Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Wed Jan 8 20:52:34 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Wed Jan 8 20:52:34 CET 2003 Input File: yannick.temp_interpret.9559 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 20:52:34 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0283458898 H23 -2.4500297442 -4.2435686800 0.0283458898 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0283458898 O23 -1.4874033256 -2.5760744676 0.0283458898 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.028346 2.593000 0.000000 0.015000 4 H23 -2.450030 -4.243569 0.028346 -1.296500 -2.245600 0.015000 5 H23 -2.450030 4.243569 0.028346 -1.296500 2.245600 0.015000 6 O1 2.974618 0.000000 0.028346 1.574100 0.000000 0.015000 7 O23 -1.487403 -2.576074 0.028346 -0.787100 -1.363200 0.015000 8 O23 -1.487403 2.576074 0.028346 -0.787100 1.363200 0.015000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.432503 5.457219 0.000000 4 H23 5.432497 5.457214 8.487148 0.000000 5 H23 5.432497 5.457214 8.487148 8.487137 0.000000 6 O1 3.788120 3.823481 1.925442 6.887284 6.887284 0.000000 7 O23 3.788143 3.823505 6.887368 1.925406 6.887248 5.152261 8 O23 3.788143 3.823505 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.452365 9.553155 6.452414 5.742075 10 N12 4.157378 7.928509 6.452365 6.452414 9.553155 5.742075 11 N3 4.157432 7.928538 9.553218 6.452395 6.452395 7.943579 12 N45 7.928509 4.157378 6.494401 9.581597 6.494450 5.789271 13 N45 7.928509 4.157378 6.494401 6.494450 9.581597 5.789271 14 N6 7.928538 4.157432 9.581660 6.494431 6.494431 7.977762 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.943550 5.742163 0.000000 10 N12 5.742163 7.943550 5.847568 0.000000 11 N3 5.742075 5.742075 5.847684 5.847684 0.000000 12 N45 7.977732 5.789358 9.599808 11.240568 11.240628 0.000000 13 N45 5.789358 7.977732 11.240568 9.599808 11.240628 5.847568 14 N6 5.789270 5.789270 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.874757 2.887836 0.000000 4 H23 2.874754 2.887833 4.491206 0.000000 5 H23 2.874754 2.887833 4.491206 4.491200 0.000000 6 O1 2.004587 2.023299 1.018900 3.644594 3.644594 0.000000 7 O23 2.004599 2.023312 3.644639 1.018881 3.644575 2.726459 8 O23 2.004599 2.023312 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.414445 5.055312 3.414471 3.038576 10 N12 2.199990 4.195587 3.414445 3.414471 5.055312 3.038576 11 N3 2.200019 4.195602 5.055346 3.414461 3.414461 4.203562 12 N45 4.195587 2.199990 3.436689 5.070363 3.436715 3.063550 13 N45 4.195587 2.199990 3.436689 3.436715 5.070363 3.063550 14 N6 4.195602 2.200019 5.070397 3.436705 3.436705 4.221650 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.203546 3.038622 0.000000 10 N12 3.038622 4.203546 3.094400 0.000000 11 N3 3.038575 3.038575 3.094461 3.094461 0.000000 12 N45 4.221634 3.063597 5.080000 5.948253 5.948285 0.000000 13 N45 3.063597 4.221634 5.948253 5.080000 5.948285 3.094400 14 N6 3.063550 3.063550 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66369848 au Total Nuclear Potential Energy 375.66369848 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992780 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.63 0.02 ONEEL_ 11 128.60 0.05 M1INT 336 0.19 0.00 DRV2EL 1 1989.67 0.72 SORT2 1 584.82 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2765.64 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357582.00 5718471.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1989.67 k2 2.93 Seward 2765.64 Communication 0.00 Elapsed times: 1 k4 2828.51 k2 3.03 Seward 7180.67 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Wed Jan 8 21:04:33 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Wed Jan 8 21:04:34 CET 2003 Input File: yannick.temp_interpret.26273 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 21:04:34 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 20:52:40 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.02835 4 H23 -2.45003 -4.24357 0.02835 5 O1 2.97462 0.00000 0.02835 6 O23 -1.48740 -2.57607 0.02835 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.02835 12 O23 -1.48740 2.57607 0.02835 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.663698 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 23 6 0 -303.56603992 0.00E+00 4 97 1 0.55E-01 -0.47E-02 0.92 0.00 SX NO 17.45 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56570493 0.33E-03 4 97 1 -0.41E-01 0.22E-02 0.91 0.30 SX NO 10.28 3 21 5 0 -303.56620757 -0.50E-03 4 97 1 -0.10E-01 -0.10E-02 0.91 1.22 QN YES 7.47 4 6 5 0 -303.56624756 -0.40E-04 6 102 1 0.77E-03 0.10E-02 0.91 1.02 QN YES 6.12 5 22 5 0 -303.56625080 -0.32E-05 6 102 1 0.43E-03 0.12E-02 0.91 1.17 QN YES 7.56 6 37 5 0 -303.56625216 -0.14E-05 4 97 1 0.31E-03 -0.33E-03 0.91 1.00 QN YES 8.91 7 9 4 0 -303.56625226 -0.10E-06 3 97 1 -0.17E-03 -0.50E-03 0.91 2.50 LS YES 6.38 8 30 4 0 -303.56625222 0.43E-07 4 97 1 -0.61E-03 0.18E-03 0.91 0.32 QN NO 8.28 9 42 4 0 -303.56625234 -0.13E-06 6 102 1 0.31E-04 0.11E-03 0.91 1.00 QN YES 9.36 10 1 4 0 -303.56625235 -0.68E-08 16 23 1 0.22E-04 0.37E-03 0.91 1.93 QN YES 5.68 11 47 4 0 -303.56625236 -0.58E-08 3 97 1 0.68E-04 0.21E-04 0.91 0.80 QN YES 9.82 12 4 4 0 -303.56625236 -0.21E-08 6 102 1 -0.16E-04 -0.11E-03 0.91 1.66 QN YES 5.93 13 18 3 0 -303.56625236 -0.88E-09 4 97 1 -0.77E-05 -0.70E-04 0.91 1.34 QN YES 7.20 14 21 3 0 -303.56625236 -0.25E-09 3 97 1 -0.70E-05 -0.47E-04 0.91 1.41 QN YES 7.46 15 13 3 0 -303.56625236 -0.15E-09 16 18 1 -0.34E-05 0.34E-04 0.91 1.53 QN YES 6.74 16 12 3 0 -303.56625236 -0.15E-09 3 97 1 0.40E-05 0.28E-04 0.91 1.73 QN YES 6.65 17 12 3 0 -303.56625236 -0.22E-09 3 97 1 0.92E-05 0.35E-04 0.91 1.88 QN YES 6.67 18 9 3 0 -303.56625236 -0.32E-09 3 97 1 0.11E-04 0.48E-04 0.91 1.93 QN YES 6.38 19 8 3 0 -303.56625236 -0.40E-09 3 97 1 0.77E-05 0.48E-04 0.91 1.80 QN YES 6.29 20 7 3 0 -303.56625236 -0.36E-09 6 102 1 -0.40E-05 0.27E-04 0.91 1.62 QN YES 6.21 21 6 3 0 -303.56625236 -0.20E-09 3 97 1 -0.31E-05 0.12E-04 0.91 1.45 QN YES 6.11 22 5 3 0 -303.56625236 -0.76E-10 3 97 1 -0.27E-05 -0.52E-05 0.91 1.44 QN YES 6.02 Convergence after 22 iterations 23 2 3 0 -303.56625236 -0.30E-10 16 21 1 -0.11E-05 -0.52E-05 0.91 1.44 QN YES 5.75 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.621380 conf/sym 111111 2222 Coeff Weight 3010 u220du 2ud0 -0.10565 0.01116 3017 u220du d20u 0.12501 0.01563 3019 u220du dudu 0.22146 0.04904 3020 u220du uddu 0.15976 0.02552 3022 u220du d02u -0.11913 0.01419 3025 u220du u20d 0.06317 0.00399 3027 u220du duud 0.15783 0.02491 3028 u220du udud 0.07222 0.00522 3030 u220du uudd 0.08277 0.00685 3031 u220du u02d -0.06021 0.00362 3040 u220du 0ud2 0.10105 0.01021 3115 u2dudu 2ud0 0.08390 0.00704 3122 u2dudu d20u -0.09938 0.00988 3124 u2dudu dudu -0.17598 0.03097 3125 u2dudu uddu -0.12697 0.01612 3127 u2dudu d02u 0.09470 0.00897 3130 u2dudu u20d -0.05022 0.00252 3132 u2dudu duud -0.12544 0.01574 3133 u2dudu udud -0.05739 0.00329 3135 u2dudu uudd -0.06579 0.00433 3145 u2dudu 0ud2 -0.08028 0.00644 3299 u2uddu dudu 0.05577 0.00311 3395 u202du 2ud0 0.10346 0.01070 3402 u202du d20u -0.12249 0.01500 3404 u202du dudu -0.21698 0.04708 3405 u202du uddu -0.15654 0.02450 3407 u202du d02u 0.11675 0.01363 3410 u202du u20d -0.06190 0.00383 3412 u202du duud -0.15465 0.02392 3413 u202du udud -0.07075 0.00501 3415 u202du uudd -0.08111 0.00658 3416 u202du u02d 0.05901 0.00348 3425 u202du 0ud2 -0.09900 0.00980 4968 u220ud 2ud0 0.06099 0.00372 4969 u220uu 2dd0 -0.05034 0.00253 4978 u220ud d20u -0.07209 0.00520 4980 u220ud dudu -0.12773 0.01631 4981 u220ud uddu -0.09218 0.00850 4982 u220uu dddu -0.13336 0.01779 4984 u220ud d02u 0.06871 0.00472 4989 u220uu d20d -0.06273 0.00393 4991 u220ud duud -0.09105 0.00829 4993 u220uu ddud -0.05809 0.00337 4997 u220uu dudd -0.09631 0.00928 4998 u220uu uddd -0.07542 0.00569 5001 u220uu d02d 0.05977 0.00357 5013 u220ud 0ud2 -0.05834 0.00340 5131 u2duud d20u 0.05748 0.00330 5133 u2duud dudu 0.10180 0.01036 5134 u2duud uddu 0.07348 0.00540 5135 u2duuu dddu 0.10606 0.01125 5137 u2duud d02u -0.05478 0.00300 5144 u2duud duud 0.07257 0.00527 5150 u2duuu dudd 0.07656 0.00586 5151 u2duuu uddd 0.05997 0.00360 5529 u202ud 2ud0 -0.05973 0.00357 5539 u202ud d20u 0.07064 0.00499 5541 u202ud dudu 0.12515 0.01566 5542 u202ud uddu 0.09032 0.00816 5543 u202uu dddu 0.13067 0.01707 5545 u202ud d02u -0.06733 0.00453 5550 u202uu d20d 0.06146 0.00378 5552 u202ud duud 0.08921 0.00796 5554 u202uu ddud 0.05692 0.00324 5558 u202uu dudd 0.09436 0.00890 5559 u202uu uddd 0.07390 0.00546 5562 u202uu d02d -0.05857 0.00343 5574 u202ud 0ud2 0.05715 0.00327 5937 u2uudd 2ud0 -0.07017 0.00492 5938 u2uudu 2dd0 0.05787 0.00335 5947 u2uudd d20u 0.08303 0.00689 5949 u2uudd dudu 0.14710 0.02164 5950 u2uudd uddu 0.10618 0.01127 5951 u2uudu dddu 0.15350 0.02356 5953 u2uudd d02u -0.07914 0.00626 5958 u2uudu d20d 0.07213 0.00520 5960 u2uudd duud 0.10484 0.01099 5962 u2uudu ddud 0.06673 0.00445 5965 u2uudd uudd 0.05502 0.00303 5966 u2uudu dudd 0.11080 0.01228 5967 u2uudu uddd 0.08670 0.00752 5970 u2uudu d02d -0.06874 0.00473 5982 u2uudd 0ud2 0.06713 0.00451 5983 u2uudu 0dd2 -0.05536 0.00306 11497 u2uuud dddu -0.11887 0.01413 11499 u2uuud d20d -0.05596 0.00313 11500 u2uuud ddud -0.05190 0.00269 11502 u2uuud dudd -0.08588 0.00737 11503 u2uuud uddd -0.06735 0.00454 11504 u2uuuu dddd -0.09990 0.00998 11506 u2uuud d02d 0.05333 0.00284 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.511125 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.05846 0.00342 1676 u22020 2du0 -0.11685 0.01365 1680 u22020 2ud0 -0.05340 0.00285 1685 u22020 ud20 -0.06295 0.00396 1701 u22020 u20d 0.16948 0.02872 1705 u22020 udud 0.39382 0.15509 1707 u22020 uudd 0.08651 0.00748 1708 u22020 u02d -0.16120 0.02599 1713 u22020 ud02 0.06056 0.00367 1716 u22020 0du2 0.11163 0.01246 1718 u22020 0ud2 0.05103 0.00260 1719 u22020 0022 -0.05302 0.00281 1829 u2du20 2du0 0.09270 0.00859 1854 u2du20 u20d -0.13463 0.01813 1858 u2du20 udud -0.31277 0.09782 1860 u2du20 uudd -0.06864 0.00471 1861 u2du20 u02d 0.12805 0.01640 1869 u2du20 0du2 -0.08863 0.00786 2113 u2ud20 udud 0.09938 0.00988 2234 u20220 2200 0.05713 0.00326 2237 u20220 2du0 0.11421 0.01304 2241 u20220 2ud0 0.05219 0.00272 2246 u20220 ud20 0.06151 0.00378 2262 u20220 u20d -0.16583 0.02750 2266 u20220 udud -0.38535 0.14850 2268 u20220 uudd -0.08465 0.00717 2269 u20220 u02d 0.15778 0.02489 2274 u20220 ud02 -0.05924 0.00351 2277 u20220 0du2 -0.10921 0.01193 2280 u20220 0022 0.05188 0.00269 3009 u220du d2u0 0.10980 0.01206 3011 u220du u2d0 -0.06335 0.00401 3114 u2dudu d2u0 -0.08717 0.00760 3116 u2dudu u2d0 0.05030 0.00253 3394 u202du d2u0 -0.10748 0.01155 3396 u202du u2d0 0.06202 0.00385 4494 u2uu20 2dd0 0.08574 0.00735 4501 u2uu20 d20d 0.10696 0.01144 4502 u2uu20 ddud 0.24062 0.05790 4505 u2uu20 dudd 0.06366 0.00405 4506 u2uu20 uddd 0.20616 0.04250 4508 u2uu20 d02d -0.10173 0.01035 4512 u2uu20 0dd2 -0.08196 0.00672 4967 u220ud d2u0 -0.06325 0.00400 4971 u220uu d2d0 0.05171 0.00267 5120 u2duud d2u0 0.05038 0.00254 5528 u202ud d2u0 0.06195 0.00384 5532 u202uu d2d0 -0.05067 0.00257 5936 u2uudd d2u0 0.07286 0.00531 5940 u2uudu d2d0 -0.05951 0.00354 6979 u22002 udud -0.05241 0.00275 7540 u20202 udud 0.05171 0.00267 Natural orbitals and occupation numbers for root 1 sym 1: 0.986499 1.999990 1.021784 0.978217 1.000000 1.013509 sym 2: 1.010333 1.020569 0.979431 0.989667 Natural orbitals and occupation numbers for root 2 sym 1: 1.000012 1.985328 1.016462 0.989413 1.863017 0.145684 sym 2: 1.001672 1.096137 0.996952 0.905322 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56625236 RASSCF energy for state 2 -303.51112489 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.493E-05 Max non-diagonal density matrix element -0.516E-05 Maximum BLB matrix element -0.112E-05 (orbital pair 16, 21 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.62137983 a.u. root number 2 E = -303.51112489 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8182 -4.5291 -3.2498 -3.2459 -2.9704 -2.9694 -1.5541 -1.5327 -0.9739 -0.8935 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0006 0.0185 0.0036 -0.0317 -0.0213 2 FE1 1s 0.0009 0.7578 -0.0005 -0.0002 0.0010 -0.0023 0.0388 0.0074 -0.0670 -0.0467 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0027 0.0275 0.0057 -0.0551 -0.0316 4 FE1 1s 0.0020 0.0258 0.0085 0.0008 0.0017 -0.0070 -0.0632 -0.0145 0.0651 -0.0054 5 FE1 1s -0.0079 -0.0161 0.0325 0.0130 -0.0016 0.0050 0.0106 0.0186 -0.0794 0.0846 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0001 -0.0015 0.0037 0.0016 0.0057 -0.0436 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1066 -0.0303 0.0009 -0.0046 -0.0004 -0.0055 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.7053 -0.2002 0.0064 -0.0319 -0.0028 -0.0388 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3820 -0.1078 0.0023 -0.0114 -0.0018 -0.0186 10 FE1 2px -0.0025 0.0002 0.0008 -0.0038 -0.0060 -0.0018 -0.0042 0.0214 0.0027 0.0326 11 FE1 2px 0.0008 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0070 -0.0010 -0.0015 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0299 -0.1058 -0.0050 -0.0010 0.0074 0.0016 13 FE1 2pz -0.0001 -0.0007 -0.0052 -0.0018 0.1981 -0.7004 -0.0349 -0.0069 0.0522 0.0116 14 FE1 2pz -0.0001 0.0003 -0.0030 -0.0010 0.1099 -0.3862 -0.0145 -0.0026 0.0223 -0.0027 15 FE1 2pz 0.0000 -0.0050 -0.0127 -0.0032 0.0006 -0.0018 0.0148 0.0028 -0.0076 0.0891 16 FE1 2pz 0.0011 0.0034 -0.0098 -0.0036 -0.0001 0.0023 -0.0065 -0.0051 0.0215 0.0526 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0007 0.0015 -0.0080 0.0017 0.1331 0.0063 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0010 0.0004 -0.0004 -0.0022 0.0009 0.0542 -0.0046 19 FE1 3d0 0.0016 0.0026 -0.0011 -0.0010 0.0022 -0.0071 0.0012 -0.0031 0.0171 -0.1112 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0001 0.0029 -0.0130 -0.0102 -0.0333 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0023 -0.0107 -0.0042 -0.0161 22 FE1 3d1+ 0.0038 0.0000 -0.0005 0.0008 -0.0001 -0.0002 0.0005 -0.0051 -0.0005 -0.0230 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 -0.0021 0.0099 0.0018 0.0154 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0012 0.0078 0.0003 0.0074 25 FE1 3d2+ 0.0033 -0.0001 0.0000 -0.0024 -0.0007 0.0002 -0.0002 -0.0022 -0.0008 -0.0150 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0019 -0.0001 0.0006 0.0000 0.0010 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0008 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0015 0.0006 0.0002 -0.0006 0.0208 0.0043 -0.0495 0.0384 31 FE2 1s 0.7787 -0.0012 0.0023 0.0011 0.0000 -0.0002 0.0451 0.0095 -0.1085 0.0809 32 FE2 1s 0.5027 -0.0003 0.0041 0.0012 0.0013 -0.0041 0.0319 0.0067 -0.0867 0.0815 33 FE2 1s 0.0095 -0.0017 -0.0084 -0.0021 -0.0037 0.0116 -0.1015 -0.0209 0.1937 -0.0772 34 FE2 1s 0.0031 0.0083 -0.0353 -0.0129 0.0018 -0.0047 0.0071 -0.0148 0.0145 -0.0652 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0014 0.0000 0.0007 -0.0013 -0.0012 0.0081 0.0250 36 FE2 2px 0.0000 0.0000 0.0351 -0.1071 0.0001 0.0000 0.0008 -0.0043 -0.0002 -0.0056 37 FE2 2px -0.0002 0.0000 0.2335 -0.7120 0.0009 0.0003 0.0059 -0.0304 -0.0013 -0.0400 38 FE2 2px 0.0006 0.0000 0.1190 -0.3629 0.0006 0.0002 0.0020 -0.0089 -0.0013 -0.0182 39 FE2 2px 0.0020 -0.0001 0.0002 0.0027 -0.0001 -0.0002 -0.0054 0.0244 0.0017 0.0405 40 FE2 2px -0.0052 0.0001 -0.0013 0.0004 -0.0002 -0.0001 -0.0039 0.0131 0.0067 0.0637 41 FE2 2pz -0.0003 0.0000 0.1068 0.0350 0.0004 -0.0013 0.0049 0.0010 -0.0072 -0.0051 42 FE2 2pz -0.0019 0.0003 0.7101 0.2329 0.0025 -0.0086 0.0348 0.0068 -0.0516 -0.0366 43 FE2 2pz -0.0020 0.0000 0.3654 0.1199 0.0013 -0.0043 0.0106 0.0022 -0.0085 -0.0371 44 FE2 2pz 0.0001 -0.0027 -0.0143 -0.0041 -0.0031 0.0096 -0.0396 -0.0091 0.0278 0.1846 45 FE2 2pz 0.0006 0.0021 -0.0102 -0.0038 0.0005 -0.0015 0.0000 -0.0028 -0.0236 0.1041 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0001 0.0001 -0.0001 -0.0018 0.0001 0.0289 0.0159 47 FE2 3d0 0.0017 -0.0002 -0.0024 -0.0009 -0.0014 0.0044 -0.0031 -0.0008 0.0198 0.0078 48 FE2 3d0 -0.0075 -0.0018 -0.0040 0.0029 -0.0011 0.0032 0.0019 0.0051 -0.0180 0.1119 49 FE2 3d1+ 0.0077 -0.0001 -0.0001 0.0030 0.0000 0.0000 0.0007 0.0078 -0.0027 0.0236 50 FE2 3d1+ 0.0046 -0.0001 -0.0003 0.0020 -0.0004 -0.0002 0.0003 0.0068 -0.0024 0.0003 51 FE2 3d1+ 0.0065 -0.0002 -0.0007 0.0030 0.0004 0.0002 0.0029 -0.0134 -0.0046 -0.0406 52 FE2 3d2+ 0.0073 -0.0001 0.0004 0.0013 0.0003 0.0001 0.0011 0.0042 -0.0050 -0.0065 53 FE2 3d2+ 0.0041 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0007 0.0032 -0.0033 -0.0110 54 FE2 3d2+ 0.0016 0.0001 -0.0001 0.0014 -0.0006 -0.0002 0.0009 0.0011 0.0017 -0.0116 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0005 0.0000 0.0001 0.0007 0.0001 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0035 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0013 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0006 58 FE2 4f3+ -0.0001 0.0000 -0.0010 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0005 -0.0001 59 H1 1s -0.0018 0.0001 -0.0004 -0.0001 0.0000 0.0002 -0.0816 0.0870 -0.1238 -0.1385 60 H1 1s -0.0028 -0.0008 0.0005 0.0012 0.0005 0.0000 -0.0040 0.0158 -0.0454 -0.0459 61 H23 1s 0.0022 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1025 -0.1217 -0.2349 0.0917 62 H23 1s 0.0027 -0.0018 0.0024 -0.0002 0.0000 -0.0006 0.0003 -0.0159 -0.0899 -0.0029 63 O1 1s -0.0025 -0.0006 -0.0027 0.0016 0.0040 -0.0018 0.3136 -0.3024 -0.0073 -0.0485 64 O1 1s 0.0014 -0.0007 0.0053 -0.0027 -0.0042 0.0008 -0.3681 0.3632 0.0154 0.0954 65 O1 2px -0.0056 -0.0004 -0.0034 0.0012 0.0034 -0.0016 -0.0237 0.0432 -0.2675 -0.3006 66 O1 2px -0.0046 0.0006 -0.0034 -0.0007 0.0022 -0.0019 -0.0098 0.0180 -0.2157 -0.2528 67 O1 2px 0.0014 0.0018 -0.0001 -0.0007 0.0002 0.0008 -0.0225 0.0077 -0.0176 -0.0639 68 O1 2pz -0.0111 0.0007 -0.0034 0.0006 -0.0035 0.0009 -0.0062 0.0231 -0.0034 0.1642 69 O1 2pz -0.0078 -0.0003 -0.0034 0.0012 -0.0032 0.0007 -0.0049 0.0156 0.0010 0.1299 70 O1 2pz -0.0019 0.0018 -0.0043 -0.0002 0.0016 -0.0032 -0.0028 0.0101 0.0357 -0.0722 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0004 0.0038 -0.0041 0.0057 0.0062 72 O1 3d1+ 0.0003 -0.0003 0.0012 -0.0008 0.0015 -0.0006 -0.0007 0.0006 0.0023 0.0010 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0007 0.0007 -0.0127 0.0124 -0.0069 -0.0081 74 O23 1s 0.0011 -0.0012 -0.0025 -0.0029 -0.0015 -0.0064 0.4231 0.4457 -0.0080 0.0099 75 O23 1s -0.0001 -0.0011 0.0055 0.0066 0.0033 0.0045 -0.4933 -0.5308 0.0213 -0.0451 76 O23 2px -0.0014 0.0006 0.0016 0.0010 -0.0001 0.0026 0.0059 0.0277 0.2572 0.0017 77 O23 2px -0.0001 -0.0005 0.0031 -0.0007 -0.0014 0.0017 0.0010 0.0087 0.2053 -0.0203 78 O23 2px 0.0063 -0.0020 0.0014 -0.0021 0.0012 -0.0005 0.0172 0.0023 0.0120 -0.0807 79 O23 2py -0.0040 0.0010 0.0024 0.0032 0.0016 0.0050 0.0130 0.0387 0.4341 -0.2168 80 O23 2py -0.0016 -0.0007 0.0038 0.0021 0.0017 0.0037 0.0028 0.0157 0.3489 -0.1937 81 O23 2py -0.0017 -0.0035 0.0017 0.0003 0.0005 -0.0014 0.0311 0.0213 0.0197 -0.0360 82 O23 2pz 0.0071 0.0007 -0.0015 -0.0021 0.0019 0.0044 0.0105 -0.0156 -0.0447 0.1352 83 O23 2pz 0.0054 -0.0008 -0.0018 -0.0037 0.0021 0.0037 0.0080 -0.0087 -0.0275 0.1171 84 O23 2pz 0.0121 0.0032 -0.0077 -0.0066 0.0011 -0.0064 0.0059 -0.0238 0.0565 -0.3022 85 O23 3d2- 0.0005 0.0003 0.0011 0.0003 -0.0004 0.0013 -0.0147 -0.0155 -0.0109 0.0061 86 O23 3d1- -0.0007 0.0005 -0.0010 -0.0017 0.0009 0.0019 0.0009 0.0009 -0.0036 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0002 0.0006 -0.0005 0.0047 0.0056 0.0106 -0.0064 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0002 -0.0002 0.0009 0.0003 0.0002 -0.0022 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0010 0.0084 0.0096 0.0068 -0.0018 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0015 -0.0009 0.0067 0.0133 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0003 0.0014 0.0022 0.0018 -0.0151 -0.0331 92 N12 2px -0.0011 -0.0005 -0.0009 0.0001 0.0018 0.0014 0.0034 -0.0042 -0.0089 -0.0483 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0008 0.0026 0.0041 0.0018 -0.0264 -0.0596 94 N12 2py 0.0009 -0.0005 -0.0016 -0.0014 0.0007 0.0013 0.0030 0.0019 -0.0125 -0.0770 95 N12 2pz -0.0005 0.0001 -0.0001 -0.0001 0.0007 0.0019 0.0037 0.0016 -0.0198 -0.0500 96 N12 2pz -0.0012 -0.0012 0.0008 -0.0001 0.0000 0.0045 0.0013 0.0029 -0.0217 -0.0418 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0058 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0006 -0.0018 0.0001 0.0079 0.0162 99 N3 2px -0.0004 -0.0015 0.0009 0.0000 -0.0006 0.0014 -0.0005 0.0000 -0.0021 0.0192 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 -0.0001 -0.0121 -0.0297 101 N3 2pz 0.0012 -0.0015 0.0003 0.0004 -0.0036 0.0017 0.0037 -0.0008 -0.0147 -0.0342 102 N45 1s -0.0002 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0035 0.0034 0.0229 -0.0433 103 N45 2px 0.0044 -0.0001 0.0013 0.0017 0.0001 0.0000 0.0068 -0.0091 -0.0538 0.1059 104 N45 2px 0.0043 -0.0003 0.0023 0.0038 0.0007 0.0006 0.0101 -0.0226 -0.0481 0.0585 105 N45 2py 0.0076 -0.0001 0.0023 0.0032 0.0002 0.0000 0.0120 -0.0169 -0.0930 0.1809 106 N45 2py 0.0031 -0.0003 0.0033 0.0045 -0.0004 0.0006 0.0109 -0.0115 -0.0712 0.1492 107 N45 2pz -0.0061 0.0001 -0.0018 -0.0026 -0.0002 0.0000 -0.0105 0.0138 0.0763 -0.1446 108 N45 2pz -0.0085 0.0003 -0.0035 -0.0014 -0.0002 -0.0003 -0.0006 0.0186 0.0729 -0.1625 109 N6 1s 0.0026 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0044 0.0088 -0.0470 110 N6 2px 0.0090 -0.0002 -0.0012 0.0026 0.0002 0.0002 0.0041 -0.0228 0.0403 -0.2332 111 N6 2px 0.0115 -0.0001 -0.0015 0.0025 0.0003 -0.0002 0.0056 -0.0278 0.0287 -0.2304 112 N6 2pz 0.0064 -0.0001 -0.0008 0.0019 0.0001 0.0001 0.0027 -0.0165 0.0285 -0.1647 113 N6 2pz 0.0068 -0.0001 -0.0016 0.0028 0.0003 0.0001 0.0070 -0.0174 0.0259 -0.1815 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8848 -0.8121 -0.8025 -0.7706 -0.7580 -0.7278 -0.7153 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9909 1.0142 1 FE1 1s -0.0237 -0.0410 0.0111 0.0020 0.0119 -0.0045 0.0041 -0.0003 -0.0015 0.0003 2 FE1 1s -0.0515 -0.0777 0.0215 0.0032 0.0209 -0.0085 0.0064 -0.0005 -0.0031 0.0016 3 FE1 1s -0.0364 -0.1067 0.0265 0.0086 0.0417 -0.0210 0.0113 -0.0012 -0.0028 -0.0042 4 FE1 1s -0.0024 0.0625 0.0102 0.0304 0.0650 0.1861 0.0979 0.0069 0.0042 0.0178 5 FE1 1s 0.0221 -0.1393 -0.1183 -0.1317 -0.2934 -0.3903 -0.1964 -0.0178 0.0419 -0.0009 6 FE1 1s -0.0489 0.0021 -0.0043 -0.0016 0.0302 0.0048 0.0648 -0.0037 0.0019 -0.0013 7 FE1 2px 0.0054 -0.0023 -0.0050 0.0058 -0.0006 0.0041 -0.0037 -0.0001 -0.0017 -0.0006 8 FE1 2px 0.0381 -0.0165 -0.0356 0.0412 -0.0043 0.0295 -0.0266 -0.0011 -0.0125 -0.0044 9 FE1 2px 0.0167 -0.0103 -0.0106 0.0263 0.0049 0.0282 -0.0326 0.0026 -0.0063 0.0045 10 FE1 2px -0.0317 0.0182 0.0382 -0.0025 0.0043 -0.0167 0.0048 0.0033 0.0693 0.0105 11 FE1 2px 0.0176 0.0468 0.0271 -0.1115 -0.0319 -0.1211 0.1477 -0.0171 -0.0375 -0.0252 12 FE1 2pz 0.0019 -0.0034 0.0012 0.0027 0.0071 0.0028 0.0042 0.0000 0.0001 0.0002 13 FE1 2pz 0.0135 -0.0241 0.0088 0.0192 0.0500 0.0201 0.0301 0.0002 0.0009 0.0016 14 FE1 2pz -0.0039 -0.0340 0.0120 0.0190 0.0542 0.0248 0.0379 0.0001 0.0015 0.0013 15 FE1 2pz 0.1013 0.0553 -0.0342 -0.0704 -0.2057 -0.1780 -0.1843 -0.0012 -0.0091 -0.0287 16 FE1 2pz 0.0747 0.1206 -0.0065 0.0039 -0.0889 0.0315 -0.1229 0.0096 -0.0103 -0.0015 17 FE1 3d0 -0.0264 -0.2127 0.0887 -0.1835 -0.5059 0.5219 0.2223 -0.0076 0.0292 0.0694 18 FE1 3d0 -0.0179 -0.0814 0.0337 -0.0734 -0.1980 0.2141 0.0993 -0.0040 0.0124 0.0281 19 FE1 3d0 -0.1056 0.0584 0.0264 0.0672 0.0845 0.2108 0.0652 0.0093 -0.0016 0.0217 20 FE1 3d1+ 0.0363 0.0124 -0.0339 0.0045 0.0262 -0.0630 0.0184 -0.1751 -0.0089 0.5675 21 FE1 3d1+ 0.0187 0.0091 -0.0210 -0.0123 0.0026 -0.0500 0.0397 -0.0615 -0.0114 0.1827 22 FE1 3d1+ 0.0249 0.0053 0.0136 -0.1456 -0.0102 -0.1274 0.1811 -0.0395 -0.0833 -0.0603 23 FE1 3d2+ -0.0171 0.0051 0.0387 0.0344 -0.0112 0.0093 -0.0169 -0.8611 0.0187 -0.1266 24 FE1 3d2+ -0.0081 0.0012 0.0235 0.0382 -0.0079 0.0174 -0.0260 -0.2620 0.0172 -0.0343 25 FE1 3d2+ 0.0028 -0.0049 0.0782 -0.0185 0.0387 0.0224 -0.0284 0.0125 -0.0575 0.0246 26 FE1 4f0 0.0004 0.0008 -0.0002 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0010 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0009 -0.0001 -0.0015 -0.0009 0.0003 0.0008 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0005 0.0000 0.0003 0.0009 0.0008 0.0009 -0.0001 0.0001 0.0001 30 FE2 1s 0.0358 0.0014 0.0012 0.0017 0.0046 0.0111 0.0097 0.0000 0.0198 0.0020 31 FE2 1s 0.0749 0.0096 0.0001 0.0038 0.0084 0.0238 0.0200 0.0000 0.0376 0.0041 32 FE2 1s 0.0780 -0.0195 0.0119 0.0039 0.0161 0.0263 0.0265 0.0000 0.0240 0.0042 33 FE2 1s -0.0683 -0.1296 -0.0066 -0.0554 -0.1069 -0.2004 -0.1441 -0.0033 -0.0133 -0.0304 34 FE2 1s -0.0033 0.2004 0.1083 0.1424 0.2776 0.4045 0.1807 0.0188 -0.0387 0.0058 35 FE2 1s 0.0307 0.0271 -0.0046 -0.0082 -0.0412 -0.0121 -0.0637 0.0026 -0.0040 -0.0002 36 FE2 2px 0.0053 0.0030 0.0113 -0.0017 0.0005 -0.0002 -0.0006 0.0006 0.0021 -0.0001 37 FE2 2px 0.0380 0.0218 0.0816 -0.0124 0.0037 -0.0017 -0.0041 0.0041 0.0151 -0.0004 38 FE2 2px 0.0191 0.0107 0.0401 -0.0082 0.0053 0.0056 -0.0075 0.0020 -0.0163 0.0005 39 FE2 2px -0.0348 -0.0369 -0.1349 -0.0193 -0.0121 -0.0252 0.0433 -0.0243 -0.0619 -0.0175 40 FE2 2px -0.0742 -0.0437 -0.1526 0.0853 -0.0293 -0.0006 -0.0049 0.0034 0.1576 -0.0028 41 FE2 2pz -0.0056 0.0084 -0.0018 0.0012 0.0018 0.0029 0.0023 0.0000 0.0008 -0.0002 42 FE2 2pz -0.0404 0.0604 -0.0129 0.0084 0.0132 0.0209 0.0167 0.0001 0.0056 -0.0017 43 FE2 2pz -0.0393 0.0387 -0.0088 0.0061 0.0103 0.0203 0.0178 -0.0003 0.0022 0.0025 44 FE2 2pz 0.2051 -0.1637 0.0322 -0.0549 -0.1253 -0.1720 -0.1430 0.0003 -0.0118 -0.0277 45 FE2 2pz 0.1158 -0.0364 0.0311 -0.0040 0.0092 0.0171 -0.0338 0.0031 -0.0069 -0.0022 46 FE2 3d0 0.0137 0.0216 -0.0005 0.0051 0.0098 0.0511 0.0400 0.0047 0.0059 -0.3589 47 FE2 3d0 0.0104 0.0177 -0.0022 0.0004 -0.0040 0.0160 0.0070 0.0012 0.0014 -0.0907 48 FE2 3d0 0.1041 0.0070 -0.0385 -0.0229 -0.1375 -0.0987 -0.0411 -0.0005 0.0226 -0.0101 49 FE2 3d1+ -0.0133 0.0046 0.0031 -0.0229 0.0141 0.0180 -0.0094 -0.0229 -0.1794 0.2596 50 FE2 3d1+ 0.0045 0.0111 0.0285 -0.0284 0.0132 0.0132 -0.0094 -0.0092 -0.1274 0.0654 51 FE2 3d1+ 0.0564 0.0209 0.1072 -0.1181 0.0206 -0.0359 0.0412 -0.0172 -0.1708 -0.0256 52 FE2 3d2+ 0.0148 -0.0013 -0.0063 0.0462 -0.0245 -0.0121 0.0277 -0.0154 -0.1314 -0.5170 53 FE2 3d2+ 0.0194 0.0046 0.0166 0.0208 -0.0138 -0.0085 0.0201 -0.0055 -0.0902 -0.1234 54 FE2 3d2+ -0.0039 0.0136 -0.0030 0.0698 0.0053 0.0752 -0.0749 0.0126 -0.0529 0.0378 55 FE2 4f0 0.0003 0.0014 0.0004 -0.0001 0.0000 0.0020 0.0012 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0002 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0021 -0.0010 -0.0006 0.0010 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0002 -0.0003 -0.0005 -0.0012 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.0933 -0.0035 -0.0201 -0.0436 -0.0125 0.0357 -0.0070 -0.0036 0.0606 -0.0165 60 H1 1s 0.0070 0.0238 -0.0672 -0.0425 -0.0344 -0.0266 0.0537 -0.0120 0.0723 -0.0282 61 H23 1s -0.1627 0.0174 0.0218 0.0132 -0.0710 0.0239 0.0255 0.0034 -0.0548 0.0072 62 H23 1s -0.0680 0.0712 0.0406 0.0230 -0.0473 0.0582 -0.0658 0.0122 -0.0679 0.0271 63 O1 1s 0.0217 0.0045 -0.0325 -0.0307 -0.0127 0.0029 -0.0006 -0.0167 0.0530 -0.0301 64 O1 1s -0.0572 0.0024 0.0169 0.0575 0.0016 -0.0669 0.0567 0.0327 -0.0313 0.0544 65 O1 2px 0.1964 0.0005 -0.0559 -0.0918 -0.0245 0.0583 -0.0122 -0.0137 0.1510 -0.0365 66 O1 2px 0.1819 -0.0146 -0.0174 -0.0697 -0.0131 0.0791 -0.0250 -0.0164 0.1065 -0.0445 67 O1 2px 0.0707 -0.0266 0.0672 0.0143 0.0155 0.0773 -0.0711 0.0020 -0.0373 -0.0027 68 O1 2pz 0.0109 0.2521 0.2928 -0.0134 0.1251 0.1313 0.0939 0.0369 0.3088 0.0245 69 O1 2pz 0.0142 0.2095 0.2525 -0.0344 0.1004 0.0954 0.0844 0.0381 0.2317 0.0267 70 O1 2pz -0.1712 0.0503 -0.0141 0.1893 0.1763 0.2747 0.0503 0.0263 0.1239 0.0441 71 O1 3d0 -0.0055 -0.0007 -0.0016 0.0032 -0.0001 -0.0044 0.0000 -0.0010 -0.0049 0.0007 72 O1 3d1+ -0.0043 -0.0024 -0.0015 0.0031 0.0005 0.0013 -0.0009 0.0010 0.0008 0.0021 73 O1 3d2+ 0.0062 -0.0014 -0.0013 -0.0023 -0.0018 0.0025 0.0006 -0.0004 0.0034 -0.0015 74 O23 1s -0.0614 0.0311 0.0207 0.0128 -0.0413 0.0041 -0.0249 0.0172 -0.0443 0.0255 75 O23 1s 0.1109 -0.0183 -0.0110 -0.0142 0.1013 0.0214 -0.0454 -0.0345 0.0192 -0.0444 76 O23 2px 0.0788 -0.0529 -0.1936 -0.5495 0.3484 0.1732 -0.2461 -0.0740 0.0556 -0.0519 77 O23 2px 0.0726 -0.0223 -0.1459 -0.4516 0.2946 0.1514 -0.2289 -0.0772 0.0286 -0.0486 78 O23 2px 0.0570 0.0255 0.1049 -0.0375 0.1092 0.1638 -0.2381 0.0079 -0.1377 0.0408 79 O23 2py 0.3669 -0.0336 0.0545 0.2776 -0.0418 -0.1445 0.1108 0.0264 0.1242 0.0088 80 O23 2py 0.3007 0.0061 0.0475 0.2273 -0.0418 -0.1310 0.0589 0.0225 0.0851 0.0000 81 O23 2py 0.0407 0.0356 -0.0118 0.0182 -0.0196 -0.0742 0.0458 -0.0083 0.0287 -0.0261 82 O23 2pz 0.2641 0.2569 -0.3776 0.1553 0.1675 0.3369 0.3220 -0.0408 -0.2415 0.0299 83 O23 2pz 0.2122 0.1969 -0.3236 0.1437 0.1281 0.2865 0.2409 -0.0432 -0.1766 0.0231 84 O23 2pz -0.1679 0.1414 0.1308 0.0316 0.3892 0.3287 0.4397 -0.0168 -0.1531 -0.0097 85 O23 3d2- -0.0085 -0.0009 0.0023 0.0013 -0.0050 0.0020 0.0034 0.0014 -0.0031 0.0008 86 O23 3d1- 0.0000 0.0018 -0.0032 0.0010 -0.0009 0.0012 -0.0042 -0.0002 0.0016 0.0015 87 O23 3d0 0.0063 -0.0010 0.0014 -0.0018 0.0038 -0.0046 -0.0052 0.0010 0.0040 -0.0008 88 O23 3d1+ 0.0014 0.0015 0.0000 0.0032 -0.0020 -0.0014 0.0016 0.0023 -0.0002 0.0002 89 O23 3d2+ 0.0031 0.0005 -0.0008 0.0016 0.0015 -0.0026 0.0000 0.0018 0.0010 -0.0004 90 N12 1s 0.0171 0.0713 -0.0244 -0.0558 -0.0737 -0.0632 0.0059 -0.0035 -0.0049 -0.0068 91 N12 2px -0.0421 -0.1650 0.0623 0.1376 0.1804 0.1500 -0.0178 0.0045 0.0128 0.0236 92 N12 2px -0.0466 -0.1620 0.0404 0.2140 0.1825 0.2452 -0.1058 0.0360 0.0285 0.0491 93 N12 2py -0.0707 -0.2898 0.1003 0.2417 0.3138 0.2677 -0.0363 0.0267 0.0166 0.0339 94 N12 2py -0.0824 -0.2493 0.1196 0.2282 0.2991 0.2911 -0.0286 0.0301 0.0032 0.0576 95 N12 2pz -0.0587 -0.2407 0.0848 0.1942 0.2388 0.2277 -0.0266 0.0139 0.0142 0.0312 96 N12 2pz -0.0627 -0.2907 0.0935 0.2315 0.3245 0.2456 -0.0024 0.0301 0.0323 0.0533 97 N3 1s 0.0067 0.0252 -0.0062 0.0294 -0.0240 0.0313 -0.0821 0.0046 0.0033 0.0055 98 N3 2px 0.0190 0.0656 -0.0153 0.0752 -0.0720 0.0898 -0.2182 0.0152 0.0082 0.0122 99 N3 2px 0.0237 0.0239 -0.0046 0.1005 -0.0402 0.0955 -0.2396 0.0282 0.0083 0.0387 100 N3 2pz -0.0367 -0.1257 0.0292 -0.1612 0.1231 -0.1706 0.4381 -0.0318 -0.0154 -0.0388 101 N3 2pz -0.0327 -0.1572 0.0422 -0.1950 0.1645 -0.2174 0.5429 -0.0569 -0.0345 -0.0719 102 N45 1s -0.0794 0.0399 -0.0577 0.0239 0.0002 0.0149 0.0230 0.0005 0.0500 0.0009 103 N45 2px 0.1975 -0.0979 0.1383 -0.0559 -0.0052 -0.0377 -0.0568 -0.0013 -0.1259 -0.0043 104 N45 2px 0.2219 -0.0514 0.2346 -0.1200 -0.0002 -0.0495 -0.0493 -0.0049 -0.1919 -0.0077 105 N45 2py 0.3426 -0.1642 0.2578 -0.1055 -0.0046 -0.0634 -0.1037 -0.0007 -0.2175 0.0017 106 N45 2py 0.2896 -0.1202 0.1975 -0.0682 -0.0318 -0.0494 -0.1062 0.0018 -0.1918 0.0063 107 N45 2pz -0.2794 0.1274 -0.2110 0.0815 0.0038 0.0477 0.0787 0.0000 0.1791 0.0045 108 N45 2pz -0.3135 0.2048 -0.2391 0.1375 0.0007 0.1003 0.1335 0.0046 0.2120 0.0016 109 N6 1s -0.0103 0.0396 0.0404 -0.0135 0.0118 0.0170 0.0020 -0.0007 -0.0529 0.0014 110 N6 2px -0.0480 0.1954 0.2066 -0.0650 0.0611 0.0868 0.0085 -0.0018 -0.2617 0.0085 111 N6 2px -0.0139 0.1811 0.2485 -0.0697 0.0794 0.0981 0.0000 -0.0008 -0.2901 0.0139 112 N6 2pz -0.0309 0.1354 0.1515 -0.0447 0.0410 0.0577 0.0039 -0.0003 -0.1861 0.0061 113 N6 2pz -0.0327 0.1700 0.1566 -0.0621 0.0494 0.0718 0.0350 -0.0025 -0.2045 0.0024 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1987 -0.1739 -0.1614 -0.1418 -0.1319 -0.1045 -0.0893 Occ. No. 0.9885 1.4318 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0062 -0.0172 -0.0010 0.0000 0.0002 0.0009 -0.0239 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0170 -0.0368 -0.0013 0.0033 0.0003 0.0037 -0.0530 3 FE1 1s -0.0044 -0.0114 -0.0007 -0.0004 -0.0399 -0.0067 -0.0127 0.0016 -0.0052 -0.0507 4 FE1 1s 0.0102 0.0404 -0.0074 -0.0258 0.3540 0.0631 0.1061 -0.0678 0.1136 0.6382 5 FE1 1s 0.0357 0.0064 0.0610 -1.7834 -1.9819 -0.4849 0.4598 0.2915 -3.3258 -0.3229 6 FE1 1s 0.0089 0.0055 0.0030 -0.0833 0.6341 0.0316 -0.8065 -0.0971 -3.4942 -2.0438 7 FE1 2px 0.0016 -0.0003 -0.0002 0.0001 0.0000 0.0017 -0.0001 -0.0021 0.0004 0.0006 8 FE1 2px 0.0120 -0.0022 -0.0013 0.0007 -0.0003 0.0126 -0.0010 -0.0149 0.0031 0.0041 9 FE1 2px -0.0023 -0.0006 -0.0018 0.0011 0.0040 -0.0105 -0.0023 -0.0002 0.0035 0.0068 10 FE1 2px -0.0282 -0.0012 0.0414 -0.0090 -0.0409 0.2758 0.0063 -0.0629 -0.0108 -0.0637 11 FE1 2px 0.0299 -0.0035 -0.0129 -0.0506 0.0093 0.1513 -0.3207 2.1997 0.0230 -0.0970 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0007 -0.0003 0.0033 0.0004 -0.0026 0.0005 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0081 -0.0050 -0.0022 0.0237 0.0025 -0.0191 0.0032 14 FE1 2pz 0.0001 0.0018 0.0006 -0.0109 0.0168 0.0021 -0.0105 -0.0022 0.0005 0.0266 15 FE1 2pz -0.0053 -0.0451 -0.0008 0.0463 -0.1973 -0.0385 0.1893 0.0659 -0.1227 -0.3352 16 FE1 2pz -0.0189 -0.0142 -0.0137 0.6072 0.8297 0.2240 -1.2397 -0.2458 2.5204 1.2771 17 FE1 3d0 -0.0301 0.0559 0.0067 -0.0002 -0.0204 -0.0044 0.0230 0.0039 -0.0198 -0.0275 18 FE1 3d0 -0.0030 0.0316 0.0038 0.0142 -0.0028 -0.0044 0.0115 0.0018 0.0073 -0.0176 19 FE1 3d0 -0.0171 0.0181 -0.0096 0.0999 0.1440 0.0715 0.0375 -0.0254 -0.0114 0.1100 20 FE1 3d1+ -0.6480 -0.0260 -0.0130 -0.0004 0.0032 -0.0089 -0.0070 -0.0202 0.0064 0.0061 21 FE1 3d1+ -0.2037 -0.0104 -0.0062 -0.0003 0.0023 -0.0167 -0.0061 0.0027 0.0037 0.0028 22 FE1 3d1+ 0.0796 0.0044 -0.0503 0.0098 0.0233 -0.0434 0.1047 -0.3740 -0.0281 0.0891 23 FE1 3d2+ 0.1479 0.0007 -0.0219 -0.0006 -0.0030 0.0152 0.0061 -0.0015 -0.0048 -0.0018 24 FE1 3d2+ 0.0396 -0.0006 -0.0003 -0.0013 -0.0059 0.0056 0.0003 -0.0104 -0.0021 -0.0115 25 FE1 3d2+ -0.0296 0.0044 -0.0438 0.0043 0.0462 0.0811 0.0120 0.2061 -0.0009 0.1464 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0017 0.0019 -0.0018 0.0172 -0.0131 0.0002 -0.0114 0.0008 0.0150 -0.0322 31 FE2 1s 0.0035 0.0032 -0.0039 0.0426 -0.0293 -0.0001 -0.0215 0.0024 0.0338 -0.0763 32 FE2 1s 0.0029 0.0080 -0.0026 0.0237 -0.0291 0.0030 -0.0420 0.0002 0.0345 -0.0609 33 FE2 1s -0.0126 -0.0542 0.0141 -0.2686 0.1588 0.0055 0.1415 -0.0168 -0.2838 0.4740 34 FE2 1s -0.0404 -0.0042 -0.0608 1.5094 1.6140 0.4978 -1.3073 -0.3237 2.7065 2.6580 35 FE2 1s -0.0058 -0.0042 -0.0040 -0.5102 0.1715 0.0132 1.1454 0.0869 3.9225 0.4018 36 FE2 2px 0.0002 -0.0003 0.0022 -0.0002 -0.0005 0.0036 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0014 -0.0022 0.0164 -0.0012 -0.0039 0.0261 -0.0009 -0.0001 -0.0025 -0.0004 38 FE2 2px -0.0002 0.0004 -0.0104 -0.0020 -0.0012 -0.0042 -0.0049 0.0115 -0.0008 0.0002 39 FE2 2px 0.0241 0.0086 -0.0366 0.0368 0.0210 0.1373 0.0977 -0.2219 0.0137 -0.0236 40 FE2 2px -0.0109 -0.0047 0.0756 -0.0306 0.0128 -1.7339 -0.0151 -1.3543 0.0026 0.0316 41 FE2 2pz -0.0001 -0.0004 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0007 42 FE2 2pz -0.0006 -0.0033 -0.0001 -0.0147 -0.0156 -0.0014 -0.0084 -0.0024 -0.0047 -0.0048 43 FE2 2pz 0.0021 0.0054 0.0005 0.0318 0.0010 -0.0021 0.0140 0.0006 0.0187 -0.0299 44 FE2 2pz -0.0116 -0.0496 -0.0040 -0.3558 -0.0988 0.0298 -0.2801 0.0014 -0.1597 0.2709 45 FE2 2pz -0.0085 -0.0051 -0.0126 1.3317 1.3216 0.0802 0.8121 0.0208 1.9110 0.6744 46 FE2 3d0 -0.2880 -0.7621 -0.0747 0.0201 0.0162 -0.0010 0.0177 0.0001 0.0210 0.0037 47 FE2 3d0 -0.0724 -0.2097 -0.0192 0.0005 -0.0028 0.0010 0.0133 -0.0028 0.0009 0.0046 48 FE2 3d0 0.0127 -0.0140 0.0298 -0.1480 -0.1104 -0.0760 0.0429 0.1133 -0.2309 -0.0993 49 FE2 3d1+ 0.2280 -0.2786 0.7844 0.0028 0.0026 -0.0183 0.0025 -0.0210 0.0042 0.0006 50 FE2 3d1+ 0.0568 -0.0728 0.1534 0.0000 -0.0013 0.0130 0.0008 -0.0048 -0.0003 -0.0033 51 FE2 3d1+ 0.0264 0.0113 -0.1211 -0.0176 -0.0078 -0.2527 0.0385 -0.2442 -0.0358 -0.0116 52 FE2 3d2+ -0.4681 0.3694 0.4360 0.0003 -0.0011 0.0104 0.0006 -0.0055 -0.0012 0.0046 53 FE2 3d2+ -0.1037 0.0949 0.0788 -0.0031 -0.0050 0.0111 -0.0003 0.0071 -0.0040 -0.0056 54 FE2 3d2+ -0.0116 -0.0020 -0.0478 0.0271 0.0412 -0.1460 -0.0011 -0.1732 0.0392 0.0865 55 FE2 4f0 0.0002 0.0009 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0001 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0004 59 H1 1s 0.0139 -0.0113 0.0271 -0.0072 0.0185 -0.0039 0.0189 0.0091 -0.0184 0.0347 60 H1 1s 0.0255 -0.0056 0.0440 0.0380 -0.0582 -0.0652 -0.0432 0.0018 0.0751 -0.1553 61 H23 1s -0.0239 -0.0144 -0.0297 -0.0153 0.0317 0.0035 0.0345 -0.0049 -0.0329 0.0725 62 H23 1s -0.0274 -0.0009 -0.0442 0.0991 -0.0696 0.0373 -0.0105 -0.0030 0.1410 -0.3148 63 O1 1s 0.0256 -0.0047 0.0445 -0.0226 0.0429 -0.0328 0.0294 0.0246 -0.0241 0.0512 64 O1 1s -0.0393 0.0059 -0.0549 0.0777 -0.1390 0.1762 -0.0769 -0.1095 0.0881 -0.2068 65 O1 2px 0.0278 -0.0205 0.0698 0.0181 -0.0270 0.0500 -0.0069 -0.0415 0.0162 -0.0132 66 O1 2px 0.0349 -0.0227 0.0682 -0.0105 -0.0305 0.1025 -0.0339 -0.0773 0.0098 0.0091 67 O1 2px 0.0053 -0.0016 -0.0072 -0.1496 0.1942 0.3712 0.1529 -0.0679 -0.2534 0.5291 68 O1 2pz -0.0484 0.0465 0.1104 -0.0195 -0.0040 -0.0398 0.0299 -0.0462 -0.0052 0.0217 69 O1 2pz -0.0509 0.0425 0.0941 -0.0257 0.0027 -0.0538 0.0555 -0.0597 -0.0158 0.0454 70 O1 2pz -0.0499 0.0149 0.0486 0.1968 0.1515 -0.1531 -0.1484 -0.5237 0.2596 0.0323 71 O1 3d0 -0.0009 0.0007 -0.0021 -0.0008 0.0006 -0.0036 -0.0019 0.0019 0.0006 0.0002 72 O1 3d1+ -0.0023 0.0003 0.0023 0.0011 0.0012 0.0007 -0.0007 0.0014 0.0008 0.0001 73 O1 3d2+ 0.0015 -0.0010 0.0023 0.0013 -0.0021 0.0031 -0.0010 -0.0022 0.0006 -0.0009 74 O23 1s -0.0307 -0.0061 -0.0445 -0.0428 0.0761 0.0326 0.0613 -0.0176 -0.0432 0.1118 75 O23 1s 0.0509 0.0201 0.0554 0.1479 -0.2252 -0.1719 -0.2140 0.0885 0.1885 -0.4042 76 O23 2px -0.0543 0.0620 0.0257 -0.0145 0.0042 0.0869 0.0134 -0.0588 -0.0105 -0.0083 77 O23 2px -0.0474 0.0627 0.0189 0.0126 -0.0021 0.0483 0.0332 -0.0402 -0.0002 -0.0549 78 O23 2px -0.0359 0.0192 -0.0827 0.2481 -0.0362 0.6107 0.2022 -0.2553 0.2117 -0.2788 79 O23 2py 0.0849 -0.0064 0.0701 -0.0251 0.0435 0.0110 0.0327 -0.0065 -0.0252 0.0568 80 O23 2py 0.0961 -0.0002 0.0680 0.0298 0.0388 0.0734 0.1131 -0.0464 -0.0162 0.0112 81 O23 2py 0.0392 0.0024 0.0318 0.2732 -0.3516 -0.0048 -0.0543 0.0547 0.3327 -1.3083 82 O23 2pz 0.0830 0.0615 -0.0971 -0.0413 -0.0124 0.0315 0.0580 0.0478 -0.0222 0.0418 83 O23 2pz 0.0798 0.0530 -0.0833 -0.0586 -0.0074 0.0326 0.0875 0.0590 -0.0392 0.0813 84 O23 2pz 0.0245 0.0340 -0.1004 0.2987 0.2291 0.5141 -0.3797 0.3359 0.3910 0.0678 85 O23 3d2- -0.0011 -0.0013 -0.0022 0.0019 -0.0028 -0.0039 -0.0026 0.0023 0.0009 -0.0019 86 O23 3d1- -0.0025 -0.0012 0.0019 -0.0018 -0.0019 -0.0003 -0.0003 0.0004 -0.0003 0.0002 87 O23 3d0 0.0013 0.0003 0.0021 -0.0013 0.0002 0.0039 -0.0027 -0.0024 0.0011 0.0010 88 O23 3d1+ -0.0007 -0.0003 0.0010 -0.0012 -0.0011 0.0011 0.0003 0.0029 -0.0008 -0.0001 89 O23 3d2+ 0.0022 0.0001 0.0009 -0.0011 0.0018 -0.0006 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0016 0.0086 -0.0303 0.0035 0.0250 -0.0046 -0.0126 -0.0356 91 N12 2px -0.0263 0.0065 0.0038 -0.0103 0.0196 -0.0211 0.0042 0.0637 -0.0077 0.0275 92 N12 2px -0.0585 0.0054 0.0174 0.0037 -0.0112 -0.0019 0.0562 -0.0072 -0.0462 -0.0133 93 N12 2py -0.0370 0.0118 0.0048 -0.0166 0.0293 -0.0002 0.0254 -0.0396 -0.0149 0.0707 94 N12 2py -0.0666 0.0127 -0.0092 0.0114 0.0165 0.0281 0.1518 -0.1388 -0.0947 0.1479 95 N12 2pz -0.0325 0.0102 0.0039 -0.0052 0.0430 0.0079 -0.0718 -0.0243 0.0766 0.0932 96 N12 2pz -0.0553 0.0125 0.0138 -0.0129 0.0110 0.0031 -0.0299 -0.0776 0.0741 0.0845 97 N3 1s -0.0098 -0.0008 0.0011 0.0043 -0.0126 -0.0081 0.0065 0.0096 -0.0033 -0.0159 98 N3 2px -0.0223 -0.0011 0.0025 0.0070 0.0027 -0.0074 -0.0370 0.0007 0.0326 0.0148 99 N3 2px -0.0530 -0.0009 0.0029 -0.0070 0.0330 0.0165 -0.0855 -0.1492 0.0923 0.0661 100 N3 2pz 0.0620 0.0046 -0.0045 -0.0105 0.0190 0.0139 0.0041 0.0074 0.0073 0.0525 101 N3 2pz 0.1047 0.0070 -0.0143 -0.0241 0.0020 0.0090 0.0489 0.0740 -0.0288 0.0632 102 N45 1s 0.0001 0.0021 0.0198 0.0449 -0.0011 0.0142 0.0081 0.0052 0.0243 -0.0402 103 N45 2px -0.0005 -0.0004 -0.0569 -0.0154 0.0291 -0.0994 0.0210 -0.0349 -0.0079 0.0291 104 N45 2px 0.0145 -0.0025 -0.1024 0.0328 0.0598 -0.1043 0.1171 -0.0322 0.0060 -0.0229 105 N45 2py 0.0029 -0.0081 -0.0968 -0.0278 0.0380 0.0465 0.0381 0.0441 -0.0377 0.0998 106 N45 2py 0.0000 -0.0077 -0.1007 0.0711 0.1054 0.1334 0.1724 0.1446 -0.0233 0.1718 107 N45 2pz 0.0017 0.0108 0.0808 0.0947 0.0412 -0.0040 0.0754 0.0176 0.1084 -0.0591 108 N45 2pz -0.0044 0.0007 0.1226 0.0356 -0.0587 -0.0416 -0.0335 0.0710 0.1689 -0.2325 109 N6 1s 0.0016 0.0030 -0.0202 0.0230 0.0018 -0.0152 0.0040 0.0000 0.0140 -0.0194 110 N6 2px 0.0086 0.0119 -0.1122 0.0155 -0.0213 -0.0064 -0.0245 0.0176 0.0196 -0.0472 111 N6 2px 0.0098 0.0173 -0.1577 -0.0217 -0.0492 0.1102 -0.1016 0.0559 0.0294 -0.0549 112 N6 2pz 0.0059 0.0134 -0.0796 0.0493 0.0239 0.0018 0.0466 0.0004 0.0560 -0.0387 113 N6 2pz 0.0134 0.0109 -0.1087 0.0298 -0.0065 0.0402 0.0411 0.0128 0.0814 -0.1145 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0771 -0.0556 -0.0406 -0.0304 -0.0245 -0.0191 -0.0038 0.0084 0.0130 0.0363 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0022 -0.0020 -0.0012 -0.0020 0.0055 -0.0078 0.0027 0.0177 0.0151 0.0002 2 FE1 1s 0.0044 -0.0040 0.0002 -0.0014 0.0117 -0.0166 0.0018 0.0399 0.0122 0.0081 3 FE1 1s 0.0061 -0.0058 -0.0145 -0.0166 0.0126 -0.0182 0.0210 0.0398 0.1176 -0.0291 4 FE1 1s -0.1254 0.0002 0.3666 0.1554 0.5201 -0.1097 0.3972 0.5448 -2.1537 0.4717 5 FE1 1s -0.2529 0.5032 3.7824 0.1665 -2.8450 0.2398 -0.1898 -4.9904 -0.6378 -2.6505 6 FE1 1s 0.1741 0.3816 1.8624 0.3687 -0.6422 0.1882 -0.5067 -1.7667 -0.7682 -0.5911 7 FE1 2px 0.0023 0.0002 0.0007 -0.0010 -0.0010 0.0026 -0.0015 0.0006 -0.0002 -0.0015 8 FE1 2px 0.0167 0.0017 0.0048 -0.0072 -0.0070 0.0188 -0.0109 0.0044 -0.0014 -0.0110 9 FE1 2px 0.0194 -0.0024 0.0037 -0.0163 0.0030 0.0066 0.0028 -0.0119 -0.0069 0.0056 10 FE1 2px -0.5032 -0.1497 -0.0469 0.3940 -0.0047 0.1511 -0.0852 0.0439 0.0218 -0.0316 11 FE1 2px 0.1287 1.1600 -0.0129 0.1928 -0.4316 0.5258 -0.4006 1.1012 0.2296 -0.9855 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0004 -0.0009 -0.0030 0.0038 0.0080 -0.0044 -0.0009 13 FE1 2pz -0.0053 -0.0054 -0.0001 -0.0030 -0.0062 -0.0219 0.0275 0.0581 -0.0318 -0.0062 14 FE1 2pz -0.0088 -0.0042 0.0056 0.0031 -0.0423 -0.0178 0.0172 -0.0148 0.0074 -0.0141 15 FE1 2pz 0.0843 0.0093 -0.3108 -0.1616 0.2744 0.2482 -0.5923 0.3626 0.6133 0.1936 16 FE1 2pz -0.1666 -0.3817 -1.2381 -0.2308 1.2479 -0.4068 1.2048 3.5609 0.4502 1.4662 17 FE1 3d0 0.0039 0.0002 0.0041 0.0006 0.0326 -0.0100 0.0710 0.0372 0.0807 0.0187 18 FE1 3d0 0.0029 0.0019 0.0215 0.0027 0.0258 -0.0091 0.0865 0.0098 -0.0028 -0.0188 19 FE1 3d0 0.0201 0.0108 -0.3534 0.2128 -0.5107 -0.0661 -0.4132 -0.9813 0.1218 0.1058 20 FE1 3d1+ -0.0161 -0.0252 0.0033 0.0138 -0.0126 0.0649 -0.0048 -0.0081 -0.0072 0.0061 21 FE1 3d1+ 0.0142 0.0030 0.0020 0.0025 -0.0201 0.0426 -0.0036 0.0036 0.0027 0.0033 22 FE1 3d1+ 0.1498 -0.0227 -0.0220 0.0535 0.2981 -0.2026 0.1851 -0.2767 -0.1840 0.2208 23 FE1 3d2+ 0.0134 0.0162 -0.0016 -0.0021 -0.0197 0.0392 0.0094 0.0254 0.0104 -0.0114 24 FE1 3d2+ -0.0171 -0.0234 0.0039 -0.0094 -0.0282 0.0302 -0.0071 0.0264 0.0209 -0.0141 25 FE1 3d2+ 0.3312 0.5213 -0.0803 0.3630 0.2888 -0.0863 0.1767 -0.1466 -0.2385 0.1554 26 FE1 4f0 0.0003 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0021 -0.0006 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0003 0.0002 -0.0001 -0.0010 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0005 0.0003 -0.0014 0.0002 -0.0008 0.0002 0.0008 29 FE1 4f3+ -0.0001 0.0000 0.0005 -0.0001 0.0005 -0.0003 -0.0008 -0.0001 -0.0013 0.0002 30 FE2 1s -0.0003 -0.0016 0.0065 0.0059 -0.0350 -0.0021 -0.0405 0.0153 0.0431 0.0961 31 FE2 1s 0.0009 -0.0043 0.0079 0.0119 -0.0807 -0.0056 -0.0804 0.0320 0.0779 0.1994 32 FE2 1s -0.0074 -0.0007 0.0428 0.0201 -0.0809 -0.0026 -0.1440 0.0465 0.1835 0.3093 33 FE2 1s -0.0358 -0.0427 -0.2156 0.0220 -0.1889 -0.3091 1.5834 -0.2584 -2.3511 -2.3176 34 FE2 1s -0.2218 -0.5603 -3.3949 -0.1935 1.9205 -0.4560 -0.4690 5.2826 3.7416 4.0615 35 FE2 1s 0.1246 -0.3394 -2.0609 -0.3866 1.0594 0.0223 0.4098 1.5181 0.3926 0.3282 36 FE2 2px 0.0019 0.0000 0.0003 -0.0036 -0.0036 0.0038 -0.0016 0.0037 0.0022 -0.0050 37 FE2 2px 0.0139 0.0002 0.0022 -0.0261 -0.0266 0.0277 -0.0114 0.0272 0.0164 -0.0369 38 FE2 2px 0.0065 0.0058 -0.0014 0.0075 -0.0173 0.0210 -0.0088 0.0204 0.0076 -0.0239 39 FE2 2px -0.3375 -0.3423 0.0218 -0.0793 0.3539 -0.3660 0.2148 -0.4950 -0.1785 0.5610 40 FE2 2px 1.0762 -0.3857 0.2445 -1.5474 -0.4990 -0.4099 -0.2422 0.0623 0.2977 -0.2123 41 FE2 2pz 0.0014 0.0006 -0.0019 -0.0017 0.0105 0.0033 -0.0005 -0.0027 0.0028 -0.0050 42 FE2 2pz 0.0100 0.0042 -0.0140 -0.0128 0.0776 0.0243 -0.0040 -0.0200 0.0207 -0.0367 43 FE2 2pz 0.0085 0.0029 -0.0029 0.0013 0.0129 0.0062 0.0128 -0.0449 -0.0259 -0.0218 44 FE2 2pz -0.1778 -0.0873 0.0954 0.0313 -0.6542 -0.2583 -0.1083 1.1736 0.1207 0.8133 45 FE2 2pz 0.1977 -0.3127 -2.8767 -0.6154 2.2490 0.3877 -0.7282 2.1598 1.2111 0.9571 46 FE2 3d0 -0.0044 0.0097 0.0731 0.0134 0.0111 -0.0009 0.0243 -0.0256 0.0258 -0.0010 47 FE2 3d0 0.0024 0.0067 0.0371 0.0107 0.0662 -0.0027 0.0503 0.0071 -0.0468 -0.0166 48 FE2 3d0 -0.0655 -0.1268 -0.4530 -0.4132 -0.7125 0.1778 -1.1572 1.0236 0.7819 0.4292 49 FE2 3d1+ -0.0005 0.0492 -0.0032 0.0089 0.0041 -0.0112 0.0053 -0.0056 -0.0051 0.0147 50 FE2 3d1+ -0.0334 0.0044 -0.0060 0.0101 -0.0024 0.0049 -0.0006 0.0012 0.0035 -0.0127 51 FE2 3d1+ 0.0303 -0.2985 0.0946 -0.2663 0.0556 -0.0421 -0.1015 0.0561 0.0720 -0.1162 52 FE2 3d2+ 0.0458 -0.0317 0.0069 -0.0115 -0.0002 -0.0075 -0.0074 0.0039 -0.0012 -0.0027 53 FE2 3d2+ -0.0156 -0.0294 0.0073 -0.0048 -0.0008 0.0098 -0.0116 0.0114 0.0087 -0.0093 54 FE2 3d2+ 0.3913 0.3069 -0.0927 0.0749 -0.0168 -0.2286 0.1589 -0.2173 -0.0595 0.2053 55 FE2 4f0 -0.0008 0.0005 0.0020 0.0007 0.0005 -0.0003 0.0013 0.0002 -0.0015 -0.0008 56 FE2 4f1+ -0.0012 0.0006 0.0003 -0.0019 -0.0010 0.0009 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0012 -0.0013 0.0007 -0.0014 -0.0007 0.0006 0.0003 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0015 0.0003 0.0000 -0.0001 0.0000 0.0000 -0.0009 0.0007 59 H1 1s -0.0306 -0.0497 -0.0121 0.0014 -0.0145 0.0151 0.0241 0.0066 -0.0802 -0.0135 60 H1 1s 0.2949 0.2846 0.0423 -0.1415 -0.1246 -0.0997 0.0830 0.1533 -0.2443 -0.2238 61 H23 1s 0.0093 0.0389 -0.0274 -0.0028 -0.0489 -0.0491 0.0051 0.0411 -0.1269 -0.0572 62 H23 1s -0.2222 -0.2791 0.0586 0.1310 0.1009 0.0525 0.3163 0.0166 -0.5563 -0.3327 63 O1 1s -0.0452 -0.0393 -0.0001 0.0281 0.0092 -0.0104 0.0496 -0.0207 -0.0409 -0.0058 64 O1 1s 0.0469 0.0359 0.0191 -0.0465 -0.0356 0.0499 -0.1292 0.0768 0.1314 0.0302 65 O1 2px 0.0783 0.1190 0.0215 -0.0064 0.0437 -0.0489 0.0123 -0.0150 0.0666 -0.0629 66 O1 2px 0.0326 0.1311 0.0230 0.0079 0.0390 -0.0837 -0.0380 -0.0411 0.1930 -0.0544 67 O1 2px -1.5383 -1.6269 -0.1558 0.6747 -0.0573 0.3081 0.3424 -0.2778 -0.8491 0.8537 68 O1 2pz -0.0165 0.0170 0.0494 0.0657 0.0842 0.0322 -0.0192 0.0456 -0.0474 -0.0532 69 O1 2pz -0.0142 0.0174 0.0778 0.0772 0.2088 0.0468 -0.0133 0.0731 -0.1012 -0.0497 70 O1 2pz 0.2353 -0.3391 -0.3912 -0.4469 -0.6597 -0.7310 0.5171 -1.1489 0.2856 0.2734 71 O1 3d0 -0.0020 0.0014 -0.0001 0.0019 0.0019 -0.0029 0.0008 -0.0033 0.0013 0.0027 72 O1 3d1+ 0.0001 -0.0011 -0.0012 -0.0007 -0.0027 -0.0025 0.0043 -0.0063 -0.0019 -0.0055 73 O1 3d2+ 0.0016 0.0017 -0.0012 -0.0031 -0.0025 -0.0007 0.0001 0.0030 -0.0090 -0.0056 74 O23 1s 0.0183 0.0379 0.0108 -0.0256 -0.0409 -0.0149 0.0417 0.0304 -0.0499 -0.1028 75 O23 1s 0.0432 -0.0263 0.0195 0.0662 0.1179 0.0309 -0.0818 -0.0791 0.1103 0.4161 76 O23 2px -0.0836 0.0372 -0.0179 -0.0975 -0.1086 -0.0530 -0.1130 0.0970 -0.0024 -0.0516 77 O23 2px -0.1133 0.0438 -0.0136 -0.1442 -0.1475 -0.0905 -0.1463 0.1755 -0.0652 -0.1423 78 O23 2px -0.0985 -0.2395 -0.1980 1.4602 1.7299 0.3409 1.2065 -1.7153 -0.3376 1.1613 79 O23 2py 0.1091 0.0898 -0.0493 0.0462 -0.0679 -0.0781 -0.0431 0.0468 -0.0919 0.1207 80 O23 2py 0.0934 0.1050 -0.0505 0.0874 0.0233 -0.1190 0.0183 0.0588 -0.2936 0.1497 81 O23 2py -1.1738 -1.4850 0.3129 -0.1763 0.8950 0.8814 -0.0452 -0.5244 1.1691 -0.7193 82 O23 2pz 0.0129 -0.0016 0.1147 -0.0899 0.1513 -0.0088 0.0098 0.0347 -0.0701 -0.0523 83 O23 2pz 0.0124 0.0125 0.1744 -0.1315 0.3231 0.0270 0.0040 0.0932 -0.1330 -0.0462 84 O23 2pz -0.1468 0.3004 -0.9876 1.3989 -1.0746 -0.1197 0.5596 -0.8801 0.3620 -0.8077 85 O23 3d2- -0.0031 -0.0040 -0.0028 0.0026 -0.0005 -0.0020 0.0021 0.0009 -0.0157 -0.0044 86 O23 3d1- 0.0016 -0.0033 0.0034 -0.0006 0.0060 -0.0014 -0.0087 0.0057 0.0015 0.0144 87 O23 3d0 0.0020 -0.0009 0.0018 -0.0015 -0.0009 0.0047 -0.0007 -0.0009 0.0040 -0.0009 88 O23 3d1+ -0.0029 0.0046 0.0009 -0.0034 0.0016 0.0063 -0.0005 0.0037 0.0018 0.0104 89 O23 3d2+ -0.0031 -0.0020 0.0017 -0.0012 0.0006 -0.0015 -0.0023 -0.0003 0.0104 0.0024 90 N12 1s 0.0058 -0.0030 0.0040 0.0017 0.0146 -0.0017 -0.0019 0.0633 -0.0365 0.0109 91 N12 2px -0.0534 -0.0158 -0.0153 -0.0550 0.0405 -0.2271 0.0343 -0.1513 0.0378 0.0928 92 N12 2px -0.2912 -0.2184 -0.0897 -0.1561 0.0322 -0.6229 -0.0242 -0.4449 0.1877 0.3364 93 N12 2py 0.0180 0.0016 -0.0271 0.0596 -0.0677 0.1555 0.1090 -0.0584 0.0607 0.0339 94 N12 2py 0.1434 0.1218 -0.2018 0.2897 -0.1302 0.4415 0.2827 -0.2399 0.1299 0.2788 95 N12 2pz -0.0325 -0.0192 0.0430 -0.0224 0.0162 -0.0201 -0.2309 -0.1783 -0.0818 -0.0983 96 N12 2pz -0.0807 -0.0548 0.1444 -0.0830 0.0913 -0.0286 -0.6120 -0.4750 -0.1917 -0.4413 97 N3 1s 0.0001 0.0013 0.0017 -0.0028 0.0115 -0.0084 0.0034 0.0228 -0.0207 0.0150 98 N3 2px 0.0138 0.0149 0.0154 0.0170 0.0062 0.0868 -0.0387 -0.0881 -0.0544 0.0992 99 N3 2px -0.0036 0.0224 0.0855 0.0887 0.0863 0.2286 -0.0087 -0.2907 -0.1952 0.3185 100 N3 2pz 0.0148 0.0322 0.0034 0.0079 -0.0383 0.0722 -0.0598 -0.0862 -0.0005 -0.0236 101 N3 2pz 0.0729 0.1076 0.0322 0.0158 -0.0258 0.2033 -0.1115 -0.2218 -0.0095 -0.0817 102 N45 1s 0.0012 -0.0119 -0.0018 0.0038 -0.0754 -0.0084 -0.0077 0.0039 -0.0151 0.0235 103 N45 2px -0.1889 0.1646 0.0041 0.2272 0.0795 -0.0495 -0.0258 0.0240 0.0315 -0.0967 104 N45 2px -0.7065 0.3628 0.0088 0.6413 0.2051 -0.1135 -0.1697 0.0627 0.1094 -0.3533 105 N45 2py 0.1120 -0.1310 0.1018 0.0352 0.0831 -0.0086 0.0188 0.0080 0.0157 -0.1262 106 N45 2py 0.4482 -0.3124 0.2162 0.0336 0.1106 -0.0654 0.0232 -0.0972 -0.0147 -0.3720 107 N45 2pz 0.0676 -0.0684 0.2545 0.1447 -0.1943 -0.0952 -0.0422 0.0303 0.0752 0.0445 108 N45 2pz 0.1214 -0.2534 0.6529 0.4273 -1.3674 -0.3354 -0.5640 0.4842 0.6550 0.2450 109 N6 1s -0.0023 0.0056 -0.0018 0.0117 -0.0253 -0.0134 0.0038 -0.0093 -0.0204 0.0312 110 N6 2px 0.0140 -0.0452 -0.0563 0.1638 -0.0213 -0.0573 -0.0518 0.0033 0.0046 0.0562 111 N6 2px 0.0358 -0.1108 -0.1467 0.5457 0.0537 -0.2717 -0.0461 -0.0566 -0.0328 0.3661 112 N6 2pz -0.1006 0.0859 0.1232 -0.0794 -0.0806 0.0353 0.0585 -0.0301 -0.0110 0.0834 113 N6 2pz -0.3088 0.2191 0.3286 -0.2986 -0.4699 0.0680 0.0588 -0.0042 0.0556 0.4735 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0499 0.0764 0.0890 0.1154 0.1234 0.1575 0.1613 0.1968 0.2053 0.2177 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0332 -0.0058 -0.0627 -0.0014 0.0825 -0.0210 0.0336 -0.0053 0.0106 -0.0081 2 FE1 1s -0.0646 -0.0114 -0.1203 0.0066 0.1622 -0.0203 0.0471 0.0042 0.0145 -0.0136 3 FE1 1s -0.1094 -0.0222 -0.2250 -0.0481 0.2738 -0.1668 0.2012 -0.0792 0.0626 -0.0379 4 FE1 1s 0.8032 0.6647 1.7968 1.2882 -0.3005 2.3763 -2.4159 0.1905 -0.3445 0.1624 5 FE1 1s -1.4590 4.3360 5.4942 4.9549 6.5099 -4.0417 5.4700 4.0976 2.8339 -2.2144 6 FE1 1s -0.1580 0.5026 0.5631 0.5138 0.3967 -0.2925 0.4546 0.3346 0.0357 -0.0966 7 FE1 2px 0.0021 0.0045 -0.0027 0.0027 0.0007 -0.0121 -0.0108 -0.0029 -0.0061 -0.0006 8 FE1 2px 0.0150 0.0329 -0.0196 0.0196 0.0054 -0.0878 -0.0790 -0.0211 -0.0442 -0.0039 9 FE1 2px 0.0142 0.0322 -0.0291 0.0268 -0.0031 -0.0667 -0.0610 -0.0149 -0.0474 -0.0199 10 FE1 2px -0.2182 -0.8082 0.6315 -0.3842 0.1743 0.8657 0.8469 0.1319 0.7632 0.3229 11 FE1 2px -0.4655 0.3536 0.7110 -0.6451 0.3842 -0.6486 -0.6726 0.1622 -0.0199 -0.5170 12 FE1 2pz -0.0007 -0.0003 -0.0026 -0.0022 -0.0003 -0.0090 0.0112 0.0006 -0.0008 -0.0001 13 FE1 2pz -0.0051 -0.0022 -0.0190 -0.0158 -0.0023 -0.0655 0.0817 0.0040 -0.0056 -0.0011 14 FE1 2pz -0.0213 0.0151 0.0025 0.0106 0.0264 -0.0661 0.0824 0.0413 -0.0155 -0.0039 15 FE1 2pz 0.2930 -0.6359 -0.1581 -0.8512 -1.7517 0.5985 -1.0901 -0.7526 0.4073 0.1836 16 FE1 2pz 0.6494 -1.4532 -1.6893 -1.4870 -1.4586 0.9529 -1.3860 -1.2918 -0.4960 0.4645 17 FE1 3d0 -0.0080 0.0180 0.0215 0.0263 0.0500 0.0364 -0.0307 -0.0896 0.0326 -0.0096 18 FE1 3d0 0.0107 0.0513 0.0718 0.0510 0.0511 0.0284 -0.0203 -0.1237 0.0371 -0.0092 19 FE1 3d0 -0.4478 -0.1881 -0.9359 -0.0301 0.3359 -0.2389 0.4968 3.1307 -1.5201 0.1825 20 FE1 3d1+ 0.0198 0.0001 -0.0009 -0.0059 0.0035 -0.0460 -0.0311 -0.0049 0.0012 -0.0332 21 FE1 3d1+ 0.0214 0.0097 0.0015 -0.0292 0.0064 0.0163 0.0276 0.0005 0.0470 -0.0265 22 FE1 3d1+ -0.2846 -0.0844 -0.0006 0.0972 -0.0925 0.1661 -0.0154 -0.0252 -0.2362 -0.3065 23 FE1 3d2+ 0.0083 0.0165 -0.0016 0.0011 -0.0012 0.0184 0.0254 0.0077 0.0487 -0.0026 24 FE1 3d2+ 0.0274 0.0116 -0.0043 0.0194 0.0018 -0.0229 0.0051 0.0059 0.0444 0.0461 25 FE1 3d2+ -0.5483 -0.1649 0.1046 -0.1458 -0.0404 -0.0560 -0.3684 0.0675 -0.7002 -0.1146 26 FE1 4f0 -0.0013 0.0009 -0.0002 0.0011 0.0017 0.0010 0.0002 0.0017 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0001 0.0004 -0.0012 0.0000 -0.0004 -0.0004 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 0.0002 -0.0003 0.0002 0.0007 0.0008 0.0006 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0014 0.0013 -0.0017 -0.0010 0.0005 -0.0001 30 FE2 1s -0.0257 0.0221 0.0233 0.0278 0.0073 0.0118 -0.0087 -0.0172 -0.0121 0.0043 31 FE2 1s -0.0553 0.0448 0.0494 0.0639 0.0250 0.0363 -0.0331 -0.0435 -0.0184 0.0096 32 FE2 1s -0.0749 0.0767 0.0725 0.0636 -0.0218 -0.0168 0.0419 -0.0233 -0.0735 0.0127 33 FE2 1s 0.5364 -0.3743 -0.3970 0.0930 1.1698 1.4607 -1.8129 -1.1102 1.2629 -0.1793 34 FE2 1s 0.3238 -4.4567 -6.4935 -5.3875 -6.0970 2.6362 -3.9332 -3.4693 -3.0984 2.1813 35 FE2 1s 0.3840 -0.4960 -0.3870 -0.5828 -0.7127 0.1694 -0.3133 -0.5354 -0.0890 0.1220 36 FE2 2px 0.0017 -0.0101 -0.0008 0.0161 -0.0021 -0.0012 0.0009 -0.0027 -0.0039 -0.0021 37 FE2 2px 0.0126 -0.0746 -0.0059 0.1193 -0.0153 -0.0087 0.0063 -0.0198 -0.0287 -0.0152 38 FE2 2px -0.0086 -0.0534 -0.0048 0.0687 -0.0175 -0.0093 -0.0043 -0.0100 -0.0162 -0.0392 39 FE2 2px 0.2158 1.2572 -0.1676 -1.3121 0.2204 0.1555 -0.0296 0.1675 0.2579 0.7294 40 FE2 2px 1.0140 0.1060 -0.3968 0.5254 -0.0735 0.7055 0.6559 -0.0556 -0.0926 -0.1270 41 FE2 2pz -0.0001 -0.0005 -0.0017 0.0038 0.0105 0.0077 -0.0084 0.0035 0.0044 -0.0025 42 FE2 2pz -0.0005 -0.0040 -0.0126 0.0277 0.0777 0.0574 -0.0624 0.0262 0.0323 -0.0189 43 FE2 2pz -0.0066 0.0355 0.0351 0.0549 0.0701 0.0263 -0.0161 0.0196 0.0017 -0.0099 44 FE2 2pz 0.1475 -0.5472 -0.3882 -0.8567 -1.3274 0.1125 -0.4565 -1.5990 0.3553 0.2548 45 FE2 2pz 0.4900 -1.4428 -1.7166 -1.7099 -2.0077 0.7200 -1.1439 -1.1140 -0.6405 0.5380 46 FE2 3d0 -0.0105 0.0221 0.0050 0.0204 0.0467 0.0146 -0.0012 -0.0474 -0.0147 0.0025 47 FE2 3d0 0.0205 0.0268 0.0207 0.0191 0.0129 0.0376 -0.0256 -0.0536 -0.0083 0.0018 48 FE2 3d0 0.0316 -1.0880 -0.4435 -0.9571 -1.2717 -0.3828 -0.3117 0.3924 1.2822 -0.1584 49 FE2 3d1+ -0.0158 0.0124 0.0159 -0.0428 0.0174 0.0031 -0.0094 -0.0075 -0.0466 0.0350 50 FE2 3d1+ 0.0022 -0.0341 -0.0150 0.0418 -0.0078 0.0021 -0.0064 -0.0121 -0.0554 0.0115 51 FE2 3d1+ 0.3630 0.2278 0.0912 0.1713 0.0756 -0.2905 0.0360 0.2790 1.4361 0.3243 52 FE2 3d2+ 0.0023 0.0218 0.0126 -0.0131 0.0047 -0.0291 -0.0122 0.0112 0.0878 -0.0237 53 FE2 3d2+ 0.0221 0.0086 -0.0058 0.0322 -0.0089 -0.0368 -0.0158 0.0139 0.0664 0.0326 54 FE2 3d2+ -0.1556 -0.3580 -0.2099 -0.0896 -0.0140 0.8857 0.4552 -0.3067 -2.0435 0.4569 55 FE2 4f0 0.0007 0.0006 0.0009 0.0010 -0.0003 -0.0004 0.0010 0.0009 -0.0011 0.0003 56 FE2 4f1+ -0.0002 0.0000 -0.0008 0.0015 -0.0010 0.0000 0.0000 -0.0004 0.0001 -0.0038 57 FE2 4f2+ -0.0001 -0.0007 -0.0010 0.0013 -0.0009 0.0001 -0.0004 -0.0004 -0.0012 -0.0027 58 FE2 4f3+ 0.0000 0.0011 0.0007 0.0018 0.0019 0.0016 -0.0018 -0.0004 0.0010 -0.0004 59 H1 1s -0.0056 0.0013 -0.0004 -0.0286 -0.0869 -0.0224 0.0423 0.0327 -0.0001 -0.1587 60 H1 1s 0.0893 0.0103 0.0704 -0.3156 -0.8194 -0.1800 0.6028 0.1442 -0.2150 -2.1923 61 H23 1s 0.0723 -0.0233 0.0316 -0.0413 -0.1046 -0.0795 0.0560 0.0669 -0.0388 0.1742 62 H23 1s 0.4848 -0.0943 0.3493 -0.3041 -0.8727 -1.0410 0.7112 0.3077 -0.2034 2.2316 63 O1 1s 0.0101 0.0030 0.0236 -0.0496 -0.0737 -0.0051 0.0612 -0.0097 0.0166 -0.0234 64 O1 1s 0.0008 -0.0776 -0.1479 0.5198 0.3914 0.0035 -0.6210 -0.0460 -0.0230 0.1972 65 O1 2px 0.0603 0.0122 0.0424 -0.0397 0.0033 -0.0129 0.0036 -0.0052 0.0488 0.2228 66 O1 2px 0.1013 -0.0123 0.0405 -0.1201 0.0827 -0.0232 0.0150 0.0854 0.1905 0.7214 67 O1 2px -0.3748 -0.2558 -0.4081 0.5638 0.6411 0.2937 -1.0142 0.1747 0.6406 1.8025 68 O1 2pz -0.0503 -0.0116 0.0338 -0.0740 0.0875 -0.0841 -0.0039 0.0333 -0.0203 -0.0009 69 O1 2pz -0.0907 -0.0036 0.1719 -0.1351 0.1949 -0.1954 -0.0109 0.0898 -0.0544 0.0177 70 O1 2pz 0.8335 0.8760 -2.9977 -0.3650 -0.9681 1.3608 -0.0971 -0.3090 -1.7845 0.8349 71 O1 3d0 -0.0003 -0.0006 0.0009 -0.0018 0.0074 0.0138 -0.0063 -0.0023 -0.0072 0.0068 72 O1 3d1+ 0.0012 0.0066 -0.0145 -0.0045 0.0030 -0.0032 -0.0004 -0.0017 0.0000 -0.0009 73 O1 3d2+ 0.0025 -0.0010 0.0005 -0.0023 -0.0080 0.0007 -0.0021 0.0066 -0.0043 -0.0157 74 O23 1s 0.0744 0.0008 0.0617 -0.0120 -0.1124 -0.0958 0.0463 -0.0565 -0.0477 0.0383 75 O23 1s -0.2939 0.0491 -0.1581 -0.0678 0.7396 0.9772 -0.4617 0.2291 0.2967 -0.2970 76 O23 2px 0.0740 0.0054 0.0243 -0.0084 0.1096 0.0221 -0.0375 -0.0114 -0.1902 0.0647 77 O23 2px 0.2042 0.0417 0.1372 -0.0815 0.2049 0.1085 -0.0326 -0.0842 -0.4658 0.2009 78 O23 2px -1.5617 -0.7922 -0.4574 0.6950 -1.4053 -0.8475 0.5144 -0.5736 -1.4794 1.4893 79 O23 2py -0.0311 0.0215 -0.0256 0.0145 0.0718 -0.0021 0.0146 0.0725 0.1665 0.1977 80 O23 2py 0.0495 0.1303 0.0952 0.0512 0.1100 -0.0546 0.0661 0.0404 0.4950 0.6662 81 O23 2py 0.8563 0.5223 0.6390 -0.6434 -0.7720 -1.5639 1.2988 -0.3263 0.8799 1.3234 82 O23 2pz 0.0590 0.0080 -0.1220 0.0793 0.0610 0.0011 0.1437 0.0789 0.0053 -0.0268 83 O23 2pz 0.1557 0.1114 -0.1406 0.2290 0.0796 0.0200 0.3097 0.2061 -0.0129 -0.0709 84 O23 2pz -1.6204 -2.5401 -1.3600 -1.8231 -0.3572 0.2913 -1.7145 -0.2015 -1.3369 0.5660 85 O23 3d2- 0.0080 -0.0025 0.0029 -0.0112 -0.0097 0.0034 0.0020 0.0180 0.0128 0.0148 86 O23 3d1- 0.0051 0.0141 0.0089 0.0010 -0.0110 -0.0021 -0.0111 0.0035 -0.0003 -0.0025 87 O23 3d0 -0.0002 0.0014 -0.0002 0.0106 0.0108 0.0095 -0.0196 -0.0050 0.0142 -0.0095 88 O23 3d1+ 0.0052 0.0009 0.0036 0.0081 -0.0077 0.0103 0.0052 0.0020 -0.0059 0.0018 89 O23 3d2+ 0.0001 0.0074 0.0030 -0.0098 0.0101 0.0067 0.0080 -0.0032 0.0172 -0.0096 90 N12 1s -0.0013 -0.0118 -0.0560 -0.0201 0.0303 -0.0538 -0.0172 -0.0255 -0.0187 0.0041 91 N12 2px 0.1332 -0.1892 0.1153 0.0474 0.0040 -0.0695 -0.0594 0.0289 0.0191 -0.0427 92 N12 2px 0.5375 -0.8662 0.4384 0.1442 -0.0676 -0.1419 -0.2519 0.4846 0.2945 -0.1577 93 N12 2py 0.0955 0.0653 0.0628 -0.0128 -0.0599 0.0715 -0.0406 0.0842 -0.0591 0.0390 94 N12 2py 0.1609 0.0625 0.1415 -0.2122 -0.4766 0.9108 -0.1979 1.0425 -0.4712 0.0929 95 N12 2pz -0.1108 0.0553 0.0106 0.0401 -0.1301 0.0500 -0.0127 -0.1620 0.0148 0.0820 96 N12 2pz -0.2722 0.1809 0.2428 0.0618 -0.8101 0.7964 -0.1428 -1.6324 0.6681 0.3130 97 N3 1s -0.0060 -0.0190 -0.0279 -0.0056 0.0062 0.0346 0.0475 -0.0070 0.0122 0.0016 98 N3 2px 0.1420 -0.0852 -0.0392 -0.0390 0.0721 -0.0463 0.0200 -0.0551 0.0154 -0.0101 99 N3 2px 0.4346 -0.3793 0.0007 -0.1975 0.4688 -0.0428 0.5135 -0.6246 0.3692 -0.1633 100 N3 2pz 0.0796 0.0010 0.0725 -0.0427 -0.0035 -0.0104 -0.0538 -0.0938 0.0067 -0.0597 101 N3 2pz 0.2815 0.0238 0.2939 -0.1242 -0.1280 -0.2151 -0.6505 -0.7151 0.0059 -0.1465 102 N45 1s 0.0080 0.0067 0.0303 0.0639 0.0008 -0.0043 0.0412 -0.0150 -0.0070 0.0138 103 N45 2px 0.1102 0.0492 -0.1346 0.0270 -0.0511 -0.0202 -0.0467 0.0388 0.1059 -0.0522 104 N45 2px 0.4865 0.3951 -0.5805 0.2114 -0.2041 -0.3353 -0.3742 0.4493 1.3005 -0.4065 105 N45 2py 0.0253 -0.0992 -0.0276 -0.1336 0.0136 0.0460 -0.0348 0.0382 0.0104 0.0222 106 N45 2py -0.1367 -0.4314 -0.0736 -0.9047 0.2422 0.4441 -0.2446 0.3868 -0.4718 0.0564 107 N45 2pz 0.0345 -0.0119 -0.0518 -0.0066 -0.0305 0.0470 -0.0230 0.0324 -0.0358 -0.0388 108 N45 2pz 0.1906 -0.7502 -0.6577 -0.2493 -0.7676 0.2214 -0.1306 0.0956 -0.1118 -0.0835 109 N6 1s -0.0229 0.0360 0.0266 -0.0301 0.0065 -0.0200 -0.0056 -0.0041 0.0023 -0.0120 110 N6 2px 0.0164 0.0709 0.0351 0.0069 0.0184 -0.0024 0.0256 -0.0139 -0.0433 0.0250 111 N6 2px 0.0204 0.5249 0.1746 -0.3279 0.0716 0.0234 0.1467 -0.2937 -0.4421 0.0353 112 N6 2pz -0.1042 -0.0426 -0.0103 -0.0195 -0.0309 -0.0257 -0.0422 0.0334 0.0385 0.0631 113 N6 2pz -0.4551 -0.1919 -0.1106 -0.5825 -0.3332 -0.2891 -0.3423 0.2019 0.6569 0.1424 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2639 0.2820 0.3142 0.3465 0.3709 0.3874 0.6491 0.7181 0.7894 0.8021 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0038 0.0024 0.0176 -0.0149 0.0921 0.0307 0.0313 -0.0039 0.0040 -0.0063 2 FE1 1s -0.0019 -0.0003 0.0364 -0.0262 0.1673 0.0548 0.0930 -0.0104 -0.0057 -0.0024 3 FE1 1s -0.0379 0.0302 0.0577 -0.0688 0.4061 0.1401 -0.0051 -0.0047 0.0804 -0.0668 4 FE1 1s 0.5122 -0.3716 -0.0563 0.4277 -2.6243 -1.6520 0.3651 0.0206 -0.9414 -0.4678 5 FE1 1s -2.6081 3.1079 1.0889 1.9674 -3.1766 12.7558 1.8792 -0.3457 3.4002 3.0374 6 FE1 1s -0.0883 0.1883 -0.2898 0.1903 -0.2905 0.7740 -0.0704 -0.0392 0.0550 0.0098 7 FE1 2px 0.0011 -0.0016 0.0001 -0.0177 -0.0032 0.0042 0.0022 0.0039 -0.0143 0.0050 8 FE1 2px 0.0078 -0.0115 0.0005 -0.1294 -0.0233 0.0310 0.0167 0.0291 -0.1072 0.0374 9 FE1 2px 0.0330 -0.0048 0.0021 -0.1367 -0.0274 0.0236 -0.0083 -0.0168 0.0655 -0.0265 10 FE1 2px -0.9614 -0.6567 -0.0812 2.2092 0.4655 -0.3897 0.0837 0.3645 -0.2544 0.1106 11 FE1 2px 0.0567 0.4856 -0.0555 1.0477 0.2085 -0.5590 -0.1204 -0.3368 0.4217 -0.1449 12 FE1 2pz -0.0019 0.0013 -0.0028 0.0031 -0.0166 0.0061 0.0128 -0.0013 -0.0088 -0.0052 13 FE1 2pz -0.0137 0.0093 -0.0205 0.0228 -0.1211 0.0448 0.0949 -0.0095 -0.0660 -0.0391 14 FE1 2pz -0.0122 0.0090 -0.0380 0.0364 -0.1730 0.0002 -0.0651 0.0092 0.0303 0.0823 15 FE1 2pz 0.0435 -0.0692 1.4288 -0.7138 3.3256 0.1823 0.4736 -0.0912 0.4634 -0.1292 16 FE1 2pz 0.4868 -0.7037 0.0754 -0.5578 0.8120 -3.0102 -0.5061 0.1356 -0.5572 -0.6806 17 FE1 3d0 -0.0082 0.0218 -0.0602 0.0267 -0.0532 0.0659 -0.1444 0.0194 0.0732 0.3196 18 FE1 3d0 -0.0010 0.0202 -0.0857 0.0018 0.0241 0.0257 0.1965 -0.0264 -0.1001 -0.4733 19 FE1 3d0 0.4688 -0.8595 -0.6638 -0.1408 -1.2081 -2.8876 -1.2404 0.2623 -1.0671 0.1442 20 FE1 3d1+ 0.0823 0.0127 0.0052 0.0127 -0.0026 0.0043 -0.0112 -0.0267 0.1506 -0.0888 21 FE1 3d1+ 0.0861 -0.0028 0.0011 0.0541 0.0165 -0.0188 0.0566 0.0924 -0.4739 0.2204 22 FE1 3d1+ -1.6769 0.8302 -0.0978 -2.3251 -0.3435 -0.1103 -0.1438 -0.5056 0.7623 -0.2891 23 FE1 3d2+ 0.0707 -0.0706 -0.0036 -0.0046 -0.0098 0.0007 0.0026 0.0528 -0.0268 -0.0073 24 FE1 3d2+ 0.1037 -0.0814 0.0054 -0.0037 -0.0069 0.0382 -0.0279 -0.1089 0.1834 -0.0232 25 FE1 3d2+ -2.2622 1.9407 -0.0268 0.5450 0.2942 -0.5769 0.0311 -0.2959 -0.1700 -0.0465 26 FE1 4f0 0.0004 -0.0005 -0.0028 -0.0007 0.0020 -0.0013 -0.0036 0.0005 0.0007 0.0044 27 FE1 4f1+ -0.0003 0.0003 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 0.0016 -0.0014 28 FE1 4f2+ -0.0002 0.0014 0.0001 0.0037 0.0010 -0.0005 0.0003 0.0006 -0.0008 0.0000 29 FE1 4f3+ 0.0010 -0.0006 0.0005 -0.0005 0.0032 -0.0002 0.0004 -0.0001 -0.0002 -0.0011 30 FE2 1s 0.0064 0.0024 -0.0978 0.0002 -0.0034 -0.0212 0.0112 0.0009 -0.0054 0.0017 31 FE2 1s 0.0122 0.0073 -0.2042 -0.0017 -0.0053 -0.0571 0.0740 0.0000 0.0139 0.0405 32 FE2 1s 0.0276 -0.0025 -0.3459 0.0094 -0.0209 -0.0247 -0.1823 0.0129 -0.1365 -0.1531 33 FE2 1s -0.1631 0.2394 2.6501 0.1120 -0.0921 0.8247 1.8263 -0.2198 0.9880 0.3677 34 FE2 1s 2.3561 -3.0765 -0.9648 -2.0544 3.0744 -12.6588 -2.2740 0.4081 -3.4726 -3.0110 35 FE2 1s 0.1113 -0.1825 0.0657 -0.1996 0.5200 -0.7571 -0.1389 0.0460 -0.0383 -0.0210 36 FE2 2px -0.0095 -0.0113 -0.0005 0.0128 0.0031 -0.0015 -0.0006 -0.0186 -0.0046 0.0013 37 FE2 2px -0.0704 -0.0840 -0.0039 0.0951 0.0232 -0.0109 -0.0048 -0.1411 -0.0348 0.0101 38 FE2 2px -0.0498 -0.0426 -0.0002 0.0685 0.0132 -0.0070 0.0050 0.0930 0.0219 -0.0078 39 FE2 2px 0.7692 0.3175 0.0145 -1.9686 -0.4426 0.3952 -0.0756 -0.4200 0.2067 -0.0574 40 FE2 2px 0.7478 0.8167 0.0434 -0.6909 -0.1313 -0.0398 0.0564 0.6667 -0.0812 0.0776 41 FE2 2pz -0.0003 0.0024 -0.0115 0.0027 -0.0017 0.0154 -0.0236 0.0015 -0.0075 -0.0019 42 FE2 2pz -0.0025 0.0179 -0.0857 0.0201 -0.0126 0.1149 -0.1782 0.0113 -0.0570 -0.0146 43 FE2 2pz 0.0065 0.0101 -0.1464 0.0129 -0.0336 0.0133 0.0871 -0.0069 0.0120 -0.0279 44 FE2 2pz -0.0975 -0.0973 3.1179 -0.4448 1.4704 -0.5441 0.4762 -0.0750 0.3935 -0.1091 45 FE2 2pz 0.5691 -0.7468 -0.1368 -0.5512 1.0994 -3.0363 -0.0554 0.0692 -0.3020 -0.1346 46 FE2 3d0 0.0163 -0.0185 0.0692 -0.0229 0.1079 -0.1058 -0.1276 0.0269 0.1138 0.3678 47 FE2 3d0 0.0143 -0.0040 -0.0723 0.0029 0.0043 0.0631 0.2416 -0.0539 -0.2496 -0.7974 48 FE2 3d0 -0.7949 0.7390 1.9468 0.0837 0.0252 3.0171 0.4666 -0.1000 1.4729 1.7688 49 FE2 3d1+ 0.0158 -0.0470 0.0044 -0.0140 -0.0044 0.0373 -0.0106 -0.1806 -0.0860 0.1198 50 FE2 3d1+ -0.0198 -0.0353 0.0034 0.0426 0.0050 0.0185 0.0361 0.6160 0.2471 -0.2686 51 FE2 3d1+ -0.4296 1.6106 -0.1624 -1.8171 -0.2172 -0.7283 -0.1254 -1.0327 -0.1148 0.2079 52 FE2 3d2+ -0.0414 -0.0169 -0.0163 -0.0115 0.0020 -0.0698 -0.0085 -0.0487 0.0862 -0.1621 53 FE2 3d2+ -0.0468 0.0011 0.0016 0.0070 -0.0010 0.0622 0.0256 0.2515 -0.1483 0.3400 54 FE2 3d2+ 1.7653 0.3512 0.2804 -0.0270 -0.1227 0.8789 0.0345 -0.0931 -0.0750 -0.2870 55 FE2 4f0 0.0004 -0.0001 0.0000 0.0003 -0.0043 -0.0027 0.0009 -0.0003 -0.0029 -0.0044 56 FE2 4f1+ 0.0001 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0020 0.0010 -0.0008 57 FE2 4f2+ -0.0023 -0.0027 -0.0002 0.0019 0.0003 0.0001 0.0001 0.0014 -0.0003 0.0004 58 FE2 4f3+ -0.0002 0.0004 -0.0028 0.0001 -0.0002 0.0008 0.0003 -0.0003 0.0001 -0.0001 59 H1 1s 0.0461 0.0233 -0.0346 -0.0124 0.0060 -0.0161 0.0840 0.0694 0.0981 -0.1455 60 H1 1s 0.6788 0.7711 -0.9943 -0.0148 0.9969 0.0667 -0.3471 -0.0569 -0.0902 0.2703 61 H23 1s -0.0510 -0.0296 -0.0664 -0.0076 0.0252 0.0682 0.1774 -0.1021 -0.1719 -0.0922 62 H23 1s -0.5828 -0.7092 -2.1353 -0.4438 1.9539 0.7470 -0.7087 0.1554 0.2092 0.1497 63 O1 1s 0.0357 0.0598 0.0135 0.0369 -0.0233 -0.0289 -0.0181 0.0147 0.0108 0.0048 64 O1 1s -0.4408 -0.9411 0.0557 -0.3870 -0.0817 0.1765 -0.0238 0.1431 0.1609 -0.1711 65 O1 2px -0.0435 -0.0631 0.1529 0.0149 -0.1792 -0.0538 0.0775 0.0429 0.0421 -0.0627 66 O1 2px -0.1102 -0.1007 0.4713 0.1293 -0.4877 -0.1013 0.0145 0.0748 0.0917 0.0610 67 O1 2px -1.0199 -2.0020 0.9726 -0.4100 -1.1076 0.2469 0.2639 0.0228 0.0441 0.1015 68 O1 2pz 0.0850 0.0268 0.1124 -0.1638 0.0626 0.0299 0.0112 0.0525 -0.0259 0.0287 69 O1 2pz 0.2326 0.0786 0.2488 -0.5249 0.1313 0.0070 0.0582 0.0364 0.0654 0.0115 70 O1 2pz 2.4116 -1.4119 -0.8306 -0.7192 -0.1823 -2.4651 -0.7733 0.6380 -1.5469 -0.9852 71 O1 3d0 -0.0036 0.0076 0.0020 0.0030 0.0058 0.0046 -0.0238 0.0002 0.0048 0.0487 72 O1 3d1+ -0.0003 0.0022 0.0106 -0.0097 0.0134 -0.0025 0.0095 0.0224 -0.0022 0.0063 73 O1 3d2+ -0.0015 -0.0054 0.0035 -0.0051 -0.0096 -0.0008 0.0234 0.0156 0.0204 -0.0461 74 O23 1s -0.0401 -0.0639 0.0127 -0.0214 -0.0629 -0.0279 -0.0370 -0.0063 -0.0105 0.0240 75 O23 1s 0.4807 0.9462 0.2368 0.3777 0.0888 -0.1790 -0.0084 -0.1416 -0.2589 -0.1555 76 O23 2px -0.1064 -0.0261 -0.1606 -0.0559 0.1756 0.0970 -0.0671 -0.0866 -0.1574 0.1430 77 O23 2px -0.2264 0.0543 -0.4784 -0.0986 0.5080 0.2002 -0.0236 0.1462 0.2492 -0.2336 78 O23 2px -1.2494 -0.7283 -0.9232 -0.5007 0.9134 1.1608 -0.2170 -0.2942 -0.3252 -0.2422 79 O23 2py 0.0416 -0.0335 -0.2840 -0.0333 0.3035 0.0818 -0.1569 0.1231 0.1752 -0.0633 80 O23 2py 0.1236 -0.0868 -0.8642 -0.0481 0.8875 0.2137 -0.0325 -0.0088 -0.0919 -0.0878 81 O23 2py -0.3758 -1.7899 -2.0154 -0.6275 1.6095 0.4214 -0.4674 0.2278 0.1932 -0.1352 82 O23 2pz -0.0898 -0.0534 0.2210 0.1117 0.2198 -0.0049 0.0161 -0.0512 0.0400 -0.0077 83 O23 2pz -0.2460 -0.1584 0.4975 0.3670 0.5441 -0.1325 0.1121 -0.0370 0.1430 0.0303 84 O23 2pz -0.2807 -1.1064 -2.2697 -0.2710 0.4029 -7.7535 -1.7573 -0.2590 -2.4951 -2.0919 85 O23 3d2- 0.0080 0.0108 0.0059 0.0105 -0.0114 -0.0068 0.0408 -0.0112 -0.0225 -0.0582 86 O23 3d1- -0.0088 0.0119 -0.0173 -0.0075 -0.0279 0.0078 -0.0083 0.0369 -0.0301 -0.0007 87 O23 3d0 0.0065 -0.0070 -0.0001 -0.0029 0.0089 -0.0082 -0.0486 0.0100 0.0272 0.0603 88 O23 3d1+ 0.0127 -0.0085 -0.0072 0.0147 -0.0146 0.0175 -0.0087 -0.0147 -0.0044 0.0115 89 O23 3d2+ 0.0129 0.0121 -0.0056 0.0073 0.0091 -0.0156 -0.0255 0.0295 0.0541 -0.0142 90 N12 1s 0.0108 0.0210 -0.0048 0.0492 -0.0093 -0.0158 0.0547 0.0166 -0.1011 0.0164 91 N12 2px 0.0848 -0.0589 -0.0193 0.0567 -0.0532 -0.0732 -0.2160 0.0127 0.1458 0.0275 92 N12 2px 1.2074 -1.1449 0.1032 -0.0975 0.1616 -0.2385 0.1804 0.2879 -0.7568 0.1453 93 N12 2py -0.0473 0.0500 -0.0375 0.0428 -0.1110 -0.1450 -0.4404 -0.0834 0.5724 -0.0793 94 N12 2py -1.0812 0.2979 0.1166 -0.2978 0.4090 -0.9565 0.1883 0.0838 -0.8332 0.0139 95 N12 2pz 0.0714 0.0253 -0.0265 0.0872 -0.0641 -0.0372 -0.2259 -0.0880 0.3574 -0.0926 96 N12 2pz 0.3958 -0.2140 0.0021 0.4151 0.4282 0.7241 0.7861 0.1209 -0.6070 -0.0206 97 N3 1s -0.0068 -0.0254 -0.0050 -0.0442 -0.0226 0.0046 0.0070 -0.0242 0.0597 -0.0257 98 N3 2px -0.0270 0.0352 0.0201 0.0166 0.0560 0.0682 0.1298 -0.0834 0.1524 -0.0978 99 N3 2px -0.6692 0.2214 -0.1151 0.0589 -0.1119 0.3783 0.1173 0.1311 -0.2433 0.2082 100 N3 2pz -0.0580 -0.0188 -0.0383 -0.0737 -0.0567 -0.0838 -0.0992 0.1655 -0.3210 0.1364 101 N3 2pz -0.3365 0.5408 -0.0029 -0.2842 0.2061 0.2313 0.3204 -0.3828 0.6150 -0.3512 102 N45 1s 0.0153 0.0430 0.0214 -0.0292 -0.0031 -0.0203 0.0742 -0.0907 0.0243 0.0399 103 N45 2px -0.0353 0.0274 0.0912 -0.0436 -0.0056 0.1309 -0.3136 0.0280 -0.1301 -0.0827 104 N45 2px -0.8097 -0.0021 -0.2332 -0.1761 -0.2017 0.1832 0.3398 -0.7305 0.2685 0.5115 105 N45 2py 0.0206 0.0492 0.1765 0.0234 0.0116 0.2661 -0.5212 0.5081 -0.1338 -0.2561 106 N45 2py 0.4729 -0.1085 -0.0886 0.2677 -0.3766 1.3755 0.6782 -0.5663 0.5662 0.6382 107 N45 2pz -0.0035 -0.0806 -0.1055 0.0063 -0.0190 -0.0245 0.2857 -0.3307 0.1391 0.1838 108 N45 2pz 0.0329 0.0111 0.5978 0.3298 -0.0460 0.9960 -0.6423 0.6870 -0.0575 -0.0422 109 N6 1s -0.0196 -0.0395 0.0099 0.0264 0.0033 0.0026 0.0447 0.0819 0.0359 0.0146 110 N6 2px 0.0498 0.0179 -0.0918 -0.0252 -0.0171 -0.0818 0.3496 0.4018 0.2301 0.0976 111 N6 2px 0.3203 -0.4851 0.1329 -0.0603 0.1544 -0.3541 -0.4442 -0.7380 -0.4459 -0.4036 112 N6 2pz -0.0036 0.0889 -0.0515 -0.0318 -0.0104 -0.0331 0.1645 0.3001 0.0981 0.0966 113 N6 2pz -0.3858 0.2764 0.2200 -0.3463 -0.0780 0.2159 -0.4118 -0.6524 -0.1319 0.0318 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8379 0.8959 0.9973 1.1079 1.1530 1.1785 1.2106 1.2176 1.2454 1.2714 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0009 0.0016 -0.0019 -0.0017 0.0141 -0.0032 0.0001 -0.0401 0.0030 -0.0050 2 FE1 1s -0.0554 -0.0266 -0.0112 -0.0054 0.0355 -0.0055 0.0026 -0.0990 0.0049 -0.0088 3 FE1 1s 0.2577 0.1413 0.0246 0.0003 0.0432 -0.0139 -0.0106 -0.1058 0.0191 -0.0302 4 FE1 1s -1.4050 -1.1269 -0.1518 0.0391 -0.9620 -0.1006 0.0779 0.9793 -0.0458 0.1238 5 FE1 1s 3.1389 3.7756 0.4312 0.0317 -0.8916 0.0109 -0.3666 1.7047 0.0711 0.3965 6 FE1 1s -0.1114 -0.0459 0.0075 -0.0253 0.1506 -0.1319 0.0318 -0.1904 -0.0286 0.0249 7 FE1 2px -0.0010 0.0120 0.0012 0.0027 0.0015 -0.0010 0.0054 -0.0002 0.0005 0.0043 8 FE1 2px -0.0076 0.0899 0.0093 0.0204 0.0115 -0.0072 0.0413 -0.0017 0.0043 0.0326 9 FE1 2px -0.0086 -0.0419 -0.0013 -0.0101 -0.0023 -0.0084 -0.0266 0.0052 0.0019 -0.0274 10 FE1 2px 0.1488 -0.1239 -0.2164 0.1697 -0.1038 0.2680 -0.1500 -0.1275 0.1231 -0.0780 11 FE1 2px 0.0704 -0.4314 0.1343 -0.0438 0.0714 -0.2191 0.1756 0.1650 -0.2396 0.1383 12 FE1 2pz -0.0155 -0.0109 -0.0021 -0.0001 -0.0008 0.0040 0.0010 0.0038 -0.0022 0.0015 13 FE1 2pz -0.1159 -0.0816 -0.0157 -0.0006 -0.0057 0.0301 0.0075 0.0286 -0.0165 0.0116 14 FE1 2pz -0.0069 0.0237 0.0059 0.0018 -0.0129 -0.0083 -0.0044 0.0494 0.0049 0.0038 15 FE1 2pz 0.7986 0.4632 0.0726 -0.0485 0.7474 -0.1509 -0.0066 -1.4153 0.1132 -0.2275 16 FE1 2pz 0.1651 -0.2554 -0.0347 0.0337 0.0548 0.1927 0.0040 -0.2318 -0.0545 -0.0716 17 FE1 3d0 -0.2157 -0.0070 -0.0015 0.0009 0.0015 -0.0795 0.0047 -0.3444 0.0137 -0.0403 18 FE1 3d0 0.3479 0.0198 0.0032 0.0046 -0.1027 0.1601 -0.0106 0.8545 -0.0361 0.1060 19 FE1 3d0 -1.5535 -0.9657 -0.1554 0.0415 0.1518 0.3499 0.0521 -0.4005 -0.1690 -0.0307 20 FE1 3d1+ -0.0607 0.0410 -0.3073 -0.0393 -0.1014 0.2819 -0.0374 -0.0733 -0.1326 -0.0055 21 FE1 3d1+ 0.1100 0.0259 0.6319 0.0530 0.2257 -0.6283 0.0441 0.1550 0.3005 -0.0374 22 FE1 3d1+ -0.1600 -0.3688 -0.7759 -0.2619 0.0228 -0.0480 0.2379 0.1014 0.0269 -0.3811 23 FE1 3d2+ -0.0318 0.1247 -0.4176 -0.2235 0.0792 -0.2287 0.0215 0.0671 0.1289 -0.1094 24 FE1 3d2+ 0.0708 -0.3193 0.8779 0.5048 -0.1743 0.5069 -0.0305 -0.1382 -0.3221 0.3204 25 FE1 3d2+ -0.2021 0.2630 -1.1720 -0.5968 0.0856 -0.2819 0.1139 0.0871 0.4630 -0.8409 26 FE1 4f0 -0.0037 -0.0015 -0.0003 0.0002 -0.0023 0.0008 0.0002 0.0065 -0.0005 0.0007 27 FE1 4f1+ -0.0012 0.0009 -0.0007 0.0013 0.0006 -0.0014 0.0003 0.0002 -0.0005 0.0000 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0011 -0.0007 0.0024 0.0017 -0.0007 -0.0011 0.0015 29 FE1 4f3+ 0.0002 -0.0004 0.0002 0.0000 0.0002 -0.0012 0.0002 -0.0029 0.0005 -0.0008 30 FE2 1s -0.0155 -0.0139 -0.0035 0.0009 -0.0078 0.0115 0.0011 0.0542 -0.0031 0.0058 31 FE2 1s -0.0333 -0.0242 -0.0089 0.0025 -0.0202 0.0336 0.0017 0.1593 -0.0020 0.0112 32 FE2 1s -0.0680 -0.0858 -0.0092 0.0010 -0.0106 0.0153 0.0081 0.0480 -0.0370 0.0331 33 FE2 1s 1.0348 0.7444 0.1259 -0.0115 -0.4896 -0.6062 -0.0282 -0.6774 0.2669 -0.1965 34 FE2 1s -2.9884 -3.5864 -0.4381 0.0074 0.4392 -0.1145 0.3808 -1.9552 -0.2140 -0.3537 35 FE2 1s 0.1130 0.0276 -0.0015 0.0125 0.0624 0.1871 -0.0420 0.2499 0.0736 -0.0464 36 FE2 2px -0.0008 0.0067 -0.0055 0.0040 0.0003 0.0013 0.0068 0.0007 -0.0034 0.0054 37 FE2 2px -0.0060 0.0514 -0.0423 0.0311 0.0024 0.0103 0.0524 0.0052 -0.0263 0.0420 38 FE2 2px 0.0048 -0.0374 0.0202 -0.0483 -0.0071 0.0013 -0.0448 -0.0091 0.0323 -0.0294 39 FE2 2px -0.0875 0.0540 0.1296 0.5149 0.0017 0.0491 -0.0368 -0.0405 0.1309 -0.0799 40 FE2 2px 0.1517 -0.2264 0.1483 -0.3054 0.0068 -0.0548 -0.1890 0.0564 -0.4811 -0.0191 41 FE2 2pz -0.0097 -0.0049 -0.0005 0.0002 -0.0030 -0.0002 0.0000 0.0016 0.0001 -0.0002 42 FE2 2pz -0.0740 -0.0377 -0.0040 0.0012 -0.0236 -0.0014 0.0001 0.0119 0.0009 -0.0018 43 FE2 2pz 0.0456 0.0097 0.0010 0.0003 -0.0057 0.0129 0.0016 0.0707 -0.0110 0.0173 44 FE2 2pz 0.6648 0.3796 0.0620 -0.0198 0.0412 -0.5156 0.0103 -1.4610 0.1794 -0.2935 45 FE2 2pz -0.4052 -0.4924 -0.0573 0.0057 0.1130 0.1118 -0.0012 0.0206 0.1888 -0.1773 46 FE2 3d0 -0.1497 0.0059 -0.0074 0.0106 -0.1426 0.0162 0.0033 0.2185 -0.0262 0.0377 47 FE2 3d0 0.3240 -0.0356 0.0131 -0.0259 0.3241 -0.0906 -0.0013 -0.6783 0.0712 -0.1143 48 FE2 3d0 0.8526 1.3233 0.1520 -0.0020 0.0201 -0.0806 -0.0601 -0.1321 -0.1074 0.1499 49 FE2 3d1+ 0.1538 -0.1951 0.0404 -0.3871 -0.0777 0.1372 -0.0099 -0.0556 0.0888 -0.0794 50 FE2 3d1+ -0.3257 0.4013 -0.0645 0.9479 0.1843 -0.3260 0.0103 0.1422 -0.2549 0.2022 51 FE2 3d1+ 0.3134 -0.7131 -0.3053 -0.2765 -0.0387 0.0709 0.5773 0.0090 0.2995 -0.4380 52 FE2 3d2+ -0.2491 0.2969 0.2252 -0.2330 -0.0313 0.0389 -0.0983 -0.0273 0.0501 -0.0150 53 FE2 3d2+ 0.5782 -0.7578 -0.5208 0.5617 0.0815 -0.1018 0.2468 0.0777 -0.1744 0.0417 54 FE2 3d2+ -0.6642 1.4419 0.5053 -0.1274 -0.0503 0.0637 -0.8490 -0.1451 -0.0273 0.0518 55 FE2 4f0 0.0000 -0.0018 -0.0004 0.0005 -0.0020 0.0015 0.0005 0.0082 -0.0005 0.0010 56 FE2 4f1+ -0.0003 -0.0007 -0.0018 -0.0032 -0.0010 0.0020 0.0006 -0.0007 -0.0018 -0.0028 57 FE2 4f2+ 0.0007 -0.0019 0.0013 -0.0034 0.0001 -0.0013 -0.0031 0.0001 0.0000 -0.0014 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0007 0.0003 0.0045 0.0003 0.0010 59 H1 1s 0.0114 -0.1156 -0.0918 0.3619 -0.7961 0.0485 -0.2539 -0.2536 0.6451 -0.3987 60 H1 1s 0.1113 -0.0787 0.3350 -0.9829 1.4997 -0.2655 0.5257 0.5460 -1.3933 0.9204 61 H23 1s 0.0883 0.1283 0.0687 -0.2797 -1.1518 -0.8531 0.3165 0.1951 -0.6243 0.3703 62 H23 1s -0.1836 0.1677 -0.3026 0.8474 2.0067 1.8341 -0.6234 -0.5434 1.2035 -0.7845 63 O1 1s -0.0070 -0.0147 -0.0280 0.1360 -0.0201 0.0531 -0.0052 -0.0283 0.0124 -0.0048 64 O1 1s 0.0776 -0.1082 0.0053 0.0574 -0.2213 -0.0215 -0.0429 -0.0804 0.2483 -0.0470 65 O1 2px -0.0344 0.0090 -0.0549 0.0068 0.2511 0.0472 0.0161 0.0768 -0.2880 0.0982 66 O1 2px -0.0433 -0.0107 -0.0771 0.4028 -0.2277 0.1173 0.0364 -0.0954 0.1240 -0.0071 67 O1 2px -0.1044 0.0749 -0.2346 0.9082 -0.9007 0.3671 -0.2605 -0.4758 0.9506 -0.5058 68 O1 2pz 0.0182 -0.0029 -0.0890 0.0706 0.0226 -0.0777 0.0539 0.1371 0.0205 0.1163 69 O1 2pz 0.1282 0.1219 0.0310 0.1688 0.1424 -0.2228 -0.0225 -0.1793 0.0121 -0.2249 70 O1 2pz -1.5335 -0.7998 0.4752 0.1169 0.0581 0.2123 -0.2398 -0.5521 -0.1656 0.5518 71 O1 3d0 0.0010 -0.0191 0.0217 0.0029 0.0417 -0.0048 0.0193 0.0087 -0.0703 0.0462 72 O1 3d1+ 0.0191 0.0149 -0.0121 0.0478 0.0371 -0.0789 0.0155 -0.0119 0.0192 -0.0090 73 O1 3d2+ 0.0051 -0.0147 -0.0245 0.0692 -0.1102 0.0149 -0.0468 -0.0326 0.0771 -0.0542 74 O23 1s -0.0163 -0.0018 0.0282 -0.1341 0.0096 -0.0778 0.0059 0.0222 -0.0009 -0.0070 75 O23 1s 0.1876 0.1648 0.0002 -0.0269 -0.3497 -0.2170 0.0646 0.0133 -0.2773 0.0478 76 O23 2px 0.1104 -0.0517 0.1401 0.0864 -0.1782 -0.1931 -0.0319 0.0247 -0.0442 -0.0041 77 O23 2px -0.0566 0.0115 -0.1929 0.0522 0.1175 0.2317 -0.0096 -0.0283 -0.0916 0.0766 78 O23 2px -0.5111 1.4440 -0.6297 0.2952 0.4914 0.7261 -0.4336 -0.3438 1.0336 -0.8913 79 O23 2py -0.1030 0.0995 -0.1446 -0.0087 -0.3541 -0.2007 0.0443 0.0109 -0.2436 0.0658 80 O23 2py 0.1806 -0.0164 0.0209 0.4140 0.2290 0.3507 0.0596 -0.0476 0.0534 0.0445 81 O23 2py 0.3885 -0.7735 0.1124 0.7717 0.9784 0.9255 -0.1279 -0.1444 0.5409 -0.0664 82 O23 2pz -0.0338 0.0048 0.0814 -0.0714 -0.0800 0.1281 -0.0550 0.1830 -0.1034 0.0347 83 O23 2pz 0.3084 0.1750 0.0173 -0.1653 0.0298 0.1511 -0.0156 -0.5639 0.1878 -0.0886 84 O23 2pz -2.7609 -3.5572 -1.0096 -0.1388 0.3663 -0.2549 0.6960 -0.6219 -0.2264 -0.6378 85 O23 3d2- 0.0061 0.0437 -0.0148 -0.0521 -0.1333 -0.1093 0.0410 0.0349 -0.0756 0.0443 86 O23 3d1- -0.0357 0.0052 0.0279 0.0556 0.0100 -0.0419 0.0075 0.0774 0.0017 0.0204 87 O23 3d0 -0.0487 0.0249 -0.0194 -0.0048 0.0539 0.0415 -0.0221 -0.0382 0.0636 -0.0437 88 O23 3d1+ 0.0082 -0.0292 -0.0825 0.0018 0.0051 -0.0245 0.0145 0.0489 0.0067 -0.0016 89 O23 3d2+ -0.0642 0.0492 -0.0691 0.0259 0.0805 0.0552 -0.0408 -0.0128 0.0219 -0.0290 90 N12 1s -0.0749 -0.0094 -0.0110 -0.0012 -0.0033 0.0115 -0.0010 0.0003 0.0043 -0.0074 91 N12 2px 0.2893 0.0963 0.1785 0.0632 0.1063 -0.2664 -0.2682 -0.0301 0.0540 -0.1893 92 N12 2px -0.3913 -0.1423 0.2137 0.0905 0.0833 0.1105 0.1450 -0.1269 -0.1147 0.2919 93 N12 2py 0.4827 0.1005 -0.0707 -0.0950 0.0520 -0.0899 0.2542 -0.1673 -0.0509 0.1926 94 N12 2py -0.8329 -0.3615 -0.4188 -0.1188 0.1768 0.0206 -0.0840 -0.1498 0.2548 -0.4564 95 N12 2pz 0.2763 0.0417 0.1150 0.0135 -0.0756 -0.0705 -0.1031 0.3231 0.0889 -0.0609 96 N12 2pz -0.4503 -0.0805 0.0334 0.0132 -0.0237 -0.1193 0.0166 -0.1589 0.0598 0.0905 97 N3 1s -0.0379 -0.0665 0.0027 -0.0009 0.0071 -0.0188 0.0057 0.0121 -0.0023 0.0063 98 N3 2px -0.1702 -0.2501 -0.0977 -0.0145 -0.1105 0.2195 0.0887 0.0530 -0.2225 0.2062 99 N3 2px 0.3478 0.4171 -0.1014 -0.0785 0.0095 -0.2921 -0.0463 0.1424 0.3361 -0.2637 100 N3 2pz 0.2649 0.4025 -0.0650 0.0538 -0.1778 0.4016 -0.0097 -0.0937 -0.1745 0.0947 101 N3 2pz -0.4138 -0.7210 -0.0936 -0.1093 0.1222 -0.4478 0.1307 0.1877 0.0802 -0.0951 102 N45 1s 0.0185 0.0517 -0.0072 0.0175 0.0053 -0.0002 0.0025 -0.0038 0.0185 -0.0005 103 N45 2px -0.0215 -0.1781 -0.0108 -0.0571 0.0047 -0.0485 -0.7704 0.2446 -0.6159 -0.6500 104 N45 2px 0.3307 0.0311 -0.0681 -0.0670 0.0061 0.1218 0.8480 -0.0343 0.6529 0.6050 105 N45 2py -0.1488 -0.1575 0.1714 -0.2197 -0.0849 0.2606 0.6198 0.3193 0.3183 -0.1656 106 N45 2py 0.1418 1.0010 0.1514 0.1247 0.0536 -0.0091 -0.7348 -0.0723 -0.1317 0.2168 107 N45 2pz 0.0426 0.2582 0.0071 0.2206 0.0458 0.2277 0.3214 0.6123 0.1177 -0.5913 108 N45 2pz -0.1395 -0.0392 0.0696 -0.1015 0.0462 -0.2206 -0.3211 -0.6007 -0.4019 0.6823 109 N6 1s 0.0208 -0.0105 0.0119 -0.0173 0.0009 0.0004 -0.0085 0.0010 -0.0095 -0.0028 110 N6 2px 0.1055 -0.0267 0.1716 -0.2270 -0.0208 0.0131 0.2145 -0.1713 -0.2363 -0.3656 111 N6 2px -0.3323 0.0340 -0.0085 0.0789 -0.0504 0.0340 -0.1837 -0.0755 0.3548 0.3099 112 N6 2pz 0.0885 -0.0584 0.0060 -0.2124 0.0004 0.0857 -0.4585 0.2344 0.2882 0.4029 113 N6 2pz -0.0861 -0.0035 -0.0795 0.0929 0.0129 -0.0376 0.4727 -0.2814 -0.1274 -0.4030 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2969 1.3221 1.3273 1.3816 1.4177 1.4461 1.4582 1.6352 2.1287 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0391 0.0051 0.0041 -0.0041 -0.0069 -0.0005 -0.0031 -0.0013 0.0234 0.0365 2 FE1 1s -0.0978 0.0095 -0.0043 0.0050 -0.0260 -0.0040 -0.0354 -0.0154 0.0183 0.1508 3 FE1 1s -0.1007 0.0290 0.0799 -0.0842 0.0231 0.0127 0.1400 0.0616 0.2777 -0.1535 4 FE1 1s 0.2431 -0.1184 -0.4620 0.4624 -0.0626 -0.0224 -0.7687 -0.3307 -1.7392 0.5245 5 FE1 1s 2.7305 -0.4217 -0.1550 0.3609 0.6309 0.1644 4.4583 1.9049 0.2683 3.1944 6 FE1 1s 0.2556 -0.0482 -0.1980 0.1896 0.0662 0.0043 0.1792 0.0725 0.1098 0.3651 7 FE1 2px 0.0014 -0.0005 -0.0065 -0.0042 0.0073 0.0375 -0.0025 -0.0047 0.0009 0.0011 8 FE1 2px 0.0110 -0.0037 -0.0498 -0.0322 0.0555 0.2885 -0.0197 -0.0358 0.0071 0.0090 9 FE1 2px -0.0100 -0.0153 0.0629 0.0395 -0.0307 -0.2495 0.0356 -0.0148 -0.0068 -0.0113 10 FE1 2px 0.0937 0.0977 -0.2865 -0.1522 -0.0973 0.5392 -0.4880 1.0438 0.0232 0.0374 11 FE1 2px -0.1205 0.3998 0.1751 0.1193 -0.2576 0.1037 0.0560 -0.1931 -0.0110 0.0037 12 FE1 2pz -0.0003 -0.0003 0.0021 -0.0021 -0.0040 0.0012 0.0154 0.0055 0.0171 0.0146 13 FE1 2pz -0.0025 -0.0019 0.0165 -0.0164 -0.0305 0.0096 0.1190 0.0427 0.1329 0.1155 14 FE1 2pz 0.0692 -0.0111 -0.0315 0.0326 0.0282 -0.0057 -0.0725 -0.0258 -0.2020 -0.1081 15 FE1 2pz -1.0394 0.2000 0.2903 -0.3317 -0.0079 0.0302 0.2553 0.1194 1.1258 -0.8564 16 FE1 2pz -0.5468 0.1420 0.5192 -0.5250 -0.1828 -0.0352 -0.8678 -0.3610 -0.1789 -1.0711 17 FE1 3d0 -0.2687 0.0469 0.0739 -0.0757 -0.0340 -0.0165 -0.2025 -0.0816 0.0902 -0.0302 18 FE1 3d0 0.6766 -0.1206 -0.1797 0.1885 0.0794 0.0382 0.5219 0.2102 -0.1872 0.1688 19 FE1 3d0 -0.6473 0.1598 0.6331 -0.6383 -0.2975 -0.0010 -0.8102 -0.3554 -0.9902 0.1733 20 FE1 3d1+ 0.0155 0.2085 -0.1471 -0.0723 0.2276 0.0601 -0.0184 -0.0224 0.0041 0.0013 21 FE1 3d1+ -0.0348 -0.5125 0.4188 0.2573 -0.4380 -0.4619 0.1203 -0.0498 -0.0137 -0.0074 22 FE1 3d1+ 0.1397 0.6708 0.1508 -0.0758 0.3729 0.0341 0.1906 -0.6809 -0.0094 -0.0235 23 FE1 3d2+ 0.0367 -0.0400 0.0223 -0.0604 -0.1406 -0.0204 0.0275 -0.0449 -0.0033 -0.0002 24 FE1 3d2+ -0.0967 0.1310 -0.0748 0.1161 0.2819 0.2675 -0.1222 0.1898 0.0104 0.0027 25 FE1 3d2+ 0.3291 0.6519 0.3749 0.1932 -0.1357 -0.3300 -0.1025 0.2752 -0.0054 0.0006 26 FE1 4f0 0.0040 -0.0003 -0.0007 0.0004 0.0003 0.0013 0.0128 0.0049 0.0078 0.0085 27 FE1 4f1+ -0.0006 0.0005 0.0028 0.0041 -0.0026 -0.0127 0.0004 0.0029 -0.0001 -0.0005 28 FE1 4f2+ -0.0002 -0.0005 0.0025 0.0032 0.0015 0.0120 -0.0047 0.0080 0.0005 0.0004 29 FE1 4f3+ -0.0044 0.0002 0.0000 -0.0006 0.0011 0.0009 0.0083 0.0035 0.0065 0.0045 30 FE2 1s 0.0344 -0.0074 -0.0144 0.0145 -0.0020 -0.0012 -0.0027 -0.0031 0.0346 0.1655 31 FE2 1s 0.0785 -0.0193 -0.0457 0.0448 -0.0018 0.0000 0.0117 -0.0006 0.0692 0.6457 32 FE2 1s 0.1414 -0.0187 0.0021 0.0040 -0.0242 -0.0202 -0.1089 -0.0495 0.2152 -0.4885 33 FE2 1s -0.8566 0.1077 -0.2162 0.1802 0.2673 0.1049 0.5845 0.2964 -1.5202 -0.0761 34 FE2 1s -2.5177 0.4488 0.5019 -0.6896 -0.7020 -0.1771 -4.4054 -1.8936 -0.0962 -3.6924 35 FE2 1s -0.3047 0.0430 0.1162 -0.1148 -0.0418 -0.0055 -0.1876 -0.0733 0.0534 -0.2569 36 FE2 2px -0.0018 -0.0050 -0.0060 -0.0065 0.0042 0.0453 -0.0024 -0.0076 0.0015 -0.0053 37 FE2 2px -0.0137 -0.0391 -0.0465 -0.0507 0.0330 0.3533 -0.0184 -0.0600 0.0118 -0.0430 38 FE2 2px 0.0141 0.0476 0.0562 0.0641 -0.0335 -0.3400 -0.0033 0.1113 -0.0116 0.0542 39 FE2 2px 0.0638 -0.1625 -0.1360 -0.1789 0.1078 0.4086 0.4381 -1.1846 -0.0035 -0.0527 40 FE2 2px -0.1427 -0.0995 0.0563 0.1050 0.1294 0.1813 -0.0767 0.0955 0.0105 -0.0206 41 FE2 2pz -0.0012 0.0001 0.0003 -0.0006 0.0016 0.0023 0.0181 0.0079 -0.0256 -0.1212 42 FE2 2pz -0.0097 0.0011 0.0022 -0.0044 0.0122 0.0180 0.1416 0.0616 -0.2017 -0.9728 43 FE2 2pz 0.0884 -0.0141 -0.0173 0.0213 -0.0110 -0.0183 -0.1086 -0.0503 0.2875 1.2252 44 FE2 2pz -1.2694 0.2206 0.1354 -0.2013 0.1212 0.0778 0.1673 0.1122 -1.0819 -1.5869 45 FE2 2pz -1.0885 0.1358 0.0028 -0.0492 -0.0968 -0.0233 -0.9125 -0.3745 0.0484 -0.9438 46 FE2 3d0 0.2021 -0.0310 -0.0264 0.0293 0.0109 0.0096 0.1643 0.0634 0.0568 0.0108 47 FE2 3d0 -0.6247 0.0999 0.0864 -0.0960 -0.0321 -0.0263 -0.4872 -0.1882 -0.1205 -0.0687 48 FE2 3d0 1.1617 -0.1415 0.0407 0.0177 0.1400 -0.0027 0.8188 0.3446 -0.9227 -0.1424 49 FE2 3d1+ 0.0385 0.0262 0.0399 0.0508 0.0139 -0.0411 0.0003 0.0073 -0.0010 0.0011 50 FE2 3d1+ -0.1043 -0.1373 -0.1737 -0.2126 -0.0126 0.3714 0.0526 -0.2211 0.0073 -0.0036 51 FE2 3d1+ 0.1218 0.3596 -0.0037 -0.2046 0.2059 -0.0378 0.1886 -0.6826 -0.0147 -0.0286 52 FE2 3d2+ 0.0263 -0.0390 -0.0350 -0.0145 -0.0607 -0.0151 -0.0022 0.0407 -0.0009 0.0044 53 FE2 3d2+ -0.0858 0.0730 0.0748 0.0024 0.2037 0.2164 0.0332 -0.2495 0.0040 -0.0131 54 FE2 3d2+ 0.0158 -0.5944 0.1910 0.4676 -0.3238 -0.4324 0.2430 -0.1108 0.0053 -0.0001 55 FE2 4f0 0.0059 -0.0007 -0.0007 0.0007 0.0015 0.0016 0.0152 0.0062 -0.0102 -0.0022 56 FE2 4f1+ -0.0001 0.0025 0.0028 0.0035 0.0021 -0.0145 0.0002 0.0027 -0.0003 -0.0003 57 FE2 4f2+ 0.0008 0.0015 -0.0037 -0.0037 -0.0035 -0.0118 -0.0040 0.0136 -0.0002 0.0011 58 FE2 4f3+ 0.0033 -0.0005 -0.0018 0.0021 -0.0008 -0.0013 -0.0099 -0.0042 0.0082 0.0112 59 H1 1s 0.1255 -0.1882 0.0370 0.1182 -0.1587 -0.2635 0.0183 0.0551 0.2917 -0.0460 60 H1 1s -0.2767 0.4561 0.3790 -0.1000 0.3294 -0.6858 0.0634 0.0652 1.0375 -0.1288 61 H23 1s -0.4046 0.2341 -0.1160 -0.0558 0.1912 0.2574 -0.0575 -0.0733 0.5920 -0.0826 62 H23 1s 1.0567 -0.5270 0.1311 -0.3584 -0.6046 0.6063 0.1741 -0.0142 2.0993 -0.2161 63 O1 1s 0.0003 0.0088 -0.1103 -0.0696 0.0438 0.0693 -0.0443 -0.0064 -0.2898 0.2731 64 O1 1s 0.0638 -0.1161 0.0044 -0.0639 -0.0338 0.1891 -0.0561 -0.0260 -0.2012 0.5009 65 O1 2px -0.0241 0.1782 0.1043 0.0533 0.1055 -0.7181 0.0515 0.1101 0.5172 -0.0721 66 O1 2px -0.0300 -0.1186 -0.4546 -0.2418 0.0443 1.5899 -0.1392 -0.2500 -1.6019 0.1167 67 O1 2px 0.3188 -0.3323 -0.2521 -0.1292 -0.0949 0.1246 -0.0274 0.0204 -0.7895 0.0460 68 O1 2pz 0.2230 0.0706 -0.0826 0.0923 -0.2295 0.0354 -0.7732 0.5276 0.0129 -0.0397 69 O1 2pz -0.5265 -0.2684 0.2719 -0.2194 0.2747 -0.0824 1.4013 -1.0921 -0.0258 0.0079 70 O1 2pz -0.4860 -0.0945 -0.1941 0.1710 -0.4978 0.0120 -1.5378 -0.1327 -0.0074 -0.3907 71 O1 3d0 -0.0207 0.0267 0.0128 -0.0032 0.0319 0.0580 -0.0152 -0.0134 -0.0065 0.2677 72 O1 3d1+ -0.0376 -0.0280 0.0300 -0.0099 -0.0243 -0.0163 0.0893 -0.0969 0.0034 0.1467 73 O1 3d2+ 0.0202 -0.0096 0.0125 0.0284 -0.0041 -0.0755 0.0054 0.0138 0.0558 0.1279 74 O23 1s -0.0336 -0.0055 0.0758 0.1047 -0.0102 -0.0571 -0.0458 -0.0232 -0.5689 0.5370 75 O23 1s -0.0830 0.1374 0.0394 0.0244 0.0601 -0.1823 -0.0721 -0.0234 -0.3796 0.9606 76 O23 2px -0.0695 0.0859 -0.7977 -0.7333 -0.0582 -0.6321 0.0051 0.0413 -0.5385 0.0631 77 O23 2px 0.0806 -0.0086 1.1797 1.0307 0.1656 1.0629 -0.0086 -0.0785 1.6473 -0.0972 78 O23 2px 0.6002 -0.3382 -0.3900 -0.1572 -0.4772 -0.8529 0.1801 0.1895 0.7810 -0.0035 79 O23 2py -0.1911 0.1738 0.4455 0.6105 0.2598 -0.4373 -0.0469 0.0853 -0.9126 0.1075 80 O23 2py 0.2370 -0.1365 -0.8888 -1.1736 -0.2805 1.1300 0.0593 -0.2165 2.8227 -0.1648 81 O23 2py 0.2375 -0.2379 -0.0601 -0.0562 0.0744 0.5807 0.0039 -0.0482 1.3779 -0.0474 82 O23 2pz 0.3890 -0.1991 -0.1200 0.1703 0.0890 -0.2190 -0.6516 -1.1337 0.0147 -0.0853 83 O23 2pz -0.8551 0.5453 0.2070 -0.3535 -0.0419 0.3961 1.0151 2.1339 -0.0212 0.0614 84 O23 2pz -0.8314 0.2933 0.1145 -0.2453 -0.1943 -0.2190 -2.7732 -1.7547 -0.0384 -0.7526 85 O23 3d2- -0.0421 0.0256 -0.0669 -0.0638 0.0061 0.0671 -0.0055 -0.0209 0.0966 0.1992 86 O23 3d1- 0.0506 -0.0510 0.0113 0.0207 -0.0344 -0.0281 -0.0144 -0.1441 -0.0154 -0.2387 87 O23 3d0 0.0295 -0.0248 0.0094 -0.0179 -0.0376 -0.0595 -0.0088 0.0029 -0.0187 0.4958 88 O23 3d1+ 0.0341 -0.0080 0.0029 -0.0011 -0.0342 -0.0180 -0.0220 -0.0426 -0.0093 -0.1142 89 O23 3d2+ 0.0264 0.0149 -0.0679 -0.0721 -0.0047 -0.0331 0.0041 -0.0049 -0.0547 -0.1239 90 N12 1s 0.0056 -0.0107 -0.0058 0.0188 0.0124 -0.0102 -0.0013 0.0080 -0.0111 0.0003 91 N12 2px 0.1477 0.9691 -0.2342 0.3616 -0.4831 0.1161 0.1392 -0.2228 0.0600 -0.0076 92 N12 2px -0.3646 -1.1343 0.1389 -0.4279 0.4703 -0.1900 -0.1433 0.0081 -0.1744 -0.0232 93 N12 2py -0.1570 -0.6469 -0.3880 0.2814 -0.0808 -0.0679 0.0270 0.0732 0.1145 -0.0087 94 N12 2py -0.0364 0.6429 0.5543 -0.1847 -0.0271 -0.0176 -0.2701 0.0594 -0.3164 -0.0524 95 N12 2pz 0.0673 0.1181 0.7832 -0.7962 0.0922 0.0078 -0.1910 -0.0351 -0.0353 -0.0061 96 N12 2pz 0.1359 -0.3733 -1.0892 0.9750 -0.1316 -0.0717 -0.0360 0.1614 0.2930 -0.0832 97 N3 1s -0.0006 0.0082 -0.0129 -0.0028 -0.0028 0.0121 0.0017 -0.0068 -0.0044 0.0000 98 N3 2px -0.1259 -0.0496 0.1184 -0.0850 -0.7277 -0.0152 0.1001 -0.0913 -0.0938 0.0076 99 N3 2px 0.2895 -0.1216 0.0025 0.1626 0.5444 -0.1220 -0.0024 0.2116 0.1998 0.0266 100 N3 2pz -0.0514 -0.0185 0.1171 -0.0364 -0.2389 -0.0398 -0.0003 -0.0294 -0.0107 -0.0001 101 N3 2pz 0.1161 0.1861 -0.2299 0.2605 0.3435 0.0607 -0.0192 -0.2004 0.1408 -0.0543 102 N45 1s -0.0104 0.0027 0.0074 0.0108 -0.0003 -0.0125 0.0040 -0.0016 -0.0120 0.0030 103 N45 2px -0.2336 -0.3313 -0.0636 0.0604 -0.0656 0.1152 -0.0761 0.1165 0.0681 0.0623 104 N45 2px 0.4270 0.5459 -0.0457 -0.1651 0.1358 -0.1336 0.0727 0.0925 -0.1797 0.0969 105 N45 2py -0.2570 0.1927 -0.1060 -0.0093 0.0105 -0.0178 -0.0225 -0.0476 0.1066 0.1073 106 N45 2py 0.5732 -0.4323 0.1867 0.2748 -0.0605 -0.1385 0.3207 -0.0017 -0.2843 0.1579 107 N45 2pz -0.6515 0.0481 -0.1063 0.1480 -0.0232 -0.0181 -0.1436 -0.0287 0.0117 -0.0812 108 N45 2pz 1.0272 -0.1693 0.1645 -0.0510 -0.0210 0.0251 -0.0583 0.1435 -0.2370 0.0547 109 N6 1s -0.0108 -0.0016 -0.0084 -0.0077 0.0029 0.0121 -0.0032 0.0028 -0.0049 0.0010 110 N6 2px 0.1979 -0.0282 -0.0112 -0.0760 -0.0299 0.0350 -0.0135 0.0328 -0.0634 -0.0664 111 N6 2px -0.3001 0.0238 0.0948 0.1370 -0.0353 -0.1627 -0.0388 -0.1006 0.1620 -0.0816 112 N6 2pz -0.3677 0.0155 -0.0895 0.0360 0.0537 0.0169 -0.0506 -0.0314 0.0087 -0.0417 113 N6 2pz 0.6512 0.0199 0.0497 -0.1301 -0.0564 -0.0836 0.0477 -0.1900 -0.1318 0.0216 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2114 2.2433 2.2539 2.3179 2.4498 2.4746 2.5062 2.5676 2.6770 2.6975 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0038 -0.0136 -0.1244 -0.0056 -0.0110 -0.2185 0.0208 -0.0079 -0.0035 -0.0507 2 FE1 1s 0.0142 -0.0481 -0.4469 -0.0214 -0.0437 -0.8667 0.0892 -0.0319 -0.0110 -0.1690 3 FE1 1s -0.0099 0.0203 0.2095 0.0142 0.0348 0.6860 -0.0750 0.0281 -0.0033 -0.0097 4 FE1 1s -0.0099 0.1402 0.9788 0.0062 -0.0286 -0.6069 0.2593 -0.0340 0.0576 0.6238 5 FE1 1s 0.1385 0.4921 3.9817 0.1090 0.0118 0.7605 -1.3453 0.0633 -0.1530 -1.0854 6 FE1 1s 0.0107 0.0487 0.3741 0.0084 0.0000 0.0235 -0.1322 0.0022 -0.0055 -0.0059 7 FE1 2px -0.0429 0.0129 -0.0008 -0.0825 -0.0378 0.0045 0.0002 -0.0945 0.0339 -0.0136 8 FE1 2px -0.3408 0.1017 -0.0066 -0.6579 -0.3027 0.0364 0.0019 -0.7619 0.2754 -0.1101 9 FE1 2px 0.4237 -0.1170 0.0069 0.8045 0.4009 -0.0480 -0.0039 0.9967 -0.3148 0.1281 10 FE1 2px -1.0124 -0.0456 0.0048 -0.6299 -0.9159 0.0779 0.0140 -1.1128 0.1119 0.0217 11 FE1 2px -0.2940 -0.0099 0.0002 -0.1955 -0.1827 0.0190 -0.0008 -0.2889 0.1102 -0.0005 12 FE1 2pz 0.0028 -0.0125 -0.1021 -0.0033 -0.0021 -0.0396 0.0624 -0.0001 0.0078 0.0884 13 FE1 2pz 0.0222 -0.0996 -0.8106 -0.0266 -0.0168 -0.3176 0.5022 -0.0007 0.0627 0.7160 14 FE1 2pz -0.0256 0.1246 1.0186 0.0336 0.0226 0.4339 -0.6055 0.0025 -0.0759 -0.8631 15 FE1 2pz 0.0072 -0.2538 -2.0070 -0.0526 -0.0345 -0.7825 0.7389 -0.0068 0.0237 0.1098 16 FE1 2pz -0.0351 -0.1496 -1.1734 -0.0288 -0.0035 -0.2118 0.4508 -0.0116 0.0279 0.1373 17 FE1 3d0 -0.0019 0.0003 -0.0032 -0.0001 -0.0009 -0.0260 0.0025 -0.0008 0.0060 0.0607 18 FE1 3d0 0.0081 0.0104 0.0911 0.0026 0.0015 0.0580 -0.0639 0.0025 -0.0143 -0.1169 19 FE1 3d0 -0.0199 0.0575 0.4212 0.0066 0.0166 0.2367 -0.1858 -0.0141 0.0130 0.0222 20 FE1 3d1+ -0.0525 0.0435 -0.0061 0.0118 -0.0433 0.0051 0.0021 -0.0549 -0.0627 0.0168 21 FE1 3d1+ 0.2486 -0.0705 0.0122 -0.0109 0.1873 -0.0161 -0.0066 0.1229 0.1696 -0.0789 22 FE1 3d1+ 0.3089 0.1978 -0.0277 0.0495 0.4278 -0.0281 -0.0085 0.5551 -0.1819 0.0110 23 FE1 3d2+ 0.0248 0.0072 -0.0037 0.0976 -0.0044 -0.0003 -0.0004 -0.0195 0.0385 -0.0146 24 FE1 3d2+ -0.1186 -0.0497 0.0137 -0.2547 -0.0402 0.0038 0.0024 0.0421 -0.1153 0.0620 25 FE1 3d2+ -0.1811 -0.1108 0.0158 -0.3785 0.0020 0.0139 0.0001 -0.2816 0.0294 -0.0257 26 FE1 4f0 0.0005 -0.0003 -0.0044 -0.0002 -0.0006 -0.0095 -0.0099 -0.0005 -0.0017 -0.0200 27 FE1 4f1+ 0.0114 0.0041 -0.0007 -0.0015 0.0086 -0.0006 0.0000 0.0020 0.0020 -0.0022 28 FE1 4f2+ -0.0116 -0.0090 0.0013 -0.0150 -0.0068 0.0005 0.0005 -0.0052 -0.0088 0.0054 29 FE1 4f3+ 0.0004 -0.0017 -0.0148 -0.0003 -0.0007 -0.0138 -0.0056 -0.0004 -0.0017 -0.0200 30 FE2 1s 0.0055 0.0128 0.0725 -0.0013 -0.0030 -0.1193 0.2622 0.0000 0.0067 -0.0252 31 FE2 1s 0.0223 0.0497 0.2789 -0.0060 -0.0135 -0.5132 1.0665 -0.0011 0.0307 -0.0762 32 FE2 1s -0.0200 -0.0344 -0.1862 0.0069 0.0153 0.5265 -0.9093 0.0043 -0.0395 -0.0551 33 FE2 1s 0.0221 -0.0460 -0.4122 -0.0237 -0.0553 -1.3237 0.4862 -0.0320 0.0627 0.4899 34 FE2 1s -0.1540 -0.5144 -4.0043 -0.0914 0.0397 0.3124 0.9272 -0.0330 0.1043 0.6114 35 FE2 1s -0.0071 -0.0536 -0.4277 -0.0113 -0.0040 -0.0687 0.1258 -0.0034 0.0151 0.1322 36 FE2 2px 0.1218 0.0021 0.0026 -0.0235 0.0746 -0.0016 0.0009 -0.0469 -0.0305 0.0018 37 FE2 2px 0.9821 0.0161 0.0214 -0.1902 0.6083 -0.0129 0.0071 -0.3849 -0.2525 0.0148 38 FE2 2px -1.2386 -0.0122 -0.0276 0.2312 -0.8078 0.0190 -0.0073 0.4681 0.2504 -0.0096 39 FE2 2px 1.2996 -0.1555 0.0404 0.1789 1.1128 -0.0610 -0.0157 0.2499 0.5666 -0.0386 40 FE2 2px 0.3915 -0.0579 0.0126 0.0579 0.2634 -0.0123 -0.0033 0.0080 0.1288 0.0028 41 FE2 2pz -0.0041 -0.0067 -0.0431 0.0000 0.0024 0.0495 0.0655 0.0021 -0.0015 -0.0351 42 FE2 2pz -0.0333 -0.0543 -0.3475 0.0001 0.0197 0.4050 0.5358 0.0171 -0.0120 -0.2886 43 FE2 2pz 0.0410 0.0737 0.4745 0.0008 -0.0249 -0.5062 -0.6389 -0.0207 0.0140 0.3519 44 FE2 2pz -0.0244 -0.2237 -1.5902 -0.0302 0.0051 0.0116 0.3816 0.0033 0.0458 0.3447 45 FE2 2pz -0.0328 -0.1663 -1.3050 -0.0319 0.0006 -0.0016 0.3228 -0.0087 0.0417 0.3473 46 FE2 3d0 0.0008 0.0042 0.0319 0.0009 -0.0010 -0.0122 -0.0143 -0.0001 0.0032 0.0462 47 FE2 3d0 -0.0031 -0.0229 -0.1810 -0.0057 -0.0002 -0.0054 0.0576 -0.0009 -0.0020 -0.0527 48 FE2 3d0 0.0458 -0.0663 -0.3559 0.0003 0.0090 -0.0214 0.2136 0.0206 0.0079 0.0878 49 FE2 3d1+ -0.0178 -0.0295 0.0047 -0.0372 -0.0382 0.0037 0.0033 -0.0552 -0.1024 0.0137 50 FE2 3d1+ 0.0542 0.0327 -0.0072 0.1527 0.0868 -0.0148 -0.0139 0.2954 0.4759 -0.0430 51 FE2 3d1+ 0.3520 -0.1811 0.0181 0.0903 0.6591 -0.0267 -0.0069 -0.0238 0.1908 0.0034 52 FE2 3d2+ -0.0548 0.0150 -0.0031 0.0261 0.0511 -0.0008 0.0026 -0.0509 -0.0688 0.0064 53 FE2 3d2+ 0.1358 -0.0703 0.0106 -0.0450 -0.1301 -0.0009 -0.0101 0.2173 0.3199 -0.0237 54 FE2 3d2+ 0.5141 -0.1717 0.0456 -0.0668 0.0905 -0.0066 0.0060 -0.1163 0.0183 -0.0240 55 FE2 4f0 0.0001 0.0007 0.0076 0.0003 -0.0002 0.0001 -0.0246 -0.0004 0.0003 0.0092 56 FE2 4f1+ -0.0028 0.0062 -0.0009 -0.0079 -0.0055 0.0009 0.0006 -0.0150 -0.0210 0.0008 57 FE2 4f2+ -0.0124 0.0123 -0.0016 0.0000 0.0019 0.0004 0.0007 -0.0188 -0.0385 0.0034 58 FE2 4f3+ 0.0003 0.0005 0.0022 0.0000 0.0003 0.0014 0.0224 0.0005 -0.0007 -0.0125 59 H1 1s 0.0975 0.0034 0.0241 -0.1139 0.0225 -0.1483 0.1204 -0.0221 -0.4303 -0.4227 60 H1 1s 0.2044 -0.2643 0.0067 -0.2672 0.1365 0.3081 -0.1723 -0.4167 0.3196 0.1210 61 H23 1s -0.1099 0.0145 0.0350 0.1124 -0.0389 -0.2902 0.2271 0.0205 0.3352 -0.6865 62 H23 1s -0.2238 0.2406 -0.1226 0.2811 -0.1081 0.5986 -0.3428 0.4424 -0.3034 0.2534 63 O1 1s -0.1031 0.7568 -0.2402 0.2832 -0.0931 -0.4305 0.3622 0.3677 -0.5547 -0.4426 64 O1 1s -0.3054 1.1435 -0.4072 0.6152 -0.2572 -0.8054 0.5735 0.9549 -0.9921 -0.6480 65 O1 2px 0.1426 0.0465 0.0048 -0.1449 0.0663 -0.0162 0.0709 -0.1832 -0.1004 -0.1968 66 O1 2px -0.3619 -0.0296 0.0295 0.3505 -0.1638 0.1663 -0.2105 0.3949 0.4840 0.6685 67 O1 2px -0.2070 0.2407 0.0686 0.2781 -0.1586 -0.3967 0.2334 0.5122 -0.4156 -0.1215 68 O1 2pz -0.0206 -0.0065 -0.0123 -0.0182 -0.0266 0.0485 0.1048 -0.0645 -0.1186 0.0577 69 O1 2pz 0.3111 -0.0188 -0.0716 0.1498 0.2582 -0.1433 -0.1793 0.3231 0.4236 -0.1525 70 O1 2pz 0.6482 -0.0953 -0.2773 0.2582 0.2943 0.0263 0.0245 0.1997 0.0119 0.0982 71 O1 3d0 -0.1728 -0.4282 -0.2125 0.3891 0.1680 0.2470 0.0216 -0.1355 -0.3609 -0.3655 72 O1 3d1+ -0.2515 0.0683 0.2839 -0.1667 -0.0278 0.2307 0.3959 -0.2836 -0.5799 0.2138 73 O1 3d2+ -0.0594 -0.3105 -0.1079 0.1781 0.1481 0.3045 -0.0999 -0.3092 0.3637 0.2423 74 O23 1s 0.1458 -0.7803 -0.1402 -0.3152 0.0484 -0.8560 0.7167 -0.3880 0.4687 -0.8898 75 O23 1s 0.3804 -1.1820 -0.2769 -0.6716 0.1700 -1.5802 1.1393 -0.9945 0.8598 -1.3573 76 O23 2px 0.0692 0.0024 -0.0047 -0.0135 0.0808 0.0207 -0.0659 -0.1906 0.0222 0.1612 77 O23 2px -0.1686 0.0741 -0.0508 0.0217 -0.2186 -0.1715 0.1944 0.5116 -0.0254 -0.5441 78 O23 2px -0.0980 -0.0488 -0.1081 0.1380 -0.1237 0.3768 -0.2232 0.4740 -0.4756 0.1057 79 O23 2py 0.1409 0.0447 -0.0081 -0.1619 0.0334 0.0358 -0.1156 -0.1061 -0.0817 0.2861 80 O23 2py -0.3556 -0.0655 -0.0758 0.3894 -0.0920 -0.2965 0.3410 0.1684 0.4032 -0.9580 81 O23 2py -0.1948 0.2457 -0.2397 0.2496 -0.0712 0.6666 -0.4028 0.3535 -0.1959 0.2354 82 O23 2pz 0.0161 0.0000 -0.0307 0.0182 0.0357 0.0844 0.1990 0.0724 0.1328 0.0452 83 O23 2pz -0.3031 -0.0068 -0.1412 -0.1571 -0.2825 -0.2107 -0.3152 -0.3403 -0.4474 -0.0616 84 O23 2pz -0.7630 0.0012 -0.6290 -0.2885 -0.2647 0.1327 0.0420 -0.2471 0.0492 0.1782 85 O23 3d2- 0.1532 -0.2219 -0.2013 -0.5031 -0.2618 0.5255 -0.1793 0.5936 -0.4015 0.3599 86 O23 3d1- 0.0814 -0.0752 -0.4898 0.0817 -0.6241 -0.3303 -0.6371 -0.4606 -0.6048 -0.0681 87 O23 3d0 0.2207 0.3255 -0.5320 -0.4062 -0.1339 0.5325 0.0170 0.1626 0.2771 -0.6195 88 O23 3d1+ -0.6398 0.0421 -0.2991 -0.5130 0.9614 -0.2544 -0.3854 0.1611 -0.2000 -0.0568 89 O23 3d2+ 0.1004 -0.8785 0.2729 -0.5043 -0.2264 -0.3120 0.1020 0.3773 -0.0880 -0.1901 90 N12 1s 0.0013 0.0004 -0.0021 0.0004 -0.0006 -0.0072 0.0061 -0.0010 0.0020 0.0109 91 N12 2px 0.0350 0.0100 -0.0588 -0.0192 0.0091 -0.0304 0.0260 -0.0118 0.0213 0.0261 92 N12 2px -0.0096 -0.0152 -0.0498 0.2729 -0.0320 -0.0622 0.0389 0.1312 0.0023 0.0190 93 N12 2py -0.0171 -0.0095 -0.1004 -0.0157 -0.0334 -0.0508 0.0462 -0.0416 0.0238 0.0476 94 N12 2py -0.0012 -0.0294 -0.0714 -0.1650 0.0602 -0.0933 0.0655 -0.0577 0.0200 0.0273 95 N12 2pz 0.0022 0.0126 -0.0584 -0.0248 -0.0198 -0.0407 0.0480 -0.0275 0.0219 0.0386 96 N12 2pz -0.0520 -0.0749 0.0114 0.0424 -0.0798 0.0404 -0.0445 -0.1201 0.0389 0.0743 97 N3 1s -0.0011 -0.0004 -0.0013 -0.0007 0.0006 -0.0036 0.0029 0.0018 -0.0008 0.0066 98 N3 2px -0.0005 0.0183 0.0635 -0.0203 -0.0215 0.0345 -0.0286 -0.0474 0.0274 -0.0443 99 N3 2px 0.0042 -0.0205 0.0432 0.0019 0.0410 0.0516 -0.0386 0.0313 0.0016 -0.0266 100 N3 2pz 0.0003 -0.0230 -0.0261 0.0203 0.0158 -0.0236 0.0243 0.0244 -0.0137 0.0275 101 N3 2pz 0.0442 0.0739 -0.0094 -0.0402 0.0811 0.0135 -0.0264 0.1235 -0.0354 0.0433 102 N45 1s -0.0001 0.0017 0.0030 -0.0012 0.0001 -0.0086 -0.0018 -0.0021 -0.0023 0.0053 103 N45 2px 0.0113 0.0217 0.0347 -0.0295 -0.0022 -0.0207 -0.0156 -0.0337 -0.0157 0.0130 104 N45 2px -0.2357 0.0257 0.0473 0.1363 0.0284 -0.0626 0.0407 0.0682 -0.1121 0.0151 105 N45 2py 0.0439 0.0130 0.0623 -0.0026 0.0504 -0.0403 -0.0275 -0.0219 -0.0241 0.0229 106 N45 2py 0.1661 -0.0280 0.1210 -0.0681 -0.0549 -0.1008 0.0716 -0.0599 -0.0028 -0.0177 107 N45 2pz -0.0418 -0.0234 -0.0438 0.0164 -0.0277 0.0465 0.0183 0.0198 0.0213 -0.0147 108 N45 2pz -0.0041 0.0501 -0.0546 -0.0337 -0.1407 -0.0230 0.0546 0.0265 -0.0458 -0.0554 109 N6 1s 0.0009 -0.0013 0.0015 0.0009 -0.0011 -0.0041 -0.0012 0.0015 0.0028 0.0024 110 N6 2px 0.0405 0.0048 -0.0368 -0.0170 0.0464 0.0221 0.0168 -0.0322 -0.0311 -0.0083 111 N6 2px -0.0042 -0.0300 -0.0539 0.0037 -0.0292 0.0591 -0.0363 -0.0236 -0.0564 0.0071 112 N6 2pz 0.0344 0.0149 -0.0225 -0.0176 0.0282 0.0224 0.0100 -0.0187 -0.0231 -0.0040 113 N6 2pz 0.0314 -0.0695 -0.0207 0.0367 0.1545 -0.0202 0.0257 -0.0174 0.0414 -0.0291 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7174 2.8600 3.0706 3.2832 3.5328 4.9647 4.9686 5.0141 5.0224 5.2228 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0113 -0.2743 -0.0039 0.4642 0.4176 -0.0245 -0.0016 0.0141 0.0283 0.0158 2 FE1 1s -0.0403 -1.1340 -0.0170 2.0615 1.9277 -0.1204 -0.0078 0.0710 0.1420 0.0786 3 FE1 1s 0.0114 1.0355 0.0180 -2.3066 -2.3849 0.1619 0.0109 -0.1016 -0.2028 -0.1083 4 FE1 1s 0.0866 -0.2854 -0.0109 3.1780 3.1473 -0.3513 -0.0193 0.1477 0.2977 0.1680 5 FE1 1s -0.1119 -0.1630 0.0228 -1.5159 -0.8946 -0.2026 0.0004 0.0641 0.1311 0.3005 6 FE1 1s 0.0010 -0.0092 0.0015 0.1882 0.0199 -0.0355 -0.0004 0.0044 0.0091 0.0397 7 FE1 2px 0.0712 -0.0001 0.0222 -0.0002 0.0000 0.0000 -0.0014 0.0028 -0.0015 -0.0001 8 FE1 2px 0.5787 -0.0008 0.1840 -0.0015 0.0001 -0.0001 -0.0128 0.0259 -0.0135 -0.0006 9 FE1 2px -0.6764 -0.0005 -0.1511 0.0021 0.0003 0.0001 0.0186 -0.0389 0.0202 0.0011 10 FE1 2px -0.2306 0.0184 -0.7524 -0.0020 -0.0060 -0.0011 0.0047 0.0451 -0.0227 0.0035 11 FE1 2px -0.0470 0.0058 -0.1090 0.0018 0.0054 -0.0004 -0.0124 -0.0048 0.0032 0.0025 12 FE1 2pz 0.0130 0.0514 0.0003 -0.0122 -0.0058 0.0013 0.0001 -0.0006 -0.0013 -0.0007 13 FE1 2pz 0.1051 0.4204 0.0027 -0.1010 -0.0485 0.0115 0.0006 -0.0060 -0.0118 -0.0086 14 FE1 2pz -0.1260 -0.4990 -0.0036 0.2135 0.2113 -0.0287 -0.0018 0.0186 0.0367 0.0256 15 FE1 2pz 0.0056 -0.1381 -0.0033 -2.1803 -1.7780 0.2885 0.0125 -0.1003 -0.2047 -0.2244 16 FE1 2pz 0.0110 0.0613 -0.0049 -0.0184 0.0049 0.0781 0.0006 -0.0196 -0.0410 -0.1165 17 FE1 3d0 0.0078 -0.0434 -0.0005 -0.0621 -0.0538 0.0181 0.0009 -0.0077 -0.0157 -0.0082 18 FE1 3d0 -0.0137 0.1758 0.0033 0.3381 0.1298 -0.0667 -0.0024 0.0183 0.0387 0.0354 19 FE1 3d0 -0.0024 -0.2032 -0.0066 1.0319 0.6928 -0.0601 -0.0060 0.0513 0.1013 0.0918 20 FE1 3d1+ -0.0791 0.0020 -0.1163 -0.0004 -0.0009 0.0001 -0.0017 -0.0028 0.0012 0.0005 21 FE1 3d1+ 0.4342 -0.0091 0.5424 -0.0006 0.0027 -0.0002 -0.0081 0.0325 -0.0162 -0.0029 22 FE1 3d1+ 0.0491 -0.0052 0.2409 0.0060 0.0050 -0.0007 0.0053 -0.0298 0.0139 -0.0021 23 FE1 3d2+ 0.0762 -0.0004 0.0317 0.0000 -0.0003 0.0000 -0.0005 0.0013 -0.0007 0.0003 24 FE1 3d2+ -0.3482 0.0036 -0.2192 0.0001 0.0006 0.0001 0.0064 -0.0175 0.0092 -0.0004 25 FE1 3d2+ 0.1484 0.0060 -0.2566 0.0043 -0.0029 -0.0007 -0.0037 0.0268 -0.0157 0.0016 26 FE1 4f0 -0.0030 -0.0030 0.0006 0.0316 -0.0731 -0.0170 0.0027 -0.0490 -0.0957 -0.6830 27 FE1 4f1+ 0.0172 -0.0005 0.0373 0.0004 0.0011 -0.0004 -0.0152 0.0685 -0.0365 0.1474 28 FE1 4f2+ -0.0307 0.0007 -0.0542 0.0002 -0.0002 0.0004 0.0129 -0.0637 0.0341 0.0785 29 FE1 4f3+ -0.0032 -0.0094 0.0004 -0.0147 -0.0777 0.0260 0.0032 -0.0464 -0.0945 0.7060 30 FE2 1s -0.0050 -0.3703 -0.0073 -0.4759 0.1993 0.0160 -0.0005 0.0148 0.0281 -0.0189 31 FE2 1s -0.0169 -1.6037 -0.0326 -2.1865 0.9493 0.0795 -0.0025 0.0769 0.1461 -0.0942 32 FE2 1s -0.0018 1.6695 0.0368 2.6437 -1.2495 -0.1097 0.0045 -0.1178 -0.2241 0.1284 33 FE2 1s 0.0607 -1.4473 -0.0405 -3.9102 1.4319 0.1749 -0.0075 0.1857 0.3523 -0.2830 34 FE2 1s 0.0530 0.8104 -0.0127 1.5265 0.1908 0.2531 0.0016 -0.0894 -0.1827 -0.2632 35 FE2 1s 0.0164 -0.0220 -0.0011 -0.1740 -0.0344 0.0394 0.0011 -0.0099 -0.0197 -0.0359 36 FE2 2px 0.0057 -0.0002 0.0122 0.0000 0.0000 -0.0002 0.0001 0.0002 0.0001 -0.0002 37 FE2 2px 0.0458 -0.0020 0.1034 0.0003 0.0004 -0.0011 0.0000 0.0033 -0.0006 -0.0019 38 FE2 2px -0.0824 0.0017 -0.0648 -0.0011 -0.0007 -0.0001 0.0023 0.0071 -0.0036 0.0027 39 FE2 2px -0.0349 0.0075 -0.6254 0.0076 -0.0016 0.0032 0.0168 -0.2525 0.1295 0.0028 40 FE2 2px -0.0793 0.0041 -0.1048 0.0025 0.0027 0.0024 -0.0015 -0.0098 0.0046 -0.0023 41 FE2 2pz -0.0050 -0.0300 -0.0005 -0.0065 0.0051 0.0011 -0.0004 -0.0001 -0.0002 -0.0006 42 FE2 2pz -0.0410 -0.2496 -0.0038 -0.0532 0.0432 0.0109 -0.0028 -0.0017 -0.0039 -0.0055 43 FE2 2pz 0.0502 0.3427 0.0067 0.2148 -0.1606 -0.0278 0.0000 -0.0069 -0.0102 0.0174 44 FE2 2pz 0.0460 -0.5267 -0.0272 -2.7259 0.6765 0.2471 -0.0052 0.1169 0.2076 -0.2282 45 FE2 2pz 0.0404 0.0755 -0.0040 -0.0291 0.0815 0.1095 0.0021 -0.0246 -0.0477 -0.0905 46 FE2 3d0 0.0067 -0.0119 0.0006 0.0855 -0.0234 -0.0078 -0.0001 0.0001 0.0006 0.0153 47 FE2 3d0 -0.0085 0.0508 -0.0016 -0.4008 -0.0164 0.0402 0.0008 -0.0044 -0.0110 -0.0586 48 FE2 3d0 0.0195 -0.5171 -0.0137 -1.1658 0.1448 0.1134 0.0013 0.0410 0.0749 -0.0377 49 FE2 3d1+ -0.0375 -0.0015 0.0925 -0.0008 0.0004 -0.0001 -0.0022 0.0198 -0.0104 0.0000 50 FE2 3d1+ 0.0336 0.0076 -0.4452 0.0037 -0.0021 0.0010 0.0131 -0.1071 0.0558 0.0028 51 FE2 3d1+ -0.0950 0.0072 -0.2114 0.0105 0.0075 0.0007 0.0073 -0.0994 0.0482 0.0008 52 FE2 3d2+ -0.0083 -0.0012 0.0209 -0.0009 -0.0003 0.0000 0.0010 0.0108 -0.0056 -0.0003 53 FE2 3d2+ -0.0086 0.0052 -0.1631 0.0033 0.0019 0.0002 -0.0022 -0.0634 0.0326 0.0020 54 FE2 3d2+ 0.1091 -0.0028 -0.2303 -0.0085 -0.0133 0.0050 -0.0093 -0.0298 0.0155 -0.0011 55 FE2 4f0 0.0015 0.0010 -0.0004 0.0027 0.0939 0.7111 0.0351 -0.3039 -0.6163 -0.0197 56 FE2 4f1+ 0.0053 -0.0004 0.0396 0.0000 0.0004 -0.0092 0.8590 -0.4375 0.2535 0.0048 57 FE2 4f2+ -0.0001 -0.0009 0.0545 -0.0006 0.0008 0.0209 -0.5103 -0.7682 0.3733 0.0054 58 FE2 4f3+ -0.0019 0.0045 0.0006 0.0504 -0.0721 0.7002 -0.0094 0.3271 0.6204 -0.0175 59 H1 1s 0.5282 0.2974 -0.3951 -0.0529 0.1117 -0.0031 -0.0059 0.0038 -0.0068 -0.0035 60 H1 1s -0.1233 0.0473 -0.1120 0.0664 -0.3532 0.0202 -0.0339 0.0029 -0.0846 0.0052 61 H23 1s -0.6854 0.6071 0.4024 -0.1089 0.2381 -0.0070 0.0058 -0.0092 -0.0038 -0.0043 62 H23 1s 0.1820 0.0719 0.1265 0.1301 -0.7190 0.0400 0.0438 -0.1054 -0.1103 0.0297 63 O1 1s 0.2203 -0.2354 1.4373 0.2785 -0.9357 0.0014 0.0032 0.0684 -0.2116 -0.0054 64 O1 1s 0.2938 -0.2090 2.5610 0.4951 -1.8610 0.0025 0.0152 0.1042 -0.4134 -0.0126 65 O1 2px 0.1684 -0.0413 0.0860 0.0535 -0.1722 0.0011 -0.0132 0.0215 -0.0567 -0.0032 66 O1 2px -0.6790 -0.1907 -0.3454 -0.2087 0.9411 -0.0101 0.0378 -0.0531 0.2631 0.0103 67 O1 2px 0.1712 -0.2455 0.3486 -0.0498 0.4037 -0.0264 0.0239 0.0475 0.0535 -0.0129 68 O1 2pz -0.0872 0.0279 -0.0159 0.0563 0.0131 -0.0035 0.0106 0.0146 -0.0369 0.0016 69 O1 2pz 0.3069 -0.1181 0.0682 -0.4871 -0.1097 0.0366 -0.0197 -0.0760 0.1136 -0.0279 70 O1 2pz -0.0521 0.1477 -0.0095 0.7821 0.2142 -0.0142 0.0064 -0.0234 -0.0289 -0.0077 71 O1 3d0 0.4005 0.1557 -0.0355 -0.0511 0.1673 -0.0026 0.0021 0.0185 0.0030 0.0001 72 O1 3d1+ -0.4237 0.1012 -0.0555 0.2384 0.0448 -0.0156 0.0015 0.0320 -0.0405 0.0132 73 O1 3d2+ -0.3433 -0.3675 0.5214 0.0903 -0.2302 0.0022 0.0001 0.0108 -0.0352 0.0003 74 O23 1s -0.4305 -0.4001 -1.4279 0.5751 -1.8980 0.0106 0.0121 -0.2865 -0.2095 -0.0010 75 O23 1s -0.6118 -0.2896 -2.5323 1.0214 -3.7672 0.0205 0.0161 -0.5488 -0.4451 -0.0099 76 O23 2px 0.1135 0.0397 -0.0840 -0.0537 0.1715 -0.0019 0.0063 0.0397 0.0254 0.0010 77 O23 2px -0.4065 0.2014 0.2752 0.2097 -0.9377 0.0123 -0.0029 -0.1456 -0.1604 -0.0011 78 O23 2px 0.3712 0.2173 0.2409 0.0413 -0.4253 0.0233 0.0238 0.0230 -0.0899 0.0162 79 O23 2py 0.2201 0.0643 0.1430 -0.0951 0.2988 -0.0024 -0.0234 0.0666 0.0442 -0.0037 80 O23 2py -0.8525 0.3668 -0.5210 0.3703 -1.6302 0.0198 0.0698 -0.3111 -0.2464 0.0109 81 O23 2py 0.0558 0.3972 0.2886 0.0835 -0.7008 0.0399 0.0250 -0.0697 -0.0968 0.0279 82 O23 2pz 0.1044 0.0558 0.0166 0.1148 0.0274 -0.0051 -0.0085 -0.0511 -0.0338 0.0085 83 O23 2pz -0.3435 -0.2332 -0.0740 -0.9844 -0.2242 0.0673 0.0161 0.1691 0.0637 -0.0665 84 O23 2pz 0.0622 0.3144 0.0021 1.5848 0.4481 -0.0333 -0.0099 -0.0272 -0.0691 -0.0079 85 O23 3d2- 0.3951 -0.6460 -0.2176 0.1606 -0.4070 0.0046 -0.0025 -0.0313 -0.0356 0.0009 86 O23 3d1- -0.4466 -0.1753 -0.0589 -0.4202 -0.0795 0.0257 -0.0040 0.0571 0.0124 -0.0237 87 O23 3d0 -0.5381 0.3282 0.0347 -0.1030 0.3385 -0.0045 -0.0034 -0.0031 0.0265 -0.0008 88 O23 3d1+ -0.1906 -0.1018 -0.0199 -0.2400 -0.0440 0.0146 0.0078 0.0253 0.0111 -0.0151 89 O23 3d2+ -0.1780 0.3610 0.6784 -0.0949 0.2368 -0.0029 -0.0098 0.0406 0.0089 -0.0030 90 N12 1s 0.0046 -0.0011 0.0067 -0.0057 -0.0078 0.0312 0.0087 -0.0297 -0.0424 -0.0357 91 N12 2px 0.0309 0.0039 0.0077 -0.0062 0.0032 0.0036 0.0009 -0.0050 -0.0039 -0.0032 92 N12 2px 0.0157 -0.0754 0.2114 0.1236 0.0991 -0.0026 -0.0043 0.0175 0.0133 0.0002 93 N12 2py 0.0439 0.0065 0.0288 -0.0111 0.0055 0.0063 0.0009 -0.0029 -0.0096 -0.0073 94 N12 2py 0.0497 -0.1218 -0.0901 0.2196 0.1694 -0.0051 -0.0010 0.0246 0.0238 0.0076 95 N12 2pz 0.0365 -0.0109 0.0221 0.0063 0.0197 0.0038 0.0014 -0.0014 -0.0053 -0.0026 96 N12 2pz 0.0046 0.0886 -0.0767 0.1202 0.1637 -0.0135 -0.0017 0.0036 -0.0102 -0.0114 97 N3 1s -0.0024 -0.0002 -0.0062 -0.0027 -0.0038 0.0153 -0.0054 -0.0030 -0.0277 -0.0265 98 N3 2px 0.0466 -0.0045 0.0311 0.0046 -0.0054 -0.0026 0.0000 0.0025 0.0034 0.0030 99 N3 2px 0.0463 0.0712 0.0330 -0.1246 -0.0977 0.0023 -0.0001 0.0039 -0.0240 -0.0040 100 N3 2pz -0.0243 -0.0048 -0.0220 0.0012 0.0071 0.0029 -0.0013 -0.0021 -0.0036 -0.0034 101 N3 2pz 0.0116 0.0429 0.0770 0.0639 0.0876 -0.0074 0.0017 -0.0094 0.0005 -0.0043 102 N45 1s 0.0008 -0.0047 0.0060 0.0121 -0.0035 -0.0259 0.0006 0.0150 -0.0415 0.0795 103 N45 2px 0.0003 0.0003 0.0022 0.0079 0.0047 -0.0036 0.0025 0.0074 -0.0051 0.0060 104 N45 2px -0.0600 -0.1196 0.1890 -0.1309 0.0336 0.0013 -0.0013 0.0192 -0.0011 -0.0038 105 N45 2py -0.0008 -0.0005 0.0236 0.0136 0.0090 -0.0068 -0.0026 0.0051 -0.0054 0.0105 106 N45 2py 0.0429 -0.2033 -0.0772 -0.2326 0.0441 0.0111 0.0044 -0.0141 0.0257 -0.0060 107 N45 2pz 0.0012 0.0226 -0.0182 0.0061 -0.0114 0.0029 -0.0023 -0.0086 -0.0025 -0.0071 108 N45 2pz 0.0046 -0.0285 0.0675 0.1860 -0.1006 0.0124 0.0041 0.0267 -0.0274 0.0118 109 N6 1s 0.0004 -0.0015 -0.0063 0.0069 -0.0024 -0.0197 -0.0009 -0.0201 0.0003 0.0388 110 N6 2px -0.0051 0.0000 0.0214 -0.0073 -0.0044 0.0042 -0.0013 0.0091 -0.0035 -0.0060 111 N6 2px 0.0064 0.1129 0.0324 0.1280 -0.0311 -0.0051 0.0012 -0.0127 -0.0030 0.0028 112 N6 2pz -0.0039 0.0105 0.0194 0.0023 -0.0057 0.0017 0.0023 0.0036 -0.0053 -0.0035 113 N6 2pz -0.0144 -0.0118 -0.0722 0.0980 -0.0486 0.0058 -0.0029 -0.0330 0.0091 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2277 5.2809 5.2841 5.4504 5.5443 5.5744 5.6740 40.1175 40.1428 40.4608 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 0.0413 -0.0103 0.0078 -0.0166 0.0000 -0.0008 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0165 0.2130 -0.0531 0.0324 -0.0952 0.0004 -0.0047 -0.0001 -0.0011 -0.0004 3 FE1 1s 0.0222 -0.3216 0.0806 -0.0215 0.1753 -0.0022 0.0095 0.0012 0.0086 0.0009 4 FE1 1s -0.0327 0.5362 -0.1383 0.0144 -0.6160 0.0143 -0.0391 -0.0178 -0.1278 -0.0013 5 FE1 1s -0.0438 -0.2668 0.0807 -0.5162 1.2276 -0.0274 0.0924 -0.0803 -0.5792 -0.0103 6 FE1 1s -0.0067 -0.0201 0.0060 -0.0162 0.0337 -0.0006 0.0028 -0.0106 -0.0762 -0.0008 7 FE1 2px -0.0001 0.0004 0.0013 0.0000 0.0001 -0.0011 -0.0031 0.0499 -0.0073 1.2423 8 FE1 2px -0.0011 0.0034 0.0126 -0.0001 0.0013 -0.0105 -0.0305 0.0298 -0.0043 0.7950 9 FE1 2px 0.0076 -0.0013 -0.0056 0.0005 -0.0018 0.0232 0.0437 -0.0094 0.0014 -0.4204 10 FE1 2px 0.0120 -0.0677 -0.2693 -0.0144 -0.0013 -0.3079 -0.0334 -0.1206 0.0167 0.2391 11 FE1 2px -0.0004 -0.0039 -0.0102 -0.0086 -0.0157 -0.1548 0.1609 -0.0350 0.0049 0.0619 12 FE1 2pz 0.0001 0.0008 -0.0001 0.0031 0.0109 -0.0003 0.0007 0.0113 0.0858 0.0218 13 FE1 2pz 0.0009 0.0100 -0.0014 0.0283 0.1031 -0.0029 0.0072 0.0068 0.0522 0.0140 14 FE1 2pz -0.0030 0.0087 -0.0045 -0.0522 -0.1935 0.0053 -0.0131 -0.0035 -0.0266 -0.0075 15 FE1 2pz 0.0367 -0.3169 0.0883 0.0241 0.9237 -0.0172 0.0589 0.0306 0.2208 0.0062 16 FE1 2pz 0.0191 0.0552 -0.0186 0.0871 -0.2778 0.0064 -0.0207 0.0289 0.2081 0.0027 17 FE1 3d0 0.0014 -0.0033 0.0010 -0.0044 0.0213 -0.0002 0.0015 0.0001 0.0004 0.0001 18 FE1 3d0 -0.0058 0.0036 -0.0017 0.0414 -0.0900 -0.0002 -0.0058 -0.0032 -0.0232 -0.0003 19 FE1 3d0 -0.0152 0.1440 -0.0415 0.1144 -0.4366 0.0087 -0.0339 -0.0037 -0.0273 -0.0020 20 FE1 3d1+ 0.0034 -0.0055 -0.0232 -0.0004 0.0007 -0.0045 -0.0096 -0.0033 0.0005 -0.0012 21 FE1 3d1+ -0.0158 0.0306 0.1280 0.0019 -0.0065 0.0236 0.0866 0.0245 -0.0034 0.0131 22 FE1 3d1+ -0.0122 0.0292 0.0961 0.0124 0.0360 0.2957 -0.4364 0.0544 -0.0075 -0.0913 23 FE1 3d2+ 0.0011 0.0031 0.0135 0.0002 -0.0004 0.0057 0.0061 0.0004 -0.0001 0.0011 24 FE1 3d2+ 0.0005 -0.0186 -0.0779 -0.0008 0.0038 -0.0288 -0.0582 -0.0069 0.0010 -0.0093 25 FE1 3d2+ -0.0155 -0.0068 -0.0260 -0.0011 -0.0188 0.0950 0.3418 -0.0211 0.0030 0.0596 26 FE1 4f0 0.1141 0.6714 -0.1671 -0.1582 0.0187 0.0016 0.0095 0.0002 0.0018 0.0000 27 FE1 4f1+ 0.8619 -0.1125 -0.4639 -0.0006 0.0069 -0.0277 0.0033 -0.0017 0.0002 -0.0002 28 FE1 4f2+ 0.4774 0.2095 0.8448 -0.0013 -0.0080 0.0199 -0.0298 0.0014 -0.0002 0.0003 29 FE1 4f3+ -0.1211 0.6593 -0.1612 -0.0784 -0.0591 0.0030 -0.0024 0.0000 0.0002 0.0000 30 FE2 1s 0.0031 0.0323 -0.0079 -0.0108 0.0161 -0.0005 0.0012 -0.0004 -0.0030 0.0000 31 FE2 1s 0.0155 0.1655 -0.0404 -0.0674 0.0842 -0.0021 0.0063 0.0038 0.0270 0.0000 32 FE2 1s -0.0211 -0.2419 0.0590 0.1397 -0.1276 0.0009 -0.0094 -0.0074 -0.0529 -0.0001 33 FE2 1s 0.0469 0.3184 -0.0756 -0.4773 0.4174 0.0023 0.0286 0.0131 0.0945 0.0022 34 FE2 1s 0.0392 0.2027 -0.0648 0.5832 -1.1972 0.0244 -0.0899 0.0923 0.6653 0.0085 35 FE2 1s 0.0057 0.0043 -0.0020 0.0106 -0.0373 0.0017 -0.0031 0.0076 0.0553 0.0012 36 FE2 2px -0.0012 0.0007 0.0026 -0.0001 0.0001 -0.0022 -0.0020 1.2307 -0.1712 -0.0514 37 FE2 2px -0.0113 0.0065 0.0252 -0.0007 0.0006 -0.0219 -0.0200 0.7880 -0.1096 -0.0351 38 FE2 2px 0.0161 -0.0094 -0.0366 0.0007 -0.0015 0.0282 0.0362 -0.4164 0.0579 0.0249 39 FE2 2px 0.0207 0.0027 -0.0027 0.0070 0.0203 0.0932 -0.2805 0.2306 -0.0320 -0.1373 40 FE2 2px -0.0076 -0.0012 -0.0113 0.0086 0.0085 0.2153 -0.0754 0.0591 -0.0082 -0.0401 41 FE2 2pz 0.0001 0.0002 0.0000 -0.0102 0.0034 0.0004 0.0002 0.1711 1.2294 -0.0012 42 FE2 2pz 0.0008 0.0010 0.0000 -0.0984 0.0326 0.0040 0.0015 0.1100 0.7903 -0.0008 43 FE2 2pz -0.0025 -0.0225 0.0051 0.1882 -0.0644 -0.0074 -0.0032 -0.0593 -0.4264 0.0005 44 FE2 2pz 0.0363 0.1679 -0.0371 -0.7630 0.5283 0.0248 0.0327 0.0530 0.3813 0.0031 45 FE2 2pz 0.0138 0.0519 -0.0162 0.1543 -0.2570 0.0026 -0.0195 0.0254 0.1834 0.0033 46 FE2 3d0 -0.0025 -0.0139 0.0033 0.0172 -0.0153 -0.0006 -0.0011 -0.0006 -0.0042 0.0000 47 FE2 3d0 0.0095 0.0301 -0.0068 -0.0593 0.0855 0.0020 0.0057 0.0025 0.0184 0.0004 48 FE2 3d0 0.0062 0.0831 -0.0161 -0.2530 0.3554 -0.0102 0.0249 0.0161 0.1150 0.0002 49 FE2 3d1+ 0.0000 0.0017 0.0069 0.0005 -0.0004 0.0068 0.0071 0.0012 -0.0002 0.0032 50 FE2 3d1+ 0.0150 -0.0135 -0.0541 -0.0039 0.0029 -0.0704 -0.0516 -0.0132 0.0018 -0.0233 51 FE2 3d1+ 0.0035 0.0053 0.0053 0.0183 0.0157 0.5300 -0.0953 0.0885 -0.0122 -0.0624 52 FE2 3d2+ -0.0012 0.0009 0.0037 0.0005 -0.0004 0.0033 0.0070 0.0009 -0.0001 0.0003 53 FE2 3d2+ 0.0101 -0.0074 -0.0310 -0.0038 0.0027 -0.0418 -0.0461 -0.0085 0.0012 -0.0058 54 FE2 3d2+ 0.0022 0.0047 0.0212 0.0201 -0.0106 0.2652 0.2166 0.0564 -0.0079 -0.0234 55 FE2 4f0 0.0030 -0.0923 0.0250 0.0290 0.0555 -0.0091 0.0017 0.0002 0.0010 0.0000 56 FE2 4f1+ 0.0226 -0.0155 -0.0652 -0.0037 0.0026 0.0140 -0.0102 -0.0004 0.0001 -0.0017 57 FE2 4f2+ 0.0245 -0.0187 -0.0737 -0.0056 0.0026 0.0233 -0.0004 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0028 0.0851 -0.0219 -0.0547 -0.0034 0.0017 0.0000 0.0001 0.0006 0.0000 59 H1 1s -0.0056 -0.0044 0.0083 0.0055 0.0013 0.0266 0.0401 0.0153 0.0013 0.0140 60 H1 1s -0.0393 -0.0628 0.0713 0.1474 0.0679 0.0064 0.0211 0.0312 -0.0161 0.0306 61 H23 1s 0.0070 -0.0133 -0.0040 0.0062 0.0091 -0.0262 -0.0389 -0.0139 0.0087 -0.0142 62 H23 1s 0.0331 -0.1638 -0.0116 0.2946 0.1424 -0.0278 -0.0057 -0.0361 -0.0186 -0.0300 63 O1 1s -0.0118 -0.1395 0.2251 0.0806 0.0343 -0.0464 -0.0657 0.0007 -0.0013 0.0016 64 O1 1s -0.0139 -0.2927 0.4205 0.1882 0.0931 -0.1456 -0.2090 -0.0449 -0.0216 -0.0384 65 O1 2px -0.0168 -0.0337 0.0629 0.0354 0.0140 0.0119 0.0199 0.0182 0.0025 0.0167 66 O1 2px 0.0538 0.1902 -0.2566 -0.2028 -0.0878 -0.0604 -0.1059 -0.0555 0.0149 -0.0547 67 O1 2px 0.0234 0.0737 0.0021 -0.1532 -0.0606 -0.1276 -0.2055 -0.0430 0.0268 -0.0432 68 O1 2pz -0.0120 0.0139 -0.0275 -0.0010 -0.0015 -0.0109 0.0066 0.0013 0.0042 -0.0011 69 O1 2pz 0.0304 -0.0330 0.1107 -0.0316 0.0722 0.0620 -0.0317 0.0279 0.0018 -0.0265 70 O1 2pz -0.0040 0.0683 -0.0176 0.2066 -0.4227 0.0669 -0.0664 0.0930 0.0254 -0.0936 71 O1 3d0 0.0025 0.0133 0.0128 -0.0168 -0.0107 0.0103 0.0129 0.0031 0.0043 0.0025 72 O1 3d1+ -0.0053 0.0088 -0.0439 0.0102 -0.0202 -0.0011 -0.0020 0.0019 -0.0001 -0.0035 73 O1 3d2+ -0.0028 -0.0227 0.0384 0.0152 0.0055 0.0053 0.0087 0.0046 0.0006 0.0047 74 O23 1s 0.0162 -0.4122 -0.0882 0.1635 0.0617 0.0345 0.0679 -0.0012 -0.0023 -0.0017 75 O23 1s 0.0244 -0.8283 -0.1416 0.3877 0.1566 0.1175 0.2175 0.0335 -0.0603 0.0399 76 O23 2px 0.0053 0.0529 0.0155 -0.0349 -0.0155 -0.0032 -0.0111 0.0084 -0.0062 0.0086 77 O23 2px -0.0052 -0.2537 -0.0058 0.1987 0.0962 -0.0123 0.0100 -0.0365 -0.0021 -0.0335 78 O23 2px 0.0065 -0.0516 0.0931 0.1553 0.0693 0.0734 0.1349 -0.0593 -0.0126 -0.0498 79 O23 2py -0.0233 0.0909 0.0234 -0.0584 -0.0291 0.0208 0.0261 0.0137 -0.0106 0.0147 80 O23 2py 0.0690 -0.4589 -0.0849 0.3373 0.1733 -0.0932 -0.1073 -0.0465 -0.0059 -0.0435 81 O23 2py 0.0134 -0.1225 0.0124 0.2497 0.1432 -0.2112 -0.2943 -0.0253 -0.0325 -0.0197 82 O23 2pz 0.0097 0.0449 0.0133 -0.0006 -0.0020 0.0104 -0.0065 0.0005 0.0087 0.0013 83 O23 2pz -0.0125 -0.1389 -0.0674 -0.0720 0.1371 -0.0596 0.0435 -0.0256 0.0148 0.0267 84 O23 2pz 0.0034 0.1342 -0.0464 0.3902 -0.8547 -0.0438 -0.0272 -0.0774 0.0876 0.0952 85 O23 3d2- -0.0034 -0.0560 -0.0015 0.0256 0.0117 -0.0049 -0.0044 -0.0058 0.0029 -0.0063 86 O23 3d1- 0.0057 -0.0409 -0.0283 -0.0163 0.0361 0.0029 -0.0023 -0.0019 -0.0001 0.0005 87 O23 3d0 -0.0024 0.0156 -0.0203 -0.0348 -0.0185 -0.0075 -0.0149 -0.0012 0.0096 -0.0028 88 O23 3d1+ -0.0059 -0.0221 -0.0111 -0.0104 0.0203 -0.0068 0.0068 0.0070 -0.0012 -0.0081 89 O23 3d2+ -0.0115 0.0392 0.0288 -0.0144 -0.0069 0.0062 0.0080 -0.0020 -0.0009 -0.0013 90 N12 1s 0.0155 -0.1017 0.0360 -0.3689 -1.1909 -0.1323 0.7692 -0.0027 -0.0009 -0.0036 91 N12 2px 0.0025 -0.0045 0.0093 -0.0230 -0.0590 0.0007 0.0238 0.0022 0.0005 0.0028 92 N12 2px 0.0016 0.0258 0.0168 0.0370 0.0278 -0.0839 0.0407 -0.0106 0.0130 -0.0245 93 N12 2py -0.0013 -0.0099 0.0090 -0.0404 -0.1038 -0.0160 0.0652 -0.0006 0.0014 0.0058 94 N12 2py -0.0034 0.0338 -0.0292 0.0694 0.0585 0.0569 0.0042 0.0064 0.0191 0.0173 95 N12 2pz 0.0027 0.0015 0.0053 -0.0296 -0.0815 -0.0143 0.0458 0.0007 0.0015 0.0046 96 N12 2pz -0.0023 0.0059 -0.0314 0.0080 0.0300 -0.0247 0.0405 -0.0115 -0.0027 0.0167 97 N3 1s -0.0020 -0.0488 -0.0224 -0.1653 -0.5047 0.1849 -0.8882 0.0024 -0.0010 0.0031 98 N3 2px -0.0020 0.0052 0.0088 0.0126 0.0248 -0.0098 0.0363 0.0003 -0.0008 0.0062 99 N3 2px 0.0013 -0.0229 -0.0023 -0.0401 -0.0338 0.0110 0.0178 -0.0044 -0.0109 0.0024 100 N3 2pz -0.0017 -0.0037 -0.0076 -0.0204 -0.0570 0.0259 -0.0911 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0027 0.0156 0.0297 0.0037 0.0184 0.0234 -0.0356 0.0106 -0.0036 -0.0162 102 N45 1s -0.0020 -0.1776 0.0303 -1.0758 0.3820 0.8942 0.1911 -0.0009 0.0190 -0.0022 103 N45 2px -0.0005 -0.0124 0.0016 -0.0580 0.0152 0.0292 0.0101 0.0021 -0.0061 0.0018 104 N45 2px -0.0044 0.0276 0.0056 0.0562 0.0204 0.0674 -0.0579 -0.0269 -0.0054 -0.0107 105 N45 2py -0.0012 -0.0204 0.0070 -0.1004 0.0277 0.0807 0.0115 0.0041 -0.0106 -0.0012 106 N45 2py 0.0038 0.0431 -0.0028 0.1023 0.0202 -0.0422 0.0557 0.0147 -0.0181 0.0027 107 N45 2pz 0.0000 0.0117 -0.0041 0.0745 -0.0239 -0.0567 -0.0054 -0.0035 0.0067 -0.0001 108 N45 2pz -0.0021 0.0029 -0.0026 -0.0224 0.0102 -0.0478 0.0070 -0.0133 0.0195 0.0120 109 N6 1s -0.0197 -0.0862 0.0399 -0.5950 0.1871 -0.8256 -0.1653 0.0047 0.0087 0.0022 110 N6 2px 0.0019 0.0125 -0.0025 0.0624 -0.0151 0.0756 0.0131 0.0070 0.0048 -0.0001 111 N6 2px -0.0011 -0.0208 0.0171 -0.0516 -0.0160 0.0184 0.0146 0.0030 0.0088 -0.0025 112 N6 2pz 0.0019 0.0065 -0.0007 0.0413 -0.0111 0.0523 0.0040 0.0048 0.0025 0.0002 113 N6 2pz -0.0013 0.0031 0.0022 -0.0107 0.0072 0.0436 -0.0062 0.0171 0.0065 -0.0123 Orbital 111 112 113 Energy 40.5077 56.1731 56.5513 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3081 -1.6702 2 FE1 1s -0.0266 0.2835 -1.6329 3 FE1 1s 0.0509 -0.1451 0.9763 4 FE1 1s -0.0784 0.0213 -0.8273 5 FE1 1s -0.5474 0.1769 0.4955 6 FE1 1s -0.0427 -0.0079 -0.0195 7 FE1 2px -0.0217 0.0000 0.0000 8 FE1 2px -0.0139 0.0000 0.0000 9 FE1 2px 0.0073 0.0000 0.0000 10 FE1 2px -0.0042 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2410 -0.0035 0.0112 13 FE1 2pz 0.7971 -0.0055 0.0201 14 FE1 2pz -0.4289 0.0074 -0.0453 15 FE1 2pz 0.3502 0.1177 0.4029 16 FE1 2pz 0.1458 -0.0287 -0.0425 17 FE1 3d0 0.0040 0.0040 0.0087 18 FE1 3d0 -0.0144 -0.0350 -0.0420 19 FE1 3d0 -0.1202 -0.0550 -0.2261 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0016 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0011 0.0000 0.0000 26 FE1 4f0 0.0011 0.0036 -0.0002 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0029 30 FE2 1s 0.0010 1.6687 0.3175 31 FE2 1s -0.0015 1.6255 0.3269 32 FE2 1s -0.0038 -0.9619 -0.2183 33 FE2 1s 0.1241 0.7641 0.2864 34 FE2 1s 0.4477 -0.4028 -0.3395 35 FE2 1s 0.0669 0.0145 0.0146 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0025 0.0000 0.0000 40 FE2 2px 0.0007 0.0000 0.0000 41 FE2 2pz -0.0881 0.0120 0.0005 42 FE2 2pz -0.0595 0.0212 0.0016 43 FE2 2pz 0.0334 -0.0456 -0.0086 44 FE2 2pz 0.1732 0.3222 0.2555 45 FE2 2pz 0.1760 -0.0332 -0.0433 46 FE2 3d0 0.0002 -0.0068 -0.0071 47 FE2 3d0 0.0202 0.0273 0.0492 48 FE2 3d0 0.0236 0.1889 0.1342 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0012 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0013 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0028 0.0001 59 H1 1s -0.0043 -0.0016 0.0014 60 H1 1s 0.0115 -0.0613 0.0415 61 H23 1s -0.0078 -0.0032 0.0027 62 H23 1s 0.0244 -0.1226 0.0830 63 O1 1s -0.0006 -0.0341 0.0229 64 O1 1s 0.0289 -0.1005 0.0707 65 O1 2px -0.0067 -0.0087 0.0057 66 O1 2px -0.0036 0.0893 -0.0625 67 O1 2px -0.0217 0.0928 -0.0635 68 O1 2pz 0.0037 -0.0037 -0.0050 69 O1 2pz 0.0043 0.0452 0.0649 70 O1 2pz 0.0217 -0.1015 -0.1472 71 O1 3d0 -0.0055 0.0017 -0.0018 72 O1 3d1+ 0.0010 -0.0099 -0.0139 73 O1 3d2+ -0.0021 -0.0056 0.0037 74 O23 1s -0.0011 -0.0681 0.0459 75 O23 1s 0.0558 -0.2010 0.1415 76 O23 2px 0.0063 0.0087 -0.0057 77 O23 2px 0.0051 -0.0893 0.0625 78 O23 2px 0.0232 -0.0927 0.0637 79 O23 2py 0.0109 0.0151 -0.0099 80 O23 2py 0.0087 -0.1546 0.1082 81 O23 2py 0.0391 -0.1607 0.1100 82 O23 2pz 0.0074 -0.0074 -0.0099 83 O23 2pz 0.0073 0.0903 0.1298 84 O23 2pz 0.0384 -0.2033 -0.2947 85 O23 3d2- -0.0034 -0.0096 0.0064 86 O23 3d1- -0.0017 0.0172 0.0241 87 O23 3d0 -0.0110 0.0034 -0.0036 88 O23 3d1+ -0.0008 0.0099 0.0139 89 O23 3d2+ 0.0020 0.0056 -0.0037 90 N12 1s -0.0186 -0.0043 -0.0026 91 N12 2px 0.0057 0.0011 -0.0005 92 N12 2px 0.0063 0.0035 -0.0400 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0098 0.0061 -0.0693 95 N12 2pz 0.0060 0.0021 -0.0027 96 N12 2pz 0.0186 -0.0083 -0.0300 97 N3 1s -0.0094 -0.0022 -0.0013 98 N3 2px -0.0059 -0.0011 0.0005 99 N3 2px -0.0059 -0.0035 0.0400 100 N3 2pz 0.0031 0.0011 -0.0013 101 N3 2pz 0.0097 -0.0042 -0.0150 102 N45 1s -0.0009 0.0009 0.0053 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0080 0.0389 0.0117 105 N45 2py -0.0001 0.0015 -0.0016 106 N45 2py -0.0142 0.0674 0.0204 107 N45 2pz 0.0007 -0.0031 0.0011 108 N45 2pz -0.0057 -0.0245 -0.0182 109 N6 1s -0.0005 0.0005 0.0026 110 N6 2px 0.0001 -0.0009 0.0009 111 N6 2px 0.0082 -0.0389 -0.0117 112 N6 2pz 0.0004 -0.0016 0.0005 113 N6 2pz -0.0025 -0.0123 -0.0091 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2467 -2.9709 -1.5325 -0.9091 -0.8349 -0.7828 -0.7718 -0.7348 -0.7152 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0031 1 FE1 2py -0.0001 0.1108 -0.0046 0.0058 -0.0016 -0.0096 -0.0010 0.0056 -0.0004 0.0003 2 FE1 2py -0.0006 0.7330 -0.0318 0.0413 -0.0115 -0.0685 -0.0069 0.0395 -0.0027 0.0022 3 FE1 2py 0.0000 0.3970 -0.0112 0.0179 -0.0106 -0.0330 -0.0101 0.0481 -0.0036 -0.0031 4 FE1 2py -0.0040 0.0064 0.0162 -0.0074 0.0464 0.0822 -0.0416 -0.0045 0.0038 -0.0004 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0112 -0.0347 0.0657 0.1075 -0.2372 0.0165 0.0210 6 FE1 3d2- -0.0002 0.0005 -0.0087 0.0145 0.0061 -0.0227 0.0531 -0.0204 -0.0024 -0.8361 7 FE1 3d2- -0.0001 0.0007 -0.0062 0.0031 0.0044 -0.0068 0.0472 -0.0315 -0.0008 -0.2565 8 FE1 3d2- 0.0035 -0.0006 -0.0056 0.0307 0.0711 -0.0086 -0.0236 -0.0814 0.0097 0.0228 9 FE1 3d1- 0.0000 0.0002 -0.0130 0.0412 -0.0050 -0.0278 0.0234 -0.0491 0.0037 0.1377 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0189 -0.0050 -0.0117 0.0247 -0.0665 0.0051 0.0512 11 FE1 3d1- -0.0008 0.0001 0.0041 -0.0094 -0.0493 0.0144 0.1327 -0.2082 0.0105 0.0307 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0003 0.0009 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0047 0.0066 -0.0093 0.0082 -0.0020 0.0006 0.0002 0.0000 16 FE2 2py -0.7495 -0.0010 -0.0329 0.0477 -0.0672 0.0589 -0.0146 0.0047 0.0018 -0.0003 17 FE2 2py -0.3818 -0.0006 -0.0081 0.0112 -0.0469 0.0189 0.0038 0.0095 0.0001 -0.0040 18 FE2 2py 0.0036 0.0001 0.0319 -0.0657 0.0525 -0.1091 0.0764 -0.0602 -0.0113 0.0169 19 FE2 2py 0.0004 0.0000 -0.0012 0.0119 0.2586 -0.0532 -0.1120 0.0061 0.0039 0.0104 20 FE2 3d2- -0.0012 0.0002 -0.0138 0.0396 0.0667 0.0809 0.0048 0.0332 -0.0065 -0.1878 21 FE2 3d2- 0.0001 -0.0001 -0.0106 0.0224 0.0626 0.0453 -0.0028 0.0245 -0.0036 -0.0425 22 FE2 3d2- -0.0044 -0.0008 -0.0014 0.0193 0.0764 0.0382 0.0330 -0.0890 0.0001 0.0247 23 FE2 3d1- 0.0028 0.0001 0.0214 -0.0926 -0.0708 -0.0464 0.0636 0.0084 -0.0065 0.1538 24 FE2 3d1- 0.0016 0.0005 0.0164 -0.0529 -0.0802 -0.0183 0.0515 0.0064 -0.0043 0.0359 25 FE2 3d1- 0.0002 -0.0004 0.0067 -0.0463 -0.1810 0.0047 0.1465 -0.0597 -0.0144 -0.0041 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0002 0.0003 0.0002 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0009 0.0021 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0006 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1619 -0.3182 0.0245 0.0028 -0.0689 -0.0387 0.0076 -0.0155 30 H23 1s -0.0034 0.0008 -0.0174 -0.1355 -0.1328 -0.0147 -0.0435 0.1183 -0.0124 -0.0398 31 O1 2py -0.0005 0.0006 0.0039 -0.0706 0.1394 0.1344 0.4057 0.2309 0.3031 0.0477 32 O1 2py -0.0009 0.0012 0.0010 -0.0534 0.1034 0.1113 0.3325 0.2051 0.2560 0.0466 33 O1 2py -0.0006 -0.0003 0.0007 -0.0160 -0.1109 0.0088 0.0623 0.1780 0.0636 -0.0163 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0001 0.0004 0.0020 0.0016 0.0035 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0004 -0.0016 -0.0019 -0.0016 -0.0013 36 O23 1s -0.0039 0.0057 0.6239 -0.0938 -0.0241 0.0127 -0.0538 0.0076 0.0058 -0.0464 37 O23 1s 0.0090 -0.0070 -0.7402 0.1481 -0.0615 -0.0286 0.1303 0.1245 -0.0294 0.0808 38 O23 2px 0.0029 -0.0031 0.0215 0.3991 -0.1279 -0.1161 -0.2004 -0.0738 0.6515 -0.0176 39 O23 2px 0.0009 -0.0026 0.0035 0.3280 -0.1218 -0.1000 -0.1599 -0.0487 0.5431 -0.0137 40 O23 2px 0.0001 -0.0002 0.0105 0.0650 -0.0166 -0.0129 -0.0369 -0.0434 0.1479 0.0097 41 O23 2py 0.0038 -0.0042 0.0461 0.5585 0.0355 0.0531 0.2908 0.1119 -0.3943 0.0658 42 O23 2py 0.0003 -0.0021 0.0118 0.4668 -0.0277 0.0391 0.2418 0.1394 -0.3376 0.0711 43 O23 2py -0.0044 -0.0010 0.0215 0.0849 -0.2241 -0.0112 0.0294 0.2366 -0.1105 -0.0141 44 O23 2pz -0.0045 -0.0049 0.0061 -0.0501 -0.0235 -0.7368 0.2967 -0.0832 -0.0104 0.0279 45 O23 2pz -0.0061 -0.0047 0.0079 -0.0313 0.0220 -0.6170 0.2035 -0.0323 -0.0070 0.0331 46 O23 2pz -0.0077 0.0012 0.0028 -0.0183 -0.1979 -0.0227 0.2591 -0.2011 0.0021 0.0218 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0163 0.0006 0.0006 -0.0017 -0.0006 -0.0043 -0.0005 48 O23 3d1- -0.0015 -0.0017 0.0012 -0.0034 0.0044 -0.0016 -0.0048 0.0027 0.0022 -0.0016 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0022 0.0053 0.0029 0.0045 -0.0009 -0.0009 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0022 0.0038 -0.0016 -0.0008 0.0030 -0.0037 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0005 -0.0001 0.0022 0.0008 -0.0062 0.0019 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0057 0.0282 0.0484 -0.1279 0.0092 0.0065 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0045 -0.0173 -0.0739 -0.1191 0.3217 -0.0211 -0.0274 54 N12 2px -0.0014 -0.0011 0.0030 -0.0119 -0.0287 -0.0682 -0.1134 0.3247 -0.0277 -0.0335 55 N12 2py 0.0000 -0.0024 0.0004 -0.0079 -0.0296 -0.1207 -0.2075 0.5486 -0.0406 -0.0366 56 N12 2py -0.0004 -0.0036 -0.0039 -0.0035 -0.0355 -0.1607 -0.2604 0.6883 -0.0476 -0.0723 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0054 -0.0265 -0.1061 -0.1748 0.4552 -0.0322 -0.0265 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0003 -0.0092 -0.1066 -0.2207 0.5415 -0.0376 -0.0594 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0034 -0.0004 -0.0035 0.0016 0.0053 60 N3 2py 0.0007 -0.0009 -0.0047 0.0086 0.0090 -0.0229 -0.0312 0.0628 -0.0059 -0.0073 61 N45 1s -0.0020 0.0000 -0.0008 0.0152 0.1302 -0.0156 -0.0412 -0.0108 0.0035 0.0050 62 N45 2px 0.0013 0.0000 0.0004 -0.0360 -0.3257 0.0447 0.0994 0.0300 -0.0059 -0.0167 63 N45 2px 0.0034 0.0004 0.0011 -0.0341 -0.3252 0.0265 0.0800 0.0469 -0.0048 -0.0245 64 N45 2py 0.0021 0.0000 0.0014 -0.0628 -0.5586 0.0674 0.1712 0.0483 -0.0162 -0.0276 65 N45 2py 0.0054 -0.0002 -0.0044 -0.0681 -0.7158 0.0990 0.2146 0.0610 -0.0207 -0.0445 66 N45 2pz -0.0020 0.0000 -0.0006 0.0492 0.4589 -0.0586 -0.1331 -0.0382 0.0110 0.0237 67 N45 2pz -0.0010 0.0001 -0.0042 0.0626 0.4928 -0.0575 -0.2013 -0.0242 0.0208 0.0293 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0036 -0.0051 -0.0006 -0.0015 0.0018 0.0007 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0031 -0.0656 0.0258 0.0348 -0.0097 -0.0021 -0.0008 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1614 -0.1323 -0.0815 -0.0545 -0.0272 -0.0192 -0.0157 Occ. No. 1.0527 0.9945 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0003 0.0016 0.0000 -0.0019 0.0017 -0.0024 -0.0004 0.0012 0.0004 0.0006 2 FE1 2py -0.0017 0.0115 -0.0002 -0.0140 0.0125 -0.0176 -0.0027 0.0089 0.0028 0.0047 3 FE1 2py -0.0032 -0.0050 -0.0019 0.0076 0.0004 -0.0153 0.0026 0.0121 0.0056 -0.0019 4 FE1 2py -0.0051 -0.0330 0.0398 -0.2793 0.0623 0.5119 0.1780 -0.2436 -0.0889 0.1477 5 FE1 2py 0.0093 0.0543 -0.0059 0.2394 -2.2921 -0.2799 -1.1661 -0.3030 -0.1362 0.4243 6 FE1 3d2- 0.0058 -0.2011 0.1988 0.0138 0.0016 0.0159 0.0174 0.0060 -0.0055 -0.0504 7 FE1 3d2- 0.0052 -0.0522 0.0564 0.0143 -0.0113 -0.0231 -0.0141 -0.0110 -0.0072 -0.0314 8 FE1 3d2- 0.0107 0.0404 0.0393 -0.0785 0.2727 0.4677 0.3483 0.4512 0.1238 -0.0165 9 FE1 3d1- -0.2901 -0.8122 -0.1360 0.0055 0.0223 0.0220 0.0274 0.0027 0.0055 0.0468 10 FE1 3d1- -0.0951 -0.2538 -0.0463 0.0172 -0.0009 -0.0104 0.0014 0.0020 0.0053 0.0331 11 FE1 3d1- 0.0274 0.1000 -0.0484 0.0550 0.3164 -0.2337 0.0385 -0.0962 -0.0367 -0.1112 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0003 -0.0001 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0005 0.0001 0.0017 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0001 -0.0004 15 FE2 2py -0.0003 0.0000 0.0024 -0.0035 -0.0004 -0.0020 -0.0017 0.0036 0.0016 0.0035 16 FE2 2py -0.0025 0.0003 0.0176 -0.0257 -0.0032 -0.0144 -0.0127 0.0268 0.0117 0.0256 17 FE2 2py 0.0011 -0.0002 -0.0076 0.0075 -0.0102 -0.0033 -0.0035 -0.0005 0.0047 0.0199 18 FE2 2py 0.0145 0.0328 -0.0475 -0.2474 0.2334 0.3684 0.3191 0.0143 -0.0508 -0.3559 19 FE2 2py -0.0017 -0.0149 0.0626 1.5720 1.4534 -1.0527 0.0478 1.5975 0.3731 -0.4753 20 FE2 3d2- -0.6901 0.2918 -0.4749 0.0074 -0.0004 0.0481 -0.0304 -0.0204 -0.0033 0.0098 21 FE2 3d2- -0.1643 0.0612 -0.0964 0.0115 0.0168 -0.0091 -0.0056 -0.0047 0.0027 -0.0089 22 FE2 3d2- 0.0194 0.0254 0.0372 -0.0967 -0.2926 0.2398 0.0323 0.1381 -0.0368 0.1866 23 FE2 3d1- -0.5066 0.0828 0.7341 0.0216 0.0247 -0.0061 -0.0337 -0.0204 -0.0070 -0.0076 24 FE2 3d1- -0.1204 0.0203 0.1548 -0.0226 0.0094 0.0443 -0.0065 -0.0145 -0.0017 0.0029 25 FE2 3d1- 0.0280 0.0442 -0.1192 0.2594 0.1576 -0.1677 0.0522 0.2811 0.0036 -0.0527 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 -0.0001 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0004 0.0006 0.0010 -0.0009 -0.0022 -0.0010 -0.0009 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0004 0.0016 0.0005 0.0008 29 H23 1s -0.0021 -0.0344 -0.0445 0.0008 0.0088 -0.0548 -0.0739 -0.0234 -0.0129 -0.0437 30 H23 1s -0.0095 -0.0601 -0.0779 -0.2521 0.0304 0.6962 0.5604 -0.2420 -0.0229 0.1392 31 O1 2py 0.0492 -0.0364 -0.0139 -0.0477 0.0309 0.0701 -0.0257 0.0871 -0.0341 -0.0274 32 O1 2py 0.0449 -0.0393 -0.0156 -0.0066 0.0243 0.0950 -0.0240 0.1612 -0.0611 -0.0500 33 O1 2py -0.0056 -0.0389 -0.0440 -0.3117 0.1429 -0.2561 0.1018 -1.0795 0.2150 0.1355 34 O1 3d2- 0.0003 -0.0007 -0.0002 -0.0014 0.0006 -0.0028 -0.0020 -0.0014 0.0019 0.0014 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0002 -0.0015 0.0013 -0.0040 0.0002 -0.0018 0.0058 36 O23 1s -0.0148 -0.0588 -0.0714 -0.0520 0.0282 -0.0797 -0.0785 0.0286 0.0029 -0.0086 37 O23 1s 0.0337 0.0978 0.0936 0.3506 -0.1532 0.0085 0.0762 -0.0287 -0.0288 -0.0128 38 O23 2px -0.0421 0.0674 0.0666 0.0082 -0.0024 -0.1354 -0.0545 -0.0707 -0.0928 -0.0225 39 O23 2px -0.0350 0.0793 0.0672 -0.0769 0.0253 -0.1113 -0.0597 -0.1315 -0.1882 -0.0392 40 O23 2px 0.0091 0.0368 0.0293 -0.2936 -0.0052 1.6241 1.1699 0.3032 0.6646 0.3437 41 O23 2py 0.0307 0.0421 0.0872 -0.0931 0.0622 -0.1021 -0.1671 -0.0286 0.0199 -0.0996 42 O23 2py 0.0340 0.0564 0.0856 -0.1696 0.0956 -0.0343 -0.2039 -0.0840 0.0280 -0.1709 43 O23 2py 0.0035 -0.0133 -0.0411 -1.0400 0.2851 2.5073 2.4819 -0.7995 -0.3294 0.8367 44 O23 2pz -0.0145 0.1104 -0.1559 -0.0678 -0.0856 -0.0177 -0.0170 0.1019 0.0333 -0.0224 45 O23 2pz -0.0129 0.1106 -0.1375 -0.0932 -0.0977 -0.0009 -0.0308 0.1301 0.0547 -0.0297 46 O23 2pz 0.0227 0.1002 -0.0979 -0.0538 -1.0333 -0.0131 -0.4382 -1.0211 -0.3870 0.8960 47 O23 3d2- -0.0001 -0.0033 -0.0033 0.0038 -0.0021 0.0021 0.0033 -0.0036 -0.0022 0.0014 48 O23 3d1- -0.0015 -0.0045 0.0034 -0.0006 -0.0028 0.0012 -0.0003 0.0015 0.0033 -0.0006 49 O23 3d0 0.0001 0.0019 0.0037 -0.0069 0.0026 -0.0038 0.0005 0.0037 0.0014 0.0048 50 O23 3d1+ -0.0012 -0.0028 0.0014 -0.0002 0.0001 -0.0013 0.0045 0.0021 -0.0044 -0.0047 51 O23 3d2+ 0.0003 0.0012 0.0018 -0.0038 0.0019 -0.0041 -0.0038 0.0025 -0.0023 0.0007 52 N12 1s 0.0036 0.0192 -0.0011 -0.0111 0.0134 -0.0067 0.0032 0.0000 0.0000 0.0092 53 N12 2px -0.0108 -0.0542 0.0037 -0.0018 0.0422 -0.0226 0.0196 -0.0597 0.0244 0.1933 54 N12 2px -0.0218 -0.0897 -0.0100 0.0035 0.1309 -0.1713 -0.0203 -0.2733 0.0053 0.5991 55 N12 2py -0.0214 -0.0991 0.0041 0.0204 -0.0063 0.0362 0.0315 -0.0074 -0.0035 -0.0232 56 N12 2py -0.0452 -0.1860 0.0061 -0.0478 0.2058 0.1680 0.1463 -0.0920 -0.0057 -0.0334 57 N12 2pz -0.0195 -0.0826 0.0013 -0.0052 0.0252 0.0410 0.0249 0.0598 -0.0129 -0.1801 58 N12 2pz -0.0369 -0.1532 0.0179 -0.0789 0.1685 0.2065 0.1231 0.1607 -0.0201 -0.5298 59 N3 2py -0.0013 -0.0025 -0.0011 0.0105 -0.0351 0.0305 -0.0033 0.0283 -0.0028 -0.1338 60 N3 2py -0.0037 -0.0147 0.0112 -0.0275 0.0066 0.2150 0.0922 0.1545 -0.0124 -0.3859 61 N45 1s -0.0031 -0.0028 0.0283 -0.0259 -0.0051 -0.0043 0.0037 0.0136 0.0067 0.0078 62 N45 2px 0.0038 0.0077 -0.0789 -0.0478 -0.0476 -0.0816 0.1484 -0.0474 0.2975 -0.0651 63 N45 2px 0.0045 0.0009 -0.0959 -0.1649 -0.0854 -0.2755 0.4896 -0.1686 0.9362 -0.2910 64 N45 2py 0.0135 0.0134 -0.1379 0.0399 -0.0025 0.0584 0.0734 -0.2269 -0.2414 -0.0684 65 N45 2py 0.0167 0.0236 -0.2124 -0.1059 -0.0588 0.1969 0.3158 -0.7361 -0.7637 -0.3070 66 N45 2pz -0.0131 -0.0095 0.1103 0.0050 -0.0128 -0.1329 0.2141 -0.1203 -0.0349 -0.1250 67 N45 2pz -0.0162 -0.0290 0.1723 0.0286 0.0335 -0.2684 0.6363 -0.3727 -0.0742 -0.3951 68 N6 2py 0.0034 -0.0001 -0.0003 0.0618 0.0451 0.1230 -0.1030 -0.1766 0.1263 -0.0564 69 N6 2py 0.0041 0.0107 -0.0212 0.0923 0.0636 0.4252 -0.2907 -0.5289 0.3882 -0.1574 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0074 0.0280 0.0356 0.0727 0.0799 0.1102 0.1451 0.1932 0.2294 0.2513 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0011 -0.0013 0.0040 -0.0018 -0.0021 -0.0152 -0.0087 0.0036 0.0015 2 FE1 2py 0.0243 0.0080 -0.0092 0.0287 -0.0129 -0.0152 -0.1102 -0.0637 0.0262 0.0112 3 FE1 2py -0.0140 0.0003 -0.0129 0.0361 -0.0227 -0.0056 -0.0902 -0.0518 0.0486 0.0219 4 FE1 2py 0.2724 -0.0150 0.4234 -0.7745 0.4239 0.2666 1.3615 0.5878 -0.7734 -0.4891 5 FE1 2py 1.6995 0.3756 0.1498 -0.3363 0.6786 -0.7862 -0.5144 -0.2461 0.5993 0.1654 6 FE1 3d2- -0.0145 -0.0124 0.0322 -0.0073 0.0017 0.0006 -0.0326 -0.0297 0.0299 -0.0893 7 FE1 3d2- -0.0192 -0.0122 0.0587 -0.0077 0.0068 -0.0195 0.0077 0.0256 0.0615 -0.1266 8 FE1 3d2- 0.0949 0.0741 -0.9664 0.2596 -0.2877 0.3012 0.4029 -0.0825 -0.5969 2.7264 9 FE1 3d1- 0.0196 0.0079 -0.0023 0.0017 0.0027 -0.0131 -0.0460 -0.0020 0.0269 0.0828 10 FE1 3d1- 0.0120 0.0096 -0.0312 0.0162 -0.0056 -0.0132 0.0434 0.0371 -0.0065 0.1000 11 FE1 3d1- -0.3114 -0.1074 0.7029 -0.1392 0.1727 -0.0555 -0.0810 0.3797 0.5835 -1.9460 12 FE1 4f3- 0.0006 -0.0016 0.0004 -0.0001 0.0016 0.0001 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0013 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0011 0.0000 0.0010 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0006 15 FE2 2py 0.0046 0.0002 -0.0056 -0.0063 -0.0046 0.0171 -0.0059 0.0011 0.0008 -0.0067 16 FE2 2py 0.0338 0.0018 -0.0412 -0.0466 -0.0338 0.1261 -0.0433 0.0079 0.0059 -0.0499 17 FE2 2py 0.0278 -0.0012 -0.0117 -0.0284 -0.0286 0.0750 -0.0333 0.0167 0.0237 -0.0292 18 FE2 2py -0.7050 -0.0228 0.1366 0.8673 0.3049 -1.5709 0.5247 -0.3990 -0.5249 0.5306 19 FE2 2py -0.1679 -0.0441 -1.4510 0.1629 -0.3567 0.4112 0.4287 0.6105 -0.0278 0.1953 20 FE2 3d2- -0.0166 -0.0055 -0.0201 0.0065 -0.0342 0.0381 0.0312 -0.0740 0.0375 0.0032 21 FE2 3d2- -0.0323 -0.0096 -0.0204 0.0283 -0.0396 0.0065 0.0562 -0.0426 0.0504 0.0373 22 FE2 3d2- 0.7068 0.1930 0.6475 -0.5233 1.0286 -0.7485 -1.2044 1.8793 -0.7949 -0.9110 23 FE2 3d1- -0.0152 -0.0006 0.0135 0.0126 0.0061 -0.0294 0.0260 -0.0766 -0.0055 0.0146 24 FE2 3d1- -0.0063 -0.0058 -0.0294 0.0014 -0.0447 0.0634 -0.0018 -0.0627 0.0250 -0.0131 25 FE2 3d1- 0.3079 0.1152 0.2477 -0.4211 0.7820 -0.3962 -0.5340 1.3921 -0.8643 -0.7170 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0003 0.0010 -0.0017 0.0010 -0.0006 -0.0020 0.0015 28 FE2 4f1- -0.0001 -0.0002 -0.0008 0.0007 -0.0015 0.0012 -0.0007 0.0018 0.0023 0.0012 29 H23 1s 0.0085 0.0066 -0.0449 -0.0340 0.0323 0.0138 -0.0019 -0.1578 -0.2292 -0.0983 30 H23 1s -0.2067 0.0154 0.0598 -0.0982 0.1347 0.2341 -0.0764 -2.1068 -3.3822 -1.0009 31 O1 2py 0.0618 0.0594 -0.0735 0.0195 0.0441 0.0295 0.0026 -0.0962 0.1004 -0.0923 32 O1 2py 0.0926 0.1273 -0.1827 0.0850 0.1128 0.0685 0.0576 -0.2236 0.2786 -0.2305 33 O1 2py -1.0741 -0.9451 1.0969 -0.3393 -1.7288 0.3110 -0.1422 -0.8116 0.2103 -0.7465 34 O1 3d2- 0.0000 -0.0035 0.0011 -0.0023 -0.0095 0.0054 -0.0077 -0.0105 0.0055 -0.0084 35 O1 3d1- -0.0022 -0.0035 -0.0034 -0.0013 -0.0009 0.0062 0.0064 -0.0012 -0.0003 0.0071 36 O23 1s 0.0634 0.0160 -0.0494 -0.0140 -0.0015 0.0379 -0.0645 -0.0787 -0.0296 -0.0437 37 O23 1s -0.1506 -0.0338 0.2619 0.0700 0.1638 -0.4689 0.7241 0.6592 0.3940 0.3097 38 O23 2px -0.0801 0.0945 0.0403 0.0597 0.1164 0.0324 0.0274 -0.0024 -0.2555 0.0513 39 O23 2px -0.1443 0.2358 0.1415 0.1556 0.3850 0.1030 0.0484 -0.0505 -0.8010 0.1312 40 O23 2px 0.7106 -0.9441 -0.4253 -1.4457 -0.9426 -1.4632 -0.1901 0.1170 -2.0767 0.3482 41 O23 2py 0.0512 -0.0344 -0.1005 -0.0734 0.0259 -0.0693 0.0385 -0.1774 -0.2781 -0.0835 42 O23 2py 0.0896 -0.0805 -0.1765 -0.2211 0.0843 -0.1992 0.1715 -0.4894 -0.9071 -0.2239 43 O23 2py -1.6630 0.2743 1.7298 1.0720 0.1928 1.4402 -0.4299 -1.7543 -2.5926 -1.0040 44 O23 2pz -0.1124 -0.0205 -0.1306 0.0434 -0.0772 0.0840 0.0138 0.1555 -0.0621 -0.1393 45 O23 2pz -0.1554 -0.0316 -0.3133 0.1578 -0.2367 0.1740 0.0419 0.3603 -0.1546 -0.3323 46 O23 2pz 2.1342 0.2279 3.2245 -3.3447 2.5373 0.1386 -0.7348 0.5987 0.4706 -2.1782 47 O23 3d2- -0.0045 0.0024 0.0022 0.0019 0.0035 0.0076 -0.0025 -0.0119 -0.0194 -0.0062 48 O23 3d1- -0.0057 0.0031 -0.0050 0.0102 -0.0057 -0.0075 -0.0042 0.0034 -0.0014 0.0003 49 O23 3d0 0.0067 0.0019 0.0000 0.0001 -0.0005 0.0034 -0.0132 0.0148 -0.0001 0.0170 50 O23 3d1+ 0.0005 -0.0064 -0.0003 0.0095 0.0000 -0.0108 -0.0099 0.0035 -0.0008 -0.0076 51 O23 3d2+ 0.0007 0.0055 0.0006 0.0077 0.0017 0.0121 -0.0066 -0.0066 0.0197 -0.0066 52 N12 1s 0.0211 0.0070 -0.0036 0.0021 0.0090 -0.0271 -0.0848 -0.0396 0.0084 0.0135 53 N12 2px 0.0151 -0.2214 -0.0760 0.1422 0.1601 0.0052 0.0253 0.0039 -0.0089 -0.0951 54 N12 2px 0.0065 -0.7091 0.0211 0.4919 0.7165 -0.0088 0.4588 0.3262 0.1059 -1.4214 55 N12 2py -0.2541 0.1087 -0.0732 -0.2272 0.0302 -0.0273 -0.0386 0.0176 0.0018 0.0036 56 N12 2py -0.7771 0.3328 -0.1117 -0.9819 0.1393 -0.0247 0.4624 0.4109 -0.0240 -0.1280 57 N12 2pz 0.1022 -0.0262 0.1484 0.1313 -0.1491 0.0915 0.0205 -0.0123 -0.1074 0.0563 58 N12 2pz 0.2727 -0.0867 0.2598 0.6059 -0.7641 0.5687 0.8686 0.1447 -0.6633 0.8212 59 N3 2py -0.0730 -0.1761 -0.0044 -0.0377 0.1352 0.0949 -0.0419 -0.0039 0.0210 0.0835 60 N3 2py -0.1942 -0.5315 -0.1766 -0.1175 0.4870 0.4753 -0.1644 -0.1138 -0.0497 1.1700 61 N45 1s 0.0152 0.0019 -0.0492 -0.0253 -0.0181 0.0745 -0.0017 0.0240 -0.0155 -0.0119 62 N45 2px 0.0115 0.0782 0.0225 0.0308 0.1071 0.0310 0.0792 -0.0939 0.0242 0.0239 63 N45 2px -0.2167 0.2657 -0.0018 0.4145 0.2283 -0.0186 0.7755 -1.1103 0.4289 0.5238 64 N45 2py 0.0432 -0.0275 -0.0729 0.0036 -0.0421 -0.0681 -0.0178 0.0145 -0.0045 0.0185 65 N45 2py -0.0103 -0.1301 -0.1861 0.2513 -0.1163 -0.7567 0.0391 -0.0114 0.0419 0.2519 66 N45 2pz 0.0913 0.0219 -0.1964 0.0077 -0.0068 -0.0022 0.0380 0.0181 0.0809 0.0216 67 N45 2pz 0.3145 0.0397 -1.2606 0.0571 -0.5373 0.7291 0.3236 -0.3445 0.4611 0.2693 68 N6 2py 0.0152 0.0568 -0.0345 0.0713 0.0336 0.0189 -0.0692 0.0796 -0.0021 -0.0159 69 N6 2py 0.1631 0.2698 -0.0157 0.1971 0.3515 -0.0275 -0.6225 0.9209 -0.2865 -0.3400 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2731 0.3531 0.7178 0.7877 0.8602 0.9961 1.1068 1.2002 1.2147 1.2297 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0014 -0.0183 0.0049 0.0167 0.0097 -0.0018 0.0024 0.0053 0.0044 -0.0012 2 FE1 2py -0.0104 -0.1338 0.0367 0.1251 0.0728 -0.0135 0.0180 0.0399 0.0336 -0.0090 3 FE1 2py 0.0048 -0.1396 -0.0169 -0.0726 -0.0249 0.0095 -0.0077 -0.0198 -0.0289 0.0079 4 FE1 2py -0.9160 2.2842 0.3414 0.2652 -0.1533 -0.1721 0.1556 -0.3716 0.1879 -0.0378 5 FE1 2py 0.3051 1.2040 -0.3759 -0.5311 -0.3097 0.2227 -0.0457 0.3639 -0.2508 0.0568 6 FE1 3d2- 0.0424 0.0124 -0.0515 -0.0093 -0.0789 0.4552 0.2107 -0.1099 0.0916 -0.0255 7 FE1 3d2- 0.0381 0.0188 0.1170 0.1710 0.2325 -0.9692 -0.4767 0.2072 -0.1838 0.0510 8 FE1 3d2- -1.0018 -0.8102 0.2264 -0.1987 -0.4077 1.2199 0.5632 0.1007 -0.2295 0.0849 9 FE1 3d1- 0.0336 0.0103 -0.0341 -0.1959 0.0467 -0.2801 -0.0463 -0.2092 0.1663 -0.0531 10 FE1 3d1- 0.0185 0.0495 0.1159 0.5832 0.0099 0.5510 0.0687 0.4243 -0.3761 0.1180 11 FE1 3d1- 0.1882 -2.2565 -0.4418 -0.7772 -0.1956 -0.7191 -0.2116 0.0186 0.2543 -0.1036 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0003 13 FE1 4f2- -0.0017 -0.0039 -0.0008 -0.0008 -0.0015 0.0015 -0.0009 0.0001 -0.0022 0.0006 14 FE1 4f1- 0.0000 -0.0029 0.0006 -0.0026 0.0013 -0.0003 0.0015 0.0015 -0.0013 0.0003 15 FE2 2py -0.0139 0.0132 -0.0190 0.0047 0.0065 -0.0061 0.0030 0.0063 0.0030 -0.0006 16 FE2 2py -0.1033 0.0982 -0.1440 0.0354 0.0494 -0.0467 0.0234 0.0487 0.0234 -0.0047 17 FE2 2py -0.0630 0.0694 0.0951 -0.0242 -0.0358 0.0249 -0.0417 -0.0515 -0.0096 0.0027 18 FE2 2py 0.6906 -2.0902 -0.4040 -0.1920 0.0802 0.1259 0.5109 -0.0652 0.0960 -0.0285 19 FE2 2py 1.0414 -0.7830 0.6613 0.1088 -0.3426 0.1371 -0.2686 0.0021 -0.3322 0.0524 20 FE2 3d2- 0.0420 0.0195 0.0255 0.1387 -0.4168 -0.2026 0.2503 0.0973 0.0255 -0.0124 21 FE2 3d2- 0.0132 -0.0156 -0.2034 -0.2634 1.0226 0.4594 -0.6033 -0.2516 -0.0436 0.0288 22 FE2 3d2- -1.1816 0.0045 0.1220 0.0780 -1.5075 -0.3491 0.2039 0.5004 0.5492 -0.1655 23 FE2 3d1- -0.0315 -0.0194 -0.1940 0.1315 -0.2539 0.0587 -0.3885 -0.1404 0.1294 -0.0292 24 FE2 3d1- -0.0362 0.0562 0.6352 -0.3487 0.5123 -0.1044 0.9434 0.3459 -0.3395 0.0766 25 FE2 3d1- 1.3214 -1.8658 -0.9742 0.2323 -0.6780 -0.2342 -0.2232 0.1520 0.6223 -0.1800 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0004 0.0013 0.0042 27 FE2 4f2- 0.0035 -0.0018 -0.0016 -0.0006 0.0018 -0.0012 0.0030 0.0019 0.0027 -0.0009 28 FE2 4f1- -0.0020 0.0024 0.0020 -0.0015 -0.0002 -0.0016 -0.0029 -0.0017 0.0016 -0.0007 29 H23 1s -0.0201 -0.0036 -0.1364 0.2546 0.0905 0.0646 -0.5682 1.1218 -0.6730 0.1184 30 H23 1s -1.0534 -0.3920 0.1582 -0.3373 0.3214 -0.4570 1.5569 -2.3837 1.6046 -0.3179 31 O1 2py -0.0214 -0.0055 -0.0826 0.1717 -0.0837 0.1020 0.0380 0.0054 -0.0466 -0.0371 32 O1 2py 0.0049 -0.0110 0.0824 -0.1799 0.0525 -0.0918 -0.0789 -0.0402 0.0068 0.0745 33 O1 2py 0.0968 -0.0139 -0.2051 0.1749 0.9468 -0.4550 -0.1225 -0.2900 0.1223 -0.2119 34 O1 3d2- -0.0110 -0.0066 -0.0131 0.0316 -0.0474 0.0411 0.0025 0.0030 0.0094 -0.0051 35 O1 3d1- -0.0031 0.0088 -0.0215 -0.0057 -0.0281 -0.0480 -0.0145 0.0012 0.0008 -0.0178 36 O23 1s -0.1097 -0.0572 -0.0187 0.0251 0.0063 0.0322 -0.2302 0.0957 -0.1002 0.0242 37 O23 1s 1.7554 0.7593 -0.2592 0.3426 0.1907 -0.0363 -0.0877 0.2737 -0.2166 0.0267 38 O23 2px -0.0084 -0.0053 0.1154 -0.2059 0.1008 -0.1354 -0.0137 0.1037 -0.1287 -0.0812 39 O23 2px -0.0208 0.0516 -0.0179 0.0648 -0.0685 0.0312 0.3949 -0.0659 0.2569 0.0879 40 O23 2px -1.7221 -0.6980 0.2095 -0.1596 -0.7870 0.2326 0.8409 -0.5514 0.4700 -0.4136 41 O23 2py -0.0667 -0.0428 0.0369 -0.0207 -0.0013 -0.0312 0.0608 0.1838 -0.1971 0.0781 42 O23 2py -0.0256 0.0430 0.1274 -0.2340 -0.0124 -0.1247 0.5176 -0.1886 0.2915 -0.1469 43 O23 2py -2.7783 -1.0079 -0.0287 0.0532 0.5584 -0.5200 1.2131 -1.5227 1.3305 -0.1000 44 O23 2pz -0.1089 0.2485 -0.0880 -0.0598 0.0393 0.1546 -0.1299 -0.1616 0.0492 -0.0204 45 O23 2pz -0.3152 0.8194 -0.0753 -0.0265 -0.0520 0.0173 -0.2979 -0.2343 0.2711 -0.0546 46 O23 2pz -0.4327 1.0569 -0.7913 -0.2784 -0.7307 -0.9684 -0.1384 0.3278 0.3236 -0.1404 47 O23 3d2- 0.0056 0.0039 -0.0338 0.0668 -0.0188 0.0439 -0.0957 0.1546 -0.0710 0.0172 48 O23 3d1- 0.0030 -0.0069 0.0245 0.0170 -0.0156 -0.0532 0.0695 0.0881 -0.0505 0.0299 49 O23 3d0 -0.0130 -0.0067 0.0076 -0.0206 0.0482 -0.0370 -0.0073 -0.0841 0.0563 -0.0095 50 O23 3d1+ 0.0049 -0.0141 0.0387 0.0163 0.0229 0.0239 0.0567 0.0474 -0.0433 -0.0181 51 O23 3d2+ -0.0157 -0.0083 0.0048 -0.0025 -0.0426 0.0212 0.0578 -0.0850 0.0531 -0.0039 52 N12 1s 0.0396 0.0855 0.0409 0.1381 0.0630 -0.0186 -0.0021 -0.0270 0.0223 -0.0055 53 N12 2px 0.0484 0.0301 -0.1409 -0.4525 -0.1972 -0.0775 -0.0951 0.2650 0.1047 0.2454 54 N12 2px 0.1245 -0.0142 0.1210 0.4854 0.2255 -0.3874 -0.0954 -0.2420 0.0816 -0.1704 55 N12 2py 0.0185 0.0669 -0.1693 -0.5443 -0.2924 0.0482 -0.0379 0.2322 -0.2495 -0.0848 56 N12 2py -0.4739 -0.1330 0.4316 1.1596 0.3667 -0.2336 -0.0253 -0.1553 0.1846 0.0400 57 N12 2pz 0.0910 0.1011 -0.2057 -0.5030 -0.1972 0.1945 0.0142 0.0790 -0.2543 0.0633 58 N12 2pz -0.3368 0.5780 0.4177 0.9773 0.3885 0.0299 0.0522 -0.1698 0.1357 -0.0144 59 N3 2py -0.0316 0.0150 0.0376 0.1172 0.0265 0.0835 0.0561 -0.0909 -0.1103 0.1597 60 N3 2py -0.3457 -0.0317 0.1138 0.1635 -0.0095 0.2229 0.0749 0.1166 -0.0356 -0.0500 61 N45 1s 0.0840 -0.0504 -0.1427 0.0285 0.0465 -0.0208 0.0285 0.0058 0.0174 -0.0023 62 N45 2px 0.0599 0.0228 0.4796 -0.1166 -0.0629 0.1797 -0.2567 0.3435 0.3552 -1.0759 63 N45 2px 0.0070 0.1722 -0.5036 0.0162 0.5487 0.0504 0.1143 -0.4439 -0.3293 0.8542 64 N45 2py 0.0616 -0.0438 0.5647 -0.1166 -0.2032 0.2195 -0.3286 0.0359 0.0618 0.4706 65 N45 2py -0.4884 -0.1251 -1.2385 0.1647 0.4025 -0.0127 0.0724 -0.1295 0.1731 -0.3899 66 N45 2pz -0.1470 0.0284 -0.5407 0.0367 0.2241 -0.0263 0.3300 0.5545 0.4344 -0.2023 67 N45 2pz -0.0848 0.5912 1.1167 -0.1592 -0.1117 0.1246 -0.1520 -0.3753 -0.6420 0.2323 68 N6 2py -0.0157 -0.0316 -0.1317 0.0413 -0.0471 -0.0495 0.0499 -0.3232 -0.6682 -0.4272 69 N6 2py -0.2395 -0.1876 -0.1792 0.0667 -0.2723 -0.0486 -0.0590 0.3548 0.6697 0.2855 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2592 1.2661 1.2856 1.2968 1.3115 1.3209 1.3353 1.4232 1.4614 2.2092 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0005 -0.0003 -0.0069 -0.0017 -0.0004 0.0059 0.0049 0.0383 0.0054 -0.0430 2 FE1 2py 0.0035 -0.0026 -0.0524 -0.0129 -0.0032 0.0454 0.0377 0.2947 0.0413 -0.3411 3 FE1 2py 0.0031 0.0037 0.0518 0.0253 0.0044 -0.0621 -0.0136 -0.2584 0.0141 0.4230 4 FE1 2py -0.0519 -0.0168 -0.0836 -0.0657 0.0088 0.2882 -0.1360 0.5799 -1.1326 -0.9950 5 FE1 2py 0.0299 0.0364 0.0165 -0.3269 -0.1183 -0.2395 -0.1910 0.0794 0.1511 -0.2891 6 FE1 3d2- -0.0918 -0.0052 -0.2553 -0.0566 -0.0221 -0.0524 0.0658 0.0143 -0.0382 -0.0244 7 FE1 3d2- 0.1853 0.0118 0.6287 0.1802 0.0663 0.0941 -0.1473 -0.2589 0.1870 0.1149 8 FE1 3d2- 0.1895 -0.0736 -0.9886 0.4002 0.2112 0.3942 0.3782 0.3412 0.3473 0.1768 9 FE1 3d1- -0.2294 -0.0135 -0.2185 -0.2164 -0.0846 0.1053 0.0823 0.0499 0.0290 -0.0524 10 FE1 3d1- 0.4878 0.0345 0.5128 0.5415 0.2011 -0.3569 -0.1672 -0.4507 0.0562 0.2453 11 FE1 3d1- -0.3510 0.0276 0.3722 -0.6165 -0.3280 -0.1333 0.1507 -0.0095 0.6851 0.3010 12 FE1 4f3- -0.0002 0.0090 0.0002 -0.0008 0.0015 0.0006 0.0007 -0.0001 0.0004 -0.0005 13 FE1 4f2- 0.0006 -0.0004 0.0036 -0.0001 -0.0002 0.0047 -0.0013 -0.0119 0.0089 0.0106 14 FE1 4f1- 0.0007 0.0002 0.0003 0.0006 0.0004 -0.0042 -0.0026 -0.0125 -0.0031 0.0110 15 FE2 2py -0.0007 0.0001 -0.0079 0.0015 0.0008 0.0063 0.0088 0.0452 0.0073 0.1211 16 FE2 2py -0.0057 0.0005 -0.0615 0.0115 0.0065 0.0491 0.0683 0.3525 0.0576 0.9766 17 FE2 2py 0.0139 0.0013 0.0509 -0.0198 -0.0104 -0.0673 -0.0687 -0.3394 -0.1133 -1.2312 18 FE2 2py 0.0112 -0.0207 0.0984 0.1090 0.0484 0.2302 0.1032 0.3996 1.2890 1.2905 19 FE2 2py -0.3437 0.0059 -0.2300 0.0874 0.0271 -0.1333 0.1264 0.1820 -0.0945 0.3927 20 FE2 3d2- -0.0338 0.0027 -0.0273 -0.0428 -0.0283 -0.0457 0.0518 0.0102 0.0381 0.0567 21 FE2 3d2- 0.1219 -0.0060 0.0952 0.1016 0.0741 0.0955 -0.1980 -0.1982 -0.2471 -0.1426 22 FE2 3d2- -0.1344 -0.0241 0.0867 -0.6185 -0.3193 0.3560 0.3158 0.4278 -0.2196 -0.4970 23 FE2 3d1- -0.0109 0.0044 0.0487 -0.0028 -0.0041 -0.0650 -0.0257 -0.0441 -0.0079 -0.0146 24 FE2 3d1- -0.0027 -0.0162 -0.1487 0.0489 0.0312 0.2659 0.1262 0.3761 0.2360 0.0451 25 FE2 3d1- -0.1454 -0.0025 0.4424 -0.2820 -0.1593 0.1169 0.0652 -0.0528 0.6770 0.3687 26 FE2 4f3- -0.0007 0.0090 0.0001 0.0003 -0.0006 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0007 0.0004 -0.0021 0.0007 -0.0002 -0.0059 0.0031 0.0110 0.0145 0.0122 28 FE2 4f1- -0.0035 0.0001 -0.0001 -0.0009 -0.0006 -0.0044 -0.0010 -0.0147 -0.0027 -0.0021 29 H23 1s -0.3206 0.0008 -0.7898 -0.5105 -0.2217 0.0649 0.4135 0.4151 0.0826 -0.1779 30 H23 1s 0.4759 -0.0380 1.5147 1.1098 0.5637 0.5434 -0.9099 1.2673 0.1438 -0.3723 31 O1 2py 0.0168 -0.6290 0.0538 -0.0779 0.1082 0.7220 -0.0340 -0.1526 0.0026 -0.0047 32 O1 2py -0.0136 0.8567 -0.0366 0.0823 -0.1537 -1.1597 0.0537 0.1459 -0.0211 0.0130 33 O1 2py 0.0043 -0.5683 0.3862 0.2511 0.0213 0.2182 -0.4049 -0.5552 -0.0726 0.0062 34 O1 3d2- 0.0137 0.0151 0.0047 0.0229 -0.0050 -0.0739 -0.0023 -0.0053 -0.0078 -0.1280 35 O1 3d1- -0.0025 0.0026 0.0109 -0.0143 0.0058 0.0053 -0.0002 -0.0002 -0.0227 -0.3754 36 O23 1s 0.0395 0.0217 0.0696 0.0257 -0.0014 -0.2006 -0.0250 -0.1227 0.0062 0.2530 37 O23 1s -0.2577 0.0135 -0.2560 -0.1897 -0.0654 -0.0931 -0.0180 -0.3439 -0.0145 0.6428 38 O23 2px -0.1297 -0.9440 -0.1361 -0.2012 0.0316 -0.8508 0.0815 -0.4776 -0.0892 0.1300 39 O23 2px -0.0230 1.2231 -0.1381 0.1141 -0.0462 1.5440 0.0033 1.2194 0.2213 -0.3321 40 O23 2px 0.2293 -0.9901 0.0825 0.2497 -0.1582 0.0470 0.0716 0.6544 0.0864 -0.1774 41 O23 2py -0.2232 0.5417 -0.2654 -0.2309 -0.1843 0.2530 0.0119 -1.1744 -0.1500 0.2142 42 O23 2py -0.0178 -0.7485 -0.1353 0.0349 0.1408 -0.0101 0.1803 2.4644 0.3469 -0.5434 43 O23 2py 0.3006 0.4843 0.8897 0.6682 0.4889 0.6878 -0.5372 -0.0515 -0.0330 -0.3205 44 O23 2pz -0.1820 -0.0045 -0.0426 0.1441 0.0391 -0.0287 0.2346 -0.2172 1.3799 0.0305 45 O23 2pz 0.0880 -0.0029 -0.2527 -0.5145 -0.1567 0.0808 -0.4192 0.4073 -2.7003 -0.5241 46 O23 2pz -0.5858 0.0373 0.9758 -0.2080 -0.2500 -0.0792 0.4802 -0.2313 0.7782 -1.1656 47 O23 3d2- -0.0109 -0.0084 -0.0759 -0.0322 -0.0040 -0.0086 0.0461 0.1088 0.0124 0.0277 48 O23 3d1- 0.0470 0.0001 0.0755 0.0473 0.0051 -0.0053 -0.0088 -0.0314 0.1715 -0.5264 49 O23 3d0 0.0405 -0.0027 0.1007 0.0632 0.0313 0.0285 -0.0595 -0.0942 -0.0147 0.2911 50 O23 3d1+ 0.0359 0.0044 0.0332 0.0288 0.0311 -0.0105 0.0022 -0.0182 0.1231 0.0636 51 O23 3d2+ 0.0207 -0.0123 0.0527 0.0308 0.0261 -0.0838 -0.0238 -0.0682 -0.0168 -0.1401 52 N12 1s -0.0104 0.0005 -0.0041 0.0160 0.0042 -0.0178 0.0093 -0.0203 -0.0127 0.0022 53 N12 2px 0.1419 -0.2026 -0.3742 0.9449 -0.5660 0.1288 -0.1149 -0.0479 -0.0529 -0.0196 54 N12 2px -0.1029 0.2276 0.6270 -0.7451 0.4004 -0.3011 -0.0028 -0.0453 -0.1816 0.0060 55 N12 2py 0.1536 0.1067 -0.0698 -0.2766 0.6352 0.0072 -0.7576 0.0641 0.1591 0.0115 56 N12 2py -0.0038 -0.1028 0.2821 0.4982 -0.4116 -0.1008 0.7083 -0.2512 -0.2217 0.0002 57 N12 2pz 0.0945 0.0219 0.7701 -0.2880 -0.3257 0.0595 0.7102 0.0338 -0.0692 0.0011 58 N12 2pz 0.1072 -0.0373 -0.5874 0.5559 0.4194 0.1487 -0.6409 -0.0622 -0.2781 -0.0795 59 N3 2py -0.0874 -0.0718 0.1762 -0.3059 -0.6607 -0.0497 -0.5573 0.0913 0.1446 0.0220 60 N3 2py 0.1088 0.0613 -0.3158 0.3954 0.5712 0.1687 0.5677 -0.1028 0.0299 -0.0045 61 N45 1s 0.0144 0.0014 0.0103 0.0000 0.0001 -0.0172 -0.0090 -0.0203 0.0050 -0.0013 62 N45 2px 0.0840 0.0395 0.0848 -0.0265 -0.2824 0.0932 -0.0715 -0.0160 0.0316 0.0443 63 N45 2px 0.0455 0.0406 -0.0655 0.2336 0.3624 -0.2746 -0.0207 -0.1351 0.1366 0.1377 64 N45 2py -0.8405 -0.0273 0.2710 0.1873 0.2449 0.0690 -0.0695 0.0938 -0.0971 0.0587 65 N45 2py 0.8926 -0.0097 -0.1739 -0.1939 -0.2331 -0.1481 -0.0293 -0.2708 0.0860 -0.0742 66 N45 2pz -0.7288 0.0103 0.3961 0.1597 0.0676 -0.0580 -0.1628 -0.0266 -0.0414 -0.0607 67 N45 2pz 0.5238 0.0023 -0.5930 -0.0551 -0.0180 -0.1151 0.1760 0.1094 -0.2842 -0.0498 68 N6 2py -0.3403 0.0279 0.0018 0.3033 -0.0296 -0.0078 -0.0308 0.0644 -0.0700 -0.0063 69 N6 2py 0.2876 0.0030 0.0192 -0.4710 -0.0595 0.1349 0.0615 -0.0253 -0.0822 -0.1623 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2388 2.2464 2.2780 2.3184 2.4460 2.5665 2.6820 2.7221 3.0752 4.9586 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0013 -0.0075 0.0013 0.0815 0.0407 -0.0961 0.0332 -0.0707 -0.0225 0.0011 2 FE1 2py 0.0101 -0.0590 0.0104 0.6500 0.3266 -0.7748 0.2697 -0.5744 -0.1863 0.0102 3 FE1 2py -0.0092 0.0661 -0.0113 -0.7933 -0.4309 1.0122 -0.3048 0.6708 0.1549 -0.0148 4 FE1 2py -0.0844 0.0927 -0.0318 0.5902 0.9487 -1.1264 0.0694 0.2447 0.7422 -0.0050 5 FE1 2py -0.0220 0.0232 -0.0057 0.1869 0.2062 -0.2887 0.0870 0.0493 0.0994 0.0071 6 FE1 3d2- -0.0098 0.0108 0.0041 0.0964 -0.0024 0.0195 -0.0400 0.0766 0.0321 -0.0003 7 FE1 3d2- 0.0425 -0.0573 -0.0071 -0.2460 -0.0446 -0.0429 0.1235 -0.3520 -0.2208 0.0048 8 FE1 3d2- 0.0732 -0.1126 -0.0096 -0.3745 -0.0268 0.2885 -0.0167 0.1497 -0.2491 0.0016 9 FE1 3d1- 0.0203 -0.0370 -0.0033 -0.0131 0.0443 -0.0529 -0.0662 0.0792 0.1153 0.0013 10 FE1 3d1- -0.0267 0.0540 0.0136 0.0209 -0.1913 0.1178 0.1852 -0.4378 -0.5398 0.0070 11 FE1 3d1- 0.1071 -0.1841 0.0225 -0.0291 -0.4237 0.5685 -0.1688 -0.0581 -0.2384 -0.0071 12 FE1 4f3- -0.0046 -0.0027 0.0053 -0.0003 0.0002 0.0001 -0.0002 -0.0002 -0.0004 -0.0045 13 FE1 4f2- 0.0054 -0.0089 0.0000 -0.0138 -0.0068 0.0051 0.0098 -0.0315 -0.0544 0.0100 14 FE1 4f1- 0.0023 -0.0040 0.0007 0.0022 -0.0086 0.0021 0.0024 -0.0170 -0.0370 0.0117 15 FE2 2py 0.0053 -0.0057 0.0067 0.0255 -0.0755 -0.0456 -0.0303 -0.0059 -0.0119 0.0001 16 FE2 2py 0.0427 -0.0458 0.0543 0.2065 -0.6152 -0.3744 -0.2509 -0.0478 -0.1010 0.0013 17 FE2 2py -0.0510 0.0515 -0.0692 -0.2526 0.8171 0.4570 0.2471 0.0843 0.0619 -0.0018 18 FE2 2py -0.0089 0.0806 0.0624 -0.1575 -1.1434 0.2427 0.5956 0.0443 0.6352 -0.0108 19 FE2 2py -0.0081 0.0342 0.0162 -0.0583 -0.2775 0.0120 0.1353 0.0821 0.1092 0.0020 20 FE2 3d2- -0.0078 0.0129 0.0018 0.0235 0.0509 0.0502 0.0703 -0.0077 0.0213 0.0008 21 FE2 3d2- 0.0347 -0.0611 -0.0039 -0.0355 -0.1291 -0.2142 -0.3252 -0.0123 -0.1638 -0.0019 22 FE2 3d2- 0.0658 -0.1358 -0.0208 -0.0773 0.1038 0.1392 -0.0309 0.1059 -0.2360 -0.0125 23 FE2 3d1- -0.0176 0.0279 -0.0004 0.0344 0.0396 -0.0528 -0.1052 0.0363 -0.0925 0.0015 24 FE2 3d1- 0.0270 -0.0350 -0.0011 -0.1483 -0.0932 0.2846 0.4864 -0.0269 0.4459 -0.0093 25 FE2 3d1- -0.0620 0.1371 0.0222 -0.0941 -0.6638 -0.0105 0.1916 0.0961 0.2114 -0.0105 26 FE2 4f3- -0.0051 -0.0028 -0.0044 0.0004 -0.0003 -0.0005 0.0001 0.0000 0.0002 0.5501 27 FE2 4f2- -0.0056 0.0104 0.0003 -0.0006 0.0020 0.0177 0.0393 0.0006 0.0544 -0.4332 28 FE2 4f1- 0.0025 -0.0051 0.0002 0.0081 0.0055 -0.0144 -0.0216 -0.0060 -0.0397 -0.7138 29 H23 1s 0.0062 -0.0047 -0.0147 -0.2017 0.0510 0.0356 0.6617 1.0226 -0.6942 -0.0090 30 H23 1s 0.2109 -0.3846 -0.0339 -0.4547 0.1919 0.7504 -0.5073 -0.2570 -0.1886 -0.0500 31 O1 2py 0.0069 0.0123 -0.0021 -0.0407 -0.0325 -0.0642 0.0337 0.0077 0.0824 -0.0029 32 O1 2py 0.0169 -0.0416 0.0070 0.1065 0.0884 0.2068 -0.1257 -0.0465 -0.2862 0.0076 33 O1 2py -0.1500 0.0286 0.0066 0.0033 0.0360 0.1259 -0.1694 -0.1733 -0.0336 0.0043 34 O1 3d2- 0.7726 -0.1773 -0.0521 -0.3527 -0.1856 -0.3547 0.1500 0.0282 0.2710 -0.0026 35 O1 3d1- 0.0332 0.0017 0.5939 0.2718 -0.6352 0.2065 0.0774 -0.0322 -0.0060 -0.0024 36 O23 1s -0.6444 1.1670 0.0207 0.4387 -0.1376 -0.6935 0.8958 0.5324 2.4838 -0.0021 37 O23 1s -0.9672 1.7574 0.0573 0.9920 -0.3873 -1.7525 1.6048 0.7447 4.4129 0.0069 38 O23 2px 0.0352 -0.0323 0.0116 0.1675 -0.0278 -0.1040 -0.1035 -0.1773 -0.1444 0.0270 39 O23 2px -0.0236 0.0579 -0.0262 -0.4072 0.0683 0.1641 0.4758 0.7147 0.5359 -0.0656 40 O23 2px -0.0470 -0.3352 -0.0037 -0.2500 0.0670 0.3498 -0.1820 -0.0213 -0.2650 -0.0012 41 O23 2py 0.0234 -0.0625 0.0191 0.2074 -0.1108 -0.3103 -0.1128 -0.2926 -0.0873 0.0081 42 O23 2py -0.0106 0.0215 -0.0469 -0.4943 0.2865 0.6990 0.5770 1.1479 0.3603 -0.0345 43 O23 2py 0.2327 -0.1896 -0.0389 -0.3978 0.2156 0.8591 -0.6672 -0.3885 -0.5383 -0.0383 44 O23 2pz 0.0066 -0.0092 0.0022 -0.0282 -0.0522 0.1117 0.2218 -0.1609 -0.0275 0.0145 45 O23 2pz -0.0249 0.0116 -0.0219 0.2445 0.4727 -0.5562 -0.7809 0.5525 0.1180 -0.0278 46 O23 2pz -0.0090 -0.0442 -0.0287 0.4449 0.5599 -0.3640 -0.0294 -0.1018 -0.0338 -0.0003 47 O23 3d2- -0.1760 -0.8806 0.0465 0.0853 0.1171 0.2975 -0.4164 -0.5578 0.9263 -0.0051 48 O23 3d1- -0.0322 -0.0537 -0.5688 0.4261 -0.2698 -0.3170 -0.8861 0.6477 0.0805 -0.0064 49 O23 3d0 0.3060 -0.5872 0.0442 0.7092 0.2969 0.2453 0.5623 0.7903 -0.0616 0.0038 50 O23 3d1+ 0.0504 0.0448 0.9775 -0.1610 0.6247 -0.4287 -0.6035 0.4101 0.0532 0.0058 51 O23 3d2+ -0.7546 -0.6659 0.0433 -0.5153 -0.2962 -0.5928 0.4180 0.3539 -0.2184 -0.0075 52 N12 1s 0.0006 -0.0010 0.0000 -0.0009 0.0004 -0.0014 0.0020 -0.0051 -0.0114 -0.0091 53 N12 2px -0.0105 -0.0072 0.0313 0.0101 0.0309 -0.0417 0.0191 -0.0359 -0.0289 -0.0004 54 N12 2px 0.0155 0.0408 -0.0506 0.1654 -0.0533 -0.0521 0.0093 -0.0489 0.0849 -0.0026 55 N12 2py 0.0154 -0.0144 -0.0173 0.0334 0.0249 -0.0594 0.0409 -0.0677 -0.0413 -0.0009 56 N12 2py -0.0326 0.0194 0.0309 -0.0902 -0.0435 0.0759 0.0153 -0.0729 -0.1128 0.0023 57 N12 2pz 0.0147 -0.0284 0.0012 0.0399 0.0341 -0.0464 0.0293 -0.0523 -0.0396 -0.0020 58 N12 2pz -0.0610 0.1127 -0.0116 -0.0791 0.1277 -0.2191 0.0634 0.0163 0.1356 0.0048 59 N3 2py -0.0018 -0.0108 0.0204 0.0047 -0.0142 0.0065 0.0041 -0.0027 0.0046 -0.0003 60 N3 2py 0.0262 0.0041 -0.0437 -0.1812 0.0249 0.0831 -0.0013 0.0054 -0.1308 0.0025 61 N45 1s 0.0011 -0.0021 0.0002 0.0020 -0.0017 -0.0027 -0.0040 0.0001 -0.0103 -0.0058 62 N45 2px -0.0098 -0.0123 -0.0242 0.0036 -0.0541 -0.0173 -0.0253 0.0031 -0.0233 0.0050 63 N45 2px 0.0199 0.0533 0.0559 0.0756 0.0531 -0.0752 0.0017 -0.0413 0.0763 -0.0095 64 N45 2py 0.0189 -0.0142 0.0205 0.0337 -0.0588 -0.0528 -0.0463 0.0046 -0.0288 -0.0013 65 N45 2py -0.0355 0.0108 -0.0347 -0.0507 0.0274 -0.0082 -0.1125 0.0100 -0.1040 0.0055 66 N45 2pz -0.0165 0.0286 -0.0048 -0.0334 0.0494 0.0328 0.0386 -0.0050 0.0323 0.0030 67 N45 2pz 0.0447 -0.0889 -0.0038 0.0657 0.2578 0.0300 -0.0727 -0.0190 -0.1210 -0.0012 68 N6 2py -0.0052 -0.0097 -0.0154 0.0144 0.0155 -0.0108 -0.0010 -0.0003 0.0059 0.0001 69 N6 2py 0.0296 -0.0043 0.0196 -0.0913 -0.0274 0.0598 -0.0587 0.0403 -0.1187 -0.0060 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9645 5.0200 5.2149 5.2273 5.2872 5.5794 5.6611 40.1153 40.4610 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 0.0000 0.0014 0.0010 0.0031 0.0501 1.2425 2 FE1 2py 0.0071 0.0292 -0.0001 0.0001 0.0140 0.0090 0.0303 0.0299 0.7951 3 FE1 2py -0.0105 -0.0438 0.0001 -0.0069 -0.0066 -0.0212 -0.0435 -0.0094 -0.4204 4 FE1 2py -0.0007 0.0500 0.0007 -0.0074 -0.2757 0.3083 0.0452 -0.1218 0.2391 5 FE1 2py 0.0098 -0.0071 -0.0038 0.0006 -0.0090 0.1637 -0.1558 -0.0354 0.0619 6 FE1 3d2- -0.0003 -0.0015 0.0000 0.0016 -0.0138 0.0053 0.0064 -0.0004 -0.0011 7 FE1 3d2- 0.0035 0.0203 -0.0008 -0.0025 0.0798 -0.0257 -0.0593 0.0069 0.0093 8 FE1 3d2- -0.0035 -0.0319 0.0046 -0.0126 0.0260 0.0742 0.3450 0.0214 -0.0596 9 FE1 3d1- 0.0010 -0.0030 0.0000 -0.0028 -0.0238 0.0043 0.0096 -0.0033 -0.0012 10 FE1 3d1- 0.0039 0.0366 -0.0003 0.0126 0.1313 -0.0207 -0.0870 0.0247 0.0132 11 FE1 3d1- -0.0024 -0.0322 -0.0019 0.0073 0.1006 -0.3153 0.4270 0.0550 -0.0913 12 FE1 4f3- 0.0071 0.0004 1.0000 0.0051 0.0025 0.0008 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0065 0.0728 -0.0006 0.5034 -0.8593 0.0210 -0.0280 -0.0014 -0.0003 14 FE1 4f1- 0.0076 0.0775 0.0056 -0.8634 -0.4971 0.0276 -0.0022 -0.0017 -0.0002 15 FE2 2py 0.0002 0.0005 0.0000 0.0012 0.0027 0.0021 0.0022 1.2425 -0.0512 16 FE2 2py 0.0015 0.0056 0.0002 0.0111 0.0261 0.0209 0.0214 0.7956 -0.0349 17 FE2 2py -0.0016 0.0071 -0.0004 -0.0157 -0.0376 -0.0263 -0.0382 -0.4204 0.0248 18 FE2 2py -0.0068 -0.2823 0.0026 -0.0201 -0.0043 -0.1116 0.2775 0.2329 -0.1373 19 FE2 2py -0.0027 -0.0115 0.0038 0.0106 -0.0132 -0.2116 0.0685 0.0598 -0.0402 20 FE2 3d2- 0.0007 -0.0122 -0.0001 -0.0012 -0.0037 0.0035 0.0074 -0.0010 -0.0003 21 FE2 3d2- -0.0020 0.0714 0.0002 0.0095 0.0315 -0.0420 -0.0494 0.0086 0.0059 22 FE2 3d2- -0.0033 0.0310 -0.0039 0.0008 -0.0181 0.2618 0.2332 -0.0569 0.0232 23 FE2 3d1- 0.0010 0.0222 -0.0001 -0.0002 0.0071 -0.0068 -0.0076 0.0012 0.0032 24 FE2 3d1- -0.0062 -0.1202 0.0008 -0.0136 -0.0561 0.0697 0.0557 -0.0133 -0.0233 25 FE2 3d1- -0.0041 -0.1119 -0.0018 -0.0046 0.0070 -0.5302 0.0739 0.0894 -0.0625 26 FE2 4f3- -0.8351 -0.0025 0.0085 0.0001 -0.0001 0.0027 0.0008 0.0000 0.0000 27 FE2 4f2- -0.2878 0.8485 -0.0005 0.0231 0.0770 0.0242 0.0007 0.0002 0.0013 28 FE2 4f1- -0.4687 -0.5144 0.0006 -0.0210 -0.0671 -0.0088 0.0111 -0.0003 -0.0017 29 H23 1s -0.0055 -0.0123 0.0003 -0.0096 -0.0122 0.0437 0.0714 -0.0259 -0.0244 30 H23 1s -0.0354 -0.0707 -0.0006 -0.0667 -0.0924 0.0188 0.0288 -0.0572 -0.0528 31 O1 2py -0.0136 0.0004 0.0102 -0.0095 0.0009 0.0073 0.0134 0.0003 0.0001 32 O1 2py 0.0276 0.0197 -0.0204 0.0222 0.0227 -0.0201 -0.0366 -0.0049 -0.0042 33 O1 2py -0.0138 0.0375 0.0134 -0.0026 0.0428 -0.0934 -0.1580 -0.0226 -0.0191 34 O1 3d2- -0.0062 -0.0127 0.0044 -0.0064 -0.0145 0.0018 0.0026 0.0027 0.0024 35 O1 3d1- -0.0056 -0.0043 -0.0038 0.0046 0.0028 0.0047 -0.0035 0.0041 -0.0042 36 O23 1s 0.0006 -0.2739 0.0021 -0.0150 -0.3210 -0.0657 -0.1198 -0.0015 -0.0028 37 O23 1s 0.0091 -0.4892 0.0040 -0.0147 -0.5859 -0.2133 -0.3815 0.0719 0.0673 38 O23 2px -0.0029 0.0389 0.0170 0.0223 0.0452 -0.0174 -0.0287 0.0150 0.0145 39 O23 2px -0.0024 -0.1629 -0.0326 -0.0634 -0.1954 0.0748 0.1214 -0.0451 -0.0437 40 O23 2px -0.0289 -0.0186 0.0233 -0.0190 -0.0180 0.1828 0.3159 -0.0204 -0.0206 41 O23 2py 0.0171 0.0687 -0.0104 0.0193 0.0800 -0.0157 -0.0229 0.0266 0.0252 42 O23 2py -0.0452 -0.2440 0.0212 -0.0649 -0.2931 0.0896 0.1373 -0.0879 -0.0841 43 O23 2py -0.0130 0.0478 -0.0145 -0.0372 0.0536 0.1321 0.2298 -0.0806 -0.0738 44 O23 2pz 0.0100 -0.0517 -0.0004 -0.0207 0.0404 -0.0194 0.0107 -0.0012 0.0020 45 O23 2pz -0.0201 0.2066 0.0013 0.0471 -0.1711 0.1097 -0.0583 -0.0475 0.0461 46 O23 2pz 0.0149 0.0125 -0.0126 -0.0126 0.0021 0.1140 -0.0543 -0.1537 0.1630 47 O23 3d2- 0.0015 -0.0449 -0.0039 -0.0064 -0.0549 0.0095 0.0144 -0.0053 -0.0059 48 O23 3d1- 0.0003 0.0684 0.0035 0.0083 -0.0589 0.0034 -0.0011 0.0049 -0.0074 49 O23 3d0 0.0027 -0.0260 0.0002 0.0051 -0.0272 0.0152 0.0245 -0.0043 -0.0045 50 O23 3d1+ -0.0036 0.0446 -0.0063 -0.0006 -0.0372 -0.0033 0.0035 -0.0019 0.0006 51 O23 3d2+ 0.0033 0.0111 -0.0072 -0.0038 0.0150 -0.0035 -0.0052 0.0062 0.0062 52 N12 1s -0.0063 -0.0162 -0.0066 -0.0127 0.0446 0.3636 -1.4573 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0022 0.0076 0.0229 -0.0715 -0.0008 0.0056 54 N12 2px 0.0004 0.0117 -0.0175 0.0004 -0.0214 -0.0572 -0.0033 0.0037 0.0171 55 N12 2py -0.0007 -0.0009 -0.0031 0.0003 0.0168 0.0292 -0.1105 0.0013 0.0092 56 N12 2py 0.0009 0.0223 0.0096 -0.0008 -0.0001 0.0167 -0.0395 -0.0079 -0.0049 57 N12 2pz -0.0009 0.0015 -0.0007 -0.0041 0.0116 0.0337 -0.0875 0.0009 0.0077 58 N12 2pz 0.0004 0.0151 0.0039 0.0062 -0.0572 0.0425 -0.0626 -0.0190 0.0284 59 N3 2py 0.0000 -0.0019 0.0028 -0.0018 0.0020 -0.0053 0.0067 0.0013 -0.0003 60 N3 2py 0.0011 0.0015 -0.0090 -0.0004 0.0175 0.0582 -0.0171 -0.0072 -0.0172 61 N45 1s -0.0090 0.0362 -0.0002 -0.0207 -0.0292 -1.4547 -0.3729 -0.0060 -0.0038 62 N45 2px -0.0029 0.0062 -0.0001 -0.0007 0.0017 -0.0743 -0.0137 0.0056 -0.0012 63 N45 2px 0.0135 -0.0208 0.0000 -0.0020 0.0061 0.0261 -0.0545 0.0170 0.0031 64 N45 2py 0.0027 0.0163 0.0000 -0.0011 0.0005 -0.1094 -0.0262 0.0093 0.0005 65 N45 2py -0.0083 -0.0090 0.0006 0.0015 0.0194 -0.0536 -0.0072 -0.0062 -0.0070 66 N45 2pz 0.0025 -0.0100 -0.0003 0.0021 -0.0015 0.0935 0.0124 -0.0077 -0.0003 67 N45 2pz -0.0051 0.0595 0.0021 0.0014 -0.0053 0.0767 -0.0087 -0.0277 0.0212 68 N6 2py -0.0036 0.0025 0.0000 0.0000 -0.0013 0.0087 -0.0014 -0.0002 0.0013 69 N6 2py 0.0090 0.0145 -0.0017 0.0027 0.0045 -0.0465 0.0440 -0.0179 -0.0062 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1118 2.3343 0.4605 0.9259 1.8377 3.6698 0.0627 0.0314 0.0629 0.0314 2px 2.0934 2.1981 0.0000 0.0000 1.5425 3.6392 0.6074 0.3512 0.5725 1.1773 2pz 2.2655 2.4464 0.0000 0.0000 1.6518 3.2874 1.2656 1.5766 1.1655 0.5908 3d0 1.9628 1.0461 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1128 1.2531 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0399 1.1138 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0953 2.1820 0.0000 0.0000 1.9163 3.2583 1.8348 -0.0151 1.7508 -0.0177 3d2- 1.0288 1.1062 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1231 1.2272 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8339 14.9078 0.4605 0.9259 6.9553 13.8685 3.7706 1.9441 3.5517 1.7817 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17344078 0.00000000 -2.51720028 Total nuclear -0.00113384 0.00000000 0.59526369 Total 0.17230694 0.00000000 -1.92193659 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.40966748 0.00000000 1.03001645 -214.51601049 0.00000000 -453.99748183 Total nuclear 184.04612900 0.00000000 -0.00002287 184.03777158 0.00000000 456.80992886 Total -30.36353848 0.00000000 1.02999358 -30.47823891 0.00000000 2.81244704 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.84707868 0.00000000 1.54502467 119.68756416 0.00000000 -239.53464284 Total nuclear -136.37772122 0.00000000 -0.00003431 -136.39025735 0.00000000 272.76797857 Total -16.53064254 0.00000000 1.54499036 -16.70269319 0.00000000 33.23333573 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33268219 0.00024319 0.00105388 0.00110446 0.00156228 0.11787364 0.00134235 0.00143856 0.39648819 0.01627612 -0.00396090 0.00031460 0.01489858 -0.01554533 0.46705463 -0.02172808 -0.02200559 0.00384779 -0.00420362 0.00012889 0.46455950 symmetry species 2 -0.27743472 0.05202021 0.37913163 -0.04118002 -0.23981567 -0.24181571 0.19275586 -0.04256774 -0.07461980 0.40598321 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 0.0011 -0.0019 0.0014 -0.0019 0.0000 0.0000 0.0001 0.0000 2px 0.0000 0.0002 0.0000 0.0000 0.0022 0.0035 -0.0017 0.0005 0.0015 0.0003 2pz -0.0007 -0.0008 0.0000 0.0000 -0.0077 0.0192 -0.0010 -0.0019 0.0029 0.0020 3d0 -0.0006 0.4492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.2941 0.3452 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0584 0.1691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0003 0.0002 0.0000 0.0000 -0.0010 0.0004 0.0006 0.0002 0.0049 0.0002 3d2- -0.1708 0.2999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- -0.1249 0.2452 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.5320 1.5081 0.0011 -0.0019 -0.0052 0.0212 -0.0021 -0.0012 0.0094 0.0025 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1121 2.3341 0.4561 0.9232 1.8331 3.6672 0.0627 0.0314 0.0624 0.0305 2px 2.0925 2.1981 0.0000 0.0000 1.5299 3.6423 0.6070 0.3512 0.5662 1.1421 2pz 2.2647 2.4453 0.0000 0.0000 1.6138 3.2714 1.2657 1.5766 1.1557 0.5750 3d0 1.9644 1.6668 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.7984 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0419 1.1051 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0952 2.1820 0.0000 0.0000 1.9170 3.2514 1.8348 -0.0151 1.7386 -0.0177 3d2- 1.0289 1.1406 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1231 1.1990 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8371 15.0700 0.4561 0.9232 6.9006 13.8459 3.7702 1.9441 3.5229 1.7299 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18108789 0.00000000 -2.56105066 Total nuclear -0.00113384 0.00000000 0.59526369 Total 0.17995406 0.00000000 -1.96578698 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.93703468 0.00000000 1.76702137 -213.94376893 0.00000000 -452.94576090 Total nuclear 184.04612900 0.00000000 -0.00002287 184.03777158 0.00000000 456.80992886 Total -28.89090568 0.00000000 1.76699849 -29.90599735 0.00000000 3.86416796 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.50773024 0.00000000 2.65053205 118.99762886 0.00000000 -239.50535910 Total nuclear -136.37772122 0.00000000 -0.00003431 -136.39025735 0.00000000 272.76797857 Total -15.86999099 0.00000000 2.65049774 -17.39262848 0.00000000 33.26261947 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50010723 -0.00112939 0.00073431 -0.00096875 0.00088520 0.03208047 -0.00098533 0.00063521 -0.41151365 0.13722632 0.00214115 -0.00018499 -0.00675798 0.00911376 -0.03108013 0.00994547 0.03207055 -0.00758894 -0.00172009 -0.00249280 -0.03585112 symmetry species 2 0.44409267 -0.05227406 -0.21443226 0.04150555 0.24024601 0.40818531 -0.19305612 0.04183869 0.07498641 -0.24106282 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0016 0.0013 0.0015 0.0011 0.0001 0.0001 -0.0001 0.0001 2px 0.0003 0.0004 0.0000 0.0000 0.0023 -0.0015 0.0023 -0.0007 -0.0007 0.0034 2pz 0.0002 0.0002 0.0000 0.0000 0.0080 -0.0014 0.0039 0.0069 -0.0026 0.0016 3d0 0.0024 -0.1073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4805 -0.0943 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4918 -0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0003 0.0003 0.0000 0.0000 -0.0015 -0.0005 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4834 -0.2660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.4634 -0.2783 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9218 -0.9493 0.0016 0.0013 0.0106 -0.0020 0.0127 0.0060 -0.0078 0.0051 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.25 0.00 - Input processing : 0.73 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.52 0.00 2) Wave function optimization : 10819.88 0.97 - transformation section : 8071.47 0.72 . AO=>MO integral transformation : 3200.97 0.29 . Fock-matrix generation : 3018.25 0.27 - CI optimization : 2627.89 0.24 . construct Hdiag : 2.36 0.00 . construct Hsel : 39.32 0.00 . Davidson diagonalization : 2429.23 0.22 .. sigma vector generation : 1882.68 0.17 .. HCSCE : 1.18 0.00 .. page_in/page_out : 249.59 0.02 . density matrix generation : 154.70 0.01 - orbital optimization : 120.04 0.01 3) Output section : 332.63 0.03 - Create/update the file RELAX : 324.66 0.03 - Create/update the file COMFILE : 0.02 0.00 - Create/update the file JOBIPH : 7.95 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 11153.76 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 23.00 9048.70 26.00 10228.97 15 JOBIPH 1336.76 128.00 12053.08 384.00 12909.87 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 910.41 385.00 8987.34 102.00 2381.06 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 98333.0025173008.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 98915.0025206181.66 533.00 25814.62 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Wed Jan 8 21:34:28 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Wed Jan 8 21:34:29 CET 2003 Input File: yannick.temp_interpret.11005 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 21:34:29 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 20:52:40 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.02835 4 H23 -2.45003 -4.24357 0.02835 5 O1 2.97462 0.00000 0.02835 6 O23 -1.48740 -2.57607 0.02835 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.02835 12 O23 -1.48740 2.57607 0.02835 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.663698 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8565 -4.5333 -3.2871 -3.2823 -2.9743 -2.9738 -1.5543 -1.5303 -0.9772 -0.8947 1 FE1 1s 0.0004 0.4306 -0.0006 0.0000 0.0005 -0.0009 0.0189 -0.0007 -0.0306 -0.0295 2 FE1 1s 0.0008 0.7578 -0.0005 0.0000 0.0013 -0.0026 0.0397 -0.0015 -0.0647 -0.0648 3 FE1 1s 0.0005 0.5167 -0.0028 0.0001 -0.0007 0.0023 0.0282 -0.0007 -0.0532 -0.0438 4 FE1 1s 0.0020 0.0258 0.0084 -0.0020 0.0026 -0.0067 -0.0648 0.0000 0.0634 -0.0054 5 FE1 1s -0.0079 -0.0161 0.0346 0.0022 -0.0022 0.0048 0.0141 0.0161 -0.0783 0.0891 6 FE1 1s -0.0001 -0.0001 0.0041 0.0000 0.0003 -0.0015 0.0040 0.0007 0.0068 -0.0599 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1016 -0.0442 -0.0001 -0.0047 0.0000 -0.0027 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6722 -0.2927 -0.0010 -0.0326 -0.0003 -0.0190 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3641 -0.1579 -0.0003 -0.0117 -0.0007 -0.0098 10 FE1 2px -0.0025 0.0002 -0.0005 -0.0038 -0.0057 -0.0026 0.0008 0.0219 0.0005 0.0158 11 FE1 2px 0.0008 0.0002 0.0002 -0.0006 0.0000 -0.0002 0.0012 -0.0075 -0.0010 0.0047 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0438 -0.1008 -0.0052 0.0002 0.0073 0.0026 13 FE1 2pz -0.0001 -0.0012 -0.0048 0.0000 0.2900 -0.6676 -0.0358 0.0011 0.0515 0.0181 14 FE1 2pz -0.0001 0.0000 -0.0027 0.0000 0.1605 -0.3680 -0.0149 0.0006 0.0222 -0.0029 15 FE1 2pz 0.0000 -0.0050 -0.0132 0.0011 0.0008 -0.0017 0.0149 -0.0006 -0.0089 0.1228 16 FE1 2pz 0.0011 0.0034 -0.0105 -0.0003 -0.0004 0.0023 -0.0075 -0.0036 0.0195 0.0773 17 FE1 3d0 -0.0011 -0.0061 0.0001 -0.0001 -0.0011 0.0017 -0.0079 0.0037 0.1352 0.0065 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0002 -0.0021 0.0015 0.0553 -0.0070 19 FE1 3d0 0.0016 0.0026 -0.0011 -0.0007 0.0031 -0.0068 0.0007 -0.0033 0.0192 -0.1462 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 -0.0135 -0.0083 -0.0158 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 -0.0001 -0.0001 -0.0110 -0.0032 -0.0072 22 FE1 3d1+ 0.0038 0.0000 -0.0002 0.0009 0.0000 -0.0002 -0.0007 -0.0053 0.0010 -0.0108 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 0.0001 0.0101 0.0007 0.0064 24 FE1 3d2+ -0.0008 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0006 0.0078 -0.0003 0.0030 25 FE1 3d2+ 0.0033 -0.0001 -0.0007 -0.0023 -0.0007 0.0001 -0.0007 -0.0023 -0.0005 -0.0131 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0015 -0.0022 -0.0005 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0040 0.0024 0.0001 0.0006 -0.0001 0.0004 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0000 -0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0002 0.0006 30 FE2 1s 0.4360 -0.0006 0.0018 0.0000 0.0003 -0.0006 0.0215 -0.0005 -0.0506 0.0476 31 FE2 1s 0.7788 -0.0011 0.0029 0.0001 0.0001 -0.0002 0.0465 -0.0010 -0.1108 0.1000 32 FE2 1s 0.5028 -0.0003 0.0045 -0.0003 0.0018 -0.0039 0.0330 -0.0007 -0.0890 0.1033 33 FE2 1s 0.0093 -0.0016 -0.0090 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3d1+ -0.0115 -0.0787 0.1737 0.0004 -0.0010 0.0135 0.0004 -0.0039 0.0000 -0.0045 51 FE2 3d1+ -0.0085 0.0127 -0.0517 -0.0185 -0.0126 -0.2520 0.0396 -0.2404 -0.0327 -0.0144 52 FE2 3d2+ -0.0019 0.4303 0.5543 0.0005 -0.0006 0.0109 0.0008 -0.0053 -0.0008 0.0054 53 FE2 3d2+ -0.0087 0.1095 0.1285 -0.0033 -0.0050 0.0115 -0.0007 0.0075 -0.0042 -0.0061 54 FE2 3d2+ -0.0491 -0.0033 -0.0290 0.0263 0.0407 -0.1523 0.0019 -0.1714 0.0391 0.0941 55 FE2 4f0 -0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0001 0.0003 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0001 -0.0003 57 FE2 4f2+ -0.0004 -0.0005 -0.0007 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 -0.0002 0.0001 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0001 -0.0005 59 H1 1s 0.0360 -0.0115 0.0045 -0.0072 0.0185 -0.0035 0.0190 0.0085 -0.0186 0.0334 60 H1 1s 0.0568 -0.0060 0.0161 0.0382 -0.0609 -0.0620 -0.0418 0.0043 0.0758 -0.1442 61 H23 1s -0.0365 -0.0129 -0.0061 -0.0160 0.0332 0.0032 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-5.2255 -0.2702 -2.2874 6 FE1 1s 0.2464 0.2755 1.9274 0.2846 -0.5201 0.2638 -0.3788 -1.8905 -0.6525 -0.4928 7 FE1 2px 0.0023 0.0003 0.0006 -0.0010 -0.0010 0.0026 -0.0014 0.0005 -0.0005 -0.0016 8 FE1 2px 0.0168 0.0020 0.0040 -0.0072 -0.0074 0.0189 -0.0098 0.0034 -0.0038 -0.0115 9 FE1 2px 0.0195 -0.0021 0.0020 -0.0164 0.0022 0.0060 0.0031 -0.0124 -0.0048 0.0071 10 FE1 2px -0.4979 -0.1583 -0.0269 0.3881 0.0301 0.1622 -0.0866 0.0500 0.0022 -0.0506 11 FE1 2px 0.0667 1.1626 0.0581 0.1879 -0.4295 0.5255 -0.3490 1.0649 0.0121 -1.0258 12 FE1 2pz -0.0008 -0.0008 0.0000 -0.0003 -0.0010 -0.0031 0.0041 0.0075 -0.0051 -0.0005 13 FE1 2pz -0.0054 -0.0056 0.0001 -0.0020 -0.0069 -0.0228 0.0295 0.0544 -0.0368 -0.0037 14 FE1 2pz -0.0091 -0.0056 0.0064 0.0073 -0.0411 -0.0163 0.0192 -0.0154 0.0091 -0.0125 15 FE1 2pz 0.0854 0.0287 -0.3293 -0.1633 0.2053 0.2325 -0.6415 0.4319 0.5231 0.0476 16 FE1 2pz -0.2052 -0.2997 -1.2792 -0.2355 1.1094 -0.5167 1.0102 3.6946 0.2378 1.3164 17 FE1 3d0 0.0045 -0.0004 0.0042 -0.0022 0.0329 -0.0103 0.0621 0.0484 0.0838 0.0161 18 FE1 3d0 0.0034 0.0009 0.0220 -0.0015 0.0293 -0.0093 0.0847 0.0114 0.0020 -0.0095 19 FE1 3d0 0.0106 0.0369 -0.3277 0.2940 -0.4876 -0.0509 -0.3961 -0.9780 0.2074 0.1028 20 FE1 3d1+ -0.0148 -0.0256 0.0018 0.0142 -0.0090 0.0657 -0.0038 -0.0086 -0.0075 0.0058 21 FE1 3d1+ 0.0143 0.0036 0.0018 0.0037 -0.0184 0.0427 -0.0025 0.0034 0.0009 0.0018 22 FE1 3d1+ 0.1537 -0.0153 -0.0241 0.0376 0.3093 -0.2149 0.1630 -0.2738 -0.1033 0.2704 23 FE1 3d2+ 0.0129 0.0167 -0.0013 -0.0009 -0.0188 0.0396 0.0103 0.0259 0.0064 -0.0125 24 FE1 3d2+ -0.0156 -0.0245 0.0022 -0.0071 -0.0289 0.0311 -0.0056 0.0268 0.0139 -0.0181 25 FE1 3d2+ 0.3058 0.5447 -0.0350 0.3337 0.3277 -0.0988 0.1523 -0.1460 -0.1667 0.2088 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0009 -0.0022 -0.0006 0.0007 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0003 0.0002 -0.0004 -0.0003 0.0002 -0.0002 -0.0008 28 FE1 4f2+ -0.0003 0.0002 -0.0001 -0.0005 0.0002 -0.0015 0.0001 -0.0008 0.0004 0.0007 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0002 0.0005 -0.0003 -0.0007 -0.0002 -0.0013 0.0003 30 FE2 1s 0.0007 -0.0018 0.0086 0.0099 -0.0401 -0.0010 -0.0482 0.0221 0.0474 0.0926 31 FE2 1s 0.0033 -0.0042 0.0126 0.0217 -0.0920 -0.0033 -0.0965 0.0455 0.0884 0.1957 32 FE2 1s -0.0053 -0.0033 0.0478 0.0275 -0.0957 0.0009 -0.1690 0.0721 0.1923 0.2854 33 FE2 1s -0.0400 -0.0273 -0.2322 0.0399 0.0049 -0.3108 1.8738 -0.5862 -2.4050 -2.0571 34 FE2 1s -0.3364 -0.3629 -3.4241 -0.0434 1.4729 -0.6395 -1.0618 5.8670 3.3883 3.3913 35 FE2 1s 0.0785 -0.1842 -2.1347 -0.3451 0.9622 -0.0683 0.3121 1.6058 0.2770 0.2577 36 FE2 2px 0.0020 0.0000 0.0000 -0.0034 -0.0042 0.0040 -0.0012 0.0038 0.0012 -0.0058 37 FE2 2px 0.0148 -0.0003 0.0001 -0.0252 -0.0311 0.0298 -0.0092 0.0284 0.0086 -0.0430 38 FE2 2px 0.0062 0.0059 -0.0009 0.0081 -0.0165 0.0216 -0.0072 0.0199 0.0026 -0.0258 39 FE2 2px -0.3293 -0.3478 0.0048 -0.0852 0.3681 -0.3854 0.1856 -0.4949 -0.0633 0.6232 40 FE2 2px 1.1193 -0.4143 0.1200 -1.4908 -0.6746 -0.4046 -0.2067 0.0546 0.2278 -0.2908 41 FE2 2pz 0.0014 0.0008 -0.0024 -0.0028 0.0109 0.0031 -0.0010 -0.0024 0.0029 -0.0050 42 FE2 2pz 0.0102 0.0056 -0.0176 -0.0206 0.0803 0.0228 -0.0072 -0.0179 0.0217 -0.0369 43 FE2 2pz 0.0090 0.0042 -0.0030 -0.0002 0.0143 0.0058 0.0140 -0.0464 -0.0198 -0.0119 44 FE2 2pz -0.1794 -0.1114 0.1200 0.1090 -0.7153 -0.2516 -0.1183 1.1828 0.0062 0.6796 45 FE2 2pz 0.1271 -0.1183 -2.9794 -0.6239 2.0077 0.2391 -0.9715 2.3756 0.9994 0.7284 46 FE2 3d0 -0.0038 0.0047 0.0750 0.0062 0.0136 0.0011 0.0219 -0.0218 0.0312 0.0005 47 FE2 3d0 0.0017 0.0068 0.0361 0.0006 0.0713 -0.0039 0.0510 0.0039 -0.0450 -0.0096 48 FE2 3d0 -0.0598 -0.1266 -0.4939 -0.2953 -0.8442 0.1772 -1.1758 1.0673 0.5694 0.1789 49 FE2 3d1+ -0.0024 0.0507 0.0001 0.0076 0.0047 -0.0118 0.0049 -0.0057 -0.0027 0.0159 50 FE2 3d1+ -0.0344 0.0012 -0.0033 0.0098 -0.0022 0.0065 -0.0009 0.0020 0.0037 -0.0130 51 FE2 3d1+ 0.0515 -0.3177 0.0551 -0.2620 0.0287 -0.0502 -0.0975 0.0500 0.0359 -0.1279 52 FE2 3d2+ 0.0479 -0.0311 0.0043 -0.0105 -0.0012 -0.0081 -0.0075 0.0033 -0.0020 -0.0025 53 FE2 3d2+ -0.0156 -0.0304 0.0039 -0.0046 -0.0014 0.0105 -0.0112 0.0117 0.0042 -0.0123 54 FE2 3d2+ 0.3692 0.3361 -0.0678 0.0846 -0.0123 -0.2301 0.1491 -0.2117 0.0003 0.2245 55 FE2 4f0 -0.0008 0.0003 0.0021 0.0005 0.0006 -0.0003 0.0014 0.0000 -0.0015 -0.0005 56 FE2 4f1+ -0.0012 0.0005 0.0002 -0.0019 -0.0013 0.0009 0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0013 -0.0014 0.0005 -0.0014 -0.0008 0.0007 0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 0.0000 -0.0001 0.0000 -0.0001 -0.0008 0.0008 59 H1 1s -0.0292 -0.0493 -0.0148 0.0046 -0.0111 0.0142 0.0298 -0.0024 -0.0786 -0.0043 60 H1 1s 0.2927 0.2999 0.0528 -0.1425 -0.1321 -0.1036 0.1108 0.1158 -0.2530 -0.2072 61 H23 1s 0.0055 0.0405 -0.0241 0.0032 -0.0498 -0.0496 0.0180 0.0238 -0.1366 -0.0497 62 H23 1s -0.2032 -0.2759 0.0492 0.1165 0.1404 0.0466 0.3589 -0.0404 -0.5710 -0.2697 63 O1 1s -0.0451 -0.0409 -0.0004 0.0278 0.0142 -0.0102 0.0509 -0.0236 -0.0349 0.0017 64 O1 1s 0.0535 0.0374 0.0180 -0.0493 -0.0469 0.0553 -0.1354 0.0891 0.1121 0.0043 65 O1 2px 0.0725 0.1187 0.0278 -0.0141 0.0420 -0.0490 0.0114 -0.0093 0.0613 -0.0701 66 O1 2px 0.0254 0.1271 0.0323 0.0020 0.0342 -0.0824 -0.0432 -0.0238 0.1800 -0.0828 67 O1 2px -1.4877 -1.6598 -0.2011 0.7295 0.0487 0.3187 0.3493 -0.3282 -0.7491 0.9585 68 O1 2pz -0.0174 0.0148 0.0522 0.0512 0.0912 0.0298 -0.0178 0.0398 -0.0554 -0.0476 69 O1 2pz -0.0168 0.0142 0.0794 0.0495 0.2187 0.0396 -0.0145 0.0642 -0.1094 -0.0347 70 O1 2pz 0.2425 -0.3043 -0.4031 -0.3180 -0.6716 -0.7108 0.5281 -1.1153 0.4393 0.2623 71 O1 3d0 -0.0020 0.0014 0.0002 0.0017 0.0020 -0.0028 0.0004 -0.0030 0.0020 0.0027 72 O1 3d1+ 0.0002 -0.0010 -0.0013 -0.0003 -0.0023 -0.0024 0.0048 -0.0067 -0.0014 -0.0049 73 O1 3d2+ 0.0015 0.0018 -0.0013 -0.0029 -0.0025 -0.0007 0.0011 0.0017 -0.0096 -0.0049 74 O23 1s 0.0140 0.0358 0.0113 -0.0236 -0.0423 -0.0138 0.0515 0.0213 -0.0590 -0.0978 75 O23 1s 0.0557 -0.0186 0.0186 0.0598 0.1277 0.0259 -0.1178 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0.0939 99 N3 2px -0.0014 0.0204 0.0864 0.0691 0.1072 0.2326 -0.0111 -0.2960 -0.1479 0.3097 100 N3 2pz 0.0123 0.0319 0.0046 0.0091 -0.0358 0.0750 -0.0554 -0.0883 0.0015 -0.0267 101 N3 2pz 0.0681 0.1063 0.0339 0.0103 -0.0171 0.2086 -0.1029 -0.2263 -0.0021 -0.0870 102 N45 1s 0.0026 -0.0112 -0.0004 0.0115 -0.0758 -0.0062 -0.0040 0.0009 -0.0158 0.0229 103 N45 2px -0.1981 0.1609 0.0326 0.2092 0.1000 -0.0459 -0.0267 0.0250 0.0176 -0.1091 104 N45 2px -0.7239 0.3461 0.0851 0.5919 0.2633 -0.1010 -0.1664 0.0616 0.0515 -0.3991 105 N45 2py 0.1140 -0.1324 0.0896 0.0238 0.0946 -0.0090 0.0205 0.0059 0.0041 -0.1310 106 N45 2py 0.4521 -0.3037 0.1773 0.0212 0.1379 -0.0676 0.0380 -0.1144 -0.0340 -0.3726 107 N45 2pz 0.0728 -0.0781 0.2639 0.1470 -0.1833 -0.0816 -0.0411 0.0328 0.0663 0.0253 108 N45 2pz 0.1413 -0.2879 0.6890 0.5268 -1.3657 -0.2728 -0.5475 0.5050 0.5277 0.0521 109 N6 1s -0.0021 0.0062 0.0004 0.0143 -0.0239 -0.0130 0.0045 -0.0111 -0.0161 0.0343 110 N6 2px 0.0131 -0.0358 -0.0431 0.1699 -0.0106 -0.0562 -0.0554 0.0044 0.0046 0.0538 111 N6 2px 0.0276 -0.0812 -0.0991 0.5572 0.0945 -0.2719 -0.0717 -0.0462 0.0043 0.3713 112 N6 2pz -0.0980 0.0721 0.1214 -0.0806 -0.0846 0.0381 0.0587 -0.0293 0.0035 0.0911 113 N6 2pz -0.2982 0.1763 0.3217 -0.2686 -0.4972 0.0788 0.0572 0.0021 0.0919 0.4649 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0493 0.0750 0.0886 0.1122 0.1213 0.1560 0.1598 0.1958 0.2024 0.2184 1 FE1 1s -0.0328 -0.0085 -0.0635 -0.0024 0.0809 -0.0300 0.0299 -0.0048 0.0107 -0.0071 2 FE1 1s -0.0639 -0.0166 -0.1217 0.0046 0.1602 -0.0354 0.0442 0.0044 0.0133 -0.0119 3 FE1 1s -0.1075 -0.0318 -0.2283 -0.0512 0.2634 -0.2098 0.1693 -0.0740 0.0696 -0.0335 4 FE1 1s 0.7489 0.7456 1.8074 1.3077 -0.1672 2.7605 -1.9368 0.1319 -0.4046 0.1695 5 FE1 1s -1.6937 4.5793 5.2349 4.8636 6.3671 -5.1401 4.6939 4.3879 2.5602 -2.3032 6 FE1 1s -0.2167 0.5314 0.5451 0.5158 0.3852 -0.3797 0.3969 0.3447 0.0137 -0.1019 7 FE1 2px 0.0020 0.0045 -0.0028 0.0027 0.0003 -0.0100 -0.0128 -0.0033 -0.0059 -0.0004 8 FE1 2px 0.0143 0.0328 -0.0204 0.0198 0.0025 -0.0731 -0.0930 -0.0237 -0.0430 -0.0026 9 FE1 2px 0.0139 0.0313 -0.0298 0.0265 -0.0051 -0.0548 -0.0713 -0.0183 -0.0461 -0.0183 10 FE1 2px -0.2105 -0.7919 0.6534 -0.3793 0.1990 0.6911 0.9882 0.1847 0.7413 0.2836 11 FE1 2px -0.5101 0.4185 0.7005 -0.6440 0.3786 -0.5319 -0.7823 0.1531 -0.0220 -0.5163 12 FE1 2pz -0.0008 -0.0004 -0.0026 -0.0022 -0.0008 -0.0108 0.0094 0.0007 -0.0007 -0.0005 13 FE1 2pz -0.0058 -0.0028 -0.0189 -0.0159 -0.0062 -0.0784 0.0682 0.0050 -0.0052 -0.0036 14 FE1 2pz -0.0221 0.0152 0.0015 0.0100 0.0225 -0.0799 0.0690 0.0414 -0.0178 -0.0070 15 FE1 2pz 0.3410 -0.6554 -0.1362 -0.8441 -1.7161 0.8390 -0.9742 -0.7285 0.4699 0.2156 16 FE1 2pz 0.7592 -1.5393 -1.6222 -1.4779 -1.4197 1.2266 -1.2062 -1.3475 -0.4079 0.4872 17 FE1 3d0 -0.0064 0.0185 0.0207 0.0267 0.0535 0.0391 -0.0244 -0.0876 0.0386 -0.0056 18 FE1 3d0 0.0076 0.0553 0.0715 0.0521 0.0529 0.0284 -0.0141 -0.1206 0.0447 -0.0036 19 FE1 3d0 -0.4349 -0.2266 -0.9312 -0.0435 0.3018 -0.3140 0.4540 3.0057 -1.7393 0.0822 20 FE1 3d1+ 0.0197 0.0006 -0.0012 -0.0062 0.0030 -0.0390 -0.0391 -0.0048 0.0028 -0.0311 21 FE1 3d1+ 0.0212 0.0112 0.0007 -0.0299 0.0072 0.0117 0.0290 0.0033 0.0472 -0.0241 22 FE1 3d1+ -0.2740 -0.0888 0.0080 0.0946 -0.0913 0.1565 0.0132 -0.0528 -0.2279 -0.3352 23 FE1 3d2+ 0.0075 0.0170 -0.0023 0.0008 -0.0005 0.0149 0.0281 0.0109 0.0482 -0.0012 24 FE1 3d2+ 0.0268 0.0122 -0.0055 0.0183 0.0015 -0.0230 0.0006 0.0104 0.0428 0.0489 25 FE1 3d2+ -0.5389 -0.1723 0.1171 -0.1333 -0.0432 -0.0094 -0.3692 0.0173 -0.6973 -0.1649 26 FE1 4f0 -0.0012 0.0009 -0.0003 0.0010 0.0017 0.0009 0.0004 0.0017 -0.0008 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0001 0.0005 -0.0012 0.0001 -0.0004 -0.0005 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0003 0.0005 0.0009 0.0007 0.0012 0.0017 29 FE1 4f3+ -0.0002 -0.0004 -0.0005 0.0006 0.0015 0.0015 -0.0014 -0.0010 0.0006 0.0000 30 FE2 1s -0.0204 0.0206 0.0219 0.0272 0.0088 0.0126 -0.0068 -0.0176 -0.0107 0.0057 31 FE2 1s -0.0452 0.0424 0.0472 0.0633 0.0286 0.0397 -0.0265 -0.0447 -0.0158 0.0131 32 FE2 1s -0.0551 0.0691 0.0656 0.0606 -0.0194 -0.0226 0.0359 -0.0239 -0.0678 0.0145 33 FE2 1s 0.3551 -0.2967 -0.3523 0.1127 1.2416 1.7002 -1.5010 -1.0685 1.2813 -0.1281 34 FE2 1s 0.7088 -4.8079 -6.2808 -5.3351 -6.0371 3.4781 -3.4363 -3.7428 -2.8390 2.2326 35 FE2 1s 0.4254 -0.5109 -0.3605 -0.5765 -0.7107 0.2421 -0.2813 -0.5482 -0.0481 0.1310 36 FE2 2px 0.0016 -0.0106 -0.0002 0.0166 -0.0020 -0.0014 0.0007 -0.0029 -0.0037 -0.0022 37 FE2 2px 0.0118 -0.0785 -0.0017 0.1228 -0.0148 -0.0104 0.0051 -0.0216 -0.0278 -0.0165 38 FE2 2px -0.0092 -0.0529 -0.0020 0.0669 -0.0160 -0.0077 -0.0062 -0.0109 -0.0143 -0.0399 39 FE2 2px 0.2246 1.2692 -0.2329 -1.3225 0.1948 0.1556 0.0036 0.1842 0.2270 0.7413 40 FE2 2px 1.0017 0.1111 -0.3944 0.5106 -0.0407 0.5933 0.7654 -0.0613 -0.0713 -0.0905 41 FE2 2pz -0.0003 -0.0003 -0.0015 0.0039 0.0115 0.0091 -0.0072 0.0038 0.0040 -0.0022 42 FE2 2pz -0.0026 -0.0021 -0.0115 0.0288 0.0852 0.0678 -0.0531 0.0279 0.0296 -0.0163 43 FE2 2pz -0.0099 0.0383 0.0350 0.0546 0.0706 0.0251 -0.0101 0.0180 -0.0013 -0.0075 44 FE2 2pz 0.2170 -0.6007 -0.3880 -0.8648 -1.3466 0.2071 -0.4189 -1.5627 0.4740 0.2615 45 FE2 2pz 0.6066 -1.5247 -1.6404 -1.6911 -1.9953 0.9706 -1.0060 -1.1799 -0.5584 0.5585 46 FE2 3d0 -0.0113 0.0215 0.0040 0.0210 0.0463 0.0112 0.0028 -0.0495 -0.0107 0.0040 47 FE2 3d0 0.0175 0.0270 0.0203 0.0189 0.0144 0.0406 -0.0180 -0.0536 -0.0071 0.0054 48 FE2 3d0 0.1150 -1.1156 -0.4289 -0.9871 -1.2663 -0.2559 -0.4053 0.5052 1.2677 -0.1849 49 FE2 3d1+ -0.0154 0.0127 0.0154 -0.0446 0.0160 0.0029 -0.0080 -0.0103 -0.0482 0.0350 50 FE2 3d1+ 0.0023 -0.0359 -0.0134 0.0462 -0.0077 0.0037 -0.0044 -0.0161 -0.0521 0.0084 51 FE2 3d1+ 0.3563 0.2636 0.0839 0.1459 0.0857 -0.2840 -0.0306 0.3945 1.4199 0.3547 52 FE2 3d2+ 0.0022 0.0238 0.0116 -0.0128 0.0049 -0.0265 -0.0183 0.0164 0.0883 -0.0243 53 FE2 3d2+ 0.0222 0.0073 -0.0071 0.0327 -0.0104 -0.0317 -0.0213 0.0201 0.0609 0.0333 54 FE2 3d2+ -0.1473 -0.3768 -0.1845 -0.1073 -0.0036 0.7835 0.6212 -0.4400 -2.0080 0.4770 55 FE2 4f0 0.0006 0.0006 0.0010 0.0010 -0.0004 -0.0005 0.0009 0.0008 -0.0012 0.0002 56 FE2 4f1+ -0.0002 -0.0001 -0.0009 0.0016 -0.0010 0.0001 0.0000 -0.0004 0.0002 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0010 0.0015 -0.0008 0.0002 -0.0004 -0.0005 -0.0012 -0.0028 58 FE2 4f3+ 0.0000 0.0011 0.0007 0.0019 0.0021 0.0018 -0.0015 -0.0004 0.0010 -0.0004 59 H1 1s -0.0079 0.0022 -0.0005 -0.0265 -0.0859 -0.0234 0.0344 0.0293 0.0020 -0.1579 60 H1 1s 0.0777 0.0208 0.0728 -0.2887 -0.8017 -0.2207 0.5182 0.0920 -0.1563 -2.1767 61 H23 1s 0.0673 -0.0195 0.0340 -0.0407 -0.1084 -0.0830 0.0408 0.0686 -0.0447 0.1694 62 H23 1s 0.4540 -0.0640 0.3653 -0.2983 -0.9133 -1.1024 0.5104 0.3483 -0.2354 2.2056 63 O1 1s 0.0087 0.0041 0.0230 -0.0472 -0.0742 -0.0117 0.0573 -0.0086 0.0192 -0.0243 64 O1 1s 0.0044 -0.0901 -0.1431 0.5185 0.3986 0.0893 -0.5998 -0.0501 -0.0435 0.1944 65 O1 2px 0.0585 0.0159 0.0424 -0.0422 -0.0017 -0.0163 0.0055 0.0026 0.0436 0.2180 66 O1 2px 0.1056 -0.0089 0.0394 -0.1285 0.0696 -0.0354 0.0214 0.1138 0.1678 0.7133 67 O1 2px -0.3568 -0.2999 -0.4106 0.5488 0.6347 0.4195 -0.9098 0.2371 0.5458 1.7577 68 O1 2pz -0.0530 -0.0077 0.0338 -0.0765 0.0821 -0.0852 -0.0169 0.0315 -0.0221 -0.0001 69 O1 2pz -0.0950 0.0080 0.1712 -0.1447 0.1849 -0.1997 -0.0412 0.0871 -0.0595 0.0201 70 O1 2pz 0.8311 0.7550 -3.0133 -0.3233 -0.9622 1.4024 0.1527 -0.4606 -1.7769 0.8699 71 O1 3d0 -0.0001 -0.0005 0.0009 -0.0018 0.0077 0.0140 -0.0035 -0.0028 -0.0071 0.0069 72 O1 3d1+ 0.0008 0.0062 -0.0147 -0.0041 0.0025 -0.0031 -0.0008 -0.0019 0.0000 -0.0009 73 O1 3d2+ 0.0020 -0.0007 0.0006 -0.0021 -0.0078 0.0015 -0.0021 0.0058 -0.0045 -0.0161 74 O23 1s 0.0677 0.0058 0.0639 -0.0096 -0.1171 -0.0987 0.0284 -0.0580 -0.0423 0.0355 75 O23 1s -0.2739 0.0447 -0.1666 -0.0821 0.7893 1.0170 -0.2808 0.2326 0.2754 -0.2668 76 O23 2px 0.0703 0.0097 0.0247 -0.0087 0.1124 0.0241 -0.0318 -0.0244 -0.1911 0.0631 77 O23 2px 0.1914 0.0572 0.1389 -0.0801 0.2116 0.1030 -0.0092 -0.1158 -0.4609 0.1993 78 O23 2px -1.4972 -0.9086 -0.4113 0.7168 -1.4796 -0.9035 0.3706 -0.6300 -1.4433 1.4422 79 O23 2py -0.0273 0.0217 -0.0279 0.0124 0.0779 -0.0022 0.0120 0.0881 0.1602 0.2021 80 O23 2py 0.0465 0.1393 0.0901 0.0511 0.1200 -0.0599 0.0517 0.0876 0.4830 0.6845 81 O23 2py 0.8363 0.5633 0.6150 -0.6278 -0.8558 -1.7297 0.9931 -0.2238 0.8964 1.3224 82 O23 2pz 0.0538 0.0008 -0.1231 0.0808 0.0565 -0.0279 0.1441 0.0777 -0.0007 -0.0318 83 O23 2pz 0.1476 0.0959 -0.1487 0.2331 0.0704 -0.0424 0.3148 0.2021 -0.0283 -0.0852 84 O23 2pz -1.6208 -2.5539 -1.2172 -1.7975 -0.3406 0.5901 -1.6412 -0.3400 -1.3266 0.5444 85 O23 3d2- 0.0077 -0.0019 0.0031 -0.0113 -0.0096 0.0037 0.0025 0.0192 0.0114 0.0148 86 O23 3d1- 0.0059 0.0143 0.0082 0.0012 -0.0108 0.0004 -0.0114 0.0037 -0.0005 -0.0029 87 O23 3d0 -0.0003 0.0015 -0.0002 0.0107 0.0118 0.0125 -0.0178 -0.0046 0.0145 -0.0088 88 O23 3d1+ 0.0057 0.0006 0.0035 0.0081 -0.0073 0.0097 0.0070 0.0019 -0.0060 0.0019 89 O23 3d2+ 0.0004 0.0079 0.0025 -0.0099 0.0105 0.0051 0.0090 -0.0023 0.0178 -0.0092 90 N12 1s -0.0011 -0.0139 -0.0554 -0.0201 0.0280 -0.0514 -0.0264 -0.0264 -0.0171 0.0045 91 N12 2px 0.1416 -0.1856 0.1218 0.0461 0.0058 -0.0562 -0.0714 0.0303 0.0187 -0.0409 92 N12 2px 0.5719 -0.8506 0.4661 0.1313 -0.0535 -0.0767 -0.2766 0.5005 0.2632 -0.1420 93 N12 2py 0.0959 0.0689 0.0600 -0.0120 -0.0568 0.0804 -0.0270 0.0800 -0.0653 0.0350 94 N12 2py 0.1750 0.0656 0.1387 -0.2071 -0.4469 0.9458 -0.0300 0.9927 -0.5485 0.0379 95 N12 2pz -0.1178 0.0543 0.0115 0.0435 -0.1292 0.0546 -0.0035 -0.1586 0.0262 0.0871 96 N12 2pz -0.3014 0.1861 0.2508 0.0845 -0.7784 0.8279 -0.0030 -1.5788 0.7767 0.3694 97 N3 1s -0.0055 -0.0205 -0.0273 -0.0061 0.0065 0.0253 0.0528 -0.0066 0.0126 0.0012 98 N3 2px 0.1464 -0.0866 -0.0377 -0.0406 0.0703 -0.0522 0.0121 -0.0537 0.0193 -0.0089 99 N3 2px 0.4479 -0.3780 0.0077 -0.2004 0.4618 -0.1561 0.4969 -0.5981 0.4138 -0.1615 100 N3 2pz 0.0780 0.0066 0.0730 -0.0412 -0.0030 -0.0016 -0.0552 -0.0952 0.0137 -0.0587 101 N3 2pz 0.2765 0.0456 0.2978 -0.1179 -0.1235 -0.0995 -0.6789 -0.7144 0.0586 -0.1257 102 N45 1s 0.0088 0.0070 0.0297 0.0622 0.0005 -0.0125 0.0404 -0.0140 -0.0050 0.0147 103 N45 2px 0.1067 0.0462 -0.1351 0.0318 -0.0490 -0.0069 -0.0518 0.0450 0.1033 -0.0518 104 N45 2px 0.4717 0.3850 -0.5943 0.2361 -0.1958 -0.2393 -0.4461 0.5282 1.2611 -0.4096 105 N45 2py 0.0207 -0.0944 -0.0234 -0.1358 0.0171 0.0543 -0.0273 0.0393 0.0064 0.0215 106 N45 2py -0.1508 -0.4118 -0.0556 -0.9132 0.2561 0.4829 -0.1637 0.3437 -0.5107 0.0494 107 N45 2pz 0.0385 -0.0166 -0.0527 -0.0062 -0.0278 0.0525 -0.0159 0.0285 -0.0383 -0.0402 108 N45 2pz 0.2380 -0.7888 -0.6383 -0.2609 -0.7428 0.2837 -0.1075 0.0984 -0.1068 -0.0939 109 N6 1s -0.0219 0.0361 0.0241 -0.0298 0.0047 -0.0197 -0.0086 -0.0044 0.0022 -0.0138 110 N6 2px 0.0194 0.0726 0.0321 0.0055 0.0168 -0.0090 0.0262 -0.0169 -0.0423 0.0257 111 N6 2px 0.0376 0.5208 0.1475 -0.3173 0.0524 -0.0164 0.1614 -0.3307 -0.4266 0.0290 112 N6 2pz -0.1012 -0.0449 -0.0095 -0.0241 -0.0306 -0.0162 -0.0480 0.0387 0.0374 0.0637 113 N6 2pz -0.4259 -0.2075 -0.1174 -0.5957 -0.3381 -0.2052 -0.4042 0.2579 0.6453 0.1339 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2623 0.2808 0.3088 0.3449 0.3683 0.3836 0.6467 0.7153 0.7868 0.7980 1 FE1 1s -0.0039 0.0020 0.0189 -0.0132 0.0895 0.0368 0.0319 -0.0031 0.0033 -0.0066 2 FE1 1s -0.0024 -0.0014 0.0393 -0.0235 0.1624 0.0653 0.0941 -0.0070 -0.0030 -0.0017 3 FE1 1s -0.0363 0.0302 0.0607 -0.0602 0.3954 0.1685 -0.0025 -0.0089 0.0599 -0.0748 4 FE1 1s 0.4818 -0.3930 -0.0282 0.3638 -2.5178 -1.8357 0.3606 0.0515 -0.8808 -0.3877 5 FE1 1s -2.4044 3.2012 0.9235 1.9956 -4.0222 12.4991 1.9303 -0.3083 3.5283 2.8418 6 FE1 1s -0.0759 0.1909 -0.3051 0.1913 -0.3383 0.7499 -0.0645 -0.0383 0.0674 0.0103 7 FE1 2px 0.0012 -0.0013 0.0000 -0.0177 -0.0031 0.0041 0.0022 0.0040 -0.0136 0.0057 8 FE1 2px 0.0090 -0.0094 0.0001 -0.1299 -0.0231 0.0302 0.0162 0.0296 -0.1015 0.0429 9 FE1 2px 0.0347 -0.0025 0.0012 -0.1370 -0.0256 0.0229 -0.0081 -0.0166 0.0636 -0.0299 10 FE1 2px -1.0091 -0.6746 -0.0643 2.2027 0.4336 -0.3701 0.0742 0.3678 -0.2655 0.1274 11 FE1 2px 0.0755 0.4595 -0.0475 1.0562 0.2331 -0.5549 -0.1105 -0.3397 0.3942 -0.1692 12 FE1 2pz -0.0016 0.0015 -0.0034 0.0029 -0.0170 0.0050 0.0127 -0.0006 -0.0081 -0.0044 13 FE1 2pz -0.0119 0.0109 -0.0250 0.0210 -0.1243 0.0366 0.0942 -0.0047 -0.0606 -0.0327 14 FE1 2pz -0.0107 0.0103 -0.0414 0.0329 -0.1719 -0.0116 -0.0663 0.0075 0.0366 0.0802 15 FE1 2pz 0.0224 -0.0754 1.4746 -0.6471 3.3010 0.4234 0.4765 -0.0928 0.3906 -0.1754 16 FE1 2pz 0.4404 -0.7169 0.1166 -0.5641 1.0071 -2.9363 -0.5188 0.1129 -0.6357 -0.6615 17 FE1 3d0 -0.0077 0.0218 -0.0595 0.0260 -0.0558 0.0612 -0.1471 0.0162 0.1036 0.3159 18 FE1 3d0 -0.0008 0.0196 -0.0851 0.0037 0.0206 0.0258 0.2024 -0.0217 -0.1447 -0.4671 19 FE1 3d0 0.4423 -0.8787 -0.6604 -0.2004 -1.0038 -2.9706 -1.2641 0.2419 -0.9857 0.2156 20 FE1 3d1+ 0.0840 0.0103 0.0047 0.0134 -0.0014 0.0037 -0.0111 -0.0245 0.1501 -0.0962 21 FE1 3d1+ 0.0854 -0.0063 0.0009 0.0536 0.0152 -0.0173 0.0555 0.0882 -0.4664 0.2448 22 FE1 3d1+ -1.6326 0.9201 -0.1068 -2.3246 -0.2872 -0.1154 -0.1304 -0.5072 0.7429 -0.3288 23 FE1 3d2+ 0.0687 -0.0730 -0.0036 -0.0050 -0.0102 0.0001 0.0012 0.0540 -0.0226 -0.0053 24 FE1 3d2+ 0.0999 -0.0845 0.0057 -0.0055 -0.0099 0.0381 -0.0250 -0.1108 0.1702 -0.0341 25 FE1 3d2+ -2.2048 1.9971 -0.0225 0.5704 0.3289 -0.5659 0.0386 -0.2954 -0.1541 -0.0361 26 FE1 4f0 0.0003 -0.0006 -0.0027 -0.0007 0.0021 -0.0012 -0.0037 0.0005 0.0011 0.0044 27 FE1 4f1+ -0.0002 0.0004 -0.0003 -0.0032 -0.0004 -0.0007 -0.0005 0.0007 0.0017 -0.0015 28 FE1 4f2+ -0.0003 0.0013 0.0001 0.0038 0.0010 -0.0005 0.0003 0.0007 -0.0008 0.0001 29 FE1 4f3+ 0.0010 -0.0007 0.0006 -0.0005 0.0032 0.0000 0.0004 -0.0001 -0.0003 -0.0011 30 FE2 1s 0.0060 0.0014 -0.0962 0.0003 -0.0010 -0.0224 0.0114 0.0015 -0.0044 0.0024 31 FE2 1s 0.0112 0.0049 -0.2027 -0.0016 0.0005 -0.0608 0.0744 0.0031 0.0182 0.0405 32 FE2 1s 0.0262 -0.0044 -0.3360 0.0098 -0.0158 -0.0251 -0.1807 0.0075 -0.1419 -0.1438 33 FE2 1s -0.1647 0.2428 2.6365 0.1134 -0.1835 0.8155 1.8338 -0.1748 0.9607 0.3035 34 FE2 1s 2.1668 -3.1506 -0.8005 -2.0861 3.9078 -12.3880 -2.3351 0.3548 -3.6102 -2.8154 35 FE2 1s 0.0997 -0.1867 0.0765 -0.1946 0.5710 -0.7206 -0.1431 0.0391 -0.0534 -0.0239 36 FE2 2px -0.0098 -0.0112 -0.0004 0.0127 0.0029 -0.0013 0.0000 -0.0187 -0.0041 0.0014 37 FE2 2px -0.0729 -0.0836 -0.0032 0.0947 0.0213 -0.0099 -0.0004 -0.1422 -0.0313 0.0108 38 FE2 2px -0.0473 -0.0385 -0.0008 0.0641 0.0113 -0.0054 0.0018 0.0956 0.0196 -0.0085 39 FE2 2px 0.7472 0.2984 0.0140 -1.9436 -0.4236 0.3707 -0.0623 -0.4207 0.2172 -0.0687 40 FE2 2px 0.7843 0.8167 0.0346 -0.6848 -0.1104 -0.0462 0.0383 0.6515 -0.1022 0.0853 41 FE2 2pz -0.0003 0.0024 -0.0119 0.0028 -0.0027 0.0153 -0.0239 0.0009 -0.0073 -0.0015 42 FE2 2pz -0.0019 0.0179 -0.0888 0.0207 -0.0203 0.1147 -0.1811 0.0068 -0.0553 -0.0117 43 FE2 2pz 0.0064 0.0079 -0.1428 0.0122 -0.0318 0.0052 0.0938 -0.0047 0.0110 -0.0268 44 FE2 2pz -0.1097 -0.0787 3.1422 -0.4174 1.4640 -0.3893 0.4556 -0.0726 0.3273 -0.1532 45 FE2 2pz 0.5237 -0.7681 -0.0923 -0.5527 1.3031 -2.9596 -0.0715 0.0663 -0.3143 -0.1217 46 FE2 3d0 0.0146 -0.0193 0.0718 -0.0220 0.1151 -0.0994 -0.1336 0.0252 0.1435 0.3629 47 FE2 3d0 0.0143 -0.0049 -0.0704 0.0042 -0.0023 0.0677 0.2546 -0.0526 -0.3178 -0.7880 48 FE2 3d0 -0.7607 0.7779 1.9065 0.1071 -0.1895 3.0253 0.4524 -0.0928 1.5521 1.6724 49 FE2 3d1+ 0.0130 -0.0497 0.0055 -0.0141 -0.0083 0.0395 -0.0039 -0.1949 -0.0977 0.1226 50 FE2 3d1+ -0.0196 -0.0285 0.0019 0.0416 0.0061 0.0125 0.0148 0.6504 0.2709 -0.2767 51 FE2 3d1+ -0.3913 1.6232 -0.1576 -1.7965 -0.1343 -0.7276 -0.0872 -1.0636 -0.1507 0.2107 52 FE2 3d2+ -0.0427 -0.0176 -0.0155 -0.0125 0.0077 -0.0715 -0.0102 -0.0460 0.1028 -0.1676 53 FE2 3d2+ -0.0452 0.0040 0.0019 0.0083 -0.0086 0.0677 0.0260 0.2458 -0.1927 0.3513 54 FE2 3d2+ 1.7721 0.3248 0.2632 -0.0149 -0.1637 0.8508 0.0274 -0.0727 0.0104 -0.2871 55 FE2 4f0 0.0004 0.0000 -0.0001 0.0002 -0.0041 -0.0029 0.0009 -0.0002 -0.0031 -0.0043 56 FE2 4f1+ 0.0001 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 0.0009 -0.0008 57 FE2 4f2+ -0.0023 -0.0027 -0.0003 0.0019 0.0003 0.0001 0.0000 0.0014 -0.0004 0.0004 58 FE2 4f3+ -0.0003 0.0003 -0.0029 0.0002 -0.0002 0.0008 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0515 0.0242 -0.0381 -0.0124 0.0098 -0.0156 0.0813 0.0732 0.0857 -0.1449 60 H1 1s 0.7594 0.7701 -1.0279 0.0132 1.0311 0.1261 -0.3412 -0.0840 -0.0926 0.2667 61 H23 1s -0.0553 -0.0293 -0.0701 -0.0060 0.0220 0.0683 0.1799 -0.0972 -0.1745 -0.0811 62 H23 1s -0.6537 -0.7147 -2.1347 -0.4020 1.9272 0.8576 -0.7063 0.1486 0.2308 0.1357 63 O1 1s 0.0374 0.0581 0.0097 0.0376 -0.0205 -0.0300 -0.0191 0.0154 0.0114 0.0045 64 O1 1s -0.4708 -0.9247 0.0733 -0.4089 -0.1000 0.1777 -0.0244 0.1450 0.1423 -0.1791 65 O1 2px -0.0495 -0.0616 0.1522 0.0109 -0.1782 -0.0642 0.0746 0.0497 0.0423 -0.0637 66 O1 2px -0.1334 -0.1057 0.4760 0.1214 -0.4972 -0.1317 0.0094 0.0828 0.1000 0.0550 67 O1 2px -1.1255 -1.9803 0.9976 -0.4607 -1.1572 0.1916 0.2569 0.0494 0.0674 0.1051 68 O1 2pz 0.0857 0.0264 0.1111 -0.1601 0.0627 0.0348 0.0101 0.0537 -0.0251 0.0302 69 O1 2pz 0.2370 0.0786 0.2507 -0.5212 0.1405 0.0208 0.0569 0.0400 0.0592 0.0064 70 O1 2pz 2.3430 -1.4712 -0.8192 -0.7418 -0.0014 -2.4784 -0.8007 0.6292 -1.5237 -0.8880 71 O1 3d0 -0.0037 0.0074 0.0023 0.0032 0.0052 0.0048 -0.0235 -0.0009 0.0066 0.0474 72 O1 3d1+ -0.0003 0.0023 0.0102 -0.0091 0.0133 -0.0016 0.0089 0.0227 -0.0028 0.0062 73 O1 3d2+ -0.0010 -0.0048 0.0030 -0.0056 -0.0091 -0.0013 0.0228 0.0168 0.0171 -0.0458 74 O23 1s -0.0402 -0.0604 0.0068 -0.0238 -0.0606 -0.0301 -0.0382 -0.0082 -0.0084 0.0240 75 O23 1s 0.4959 0.9119 0.2621 0.3947 0.0955 -0.1849 0.0053 -0.1490 -0.2747 -0.1419 76 O23 2px -0.1083 -0.0228 -0.1579 -0.0533 0.1711 0.1075 -0.0633 -0.0906 -0.1563 0.1493 77 O23 2px -0.2296 0.0595 -0.4722 -0.0864 0.5028 0.2254 -0.0240 0.1508 0.2389 -0.2435 78 O23 2px -1.2871 -0.6695 -0.9351 -0.4881 0.8514 1.2162 -0.2101 -0.2708 -0.2498 -0.2301 79 O23 2py 0.0333 -0.0402 -0.2780 -0.0262 0.3012 0.0983 -0.1606 0.1241 0.1788 -0.0719 80 O23 2py 0.0947 -0.1116 -0.8468 -0.0242 0.8793 0.2599 -0.0222 -0.0081 -0.1066 -0.0812 81 O23 2py -0.4560 -1.8009 -2.0117 -0.6082 1.5946 0.5321 -0.4591 0.2118 0.1279 -0.1459 82 O23 2pz -0.0907 -0.0522 0.2210 0.1130 0.2138 0.0104 0.0166 -0.0512 0.0413 -0.0100 83 O23 2pz -0.2495 -0.1572 0.5038 0.3694 0.5358 -0.0918 0.1116 -0.0422 0.1213 0.0157 84 O23 2pz -0.3533 -1.1332 -2.2021 -0.3211 0.9185 -7.7169 -1.7607 -0.2831 -2.5486 -1.9252 85 O23 3d2- 0.0076 0.0100 0.0054 0.0107 -0.0108 -0.0079 0.0413 -0.0097 -0.0243 -0.0564 86 O23 3d1- -0.0084 0.0124 -0.0172 -0.0078 -0.0280 0.0059 -0.0094 0.0377 -0.0273 0.0017 87 O23 3d0 0.0064 -0.0074 0.0007 -0.0030 0.0093 -0.0079 -0.0492 0.0089 0.0336 0.0586 88 O23 3d1+ 0.0127 -0.0089 -0.0073 0.0145 -0.0161 0.0165 -0.0081 -0.0148 -0.0048 0.0119 89 O23 3d2+ 0.0132 0.0114 -0.0051 0.0078 0.0102 -0.0154 -0.0270 0.0306 0.0582 -0.0168 90 N12 1s 0.0115 0.0200 -0.0052 0.0493 -0.0092 -0.0171 0.0537 0.0189 -0.0944 0.0231 91 N12 2px 0.0843 -0.0616 -0.0190 0.0538 -0.0487 -0.0758 -0.2147 0.0026 0.1280 0.0143 92 N12 2px 1.1753 -1.1808 0.1116 -0.1129 0.1731 -0.2230 0.1700 0.2968 -0.7238 0.1917 93 N12 2py -0.0472 0.0502 -0.0368 0.0410 -0.0996 -0.1518 -0.4358 -0.1013 0.5309 -0.1187 94 N12 2py -1.0840 0.3248 0.1340 -0.2941 0.4742 -0.9285 0.1801 0.0948 -0.7863 0.0696 95 N12 2pz 0.0702 0.0223 -0.0267 0.0869 -0.0621 -0.0414 -0.2222 -0.0969 0.3318 -0.1163 96 N12 2pz 0.3748 -0.2305 0.0058 0.4316 0.3653 0.7489 0.7842 0.1489 -0.5699 0.0223 97 N3 1s -0.0074 -0.0242 -0.0056 -0.0451 -0.0223 0.0034 0.0072 -0.0231 0.0591 -0.0282 98 N3 2px -0.0259 0.0357 0.0198 0.0187 0.0506 0.0713 0.1308 -0.0761 0.1526 -0.1022 99 N3 2px -0.6588 0.2432 -0.1235 0.0614 -0.1403 0.3718 0.1179 0.1278 -0.2428 0.2188 100 N3 2pz -0.0568 -0.0154 -0.0381 -0.0754 -0.0493 -0.0857 -0.1013 0.1572 -0.3214 0.1494 101 N3 2pz -0.3160 0.5554 -0.0018 -0.2689 0.1996 0.2449 0.3295 -0.3654 0.6059 -0.3765 102 N45 1s 0.0167 0.0430 0.0226 -0.0288 -0.0013 -0.0200 0.0765 -0.0884 0.0275 0.0377 103 N45 2px -0.0332 0.0297 0.0852 -0.0428 -0.0146 0.1324 -0.3134 0.0158 -0.1387 -0.0759 104 N45 2px -0.8045 0.0109 -0.2392 -0.1807 -0.2115 0.1678 0.3663 -0.7282 0.2792 0.4923 105 N45 2py 0.0230 0.0509 0.1669 0.0254 -0.0086 0.2696 -0.5345 0.4890 -0.1497 -0.2444 106 N45 2py 0.4657 -0.1235 -0.1094 0.2711 -0.4597 1.3255 0.6928 -0.5378 0.6388 0.6012 107 N45 2pz -0.0058 -0.0812 -0.1022 0.0053 -0.0164 -0.0267 0.2936 -0.3175 0.1571 0.1724 108 N45 2pz 0.0429 0.0253 0.5765 0.3306 -0.1254 1.0036 -0.6684 0.6715 -0.0559 -0.0364 109 N6 1s -0.0211 -0.0397 0.0111 0.0263 0.0025 0.0032 0.0420 0.0827 0.0343 0.0131 110 N6 2px 0.0492 0.0151 -0.0864 -0.0255 -0.0091 -0.0845 0.3360 0.4046 0.2221 0.0879 111 N6 2px 0.2997 -0.4996 0.1426 -0.0576 0.1752 -0.3352 -0.4240 -0.7437 -0.4394 -0.3846 112 N6 2pz -0.0032 0.0881 -0.0491 -0.0312 -0.0069 -0.0340 0.1556 0.2979 0.0928 0.0921 113 N6 2pz -0.3880 0.2855 0.2169 -0.3378 -0.0904 0.2212 -0.3953 -0.6631 -0.1225 0.0354 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8308 0.8900 0.9921 1.0907 1.1531 1.1758 1.2107 1.2142 1.2462 1.2714 1 FE1 1s 0.0011 0.0013 -0.0019 -0.0019 0.0155 -0.0026 -0.0097 -0.0401 0.0008 -0.0217 2 FE1 1s -0.0530 -0.0315 -0.0113 -0.0061 0.0390 -0.0041 -0.0217 -0.0996 -0.0013 -0.0512 3 FE1 1s 0.2506 0.1591 0.0245 0.0008 0.0455 -0.0127 -0.0361 -0.1032 0.0160 -0.0702 4 FE1 1s -1.3859 -1.2150 -0.1488 0.0231 -0.9825 -0.1234 0.3176 0.9016 -0.0090 0.1909 5 FE1 1s 2.9975 4.0284 0.4449 0.0127 -0.9612 -0.0195 0.0803 1.9243 0.2107 1.6540 6 FE1 1s -0.1044 -0.0528 0.0072 -0.0145 0.1548 -0.1264 -0.0221 -0.1709 -0.0337 0.1467 7 FE1 2px -0.0030 0.0123 0.0009 0.0030 0.0015 -0.0008 0.0054 -0.0017 -0.0001 0.0046 8 FE1 2px -0.0224 0.0923 0.0064 0.0227 0.0111 -0.0059 0.0408 -0.0129 -0.0008 0.0348 9 FE1 2px -0.0008 -0.0441 -0.0008 -0.0102 -0.0020 -0.0092 -0.0250 0.0121 0.0059 -0.0289 10 FE1 2px 0.1504 -0.1112 -0.2071 0.1229 -0.1079 0.2829 -0.1867 -0.0854 0.1334 -0.0261 11 FE1 2px 0.1309 -0.4355 0.1346 0.0016 0.0630 -0.2279 0.2095 0.1073 -0.2494 0.0409 12 FE1 2pz -0.0156 -0.0119 -0.0021 -0.0001 -0.0011 0.0038 0.0020 0.0037 -0.0022 0.0013 13 FE1 2pz -0.1164 -0.0892 -0.0157 -0.0008 -0.0081 0.0290 0.0149 0.0279 -0.0165 0.0096 14 FE1 2pz -0.0048 0.0235 0.0059 0.0019 -0.0133 -0.0084 0.0076 0.0501 0.0081 0.0338 15 FE1 2pz 0.7958 0.5013 0.0691 -0.0377 0.7886 -0.1257 -0.3580 -1.3966 0.0449 -0.6539 16 FE1 2pz 0.1580 -0.2477 -0.0367 0.0244 0.0607 0.1950 -0.0574 -0.2621 -0.0696 -0.3284 17 FE1 3d0 -0.1986 -0.0260 -0.0036 -0.0068 0.0153 -0.0735 -0.0851 -0.3538 -0.0009 -0.1599 18 FE1 3d0 0.3190 0.0525 0.0078 0.0177 -0.1343 0.1451 0.2105 0.8729 0.0026 0.4046 19 FE1 3d0 -1.5080 -1.0771 -0.1647 0.0198 0.1640 0.3592 -0.0602 -0.4452 -0.1988 -0.3431 20 FE1 3d1+ -0.0492 0.0268 -0.3050 -0.0739 -0.1062 0.2805 -0.0602 -0.0535 -0.1308 -0.0050 21 FE1 3d1+ 0.0669 0.0568 0.6279 0.1230 0.2381 -0.6258 0.0937 0.1230 0.3029 -0.0315 22 FE1 3d1+ -0.0686 -0.4130 -0.7741 -0.2873 0.0281 -0.0557 0.2495 0.0454 0.0479 -0.2896 23 FE1 3d2+ -0.0376 0.1154 -0.4094 -0.2310 0.0941 -0.2364 0.0419 0.0615 0.1332 -0.0722 24 FE1 3d2+ 0.0961 -0.3020 0.8592 0.5232 -0.2093 0.5238 -0.0730 -0.1322 -0.3375 0.2192 25 FE1 3d2+ -0.2178 0.2252 -1.1494 -0.6644 0.1257 -0.2927 0.1267 0.0668 0.5154 -0.5981 26 FE1 4f0 -0.0034 -0.0017 -0.0003 0.0001 -0.0025 0.0007 0.0018 0.0065 -0.0001 0.0024 27 FE1 4f1+ -0.0011 0.0008 -0.0007 0.0013 0.0005 -0.0013 0.0003 0.0000 -0.0004 -0.0005 28 FE1 4f2+ -0.0004 0.0014 -0.0018 0.0009 -0.0008 0.0025 0.0014 -0.0012 -0.0013 0.0012 29 FE1 4f3+ 0.0003 -0.0004 0.0002 0.0000 0.0003 -0.0012 -0.0005 -0.0030 0.0004 -0.0027 30 FE2 1s -0.0149 -0.0151 -0.0032 0.0010 -0.0096 0.0109 0.0152 0.0548 -0.0009 0.0209 31 FE2 1s -0.0316 -0.0276 -0.0083 0.0029 -0.0255 0.0323 0.0444 0.1624 0.0037 0.0471 32 FE2 1s -0.0684 -0.0873 -0.0085 0.0010 -0.0128 0.0136 0.0159 0.0453 -0.0323 0.0892 33 FE2 1s 1.0156 0.8069 0.1266 -0.0194 -0.4582 -0.6029 -0.1914 -0.6953 0.2401 -0.5499 34 FE2 1s -2.8643 -3.8252 -0.4531 0.0011 0.5109 -0.0855 -0.1502 -2.1709 -0.3408 -1.5268 35 FE2 1s 0.1116 0.0337 -0.0012 0.0107 0.0577 0.1832 0.0337 0.2329 0.0748 -0.1850 36 FE2 2px -0.0020 0.0070 -0.0062 0.0046 0.0001 0.0014 0.0070 -0.0012 -0.0044 0.0043 37 FE2 2px -0.0153 0.0535 -0.0473 0.0356 0.0006 0.0113 0.0541 -0.0092 -0.0338 0.0330 38 FE2 2px 0.0118 -0.0404 0.0265 -0.0549 -0.0045 -0.0005 -0.0475 0.0033 0.0385 -0.0223 39 FE2 2px -0.0924 0.0567 0.0923 0.5293 -0.0169 0.0765 -0.0452 -0.0338 0.1427 -0.0228 40 FE2 2px 0.1765 -0.2138 0.1683 -0.2902 0.0133 -0.0759 -0.1769 0.1234 -0.4824 -0.0912 41 FE2 2pz -0.0098 -0.0057 -0.0006 0.0001 -0.0031 -0.0003 0.0004 0.0015 0.0002 -0.0007 42 FE2 2pz -0.0749 -0.0433 -0.0045 0.0008 -0.0243 -0.0021 0.0032 0.0112 0.0019 -0.0056 43 FE2 2pz 0.0456 0.0155 0.0020 0.0010 -0.0077 0.0121 0.0191 0.0723 -0.0077 0.0550 44 FE2 2pz 0.6592 0.4072 0.0563 -0.0269 0.0924 -0.4956 -0.3617 -1.4829 0.1177 -0.8273 45 FE2 2pz -0.3684 -0.5328 -0.0582 0.0022 0.1252 0.1107 0.0231 -0.0567 0.1638 -0.6699 46 FE2 3d0 -0.1367 -0.0066 -0.0072 0.0059 -0.1485 0.0121 0.0571 0.2185 -0.0127 0.1232 47 FE2 3d0 0.3019 -0.0108 0.0121 -0.0177 0.3449 -0.0787 -0.1705 -0.6848 0.0325 -0.3817 48 FE2 3d0 0.8390 1.3753 0.1515 -0.0073 0.0173 -0.0734 -0.1072 -0.0305 -0.0831 0.6826 49 FE2 3d1+ 0.1624 -0.1807 0.0639 -0.3951 -0.0557 0.1150 -0.0149 -0.0393 0.0810 -0.0429 50 FE2 3d1+ -0.3368 0.3707 -0.1207 0.9715 0.1305 -0.2731 0.0245 0.1096 -0.2391 0.1120 51 FE2 3d1+ 0.3621 -0.6877 -0.2945 -0.2775 -0.0227 0.0574 0.5626 -0.1323 0.2953 -0.3274 52 FE2 3d2+ -0.2691 0.2725 0.2309 -0.2332 -0.0145 0.0267 -0.0931 0.0023 0.0472 0.0049 53 FE2 3d2+ 0.6377 -0.7042 -0.5354 0.5660 0.0403 -0.0730 0.2363 0.0040 -0.1697 -0.0176 54 FE2 3d2+ -0.8085 1.3986 0.4978 -0.1445 -0.0286 0.0604 -0.8443 0.0906 -0.0034 0.0813 55 FE2 4f0 -0.0002 -0.0018 -0.0004 0.0006 -0.0023 0.0013 0.0026 0.0082 -0.0001 0.0036 56 FE2 4f1+ -0.0001 -0.0008 -0.0016 -0.0037 -0.0009 0.0019 0.0004 -0.0007 -0.0017 -0.0027 57 FE2 4f2+ 0.0008 -0.0018 0.0016 -0.0035 0.0003 -0.0015 -0.0031 0.0011 0.0002 -0.0009 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0006 0.0014 0.0044 0.0005 0.0023 59 H1 1s 0.0251 -0.1156 -0.0915 0.2712 -0.7912 0.0716 -0.3177 -0.2112 0.6985 -0.2720 60 H1 1s 0.1232 -0.0723 0.3549 -0.7893 1.4898 -0.3315 0.6627 0.4506 -1.4918 0.6273 61 H23 1s 0.0528 0.1436 0.0730 -0.2465 -1.1473 -0.8982 0.3382 0.0660 -0.6393 0.0946 62 H23 1s -0.1611 0.1451 -0.3282 0.7508 1.9881 1.9388 -0.7206 -0.2734 1.2482 -0.1080 63 O1 1s -0.0048 -0.0150 -0.0326 0.1264 -0.0267 0.0611 -0.0157 -0.0286 0.0151 -0.0046 64 O1 1s 0.0981 -0.1063 0.0096 0.0322 -0.2142 -0.0181 -0.0599 -0.0755 0.2547 0.0000 65 O1 2px -0.0318 0.0029 -0.0588 0.0232 0.2362 0.0473 0.0290 0.0808 -0.2882 0.0573 66 O1 2px -0.0376 -0.0124 -0.0965 0.3828 -0.2358 0.1399 0.0070 -0.1149 0.1148 -0.0082 67 O1 2px -0.1150 0.0718 -0.2602 0.7727 -0.9084 0.4271 -0.3882 -0.4269 1.0121 -0.2605 68 O1 2pz 0.0166 0.0002 -0.0912 0.0738 0.0167 -0.0739 0.0838 0.1182 0.0238 0.1919 69 O1 2pz 0.1228 0.1307 0.0156 0.1881 0.1417 -0.2118 -0.0647 -0.1816 0.0105 -0.4160 70 O1 2pz -1.5631 -0.8928 0.4652 0.1244 0.0697 0.2210 -0.3636 -0.5178 -0.2218 0.2525 71 O1 3d0 0.0036 -0.0181 0.0209 0.0090 0.0399 -0.0053 0.0201 0.0045 -0.0741 0.0278 72 O1 3d1+ 0.0178 0.0163 -0.0140 0.0494 0.0354 -0.0737 0.0112 -0.0186 0.0194 -0.0236 73 O1 3d2+ 0.0070 -0.0148 -0.0248 0.0544 -0.1113 0.0192 -0.0554 -0.0236 0.0864 -0.0367 74 O23 1s -0.0167 -0.0035 0.0326 -0.1255 0.0186 -0.0851 0.0149 0.0205 -0.0046 -0.0212 75 O23 1s 0.1510 0.1870 -0.0014 -0.0213 -0.3512 -0.2264 0.0537 -0.0094 -0.2726 -0.0143 76 O23 2px 0.0983 -0.0320 0.1368 0.1026 -0.1808 -0.1955 -0.0327 0.0242 -0.0366 -0.0385 77 O23 2px -0.0341 -0.0049 -0.1947 0.0298 0.1085 0.2405 -0.0137 -0.0184 -0.0937 0.0979 78 O23 2px -0.6538 1.4023 -0.6503 0.1704 0.5072 0.7781 -0.5008 -0.1899 1.1013 -0.4506 79 O23 2py -0.0899 0.0813 -0.1473 -0.0229 -0.3574 -0.2045 0.0345 -0.0223 -0.2372 -0.0585 80 O23 2py 0.1686 0.0088 0.0040 0.4184 0.2061 0.3717 0.0427 -0.0394 0.0477 0.1716 81 O23 2py 0.4764 -0.7424 0.0941 0.7610 0.9409 0.9853 -0.1452 -0.0892 0.5390 0.0892 82 O23 2pz -0.0330 0.0009 0.0857 -0.0739 -0.0821 0.1219 -0.0097 0.2145 -0.0900 0.2082 83 O23 2pz 0.3060 0.1909 0.0281 -0.1880 0.0513 0.1468 -0.1442 -0.5802 0.1500 -0.4670 84 O23 2pz -2.5906 -3.7742 -1.0131 -0.1320 0.3977 -0.2427 0.4783 -0.8421 -0.2655 -0.9913 85 O23 3d2- -0.0010 0.0445 -0.0142 -0.0479 -0.1327 -0.1162 0.0473 0.0194 -0.0782 0.0151 86 O23 3d1- -0.0379 0.0034 0.0250 0.0587 0.0061 -0.0393 0.0261 0.0720 0.0062 0.0399 87 O23 3d0 -0.0455 0.0193 -0.0194 -0.0101 0.0574 0.0440 -0.0298 -0.0297 0.0654 -0.0211 88 O23 3d1+ 0.0102 -0.0285 -0.0818 0.0001 0.0038 -0.0245 0.0254 0.0446 0.0096 0.0138 89 O23 3d2+ -0.0611 0.0403 -0.0710 0.0186 0.0798 0.0600 -0.0429 0.0003 0.0253 -0.0121 90 N12 1s -0.0810 -0.0132 -0.0111 -0.0032 -0.0031 0.0117 -0.0010 0.0009 0.0048 -0.0036 91 N12 2px 0.2911 0.1189 0.1758 0.0785 0.1079 -0.2553 -0.2716 0.0386 0.0860 -0.1227 92 N12 2px -0.4295 -0.1539 0.2082 0.1108 0.0821 0.1086 0.1138 -0.1689 -0.1595 0.1193 93 N12 2py 0.5165 0.1248 -0.0645 -0.0838 0.0592 -0.0963 0.2094 -0.2224 -0.0929 0.1176 94 N12 2py -0.8450 -0.4232 -0.4176 -0.1536 0.1952 0.0302 -0.1242 -0.1376 0.2815 -0.4321 95 N12 2pz 0.2947 0.0574 0.1151 0.0241 -0.0795 -0.0765 -0.0173 0.3266 0.1180 -0.0303 96 N12 2pz -0.4960 -0.0994 0.0360 0.0128 -0.0186 -0.1144 -0.0207 -0.1433 0.0418 0.1586 97 N3 1s -0.0289 -0.0707 0.0026 0.0020 0.0068 -0.0191 0.0089 0.0099 -0.0026 0.0048 98 N3 2px -0.1416 -0.2678 -0.0947 -0.0230 -0.1193 0.2106 0.0971 0.0303 -0.2376 0.1178 99 N3 2px 0.2979 0.4505 -0.0971 -0.0822 0.0204 -0.2902 -0.0050 0.1551 0.3641 -0.0871 100 N3 2pz 0.2142 0.4295 -0.0654 0.0186 -0.1862 0.4010 -0.0389 -0.0828 -0.1801 0.0557 101 N3 2pz -0.3202 -0.7694 -0.0925 -0.0712 0.1258 -0.4524 0.1771 0.1471 0.0866 -0.0371 102 N45 1s 0.0144 0.0531 -0.0087 0.0172 0.0050 0.0010 0.0020 -0.0061 0.0184 -0.0051 103 N45 2px -0.0182 -0.1739 -0.0054 -0.0519 0.0030 -0.0561 -0.7123 0.4696 -0.5499 -0.6838 104 N45 2px 0.3408 0.0544 -0.0676 -0.0605 0.0068 0.1178 0.8433 -0.2712 0.5932 0.7293 105 N45 2py -0.1335 -0.1725 0.1832 -0.2263 -0.0793 0.2438 0.6993 0.1233 0.2943 -0.2707 106 N45 2py 0.0750 1.0175 0.1406 0.1236 0.0505 0.0004 -0.7311 0.1650 -0.0974 0.4781 107 N45 2pz 0.0265 0.2600 -0.0087 0.2217 0.0271 0.2324 0.4689 0.4703 0.1354 -0.8399 108 N45 2pz -0.1314 -0.0494 0.0796 -0.0997 0.0519 -0.2161 -0.4829 -0.4311 -0.4103 1.0833 109 N6 1s 0.0256 -0.0100 0.0136 -0.0175 0.0017 -0.0006 -0.0079 0.0034 -0.0099 -0.0075 110 N6 2px 0.1314 -0.0266 0.1852 -0.2306 -0.0083 0.0055 0.1442 -0.1892 -0.2323 -0.2375 111 N6 2px -0.3808 0.0192 -0.0197 0.0806 -0.0448 0.0352 -0.1699 -0.0669 0.3368 0.1469 112 N6 2pz 0.1058 -0.0542 0.0243 -0.2186 0.0112 0.0677 -0.3469 0.3122 0.2754 0.2018 113 N6 2pz -0.1028 -0.0059 -0.0946 0.0956 0.0120 -0.0238 0.3521 -0.3463 -0.1118 -0.0603 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2962 1.3203 1.3259 1.3806 1.4157 1.4452 1.4586 1.6340 2.1091 1 FE1 1s -0.0302 0.0033 0.0024 -0.0044 -0.0069 -0.0001 -0.0025 -0.0007 0.0238 0.0335 2 FE1 1s -0.0770 0.0051 -0.0049 0.0071 -0.0257 -0.0039 -0.0363 -0.0044 0.0198 0.1411 3 FE1 1s -0.0712 0.0242 0.0578 -0.0974 0.0215 0.0196 0.1540 0.0114 0.2769 -0.1541 4 FE1 1s 0.1162 -0.0978 -0.3415 0.5418 -0.0520 -0.0618 -0.8503 -0.0548 -1.7350 0.5915 5 FE1 1s 2.1782 -0.3246 -0.0601 0.3690 0.5605 0.2455 4.7579 0.4136 0.3303 3.4185 6 FE1 1s 0.2343 -0.0430 -0.1536 0.2250 0.0611 0.0095 0.1873 0.0140 0.1159 0.3860 7 FE1 2px -0.0005 -0.0003 -0.0070 -0.0027 0.0080 0.0373 -0.0045 -0.0034 0.0001 0.0004 8 FE1 2px -0.0038 -0.0019 -0.0534 -0.0205 0.0608 0.2866 -0.0348 -0.0258 0.0011 0.0033 9 FE1 2px 0.0031 -0.0166 0.0680 0.0254 -0.0358 -0.2477 0.0332 -0.0271 -0.0010 -0.0040 10 FE1 2px 0.1039 0.0947 -0.3070 -0.0957 -0.0753 0.5241 -0.1374 1.1500 0.0146 0.0061 11 FE1 2px -0.1636 0.4027 0.1981 0.0826 -0.2595 0.1026 -0.0134 -0.1967 -0.0126 -0.0046 12 FE1 2pz -0.0010 -0.0002 0.0016 -0.0025 -0.0042 0.0017 0.0163 0.0003 0.0172 0.0104 13 FE1 2pz -0.0075 -0.0016 0.0124 -0.0195 -0.0320 0.0130 0.1258 0.0021 0.1334 0.0819 14 FE1 2pz 0.0561 -0.0080 -0.0226 0.0376 0.0293 -0.0094 -0.0783 0.0003 -0.2023 -0.0664 15 FE1 2pz -0.7482 0.1500 0.1928 -0.3687 -0.0100 0.0522 0.3151 0.0131 1.1178 -0.9499 16 FE1 2pz -0.4594 0.1253 0.3972 -0.6182 -0.1653 -0.0547 -0.9156 -0.0738 -0.1967 -1.1364 17 FE1 3d0 -0.2057 0.0352 0.0524 -0.0863 -0.0304 -0.0176 -0.2128 -0.0165 0.0895 -0.0299 18 FE1 3d0 0.5158 -0.0913 -0.1261 0.2137 0.0703 0.0426 0.5464 0.0419 -0.1847 0.1735 19 FE1 3d0 -0.5627 0.1453 0.4849 -0.7517 -0.2768 -0.0311 -0.8715 -0.0832 -0.9912 0.1949 20 FE1 3d1+ 0.0212 0.2086 -0.1582 -0.0387 0.2271 0.0554 -0.0222 -0.0170 0.0038 -0.0003 21 FE1 3d1+ -0.0233 -0.5145 0.4592 0.1624 -0.4451 -0.4495 0.0993 -0.0851 -0.0083 0.0007 22 FE1 3d1+ 0.2957 0.6658 0.1313 -0.1026 0.3619 0.0361 -0.0331 -0.7082 -0.0082 -0.0109 23 FE1 3d2+ 0.0732 -0.0421 0.0085 -0.0654 -0.1411 -0.0162 0.0099 -0.0500 -0.0035 -0.0002 24 FE1 3d2+ -0.2116 0.1375 -0.0455 0.1327 0.2884 0.2559 -0.0554 0.2179 0.0080 0.0005 25 FE1 3d2+ 0.6417 0.6339 0.4037 0.1022 -0.1447 -0.3236 -0.0047 0.2937 -0.0008 -0.0036 26 FE1 4f0 0.0030 -0.0001 -0.0006 0.0004 0.0001 0.0016 0.0135 0.0006 0.0079 0.0083 27 FE1 4f1+ -0.0004 0.0004 0.0035 0.0034 -0.0029 -0.0126 0.0015 0.0025 0.0001 -0.0001 28 FE1 4f2+ -0.0008 -0.0005 0.0032 0.0025 0.0018 0.0118 -0.0021 0.0092 0.0003 0.0000 29 FE1 4f3+ -0.0033 0.0000 -0.0002 -0.0006 0.0010 0.0012 0.0090 0.0006 0.0065 0.0040 30 FE2 1s 0.0261 -0.0060 -0.0107 0.0169 -0.0023 -0.0008 -0.0054 -0.0016 0.0367 0.1683 31 FE2 1s 0.0603 -0.0161 -0.0351 0.0534 -0.0029 0.0010 0.0052 -0.0028 0.0782 0.6599 32 FE2 1s 0.1051 -0.0135 0.0063 -0.0008 -0.0232 -0.0182 -0.1208 -0.0117 0.2060 -0.5087 33 FE2 1s -0.6230 0.0711 -0.1900 0.2417 0.2610 0.0919 0.6757 0.0885 -1.5091 -0.0308 34 FE2 1s -1.9998 0.3555 0.3340 -0.7659 -0.6318 -0.2539 -4.7021 -0.4205 -0.1692 -3.9458 35 FE2 1s -0.2716 0.0366 0.0881 -0.1344 -0.0369 -0.0086 -0.1965 -0.0126 0.0489 -0.2792 36 FE2 2px -0.0038 -0.0050 -0.0071 -0.0052 0.0052 0.0464 -0.0056 -0.0065 0.0007 -0.0012 37 FE2 2px -0.0297 -0.0387 -0.0549 -0.0406 0.0407 0.3626 -0.0437 -0.0511 0.0053 -0.0093 38 FE2 2px 0.0240 0.0477 0.0679 0.0520 -0.0407 -0.3539 0.0401 0.1072 -0.0049 0.0113 39 FE2 2px 0.0992 -0.1637 -0.1714 -0.1428 0.1028 0.4349 0.0264 -1.2631 -0.0132 -0.0077 40 FE2 2px -0.1083 -0.0986 0.0776 0.0891 0.1364 0.1823 -0.0424 0.1120 0.0088 -0.0080 41 FE2 2pz -0.0011 0.0002 0.0002 -0.0005 0.0014 0.0023 0.0205 0.0017 -0.0269 -0.1250 42 FE2 2pz -0.0084 0.0015 0.0015 -0.0042 0.0114 0.0178 0.1610 0.0131 -0.2125 -1.0049 43 FE2 2pz 0.0678 -0.0115 -0.0119 0.0227 -0.0113 -0.0160 -0.1307 -0.0121 0.3016 1.2674 44 FE2 2pz -0.9184 0.1657 0.0704 -0.2031 0.1245 0.0641 0.2465 0.0381 -1.0991 -1.6494 45 FE2 2pz -0.9005 0.1025 -0.0162 -0.0401 -0.0802 -0.0385 -0.9632 -0.0742 0.0299 -1.0188 46 FE2 3d0 0.1523 -0.0225 -0.0165 0.0318 0.0081 0.0133 0.1695 0.0100 0.0564 0.0127 47 FE2 3d0 -0.4716 0.0734 0.0546 -0.1044 -0.0238 -0.0361 -0.5032 -0.0301 -0.1205 -0.0773 48 FE2 3d0 0.9743 -0.1065 0.0559 0.0017 0.1262 -0.0041 0.8846 0.0746 -0.9227 -0.1468 49 FE2 3d1+ 0.0621 0.0227 0.0462 0.0390 0.0129 -0.0383 0.0049 0.0066 -0.0003 0.0002 50 FE2 3d1+ -0.1632 -0.1276 -0.2046 -0.1655 -0.0065 0.3652 -0.0305 -0.2247 0.0009 -0.0011 51 FE2 3d1+ 0.3123 0.3474 -0.0531 -0.2015 0.1946 -0.0257 -0.0352 -0.7090 -0.0161 -0.0174 52 FE2 3d2+ 0.0210 -0.0380 -0.0372 -0.0086 -0.0587 -0.0129 0.0098 0.0389 -0.0011 0.0022 53 FE2 3d2+ -0.0706 0.0716 0.0747 -0.0084 0.2013 0.2099 -0.0474 -0.2461 0.0016 -0.0077 54 FE2 3d2+ -0.0280 -0.5927 0.2822 0.4168 -0.3310 -0.4145 0.1948 -0.1849 0.0098 0.0171 55 FE2 4f0 0.0045 -0.0004 -0.0005 0.0008 0.0013 0.0016 0.0164 0.0011 -0.0103 -0.0005 56 FE2 4f1+ 0.0014 0.0024 0.0034 0.0029 0.0018 -0.0147 0.0012 0.0025 0.0000 -0.0002 57 FE2 4f2+ 0.0011 0.0015 -0.0045 -0.0030 -0.0036 -0.0120 0.0006 0.0146 0.0001 0.0005 58 FE2 4f3+ 0.0022 -0.0004 -0.0013 0.0024 -0.0008 -0.0015 -0.0111 -0.0008 0.0084 0.0104 59 H1 1s 0.2748 -0.2103 0.0536 0.1048 -0.1682 -0.2438 0.0341 0.0456 0.2924 -0.0446 60 H1 1s -0.6238 0.4957 0.3517 -0.1714 0.3233 -0.6882 0.0943 0.0293 1.0481 -0.1370 61 H23 1s -0.4905 0.2363 -0.1231 -0.0241 0.1953 0.2554 -0.0846 -0.0542 0.5866 -0.0919 62 H23 1s 1.2281 -0.5333 0.0542 -0.3985 -0.5996 0.6550 0.1370 -0.0597 2.0860 -0.2549 63 O1 1s 0.0048 0.0089 -0.1202 -0.0438 0.0449 0.0611 -0.0443 0.0102 -0.2856 0.2669 64 O1 1s 0.0700 -0.1186 -0.0060 -0.0626 -0.0314 0.1791 -0.0660 -0.0016 -0.1936 0.4832 65 O1 2px -0.0547 0.1830 0.1103 0.0318 0.0918 -0.7142 0.0957 0.0809 0.5290 -0.0734 66 O1 2px -0.0237 -0.1164 -0.4824 -0.1395 0.0759 1.5575 -0.2300 -0.1781 -1.6249 0.1251 67 O1 2px 0.4942 -0.3525 -0.2742 -0.0759 -0.0965 0.1184 -0.0204 0.0344 -0.7902 0.0555 68 O1 2pz 0.1318 0.0779 -0.0552 0.0996 -0.2152 0.0247 -0.5726 0.7530 0.0102 -0.0475 69 O1 2pz -0.3351 -0.2848 0.2080 -0.2546 0.2481 -0.0588 0.9929 -1.4922 -0.0217 0.0278 70 O1 2pz -0.6731 -0.1002 -0.1532 0.2076 -0.4683 -0.0034 -1.5001 0.3625 -0.0184 -0.3960 71 O1 3d0 -0.0363 0.0283 0.0125 -0.0051 0.0327 0.0550 -0.0194 -0.0073 -0.0069 0.2336 72 O1 3d1+ -0.0255 -0.0288 0.0262 -0.0142 -0.0260 -0.0152 0.0540 -0.1195 0.0047 0.1420 73 O1 3d2+ 0.0407 -0.0126 0.0171 0.0250 -0.0067 -0.0733 0.0101 0.0110 0.0571 0.1098 74 O23 1s -0.0285 -0.0063 0.0952 0.0871 -0.0101 -0.0626 -0.0503 -0.0084 -0.5638 0.5283 75 O23 1s -0.0792 0.1355 0.0425 0.0167 0.0565 -0.1805 -0.0782 -0.0047 -0.3695 0.9531 76 O23 2px -0.0560 0.0877 -0.9346 -0.5504 -0.0652 -0.6325 0.0278 0.0331 -0.5317 0.0729 77 O23 2px 0.0378 -0.0109 1.3723 0.7626 0.1755 1.0723 -0.0537 -0.0670 1.6355 -0.1247 78 O23 2px 0.8967 -0.3574 -0.4209 -0.0864 -0.4972 -0.8208 0.2350 0.1216 0.7892 -0.0268 79 O23 2py -0.1828 0.1707 0.5620 0.5104 0.2503 -0.4577 -0.0026 0.0926 -0.9028 0.1266 80 O23 2py 0.1899 -0.1315 -1.1090 -0.9716 -0.2620 1.1766 -0.0511 -0.2212 2.7993 -0.2184 81 O23 2py 0.2202 -0.2399 -0.0710 -0.0454 0.0807 0.5975 -0.0238 -0.0438 1.3680 -0.0846 82 O23 2pz 0.3238 -0.1858 -0.0751 0.1872 0.0882 -0.2309 -0.9800 -0.8645 0.0091 -0.0965 83 O23 2pz -0.7104 0.5140 0.1132 -0.3790 -0.0373 0.4110 1.6533 1.6918 -0.0116 0.0665 84 O23 2pz -0.4009 0.2514 0.0602 -0.2662 -0.1627 -0.2756 -3.1641 -0.7883 -0.0610 -0.8255 85 O23 3d2- -0.0539 0.0264 -0.0782 -0.0480 0.0077 0.0685 -0.0142 -0.0185 0.0959 0.1848 86 O23 3d1- 0.0334 -0.0481 0.0173 0.0175 -0.0354 -0.0288 -0.0605 -0.1316 -0.0181 -0.2438 87 O23 3d0 0.0433 -0.0260 0.0051 -0.0202 -0.0383 -0.0584 -0.0080 0.0051 -0.0167 0.4683 88 O23 3d1+ 0.0290 -0.0070 0.0031 -0.0023 -0.0351 -0.0192 -0.0349 -0.0320 -0.0106 -0.1315 89 O23 3d2+ 0.0343 0.0154 -0.0810 -0.0565 -0.0047 -0.0326 0.0027 -0.0066 -0.0558 -0.1135 90 N12 1s 0.0084 -0.0107 -0.0018 0.0195 0.0122 -0.0106 0.0016 0.0079 -0.0110 0.0005 91 N12 2px 0.2049 0.9648 -0.1523 0.4027 -0.4920 0.1316 0.0494 -0.2475 0.0588 -0.0087 92 N12 2px -0.4325 -1.1311 0.0437 -0.4431 0.4796 -0.2089 -0.1169 0.0431 -0.1729 -0.0265 93 N12 2py -0.1902 -0.6504 -0.3245 0.3546 -0.0820 -0.0641 0.0499 0.0618 0.1144 -0.0141 94 N12 2py 0.1476 0.6291 0.5020 -0.2956 -0.0229 -0.0252 -0.2293 0.1392 -0.3160 -0.0518 95 N12 2pz 0.0418 0.1256 0.6039 -0.9416 0.1022 -0.0007 -0.1892 0.0223 -0.0359 -0.0081 96 N12 2pz 0.1147 -0.3755 -0.8638 1.1755 -0.1390 -0.0607 0.0096 0.1717 0.2911 -0.0893 97 N3 1s -0.0035 0.0085 -0.0131 0.0000 -0.0026 0.0121 -0.0009 -0.0068 -0.0046 0.0001 98 N3 2px -0.2018 -0.0493 0.0984 -0.1111 -0.7283 -0.0055 0.0569 -0.1114 -0.0942 0.0112 99 N3 2px 0.3611 -0.1201 0.0359 0.1573 0.5413 -0.1243 0.0702 0.1968 0.2023 0.0265 100 N3 2pz -0.0825 -0.0196 0.1068 -0.0614 -0.2396 -0.0378 -0.0106 -0.0262 -0.0104 -0.0015 101 N3 2pz 0.1485 0.1887 -0.1692 0.3043 0.3401 0.0590 -0.0828 -0.1841 0.1396 -0.0533 102 N45 1s -0.0093 0.0022 0.0093 0.0093 -0.0007 -0.0128 0.0039 -0.0028 -0.0121 0.0024 103 N45 2px 0.0808 -0.3427 -0.0478 0.0651 -0.0593 0.1184 -0.0359 0.1318 0.0680 0.0660 104 N45 2px 0.0973 0.5634 -0.0793 -0.1477 0.1287 -0.1417 0.0976 0.0698 -0.1753 0.0939 105 N45 2py -0.1618 0.1810 -0.1109 0.0122 0.0094 -0.0128 -0.0384 -0.0387 0.1086 0.1143 106 N45 2py 0.3959 -0.4102 0.2465 0.2277 -0.0668 -0.1354 0.2984 -0.1000 -0.2796 0.1746 107 N45 2pz -0.3234 0.0228 -0.0775 0.1666 -0.0216 -0.0204 -0.1406 0.0154 0.0098 -0.0885 108 N45 2pz 0.6261 -0.1291 0.1641 -0.0893 -0.0192 0.0162 -0.0169 0.1615 -0.2370 0.0528 109 N6 1s -0.0085 -0.0018 -0.0100 -0.0059 0.0034 0.0122 -0.0021 0.0036 -0.0052 0.0006 110 N6 2px 0.3684 -0.0322 -0.0250 -0.0810 -0.0297 0.0379 -0.0004 0.0358 -0.0658 -0.0683 111 N6 2px -0.4274 0.0193 0.1154 0.1230 -0.0369 -0.1613 -0.0653 -0.0856 0.1630 -0.0878 112 N6 2pz -0.5587 0.0172 -0.0857 0.0633 0.0589 0.0169 -0.0583 -0.0159 0.0080 -0.0431 113 N6 2pz 0.7989 0.0237 0.0275 -0.1493 -0.0641 -0.0813 -0.0164 -0.1918 -0.1322 0.0211 Orbital 81 82 83 Energy 2.1956 2.2431 2.2500 1 FE1 1s 0.0003 -0.0013 -0.1250 2 FE1 1s 0.0014 -0.0045 -0.4493 3 FE1 1s -0.0015 0.0025 0.2121 4 FE1 1s -0.0107 0.0138 0.9665 5 FE1 1s 0.0985 -0.0027 3.8692 6 FE1 1s 0.0051 0.0010 0.3606 7 FE1 2px -0.0421 0.0108 -0.0005 8 FE1 2px -0.3339 0.0853 -0.0037 9 FE1 2px 0.4142 -0.0970 0.0045 10 FE1 2px -1.0215 -0.0728 -0.0083 11 FE1 2px -0.2949 -0.0173 -0.0020 12 FE1 2pz 0.0009 -0.0011 -0.1037 13 FE1 2pz 0.0068 -0.0090 -0.8233 14 FE1 2pz -0.0071 0.0109 1.0323 15 FE1 2pz 0.0004 -0.0182 -1.9789 16 FE1 2pz -0.0196 -0.0026 -1.1344 17 FE1 3d0 -0.0013 0.0005 -0.0015 18 FE1 3d0 0.0051 -0.0012 0.0832 19 FE1 3d0 -0.0185 0.0100 0.4165 20 FE1 3d1+ -0.0541 0.0435 -0.0010 21 FE1 3d1+ 0.2574 -0.0679 0.0047 22 FE1 3d1+ 0.3133 0.2042 -0.0051 23 FE1 3d2+ 0.0230 0.0107 0.0000 24 FE1 3d2+ -0.1167 -0.0598 0.0002 25 FE1 3d2+ -0.1666 -0.1208 -0.0031 26 FE1 4f0 0.0002 0.0000 -0.0047 27 FE1 4f1+ 0.0117 0.0043 -0.0003 28 FE1 4f2+ -0.0114 -0.0096 -0.0002 29 FE1 4f3+ 0.0000 -0.0001 -0.0149 30 FE2 1s 0.0001 0.0008 0.0655 31 FE2 1s 0.0006 0.0030 0.2527 32 FE2 1s -0.0016 -0.0016 -0.1705 33 FE2 1s 0.0111 -0.0068 -0.3862 34 FE2 1s -0.0959 0.0001 -3.8805 35 FE2 1s -0.0057 -0.0012 -0.4192 36 FE2 2px 0.1249 0.0036 0.0009 37 FE2 2px 1.0084 0.0284 0.0073 38 FE2 2px -1.2740 -0.0283 -0.0096 39 FE2 2px 1.3218 -0.1287 0.0138 40 FE2 2px 0.3996 -0.0502 0.0027 41 FE2 2pz -0.0009 0.0000 -0.0385 42 FE2 2pz -0.0077 -0.0003 -0.3116 43 FE2 2pz 0.0094 0.0009 0.4293 44 FE2 2pz -0.0012 -0.0156 -1.5239 45 FE2 2pz -0.0227 -0.0022 -1.2746 46 FE2 3d0 0.0012 -0.0002 0.0316 47 FE2 3d0 -0.0045 -0.0002 -0.1787 48 FE2 3d0 0.0441 -0.0209 -0.3511 49 FE2 3d1+ -0.0149 -0.0307 0.0002 50 FE2 3d1+ 0.0386 0.0366 0.0002 51 FE2 3d1+ 0.3726 -0.1678 -0.0017 52 FE2 3d2+ -0.0515 0.0159 0.0001 53 FE2 3d2+ 0.1228 -0.0722 -0.0009 54 FE2 3d2+ 0.5268 -0.1699 0.0164 55 FE2 4f0 -0.0001 -0.0001 0.0084 56 FE2 4f1+ -0.0020 0.0061 -0.0003 57 FE2 4f2+ -0.0113 0.0126 -0.0001 58 FE2 4f3+ -0.0002 0.0001 0.0012 59 H1 1s 0.1080 -0.0024 0.0225 60 H1 1s 0.2290 -0.2601 -0.0310 61 H23 1s -0.1164 0.0071 0.0413 62 H23 1s -0.2356 0.2609 -0.0816 63 O1 1s -0.1306 0.7720 -0.1519 64 O1 1s -0.3614 1.1664 -0.2710 65 O1 2px 0.1586 0.0445 0.0075 66 O1 2px -0.4004 -0.0271 0.0350 67 O1 2px -0.2255 0.2254 0.1077 68 O1 2pz -0.0170 -0.0055 -0.0146 69 O1 2pz 0.3046 -0.0022 -0.0654 70 O1 2pz 0.6615 -0.0426 -0.2749 71 O1 3d0 -0.1771 -0.3902 -0.2630 72 O1 3d1+ -0.2403 0.0270 0.2737 73 O1 3d2+ -0.0570 -0.2868 -0.1452 74 O23 1s 0.1365 -0.7761 -0.2659 75 O23 1s 0.3718 -1.1733 -0.4799 76 O23 2px 0.0762 0.0058 -0.0060 77 O23 2px -0.1890 0.0681 -0.0422 78 O23 2px -0.1006 -0.0353 -0.1117 79 O23 2py 0.1481 0.0439 -0.0100 80 O23 2py -0.3799 -0.0585 -0.0728 81 O23 2py -0.2121 0.2798 -0.2058 82 O23 2pz 0.0158 0.0060 -0.0294 83 O23 2pz -0.3038 -0.0007 -0.1374 84 O23 2pz -0.7520 0.0687 -0.5913 85 O23 3d2- 0.1397 -0.2094 -0.2549 86 O23 3d1- 0.0735 -0.0160 -0.4768 87 O23 3d0 0.1897 0.3774 -0.5347 88 O23 3d1+ -0.6027 0.0637 -0.2782 89 O23 3d2+ 0.1159 -0.9224 0.1593 90 N12 1s 0.0013 0.0006 -0.0019 91 N12 2px 0.0351 0.0168 -0.0577 92 N12 2px -0.0172 -0.0043 -0.0423 93 N12 2py -0.0189 0.0013 -0.1004 94 N12 2py 0.0058 -0.0238 -0.0745 95 N12 2pz 0.0012 0.0184 -0.0567 96 N12 2pz -0.0493 -0.0738 0.0071 97 N3 1s -0.0011 -0.0004 -0.0014 98 N3 2px 0.0003 0.0108 0.0648 99 N3 2px 0.0063 -0.0252 0.0391 100 N3 2pz 0.0001 -0.0196 -0.0282 101 N3 2pz 0.0467 0.0745 0.0001 102 N45 1s -0.0003 0.0013 0.0028 103 N45 2px 0.0113 0.0161 0.0335 104 N45 2px -0.2397 0.0186 0.0537 105 N45 2py 0.0447 0.0052 0.0586 106 N45 2py 0.1646 -0.0444 0.1071 107 N45 2pz -0.0422 -0.0173 -0.0426 108 N45 2pz -0.0107 0.0524 -0.0527 109 N6 1s 0.0010 -0.0014 0.0011 110 N6 2px 0.0455 0.0108 -0.0344 111 N6 2px -0.0011 -0.0221 -0.0540 112 N6 2pz 0.0377 0.0185 -0.0201 113 N6 2pz 0.0352 -0.0639 -0.0283 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2823 -2.9749 -1.5364 -0.9146 -0.8404 -0.7876 -0.7705 -0.7346 -0.7155 -0.8941 1 FE1 2py -0.0001 0.1108 -0.0046 0.0056 -0.0017 -0.0095 -0.0025 0.0055 -0.0001 0.0001 2 FE1 2py -0.0006 0.7330 -0.0319 0.0400 -0.0118 -0.0676 -0.0175 0.0391 -0.0006 0.0009 3 FE1 2py 0.0000 0.3970 -0.0113 0.0173 -0.0107 -0.0314 -0.0165 0.0477 -0.0002 -0.0013 4 FE1 2py -0.0040 0.0064 0.0161 -0.0052 0.0474 0.0870 -0.0292 -0.0063 0.0024 -0.0074 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0116 -0.0369 0.0499 0.1229 -0.2337 0.0006 0.0134 6 FE1 3d2- -0.0002 0.0005 -0.0087 0.0141 0.0045 -0.0297 0.0508 -0.0180 -0.0012 -0.8191 7 FE1 3d2- -0.0001 0.0007 -0.0062 0.0029 0.0030 -0.0131 0.0474 -0.0295 -0.0008 -0.2515 8 FE1 3d2- 0.0036 -0.0006 -0.0056 0.0313 0.0719 -0.0065 -0.0193 -0.0825 0.0002 0.0032 9 FE1 3d1- 0.0000 0.0002 -0.0131 0.0404 -0.0060 -0.0317 0.0212 -0.0484 -0.0003 0.3072 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0183 -0.0056 -0.0155 0.0253 -0.0658 -0.0003 0.1053 11 FE1 3d1- -0.0008 0.0000 0.0042 -0.0108 -0.0522 -0.0040 0.1399 -0.2034 -0.0018 0.0273 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0002 0.0011 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0047 0.0066 -0.0094 0.0082 -0.0013 0.0004 0.0002 -0.0007 16 FE2 2py -0.7496 -0.0009 -0.0329 0.0473 -0.0674 0.0590 -0.0095 0.0031 0.0014 -0.0053 17 FE2 2py -0.3819 -0.0005 -0.0080 0.0107 -0.0472 0.0179 0.0043 0.0092 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0323 -0.0669 0.0521 -0.1170 0.0668 -0.0549 -0.0131 0.0242 19 FE2 2py 0.0006 0.0000 -0.0012 0.0151 0.2620 -0.0383 -0.1098 0.0033 -0.0013 -0.0069 20 FE2 3d2- -0.0012 0.0002 -0.0141 0.0421 0.0652 0.0792 0.0160 0.0340 -0.0006 0.0058 21 FE2 3d2- 0.0001 -0.0001 -0.0108 0.0242 0.0619 0.0451 0.0041 0.0249 0.0002 -0.0004 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0208 0.0753 0.0329 0.0437 -0.0869 -0.0051 0.0066 23 FE2 3d1- 0.0028 0.0001 0.0218 -0.0944 -0.0711 -0.0525 0.0550 0.0114 -0.0026 -0.0294 24 FE2 3d1- 0.0016 0.0005 0.0167 -0.0544 -0.0809 -0.0238 0.0462 0.0085 -0.0011 -0.0018 25 FE2 3d1- 0.0001 -0.0004 0.0069 -0.0494 -0.1844 -0.0137 0.1433 -0.0534 -0.0121 0.0230 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0010 0.0018 0.0017 0.0012 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0006 0.0006 -0.0003 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1606 -0.3184 0.0318 0.0166 -0.0650 -0.0405 0.0001 0.0035 30 H23 1s -0.0034 0.0008 -0.0169 -0.1374 -0.1297 -0.0059 -0.0532 0.1169 -0.0047 -0.0052 31 O1 2py -0.0005 0.0006 0.0039 -0.0644 0.1224 0.0808 0.3920 0.2139 0.3566 0.0481 32 O1 2py -0.0009 0.0012 0.0009 -0.0485 0.0893 0.0673 0.3199 0.1902 0.3013 0.0485 33 O1 2py -0.0006 -0.0003 0.0007 -0.0167 -0.1144 0.0013 0.0471 0.1719 0.0844 0.0036 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 -0.0001 0.0001 0.0017 0.0013 0.0038 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0002 -0.0014 -0.0017 -0.0019 -0.0014 36 O23 1s -0.0036 0.0058 0.6242 -0.0915 -0.0210 0.0223 -0.0527 0.0054 0.0029 -0.0129 37 O23 1s 0.0086 -0.0070 -0.7408 0.1441 -0.0685 -0.0481 0.1191 0.1303 -0.0090 0.0314 38 O23 2px 0.0027 -0.0031 0.0203 0.3962 -0.1320 -0.1029 -0.2584 -0.1510 0.6202 -0.0404 39 O23 2px 0.0007 -0.0026 0.0025 0.3252 -0.1255 -0.0898 -0.2098 -0.1130 0.5186 -0.0393 40 O23 2px 0.0000 -0.0002 0.0104 0.0646 -0.0173 -0.0108 -0.0468 -0.0603 0.1391 -0.0054 41 O23 2py 0.0036 -0.0042 0.0437 0.5595 0.0198 0.0100 0.3156 0.1611 -0.3601 0.0267 42 O23 2py 0.0002 -0.0021 0.0097 0.4667 -0.0410 0.0035 0.2585 0.1807 -0.3051 0.0300 43 O23 2py -0.0046 -0.0010 0.0211 0.0819 -0.2267 -0.0141 0.0173 0.2460 -0.0866 0.0005 44 O23 2pz -0.0042 -0.0049 0.0077 -0.0638 -0.0277 -0.7682 0.2028 -0.0689 -0.0114 0.0603 45 O23 2pz -0.0058 -0.0047 0.0092 -0.0419 0.0195 -0.6375 0.1248 -0.0221 -0.0067 0.0595 46 O23 2pz -0.0077 0.0012 0.0031 -0.0226 -0.2044 -0.0569 0.2556 -0.1916 -0.0030 0.0343 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0009 0.0011 -0.0013 -0.0002 -0.0044 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0012 -0.0033 0.0046 -0.0009 -0.0051 0.0023 0.0021 -0.0017 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0026 0.0047 0.0033 0.0046 -0.0002 -0.0022 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0022 0.0039 -0.0014 -0.0008 0.0033 -0.0034 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0007 -0.0005 0.0025 0.0015 -0.0060 0.0010 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0047 0.0209 0.0567 -0.1263 0.0000 0.0035 53 N12 2px 0.0000 -0.0014 -0.0001 -0.0047 -0.0149 -0.0558 -0.1405 0.3175 0.0020 -0.0186 54 N12 2px -0.0014 -0.0011 0.0030 -0.0122 -0.0263 -0.0506 -0.1341 0.3214 -0.0039 -0.0145 55 N12 2py 0.0000 -0.0023 0.0004 -0.0082 -0.0254 -0.0892 -0.2429 0.5417 -0.0014 -0.0204 56 N12 2py -0.0004 -0.0036 -0.0039 -0.0041 -0.0302 -0.1212 -0.3061 0.6794 0.0014 -0.0406 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0058 -0.0229 -0.0796 -0.2051 0.4493 -0.0001 -0.0124 58 N12 2pz 0.0001 -0.0022 -0.0021 0.0005 -0.0047 -0.0737 -0.2533 0.5340 0.0004 -0.0372 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0002 0.0034 0.0001 -0.0037 0.0012 0.0058 60 N3 2py 0.0007 -0.0009 -0.0047 0.0086 0.0096 -0.0184 -0.0358 0.0619 -0.0020 -0.0079 61 N45 1s -0.0020 0.0000 -0.0008 0.0170 0.1314 -0.0105 -0.0383 -0.0118 0.0007 -0.0030 62 N45 2px 0.0011 0.0000 0.0005 -0.0403 -0.3285 0.0321 0.0928 0.0320 0.0012 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-0.0263 -0.0186 0.0721 0.0005 0.0232 -0.0167 -0.0079 62 N45 2px 0.0090 0.0789 0.0218 0.0314 0.1066 0.0311 0.0804 -0.0931 0.0244 0.0255 63 N45 2px -0.2263 0.2657 -0.0046 0.4195 0.2305 -0.0185 0.7810 -1.0997 0.4360 0.5117 64 N45 2py 0.0437 -0.0295 -0.0710 0.0068 -0.0392 -0.0702 -0.0192 0.0148 -0.0046 0.0210 65 N45 2py -0.0098 -0.1355 -0.1736 0.2677 -0.0997 -0.7456 0.0180 -0.0068 0.0502 0.2286 66 N45 2pz 0.0923 0.0140 -0.1973 0.0091 -0.0051 -0.0011 0.0369 0.0187 0.0826 0.0153 67 N45 2pz 0.3249 -0.0073 -1.2758 0.0584 -0.5322 0.7016 0.3431 -0.3415 0.4622 0.2640 68 N6 2py 0.0165 0.0564 -0.0371 0.0710 0.0340 0.0239 -0.0713 0.0805 -0.0025 -0.0165 69 N6 2py 0.1660 0.2720 -0.0237 0.1962 0.3531 0.0039 -0.6407 0.9216 -0.2888 -0.3435 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2701 0.3508 0.7140 0.7853 0.8504 0.9916 1.0929 1.1976 1.2161 1.2303 1 FE1 2py -0.0011 -0.0183 0.0047 0.0163 0.0106 -0.0021 0.0025 0.0046 0.0053 -0.0001 2 FE1 2py -0.0079 -0.1337 0.0349 0.1222 0.0792 -0.0156 0.0192 0.0348 0.0403 -0.0010 3 FE1 2py 0.0072 -0.1390 -0.0162 -0.0722 -0.0286 0.0102 -0.0076 -0.0160 -0.0327 0.0013 4 FE1 2py -0.9469 2.2627 0.3446 0.2800 -0.1458 -0.1699 0.1237 -0.4006 0.1430 -0.0135 5 FE1 2py 0.2846 1.2139 -0.3679 -0.5192 -0.3321 0.2243 -0.0144 0.3969 -0.2127 0.0176 6 FE1 3d2- 0.0456 0.0128 -0.0515 -0.0078 -0.0730 0.4473 0.2259 -0.1267 0.0843 -0.0102 7 FE1 3d2- 0.0422 0.0180 0.1149 0.1644 0.2275 -0.9511 -0.5117 0.2422 -0.1707 0.0207 8 FE1 3d2- -1.0861 -0.8089 0.2301 -0.1809 -0.3959 1.1983 0.6336 0.1198 -0.2239 0.0411 9 FE1 3d1- 0.0310 0.0120 -0.0313 -0.1982 0.0312 -0.2785 -0.0678 -0.2283 0.1497 -0.0226 10 FE1 3d1- 0.0141 0.0489 0.1078 0.5831 0.0501 0.5485 0.1106 0.4678 -0.3430 0.0485 11 FE1 3d1- 0.2933 -2.2645 -0.4370 -0.7686 -0.2496 -0.7140 -0.2417 -0.0118 0.2731 -0.0486 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0004 -0.0002 0.0001 -0.0001 0.0002 -0.0002 13 FE1 4f2- -0.0016 -0.0039 -0.0008 -0.0008 -0.0015 0.0015 -0.0008 0.0004 -0.0023 0.0002 14 FE1 4f1- 0.0001 -0.0029 0.0007 -0.0026 0.0011 -0.0004 0.0015 0.0015 -0.0011 0.0001 15 FE2 2py -0.0139 0.0131 -0.0192 0.0041 0.0069 -0.0066 0.0034 0.0060 0.0041 0.0003 16 FE2 2py -0.1033 0.0975 -0.1457 0.0311 0.0524 -0.0505 0.0263 0.0463 0.0317 0.0024 17 FE2 2py -0.0592 0.0648 0.0981 -0.0213 -0.0392 0.0297 -0.0459 -0.0507 -0.0194 -0.0025 18 FE2 2py 0.6745 -2.0574 -0.4081 -0.2050 0.0803 0.0966 0.5220 -0.0945 0.0972 -0.0144 19 FE2 2py 1.0556 -0.7728 0.6526 0.1379 -0.3377 0.1548 -0.2606 0.0648 -0.3169 0.0121 20 FE2 3d2- 0.0428 0.0203 0.0232 0.1609 -0.4121 -0.2075 0.2462 0.0799 0.0417 -0.0037 21 FE2 3d2- 0.0092 -0.0158 -0.1989 -0.3209 1.0167 0.4718 -0.5958 -0.2134 -0.0880 0.0081 22 FE2 3d2- -1.1470 -0.0191 0.1122 0.1660 -1.5217 -0.3450 0.2068 0.4078 0.6250 -0.0451 23 FE2 3d1- -0.0335 -0.0195 -0.2027 0.1423 -0.2454 0.0801 -0.3921 -0.1383 0.1055 -0.0097 24 FE2 3d1- -0.0332 0.0556 0.6564 -0.3676 0.4913 -0.1550 0.9550 0.3461 -0.2793 0.0276 25 FE2 3d1- 1.3679 -1.8472 -0.9946 0.2570 -0.6719 -0.2218 -0.2286 0.0740 0.6527 -0.0550 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0045 27 FE2 4f2- 0.0035 -0.0018 -0.0016 -0.0007 0.0018 -0.0014 0.0031 0.0015 0.0031 -0.0004 28 FE2 4f1- -0.0021 0.0024 0.0020 -0.0014 -0.0004 -0.0014 -0.0032 -0.0018 0.0015 -0.0003 29 H23 1s -0.0197 -0.0033 -0.1401 0.2472 0.1079 0.0718 -0.4889 1.2317 -0.5235 0.0493 30 H23 1s -1.0451 -0.4060 0.1754 -0.3554 0.2957 -0.4983 1.3827 -2.6507 1.3123 -0.1230 31 O1 2py -0.0171 -0.0064 -0.0839 0.1708 -0.0693 0.0996 0.0441 0.0101 -0.0408 -0.0477 32 O1 2py 0.0153 -0.0128 0.0832 -0.1760 0.0371 -0.0854 -0.0860 -0.0378 -0.0101 0.0752 33 O1 2py 0.1247 -0.0191 -0.1991 0.1178 0.9539 -0.4590 -0.1643 -0.3018 0.1254 -0.1945 34 O1 3d2- -0.0103 -0.0068 -0.0137 0.0332 -0.0441 0.0415 0.0046 0.0020 0.0096 -0.0036 35 O1 3d1- -0.0033 0.0086 -0.0212 -0.0046 -0.0282 -0.0463 -0.0161 0.0017 0.0034 -0.0173 36 O23 1s -0.1069 -0.0600 -0.0202 0.0250 0.0078 0.0406 -0.2210 0.1192 -0.0928 0.0080 37 O23 1s 1.7241 0.7911 -0.2669 0.3284 0.2114 -0.0397 -0.0682 0.3060 -0.1701 0.0079 38 O23 2px -0.0122 -0.0047 0.1207 -0.2095 0.0849 -0.1391 -0.0159 0.1175 -0.0905 -0.1035 39 O23 2px -0.0348 0.0555 -0.0170 0.0673 -0.0608 0.0154 0.3974 -0.1118 0.2294 0.1447 40 O23 2px -1.7431 -0.7170 0.2134 -0.1176 -0.7970 0.2106 0.8162 -0.6396 0.4627 -0.3571 41 O23 2py -0.0648 -0.0437 0.0408 -0.0216 -0.0036 -0.0363 0.0741 0.2018 -0.1757 0.0575 42 O23 2py -0.0303 0.0462 0.1342 -0.2316 -0.0247 -0.1474 0.5014 -0.2404 0.2968 -0.0997 43 O23 2py -2.7512 -1.0528 -0.0146 0.0193 0.5502 -0.5609 1.0917 -1.7534 1.1150 0.0785 44 O23 2pz -0.1077 0.2447 -0.0878 -0.0630 0.0365 0.1599 -0.1294 -0.1585 0.0375 -0.0079 45 O23 2pz -0.3145 0.8085 -0.0768 -0.0241 -0.0543 0.0337 -0.3130 -0.2568 0.2277 -0.0225 46 O23 2pz -0.3640 1.0349 -0.7846 -0.2434 -0.7680 -0.9572 -0.1715 0.2808 0.4024 -0.0385 47 O23 3d2- 0.0055 0.0042 -0.0353 0.0672 -0.0136 0.0461 -0.0830 0.1688 -0.0529 0.0108 48 O23 3d1- 0.0031 -0.0068 0.0249 0.0184 -0.0152 -0.0553 0.0685 0.0889 -0.0432 0.0219 49 O23 3d0 -0.0133 -0.0070 0.0081 -0.0227 0.0459 -0.0368 -0.0141 -0.0914 0.0445 -0.0033 50 O23 3d1+ 0.0054 -0.0141 0.0389 0.0158 0.0238 0.0216 0.0582 0.0500 -0.0322 -0.0254 51 O23 3d2+ -0.0149 -0.0089 0.0048 -0.0005 -0.0425 0.0209 0.0530 -0.0949 0.0408 0.0014 52 N12 1s 0.0383 0.0864 0.0390 0.1353 0.0695 -0.0186 -0.0048 -0.0300 0.0199 -0.0017 53 N12 2px 0.0502 0.0305 -0.1349 -0.4435 -0.2197 -0.0725 -0.0868 0.2525 0.0967 0.2802 54 N12 2px 0.1692 -0.0223 0.1128 0.4781 0.2406 -0.3834 -0.1290 -0.2525 0.0724 -0.1697 55 N12 2py 0.0174 0.0672 -0.1616 -0.5311 -0.3167 0.0516 -0.0239 0.2656 -0.2076 -0.1299 56 N12 2py -0.4694 -0.1442 0.4158 1.1476 0.4182 -0.2330 -0.0468 -0.1800 0.1592 0.0738 57 N12 2pz 0.0866 0.1031 -0.1981 -0.4955 -0.2190 0.1931 0.0301 0.1133 -0.2560 0.0089 58 N12 2pz -0.3807 0.5746 0.4066 0.9606 0.4402 0.0295 0.0407 -0.1890 0.1155 0.0091 59 N3 2py -0.0339 0.0144 0.0362 0.1159 0.0335 0.0812 0.0564 -0.0815 -0.1474 0.1317 60 N3 2py -0.3825 -0.0313 0.1126 0.1637 0.0033 0.2196 0.0930 0.1223 -0.0098 -0.0495 61 N45 1s 0.0857 -0.0495 -0.1429 0.0237 0.0484 -0.0229 0.0285 0.0017 0.0176 0.0000 62 N45 2px 0.0585 0.0232 0.4775 -0.1038 -0.0720 0.1902 -0.2499 0.3197 0.5911 -0.9780 63 N45 2px -0.0220 0.1809 -0.4992 -0.0239 0.5596 0.0410 0.1105 -0.4106 -0.5397 0.7582 64 N45 2py 0.0605 -0.0432 0.5609 -0.0964 -0.2092 0.2376 -0.3256 0.0393 0.0146 0.5256 65 N45 2py -0.5069 -0.1228 -1.2398 0.1230 0.4174 -0.0246 0.0771 -0.1533 0.1783 -0.4107 66 N45 2pz -0.1481 0.0277 -0.5360 0.0165 0.2248 -0.0485 0.3435 0.4787 0.5761 -0.0537 67 N45 2pz -0.0923 0.5841 1.1214 -0.1367 -0.1199 0.1398 -0.1576 -0.2796 -0.7429 0.0659 68 N6 2py -0.0148 -0.0316 -0.1299 0.0396 -0.0414 -0.0477 0.0435 -0.2157 -0.5921 -0.5318 69 N6 2py -0.2238 -0.1950 -0.1866 0.0816 -0.2755 -0.0478 -0.0516 0.2483 0.6195 0.3923 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2585 1.2662 1.2839 1.2966 1.3107 1.3227 1.3344 1.4175 1.4583 2.1954 1 FE1 2py 0.0006 -0.0002 -0.0071 -0.0012 -0.0005 0.0063 0.0050 0.0380 0.0049 -0.0414 2 FE1 2py 0.0048 -0.0019 -0.0544 -0.0095 -0.0036 0.0486 0.0383 0.2922 0.0368 -0.3285 3 FE1 2py 0.0025 0.0011 0.0540 0.0212 0.0054 -0.0646 -0.0134 -0.2548 0.0180 0.4078 4 FE1 2py -0.0467 0.0023 -0.0858 -0.0539 -0.0019 0.2938 -0.1442 0.5525 -1.1412 -1.0134 5 FE1 2py 0.0142 0.0201 0.0028 -0.3357 -0.0934 -0.2431 -0.1873 0.0831 0.1512 -0.2916 6 FE1 3d2- -0.0968 -0.0106 -0.2557 -0.0409 -0.0145 -0.0533 0.0632 0.0140 -0.0385 -0.0223 7 FE1 3d2- 0.1988 0.0235 0.6336 0.1419 0.0472 0.0946 -0.1413 -0.2562 0.1909 0.1142 8 FE1 3d2- 0.1753 -0.0647 -0.9721 0.4691 0.1839 0.3980 0.3630 0.3372 0.3408 0.1665 9 FE1 3d1- -0.2371 -0.0018 -0.2295 -0.1960 -0.0786 0.1037 0.0785 0.0502 0.0285 -0.0533 10 FE1 3d1- 0.5051 0.0020 0.5429 0.4936 0.1907 -0.3574 -0.1582 -0.4470 0.0619 0.2542 11 FE1 3d1- -0.3572 0.0322 0.3370 -0.6400 -0.2959 -0.1334 0.1610 0.0089 0.6861 0.3185 12 FE1 4f3- -0.0001 0.0091 0.0001 -0.0007 0.0015 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0036 -0.0003 -0.0005 0.0046 -0.0013 -0.0118 0.0091 0.0108 14 FE1 4f1- 0.0006 -0.0001 0.0004 0.0005 0.0005 -0.0044 -0.0027 -0.0124 -0.0029 0.0115 15 FE2 2py -0.0005 0.0001 -0.0082 0.0022 0.0007 0.0070 0.0091 0.0460 0.0067 0.1249 16 FE2 2py -0.0037 0.0010 -0.0638 0.0169 0.0054 0.0542 0.0707 0.3596 0.0533 1.0078 17 FE2 2py 0.0122 -0.0008 0.0532 -0.0258 -0.0079 -0.0727 -0.0717 -0.3505 -0.1097 -1.2731 18 FE2 2py 0.0188 -0.0073 0.1003 0.1143 0.0333 0.2382 0.1109 0.4315 1.2858 1.3210 19 FE2 2py -0.3579 -0.0026 -0.2194 0.1150 0.0329 -0.1313 0.1271 0.1890 -0.0974 0.4006 20 FE2 3d2- -0.0334 -0.0010 -0.0270 -0.0407 -0.0223 -0.0450 0.0502 0.0108 0.0374 0.0532 21 FE2 3d2- 0.1215 0.0026 0.0950 0.0929 0.0595 0.0921 -0.1956 -0.2015 -0.2428 -0.1293 22 FE2 3d2- -0.1251 0.0039 0.0422 -0.6317 -0.3064 0.3660 0.3105 0.4140 -0.2267 -0.5041 23 FE2 3d1- -0.0062 0.0008 0.0456 -0.0084 -0.0015 -0.0631 -0.0224 -0.0423 -0.0075 -0.0144 24 FE2 3d1- -0.0131 -0.0017 -0.1402 0.0692 0.0189 0.2649 0.1189 0.3732 0.2310 0.0367 25 FE2 3d1- -0.1216 0.0137 0.4191 -0.3128 -0.1549 0.1238 0.0736 -0.0368 0.6794 0.3866 26 FE2 4f3- -0.0003 0.0091 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0009 -0.0001 -0.0021 0.0007 0.0001 -0.0059 0.0034 0.0115 0.0147 0.0113 28 FE2 4f1- -0.0035 0.0000 0.0000 -0.0010 -0.0004 -0.0046 -0.0011 -0.0149 -0.0026 -0.0018 29 H23 1s -0.3698 0.0012 -0.8201 -0.4594 -0.1950 0.0618 0.4045 0.4066 0.0769 -0.1928 30 H23 1s 0.5929 -0.0012 1.5793 1.0373 0.4767 0.5741 -0.8914 1.2674 0.1231 -0.3900 31 O1 2py 0.0003 -0.5742 0.0464 -0.0669 0.0725 0.7704 -0.0482 -0.1650 0.0064 -0.0035 32 O1 2py 0.0060 0.7690 -0.0261 0.0618 -0.0953 -1.2234 0.0755 0.1639 -0.0258 0.0122 33 O1 2py 0.0037 -0.5419 0.4075 0.2303 -0.0078 0.2433 -0.4085 -0.5606 -0.0637 0.0023 34 O1 3d2- 0.0149 0.0092 0.0062 0.0202 -0.0021 -0.0739 -0.0011 -0.0046 -0.0081 -0.0986 35 O1 3d1- -0.0033 0.0032 0.0101 -0.0139 0.0060 0.0063 -0.0005 -0.0010 -0.0225 -0.3252 36 O23 1s 0.0393 0.0080 0.0715 0.0167 0.0068 -0.2042 -0.0201 -0.1153 0.0107 0.2295 37 O23 1s -0.2754 0.0122 -0.2594 -0.1673 -0.0514 -0.1044 -0.0207 -0.3293 -0.0031 0.6301 38 O23 2px -0.1653 -0.9950 -0.1256 -0.2071 0.0862 -0.7816 0.0829 -0.4745 -0.0832 0.1426 39 O23 2px 0.0196 1.3191 -0.1599 0.1565 -0.1288 1.4570 -0.0068 1.2098 0.2055 -0.3614 40 O23 2px 0.2256 -0.9917 0.1004 0.2306 -0.1663 0.1160 0.0724 0.6472 0.0739 -0.1897 41 O23 2py -0.2370 0.5672 -0.2794 -0.2071 -0.1893 0.1903 -0.0018 -1.1727 -0.1315 0.2367 42 O23 2py -0.0146 -0.7625 -0.1273 0.0495 0.1500 0.0781 0.1903 2.4560 0.3091 -0.5960 43 O23 2py 0.3964 0.5357 0.9228 0.6335 0.4154 0.6657 -0.5376 -0.0592 -0.0340 -0.3340 44 O23 2pz -0.1804 -0.0044 -0.0330 0.1566 0.0355 -0.0306 0.2387 -0.1976 1.3813 0.0294 45 O23 2pz 0.0786 0.0030 -0.2856 -0.5155 -0.1398 0.0825 -0.4293 0.3661 -2.7037 -0.5277 46 O23 2pz -0.5581 0.0503 0.9705 -0.2588 -0.2386 -0.0753 0.4896 -0.2320 0.7779 -1.1735 47 O23 3d2- -0.0146 -0.0102 -0.0790 -0.0283 -0.0013 -0.0062 0.0462 0.1076 0.0106 0.0312 48 O23 3d1- 0.0498 -0.0007 0.0792 0.0419 0.0030 -0.0061 -0.0084 -0.0310 0.1713 -0.5173 49 O23 3d0 0.0461 0.0002 0.1039 0.0572 0.0257 0.0287 -0.0589 -0.0940 -0.0128 0.3141 50 O23 3d1+ 0.0349 0.0030 0.0356 0.0278 0.0303 -0.0101 0.0025 -0.0170 0.1233 0.0780 51 O23 3d2+ 0.0242 -0.0172 0.0560 0.0263 0.0286 -0.0823 -0.0228 -0.0677 -0.0163 -0.1534 52 N12 1s -0.0095 -0.0007 -0.0028 0.0162 0.0046 -0.0179 0.0093 -0.0205 -0.0125 0.0022 53 N12 2px 0.1846 -0.2097 -0.3255 0.9281 -0.6079 0.0872 -0.1160 -0.0527 -0.0536 -0.0193 54 N12 2px -0.1195 0.2223 0.5891 -0.7605 0.4412 -0.2720 0.0046 -0.0409 -0.1798 0.0121 55 N12 2py 0.1343 0.1119 -0.0735 -0.2441 0.6396 0.0266 -0.7629 0.0706 0.1618 0.0123 56 N12 2py 0.0227 -0.1148 0.2992 0.4555 -0.4229 -0.1122 0.7147 -0.2593 -0.2225 -0.0006 57 N12 2pz 0.0868 0.0299 0.7380 -0.3459 -0.3171 0.0668 0.7206 0.0300 -0.0714 0.0023 58 N12 2pz 0.1219 -0.0342 -0.5462 0.6031 0.3873 0.1445 -0.6533 -0.0682 -0.2761 -0.0883 59 N3 2py -0.0955 -0.0724 0.1619 -0.3403 -0.6492 -0.0782 -0.5488 0.1011 0.1460 0.0236 60 N3 2py 0.1137 0.0667 -0.2981 0.4362 0.5508 0.1889 0.5573 -0.1121 0.0286 -0.0120 61 N45 1s 0.0153 0.0001 0.0105 -0.0017 0.0009 -0.0174 -0.0089 -0.0205 0.0053 -0.0014 62 N45 2px 0.0624 0.0503 0.0778 -0.0369 -0.2863 0.0792 -0.0696 -0.0141 0.0318 0.0464 63 N45 2px 0.0658 0.0159 -0.0465 0.2411 0.3652 -0.2681 -0.0179 -0.1296 0.1389 0.1414 64 N45 2py -0.8000 -0.0099 0.2966 0.1988 0.2309 0.0817 -0.0682 0.0966 -0.0983 0.0654 65 N45 2py 0.8662 -0.0317 -0.2026 -0.2206 -0.2170 -0.1583 -0.0270 -0.2722 0.0901 -0.0777 66 N45 2pz -0.6907 0.0199 0.4259 0.1530 0.0623 -0.0567 -0.1623 -0.0276 -0.0416 -0.0662 67 N45 2pz 0.4805 -0.0199 -0.6064 -0.0307 -0.0059 -0.1190 0.1719 0.1041 -0.2865 -0.0550 68 N6 2py -0.3860 0.0327 0.0311 0.3352 -0.0431 -0.0163 -0.0322 0.0675 -0.0735 -0.0071 69 N6 2py 0.3211 0.0095 -0.0215 -0.4995 -0.0456 0.1420 0.0602 -0.0327 -0.0801 -0.1625 Orbital 51 52 Energy 2.2398 2.2433 1 FE1 2py 0.0003 -0.0104 2 FE1 2py 0.0025 -0.0825 3 FE1 2py -0.0031 0.0937 4 FE1 2py 0.0088 0.0792 5 FE1 2py 0.0033 0.0177 6 FE1 3d2- 0.0000 0.0107 7 FE1 3d2- -0.0002 -0.0605 8 FE1 3d2- -0.0025 -0.1200 9 FE1 3d1- 0.0004 -0.0430 10 FE1 3d1- -0.0021 0.0661 11 FE1 3d1- -0.0027 -0.2051 12 FE1 4f3- -0.0053 -0.0002 13 FE1 4f2- -0.0001 -0.0097 14 FE1 4f1- -0.0001 -0.0043 15 FE2 2py -0.0012 -0.0042 16 FE2 2py -0.0099 -0.0335 17 FE2 2py 0.0126 0.0350 18 FE2 2py -0.0139 0.1226 19 FE2 2py -0.0040 0.0486 20 FE2 3d2- -0.0006 0.0158 21 FE2 3d2- 0.0017 -0.0727 22 FE2 3d2- 0.0040 -0.1654 23 FE2 3d1- -0.0002 0.0307 24 FE2 3d1- 0.0007 -0.0366 25 FE2 3d1- -0.0048 0.1658 26 FE2 4f3- -0.0059 0.0000 27 FE2 4f2- -0.0002 0.0125 28 FE2 4f1- 0.0000 -0.0061 29 H23 1s 0.0026 -0.0068 30 H23 1s 0.0023 -0.4444 31 O1 2py 0.0096 0.0096 32 O1 2py 0.0007 -0.0501 33 O1 2py -0.1164 0.0972 34 O1 3d2- 0.5798 -0.5206 35 O1 3d1- 0.0468 -0.0326 36 O23 1s -0.0036 1.3371 37 O23 1s -0.0083 2.0176 38 O23 2px 0.0157 -0.0457 39 O23 2px 0.0046 0.0644 40 O23 2px -0.2029 -0.2731 41 O23 2py -0.0119 -0.0622 42 O23 2py 0.0054 0.0167 43 O23 2py 0.1186 -0.2838 44 O23 2pz -0.0002 -0.0102 45 O23 2pz 0.0041 0.0005 46 O23 2pz 0.0126 -0.0830 47 O23 3d2- -0.5766 -0.6880 48 O23 3d1- -0.0373 -0.0572 49 O23 3d0 -0.0040 -0.6709 50 O23 3d1+ 0.0703 0.0188 51 O23 3d2+ -0.9967 -0.2055 52 N12 1s 0.0000 -0.0011 53 N12 2px -0.0117 -0.0021 54 N12 2px 0.0362 0.0245 55 N12 2py 0.0067 -0.0204 56 N12 2py -0.0206 0.0347 57 N12 2pz 0.0000 -0.0330 58 N12 2pz 0.0005 0.1290 59 N3 2py -0.0072 -0.0081 60 N3 2py 0.0211 -0.0048 61 N45 1s 0.0001 -0.0024 62 N45 2px -0.0162 -0.0047 63 N45 2px 0.0421 0.0394 64 N45 2py 0.0085 -0.0205 65 N45 2py -0.0248 0.0249 66 N45 2pz 0.0006 0.0319 67 N45 2pz 0.0013 -0.1037 68 N6 2py -0.0089 -0.0066 69 N6 2py 0.0263 -0.0211 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.065272 0.004260 3124 u2dudu dudu -0.394410 0.155559 3125 u2dudu uddu -0.227869 0.051924 3132 u2dudu duud -0.227980 0.051975 3133 u2dudu udud -0.131368 0.017258 3135 u2dudu uudd -0.185451 0.034392 3299 u2uddu dudu -0.227646 0.051823 3300 u2uddu uddu -0.131522 0.017298 3307 u2uddu duud -0.131586 0.017315 3308 u2uddu udud -0.075823 0.005749 3310 u2uddu uudd -0.107039 0.011457 3544 uud2du dudu 0.105596 0.011150 3545 uud2du uddu 0.061009 0.003722 3552 uud2du duud 0.061039 0.003726 5133 u2duud dudu 0.227676 0.051837 5134 u2duud uddu 0.131543 0.017304 5135 u2duuu dddu 0.186437 0.034759 5144 u2duud duud 0.131604 0.017320 5145 u2duud udud 0.076315 0.005824 5146 u2duuu ddud 0.107652 0.011589 5149 u2duud uudd 0.107226 0.011497 5150 u2duuu dudd 0.152243 0.023178 5151 u2duuu uddd 0.117795 0.013876 5388 u2udud dudu 0.131783 0.017367 5389 u2udud uddu 0.076140 0.005797 5390 u2uduu dddu 0.107360 0.011526 5399 u2udud duud 0.076175 0.005803 5401 u2uduu ddud 0.061991 0.003843 5404 u2udud uudd 0.062064 0.003852 5405 u2uduu dudd 0.087698 0.007691 5406 u2uduu uddd 0.067840 0.004602 5745 uud2ud dudu -0.061507 0.003783 5949 u2uudd dudu 0.185974 0.034587 5950 u2uudd uddu 0.107463 0.011548 5951 u2uudu dddu 0.152098 0.023134 5960 u2uudd duud 0.107499 0.011556 5961 u2uudd udud 0.062085 0.003854 5962 u2uudu ddud 0.087732 0.007697 5965 u2uudd uudd 0.087505 0.007657 5966 u2uudu dudd 0.124180 0.015421 5967 u2uudu uddd 0.096032 0.009222 8344 ududu2 dudu -0.121290 0.014711 8345 ududu2 uddu -0.070066 0.004909 8355 ududu2 duud -0.070098 0.004914 8359 ududu2 uudd -0.057092 0.003260 8446 uuddu2 dudu 0.063511 0.004034 9211 uduud2 dudu -0.070015 0.004902 9466 uuudd2 dudu 0.055148 0.003041 11497 u2uuud dddu -0.117946 0.013911 11500 u2uuud ddud -0.068248 0.004658 11502 u2uuud dudd -0.096373 0.009288 11503 u2uuud uddd -0.074648 0.005572 11504 u2uuuu dddd -0.091571 0.008385 11785 uduuu2 dddu -0.057312 0.003285 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.20 0.69 Integral section 0.00 0.00 Orbital transfm. 16.86 17.29 3-part. density 1143.89 1144.02 Integral section 0.98 1.55 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 489 494 Cond nr: .22E+10 .21E+10 CPU sec: 1243.8 1222.3 2466.2 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .19E+08 .15E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .21E+06 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .44E+10 .49E+09 CPU sec: 1332.5 1191.3 2523.8 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .24E+08 .49E+07 CPU sec: 2.9 2.1 5.1 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .27E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.2 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2579.6 2416.0 4995.5 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916077 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002032-0.050178-0.008390-0.168826-0.151221-0.067835-0.248627-0.754255-1.447299 0.010642 2 0.001970-0.050300-0.008499-0.168769-0.151442-0.067991-0.249027-0.754483-1.448542 0.002415 3 0.001962-0.050281-0.008505-0.168792-0.151408-0.067997-0.249032-0.754455-1.448507 0.000564 4 0.001967-0.050281-0.008504-0.168800-0.151415-0.068000-0.249030-0.754459-1.448521 0.000668 5 0.001965-0.050274-0.008506-0.168810-0.151405-0.068003-0.249031-0.754450-1.448514 0.000026 6 0.001965-0.050274-0.008506-0.168810-0.151404-0.068003-0.249031-0.754449-1.448512 0.000009 7 0.001965-0.050274-0.008506-0.168810-0.151404-0.068003-0.249031-0.754449-1.448512 0.000011 8 0.001966-0.050274-0.008505-0.168810-0.151405-0.068003-0.249030-0.754450-1.448512 0.000134 9 0.001965-0.050274-0.008506-0.168810-0.151404-0.068003-0.249031-0.754449-1.448512 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00050203 0.00146302 0.00196505 VJTIP 0.00006848 0.00006015 0.00012862 VJTIM -0.01468757 -0.03571477 -0.05040235 ATVX -0.00608145 -0.00242424 -0.00850569 AIVX -0.10030344 -0.06850666 -0.16881009 VJAIP -0.04263166 -0.03815804 -0.08078970 VJAIM -0.03657159 -0.03404296 -0.07061455 BVATP -0.00591904 -0.00056463 -0.00648366 BVATM -0.02183614 -0.03968322 -0.06151936 BJATP -0.08056274 -0.03668987 -0.11725261 BJATM -0.08377456 -0.04800367 -0.13177823 BJAIP -0.30867299 -0.18031260 -0.48898559 BJAIM -0.12662712 -0.13883657 -0.26546369 Summed: -0.82709778 -0.62141405 -1.44851183 Reference energy: -303.6213798267 E2 (Non-variational): -1.4485118309 Shift correction: -0.0250392236 E2 (Variational): -1.4735510545 Total energy: -305.0949308812 Residual norm: 0.0000000234 Reference weight: 0.73247 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0765087168 One Inactive Excited: -0.4158758731 Two Inactive Excited: -0.9561272410 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.33313464 -0.00006497 -0.00008306 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.32725587 0.00006670 0.00008348 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.30128863 0.00002262 0.00002953 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.27982317 0.00000997 0.00001390 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.27451467 0.00000729 0.00000858 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.26088651 0.00000313 0.00000443 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.24827470 -0.00002841 -0.00003366 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.23748949 -0.00000362 -0.00000564 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.23563392 -0.00000888 -0.00001232 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.23003770 0.00000729 0.00001249 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.22655798 -0.00001750 -0.00002015 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.21649070 -0.00002320 -0.00003665 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.21249736 -0.00000045 0.00000063 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.20469077 -0.00001766 -0.00002524 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.20187016 -0.00000380 -0.00000543 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.19793364 -0.00000136 -0.00000498 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.19716235 0.00001020 0.00000990 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.18402879 0.00001027 0.00001309 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.17803963 -0.00006711 -0.00006700 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.15772035 -0.00001168 -0.00000996 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.15273355 0.00001344 0.00001135 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.06468855 -0.00001473 -0.00000773 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.04976164 -0.00004982 -0.00001781 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.04622616 -0.00001516 -0.00000245 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.04459961 0.00002455 0.00000862 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.04176502 0.00001340 0.00000339 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.03575506 0.00007250 0.00001934 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.03252880 0.00008430 0.00001970 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.02672646 -0.00015922 -0.00003030 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.02524448 -0.00009869 -0.00001795 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.02300245 -0.00005435 -0.00000888 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.02061968 -0.00002482 -0.00000439 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.01860165 0.00003292 0.00000419 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.01804399 0.00000847 0.00000051 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.01757706 -0.00001870 -0.00000267 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.01407991 0.00006934 0.00000695 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.01238943 -0.00000375 -0.00000015 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.01055634 0.00004699 0.00000379 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.00830847 0.00004632 0.00000277 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.00661078 0.00002265 0.00000115 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.00385951 -0.00001345 -0.00000037 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.00035280 0.00007819 0.00000020 0.00000000 VJTU 1 Mu1.0043 In1.007 0.00433649 0.00013204 -0.00000444 0.00000000 VJTU 1 Mu1.0044 In1.007 0.00604302 -0.00010867 0.00000438 0.00000000 VJTU 1 Mu1.0045 In1.007 0.00884838 0.00006682 -0.00000406 0.00000000 VJTU 1 Mu1.0046 In1.007 0.01031882 0.00016978 -0.00001240 0.00000000 VJTU 1 Mu1.0047 In1.007 0.01242243 -0.00006610 0.00000479 0.00000000 VJTU 1 Mu1.0048 In1.007 0.01377265 0.00008915 -0.00000859 0.00000000 VJTU 1 Mu1.0049 In1.007 0.01639640 -0.00019317 0.00002074 0.00000000 VJTU 1 Mu1.0050 In1.007 0.01952150 -0.00011768 0.00001579 0.00000000 VJTU 1 Mu1.0051 In1.007 0.02366185 0.00006860 -0.00001091 0.00000000 VJTU 1 Mu1.0052 In1.007 0.02403333 0.00003134 -0.00000425 0.00000000 VJTU 1 Mu1.0053 In1.007 0.02502269 0.00005655 -0.00001002 0.00000000 VJTU 1 Mu1.0054 In1.007 0.02611307 0.00005646 -0.00001061 0.00000000 VJTU 1 Mu1.0055 In1.007 0.02638299 0.00029030 -0.00005054 -0.00000001 VJTU 1 Mu1.0056 In1.007 0.02729426 -0.00029850 0.00005501 -0.00000002 VJTU 1 Mu1.0057 In1.007 0.02759908 -0.00011960 0.00002175 0.00000000 VJTU 1 Mu1.0058 In1.007 0.02828803 0.00029653 -0.00005590 -0.00000002 VJTU 1 Mu1.0059 In1.007 0.02997335 -0.00014749 0.00002894 0.00000000 VJTU 1 Mu1.0060 In1.007 0.03098630 -0.00026821 0.00005514 -0.00000001 VJTU 1 Mu1.0061 In1.007 0.03144951 0.00052618 -0.00011054 -0.00000006 VJTU 1 Mu1.0062 In1.007 0.03203202 -0.00038873 0.00008255 -0.00000003 VJTU 1 Mu1.0063 In1.007 0.03265055 -0.00058329 0.00012662 -0.00000007 VJTU 1 Mu1.0064 In1.007 0.03341927 0.00023395 -0.00005170 -0.00000001 VJTU 1 Mu1.0065 In1.007 0.03566974 0.00016488 -0.00003886 -0.00000001 VJTU 1 Mu1.0066 In1.007 0.03651039 0.00005870 -0.00001466 0.00000000 VJTU 1 Mu1.0067 In1.007 0.03825207 0.00002333 -0.00000554 0.00000000 VJTU 1 Mu1.0068 In1.007 0.03976252 0.00002966 -0.00000769 0.00000000 VJTU 1 Mu1.0069 In1.007 0.04344235 0.00006057 -0.00001894 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0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.72339037 0.00001129 0.00000779 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.59601449 -0.00009833 -0.00009184 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.55765379 -0.00022595 -0.00030312 0.00000007 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.52926042 0.00011644 0.00017459 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.52666037 -0.00016431 -0.00029357 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.51048537 0.00021537 0.00032912 0.00000007 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.49703173 0.00014345 0.00020141 0.00000003 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.47861437 0.00032432 0.00046408 0.00000015 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.47745891 0.00052966 0.00077871 0.00000041 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.47213849 0.00051465 0.00078397 0.00000040 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.44553770 0.00027351 0.00038290 0.00000010 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.42832516 -0.00011632 -0.00014861 0.00000002 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.42633720 0.00004366 0.00006332 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.88321744 -0.00003410 -0.00002511 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.87388361 -0.00004324 0.00001196 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.86061130 0.00012163 0.00002578 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.83821898 0.00009629 0.00010159 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.83026862 0.00003105 0.00000485 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.82560899 -0.00005048 -0.00003717 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.82079373 -0.00000668 -0.00001740 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.81101294 -0.00011727 -0.00001936 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 -0.78997315 0.00003147 0.00006743 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.013 -0.77575051 0.00009562 0.00018122 0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.013 -0.76712902 0.00009686 0.00014870 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 -0.73319425 0.00003278 0.00003060 0.00000000 VJTIP 2 Mu2.0013 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0.00110619 0.00000092 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59302574 0.00017463 0.00024244 0.00000004 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.58770532 -0.00040560 -0.00052612 0.00000021 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.56110453 -0.00068944 -0.00094213 0.00000065 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.54389199 -0.00015995 -0.00026025 0.00000004 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.54190403 0.00000093 -0.00000362 0.00000000 VJTIM 1 Mu1.0006 In1.004 In1.003 4.23049150 0.15971571 -0.03785014 -0.00604526 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.09080949 -0.00000661 -0.00000338 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.03630204 -0.00000571 -0.00000142 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.11155233 -0.00001377 0.00001208 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.17554170 -0.00000104 0.00000886 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.18588426 -0.00002971 0.00005052 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.19252033 0.00007629 -0.00011718 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.21095578 0.00001402 -0.00001624 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.28201470 0.00000794 -0.00001192 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.11479999 -0.00001884 0.00000828 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.06029254 -0.00001726 0.00000077 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.08756183 -0.00019326 0.00009159 -0.00000002 VJTIM 1 Mu1.0004 In1.009 In1.008 0.15155121 -0.00010798 0.00006023 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.16189376 -0.00001494 -0.00022313 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.16852984 0.00020987 0.00022889 0.00000005 VJTIM 1 Mu1.0007 In1.009 In1.008 0.18696528 0.00000549 0.00001173 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.25802420 0.00001612 -0.00002132 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.17322106 -0.00000746 -0.00000722 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.11871362 -0.00001152 -0.00000748 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.02914075 -0.00009680 0.00001770 0.00000000 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0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.78558797 -0.00003299 -0.00001376 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.63773360 -0.00107603 -0.00105206 0.00000113 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.57374422 -0.00029740 -0.00031909 0.00000009 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.56340166 -0.00059864 -0.00051757 0.00000031 VJTIM 1 Mu1.0006 In1.011 In1.010 -0.55676559 0.00075367 0.00057709 0.00000043 VJTIM 1 Mu1.0007 In1.011 In1.010 -0.53833015 0.00003687 0.00003148 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 -0.46727122 -0.00006843 -0.00005154 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 -0.42065006 0.00001200 0.00000621 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 -0.32484006 0.00001173 0.00004497 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.010 -0.32401655 0.00005270 0.00005967 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.010 -0.31729057 -0.00010035 -0.00008563 0.00000001 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.27683549 -0.00018650 -0.00021959 0.00000004 VJTIM 1 Mu1.0014 In1.011 In1.010 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0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.02388192 0.00004526 -0.00000352 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.008 0.09494084 0.00001100 -0.00000068 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.14156200 -0.00005152 0.00003654 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.23737200 0.00008542 -0.00007746 -0.00000001 VJTIM 1 Mu1.0011 In1.012 In1.008 0.23819551 -0.00006208 0.00005813 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.008 0.24492149 0.00021806 -0.00021078 -0.00000005 VJTIM 1 Mu1.0013 In1.012 In1.008 0.28537657 0.00015319 -0.00015675 -0.00000002 VJTIM 1 Mu1.0014 In1.012 In1.008 0.28628771 0.00006540 -0.00005801 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.008 0.29407698 0.00039246 -0.00040366 -0.00000016 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.83106629 0.00003090 0.00002545 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.77655884 -0.00004308 -0.00003928 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.62870447 0.00003950 0.00003979 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.56471509 0.00058351 0.00060249 0.00000035 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.55437254 0.00060493 0.00062108 0.00000038 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.54773646 0.00021161 0.00024458 0.00000005 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.52930102 0.00004217 0.00005192 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.45824210 0.00002293 0.00002867 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.41162094 -0.00008283 -0.00009994 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.31581094 -0.00002508 -0.00000307 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.31498743 0.00002718 0.00000189 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.30826145 0.00002004 -0.00000093 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.26780637 -0.00005208 -0.00006388 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.26689522 -0.00003263 -0.00004642 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.25910596 -0.00003473 -0.00002576 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.24026639 0.00014180 0.00018233 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.23557557 -0.00014644 -0.00018504 0.00000003 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.19688669 -0.00079913 -0.00077615 0.00000062 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.18747381 0.00092284 0.00086871 0.00000080 VJTIM 1 Mu1.0020 In1.012 In1.009 0.05155075 -0.00006997 0.00002104 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.009 0.05480346 -0.00004145 0.00001304 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.91347786 -0.00005390 -0.00003913 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.85897042 -0.00004037 -0.00003540 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.71111605 -0.00017893 -0.00016545 0.00000003 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.64712667 0.00006074 0.00011911 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.63678411 -0.00020459 -0.00015851 0.00000003 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.63014804 0.00079340 0.00076304 0.00000061 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.61171259 0.00007112 0.00007244 0.00000001 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.54065367 0.00003155 0.00003994 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.49403251 -0.00007436 -0.00009207 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.39822251 -0.00001844 0.00000630 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.39739900 0.00006461 0.00004581 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.39067302 -0.00000981 -0.00001979 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.35021794 0.00002253 0.00002732 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.34930680 -0.00001404 -0.00001737 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.34151753 0.00016107 0.00018162 0.00000003 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.32267796 0.00018786 0.00019252 0.00000004 VJTIM 1 Mu1.0017 In1.012 In1.010 -0.31798714 -0.00028269 -0.00033070 0.00000009 VJTIM 1 Mu1.0018 In1.012 In1.010 -0.27929827 -0.00011186 -0.00013272 0.00000001 VJTIM 1 Mu1.0019 In1.012 In1.010 -0.26988538 0.00067809 0.00076083 0.00000052 VJTIM 1 Mu1.0020 In1.012 In1.010 -0.03086083 0.00030492 0.00005509 0.00000002 VJTIM 1 Mu1.0021 In1.012 In1.010 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0.00009824 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.26890984 0.00041181 0.00057335 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.25007027 0.00003723 0.00004465 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24537945 -0.00010348 -0.00013294 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20669057 0.00092829 0.00093533 0.00000087 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19727769 0.00094757 0.00092366 0.00000088 VJTIM 1 Mu1.0020 In1.013 In1.009 0.04174686 0.00039648 -0.00009852 -0.00000004 VJTIM 1 Mu1.0021 In1.013 In1.009 0.04499958 -0.00029915 0.00008162 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.92328174 -0.00003817 -0.00006265 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.86877430 -0.00005601 -0.00008417 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.72091993 -0.00016078 -0.00013008 0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.65693055 0.00007819 0.00000435 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.64658799 -0.00002944 -0.00010636 0.00000000 VJTIM 1 Mu1.0006 In1.013 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VJTIM 1 Mu1.0019 In1.013 In1.010 -0.27968926 0.00070364 0.00082601 0.00000058 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.04066471 -0.00010381 -0.00002088 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.03741200 -0.00085775 -0.00018276 0.00000016 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.93057108 0.00008786 0.00005192 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.87606364 0.00011449 0.00013240 0.00000002 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.72820927 -0.00022065 -0.00019572 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.66421989 -0.00036149 -0.00036610 0.00000013 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.65387733 -0.00003212 -0.00021050 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.64724126 -0.00159411 -0.00161351 0.00000257 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.62880582 -0.00006187 -0.00007148 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.55774689 -0.00002336 -0.00002822 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.51112573 0.00029573 0.00034920 0.00000010 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.41531573 0.00008331 0.00008944 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.41449222 0.00000912 -0.00001556 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.40776625 -0.00003956 -0.00006581 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.36731116 0.00000792 0.00008468 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.36640002 0.00013486 0.00018402 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.35861075 0.00026260 0.00022751 0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.33977118 -0.00012335 -0.00019986 0.00000002 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.33508036 0.00025344 0.00033619 0.00000009 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29639149 0.00071843 0.00083176 0.00000060 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28697860 -0.00099640 -0.00115759 0.00000115 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.04795405 -0.00005311 -0.00001282 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04470134 0.00235320 0.00059091 0.00000139 VJTIM 1 Mu1.0001 In1.013 In1.012 -1.00395353 0.00002739 0.00000473 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.94944609 0.00002625 0.00002009 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.80159172 0.00033894 0.00025929 0.00000009 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.73760234 0.00030189 0.00036929 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.72725978 0.00018989 0.00007306 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.72062371 -0.00058140 -0.00054572 0.00000032 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.70218827 -0.00003317 -0.00003211 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.63112934 -0.00004841 -0.00006222 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58450818 0.00008103 0.00008592 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48869818 0.00004166 0.00005464 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.48787467 0.00016653 0.00013950 0.00000002 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.48114869 -0.00026895 -0.00021936 0.00000006 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.44069361 -0.00016762 -0.00017770 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.43978247 -0.00002905 -0.00001222 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.43199320 -0.00026313 -0.00025862 0.00000007 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.41315363 -0.00009765 -0.00008830 0.00000001 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.40846281 -0.00001429 -0.00000477 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.36977394 -0.00033104 -0.00038961 0.00000013 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.36036105 -0.00027548 -0.00033026 0.00000009 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.12133650 -0.00052698 -0.00035218 0.00000019 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.11808379 0.00047625 0.00032088 0.00000015 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.29466891 -0.00003129 -0.00003549 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.24016146 0.00003401 0.00002984 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.09230709 0.00034970 0.00018027 0.00000006 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.02831771 0.00032495 0.00005060 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.01797516 -0.00051407 -0.00005760 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.01133908 -0.00025913 -0.00001735 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00709636 -0.00001212 0.00000072 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.07815528 -0.00006527 0.00002813 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12477644 0.00000362 0.00000929 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.22058644 -0.00001851 0.00002085 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.22140995 0.00006966 -0.00006620 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22813593 -0.00013160 0.00013608 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26859101 0.00017353 -0.00016932 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.26950215 -0.00027987 0.00028562 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27729142 -0.00012799 0.00011946 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29613099 -0.00026625 0.00027792 -0.00000007 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.31865940 -0.00001239 0.00000600 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.26415196 0.00004886 0.00000839 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.11629759 0.00006206 0.00002441 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.05230821 0.00021279 0.00003983 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.04196565 -0.00035471 0.00005843 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.03532958 -0.00023007 0.00002007 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.01689414 -0.00002618 -0.00000231 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.05416478 0.00000403 -0.00000441 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.10078595 -0.00006136 0.00001682 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19659595 -0.00003095 0.00004146 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19741946 0.00002294 -0.00001552 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20414543 0.00003158 -0.00006358 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24460052 0.00004062 -0.00001669 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24551166 -0.00012340 0.00011845 -0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25330093 0.00022671 -0.00021671 -0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27214049 -0.00012629 0.00010204 -0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27683131 0.00006634 -0.00002731 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.87184234 0.00010271 0.00006893 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.81733490 -0.00009860 -0.00010626 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.66948053 -0.00235168 -0.00229668 0.00000540 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.60549115 -0.00085462 -0.00087578 0.00000075 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.59514859 0.00135599 0.00139708 0.00000189 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.58851252 0.00051948 0.00063175 0.00000033 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.57007708 0.00000894 -0.00000178 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.49901815 0.00009285 0.00007805 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.45239699 -0.00000581 -0.00000935 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.35658699 0.00009885 0.00007601 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.35576348 0.00000756 -0.00008467 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.34903750 0.00010728 0.00021216 0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.30858242 -0.00019494 -0.00018729 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.30767128 0.00037337 0.00042767 0.00000016 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.29988201 0.00017873 0.00021644 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.28104244 0.00044197 0.00048746 0.00000022 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.27635162 0.00038475 0.00041064 0.00000016 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.23766275 -0.00031934 -0.00036334 0.00000012 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.22824986 0.00015251 0.00015253 0.00000002 VJTIM 1 Mu1.0020 In1.014 In1.009 0.01077469 -0.00044622 0.00002617 -0.00000001 VJTIM 1 Mu1.0021 In1.014 In1.009 0.01402740 0.00052236 -0.00003965 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.95425392 0.00002658 0.00001934 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.89974647 0.00013234 0.00007498 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.75189210 -0.00152773 -0.00141672 0.00000216 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.68790272 0.00043981 0.00042336 0.00000019 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.67756017 -0.00072654 -0.00058790 0.00000043 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.67092409 -0.00106705 -0.00095062 0.00000101 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.65248865 -0.00003754 -0.00004409 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.58142973 0.00002242 -0.00000723 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.53480857 -0.00005257 -0.00006530 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.43899857 0.00014557 0.00016641 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.43817505 0.00007273 0.00006208 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.43144908 0.00014443 0.00024081 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.39099400 -0.00015322 -0.00018848 0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.39008285 0.00019483 0.00023426 0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38229358 0.00033881 0.00040542 0.00000014 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36345402 -0.00003230 -0.00003050 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35876320 0.00001799 0.00002803 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.32007432 -0.00008915 -0.00009831 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31066144 -0.00020927 -0.00025644 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.07163688 -0.00004488 -0.00001059 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.06838417 -0.00059226 -0.00023802 0.00000014 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.96154326 0.00003475 0.00001055 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.90703581 -0.00011827 -0.00001795 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.75918144 -0.00105511 -0.00090591 0.00000096 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.69519206 -0.00029438 -0.00025023 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.68484951 0.00097277 0.00045464 0.00000044 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.67821343 0.00068696 0.00036998 0.00000025 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.65977799 0.00007725 0.00008718 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.58871907 0.00000114 0.00002465 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54209791 0.00027813 0.00029108 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44628791 0.00022412 0.00023987 0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44546440 0.00008386 0.00001500 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.43873842 -0.00018354 -0.00027293 0.00000005 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.39828334 -0.00008937 0.00002315 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.39737220 0.00040803 0.00046022 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.38958293 -0.00032124 -0.00038261 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.37074336 0.00022559 0.00025017 0.00000006 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36605254 -0.00007177 -0.00011244 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.32736366 -0.00036576 -0.00042469 0.00000016 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.31795078 0.00018540 0.00028040 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.07892623 -0.00097530 -0.00041943 0.00000041 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.07567351 0.00298472 0.00126313 0.00000377 VJTIM 1 Mu1.0001 In1.014 In1.012 -1.03492571 0.00001177 0.00000888 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.98041826 0.00012602 0.00007848 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.83256389 -0.00194883 -0.00155395 0.00000303 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.76857451 0.00096717 0.00083035 0.00000080 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.75823196 -0.00086583 -0.00075599 0.00000065 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.75159588 -0.00122563 -0.00102411 0.00000126 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.73316044 -0.00002498 -0.00002527 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.66210152 -0.00007881 -0.00009273 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.61548036 0.00011684 0.00010628 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.51967036 0.00028176 0.00028501 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.51884685 0.00027064 0.00026497 0.00000007 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.51212087 -0.00017109 -0.00014333 0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.47166579 -0.00020676 -0.00020539 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.47075464 0.00018726 0.00021539 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.46296537 0.00001045 0.00003909 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.44412581 -0.00031560 -0.00033735 0.00000011 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.43943499 -0.00029316 -0.00032758 0.00000010 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.40074611 -0.00003986 -0.00002478 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.39133323 -0.00034211 -0.00040303 0.00000014 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.15230867 -0.00029929 -0.00022829 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.14905596 0.00059190 0.00044434 0.00000026 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.04472959 0.00003206 0.00005132 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.99022214 0.00005182 -0.00004672 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.84236777 0.00058737 0.00043343 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.77837839 -0.00077322 -0.00074765 0.00000058 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.76803584 0.00006722 0.00044676 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.76139976 -0.00036812 -0.00009532 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74296432 -0.00002858 -0.00004904 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.67190540 0.00008647 0.00007368 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62528424 -0.00013180 -0.00013886 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.52947424 -0.00024526 -0.00025933 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52865073 -0.00014979 -0.00006338 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52192475 0.00046624 0.00055426 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48146967 0.00000659 -0.00009041 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48055852 -0.00029976 -0.00033337 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47276926 0.00021632 0.00024386 0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45392969 0.00033330 0.00036731 0.00000012 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44923887 0.00004539 0.00007194 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41054999 0.00018873 0.00020359 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40113711 -0.00018238 -0.00029594 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.16211255 0.00068293 0.00053587 0.00000037 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.15885984 -0.00128435 -0.00103287 0.00000133 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.30778623 0.00000779 0.00000782 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.25327879 -0.00000362 -0.00000232 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.10542442 -0.00016133 -0.00009294 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.04143504 -0.00030173 -0.00006908 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.03109248 0.00010260 0.00002191 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.02445641 0.00004284 0.00000874 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 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Mu1.0003 In1.015 In1.008 -0.12941491 0.00005760 0.00005919 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.06542553 -0.00013685 -0.00002677 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.05508298 0.00007537 -0.00004434 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.04844690 0.00030520 -0.00001068 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.03001146 0.00003848 0.00000410 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.04104746 0.00006204 -0.00001429 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08766862 -0.00004356 0.00002217 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18347862 0.00007689 -0.00006605 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18430213 -0.00004999 0.00005600 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.19102811 0.00017117 -0.00016258 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23148319 0.00025496 -0.00023753 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.23239434 0.00015618 -0.00014788 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.24018361 0.00050573 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In1.009 -0.36888080 -0.00000597 0.00001025 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36215483 -0.00002071 -0.00006318 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32169975 0.00008311 0.00012301 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32078860 -0.00018282 -0.00020801 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31299933 -0.00008246 -0.00005262 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29415977 -0.00008983 -0.00008646 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28946895 -0.00034963 -0.00036170 0.00000013 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.25078007 -0.00053314 -0.00059585 0.00000032 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24136719 0.00060189 0.00067187 0.00000040 VJTIM 1 Mu1.0020 In1.015 In1.009 -0.00234263 0.00027585 0.00000355 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.00091008 -0.00030014 0.00000145 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.96737124 -0.00002162 -0.00002158 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.91286379 -0.00006878 -0.00005187 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.76500942 0.00068964 0.00066136 0.00000046 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.70102005 -0.00028163 -0.00024355 0.00000007 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.69067749 0.00024461 0.00021085 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.68404142 0.00075569 0.00067534 0.00000051 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.66560597 0.00003929 0.00003518 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.59454705 0.00003168 0.00003084 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54792589 -0.00004553 -0.00004323 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45211589 -0.00008328 -0.00008073 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45129238 0.00002923 0.00002309 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44456640 -0.00011573 -0.00012465 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40411132 0.00036663 0.00040895 0.00000015 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40320018 -0.00005201 -0.00003941 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 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Mu1.0007 In1.015 In1.011 -0.67289531 -0.00005787 -0.00004597 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.60183639 -0.00009000 -0.00010241 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55521523 0.00010818 0.00012291 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.45940523 -0.00013906 -0.00016005 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.45858172 -0.00015173 -0.00010423 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45185574 0.00022824 0.00019375 0.00000004 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41140066 -0.00066131 -0.00065533 0.00000043 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.41048952 -0.00021249 -0.00024949 0.00000005 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40270025 -0.00095100 -0.00098251 0.00000093 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38386068 -0.00023642 -0.00023972 0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.37916986 0.00011112 0.00013194 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34048098 -0.00027957 -0.00031790 0.00000009 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33106810 -0.00040008 -0.00046256 0.00000019 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.09204355 -0.00084224 -0.00047047 0.00000040 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08879084 0.00041608 0.00022992 0.00000010 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.04804303 -0.00001004 -0.00001423 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.99353559 -0.00004069 -0.00002719 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.84568121 0.00093007 0.00074154 0.00000069 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.78169184 -0.00063995 -0.00054508 0.00000035 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.77134928 0.00023526 0.00020567 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.76471321 0.00036545 0.00028963 0.00000011 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.74627776 -0.00001046 -0.00001032 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.67521884 -0.00000271 -0.00000692 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.62859768 0.00006691 0.00008222 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53278768 -0.00013318 -0.00013485 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53196417 -0.00014463 -0.00011639 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52523819 0.00008203 0.00008422 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48478311 0.00004731 0.00006611 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48387197 0.00001349 0.00001026 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47608270 -0.00019334 -0.00020364 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45724313 0.00001621 0.00003999 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45255231 0.00029510 0.00029100 0.00000009 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41386343 0.00044753 0.00053878 0.00000024 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40445055 -0.00028672 -0.00037131 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.16542600 0.00028390 0.00019257 0.00000005 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.16217329 0.00052158 0.00042160 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.05784691 0.00003649 0.00001310 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.00333947 0.00000993 0.00004318 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.85548509 -0.00016384 -0.00009604 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.79149572 0.00041319 0.00036760 0.00000015 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.78115316 -0.00007005 -0.00020935 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.77451709 0.00003372 -0.00010922 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.75608164 0.00003747 0.00002754 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.68502272 0.00013655 0.00013767 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63840156 -0.00003326 -0.00001828 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54259156 -0.00004118 -0.00003280 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54176805 -0.00032241 -0.00035296 0.00000011 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53504207 0.00034010 0.00030771 0.00000010 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49458699 0.00056448 0.00060286 0.00000034 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49367585 0.00008340 0.00005488 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48588658 0.00071586 0.00066807 0.00000048 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46704701 0.00009474 0.00007163 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46235619 0.00009949 0.00008788 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42366731 -0.00031091 -0.00038454 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41425443 -0.00001303 -0.00005051 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.17522988 0.00060351 0.00056260 0.00000034 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.17197717 0.00018061 0.00010511 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.08881909 0.00003173 0.00001584 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.03431164 -0.00003668 0.00000400 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.88645727 0.00070591 0.00044229 0.00000031 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.82246789 -0.00034114 -0.00028244 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.81212534 0.00020071 0.00015634 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.80548926 0.00042517 0.00032233 0.00000014 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.78705382 0.00004593 0.00003585 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.71599490 0.00011341 0.00011559 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.66937373 -0.00002259 -0.00001522 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57356373 -0.00037217 -0.00035486 0.00000013 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57274022 -0.00062297 -0.00058556 0.00000036 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56601425 0.00061366 0.00058065 0.00000036 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52555916 0.00056940 0.00063262 0.00000036 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52464802 -0.00037347 -0.00042833 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51685875 0.00027786 0.00019324 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.49801919 0.00013834 0.00013275 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49332837 0.00005611 0.00007669 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45463949 0.00022053 0.00026013 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44522660 0.00012615 0.00016165 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.20620205 0.00069087 0.00064095 0.00000044 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.20294934 0.00020662 0.00016477 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.33776927 -0.00001995 -0.00002018 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.28326183 -0.00001042 -0.00001092 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.13540746 -0.00014055 -0.00010820 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.07141808 -0.00030817 -0.00012364 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.06107552 -0.00011562 -0.00004656 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.05443945 0.00025029 0.00009604 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.03600401 -0.00001768 -0.00000192 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.03505491 -0.00003385 0.00000492 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.08167608 0.00007161 -0.00003045 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17748608 0.00002387 -0.00001306 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17830959 -0.00000998 0.00001216 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18503556 0.00007342 -0.00006752 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22549065 -0.00000714 0.00000582 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22640179 0.00014789 -0.00013777 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.23419106 -0.00002737 0.00003745 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.25303062 -0.00021378 0.00021037 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25772144 0.00024953 -0.00022750 -0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29641032 0.00048831 -0.00053938 -0.00000026 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.36175977 -0.00005491 -0.00003070 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.30725233 -0.00003224 0.00000040 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.15939795 -0.00022036 -0.00016773 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.09540858 -0.00010842 -0.00001740 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.08506602 -0.00017654 -0.00000431 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.07842995 0.00045129 -0.00012000 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.05999450 0.00002569 -0.00000258 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.01106442 -0.00007196 0.00000530 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05768558 0.00007461 -0.00002592 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15349558 0.00004505 -0.00004166 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.15431909 0.00003527 -0.00004887 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.16104507 -0.00006477 0.00009521 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.20150015 -0.00025584 0.00024084 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.20241129 0.00011315 -0.00009855 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.21020056 -0.00024580 0.00024757 -0.00000006 VJTIM 1 Mu1.0016 In1.016 In1.008 0.22904013 -0.00018459 0.00018426 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.23373095 -0.00011784 0.00007726 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.27241983 0.00026602 -0.00025481 -0.00000007 VJTIM 1 Mu1.0019 In1.016 In1.008 0.28183271 0.00017233 -0.00021769 -0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.91494271 0.00005475 0.00003966 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.86043526 0.00002522 0.00001551 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.71258089 0.00083886 0.00080151 0.00000067 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.64859151 0.00085907 0.00085850 0.00000074 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.63824896 0.00036619 0.00034173 0.00000013 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.63161288 -0.00065105 -0.00063416 0.00000041 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.61317744 0.00002016 0.00001662 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.54211852 0.00003601 0.00002373 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49549736 -0.00012078 -0.00013886 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.39968736 -0.00001691 -0.00000216 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.39886385 -0.00000515 -0.00001041 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39213787 -0.00007196 -0.00010912 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35168279 0.00015164 0.00018742 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.35077165 -0.00011625 -0.00016305 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34298238 -0.00002272 0.00004626 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32414281 0.00025792 0.00033556 0.00000009 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.31945199 -0.00052409 -0.00054590 0.00000029 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.28076311 -0.00094617 -0.00107592 0.00000102 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27135023 0.00064618 0.00073149 0.00000047 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.03232568 -0.00008937 -0.00001440 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02907296 -0.00075611 -0.00011978 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.99735428 -0.00009301 -0.00007262 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.94284684 -0.00009389 -0.00007587 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.79499247 -0.00013647 -0.00012818 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.73100309 -0.00006677 -0.00001651 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.72066053 -0.00017780 -0.00014593 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.71402446 0.00124379 0.00113821 0.00000142 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.69558902 0.00006611 0.00007286 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.62453009 -0.00003731 -0.00002690 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57790893 -0.00000719 -0.00000528 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48209893 -0.00005060 -0.00002626 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48127542 -0.00003849 -0.00004986 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47454944 -0.00011557 -0.00012023 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43409436 -0.00026066 -0.00024885 0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43318322 -0.00003909 -0.00003752 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42539395 -0.00039903 -0.00038260 0.00000015 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40655438 -0.00000122 -0.00000385 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40186356 -0.00023205 -0.00025522 0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36317469 -0.00004776 -0.00006201 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35376180 0.00049877 0.00060572 0.00000030 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.11473725 -0.00059660 -0.00038600 0.00000023 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.11148454 0.00004581 0.00008760 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.00464362 0.00018083 0.00009581 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.95013618 0.00010144 0.00005632 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.80228181 0.00228191 0.00204926 0.00000468 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.73829243 0.00050581 0.00040171 0.00000020 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.72794987 0.00100105 0.00075902 0.00000076 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.72131380 -0.00174162 -0.00114546 0.00000199 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.70287836 -0.00008086 -0.00006746 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.63181943 0.00020260 0.00017615 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58519827 -0.00023690 -0.00022805 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.48938827 -0.00010955 -0.00013635 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.48856476 -0.00013102 -0.00014544 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48183879 0.00025871 0.00027112 0.00000007 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44138370 0.00084067 0.00094289 0.00000079 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.44047256 -0.00022943 -0.00025934 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43268329 0.00099677 0.00110429 0.00000110 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41384372 0.00046151 0.00055203 0.00000025 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.40915290 0.00030234 0.00032965 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37046403 -0.00079956 -0.00092991 0.00000074 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36105114 -0.00020673 -0.00027268 0.00000006 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.12202659 0.00109771 0.00077349 0.00000085 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.11877388 -0.00166025 -0.00111371 0.00000185 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.07802607 -0.00001288 -0.00001268 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.02351863 -0.00005641 -0.00003775 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.87566426 0.00055273 0.00042212 0.00000023 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.81167488 -0.00025210 -0.00023822 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.80133232 0.00029310 0.00022527 0.00000007 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.79469625 0.00053137 0.00044141 0.00000023 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.77626081 -0.00001571 -0.00000735 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.70520188 -0.00002309 -0.00002758 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.65858072 -0.00004901 -0.00002905 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56277072 -0.00004750 -0.00004013 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56194721 -0.00017552 -0.00013884 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55522123 0.00000379 0.00000756 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51476615 -0.00006417 -0.00002990 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51385501 -0.00000419 -0.00000435 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50606574 -0.00013843 -0.00011475 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.48722617 -0.00014610 -0.00015106 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48253535 0.00037666 0.00036075 0.00000014 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44384648 0.00018685 0.00022809 0.00000004 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43443359 0.00019715 0.00021407 0.00000004 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19540904 -0.00051826 -0.00046500 0.00000024 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.19215633 -0.00025297 -0.00015967 0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.08782995 -0.00010973 -0.00002649 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.03332251 -0.00009141 -0.00002350 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.88546814 -0.00086786 -0.00065537 0.00000057 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.82147876 -0.00007664 -0.00008909 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.81113620 -0.00017965 -0.00002039 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.80450013 0.00073146 0.00029074 0.00000021 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.78606469 0.00001780 0.00001752 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.71500576 -0.00018082 -0.00012252 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.66838460 0.00016573 0.00015714 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57257460 0.00014535 0.00013910 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57175109 0.00051835 0.00049964 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56502511 -0.00099499 -0.00105512 0.00000105 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52457003 -0.00062092 -0.00066411 0.00000041 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52365889 0.00008064 0.00006848 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51586962 -0.00087988 -0.00101778 0.00000090 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.49703005 -0.00014060 -0.00017847 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49233923 0.00014072 0.00011793 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45365036 0.00015510 0.00016067 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44423747 0.00060664 0.00069440 0.00000042 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20521292 -0.00066061 -0.00068844 0.00000045 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.20196021 0.00177089 0.00167483 0.00000297 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.11880213 -0.00010957 -0.00007916 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.06429468 -0.00017734 -0.00008080 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.91644031 0.00418453 0.00333972 0.00001398 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.85245093 -0.00098178 -0.00078500 0.00000077 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.84210838 0.00092739 0.00070075 0.00000065 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.83547230 0.00147756 0.00113272 0.00000167 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.81703686 0.00001968 0.00002898 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.74597794 -0.00009525 -0.00004794 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.69935678 0.00016715 0.00013957 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60354678 -0.00018479 -0.00016022 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60272327 0.00019847 0.00027941 0.00000006 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.59599729 -0.00074769 -0.00085073 0.00000064 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.55554221 -0.00039575 -0.00025840 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55463107 -0.00026752 -0.00031761 0.00000008 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.54684180 -0.00086559 -0.00094176 0.00000082 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.52800223 0.00009051 0.00007031 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52331141 0.00030221 0.00031405 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48462253 0.00013685 0.00014291 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47520965 0.00011621 0.00016825 0.00000002 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23618509 -0.00026693 -0.00033343 0.00000009 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.23293238 0.00164411 0.00161591 0.00000266 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.13191945 0.00002445 0.00003353 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.07741201 0.00003185 0.00001866 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.92955764 -0.00176518 -0.00146264 0.00000258 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.86556826 0.00056850 0.00044137 0.00000025 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.85522570 -0.00017868 -0.00012788 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.84858963 -0.00041905 -0.00031237 0.00000013 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.83015418 0.00001822 0.00002347 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.75909526 -0.00006362 -0.00004771 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.71247410 0.00008829 0.00008307 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61666410 0.00003025 0.00004052 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.61584059 -0.00030224 -0.00029109 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.60911461 0.00043720 0.00044183 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.56865953 -0.00060643 -0.00059762 0.00000036 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.56774839 0.00002376 0.00003291 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.55995912 -0.00071578 -0.00066928 0.00000048 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.54111955 -0.00019495 -0.00020038 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.53642873 -0.00020961 -0.00019467 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.49773985 -0.00039616 -0.00045389 0.00000018 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.48832697 0.00035841 0.00043368 0.00000016 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24930242 -0.00118846 -0.00128284 0.00000152 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24604971 0.00078496 0.00089015 0.00000070 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.35044088 -0.00002146 -0.00002215 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.29593344 0.00002218 0.00002389 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.14807907 0.00016313 0.00011992 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.08408969 0.00001783 0.00000501 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.07374713 -0.00038857 -0.00017828 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.06711106 -0.00004956 -0.00000919 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.04867561 -0.00001304 -0.00000223 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.02238331 -0.00002833 0.00000226 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06900447 0.00004050 -0.00001523 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16481447 -0.00005263 0.00003935 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16563798 -0.00001868 0.00001085 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.17236396 0.00000488 -0.00000445 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.21281904 0.00019592 -0.00017298 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21373018 -0.00003632 0.00003382 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.22151945 0.00011081 -0.00011464 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.24035902 -0.00024962 0.00023032 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24504984 0.00004053 -0.00004074 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28373872 0.00037539 -0.00041257 -0.00000015 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29315160 -0.00032040 0.00033070 -0.00000011 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.37443138 -0.00004230 -0.00001573 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.31992393 0.00000473 -0.00000998 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.17206956 -0.00010208 -0.00009852 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.10808018 0.00005640 0.00003114 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.09773763 -0.00033274 0.00011560 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.09110155 0.00016613 -0.00000801 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.07266611 0.00001618 0.00000035 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 -0.00160719 -0.00005153 -0.00000059 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04501397 -0.00000483 0.00000235 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.14082397 -0.00000257 0.00000373 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.14164749 -0.00002133 0.00000393 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14837346 0.00000670 0.00000706 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18882854 -0.00009577 0.00010708 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.008 0.18973969 -0.00002174 0.00002326 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19752896 -0.00009343 0.00012674 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21636852 -0.00017009 0.00014010 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22105934 -0.00015512 0.00013801 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.25974822 0.00021736 -0.00021522 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26916110 0.00028192 -0.00022055 -0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.92761432 0.00008388 0.00009848 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.87310687 -0.00006137 -0.00003448 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.72525250 -0.00123578 -0.00116431 0.00000144 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.66126312 -0.00003045 -0.00001013 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.65092057 0.00107522 0.00113952 0.00000123 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.64428449 0.00004600 -0.00002262 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.62584905 0.00002048 0.00003342 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.55479013 0.00005445 0.00008287 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.50816896 -0.00006259 -0.00007099 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41235896 0.00007930 0.00009784 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.41153545 0.00003283 0.00003095 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.40480948 -0.00001875 -0.00003826 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36435439 -0.00022844 -0.00035257 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36344325 0.00017183 0.00017558 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35565398 -0.00018869 -0.00029422 0.00000006 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33681442 0.00049887 0.00049828 0.00000025 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33212360 0.00000330 -0.00003515 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29343472 -0.00063639 -0.00074848 0.00000048 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28402183 0.00069487 0.00079234 0.00000055 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04499728 -0.00074229 -0.00018184 0.00000013 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.04174457 0.00012212 0.00002803 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.01002589 -0.00005495 -0.00002082 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.95551844 0.00001662 0.00002460 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.80766407 -0.00121148 -0.00108501 0.00000131 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.74367470 0.00019451 0.00020123 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.73333214 -0.00063125 -0.00048127 0.00000030 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.72669606 0.00018862 0.00012113 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.70826062 0.00003301 0.00003239 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.63720170 -0.00004990 -0.00001543 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59058054 0.00001885 0.00000162 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49477054 0.00009626 0.00011085 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49394703 0.00004525 0.00003852 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48722105 0.00000817 -0.00001381 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44676597 -0.00033707 -0.00040357 0.00000014 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44585483 0.00006833 0.00008021 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.43806556 -0.00022958 -0.00034388 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.41922599 -0.00011601 -0.00014269 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41453517 -0.00019362 -0.00022587 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37584629 -0.00007188 -0.00008371 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36643341 0.00040731 0.00048796 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.12740886 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In1.017 In1.011 -0.49451039 -0.00000927 0.00000898 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45405531 0.00046950 0.00050472 0.00000024 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45314417 0.00009279 0.00011030 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44535490 0.00053825 0.00063780 0.00000034 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42651533 0.00046655 0.00051083 0.00000024 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42182451 0.00023063 0.00027558 0.00000006 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38313563 -0.00058942 -0.00070381 0.00000041 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37372275 -0.00054583 -0.00066531 0.00000036 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13469820 0.00010583 0.00014507 0.00000002 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.13144549 -0.00060360 -0.00041941 0.00000025 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.09069768 0.00000736 0.00002217 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.03619023 0.00004783 0.00003827 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.88833586 -0.00101956 -0.00079486 0.00000081 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.82434649 0.00040167 0.00031164 0.00000013 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.81400393 -0.00043702 -0.00035865 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.80736786 -0.00036606 -0.00031655 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.78893241 -0.00002564 -0.00002285 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.71787349 -0.00001934 0.00000351 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67125233 -0.00002847 -0.00004031 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57544233 0.00016026 0.00012051 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57461882 0.00004295 0.00004312 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.56789284 -0.00005793 -0.00004856 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.52743776 0.00019074 0.00016170 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.52652662 0.00005218 0.00006504 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.51873735 0.00033468 0.00029119 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.49989778 -0.00031921 -0.00031706 0.00000010 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49520696 -0.00003043 -0.00002400 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45651808 0.00003159 0.00005451 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44710520 -0.00027984 -0.00032903 0.00000009 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.20808065 0.00026921 0.00031547 0.00000008 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.20482794 -0.00054604 -0.00054211 0.00000030 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.10050156 -0.00005733 0.00001117 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.04599412 -0.00002345 -0.00003491 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.89813974 -0.00018467 -0.00015550 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.83415037 -0.00047522 -0.00044668 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.82380781 -0.00016336 0.00020972 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.81717174 0.00022619 0.00014420 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.79873629 -0.00005672 -0.00003980 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.72767737 -0.00005473 -0.00003833 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68105621 -0.00007130 -0.00007003 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58524621 -0.00011376 -0.00009358 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58442270 0.00020641 0.00027954 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.57769672 -0.00023471 -0.00025068 0.00000006 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.53724164 -0.00042634 -0.00054198 0.00000023 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53633050 -0.00011708 -0.00012795 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.52854123 -0.00071732 -0.00081729 0.00000059 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.50970166 0.00013379 0.00009675 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50501084 0.00020511 0.00019485 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46632196 0.00022840 0.00025029 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45690908 -0.00039590 -0.00039759 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21788453 -0.00001098 -0.00008741 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21463182 -0.00125875 -0.00110511 0.00000139 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.13147373 -0.00005813 -0.00002082 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.07696629 -0.00008289 -0.00009829 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.92911192 0.00259701 0.00205584 0.00000534 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.86512254 -0.00051874 -0.00042157 0.00000022 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.85477998 0.00044987 0.00044436 0.00000020 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.84814391 0.00086710 0.00071657 0.00000062 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.82970847 -0.00002913 -0.00002496 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.75864955 -0.00002811 -0.00001782 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71202838 -0.00026412 -0.00022672 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.61621838 -0.00018136 -0.00012591 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61539487 0.00019309 0.00026737 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.60866890 -0.00032147 -0.00031765 0.00000010 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.56821381 0.00013529 -0.00007158 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.56730267 -0.00013571 -0.00012755 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.55951340 -0.00004985 -0.00001821 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.54067384 0.00004890 0.00007384 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53598302 0.00006052 0.00006233 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.49729414 0.00005946 0.00006120 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48788125 0.00038052 0.00039932 0.00000015 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24885670 0.00051123 0.00051843 0.00000027 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24560399 -0.00245396 -0.00239017 0.00000587 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.14459106 0.00005289 0.00004290 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.09008361 0.00005588 0.00005354 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.94222924 -0.00159750 -0.00118462 0.00000189 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.87823986 0.00048675 0.00038366 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.86789731 -0.00020948 -0.00019464 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.86126123 -0.00043482 -0.00035622 0.00000015 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.84282579 0.00002611 0.00001429 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.77176687 0.00011181 0.00011072 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72514571 -0.00003913 -0.00005770 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.62933571 0.00023003 0.00016856 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.62851220 0.00005371 -0.00000314 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62178622 0.00006288 0.00006461 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58133114 0.00045943 0.00040164 0.00000018 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.58041999 0.00012205 0.00013854 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57263072 0.00091172 0.00078839 0.00000072 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.55379116 0.00013252 0.00009016 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.54910034 -0.00011902 -0.00011166 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.51041146 -0.00033960 -0.00038275 0.00000013 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.50099858 0.00000283 0.00001605 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.26197402 0.00071960 0.00086147 0.00000062 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25872131 0.00002416 -0.00012340 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.17457410 0.00000254 0.00004483 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.12006666 0.00007767 0.00006827 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.97221228 -0.00304499 -0.00238264 0.00000726 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.90822291 0.00053461 0.00040738 0.00000022 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.89788035 -0.00065185 -0.00043848 0.00000029 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.89124428 -0.00084914 -0.00073466 0.00000062 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.87280883 -0.00000872 -0.00000214 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.80174991 -0.00017052 -0.00010322 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.75512875 0.00030499 0.00024205 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.65931875 0.00027523 0.00022573 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.65849524 0.00001124 0.00000661 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.65176926 0.00021886 0.00015389 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.61131418 -0.00091949 -0.00098194 0.00000090 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.61040304 0.00017094 0.00018623 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.60261377 -0.00102412 -0.00112361 0.00000115 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.58377420 -0.00051788 -0.00051210 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.57908338 -0.00027166 -0.00024296 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.54039450 -0.00010114 -0.00010246 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.53098162 -0.00034440 -0.00033864 0.00000012 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.29195707 -0.00171881 -0.00189459 0.00000326 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.28870436 0.00203276 0.00220971 0.00000449 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.17122374 -0.00000816 -0.00000919 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.11671630 -0.00000034 -0.00000273 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.03113807 -0.00001725 0.00000252 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.09512745 -0.00046447 0.00025026 -0.00000012 VJTIM 1 Mu1.0005 In2.004 In2.003 0.10547001 -0.00010389 0.00005837 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.11210608 0.00007970 -0.00004781 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.13054152 0.00001347 -0.00001611 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.20160045 0.00003563 -0.00005856 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24822161 -0.00001794 0.00002668 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.24541033 0.00001333 0.00001045 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.19090288 -0.00000272 -0.00000433 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.04304851 0.00001941 0.00000408 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.02094087 0.00060758 -0.00008032 -0.00000005 VJTIM 1 Mu1.0005 In2.005 In2.003 0.03128342 0.00013447 -0.00002323 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.03791950 -0.00009644 0.00002163 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05635494 -0.00000300 -0.00000224 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.12741386 -0.00000938 -0.00001386 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17403502 0.00000258 0.00000463 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.26984502 -0.00001196 0.00001634 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27066853 0.00001501 -0.00002121 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27739451 -0.00004006 0.00003577 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.86722550 -0.00001165 -0.00000816 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.81271805 -0.00002456 -0.00002470 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.66486368 -0.00021233 -0.00021434 0.00000005 VJTIM 1 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0.00000013 VJTIM 1 Mu1.0019 In2.008 In2.005 -0.40370266 -0.00004194 -0.00004787 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.005 -0.16467810 -0.00056385 -0.00048104 0.00000027 VJTIM 1 Mu1.0021 In2.008 In2.005 -0.16142539 -0.00001224 -0.00000968 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -1.10011252 0.00002488 0.00001454 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.006 -1.04560508 -0.00005769 -0.00004160 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.89775071 0.00045383 0.00032572 0.00000015 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.83376133 -0.00285098 -0.00247190 0.00000705 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.82341877 0.00056011 0.00045971 0.00000026 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.81678270 0.00032555 0.00031160 0.00000010 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.79834726 -0.00003857 -0.00003234 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.72728833 -0.00002658 -0.00003473 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.68066717 -0.00006044 -0.00005154 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.006 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VJTIM 1 Mu1.0002 In2.008 In2.007 -1.06274237 0.00002482 0.00001923 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.91488800 -0.00018569 -0.00014059 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.85089862 0.00192991 0.00160683 0.00000310 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.84055607 -0.00022727 -0.00018866 0.00000004 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.83391999 -0.00015618 -0.00014268 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.81548455 0.00002405 0.00001762 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.74442563 0.00002730 0.00000498 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.69780447 0.00002313 0.00002731 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.60199447 -0.00009341 -0.00018485 0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.60117096 0.00023620 0.00022648 0.00000005 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.59444498 -0.00001517 -0.00003260 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.55398990 0.00005009 0.00002589 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.55307875 0.00004090 -0.00027742 -0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.54528948 0.00001522 0.00004315 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.52644992 0.00007566 0.00012672 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.52175910 -0.00005021 -0.00004703 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.48307022 -0.00021081 -0.00003412 0.00000001 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.47365734 -0.00005607 -0.00006326 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.23463278 -0.00364661 -0.00345454 0.00001260 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.23138007 0.00022282 0.00020022 0.00000004 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.37031218 0.00001153 0.00001235 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.31580474 -0.00002757 -0.00002892 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.16795037 -0.00005846 -0.00003577 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.10396099 -0.00054700 -0.00029738 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.09361843 0.00041097 0.00019395 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.08698236 0.00029339 0.00013376 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.06854692 0.00000261 0.00000099 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.00251201 0.00004112 -0.00000047 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.04913317 0.00000036 -0.00000077 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14494317 0.00007931 -0.00005810 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14576668 0.00001776 -0.00001521 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15249266 0.00006406 -0.00004434 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19294774 -0.00024772 0.00020402 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19385888 0.00035631 -0.00029905 -0.00000011 VJTIM 1 Mu1.0015 In2.009 In2.003 0.20164815 0.00011160 -0.00009732 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22048772 0.00024094 -0.00021741 -0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22517854 0.00027568 -0.00024791 -0.00000007 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26386741 0.00005056 -0.00004612 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27328030 0.00007524 -0.00007423 -0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.99212735 -0.00004033 -0.00003106 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.93761991 0.00011558 0.00008539 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.78976554 0.00076179 0.00061448 0.00000047 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.72577616 0.00171588 0.00160639 0.00000276 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.71543360 -0.00134309 -0.00120711 0.00000162 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.70879753 -0.00092718 -0.00085877 0.00000080 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.69036209 0.00000660 0.00000722 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.61930316 -0.00007834 -0.00005348 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.57268200 0.00000841 -0.00000425 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.47687200 -0.00017984 -0.00019269 0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.47604849 -0.00022172 -0.00021446 0.00000005 VJTIM 1 Mu1.0012 In2.009 In2.004 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VJTIM 1 Mu1.0004 In2.009 In2.005 -0.79996274 -0.00002350 0.00001842 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.78962019 0.00024929 0.00022392 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.78298411 0.00006110 0.00007000 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.76454867 -0.00000552 0.00000181 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.69348975 0.00000894 0.00003798 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.64686859 -0.00000337 -0.00000982 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.55105859 0.00013428 0.00010048 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.55023508 0.00011103 0.00009219 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.54350910 -0.00003387 -0.00003017 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.50305402 -0.00002553 -0.00002919 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.50214288 0.00003894 0.00004796 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.49435361 -0.00000194 -0.00000561 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.47551404 0.00009424 0.00010968 0.00000001 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.47082322 0.00012163 0.00013140 0.00000002 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.43213434 0.00001739 0.00001457 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.42272146 0.00002332 0.00002354 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.18369691 -0.00007547 -0.00006148 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.18044419 0.00006075 0.00004890 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -1.11913133 -0.00004408 -0.00003044 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.006 -1.06462388 0.00018780 0.00013402 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.91676951 -0.00183033 -0.00134309 0.00000246 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.85278013 0.00198432 0.00167752 0.00000333 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.84243758 -0.00149352 -0.00122148 0.00000182 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.83580150 -0.00123139 -0.00104257 0.00000128 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.81736606 0.00002923 0.00002853 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.74630714 -0.00011564 -0.00008460 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.69968598 0.00015239 0.00012826 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.60387598 0.00068350 0.00069979 0.00000048 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.60305246 0.00064921 0.00061446 0.00000040 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.59632649 -0.00026339 -0.00020833 0.00000005 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.55587141 -0.00031308 -0.00036097 0.00000011 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.55496026 0.00065897 0.00072423 0.00000048 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.54717099 0.00057931 0.00061211 0.00000035 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.52833143 -0.00057165 -0.00059023 0.00000034 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.52364061 -0.00084520 -0.00087434 0.00000074 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.48495173 -0.00009966 -0.00008957 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.47553885 -0.00013120 -0.00012620 0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.23651429 -0.00090549 -0.00083460 0.00000076 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.23326158 0.00083062 0.00076800 0.00000064 VJTIM 1 Mu1.0001 In2.009 In2.007 -1.13626862 0.00000117 0.00000131 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -1.08176117 -0.00001920 -0.00001367 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.93390680 0.00065978 0.00047922 0.00000032 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.86991743 -0.00001576 -0.00003159 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.85957487 0.00002172 0.00001565 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.85293880 0.00006034 0.00005311 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.83450335 -0.00000510 -0.00001065 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.76344443 0.00000917 -0.00000317 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.71682327 -0.00003560 -0.00003000 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.62101327 -0.00033269 -0.00030182 0.00000010 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.62018976 -0.00027049 -0.00023200 0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.61346378 0.00005877 0.00006441 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.57300870 0.00013938 0.00015123 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.57209756 -0.00027906 -0.00030664 0.00000009 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.56430829 -0.00018049 -0.00018484 0.00000003 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.54546872 -0.00000710 -0.00000502 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.54077790 0.00002347 0.00002237 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.50208902 0.00000046 -0.00000415 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.49267614 -0.00000866 -0.00001118 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.25365159 0.00037265 0.00034708 0.00000013 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.25039888 -0.00035011 -0.00032843 0.00000011 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.17219699 -0.00000764 -0.00000536 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.11768955 0.00002878 0.00001852 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.96983518 -0.00007573 -0.00007281 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.90584580 0.00040649 0.00032698 0.00000013 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.89550324 -0.00027617 -0.00021644 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.88886717 -0.00020822 -0.00017030 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.87043172 0.00000255 0.00000302 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.79937280 -0.00002053 -0.00001611 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.75275164 0.00001151 0.00000857 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.65694164 0.00013066 0.00007550 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.65611813 0.00006604 0.00005415 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.64939215 0.00006605 0.00002508 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.60893707 0.00010182 0.00010374 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.60802593 -0.00014713 -0.00013445 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.60023666 -0.00003656 -0.00004072 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 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VJTIM 2 Mu2.0003 In2.003 In1.009 0.08743920 -0.00014628 0.00007823 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.09425125 0.00018218 -0.00010466 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.15710497 -0.00071195 0.00065220 -0.00000046 VJTIM 2 Mu2.0006 In2.003 In1.009 0.16390927 -0.00064936 0.00061171 -0.00000040 VJTIM 2 Mu2.0007 In2.003 In1.009 0.16826067 -0.00014011 0.00013770 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.23816393 0.00014678 -0.00016506 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26266708 -0.00000391 0.00000431 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.15039406 0.00000605 0.00000747 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.12727895 0.00002424 0.00001556 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.00502762 -0.00010522 0.00000353 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.01183968 0.00013024 -0.00001024 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.07469340 -0.00030252 0.00014733 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.08149769 -0.00065861 0.00033694 -0.00000022 VJTIM 2 Mu2.0007 In2.003 In1.010 0.08584909 -0.00023067 0.00013485 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.010 0.15575236 -0.00023387 0.00023966 -0.00000006 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18025551 -0.00001793 0.00001510 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23943782 -0.00000052 0.00000856 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.15768340 -0.00001593 -0.00001432 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.13456829 -0.00000427 -0.00000048 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.00226172 -0.00004276 -0.00000058 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.00455033 0.00004848 -0.00000130 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06740406 -0.00114521 0.00047514 -0.00000054 VJTIM 2 Mu2.0006 In2.003 In1.011 0.07420835 0.00022258 -0.00011743 -0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.011 0.07855975 0.00009123 -0.00005677 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.011 0.14846302 0.00008429 -0.00016219 -0.00000001 VJTIM 2 Mu2.0009 In2.003 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VJTIM 2 Mu2.0012 In2.003 In1.012 0.24460576 -0.00010004 0.00009190 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.24972730 -0.00007809 0.00007317 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29181570 0.00028344 -0.00028083 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29215182 0.00003823 -0.00003584 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29860787 0.00022549 -0.00023883 -0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.24086973 -0.00002246 -0.00002811 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.21775462 0.00001033 0.00000428 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.08544805 0.00006033 0.00003533 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.07863599 0.00011438 0.00005407 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.01578227 0.00019894 0.00001299 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.00897798 0.00013949 0.00000699 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.00462658 0.00029828 0.00000938 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.06527669 -0.00025136 0.00011838 -0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.013 0.08977984 0.00001402 -0.00000605 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14896215 -0.00011960 0.00010252 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23310757 -0.00007537 0.00005770 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23480188 0.00012153 -0.00010395 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.23992342 0.00007088 -0.00006806 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28201182 -0.00016389 0.00015237 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28234794 -0.00011166 0.00011020 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28880399 -0.00028523 0.00028001 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.27184191 -0.00001576 -0.00001806 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.24872680 0.00004042 0.00005728 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.11642022 -0.00012774 -0.00007960 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.10960817 -0.00000331 -0.00000736 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.04675445 -0.00181347 -0.00049673 0.00000090 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.03995015 0.00112826 0.00027591 0.00000031 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.03559875 0.00020604 0.00003622 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.014 0.03430451 -0.00016781 0.00004174 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.014 0.05880766 0.00002869 -0.00001095 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.014 0.11798998 -0.00007324 0.00004821 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.20213540 0.00024186 -0.00021596 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.20382970 0.00009239 -0.00008485 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.20895125 0.00005235 -0.00006033 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.014 0.25103965 0.00034383 -0.00031668 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.014 0.25137577 -0.00022083 0.00020811 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25783181 -0.00010477 0.00009561 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27308045 0.00015982 -0.00018567 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28341949 -0.00020576 0.00020723 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.28495923 0.00000481 0.00000519 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.26184412 -0.00000709 -0.00001480 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.12953754 0.00009897 0.00006806 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.12272549 -0.00004346 -0.00002661 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.05987177 0.00058661 0.00022806 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.05306748 -0.00077513 -0.00022793 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.04871608 -0.00015547 -0.00003606 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.02118719 0.00003661 -0.00000516 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04569034 0.00001096 -0.00000322 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10487265 0.00004920 -0.00002522 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18901807 0.00007005 -0.00005623 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.19071238 -0.00011358 0.00010119 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19583393 -0.00010935 0.00009758 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23792232 0.00030366 -0.00028417 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23825844 0.00010177 -0.00009848 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24471449 0.00045775 -0.00042430 -0.00000019 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25996313 -0.00016933 0.00017224 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27030216 0.00001307 -0.00000766 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.31494227 0.00000144 0.00000043 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.29182716 0.00001323 0.00000803 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.15952059 -0.00011681 -0.00010794 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.15270853 0.00019693 0.00017328 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.08985481 -0.00052637 -0.00028866 0.00000015 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.08305052 -0.00165820 -0.00084153 0.00000140 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.07869912 -0.00017304 -0.00006480 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.00879585 -0.00020487 -0.00001210 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.01570730 -0.00003144 0.00000268 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.07488961 -0.00000895 0.00001089 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.15903503 -0.00002880 0.00002399 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.16072934 -0.00004035 0.00003061 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.16585088 -0.00002118 0.00002447 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20793928 -0.00025197 0.00022712 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20827540 0.00011098 -0.00009791 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.21473145 -0.00026370 0.00025480 -0.00000007 VJTIM 2 Mu2.0017 In2.003 In1.016 0.22998009 -0.00030831 0.00028656 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.24031912 -0.00015573 0.00015414 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27770443 0.00032348 -0.00031758 -0.00000010 VJTIM 2 Mu2.0020 In2.003 In1.016 0.28932726 0.00031683 -0.00033297 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.32761388 -0.00001445 -0.00001606 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.30449877 0.00001924 0.00000916 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.17219219 -0.00016400 -0.00014695 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.16538014 0.00011936 0.00010764 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.10252642 -0.00156529 -0.00091203 0.00000143 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.09572213 -0.00023702 -0.00015068 0.00000004 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.09137073 0.00002838 0.00001421 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.02146746 -0.00019419 -0.00002695 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.00303569 -0.00004137 0.00000077 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.06221800 0.00006720 -0.00002412 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14636342 0.00008247 -0.00006644 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14805773 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In2.004 In1.007 0.11246324 -0.00037594 0.00025939 -0.00000010 VJTIM 2 Mu2.0006 In2.004 In1.007 0.11926753 -0.00027914 0.00019107 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.007 0.12361893 -0.00000452 -0.00000882 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.19352220 0.00022552 -0.00031171 -0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21802535 -0.00000500 0.00000365 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27720766 0.00001102 -0.00002585 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.13661472 -0.00001007 -0.00000141 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.11349961 -0.00004765 0.00001831 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.01880697 0.00000992 -0.00000016 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.02561902 -0.00002790 0.00000573 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.08847274 -0.00023396 0.00016081 -0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.008 0.09527703 0.00030846 -0.00016339 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.008 0.09962843 0.00026882 0.00006354 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.008 0.16953170 0.00041855 0.00068752 0.00000029 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19403485 0.00002005 -0.00000871 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25321716 0.00009125 -0.00009653 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.68979766 -0.00000829 -0.00000168 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.66668255 0.00007620 0.00009191 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.53437597 0.00075415 0.00080658 0.00000061 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.52756392 -0.00097750 -0.00108301 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.46471020 0.00251244 0.00286601 0.00000720 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.45790590 0.00267119 0.00306395 0.00000818 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.45355450 0.00016335 0.00019701 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38365124 -0.00048398 -0.00066764 0.00000032 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35914809 0.00001528 0.00001628 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.29996577 0.00002932 0.00004601 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21582036 0.00000077 -0.00002542 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21412605 0.00001247 0.00000947 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.20900450 -0.00001798 0.00000859 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16691610 0.00018422 0.00019266 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16657998 -0.00006234 -0.00006948 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.16012394 0.00032535 0.00029998 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14487530 -0.00000391 -0.00000989 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13453626 -0.00001160 -0.00001953 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09715096 0.00005631 0.00004405 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08552813 0.00002597 0.00000980 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10538730 0.00000101 -0.00000228 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15284097 0.00040168 -0.00034512 -0.00000014 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15438436 -0.00049932 0.00042499 -0.00000021 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20177456 0.00013511 -0.00011888 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.77220923 -0.00003222 -0.00001568 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.74909412 -0.00008011 -0.00004425 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.61678755 0.00037741 0.00038090 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.60997549 -0.00084428 -0.00086420 0.00000073 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.54712177 0.00123567 0.00134365 0.00000166 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54031748 0.00301922 0.00334190 0.00001009 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.53596608 0.00085626 0.00089964 0.00000077 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46606281 0.00100763 0.00088506 0.00000089 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44155966 0.00004204 0.00005790 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38237735 0.00002011 0.00005013 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29823193 0.00002888 0.00000853 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29653762 -0.00002673 -0.00000273 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29141608 -0.00002106 -0.00001034 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24932768 0.00009579 0.00008030 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24899156 -0.00008467 -0.00008726 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24253551 0.00018931 0.00021556 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22728687 0.00019930 0.00019050 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21694784 0.00014810 0.00013673 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.17956253 -0.00062160 -0.00055928 0.00000035 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16793970 -0.00026204 -0.00025068 0.00000007 VJTIM 2 Mu2.0021 In2.004 In1.010 0.02297572 -0.00009594 0.00001403 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.07042940 0.00014486 -0.00006095 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.07197279 0.00035373 -0.00012962 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.010 0.11936298 -0.00109995 0.00075623 -0.00000083 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.77949857 0.00002233 0.00000070 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.75638346 0.00001599 -0.00008641 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.62407689 0.00079914 0.00079268 0.00000063 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.61726484 0.00015179 0.00016612 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.55441111 0.00414289 0.00451284 0.00001870 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.54760682 -0.00129515 -0.00143944 0.00000186 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.54325542 -0.00034444 -0.00010998 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.47335215 -0.00042006 0.00055657 -0.00000023 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44884900 -0.00004201 -0.00004993 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.38966669 -0.00023997 -0.00029081 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30552127 0.00003697 -0.00000111 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30382696 0.00003669 0.00003629 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29870542 -0.00003926 -0.00005285 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25661702 -0.00009116 -0.00008842 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25628090 0.00007783 0.00001386 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.24982485 -0.00003624 -0.00007940 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23457621 -0.00006894 -0.00007535 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22423718 0.00019059 0.00021313 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18685187 0.00016819 0.00022071 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17522904 -0.00069455 -0.00056351 0.00000039 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01568638 0.00023820 -0.00002425 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.011 0.06314006 -0.00084602 0.00027909 -0.00000024 VJTIM 2 Mu2.0023 In2.004 In1.011 0.06468344 -0.00029715 0.00011679 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.11207364 0.00302719 -0.00196275 -0.00000594 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.85288102 -0.00001140 -0.00000087 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.82976591 -0.00003706 -0.00001144 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.69745934 0.00037401 0.00035009 0.00000013 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.69064728 -0.00053665 -0.00051934 0.00000028 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.62779356 0.00247831 0.00234872 0.00000582 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.62098927 0.00274995 0.00276658 0.00000761 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.61663787 0.00048092 0.00038259 0.00000018 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.54673460 0.00047651 0.00043418 0.00000021 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52223145 -0.00001146 -0.00000986 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46304914 -0.00012413 -0.00012519 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.37890372 0.00004677 0.00002857 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37720941 -0.00001458 0.00000973 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37208787 -0.00004069 -0.00005242 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.32999947 -0.00037332 -0.00039557 0.00000015 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.32966335 -0.00005065 -0.00005212 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32320730 -0.00028812 -0.00032617 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30795866 0.00011971 0.00016820 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29761963 0.00016397 0.00022027 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.26023432 -0.00075255 -0.00080029 0.00000060 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.24861149 -0.00070498 -0.00074845 0.00000053 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05769607 -0.00003586 -0.00001145 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.01024239 -0.00066705 -0.00004053 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00869901 0.00076061 0.00003909 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.012 0.03869119 0.00005945 -0.00001468 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.86268490 0.00009275 0.00010166 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.83956979 -0.00007334 0.00009865 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.70726322 -0.00016254 -0.00013837 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.70045116 -0.00040900 -0.00039508 0.00000016 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.63759744 -0.00123545 -0.00113696 0.00000140 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.63079315 -0.00045912 -0.00051323 0.00000024 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.62644175 -0.00073862 -0.00107993 0.00000080 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.55653848 0.00105421 0.00023780 0.00000025 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53203533 0.00005919 0.00007425 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47285302 0.00032203 0.00039149 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38870760 -0.00001193 -0.00001034 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38701329 0.00003298 -0.00001506 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38189175 0.00001448 0.00000567 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.33980335 -0.00000567 0.00001572 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.33946723 0.00002680 0.00012003 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33301118 0.00031938 0.00041046 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31776254 -0.00003751 0.00002807 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30742351 -0.00002070 -0.00004165 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27003820 0.00026757 0.00017700 0.00000005 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25841537 0.00031746 0.00035775 0.00000011 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06749995 -0.00033625 -0.00010814 0.00000004 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.02004627 0.00061453 0.00006644 0.00000004 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.01850289 -0.00209892 -0.00022169 0.00000047 VJTIM 2 Mu2.0024 In2.004 In1.013 0.02888731 -0.00226386 0.00040450 -0.00000092 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.89365708 0.00004701 0.00004962 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.87054197 -0.00014419 -0.00007467 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.73823539 0.00181335 0.00157310 0.00000285 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.73142334 0.00049570 0.00045899 0.00000023 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.66856962 0.00725689 0.00696986 0.00005058 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.66176532 -0.00434018 -0.00436601 0.00001895 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.65741392 -0.00045122 -0.00045811 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.58751066 0.00060763 0.00047131 0.00000029 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56300751 -0.00000540 0.00000528 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50382519 0.00025257 0.00024285 0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.41967977 0.00008531 0.00002366 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.41798547 0.00009453 0.00000038 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41286392 -0.00018563 -0.00022482 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37077552 -0.00054317 -0.00052628 0.00000029 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.37043940 0.00038365 0.00045273 0.00000017 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36398336 0.00003592 0.00007345 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.34873472 -0.00042660 -0.00025853 0.00000011 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33839568 0.00038190 0.00040943 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30101038 -0.00045329 -0.00058651 0.00000027 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28938755 -0.00007402 -0.00015842 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09847212 -0.00001345 0.00003759 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.05101845 -0.00066915 -0.00020024 0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04947506 -0.00254133 -0.00070006 0.00000178 VJTIM 2 Mu2.0024 In2.004 In1.014 -0.00208486 -0.00138508 -0.00001755 0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.90677440 -0.00003672 -0.00002545 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.88365929 0.00004537 0.00007072 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.75135271 -0.00074374 -0.00067555 0.00000050 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.74454066 -0.00041073 -0.00033006 0.00000014 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.68168694 -0.00244601 -0.00251786 0.00000616 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.67488265 0.00296533 0.00275875 0.00000818 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.67053125 0.00051060 0.00045464 0.00000023 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.60062798 -0.00018416 -0.00019795 0.00000004 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57612483 -0.00005401 -0.00006123 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.51694252 -0.00015761 -0.00016603 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43279710 0.00006950 0.00007858 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43110279 -0.00006510 -0.00000934 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42598124 -0.00003671 -0.00002393 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38389285 -0.00054462 -0.00056491 0.00000031 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38355673 -0.00014003 -0.00013517 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.37710068 -0.00097233 -0.00098455 0.00000096 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36185204 0.00034790 0.00029393 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35151301 -0.00005845 -0.00005596 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31412770 -0.00034407 -0.00049149 0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30250487 -0.00054246 -0.00061402 0.00000033 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11158944 0.00001157 -0.00001087 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06413577 -0.00081374 -0.00032454 0.00000026 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06259238 0.00235354 0.00083553 0.00000197 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01520218 -0.00085764 -0.00007494 0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.93675744 -0.00003042 -0.00000521 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.91364233 -0.00000441 0.00005409 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.78133576 0.00057814 0.00056755 0.00000033 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.77452371 -0.00164444 -0.00154265 0.00000254 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.71166998 0.00282191 0.00272518 0.00000769 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.70486569 0.00732219 0.00725665 0.00005313 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.70051429 0.00098408 0.00084469 0.00000083 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.63061102 0.00074426 0.00057070 0.00000042 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.60610787 0.00009045 0.00011267 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.54692556 0.00004042 0.00007955 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46278014 -0.00003153 -0.00004245 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46108583 -0.00006242 -0.00002420 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.45596429 0.00009892 0.00012941 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41387589 0.00089592 0.00094657 0.00000085 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.41353977 -0.00035953 -0.00031797 0.00000011 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.40708372 0.00100805 0.00113528 0.00000114 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39183508 0.00050244 0.00052561 0.00000026 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38149605 0.00019297 0.00025724 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34411074 -0.00058287 -0.00085393 0.00000050 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33248791 -0.00085682 -0.00097891 0.00000084 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.14157249 0.00004507 0.00001908 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09411881 0.00113932 0.00060412 0.00000069 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.09257543 -0.00018606 -0.00017630 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04518523 -0.00181777 -0.00046047 0.00000084 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.94942905 0.00001393 0.00000599 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.92631394 -0.00009633 -0.00014648 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.79400736 0.00164343 0.00142387 0.00000234 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.78719531 -0.00064520 -0.00060501 0.00000039 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.72434159 0.00692518 0.00651897 0.00004515 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.71753730 0.00134374 0.00134002 0.00000180 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.71318590 0.00026448 0.00026792 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.64328263 0.00080994 0.00089687 0.00000073 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.61877948 0.00005564 0.00004946 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.55959717 -0.00019266 -0.00017058 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47545175 0.00008012 0.00000239 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47375744 0.00002725 0.00003796 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.46863589 -0.00010133 -0.00009878 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42654749 0.00013216 0.00018076 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42621138 0.00012293 -0.00000415 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41975533 0.00059059 0.00060610 0.00000036 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40450669 -0.00003842 -0.00003375 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39416766 0.00046857 0.00049795 0.00000023 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35678235 -0.00072346 -0.00054097 0.00000039 VJTIM 2 Mu2.0020 In2.004 In1.017 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2 Mu2.0009 In2.005 In1.007 0.14383876 0.00000065 -0.00000086 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20302107 0.00000135 -0.00000075 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28716649 -0.00005831 0.00006400 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28886080 0.00002174 -0.00002516 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29398235 0.00002322 -0.00002472 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.21080130 0.00003053 -0.00000060 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.18768619 -0.00005394 0.00002097 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.05537962 -0.00005060 -0.00001292 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.04856757 -0.00000231 0.00000198 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01428616 -0.00009308 0.00000408 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.02109045 -0.00000200 -0.00000879 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.02544185 -0.00019450 0.00000720 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.09534512 0.00052417 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0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.37970786 -0.00001407 0.00000097 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.37801355 -0.00000623 -0.00000070 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.37289200 -0.00004833 -0.00004291 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.33080360 0.00000488 0.00002334 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.33046748 -0.00009002 -0.00010837 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32401144 -0.00011957 -0.00012765 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30876280 0.00002436 0.00004335 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29842376 -0.00017833 -0.00018620 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.26103846 -0.00005837 0.00012865 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24941563 0.00009092 0.00010497 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.05850020 -0.00012908 -0.00004292 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.011 -0.01104653 0.00087230 0.00005921 0.00000005 VJTIM 2 Mu2.0023 In2.005 In1.011 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Mu2.0012 In2.005 In1.012 -0.45139600 -0.00002162 -0.00004263 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.44627445 0.00016852 0.00017671 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.40418605 0.00006759 0.00008067 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.40384993 0.00003805 0.00005588 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.39739389 0.00002130 0.00001989 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.38214525 -0.00015049 -0.00019023 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.37180621 -0.00017656 -0.00020667 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.33442091 -0.00000684 0.00001513 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.32279808 0.00002368 0.00003251 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.13188265 0.00000818 0.00000516 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.08442898 0.00000481 0.00000987 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.08288559 -0.00003849 -0.00002311 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.03549539 0.00001267 0.00000258 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.93687149 -0.00003338 -0.00009126 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.91375638 -0.00011204 0.00005849 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.78144980 0.00044084 0.00030197 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.77463775 0.00068266 0.00057036 0.00000039 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.71178403 -0.00069600 -0.00069414 0.00000048 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.70497973 0.00122514 0.00128250 0.00000157 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.70062833 0.00057250 0.00080949 0.00000046 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.63072507 0.00132787 0.00037738 0.00000050 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60622192 -0.00008006 -0.00008775 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54703961 -0.00004924 -0.00005468 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46289419 -0.00001463 -0.00001982 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.46119988 0.00001476 0.00002503 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45607833 0.00008279 0.00009595 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41398993 0.00002550 0.00000634 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41365381 0.00009361 0.00011327 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40719777 0.00006048 0.00006854 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39194913 0.00030330 0.00045000 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.38161009 -0.00019216 -0.00021521 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.34422479 0.00011264 -0.00009121 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.33260196 -0.00012467 -0.00015369 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.14168653 0.00051798 0.00036505 0.00000019 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.09423286 -0.00078531 -0.00042178 0.00000033 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.09268947 0.00013670 0.00006999 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.04529927 0.00036887 0.00009374 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.96784366 0.00006874 0.00004158 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.94472855 -0.00009216 -0.00003212 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.81242198 -0.00081551 -0.00065400 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.80560992 -0.00072298 -0.00064381 0.00000047 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.74275620 0.00487940 0.00436390 0.00002129 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.73595191 -0.00325148 -0.00299195 0.00000973 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.73160051 -0.00027224 -0.00026898 0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.66169724 0.00052631 0.00036386 0.00000019 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63719409 -0.00002654 -0.00002075 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57801178 -0.00002748 -0.00002885 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49386636 -0.00006480 -0.00003376 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49217205 0.00006280 0.00010695 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48705051 0.00012595 0.00013460 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44496211 0.00005584 0.00004459 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44462599 -0.00003692 -0.00004243 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43816994 -0.00000327 -0.00000599 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42292130 -0.00003131 0.00022434 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41258227 -0.00000565 -0.00001476 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37519696 0.00031890 0.00022435 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36357413 0.00003570 0.00004670 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.17265871 0.00022928 0.00022761 0.00000005 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.12520503 -0.00025264 -0.00017432 0.00000004 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.12366165 0.00027654 0.00016963 0.00000005 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.07627145 0.00014720 0.00006127 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.98096099 -0.00003611 -0.00004373 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.95784588 0.00005951 0.00007567 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.82553930 0.00037142 0.00030846 0.00000011 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.81872725 0.00039290 0.00033821 0.00000013 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.75587352 -0.00195365 -0.00183876 0.00000359 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.74906923 0.00217376 0.00181537 0.00000395 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.74471783 0.00013556 0.00017460 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.67481456 -0.00018480 -0.00019746 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.65031142 -0.00000883 -0.00001006 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59112910 0.00001588 0.00001818 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.50698368 -0.00012873 -0.00011064 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.50528937 -0.00004780 -0.00007924 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.50016783 0.00019142 0.00017514 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.45807943 0.00004863 0.00007872 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.45774331 0.00002533 0.00003402 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.45128727 0.00002727 0.00000649 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.43603862 -0.00010305 -0.00019732 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.42569959 -0.00006367 -0.00007014 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.38831429 0.00015925 0.00010301 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.37669146 0.00009463 0.00011399 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.18577603 -0.00008186 -0.00008336 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.13832236 -0.00006685 -0.00003704 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.13677897 -0.00017478 -0.00013412 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.08938877 0.00008865 0.00004109 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.016 -1.01094403 -0.00000616 -0.00002365 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.98782892 0.00002021 0.00006721 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.85552234 0.00000730 -0.00001750 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 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2 Mu2.0017 In2.005 In1.016 -0.46602167 -0.00034462 -0.00039820 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.45568263 -0.00014911 -0.00017568 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.41829733 0.00025915 0.00009177 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.40667450 0.00008246 0.00009730 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.21575907 -0.00008193 -0.00006969 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.16830540 -0.00048320 -0.00040909 0.00000020 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.16676201 0.00021660 0.00018494 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.11937181 0.00015602 0.00009171 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.02361563 0.00003495 0.00004819 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -1.00050052 -0.00008039 -0.00011922 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.86819395 -0.00056734 -0.00046353 0.00000026 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.86138190 -0.00019175 -0.00015970 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.79852817 0.00504714 0.00443263 0.00002237 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.79172388 0.00086386 0.00078801 0.00000068 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.78737248 -0.00004710 -0.00002974 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.71746921 0.00074382 0.00077344 0.00000058 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69296606 0.00001593 0.00000985 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63378375 0.00001109 0.00001112 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.54963833 0.00000188 0.00004025 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54794402 -0.00001312 -0.00002513 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54282248 0.00006365 0.00006880 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50073408 0.00001399 0.00000815 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.50039796 0.00007284 0.00014031 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49394191 -0.00006825 -0.00007818 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.47869327 0.00003946 -0.00001056 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 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2 Mu2.0007 In2.006 In1.007 -0.00338504 -0.00030416 -0.00000740 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.06651822 0.00013868 -0.00008537 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.09102137 -0.00001196 0.00000028 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.15020369 0.00007599 -0.00004869 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23434911 0.00021328 -0.00017087 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23604341 -0.00009110 0.00006408 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.24116496 -0.00013234 0.00012908 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28325336 0.00039100 -0.00040669 -0.00000016 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28358948 -0.00002924 0.00004450 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.29004552 0.00046150 -0.00051297 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.26361869 0.00002793 -0.00002422 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.24050358 -0.00002299 0.00001924 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.10819701 0.00012847 0.00009556 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.10138495 0.00012464 0.00009405 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.03853123 -0.00048939 -0.00010601 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.03172694 -0.00002679 0.00002265 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.02737554 -0.00029145 0.00004205 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.04252773 0.00031796 0.00016908 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06703088 0.00000125 0.00001115 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12621319 -0.00001842 0.00001295 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.21035861 0.00014983 -0.00011952 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21205292 -0.00010153 0.00007469 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21717446 -0.00006643 0.00005140 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.25926286 0.00023665 -0.00021658 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.25959898 0.00006292 -0.00006334 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26605503 0.00017133 -0.00013876 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.28130367 -0.00019820 0.00016107 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29164270 -0.00014917 0.00024868 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.81680163 -0.00008635 -0.00007825 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.79368652 0.00000552 0.00001430 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.66137995 -0.00060662 -0.00057163 0.00000035 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.65456789 0.00081693 0.00079897 0.00000065 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.59171417 0.00371045 0.00390399 0.00001449 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.58490988 0.00383069 0.00410958 0.00001574 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.58055848 0.00079726 0.00090424 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.51065521 -0.00029919 -0.00041425 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48615206 -0.00001486 -0.00000932 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42696975 -0.00016058 -0.00019607 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34282433 -0.00005325 -0.00009940 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.34113002 -0.00009513 -0.00007088 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33600847 0.00022287 0.00024275 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29392008 -0.00026388 -0.00042048 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29358396 0.00007942 0.00010769 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28712791 -0.00044418 -0.00061668 0.00000027 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27187927 0.00038461 0.00044737 0.00000017 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26154024 0.00034924 0.00040204 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22415493 -0.00108729 -0.00111647 0.00000121 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21253210 -0.00112169 -0.00114206 0.00000128 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.02161667 -0.00004886 -0.00000637 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.02583700 -0.00074799 0.00011122 -0.00000008 VJTIM 2 Mu2.0023 In2.006 In1.009 0.02738039 0.00087389 -0.00013766 -0.00000012 VJTIM 2 Mu2.0024 In2.006 In1.009 0.07477058 -0.00015902 0.00005883 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.89921320 0.00003593 0.00001110 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.87609809 -0.00004904 -0.00002968 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.74379152 0.00002349 0.00001773 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.73697947 0.00091693 0.00085240 0.00000078 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.67412574 0.00035336 0.00042463 0.00000015 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.66732145 0.00194816 0.00202914 0.00000395 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.66297005 -0.00037670 -0.00018271 0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.59306678 0.00078470 0.00062572 0.00000049 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56856363 0.00001827 0.00002127 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50938132 -0.00005868 -0.00008409 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42523590 -0.00012839 -0.00012124 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42354159 -0.00000715 -0.00002770 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41842005 0.00022511 0.00026141 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37633165 -0.00013993 -0.00017343 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37599553 0.00004253 0.00005511 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36953948 -0.00018878 -0.00029659 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35429084 0.00006859 0.00006186 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34395181 0.00012811 0.00011831 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30656651 -0.00024594 -0.00032336 0.00000008 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29494368 -0.00015773 -0.00017806 0.00000003 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.10402825 0.00021005 0.00010781 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.05657458 0.00016747 0.00005157 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.05503119 -0.00015994 -0.00004529 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.010 -0.00764099 0.00088288 0.00004161 0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.90650255 -0.00004931 0.00001598 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.88338744 -0.00001390 -0.00006448 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.75108086 -0.00136358 -0.00122171 0.00000167 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.74426881 -0.00106228 -0.00096469 0.00000102 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.68141509 0.00443309 0.00436376 0.00001934 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.67461079 -0.00030242 -0.00042778 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.67025939 0.00081373 0.00033521 0.00000027 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.60035613 -0.00028941 0.00049542 -0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57585298 -0.00001289 0.00001133 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51667066 0.00003247 0.00004414 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43252524 -0.00002604 -0.00005757 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43083094 -0.00006042 -0.00006755 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42570939 -0.00004404 -0.00004990 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38362099 0.00000907 -0.00008118 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38328487 0.00004532 0.00009254 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37682883 -0.00023652 -0.00023049 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36158018 0.00005625 0.00006226 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35124115 0.00013033 0.00020603 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31385585 -0.00036444 -0.00024477 0.00000009 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30223302 -0.00066907 -0.00078226 0.00000052 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.11131759 -0.00057860 -0.00031382 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06386392 -0.00092427 -0.00031973 0.00000030 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06232053 0.00088145 0.00028819 0.00000025 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.01493033 -0.00252983 -0.00022936 0.00000058 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.97988500 -0.00001844 -0.00001589 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.95676989 -0.00000890 0.00000703 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.82446331 -0.00059720 -0.00046806 0.00000028 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.81765126 0.00082509 0.00068022 0.00000056 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.75479753 0.00089986 0.00067547 0.00000061 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.74799324 0.00099444 0.00086529 0.00000086 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.74364184 0.00007283 0.00001167 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.67373857 0.00032676 0.00026309 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.64923543 0.00000070 0.00000869 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.59005311 0.00005642 0.00005183 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50590769 0.00015895 0.00011968 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50421338 -0.00012068 -0.00010747 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.49909184 -0.00001258 0.00001539 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45700344 0.00030628 0.00030502 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45666732 0.00006074 0.00006473 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.45021128 0.00019833 0.00020729 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43496263 -0.00022914 -0.00026093 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42462360 -0.00018268 -0.00022153 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38723830 0.00020566 0.00026948 0.00000006 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37561547 0.00028781 0.00034912 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.18470004 0.00004587 0.00003279 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13724637 0.00028621 0.00022786 0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13570298 -0.00037645 -0.00029497 0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08831278 -0.00006010 -0.00002860 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.98968888 0.00004781 -0.00003025 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.96657377 -0.00008828 0.00001105 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.83426719 -0.00027265 -0.00020771 0.00000006 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.82745514 0.00045466 0.00042383 0.00000019 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.76460142 -0.00020716 -0.00004664 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.75779712 0.00034752 0.00030951 0.00000011 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.75344572 -0.00010864 0.00008350 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.68354245 0.00092811 0.00028433 0.00000026 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65903931 0.00008559 0.00006545 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.59985699 -0.00015138 -0.00017922 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51571157 -0.00003686 -0.00001416 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51401727 0.00013361 0.00019607 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50889572 0.00026604 0.00030756 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46680732 0.00013739 0.00016863 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46647120 -0.00013524 -0.00023500 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.46001516 -0.00014252 -0.00021370 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44476651 0.00013633 0.00030675 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43442748 -0.00015160 -0.00023963 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39704218 -0.00043396 -0.00072428 0.00000031 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38541935 0.00056040 0.00065597 0.00000037 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19450392 -0.00059231 -0.00049073 0.00000029 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.14705025 0.00071462 0.00050704 0.00000036 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14550686 0.00143917 0.00106666 0.00000154 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.09811666 0.00182983 0.00102475 0.00000188 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.02066105 0.00022764 0.00013983 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.99754594 -0.00007228 -0.00003671 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.86523936 -0.00303181 -0.00235133 0.00000713 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.85842731 -0.00122174 -0.00104381 0.00000128 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.79557359 0.00606786 0.00526744 0.00003196 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.78876930 -0.00472582 -0.00427490 0.00002020 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.78441790 -0.00173833 -0.00143933 0.00000250 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.71451463 0.00046831 0.00029948 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.69001148 0.00025093 0.00021792 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63082917 -0.00021016 -0.00021053 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54668375 -0.00000938 -0.00004176 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54498944 0.00016916 0.00024108 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.53986789 0.00031201 0.00033618 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49777950 0.00065903 0.00058700 0.00000039 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49744338 -0.00049210 -0.00056459 0.00000028 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49098733 -0.00023129 -0.00025482 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47573869 -0.00068385 -0.00055470 0.00000038 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46539966 0.00042017 0.00045530 0.00000019 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42801435 -0.00006637 -0.00016908 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41639152 0.00002299 0.00003174 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.22547609 -0.00189684 -0.00164470 0.00000312 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17802242 0.00119021 0.00102793 0.00000122 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.17647903 0.00243193 0.00202894 0.00000493 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12908883 0.00098416 0.00068738 0.00000068 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.03377837 -0.00012481 -0.00010370 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.01066326 0.00001495 0.00003313 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.87835669 0.00135184 0.00108186 0.00000146 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.87154464 0.00072511 0.00057080 0.00000041 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.80869091 -0.00225179 -0.00208954 0.00000471 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.80188662 0.00268426 0.00226489 0.00000608 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.79753522 0.00103074 0.00086463 0.00000089 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.72763195 -0.00014973 -0.00013593 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70312880 -0.00002345 -0.00001049 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64394649 0.00002477 0.00002189 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.55980107 0.00034602 0.00034798 0.00000012 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.55810676 -0.00012119 -0.00015371 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55298522 -0.00044321 -0.00042987 0.00000019 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51089682 0.00023437 0.00022302 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.51056070 0.00016563 0.00015578 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50410465 0.00064795 0.00060986 0.00000040 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.48885601 0.00041475 0.00035009 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47851698 -0.00015773 -0.00019362 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44113167 -0.00030549 -0.00045685 0.00000014 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42950884 -0.00037131 -0.00044749 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23859342 0.00069533 0.00061144 0.00000043 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.19113974 0.00053428 0.00053443 0.00000029 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.18959636 -0.00159645 -0.00144509 0.00000231 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14220616 0.00070703 0.00050430 0.00000036 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.06376142 -0.00005909 -0.00006286 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.04064631 0.00000370 0.00003736 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.90833973 -0.00043012 -0.00034828 0.00000015 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.90152768 0.00222344 0.00182449 0.00000406 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.83867396 0.00098488 0.00087280 0.00000086 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.83186966 0.00503947 0.00453557 0.00002286 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.82751826 0.00038717 0.00035804 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.75761500 0.00053998 0.00036252 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73311185 -0.00003469 -0.00003149 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67392953 -0.00007851 -0.00010422 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.58978411 -0.00049266 -0.00049876 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.58808981 -0.00001611 -0.00003790 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58296826 0.00053934 0.00058413 0.00000032 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.54087986 -0.00090252 -0.00099817 0.00000090 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54054374 0.00021476 0.00018979 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53408770 -0.00087890 -0.00108016 0.00000095 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.51883905 0.00027279 0.00021365 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.50850002 -0.00009500 -0.00010831 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.47111472 0.00019626 0.00005147 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.45949189 0.00009844 0.00008726 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26857646 0.00028701 0.00025667 0.00000007 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.22112279 -0.00015775 -0.00024031 0.00000004 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21957940 0.00005873 0.00020198 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.17218920 0.00147244 0.00119236 0.00000176 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.07643302 0.00008769 0.00010006 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.05331791 -0.00004926 -0.00007479 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.92101134 -0.00236712 -0.00180144 0.00000426 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.91419928 0.00042363 0.00030394 0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.85134556 0.00509115 0.00431976 0.00002199 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.84454127 -0.00006534 -0.00002891 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.84018987 -0.00076778 -0.00067698 0.00000052 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.77028660 0.00062461 0.00062243 0.00000039 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74578345 -0.00002763 -0.00001864 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.68660114 0.00011288 0.00008517 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60245572 -0.00045548 -0.00041767 0.00000019 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.60076141 -0.00000968 -0.00001673 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59563987 0.00060960 0.00055879 0.00000034 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55355147 -0.00000367 -0.00012041 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55321535 0.00004187 0.00014348 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54675930 -0.00057609 -0.00062305 0.00000036 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53151066 -0.00035457 -0.00039665 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52117163 0.00038013 0.00035032 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48378632 0.00001438 0.00031454 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47216349 0.00008940 0.00008230 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28124807 -0.00023447 -0.00018724 0.00000004 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23379439 -0.00112337 -0.00114427 0.00000129 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23225101 0.00074428 0.00070420 0.00000052 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18486081 -0.00251878 -0.00215114 0.00000542 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.25676549 -0.00000662 -0.00000817 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.23365038 0.00000646 0.00000537 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.10134380 0.00022087 0.00012194 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.09453175 -0.00028562 -0.00015340 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.03167803 0.00067878 0.00012143 0.00000008 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.02487374 0.00003411 0.00000446 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.02052234 0.00025983 0.00001983 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.04938093 -0.00008321 0.00003457 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07388408 -0.00000698 0.00000803 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13306639 -0.00000158 -0.00000931 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21721181 -0.00022758 0.00020484 -0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21890612 0.00004995 -0.00004363 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22402767 0.00015492 -0.00014649 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26611606 -0.00045672 0.00045784 -0.00000021 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26645218 -0.00021818 0.00022722 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27290823 -0.00003414 0.00004195 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28815687 -0.00013264 0.00013795 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29849590 -0.00011648 0.00012804 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.28075599 0.00004339 -0.00000667 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.25764088 0.00001744 -0.00001841 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.12533430 0.00000451 0.00002166 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.11852225 0.00019665 0.00016772 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.05566853 0.00029011 0.00006391 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.04886423 -0.00014910 -0.00003025 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.04451283 -0.00073215 0.00002779 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.02539044 -0.00012922 -0.00004588 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.04989358 -0.00009117 0.00002881 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10907590 0.00005268 -0.00003301 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19322132 -0.00012983 0.00012530 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19491562 -0.00015700 0.00015594 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.008 0.20003717 -0.00011351 0.00009162 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24212557 -0.00020452 0.00018677 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24246169 0.00037885 -0.00036585 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24891773 0.00006450 -0.00009427 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26416638 -0.00004852 0.00001919 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27450541 0.00026025 -0.00027300 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.83393892 0.00003889 0.00002114 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.81082381 -0.00001658 -0.00002051 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.67851724 -0.00137342 -0.00128250 0.00000176 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.67170519 0.00180291 0.00175061 0.00000316 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.60885146 -0.00234609 -0.00237828 0.00000558 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.60204717 -0.00076576 -0.00079121 0.00000061 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.59769577 -0.00098384 -0.00094748 0.00000093 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.52779250 0.00016083 0.00020790 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50328935 0.00002485 0.00001490 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44410704 0.00001280 0.00002449 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35996162 0.00016493 0.00029110 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35826731 -0.00006985 -0.00007472 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35314577 -0.00007343 -0.00018106 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31105737 0.00052816 0.00067461 0.00000036 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31072125 0.00023959 0.00030304 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30426520 0.00005189 0.00009802 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28901656 0.00031317 0.00032230 0.00000010 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27867753 0.00029756 0.00030019 0.00000009 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24129223 0.00036840 0.00036525 0.00000013 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22966940 0.00036861 0.00037456 0.00000014 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.03875397 0.00003202 0.00000853 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.00869971 -0.00004392 0.00000227 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01024309 0.00014394 -0.00000665 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.05763329 0.00015074 -0.00004404 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.91635050 0.00002468 -0.00000057 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.89323539 0.00000945 -0.00000781 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.76092881 -0.00067324 -0.00060144 0.00000040 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.75411676 0.00197167 0.00177431 0.00000350 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.69126304 0.00024089 0.00019191 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.68445874 -0.00103299 -0.00099895 0.00000103 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.68010734 -0.00102136 -0.00084841 0.00000087 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61020408 -0.00032668 -0.00024840 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58570093 -0.00010923 -0.00014511 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52651862 0.00000147 0.00001388 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44237320 0.00015336 0.00017902 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44067889 -0.00017967 -0.00023172 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43555734 0.00012788 0.00006928 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39346894 0.00031021 0.00036241 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39313282 0.00046140 0.00051699 0.00000024 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38667678 0.00006215 0.00011315 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37142814 -0.00010522 -0.00010621 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.36108910 0.00010071 0.00009357 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32370380 -0.00012182 -0.00009627 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31208097 0.00002832 0.00002405 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.12116554 -0.00005719 -0.00001515 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.07371187 -0.00184679 -0.00074814 0.00000138 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.07216848 0.00044167 0.00016224 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.02477828 -0.00077413 -0.00011908 0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.92363984 -0.00009803 -0.00001637 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.90052473 -0.00000118 0.00004570 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.76821815 -0.00150360 -0.00130404 0.00000196 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.76140610 -0.00142882 -0.00126966 0.00000181 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.69855238 -0.00165132 -0.00151852 0.00000251 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.69174809 0.00066849 0.00060721 0.00000041 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.68739669 0.00169402 0.00101717 0.00000172 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.61749342 0.00004422 -0.00030325 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59299027 0.00023035 0.00027429 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53380796 -0.00013658 -0.00014310 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44966254 0.00016863 0.00030548 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44796823 -0.00000018 0.00004622 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44284668 -0.00011633 -0.00005420 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40075829 0.00030120 0.00042832 0.00000013 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40042217 -0.00054268 -0.00056141 0.00000030 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39396612 -0.00031686 -0.00039631 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37871748 0.00016361 0.00015063 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36837845 -0.00033097 -0.00032631 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33099314 0.00022696 0.00011830 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31937031 -0.00016922 -0.00016915 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.12845488 -0.00014183 -0.00014223 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.08100121 0.00390105 0.00174925 0.00000682 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.07945782 0.00013578 0.00006941 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.03206762 0.00229493 0.00044790 0.00000103 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.99702229 -0.00011622 -0.00009308 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.97390718 -0.00002884 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In1.012 -0.47380461 0.00023446 0.00027559 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46734857 -0.00028876 -0.00030321 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45209993 -0.00025400 -0.00028036 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44176089 -0.00029936 -0.00034746 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40437559 -0.00025654 -0.00029766 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39275276 -0.00031048 -0.00034807 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.20183733 0.00001461 0.00001432 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.15438366 -0.00053221 -0.00040657 0.00000022 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.15284027 0.00053762 0.00041126 0.00000022 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.10545007 0.00014792 0.00008259 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.00682617 -0.00019888 -0.00022045 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.98371106 0.00000881 -0.00006419 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.85140448 0.00051168 0.00039590 0.00000020 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.84459243 0.00150751 0.00124229 0.00000187 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.78173871 -0.00067427 -0.00064239 0.00000043 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.77493442 0.00010236 0.00008960 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.77058302 0.00162172 0.00190545 0.00000309 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.70067975 -0.00053236 -0.00019564 0.00000010 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67617660 -0.00043264 -0.00046325 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61699429 0.00015917 0.00018216 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53284887 -0.00008837 -0.00012591 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53115456 -0.00005396 -0.00000161 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52603301 0.00005808 0.00005052 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48394461 -0.00020693 -0.00026510 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48360850 0.00075329 0.00075535 0.00000057 VJTIM 2 Mu2.0016 In2.007 In1.013 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2 Mu2.0005 In2.007 In1.014 -0.81271088 -0.00125838 -0.00107709 0.00000136 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.80590659 0.00094979 0.00085671 0.00000081 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.80155519 -0.00108022 -0.00082989 0.00000090 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.73165192 -0.00014319 -0.00009352 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70714877 -0.00029818 -0.00029618 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64796646 0.00021266 0.00017649 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56382104 0.00020532 0.00032789 0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56212673 0.00028232 0.00040849 0.00000012 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55700519 0.00041120 0.00045850 0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51491679 -0.00028477 -0.00017985 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51458067 0.00034178 0.00028055 0.00000010 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50812462 -0.00009299 -0.00012278 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49287598 -0.00002292 -0.00014581 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48253695 0.00014030 0.00016758 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44515164 -0.00024487 -0.00020091 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43352881 0.00009222 0.00007419 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.24261339 0.00209597 0.00206491 0.00000433 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.19515971 -0.00231682 -0.00203320 0.00000471 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.19361633 -0.00196268 -0.00169347 0.00000332 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.14622613 -0.00139939 -0.00103934 0.00000145 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.05091567 -0.00010192 -0.00008160 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.02780056 -0.00004541 -0.00004559 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.89549398 0.00038085 0.00037518 0.00000014 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.88868193 0.00130781 0.00096697 0.00000126 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.82582821 0.00072872 0.00066618 0.00000049 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.81902391 -0.00078810 -0.00063759 0.00000050 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.81467251 0.00071658 0.00061723 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.74476925 0.00005123 0.00005556 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.72026610 -0.00005740 -0.00006569 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66108378 -0.00009766 -0.00008198 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57693836 -0.00075747 -0.00077100 0.00000058 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57524406 -0.00029770 -0.00031914 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.57012251 0.00092682 0.00085665 0.00000079 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52803411 -0.00014734 -0.00011144 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.52769799 0.00022490 0.00022101 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52124195 -0.00096969 -0.00093620 0.00000091 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50599330 -0.00002354 0.00000737 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49565427 -0.00011801 -0.00013263 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45826897 -0.00006698 -0.00003291 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44664614 -0.00011472 -0.00012111 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25573071 -0.00075755 -0.00074916 0.00000057 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20827704 -0.00145126 -0.00135647 0.00000197 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20673365 0.00185400 0.00172049 0.00000319 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15934345 -0.00070538 -0.00054702 0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.08089871 -0.00011399 -0.00010498 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.05778360 -0.00004372 -0.00005653 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.92547702 -0.00177061 -0.00135597 0.00000240 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.91866497 0.00326848 0.00263536 0.00000861 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.85581125 0.00027002 0.00015509 0.00000004 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.84900696 -0.00231045 -0.00201706 0.00000466 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.84465556 0.00056260 0.00054090 0.00000030 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.77475229 -0.00026328 -0.00017018 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.75024914 -0.00005410 -0.00007877 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69106683 0.00004002 0.00005990 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.60692141 0.00089733 0.00090254 0.00000081 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60522710 -0.00039568 -0.00036859 0.00000015 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.60010555 -0.00086766 -0.00096809 0.00000084 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.55801715 0.00098229 0.00100551 0.00000099 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.55768104 -0.00022653 -0.00031623 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55122499 0.00063136 0.00071754 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53597635 -0.00024328 -0.00024345 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52563732 -0.00024516 -0.00028610 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.48825201 -0.00034697 -0.00028275 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.47662918 -0.00033195 -0.00034056 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28571375 -0.00051215 -0.00047600 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23826008 -0.00123117 -0.00107738 0.00000133 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23671669 0.00033813 0.00022155 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18932649 -0.00170843 -0.00144946 0.00000248 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.09357032 -0.00002146 0.00001889 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.07045521 0.00001582 0.00004070 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.93814863 -0.00246881 -0.00188029 0.00000464 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.93133658 0.00106950 0.00082113 0.00000088 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.86848286 -0.00102286 -0.00087077 0.00000089 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.86167856 -0.00064001 -0.00055738 0.00000036 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.85732716 -0.00012350 -0.00015588 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.78742389 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Mu2.0021 In2.007 In1.017 -0.29838536 -0.00007534 -0.00010944 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.25093169 0.00264004 0.00260806 0.00000689 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24938830 -0.00011981 -0.00013789 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20199810 0.00286968 0.00253672 0.00000728 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.29269386 0.00000369 0.00000413 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.26957875 0.00000161 0.00000078 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.13727218 0.00012657 0.00008878 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.13046012 -0.00016274 -0.00011368 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.06760640 0.00011029 0.00003785 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.06080211 -0.00019632 -0.00006877 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.05645071 0.00005156 -0.00000349 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.01345256 0.00001750 -0.00000223 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03795571 -0.00000149 -0.00000013 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09713802 0.00000998 0.00000733 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18128344 -0.00004647 0.00003822 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18297775 0.00003922 -0.00003149 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18809929 -0.00002659 0.00001995 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23018769 0.00003089 -0.00003893 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.23052381 -0.00009844 0.00010020 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23697986 0.00021372 -0.00021733 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25222850 -0.00014460 0.00013720 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26256753 -0.00011859 0.00010867 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29995284 0.00000438 -0.00000907 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.31668436 0.00003017 -0.00001295 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.29356925 -0.00000029 -0.00000318 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.16126267 0.00003298 0.00004437 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.15445062 0.00012841 0.00013459 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.09159690 0.00002975 -0.00000276 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.08479260 -0.00005942 0.00000159 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.08044120 -0.00041403 0.00007995 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.01053794 0.00003878 -0.00000563 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01396521 0.00000129 0.00000078 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07314753 -0.00011525 0.00005014 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15729295 -0.00003552 0.00003346 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15898725 -0.00008457 0.00007194 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16410880 -0.00000066 -0.00000642 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20619720 0.00004720 -0.00004974 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20653332 0.00017512 -0.00015866 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.21298936 0.00001884 -0.00000917 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22823800 -0.00006663 0.00003337 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23857704 0.00015935 -0.00010523 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27596234 -0.00001178 0.00000821 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28758517 -0.00009999 0.00005549 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.86986730 -0.00000458 -0.00001208 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.84675219 0.00000010 0.00000134 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.71444561 -0.00090586 -0.00083196 0.00000075 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.70763356 0.00119524 0.00114347 0.00000137 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.64477983 -0.00014070 -0.00010134 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.63797554 0.00074617 0.00079187 0.00000059 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.63362414 -0.00029879 -0.00023800 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.56372087 -0.00003890 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Mu2.0010 In2.008 In1.010 -0.56244699 -0.00011169 -0.00015352 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.47830157 0.00002190 0.00001737 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47660726 -0.00011054 -0.00012872 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47148571 0.00020764 0.00020328 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.42939731 0.00000245 -0.00002392 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.42906120 0.00024156 0.00024436 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42260515 -0.00009743 -0.00021879 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40735651 -0.00008536 -0.00007814 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39701748 0.00010884 0.00010181 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.35963217 -0.00013555 -0.00015383 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34800934 -0.00007344 -0.00010737 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.15709391 -0.00002607 -0.00001097 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.10964024 -0.00057520 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2 Mu2.0024 In2.008 In1.011 -0.06799600 -0.00433454 -0.00166261 0.00000721 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.03295066 -0.00005814 -0.00004587 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.00983555 -0.00001738 -0.00001402 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.87752897 -0.00071768 -0.00054194 0.00000039 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.87071692 0.00100903 0.00079944 0.00000081 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.80786320 0.00063677 0.00050708 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.80105891 -0.00008390 -0.00009590 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.79670751 0.00045868 0.00040985 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.72680424 0.00004561 0.00003575 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70230109 -0.00000460 0.00000689 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64311878 0.00001845 0.00000466 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.55897336 -0.00002191 -0.00002255 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.55727905 -0.00011797 -0.00010009 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55215750 0.00024089 0.00020928 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.51006911 0.00030141 0.00026805 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.50973299 0.00002758 0.00004931 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50327694 0.00031392 0.00027487 0.00000009 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.48802830 -0.00028013 -0.00026273 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.47768927 -0.00031278 -0.00030140 0.00000009 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.44030396 -0.00020286 -0.00022825 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.42868113 -0.00021319 -0.00025831 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23776570 -0.00006782 -0.00005311 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.19031203 0.00037452 0.00040014 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18876864 -0.00050859 -0.00049475 0.00000025 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.14137844 -0.00012571 -0.00009323 0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.04275454 -0.00008116 -0.00011846 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.01963943 -0.00002215 -0.00002104 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.88733286 0.00023878 0.00017914 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.88052080 0.00090795 0.00074443 0.00000068 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.81766708 -0.00044006 -0.00036019 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.81086279 0.00024766 0.00023406 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.80651139 0.00073489 0.00094609 0.00000070 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.73660812 0.00004150 -0.00003381 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71210497 -0.00009937 -0.00010026 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65292266 -0.00032839 -0.00038494 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56877724 -0.00008529 -0.00007773 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56708293 0.00005334 0.00009953 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56196138 0.00022710 0.00019935 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.51987299 -0.00008048 -0.00007078 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.51953687 0.00041959 0.00035074 0.00000015 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51308082 0.00011025 0.00012320 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49783218 0.00020877 0.00022721 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48749315 -0.00049441 -0.00051223 0.00000025 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.45010784 0.00007471 0.00007401 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43848501 0.00040424 0.00038091 0.00000015 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24756958 0.00026108 0.00022105 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.20011591 -0.00080624 -0.00067442 0.00000054 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19857252 0.00190827 0.00175306 0.00000335 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.15118233 0.00361396 0.00271983 0.00000983 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.07372671 0.00011351 0.00005636 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.05061161 0.00000048 -0.00000578 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.91830503 -0.00172611 -0.00134553 0.00000232 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.91149298 -0.00104979 -0.00086498 0.00000091 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.84863925 0.00117369 0.00096977 0.00000114 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.84183496 -0.00086906 -0.00075392 0.00000066 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.83748356 -0.00092107 -0.00072031 0.00000066 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.76758029 0.00008928 0.00006139 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74307714 0.00005509 0.00003436 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68389483 -0.00033599 -0.00031182 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.59974941 0.00013427 0.00009909 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.59805510 0.00021014 0.00028465 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59293356 0.00021001 0.00019507 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.55084516 0.00009487 -0.00010301 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55050904 0.00016850 0.00013457 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54405300 0.00046194 0.00052862 0.00000024 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.52880435 -0.00021274 -0.00018199 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51846532 0.00025076 0.00024140 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48108002 -0.00014869 -0.00017116 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.46945719 -0.00014507 -0.00013810 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27854176 -0.00002067 -0.00002576 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.23108809 0.00030345 0.00032686 0.00000010 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22954470 0.00222322 0.00201685 0.00000448 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.18215450 0.00253004 0.00210702 0.00000533 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.08684404 -0.00008062 -0.00006514 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.06372893 -0.00001176 -0.00000714 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.93142235 0.00056450 0.00049935 0.00000028 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.92461030 0.00091894 0.00067409 0.00000062 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.86175658 -0.00033555 -0.00029760 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.85495228 0.00039850 0.00032537 0.00000013 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.85060088 0.00057649 0.00048407 0.00000028 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.78069762 -0.00003207 -0.00002780 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.75619447 0.00005238 0.00006036 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.69701216 0.00007837 0.00007456 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61286674 -0.00016362 -0.00013415 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.61117243 -0.00021968 -0.00020484 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.60605088 0.00019329 0.00015317 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56396248 0.00104397 0.00102963 0.00000107 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56362636 -0.00009654 -0.00011617 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.55717032 0.00106160 0.00088977 0.00000094 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54192168 0.00004994 0.00003787 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53158264 -0.00017778 -0.00017643 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49419734 -0.00006338 -0.00008232 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48257451 -0.00008427 -0.00010212 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.29165908 0.00009301 0.00007639 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24420541 0.00127826 0.00140673 0.00000180 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24266202 -0.00222686 -0.00234205 0.00000522 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19527182 0.00099710 0.00086682 0.00000086 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.11682708 -0.00007350 -0.00006816 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.09371197 -0.00001913 -0.00001501 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.96140540 -0.00102081 -0.00078248 0.00000080 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.95459334 0.00232652 0.00187522 0.00000436 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.89173962 0.00054372 0.00040937 0.00000022 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.88493533 0.00050970 0.00043993 0.00000022 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.88058393 0.00033024 0.00031168 0.00000010 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.81068066 0.00006760 0.00004403 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.78617751 -0.00011803 -0.00011272 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.72699520 -0.00025662 -0.00027997 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.64284978 0.00015443 0.00012531 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.64115547 -0.00029751 -0.00024923 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63603392 -0.00008086 -0.00004353 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.59394553 -0.00084781 -0.00082488 0.00000070 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.59360941 0.00013814 0.00005484 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.58715336 -0.00133190 -0.00147190 0.00000196 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.57190472 -0.00019844 -0.00017650 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56156569 -0.00025002 -0.00022113 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.52418038 -0.00020949 -0.00024312 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51255755 -0.00011809 -0.00017537 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.32164212 0.00021419 0.00018467 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27418845 -0.00155761 -0.00172040 0.00000268 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27264506 0.00143514 0.00158022 0.00000227 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22525487 0.00237419 0.00216380 0.00000514 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.12949869 0.00001790 0.00004170 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.10638358 -0.00001092 -0.00000726 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.97407700 -0.00194390 -0.00147362 0.00000286 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.96726495 0.00063039 0.00047756 0.00000030 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.90441123 0.00110317 0.00087615 0.00000097 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.89760693 -0.00023178 -0.00019887 0.00000005 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.89325553 -0.00026341 -0.00025794 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.82335227 0.00009648 0.00009144 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.79884912 -0.00004742 -0.00002854 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.73966680 0.00020666 0.00016007 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65552139 0.00026013 0.00019551 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65382708 -0.00000438 -0.00002609 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.64870553 0.00017541 0.00014771 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.60661713 -0.00031575 -0.00045527 0.00000014 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60628101 0.00016389 0.00035093 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.59982497 -0.00052650 -0.00050992 0.00000027 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.58457633 -0.00024619 -0.00022238 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57423729 -0.00005502 -0.00004514 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53685199 -0.00014397 -0.00012656 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52522916 -0.00019275 -0.00021718 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33431373 -0.00034324 -0.00028793 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28686006 -0.00079817 -0.00081803 0.00000065 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28531667 0.00052299 0.00059112 0.00000031 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23792647 -0.00420409 -0.00393251 0.00001653 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.31171266 -0.00004075 -0.00004290 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.28859755 0.00000343 0.00000533 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.15629098 -0.00014253 -0.00011030 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.14947893 -0.00010351 -0.00008223 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.08662520 -0.00063861 -0.00029601 0.00000019 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.07982091 0.00049573 0.00021532 0.00000011 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.07546951 0.00068645 0.00026876 0.00000018 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.00556624 -0.00012900 -0.00000408 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01893691 -0.00000319 0.00000002 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07811922 -0.00000941 0.00000338 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16226464 0.00007980 -0.00005116 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16395895 0.00007096 -0.00004449 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16908049 0.00005163 -0.00002984 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21116889 0.00031010 -0.00027599 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.21150501 -0.00049436 0.00044461 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21796106 -0.00030000 0.00027721 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23320970 0.00038583 -0.00036410 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24354873 -0.00037831 0.00034924 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28093403 0.00005552 -0.00005611 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29255686 -0.00003788 0.00003349 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.33570316 0.00001006 -0.00000210 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.31258805 -0.00000252 -0.00000269 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.18028147 -0.00007422 -0.00008683 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.17346942 0.00010150 0.00011789 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.11061570 -0.00027630 -0.00010290 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.10381141 0.00022772 0.00008765 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.09946001 -0.00030261 -0.00008500 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.02955674 0.00000852 -0.00000248 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00505359 -0.00000154 -0.00000060 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05412872 -0.00002016 0.00000784 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13827414 0.00008207 -0.00005173 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.13996845 -0.00008233 0.00007786 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14509000 0.00005687 -0.00007976 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18717839 0.00028686 -0.00024188 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18751451 0.00029124 -0.00025087 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19397056 -0.00019277 0.00016067 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20921920 0.00018237 -0.00010520 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21955823 0.00017795 -0.00008501 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25694354 0.00005368 -0.00003930 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26856637 0.00005882 -0.00004210 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.88888610 0.00013228 0.00010044 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.86577099 0.00000553 0.00000111 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.73346441 0.00048097 0.00045801 0.00000022 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.72665236 0.00030651 0.00028114 0.00000009 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.66379864 0.00162729 0.00156806 0.00000255 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.65699434 -0.00122542 -0.00121673 0.00000149 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.65264295 -0.00185822 -0.00178486 0.00000332 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.58273968 0.00018165 0.00019216 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55823653 0.00002647 0.00002031 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.49905422 0.00002629 0.00001697 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41490880 0.00004932 0.00003720 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41321449 0.00010035 0.00009537 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40809294 0.00006166 0.00006286 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36600454 -0.00044959 -0.00052505 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36566842 0.00074031 0.00086777 0.00000064 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.35921238 0.00044685 0.00052855 0.00000024 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34396374 -0.00080497 -0.00086399 0.00000070 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33362470 0.00081510 0.00086768 0.00000071 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29623940 -0.00016236 -0.00014683 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28461657 0.00014125 0.00011771 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09370114 0.00002971 0.00002270 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04624747 -0.00079422 -0.00019613 0.00000016 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04470408 -0.00076618 -0.00018120 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00268612 0.00035734 -0.00000496 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.97129767 -0.00005519 -0.00004195 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.94818256 -0.00001656 -0.00001319 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.81587599 0.00028298 0.00023983 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.80906393 0.00066750 0.00054339 0.00000036 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.74621021 -0.00068117 -0.00057361 0.00000039 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.73940592 0.00064530 0.00057251 0.00000037 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.73505452 0.00011261 0.00010788 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.66515125 0.00006692 0.00008261 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64064810 -0.00008326 -0.00008415 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58146579 -0.00001917 -0.00002176 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49732037 -0.00014020 -0.00012205 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49562606 -0.00016955 -0.00016637 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49050452 0.00011577 0.00013246 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44841612 -0.00011136 -0.00013860 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44808000 0.00075944 0.00087562 0.00000066 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44162395 0.00023071 0.00026734 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42637531 0.00029086 0.00030513 0.00000009 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41603628 0.00006610 0.00004581 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37865097 0.00009675 0.00010528 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36702814 -0.00000714 -0.00002086 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.17611272 0.00055386 0.00038766 0.00000021 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.12865904 -0.00086656 -0.00054026 0.00000047 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.12711566 -0.00028503 -0.00017708 0.00000005 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.07972546 0.00031828 0.00012779 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.97858701 -0.00005376 -0.00002886 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.95547190 -0.00000539 -0.00000368 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.82316533 0.00096437 0.00078032 0.00000075 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.81635328 -0.00073585 -0.00060006 0.00000044 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.75349955 0.00063869 0.00052600 0.00000034 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.74669526 -0.00058285 -0.00049888 0.00000029 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.74234386 0.00103396 0.00083800 0.00000087 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.67244059 0.00000793 0.00003451 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64793744 -0.00001746 0.00001520 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58875513 0.00005648 0.00006866 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50460971 0.00007857 0.00004464 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50291540 0.00019466 0.00023069 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49779386 -0.00057923 -0.00061234 0.00000035 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45570546 -0.00075543 -0.00084609 0.00000064 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45536934 -0.00025902 -0.00029777 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44891329 0.00043110 0.00051641 0.00000022 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43366465 -0.00037298 -0.00034823 0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42332562 -0.00040692 -0.00038245 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38594031 -0.00009902 -0.00008852 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37431749 -0.00014996 -0.00015084 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18340206 0.00024623 0.00018288 0.00000005 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.13594838 0.00042313 0.00028139 0.00000012 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13440500 -0.00101502 -0.00065261 0.00000066 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.08701480 0.00003029 0.00000712 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.05196946 -0.00018736 -0.00013110 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.02885435 -0.00001072 -0.00000397 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.89654778 0.00069193 0.00045119 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.88973572 0.00058559 0.00038914 0.00000023 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.82688200 -0.00135642 -0.00113045 0.00000153 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.82007771 0.00116230 0.00100126 0.00000116 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.81572631 0.00186081 0.00156999 0.00000292 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.74582304 -0.00028368 -0.00027098 0.00000008 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72131989 -0.00014489 -0.00012055 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66213758 -0.00001240 -0.00000522 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57799216 0.00002079 -0.00001916 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57629785 0.00004855 -0.00001679 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57117631 0.00005031 0.00002121 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.52908791 -0.00019325 -0.00020505 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52875179 0.00046550 0.00050021 0.00000023 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52229574 0.00023416 0.00025266 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50704710 0.00067718 0.00070382 0.00000048 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49670807 -0.00076257 -0.00080633 0.00000061 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.45932276 0.00015956 0.00016013 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44769993 -0.00017380 -0.00017545 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25678451 0.00056812 0.00048899 0.00000028 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20933083 -0.00051216 -0.00044312 0.00000023 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20778745 -0.00035993 -0.00031082 0.00000011 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.16039725 0.00022754 0.00016286 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.06177334 -0.00015462 -0.00011653 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.03865823 -0.00003340 -0.00002159 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.90635166 -0.00091437 -0.00067680 0.00000062 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.89953961 0.00102225 0.00077787 0.00000080 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.83668588 0.00100847 0.00088125 0.00000089 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.82988159 -0.00073271 -0.00065688 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.82553019 0.00128088 0.00112053 0.00000144 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.75562692 -0.00000268 -0.00001757 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73112377 -0.00009260 -0.00011125 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67194146 -0.00007477 -0.00007544 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58779604 -0.00010172 -0.00005269 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58610173 -0.00032227 -0.00035657 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58098019 0.00064629 0.00067568 0.00000044 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53889179 0.00060707 0.00064277 0.00000039 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53855567 0.00048682 0.00052375 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53209962 -0.00025053 -0.00029897 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51685098 -0.00052008 -0.00056948 0.00000030 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50651195 -0.00054546 -0.00060711 0.00000033 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46912664 -0.00007379 -0.00008051 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45750381 -0.00007466 -0.00007657 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26658839 -0.00009572 -0.00009222 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.21913471 -0.00070609 -0.00062260 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21759133 0.00081090 0.00072179 0.00000059 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.17020113 0.00007741 0.00006222 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.09274552 0.00001766 0.00000527 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.06963041 0.00000237 0.00000066 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.93732383 0.00029070 0.00021688 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.93051178 0.00018811 0.00015757 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.86765806 -0.00060726 -0.00048099 0.00000029 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.86085376 0.00047386 0.00039096 0.00000019 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.85650236 -0.00039002 -0.00029755 0.00000012 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.78659910 -0.00001793 -0.00001980 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76209595 -0.00000368 -0.00002926 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70291363 -0.00000279 -0.00001208 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.61876822 0.00004174 0.00000349 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61707391 -0.00006687 -0.00002317 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61195236 0.00001396 -0.00000106 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.56986396 -0.00009764 -0.00010934 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.56952784 0.00020502 0.00021367 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56307180 0.00011963 0.00013165 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54782316 0.00033807 0.00034793 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53748412 0.00017969 0.00017639 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.50009882 0.00008359 0.00008049 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.48847599 0.00002110 0.00001669 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.29756056 0.00011654 0.00009541 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.25010689 -0.00018047 -0.00017566 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24856350 -0.00011879 -0.00011436 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.20117330 0.00009458 0.00008011 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.10586284 -0.00008466 -0.00005720 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.08274773 -0.00001062 -0.00000585 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.95044116 0.00043533 0.00026899 0.00000012 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.94362910 0.00043821 0.00029517 0.00000013 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.88077538 -0.00008700 -0.00007911 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.87397109 0.00010581 0.00009152 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.86961969 0.00065880 0.00053963 0.00000036 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.79971642 -0.00005467 -0.00005252 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77521327 -0.00008594 -0.00007013 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71603096 0.00000284 0.00000474 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63188554 0.00001618 0.00002164 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.63019123 -0.00000467 -0.00000271 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62506968 0.00002252 0.00002827 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58298129 -0.00034216 -0.00036028 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58264517 0.00059102 0.00061823 0.00000037 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57618912 0.00037178 0.00039692 0.00000015 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.56094048 -0.00000565 0.00000532 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.55060145 -0.00024528 -0.00026080 0.00000006 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51321614 0.00004766 0.00005106 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50159331 -0.00010726 -0.00011393 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.31067788 0.00041138 0.00037748 0.00000016 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26322421 -0.00058429 -0.00056778 0.00000033 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26168082 -0.00056537 -0.00056004 0.00000032 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21429063 0.00020030 0.00016758 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.13584588 -0.00017711 -0.00011792 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.11273077 -0.00001335 -0.00000467 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.98042420 0.00061743 0.00040917 0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.97361215 0.00014381 0.00006984 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.91075842 -0.00126541 -0.00096389 0.00000122 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.90395413 0.00114987 0.00091626 0.00000105 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.89960273 0.00173699 0.00136046 0.00000236 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.82969946 -0.00023522 -0.00021079 0.00000005 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80519631 -0.00012830 -0.00011066 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.74601400 -0.00001288 -0.00000800 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66186858 -0.00021803 -0.00022638 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66017427 -0.00030175 -0.00024962 0.00000008 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65505273 -0.00023096 -0.00020489 0.00000005 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61296433 -0.00037530 -0.00039364 0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61262821 0.00027792 0.00029777 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.60617216 0.00028976 0.00031978 0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.59092352 0.00063787 0.00061999 0.00000040 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.58058449 -0.00071541 -0.00070158 0.00000050 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54319918 0.00012199 0.00011440 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.53157635 -0.00015479 -0.00015534 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.34066093 0.00081107 0.00074404 0.00000060 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.29320725 -0.00016482 -0.00017117 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.29166387 -0.00042045 -0.00043850 0.00000018 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24427367 0.00020228 0.00018608 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.14851749 -0.00010929 -0.00006600 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.12540238 -0.00000995 -0.00000249 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.99309580 0.00058112 0.00041919 0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.98628375 0.00024238 0.00014222 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.92343003 -0.00098131 -0.00075431 0.00000074 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.91662574 0.00088281 0.00070224 0.00000062 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.91227434 0.00093129 0.00071415 0.00000067 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.84237107 -0.00014898 -0.00012942 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.81786792 -0.00010112 -0.00005774 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.75868561 -0.00000697 0.00000505 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67454019 -0.00024534 -0.00018795 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67284588 -0.00012381 -0.00012987 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.66772433 -0.00020968 -0.00018028 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62563594 -0.00018702 -0.00019774 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.017 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0.00000448 0.00000137 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.02143357 0.00000597 0.00000105 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.00722650 0.00000540 0.00000020 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.01417572 0.00003680 -0.00000298 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.02121319 -0.00001563 0.00000230 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.02332210 0.00000501 -0.00000119 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.03422471 -0.00000506 0.00000121 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.03628430 -0.00000726 0.00000154 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.03816303 -0.00000786 0.00000171 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.04430330 -0.00000050 0.00000022 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.04668931 -0.00000206 0.00000077 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.04908762 0.00000099 -0.00000058 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.06434026 -0.00000896 0.00000299 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.06791676 0.00000068 -0.00000031 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.07488636 0.00000110 0.00000019 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.07760519 0.00002443 -0.00001090 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.08193077 -0.00002183 0.00001002 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.08514998 -0.00002889 0.00001263 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.09037409 -0.00002801 0.00001275 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.10524490 0.00000069 -0.00000041 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.10884334 -0.00000141 0.00000026 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.11166619 -0.00000383 0.00000306 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.11812097 0.00001843 -0.00001472 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.12264747 0.00001092 -0.00000582 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.12609198 -0.00000085 0.00000022 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.13418965 -0.00000184 0.00000114 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.14181461 -0.00000333 0.00000363 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.14649015 0.00000174 -0.00000208 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.15422531 -0.00000605 0.00000634 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.16188772 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ATVX 1 Mu1.0048 Se1.024 0.27423766 0.00001634 -0.00001191 0.00000000 ATVX 1 Mu1.0049 Se1.024 0.28066165 0.00002490 -0.00003740 0.00000000 ATVX 1 Mu1.0050 Se1.024 0.28163148 -0.00000706 -0.00000639 0.00000000 ATVX 1 Mu1.0051 Se1.024 0.28387248 0.00003254 -0.00004553 0.00000000 ATVX 1 Mu1.0052 Se1.024 0.28524251 0.00000205 0.00000338 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.28684724 0.00003966 -0.00007393 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.29074717 0.00004520 -0.00004909 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.29337083 -0.00006141 0.00009018 -0.00000001 ATVX 1 Mu1.0056 Se1.024 0.29533229 -0.00007536 0.00010501 -0.00000001 ATVX 1 Mu1.0057 Se1.024 0.29544057 0.00007679 -0.00009974 -0.00000001 ATVX 1 Mu1.0058 Se1.024 0.29664625 -0.00024461 0.00028340 -0.00000007 ATVX 1 Mu1.0059 Se1.024 0.29919184 -0.00166422 0.00198301 -0.00000330 ATVX 1 Mu1.0001 Se1.025 -0.03065258 -0.00003443 -0.00000401 0.00000000 ATVX 1 Mu1.0002 Se1.025 -0.00848367 0.00000047 0.00000030 0.00000000 ATVX 1 Mu1.0003 Se1.025 0.00005074 -0.00000009 0.00000000 0.00000000 ATVX 1 Mu1.0004 Se1.025 0.00281817 -0.00000374 0.00000001 0.00000000 ATVX 1 Mu1.0005 Se1.025 0.00356883 0.00000385 -0.00000014 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.01777590 0.00000004 -0.00000008 0.00000000 ATVX 1 Mu1.0007 Se1.025 0.03917811 -0.00001244 0.00000220 0.00000000 ATVX 1 Mu1.0008 Se1.025 0.04621559 -0.00000396 0.00000192 0.00000000 ATVX 1 Mu1.0009 Se1.025 0.04832450 -0.00000035 -0.00000042 0.00000000 ATVX 1 Mu1.0010 Se1.025 0.05922711 -0.00000048 0.00000103 0.00000000 ATVX 1 Mu1.0011 Se1.025 0.06128670 0.00001129 -0.00000370 0.00000000 ATVX 1 Mu1.0012 Se1.025 0.06316542 0.00000152 -0.00000063 0.00000000 ATVX 1 Mu1.0013 Se1.025 0.06930570 -0.00000712 0.00000385 0.00000000 ATVX 1 Mu1.0014 Se1.025 0.07169171 -0.00000067 0.00000056 0.00000000 ATVX 1 Mu1.0015 Se1.025 0.07409001 0.00000071 -0.00000080 0.00000000 ATVX 1 Mu1.0016 Se1.025 0.08934266 0.00000012 -0.00000018 0.00000000 ATVX 1 Mu1.0017 Se1.025 0.09291916 -0.00000001 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In1.015 0.20300717 0.00009789 -0.00010098 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.27266954 -0.00004367 0.00007219 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.23018011 -0.00018248 0.00022368 -0.00000004 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.29984248 -0.00015418 0.00022049 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.24478452 0.00021002 -0.00022921 -0.00000005 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.25713093 -0.00033206 0.00042860 -0.00000014 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.27887919 0.00006346 -0.00011560 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.29306151 0.00063530 -0.00082075 -0.00000052 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.10579133 -0.00034924 0.00021995 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.17545369 -0.00097968 0.00090065 -0.00000088 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.13079372 -0.00002771 0.00000823 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.20045609 0.00014303 -0.00023224 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In2.006 In1.016 0.29681025 -0.00048305 0.00063419 -0.00000031 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.24889614 -0.00000485 -0.00002584 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.26307847 0.00081720 -0.00109543 -0.00000090 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.27428236 -0.00107919 0.00135369 -0.00000146 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.27836109 0.00091918 -0.00117497 -0.00000108 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.28548715 0.00001950 -0.00007539 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.016 0.29996055 0.00032153 -0.00040103 -0.00000013 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.09311972 -0.00009420 0.00004783 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.16278208 -0.00080437 0.00069991 -0.00000056 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.11812212 0.00005114 -0.00004027 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.18778448 0.00018803 -0.00023223 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.13063728 -0.00005033 0.00002670 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.20029965 0.00018861 -0.00026545 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.15002106 0.00019431 -0.00018326 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.21968342 0.00126583 -0.00141924 -0.00000180 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.16035253 0.00016529 -0.00017001 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.23001489 0.00105695 -0.00121117 -0.00000128 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.18752546 -0.00008421 0.00007062 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.25718783 -0.00065647 0.00074447 -0.00000049 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.20212987 0.00024651 -0.00027231 -0.00000007 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.27179223 0.00131641 -0.00163126 -0.00000215 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.21447628 0.00018741 -0.00024973 -0.00000005 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.28413864 0.00058867 -0.00083265 -0.00000049 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.23622454 0.00000740 -0.00000241 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.25040686 0.00026041 -0.00039243 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.26161075 -0.00001039 0.00004109 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26568948 0.00045291 -0.00059951 -0.00000027 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27281554 0.00003989 -0.00003538 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28728895 0.00034777 -0.00043966 -0.00000015 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.25320224 -0.00094696 0.00109162 -0.00000103 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.27820464 0.00011454 -0.00011810 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.29071981 -0.00030429 0.00041632 -0.00000013 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.24591290 -0.00029695 0.00033835 -0.00000010 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.27091530 0.00009562 -0.00011887 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28343047 0.00038755 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Se1.031 In2.007 In1.012 0.29388701 -0.00056506 0.00072258 -0.00000041 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16272657 -0.00029302 0.00028271 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.23238894 0.00047140 -0.00053144 -0.00000025 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.18772897 -0.00001622 -0.00000518 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.25739134 -0.00022407 0.00025632 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20024414 -0.00116657 0.00127070 -0.00000148 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.26990650 0.00016163 -0.00020962 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.21962791 0.00042925 -0.00049730 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.28929028 0.00001388 -0.00004758 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.22995938 -0.00046523 0.00056966 -0.00000027 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.29962174 0.00019609 -0.00027774 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25713231 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Mu2.0002 Se1.028 In2.008 In1.017 0.17694923 0.00012231 -0.00011880 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.017 0.13445980 -0.00005357 0.00003047 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.017 0.20412216 -0.00011469 0.00011534 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.017 0.14906420 0.00017434 -0.00016044 -0.00000003 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.017 0.21872657 0.00024271 -0.00026437 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.16141061 0.00004193 -0.00007466 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.017 0.23107298 -0.00013353 0.00013012 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18315887 -0.00001536 0.00002411 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.017 0.25282124 -0.00005827 0.00006838 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.19734120 0.00016550 -0.00023786 -0.00000004 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.26700356 0.00023055 -0.00028963 -0.00000007 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.20854509 0.00010566 -0.00009958 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.017 0.27820745 -0.00024774 0.00030778 -0.00000008 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.21262382 0.00030146 -0.00035474 -0.00000011 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.017 0.28228618 0.00050351 -0.00061921 -0.00000031 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.21974988 0.00000043 0.00001656 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.017 0.28941224 -0.00008298 0.00008847 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.23422328 0.00021620 -0.00024241 -0.00000005 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.24702795 0.00005929 -0.00005180 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.25068114 -0.00029610 0.00034262 -0.00000010 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.27093751 -0.00029826 0.00036411 -0.00000011 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.28855971 -0.00011826 0.00015355 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.28066664 -0.00005173 0.00006449 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.19825507 -0.00001440 0.00001998 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.010 0.26791744 -0.00000963 0.00000877 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22325747 0.00007972 -0.00008882 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.010 0.29291983 0.00005955 -0.00006795 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23577263 -0.00067158 0.00079908 -0.00000054 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25515641 0.00003468 -0.00004323 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.26548788 0.00005335 -0.00003456 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29266081 0.00001092 -0.00001794 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.19096573 0.00013943 -0.00015279 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.011 0.26062809 -0.00009816 0.00012270 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21596813 -0.00010333 0.00010720 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.28563049 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Mu2.0002 Se1.026 In2.009 In1.012 0.22476321 -0.00078496 0.00085654 -0.00000067 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17448462 0.00004987 -0.00004666 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.24414698 0.00007715 -0.00008820 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18481609 -0.00017300 0.00016758 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.25447845 0.00050396 -0.00058700 -0.00000030 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21198902 0.00001683 -0.00002076 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.012 0.28165139 -0.00003812 0.00004493 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22659343 0.00005853 -0.00007315 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.012 0.29625579 0.00031598 -0.00038075 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23893984 -0.00002251 0.00002523 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26068810 0.00025855 -0.00029561 -0.00000008 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27487042 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Mu2.0001 Se1.028 In2.009 In1.013 0.17501220 -0.00060244 0.00060033 -0.00000036 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24467457 -0.00036366 0.00043278 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20218514 -0.00010929 0.00011200 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.27184751 -0.00007206 0.00009049 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21678955 0.00007255 -0.00009375 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28645191 0.00000864 -0.00002548 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22913596 -0.00075706 0.00089011 -0.00000067 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.013 0.29879832 -0.00056406 0.00072174 -0.00000041 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25088422 -0.00014170 0.00015580 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26506654 0.00079303 -0.00101370 -0.00000080 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27627043 -0.00038574 0.00045171 -0.00000017 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28034916 0.00111173 -0.00145417 -0.00000162 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28747522 0.00037394 -0.00051592 -0.00000019 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07680722 0.00016241 -0.00007853 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.14646959 -0.00031501 0.00027724 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10180962 -0.00044370 0.00028257 -0.00000013 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.17147199 0.00035407 -0.00035364 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11432479 0.00078151 -0.00055100 -0.00000043 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.18398715 -0.00021400 0.00018906 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13370856 -0.00040276 0.00031723 -0.00000013 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.20337093 0.00030812 -0.00033447 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14404003 -0.00057016 0.00049488 -0.00000028 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.21370240 0.00030868 -0.00031150 -0.00000010 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17121297 0.00025008 -0.00023883 -0.00000006 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.24087533 -0.00025780 0.00030981 -0.00000008 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18581737 -0.00085397 0.00085887 -0.00000073 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25547974 0.00082584 -0.00100878 -0.00000083 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19816378 -0.00150396 0.00159011 -0.00000239 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26782615 0.00043815 -0.00049212 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21991204 -0.00022760 0.00024834 -0.00000006 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.28957441 -0.00000972 0.00001260 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23409437 -0.00017236 0.00018305 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24529826 -0.00116269 0.00137026 -0.00000159 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24937699 -0.00138933 0.00164898 -0.00000229 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25650305 0.00029624 -0.00042734 -0.00000013 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27097645 -0.00113505 0.00138213 -0.00000157 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28378112 0.00079787 -0.00101691 -0.00000081 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28743431 0.00006506 -0.00008407 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06368990 -0.00006870 0.00002820 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.13335227 0.00014208 -0.00011684 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08869230 0.00022639 -0.00012841 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.15835466 -0.00012727 0.00012435 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10120747 -0.00082214 0.00052758 -0.00000043 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.17086983 -0.00008251 0.00008139 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12059124 0.00016501 -0.00011876 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.19025361 -0.00012616 0.00013308 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13092271 0.00006673 -0.00005213 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.20058507 -0.00003865 0.00003752 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15809564 -0.00006471 0.00005573 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.22775801 0.00011103 -0.00013136 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17270005 0.00043897 -0.00042571 -0.00000019 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.24236241 -0.00031253 0.00038328 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18504646 0.00071852 -0.00072059 -0.00000052 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.25470883 -0.00003555 0.00004941 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20679472 -0.00002101 0.00003558 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.27645708 0.00002613 -0.00002881 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22097704 0.00008079 -0.00009153 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.29063941 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Mu2.0001 Se1.026 In2.009 In1.016 0.07122442 -0.00066118 0.00031197 -0.00000021 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.14088679 -0.00071183 0.00057452 -0.00000041 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09060820 0.00006874 -0.00003942 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.16027056 -0.00002378 0.00002697 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10093966 -0.00018967 0.00011885 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.17060203 0.00042285 -0.00039420 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.12811260 0.00000670 -0.00000603 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.19777497 0.00004551 -0.00005556 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14271701 0.00030298 -0.00025692 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.21237937 0.00007994 -0.00006389 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15506342 0.00068385 -0.00060485 -0.00000041 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.22472578 0.00092561 -0.00099669 -0.00000092 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17681168 0.00034430 -0.00032853 -0.00000011 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.24647404 0.00014490 -0.00016582 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19099400 -0.00005251 0.00004941 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.26065636 -0.00011090 0.00012556 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20219789 0.00125001 -0.00134589 -0.00000168 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.27186026 0.00100684 -0.00119095 -0.00000120 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20627662 0.00046910 -0.00054170 -0.00000025 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27593899 0.00060212 -0.00073649 -0.00000044 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21340268 0.00030570 -0.00029521 -0.00000009 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.28306504 0.00010073 -0.00007410 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22787608 0.00025133 -0.00027974 -0.00000007 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.29753845 0.00036621 -0.00042059 -0.00000015 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24068075 -0.00024430 0.00030221 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24433395 -0.00011773 0.00015284 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26459031 0.00048673 -0.00059639 -0.00000029 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28221251 -0.00066931 0.00084917 -0.00000057 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02103525 0.00005990 -0.00000832 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09069762 -0.00013508 0.00007887 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04603765 -0.00005629 0.00001671 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11570001 0.00024386 -0.00017637 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05855282 0.00005421 -0.00001602 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.12821518 -0.00048665 0.00035643 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07793659 -0.00016726 0.00008563 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.14759896 0.00017264 -0.00014837 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08826806 -0.00054997 0.00030784 -0.00000017 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.15793042 0.00037979 -0.00032677 -0.00000012 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11544099 0.00010047 -0.00007231 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18510336 -0.00013616 0.00013900 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13004540 -0.00026892 0.00020828 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.19970777 0.00052441 -0.00055553 -0.00000029 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14239181 -0.00058874 0.00049499 -0.00000029 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21205418 0.00069956 -0.00072840 -0.00000051 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16414007 -0.00003867 0.00004805 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23380243 0.00005548 -0.00006092 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17832239 -0.00012452 0.00012679 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24798476 0.00009174 -0.00010663 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18952628 0.00002091 -0.00003504 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25918865 0.00057861 -0.00066283 -0.00000038 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19360501 -0.00042918 0.00044712 -0.00000019 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26326738 0.00058469 -0.00067466 -0.00000039 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20073107 0.00002429 -0.00004876 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27039344 0.00005543 -0.00002711 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21520448 -0.00035190 0.00038549 -0.00000014 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28486684 0.00070724 -0.00086060 -0.00000061 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22800915 0.00035362 -0.00039499 -0.00000014 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29767151 -0.00029984 0.00036529 -0.00000011 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23166234 0.00005442 -0.00005988 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25191871 -0.00039469 0.00045557 -0.00000018 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26954090 -0.00015485 0.00018743 -0.00000003 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29531613 0.00007858 -0.00009605 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25332206 0.00026081 -0.00034436 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28266896 0.00017671 -0.00023668 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24351818 -0.00016837 0.00018484 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27286508 -0.00008754 0.00009981 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23371430 0.00021962 -0.00027443 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26306120 0.00039269 -0.00050850 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29321780 0.00013909 -0.00017838 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28592846 -0.00026270 0.00034633 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21254601 -0.00021057 0.00023804 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.28220837 0.00059568 -0.00070106 -0.00000042 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24189291 -0.00021166 0.00025051 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29262799 -0.00029888 0.00039644 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20274213 -0.00018524 0.00020931 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.27240449 -0.00023456 0.00028797 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23208903 0.00024231 -0.00029183 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28282411 0.00020850 -0.00025368 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.17176995 -0.00040657 0.00039539 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.24143232 0.00042714 -0.00048309 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.20111685 0.00013472 -0.00015622 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.27077922 0.00004253 -0.00003233 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.25185194 0.00055185 -0.00066908 -0.00000037 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27821315 -0.00027629 0.00036518 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28010048 -0.00006312 0.00008418 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27281114 0.00026951 -0.00034630 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19942869 0.00023041 -0.00024896 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26909105 0.00006385 -0.00007356 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22877558 0.00023328 -0.00028030 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29843795 0.00029115 -0.00036140 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27951067 0.00026864 -0.00035200 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18962481 -0.00011150 0.00011643 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25928717 -0.00009451 0.00011635 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21897170 -0.00025950 0.00030022 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28863407 -0.00023749 0.00029525 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26970679 -0.00013828 0.00016501 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29606800 -0.00021180 0.00028900 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15865263 0.00021907 -0.00020216 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.22831500 -0.00008008 0.00009566 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18799953 -0.00021713 0.00023461 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.25766189 0.00006413 -0.00008118 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23873461 -0.00051486 0.00060881 -0.00000031 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26509583 0.00016942 -0.00021611 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29306652 -0.00032773 0.00040876 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14553531 0.00001371 -0.00001493 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.21519767 0.00006817 -0.00007763 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17488221 0.00022752 -0.00022848 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.24454457 0.00004236 -0.00004173 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22561729 0.00036215 -0.00042342 -0.00000015 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.29527966 0.00005856 -0.00007626 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25197851 0.00002114 -0.00002882 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27994920 0.00005155 -0.00006467 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28761440 0.00023215 -0.00029566 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29121331 0.00010837 -0.00014354 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25011743 -0.00004299 0.00006050 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27946433 0.00011401 -0.00012718 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24282809 0.00020070 -0.00024765 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27217499 0.00002147 -0.00004943 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16944564 0.00023602 -0.00023159 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23910801 0.00060652 -0.00068060 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19879254 0.00030597 -0.00033788 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26845491 0.00083632 -0.00097468 -0.00000082 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24952763 0.00022657 -0.00028713 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27588884 -0.00012946 0.00017558 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15964176 -0.00019942 0.00018845 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22930413 -0.00033954 0.00039688 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18898866 -0.00033701 0.00034930 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25865102 -0.00073017 0.00086990 -0.00000064 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23972374 -0.00009581 0.00010746 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26608496 -0.00019501 0.00026394 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29405566 0.00029759 -0.00038710 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12866959 0.00012001 -0.00008983 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.19833195 0.00044866 -0.00045404 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15801649 -0.00035427 0.00032913 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.22767885 0.00008784 -0.00008438 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20875157 -0.00038666 0.00042684 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.27841394 -0.00042449 0.00050646 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23511279 0.00020837 -0.00023842 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26308348 -0.00009561 0.00010672 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27074868 -0.00042098 0.00052838 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27434759 0.00009098 -0.00010181 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29730308 -0.00076588 0.00097863 -0.00000075 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11555227 0.00008722 -0.00006735 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18521463 0.00008184 -0.00008459 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14489916 0.00039447 -0.00034156 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.21456153 0.00030678 -0.00032623 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19563425 0.00039432 -0.00042866 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.26529661 0.00041543 -0.00049979 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22199546 -0.00003466 0.00003414 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29165783 0.00004236 -0.00006861 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24996616 -0.00008951 0.00010867 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25763136 0.00022397 -0.00027425 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26123027 -0.00001182 0.00000605 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28418576 0.00057106 -0.00071588 -0.00000041 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08556922 0.00009896 -0.00005887 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.15523159 0.00028701 -0.00025821 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11491612 0.00033544 -0.00024046 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.18457848 0.00069103 -0.00066353 -0.00000046 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16565120 0.00024538 -0.00024470 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.23531357 0.00036059 -0.00042778 -0.00000015 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19201242 -0.00007494 0.00007776 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.26167478 -0.00008780 0.00006486 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21998312 -0.00016117 0.00018603 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.28964548 -0.00043588 0.00052374 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22764832 0.00010964 -0.00012753 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.29731068 0.00015076 -0.00018180 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.23124722 -0.00007072 0.00007686 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25420272 0.00042880 -0.00050690 -0.00000022 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27522597 -0.00017053 0.00021329 -0.00000004 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28209416 0.00016705 -0.00020554 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23744583 0.00008001 -0.00009346 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26679272 0.00007316 -0.00008517 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23015649 -0.00005308 0.00005924 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29981885 0.00041247 -0.00056113 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25950338 0.00006763 -0.00008593 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15677404 -0.00000367 -0.00000240 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22643640 0.00055916 -0.00061989 -0.00000035 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18612093 0.00006955 -0.00008160 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25578330 0.00060000 -0.00068269 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23685602 -0.00004392 0.00004999 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26321723 -0.00002167 0.00003707 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29118793 -0.00002558 0.00004411 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29885313 -0.00006766 0.00009182 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14697016 -0.00023863 0.00021540 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21663252 -0.00023299 0.00027625 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17631705 -0.00008351 0.00008218 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24597942 -0.00047354 0.00055446 -0.00000026 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22705214 0.00008024 -0.00008910 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29671450 0.00031926 -0.00035946 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25341335 -0.00007714 0.00010386 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28138405 0.00044607 -0.00057319 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28904925 0.00009841 -0.00012731 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29264816 -0.00004923 0.00004892 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11599798 -0.00023916 0.00017529 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18566035 0.00050219 -0.00049645 -0.00000025 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14534488 -0.00012406 0.00010265 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21500724 0.00016873 -0.00016237 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19607996 0.00025959 -0.00026917 -0.00000007 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26574233 -0.00046020 0.00051061 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22244118 -0.00010463 0.00013300 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29210354 0.00024106 -0.00031576 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25041187 0.00039023 -0.00046593 -0.00000018 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25807708 0.00027781 -0.00033602 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26167598 -0.00023707 0.00026989 -0.00000006 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28463148 0.00001654 -0.00002329 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10288066 0.00012616 -0.00008520 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17254302 -0.00000447 0.00000550 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13222756 0.00012688 -0.00010122 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.20188992 0.00018398 -0.00019451 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18296264 -0.00014482 0.00014102 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25262501 0.00026153 -0.00030262 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20932386 0.00002771 -0.00003499 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27898622 -0.00000774 0.00000363 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23729455 -0.00024732 0.00029191 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24495975 -0.00018726 0.00022324 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24855866 0.00017305 -0.00019184 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27151415 0.00007186 -0.00008877 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29253740 0.00036174 -0.00045101 -0.00000016 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29940560 0.00026420 -0.00035027 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07289762 0.00009978 -0.00004914 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14255998 0.00038099 -0.00031857 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10224451 0.00010196 -0.00006907 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17190688 0.00067769 -0.00062588 -0.00000042 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15297960 -0.00009238 0.00007542 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22264196 -0.00010352 0.00009222 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17934081 0.00001818 -0.00001229 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24900318 -0.00001174 -0.00002042 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20731151 -0.00018783 0.00021068 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27697387 -0.00065215 0.00078577 -0.00000051 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21497671 -0.00013730 0.00015333 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28463908 -0.00013707 0.00017190 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21857562 0.00017738 -0.00019089 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28823798 0.00036254 -0.00041453 -0.00000015 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24153111 0.00004953 -0.00005793 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26255436 0.00030631 -0.00037061 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26942255 0.00018424 -0.00023106 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06022601 -0.00004595 0.00001763 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.12988837 0.00031434 -0.00024618 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08957291 -0.00002103 0.00000972 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.15923527 0.00034415 -0.00029725 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14030799 0.00009215 -0.00007808 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.20997036 -0.00024147 0.00023198 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16666921 -0.00003309 0.00003824 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23633157 0.00006519 -0.00009395 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19463990 0.00008374 -0.00008200 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.26430227 -0.00052919 0.00063648 -0.00000034 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20230511 0.00005578 -0.00005815 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.27196747 -0.00024501 0.00029822 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20590401 -0.00006070 0.00006275 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.27556637 0.00034252 -0.00037622 -0.00000013 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22885950 -0.00000727 0.00001090 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.29852187 0.00022645 -0.00025808 -0.00000006 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24988275 -0.00012227 0.00014454 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25675095 -0.00011248 0.00013711 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29411779 -0.00006029 0.00007661 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25324225 -0.00033211 0.00043325 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28258914 -0.00006689 0.00013762 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.20042486 0.00098315 -0.00109125 -0.00000107 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.27008722 0.00254533 -0.00310186 -0.00000790 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22977175 0.00074457 -0.00087723 -0.00000065 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29943412 0.00198283 -0.00243633 -0.00000483 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28050684 0.00078747 -0.00118850 -0.00000094 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23610495 -0.00110453 0.00132094 -0.00000146 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26545185 -0.00006358 0.00014395 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18328756 -0.00007762 0.00008396 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25294993 -0.00092874 0.00105880 -0.00000098 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21263446 0.00020019 -0.00022741 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28229683 -0.00015467 0.00012510 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26336955 0.00072265 -0.00100330 -0.00000073 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28973076 -0.00052863 0.00074244 -0.00000039 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16615027 -0.00095464 0.00088354 -0.00000084 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.23581264 -0.00024677 0.00032347 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19549717 0.00062828 -0.00071879 -0.00000045 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26515953 0.00011062 -0.00008127 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24623225 0.00151832 -0.00179906 -0.00000273 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.27259347 -0.00090679 0.00128817 -0.00000117 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27436317 0.00013431 -0.00009155 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20017658 -0.00067744 0.00074147 -0.00000050 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26983895 0.00038899 -0.00057436 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22952348 0.00000073 0.00004435 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29918584 -0.00036067 0.00033401 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28025856 0.00029536 -0.00047570 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14735919 0.00016815 -0.00016342 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21702156 0.00014325 -0.00021886 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17670609 0.00041074 -0.00043362 -0.00000018 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24636845 0.00068762 -0.00084651 -0.00000058 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22744117 0.00053104 -0.00077003 -0.00000041 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29710354 0.00018496 -0.00041235 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25380239 -0.00016911 0.00021322 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28177309 -0.00020214 0.00030420 -0.00000006 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28943829 -0.00007282 0.00007121 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29303719 -0.00031183 0.00033074 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13022190 -0.00073591 0.00055568 -0.00000041 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19988426 -0.00031170 0.00035893 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15956880 0.00051661 -0.00053356 -0.00000028 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22923116 0.00012364 -0.00011159 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21030388 0.00114205 -0.00131913 -0.00000151 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27996625 0.00014673 -0.00012217 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23666510 -0.00068256 0.00089008 -0.00000061 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26463579 0.00142965 -0.00169271 -0.00000242 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27230100 -0.00065507 0.00078337 -0.00000051 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27589990 -0.00034119 0.00032326 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29885539 0.00093004 -0.00117555 -0.00000109 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09429353 -0.00019675 0.00009789 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16395589 -0.00004591 0.00003197 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12364042 0.00024518 -0.00021045 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19330279 0.00013968 -0.00014492 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17437551 0.00057819 -0.00064316 -0.00000037 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24403787 0.00012723 -0.00017922 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20073672 -0.00015307 0.00017008 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.27039909 -0.00005126 0.00005906 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22870742 0.00047702 -0.00051787 -0.00000025 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29836979 0.00002795 -0.00002472 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23637262 -0.00024574 0.00026988 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.23997153 -0.00026704 0.00025326 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26292702 0.00006353 -0.00007567 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28395027 0.00027103 -0.00032671 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.29081846 -0.00048379 0.00063163 -0.00000031 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25534436 0.00037680 -0.00043762 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28469126 -0.00033965 0.00040672 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18115778 -0.00031822 0.00031419 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25082014 -0.00030277 0.00032380 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21050467 0.00011425 -0.00010422 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28016704 0.00002098 0.00000025 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26123976 0.00022152 -0.00026673 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28760097 -0.00011344 0.00014226 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12834039 -0.00054194 0.00043212 -0.00000023 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19800276 0.00089158 -0.00091044 -0.00000081 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15768729 -0.00058479 0.00054299 -0.00000032 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22734965 -0.00058064 0.00065568 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20842237 -0.00012733 0.00017120 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27808474 -0.00093662 0.00113651 -0.00000106 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23478359 -0.00018839 0.00022677 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26275428 0.00084528 -0.00104586 -0.00000088 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27041949 -0.00072111 0.00091409 -0.00000066 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27401839 0.00001564 -0.00003449 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29697388 -0.00083875 0.00106232 -0.00000089 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11120310 -0.00093600 0.00063848 -0.00000060 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18086546 -0.00015183 0.00015882 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14054999 0.00087804 -0.00073218 -0.00000064 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21021236 -0.00006897 0.00005346 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19128508 0.00179007 -0.00184485 -0.00000330 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26094744 -0.00002222 0.00002848 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21764629 -0.00059170 0.00064630 -0.00000038 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28730866 -0.00003911 0.00006712 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24561699 0.00182398 -0.00214778 -0.00000392 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25328219 -0.00185150 0.00220753 -0.00000409 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25688110 -0.00023582 0.00020608 -0.00000005 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27983659 0.00141429 -0.00176716 -0.00000250 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07527473 -0.00052625 0.00025318 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14493709 0.00009064 -0.00007074 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10462162 0.00025369 -0.00016245 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17428399 -0.00015330 0.00013855 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15535671 0.00092125 -0.00081466 -0.00000075 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22501907 -0.00020463 0.00022702 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18171792 -0.00029000 0.00027962 -0.00000008 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25138029 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In1.013 0.28138405 0.00039099 -0.00050450 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28904925 0.00027702 -0.00036142 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29264816 -0.00022858 0.00028664 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11599798 -0.00015757 0.00011283 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18566035 -0.00035013 0.00034506 -0.00000012 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14534488 -0.00032408 0.00027825 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21500724 0.00032753 -0.00035176 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19607996 0.00014237 -0.00015233 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26574233 0.00041713 -0.00049331 -0.00000021 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22244118 0.00000087 0.00000117 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29210354 -0.00032353 0.00040560 -0.00000013 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25041187 0.00037530 -0.00046027 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25807708 0.00015091 -0.00018976 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26167598 -0.00028452 0.00034889 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28463148 -0.00029887 0.00037376 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10288066 0.00018068 -0.00011405 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17254302 -0.00001310 0.00001028 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13222756 0.00029647 -0.00023425 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.20188992 -0.00026608 0.00027257 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18296264 -0.00012537 0.00012834 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25262501 -0.00050555 0.00057666 -0.00000029 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20932386 0.00003568 -0.00003840 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27898622 0.00002125 -0.00003869 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23729455 -0.00036866 0.00043255 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24495975 -0.00015745 0.00018992 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24855866 0.00031308 -0.00037138 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27151415 0.00028544 -0.00034468 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29253740 0.00046655 -0.00059641 -0.00000028 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29940560 0.00036759 -0.00046498 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07289762 0.00019008 -0.00008686 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14255998 0.00019348 -0.00015537 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10224451 0.00030206 -0.00018971 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17190688 -0.00010536 0.00008801 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15297960 -0.00011143 0.00009632 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22264196 -0.00067618 0.00073267 -0.00000050 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17934081 0.00001689 -0.00001770 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24900318 0.00024014 -0.00027605 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20731151 -0.00037229 0.00039860 -0.00000015 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27697387 -0.00043022 0.00051767 -0.00000022 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21497671 -0.00015977 0.00017790 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28463908 -0.00052552 0.00062534 -0.00000033 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21857562 0.00023443 -0.00026183 -0.00000006 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28823798 0.00060522 -0.00073249 -0.00000044 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24153111 0.00027730 -0.00031627 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26255436 0.00039549 -0.00048246 -0.00000019 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26942255 0.00039601 -0.00047472 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25324225 0.00081234 -0.00096469 -0.00000078 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28258914 0.00045717 -0.00059606 -0.00000027 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23610495 0.00065463 -0.00076855 -0.00000050 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26545185 0.00036129 -0.00046595 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18328756 -0.00097529 0.00095320 -0.00000093 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25294993 -0.00097584 0.00108982 -0.00000106 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21263446 -0.00025050 0.00023504 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28229683 -0.00030852 0.00037219 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26336955 -0.00037610 0.00050801 -0.00000019 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28973076 -0.00050544 0.00067843 -0.00000034 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27436317 0.00000619 -0.00004976 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20017658 0.00054874 -0.00059461 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26983895 0.00074348 -0.00087361 -0.00000065 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22952348 0.00041463 -0.00049813 -0.00000021 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29918584 -0.00056596 0.00074010 -0.00000042 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28025856 0.00007290 -0.00001048 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14735919 -0.00064474 0.00055358 -0.00000036 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21702156 -0.00076037 0.00079675 -0.00000061 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17670609 0.00014774 -0.00016778 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24636845 0.00028481 -0.00032354 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22744117 -0.00020844 0.00027476 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29710354 -0.00010109 0.00011953 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25380239 -0.00012466 0.00016445 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28177309 0.00078007 -0.00099592 -0.00000078 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28943829 0.00024791 -0.00031662 -0.00000008 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29303719 0.00025424 -0.00030639 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13022190 0.00009894 -0.00006842 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19988426 0.00008919 -0.00008378 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15956880 0.00013011 -0.00009470 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22923116 0.00019297 -0.00023482 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21030388 0.00019905 -0.00022124 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27996625 0.00010189 -0.00013038 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23666510 0.00024894 -0.00028006 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26463579 -0.00004314 0.00006695 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27230100 -0.00019105 0.00024353 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27589990 -0.00059589 0.00072998 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29885539 0.00001777 -0.00003085 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25534436 -0.00081502 0.00100479 -0.00000082 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28469126 0.00065164 -0.00082232 -0.00000054 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18115778 0.00030589 -0.00033811 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25082014 -0.00041838 0.00043141 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21050467 -0.00000099 0.00001472 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28016704 0.00015303 -0.00015263 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26123976 0.00032241 -0.00036505 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28760097 -0.00010621 0.00011127 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12834039 0.00108192 -0.00083193 -0.00000090 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19800276 0.00144872 -0.00147837 -0.00000214 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15768729 0.00072119 -0.00064302 -0.00000046 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22734965 -0.00077414 0.00085412 -0.00000066 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20842237 -0.00027609 0.00030205 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27808474 -0.00153202 0.00186974 -0.00000286 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23478359 0.00057247 -0.00066554 -0.00000038 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26275428 -0.00142042 0.00174201 -0.00000247 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27041949 -0.00087647 0.00110787 -0.00000097 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27401839 0.00025518 -0.00031729 -0.00000008 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29697388 0.00054144 -0.00066182 -0.00000036 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11120310 -0.00062478 0.00041018 -0.00000026 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18086546 -0.00003736 0.00004865 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14054999 -0.00003188 0.00004182 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21021236 0.00003476 -0.00004404 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19128508 -0.00009138 0.00010336 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26094744 0.00016491 -0.00021252 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21764629 -0.00043068 0.00046055 -0.00000020 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28730866 -0.00005594 0.00007941 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24561699 0.00041706 -0.00047390 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25328219 0.00034821 -0.00042199 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25688110 -0.00048548 0.00057866 -0.00000028 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27983659 0.00006523 -0.00004842 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07527473 -0.00017274 0.00007290 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14493709 0.00024178 -0.00019691 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10462162 0.00024431 -0.00015229 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17428399 -0.00012407 0.00011508 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15535671 -0.00021236 0.00020518 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22501907 -0.00024829 0.00027372 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18171792 -0.00017921 0.00016086 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25138029 0.00014957 -0.00017819 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20968862 -0.00022496 0.00027437 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27935098 -0.00027940 0.00033395 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21735382 0.00012691 -0.00013081 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28701619 -0.00036593 0.00044327 -0.00000016 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22095273 0.00038071 -0.00044219 -0.00000017 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29061509 0.00021167 -0.00025865 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24390822 0.00034722 -0.00038604 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26493147 -0.00074756 0.00090293 -0.00000068 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27179966 -0.00018077 0.00018662 -0.00000003 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9903 1.9900 1.9891 1.9890 1.9875 1.9873 1 FE1 1s 0.0231 0.4148 0.0046 0.0209 0.0064 0.0903 0.0099 0.0339 -0.0078 0.0576 2 FE1 1s 0.0406 0.7282 0.0075 0.0355 0.0114 0.1685 0.0173 0.0610 -0.0140 0.1068 3 FE1 1s 0.0251 0.4878 0.0077 0.0432 0.0112 0.1381 0.0201 0.0614 -0.0155 0.1023 4 FE1 1s 0.0123 0.0267 -0.0170 0.0382 -0.0268 -0.0258 -0.0353 -0.0391 0.0092 0.0869 5 FE1 1s 0.0000 0.0066 0.1291 -0.0974 0.0855 -0.1287 0.0879 0.0683 -0.0387 -0.2193 6 FE1 1s 0.0069 -0.0084 0.0023 0.0138 0.0260 0.0305 0.0001 -0.0224 -0.0346 0.0596 7 FE1 2px -0.0001 0.0000 -0.0006 0.0014 0.0649 -0.0051 0.0264 -0.0159 0.0476 -0.0208 8 FE1 2px -0.0004 0.0001 -0.0041 0.0095 0.4260 -0.0338 0.1740 -0.1050 0.3168 -0.1383 9 FE1 2px -0.0008 -0.0003 -0.0059 0.0070 0.2212 -0.0172 0.0856 -0.0515 0.1874 -0.0729 10 FE1 2px 0.0107 -0.0005 0.0505 -0.0005 0.0255 -0.0022 -0.0001 -0.0036 0.0094 0.0085 11 FE1 2px -0.0111 0.0049 -0.0505 -0.0148 0.1234 -0.0108 0.0714 -0.0370 -0.1483 -0.0081 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0972 -0.0019 -0.0099 0.0008 0.0058 -0.0043 0.0422 13 FE1 2pz -0.0042 0.0059 0.0008 -0.6420 -0.0130 -0.0657 0.0051 0.0389 -0.0286 0.2827 14 FE1 2pz -0.0024 -0.0026 0.0011 -0.3410 -0.0060 -0.0125 0.0034 0.0277 -0.0203 0.1873 15 FE1 2pz -0.0120 0.0321 0.0055 -0.1010 0.0028 -0.1197 0.0261 0.0096 0.0280 -0.2518 16 FE1 2pz -0.0056 0.0324 -0.0249 -0.0504 -0.0584 -0.0864 -0.0290 -0.0174 0.0746 -0.1531 17 FE1 3d0 0.0118 -0.0056 0.0166 -0.0015 0.0033 -0.0483 0.0200 0.0295 0.0062 -0.0080 18 FE1 3d0 0.0062 0.0015 0.0072 0.0009 0.0039 -0.0155 0.0077 0.0095 -0.0020 0.0062 19 FE1 3d0 0.0147 -0.0126 -0.0309 0.0342 -0.0548 0.0676 -0.0697 -0.0554 0.0386 0.1272 20 FE1 3d1+ -0.0010 0.0005 -0.0015 -0.0016 0.0114 0.0031 0.0171 -0.0122 -0.0336 -0.0030 21 FE1 3d1+ -0.0013 0.0004 -0.0043 -0.0023 0.0264 0.0002 0.0220 -0.0134 -0.0432 -0.0018 22 FE1 3d1+ -0.0179 -0.0008 -0.0879 -0.0028 0.1470 0.0054 0.0815 -0.0283 -0.1812 0.0229 23 FE1 3d2+ 0.0019 -0.0002 0.0071 0.0006 -0.0128 -0.0010 -0.0111 0.0057 0.0286 0.0013 24 FE1 3d2+ 0.0020 -0.0002 0.0098 0.0007 -0.0227 -0.0006 -0.0147 0.0075 0.0353 -0.0011 25 FE1 3d2+ -0.0169 -0.0028 -0.0903 0.0105 -0.0143 0.0144 -0.0057 0.0151 0.0063 0.0133 26 FE1 4f0 -0.0001 -0.0001 0.0000 -0.0023 0.0001 -0.0003 0.0000 -0.0002 -0.0010 0.0014 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0016 0.0010 -0.0016 0.0009 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0001 -0.0002 0.0001 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0002 -0.0001 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4151 -0.0269 -0.0776 -0.0164 0.0027 0.0270 0.0289 0.0643 0.0061 -0.0430 31 FE2 1s 0.7396 -0.0479 -0.1358 -0.0325 0.0051 0.0519 0.0555 0.1219 0.0132 -0.0877 32 FE2 1s 0.4694 -0.0328 -0.0872 -0.0179 0.0036 0.0386 0.0492 0.1059 0.0078 -0.0522 33 FE2 1s 0.0323 0.0090 0.0002 0.0126 0.0107 -0.1037 -0.0132 -0.0540 -0.0198 -0.0028 34 FE2 1s -0.0100 -0.0084 -0.1274 0.0753 -0.0970 0.1242 -0.0927 -0.0707 0.0586 0.1715 35 FE2 1s -0.0024 0.0116 -0.0058 -0.0223 -0.0189 -0.0355 -0.0058 0.0015 0.0271 -0.0663 36 FE2 2px 0.0012 -0.0001 0.0099 0.0003 0.0197 -0.0048 -0.0693 0.0324 -0.0520 -0.0312 37 FE2 2px 0.0073 -0.0007 0.0634 0.0016 0.1296 -0.0320 -0.4591 0.2151 -0.3468 -0.2081 38 FE2 2px -0.0009 0.0000 0.0114 0.0010 0.0658 -0.0164 -0.2402 0.1141 -0.1717 -0.1057 39 FE2 2px 0.0010 -0.0001 0.0155 -0.0017 0.0485 -0.0059 -0.0110 0.0056 -0.0300 0.0099 40 FE2 2px 0.0475 -0.0043 0.2315 0.0008 -0.0119 -0.0044 -0.0242 -0.0069 0.0501 0.0149 41 FE2 2pz -0.0003 0.0006 0.0032 0.0091 -0.0023 -0.0457 0.0370 0.0697 -0.0052 0.0164 42 FE2 2pz -0.0013 0.0036 0.0211 0.0594 -0.0149 -0.3016 0.2452 0.4612 -0.0347 0.1097 43 FE2 2pz 0.0025 0.0014 0.0090 0.0350 -0.0071 -0.1553 0.1178 0.2211 -0.0212 0.0716 44 FE2 2pz -0.0288 0.0178 0.0077 -0.0199 0.0002 -0.1100 0.0748 0.1148 0.0183 -0.1658 45 FE2 2pz -0.0205 0.0072 -0.0127 -0.0032 -0.0215 -0.0170 0.0247 0.0645 0.0284 -0.0564 46 FE2 3d0 0.0024 0.0021 0.0014 0.0062 0.0003 -0.0019 -0.0016 -0.0041 -0.0010 0.0078 47 FE2 3d0 0.0019 0.0029 -0.0018 0.0027 -0.0016 -0.0089 -0.0031 -0.0071 0.0022 -0.0095 48 FE2 3d0 -0.0124 0.0198 0.0503 -0.0481 0.0215 -0.0795 0.0424 0.0294 0.0025 -0.1456 49 FE2 3d1+ -0.0258 0.0026 -0.1236 -0.0004 0.0066 -0.0004 -0.0166 0.0161 -0.0075 -0.0076 50 FE2 3d1+ -0.0237 0.0024 -0.1144 -0.0008 0.0053 0.0002 -0.0089 0.0109 -0.0079 -0.0068 51 FE2 3d1+ -0.0455 0.0033 -0.2187 -0.0019 0.0493 0.0031 0.0413 0.0035 -0.0888 -0.0097 52 FE2 3d2+ -0.0173 0.0016 -0.0837 -0.0004 0.0012 0.0003 -0.0094 0.0104 -0.0106 -0.0060 53 FE2 3d2+ -0.0160 0.0015 -0.0760 -0.0004 0.0035 0.0005 -0.0025 0.0073 -0.0117 -0.0050 54 FE2 3d2+ -0.0080 0.0025 -0.0484 0.0009 -0.0711 -0.0008 -0.0482 0.0109 0.0751 -0.0131 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0000 0.0006 -0.0003 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0003 -0.0003 0.0001 0.0003 0.0006 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0005 0.0002 -0.0009 -0.0005 0.0004 0.0004 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0006 0.0000 0.0001 0.0000 0.0001 59 H1 1s 0.0046 -0.0001 0.0136 0.0052 0.0224 -0.0420 -0.0463 -0.0067 0.0469 0.0525 60 H1 1s 0.0173 -0.0003 0.0779 -0.0141 0.0456 -0.0084 0.0117 -0.0326 -0.0333 0.0034 61 H23 1s -0.0043 0.0014 -0.0169 0.0087 -0.0315 -0.0732 0.0128 -0.0722 -0.0592 0.0110 62 H23 1s -0.0129 0.0041 -0.0770 -0.0220 -0.0487 -0.0144 -0.0368 -0.0205 0.0406 -0.0415 63 O1 1s 0.0001 -0.0176 0.0789 -0.0618 -0.1394 0.2049 0.2054 -0.0160 -0.1435 -0.1851 64 O1 1s 0.0092 0.0190 -0.0429 0.0696 0.2063 -0.2435 -0.2285 0.0101 0.1351 0.2256 65 O1 2px 0.0088 -0.0090 0.0676 -0.0193 -0.0152 0.0104 -0.0011 -0.0218 0.0294 0.0256 66 O1 2px -0.0004 -0.0081 0.0296 -0.0114 -0.0389 0.0195 0.0040 -0.0054 0.0337 0.0165 67 O1 2px -0.0165 0.0010 -0.0793 0.0138 -0.0622 -0.0052 -0.0273 0.0279 0.0630 0.0092 68 O1 2pz 0.0223 0.0075 0.1242 0.0108 0.0226 -0.0068 0.0379 -0.0389 0.0438 0.0158 69 O1 2pz 0.0137 0.0064 0.0762 0.0070 0.0302 -0.0075 0.0403 -0.0351 0.0187 0.0092 70 O1 2pz 0.0474 -0.0246 0.1121 0.0688 -0.1053 0.1025 -0.1125 -0.0549 0.1195 0.1964 71 O1 3d0 -0.0001 0.0001 -0.0008 -0.0008 -0.0004 0.0019 0.0016 0.0001 -0.0028 -0.0028 72 O1 3d1+ 0.0012 -0.0006 0.0026 0.0001 -0.0017 0.0000 -0.0026 0.0013 0.0010 0.0028 73 O1 3d2+ 0.0007 0.0005 0.0002 0.0026 0.0053 -0.0080 -0.0073 0.0003 0.0059 0.0074 74 O23 1s -0.0401 -0.0312 -0.0466 -0.1196 0.1807 0.3461 -0.1111 0.2539 0.2009 -0.0850 75 O23 1s 0.0379 0.0366 0.0044 0.1390 -0.2591 -0.4069 0.1160 -0.2885 -0.1987 0.0889 76 O23 2px 0.0134 0.0068 0.0252 0.0192 0.0333 -0.0100 -0.0113 0.0286 0.0091 0.0091 77 O23 2px 0.0077 0.0070 -0.0070 0.0136 0.0076 -0.0153 -0.0146 0.0149 0.0143 -0.0031 78 O23 2px -0.0389 0.0016 -0.2109 0.0018 -0.1377 0.0170 -0.0748 0.0470 0.1350 -0.0338 79 O23 2py 0.0270 0.0112 0.0530 0.0344 -0.0365 -0.0114 0.0368 0.0203 0.0265 0.0118 80 O23 2py 0.0218 0.0131 0.0222 0.0187 -0.0460 -0.0291 0.0257 -0.0006 0.0237 -0.0135 81 O23 2py 0.0040 -0.0015 0.0240 -0.0175 0.0364 0.0128 0.0193 -0.0068 -0.0264 -0.0182 82 O23 2pz -0.0396 0.0232 -0.0895 0.0212 -0.0255 -0.0132 -0.0539 -0.0095 -0.0351 -0.0332 83 O23 2pz -0.0267 0.0177 -0.0465 0.0168 -0.0353 -0.0135 -0.0556 -0.0021 -0.0065 -0.0311 84 O23 2pz -0.0032 -0.0478 -0.2508 0.1389 0.0524 0.2327 -0.0549 -0.1457 -0.1632 0.4169 85 O23 3d2- 0.0008 0.0009 -0.0009 0.0045 -0.0050 -0.0118 0.0033 -0.0081 -0.0076 0.0026 86 O23 3d1- -0.0005 0.0010 0.0035 -0.0002 -0.0020 -0.0002 -0.0029 0.0010 0.0025 -0.0047 87 O23 3d0 0.0005 0.0001 0.0006 -0.0014 0.0007 0.0037 -0.0006 0.0026 0.0034 -0.0005 88 O23 3d1+ -0.0006 0.0005 0.0006 0.0002 0.0002 -0.0001 0.0001 -0.0002 0.0002 -0.0021 89 O23 3d2+ -0.0004 -0.0006 0.0006 -0.0025 0.0048 0.0067 -0.0025 0.0049 0.0039 -0.0015 90 N12 1s 0.0007 0.0168 -0.0034 -0.0379 0.0405 -0.0495 0.0176 -0.0327 -0.0370 -0.0734 91 N12 2px -0.0013 -0.0363 0.0068 0.0889 -0.0979 0.1178 -0.0433 0.0764 0.0916 0.1766 92 N12 2px 0.0056 -0.0360 0.0281 0.0906 -0.1870 0.1171 -0.0920 0.0828 0.1840 0.1658 93 N12 2py -0.0028 -0.0631 0.0097 0.1548 -0.1760 0.2046 -0.0784 0.1345 0.1633 0.3054 94 N12 2py -0.0029 -0.0601 -0.0190 0.1474 -0.1740 0.1974 -0.0872 0.1127 0.1600 0.2984 95 N12 2pz -0.0020 -0.0511 0.0081 0.1244 -0.1440 0.1648 -0.0635 0.1098 0.1340 0.2462 96 N12 2pz -0.0006 -0.0649 0.0286 0.1598 -0.1523 0.2034 -0.0635 0.1341 0.1400 0.3122 97 N3 1s 0.0012 0.0079 0.0019 -0.0145 -0.0499 -0.0229 -0.0281 0.0024 0.0594 -0.0432 98 N3 2px 0.0028 0.0197 0.0040 -0.0396 -0.1325 -0.0624 -0.0743 0.0069 0.1596 -0.1187 99 N3 2px -0.0001 0.0122 0.0057 -0.0240 -0.1514 -0.0447 -0.0770 0.0314 0.1798 -0.0989 100 N3 2pz -0.0050 -0.0371 -0.0074 0.0732 0.2664 0.1168 0.1491 -0.0168 -0.3204 0.2271 101 N3 2pz -0.0108 -0.0477 -0.0257 0.0944 0.3299 0.1459 0.1873 -0.0150 -0.3981 0.2809 102 N45 1s 0.0267 -0.0019 0.0641 0.0006 0.0043 0.0073 -0.0299 -0.0532 0.0007 0.0325 103 N45 2px -0.0619 0.0050 -0.1596 -0.0021 -0.0110 -0.0196 0.0702 0.1284 -0.0025 -0.0837 104 N45 2px -0.0851 0.0089 -0.2783 -0.0076 0.0033 -0.0220 0.0909 0.1121 -0.0421 -0.0955 105 N45 2py -0.1090 0.0088 -0.2857 -0.0036 -0.0200 -0.0337 0.1236 0.2217 -0.0040 -0.1455 106 N45 2py -0.0941 0.0121 -0.2418 -0.0121 -0.0298 -0.0424 0.0919 0.1811 0.0143 -0.1449 107 N45 2pz 0.0891 -0.0073 0.2357 0.0029 0.0167 0.0264 -0.0996 -0.1781 0.0037 0.1176 108 N45 2pz 0.1020 -0.0063 0.2744 -0.0002 0.0109 0.0377 -0.1217 -0.2181 0.0142 0.1316 109 N6 1s -0.0087 0.0012 -0.0761 0.0000 -0.0036 0.0056 -0.0093 -0.0216 -0.0093 0.0075 110 N6 2px -0.0480 0.0058 -0.3793 0.0003 -0.0199 0.0287 -0.0467 -0.1015 -0.0465 0.0369 111 N6 2px -0.0603 0.0046 -0.4280 0.0059 -0.0308 0.0354 -0.0382 -0.0803 -0.0444 0.0360 112 N6 2pz -0.0348 0.0042 -0.2708 0.0001 -0.0148 0.0197 -0.0315 -0.0697 -0.0326 0.0247 113 N6 2pz -0.0387 0.0052 -0.3001 -0.0016 -0.0022 0.0249 -0.0300 -0.0865 -0.0520 0.0294 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9807 1.9748 1.9725 1.9722 1.9705 1.9679 1.0236 1.0154 1 FE1 1s -0.0283 0.0060 0.0057 -0.0012 -0.0510 -0.0034 -0.0011 -0.0244 0.0017 -0.0006 2 FE1 1s -0.0530 0.0052 0.0103 -0.0020 -0.1042 -0.0061 -0.0024 -0.0473 0.0037 -0.0015 3 FE1 1s -0.0485 0.0345 0.0018 -0.0037 -0.0762 -0.0088 -0.0010 -0.0562 0.0039 -0.0007 4 FE1 1s -0.0568 -0.0325 0.0611 0.0091 0.0943 0.0387 0.0018 0.1734 -0.0145 -0.0065 5 FE1 1s 0.1781 0.0777 -0.0154 -0.0794 -0.1855 -0.1095 0.0184 -0.3713 0.0139 0.0495 6 FE1 1s -0.0102 -0.0437 0.0007 0.0006 0.0003 -0.0065 0.0012 0.0182 -0.0033 0.0064 7 FE1 2px -0.0657 0.0001 -0.0002 0.0009 -0.0004 -0.0082 0.0146 0.0011 -0.0006 0.0003 8 FE1 2px -0.4368 0.0008 -0.0009 0.0060 -0.0028 -0.0563 0.1006 0.0076 -0.0044 0.0025 9 FE1 2px -0.2412 0.0010 -0.0010 0.0025 -0.0017 -0.0188 0.0476 0.0020 0.0025 -0.0045 10 FE1 2px 0.0166 -0.0008 -0.0077 0.0312 0.0050 0.0315 -0.0645 -0.0035 0.0258 0.0133 11 FE1 2px 0.0830 -0.0013 -0.0052 0.0293 -0.0011 -0.0116 -0.0043 0.0035 -0.0203 0.0157 12 FE1 2pz -0.0211 0.0134 0.0002 0.0001 0.0162 0.0004 0.0004 0.0031 0.0004 -0.0002 13 FE1 2pz -0.1409 0.0902 0.0016 0.0007 0.1118 0.0027 0.0028 0.0214 0.0028 -0.0015 14 FE1 2pz -0.0919 0.0527 0.0018 0.0008 0.0601 0.0025 0.0010 0.0219 0.0002 0.0002 15 FE1 2pz 0.1228 0.0474 -0.0206 -0.0051 -0.0457 -0.0275 0.0007 -0.1573 0.0038 0.0014 16 FE1 2pz 0.0322 -0.0069 0.0004 0.0132 0.0228 0.0221 -0.0057 0.0220 0.0026 -0.0174 17 FE1 3d0 0.0122 -0.0315 0.8047 0.0049 -0.0306 0.0087 0.0114 0.1848 0.0291 -0.0076 18 FE1 3d0 0.0025 -0.0224 0.3180 0.0019 -0.0114 0.0036 0.0054 0.0802 0.0061 0.0007 19 FE1 3d0 -0.1006 -0.1278 0.0492 0.0185 0.0172 0.0388 -0.0076 0.1442 0.0036 -0.0168 20 FE1 3d1+ 0.0075 0.0023 -0.0613 0.0146 0.0016 -0.0280 0.0516 -0.0131 0.5991 -0.1648 21 FE1 3d1+ 0.0161 0.0003 -0.0259 0.0059 0.0004 -0.0253 0.0273 -0.0036 0.1922 -0.0506 22 FE1 3d1+ 0.0818 0.0127 0.0054 0.0017 -0.0027 -0.0154 0.0372 -0.0059 -0.0631 0.0276 23 FE1 3d2+ -0.0051 -0.0008 0.0061 0.0244 0.0011 -0.0035 -0.0492 -0.0022 0.1532 0.6052 24 FE1 3d2+ -0.0111 -0.0008 0.0040 0.0191 0.0002 -0.0052 -0.0293 -0.0007 0.0525 0.1839 25 FE1 3d2+ -0.0289 0.0098 0.0003 0.0156 0.0014 0.0463 -0.0181 -0.0128 0.0034 -0.0423 26 FE1 4f0 0.0000 0.0007 -0.0010 0.0001 0.0006 0.0001 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ 0.0027 0.0000 0.0000 -0.0012 0.0000 0.0001 -0.0013 0.0000 -0.0001 -0.0003 28 FE1 4f2+ -0.0005 -0.0001 0.0000 -0.0009 -0.0001 0.0009 0.0020 0.0000 -0.0002 0.0004 29 FE1 4f3+ -0.0002 0.0004 -0.0002 0.0001 0.0008 0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s 0.0153 0.0695 -0.0212 -0.0013 -0.0325 0.0015 -0.0023 0.0575 -0.0006 -0.0008 31 FE2 1s 0.0322 0.1341 -0.0452 -0.0015 -0.0693 0.0040 -0.0050 0.1215 -0.0010 -0.0018 32 FE2 1s 0.0179 0.1275 -0.0244 0.0014 -0.0437 0.0044 -0.0041 0.0963 -0.0026 -0.0010 33 FE2 1s 0.0177 -0.0242 0.0582 -0.0299 0.0662 -0.0410 0.0169 -0.3549 0.0140 0.0078 34 FE2 1s -0.1632 -0.0795 -0.0157 0.0881 0.1392 0.1122 -0.0255 0.4264 -0.0106 -0.0512 35 FE2 1s 0.0182 0.0083 -0.0021 -0.0015 0.0027 0.0075 0.0000 -0.0224 0.0009 -0.0052 36 FE2 2px -0.0452 0.0015 0.0010 0.0274 0.0001 0.0109 -0.0016 -0.0019 0.0006 0.0009 37 FE2 2px -0.3014 0.0103 0.0067 0.1889 0.0010 0.0755 -0.0110 -0.0134 0.0046 0.0066 38 FE2 2px -0.1535 0.0056 0.0034 0.0818 0.0004 0.0370 -0.0026 -0.0043 -0.0038 -0.0068 39 FE2 2px 0.0336 0.0016 0.0004 -0.1373 -0.0035 -0.0678 0.0443 0.0063 -0.0245 0.0062 40 FE2 2px 0.0089 -0.0094 -0.0030 -0.0724 0.0005 -0.0673 -0.0155 0.0030 0.0246 0.0371 41 FE2 2pz -0.0096 -0.0599 -0.0140 0.0008 -0.0128 0.0013 -0.0009 0.0128 0.0001 0.0000 42 FE2 2pz -0.0640 -0.4031 -0.0952 0.0054 -0.0885 0.0089 -0.0064 0.0893 0.0006 -0.0003 43 FE2 2pz -0.0389 -0.2277 -0.0411 0.0025 -0.0341 0.0048 -0.0026 0.0463 -0.0013 0.0009 44 FE2 2pz 0.0796 0.2610 0.0285 -0.0058 0.0323 -0.0315 0.0062 -0.1959 0.0067 -0.0037 45 FE2 2pz 0.0077 0.1309 -0.0025 0.0056 0.0221 0.0240 -0.0009 0.0269 -0.0023 -0.0100 46 FE2 3d0 -0.0024 -0.0033 0.0272 0.0032 0.0410 0.0063 -0.0002 0.0578 0.1916 -0.1031 47 FE2 3d0 0.0037 -0.0043 0.0106 0.0018 0.0238 0.0033 0.0008 0.0188 0.0516 -0.0280 48 FE2 3d0 0.0929 0.0844 0.0076 0.0004 -0.0136 -0.0538 -0.0026 -0.0383 0.0063 0.0190 49 FE2 3d1+ -0.0057 0.0027 -0.0001 -0.0789 -0.0004 -0.0107 -0.0031 0.0116 0.5449 0.3256 50 FE2 3d1+ -0.0044 0.0014 0.0013 -0.0332 -0.0007 0.0090 0.0021 0.0055 0.1228 0.0617 51 FE2 3d1+ 0.0155 0.0185 0.0063 0.0191 -0.0033 0.0469 0.0254 -0.0143 -0.0601 -0.0406 52 FE2 3d2+ -0.0038 0.0025 -0.0017 -0.0214 -0.0013 -0.0853 0.0092 0.0136 -0.2845 0.5467 53 FE2 3d2+ -0.0016 0.0034 0.0002 0.0011 -0.0001 -0.0473 0.0057 0.0077 -0.0758 0.1183 54 FE2 3d2+ -0.0486 -0.0211 0.0002 -0.0217 0.0025 -0.0164 0.0025 0.0198 0.0094 -0.0497 55 FE2 4f0 -0.0003 -0.0011 0.0007 0.0004 0.0002 0.0004 0.0000 0.0024 -0.0003 0.0000 56 FE2 4f1+ 0.0005 -0.0007 -0.0001 -0.0012 0.0000 0.0000 -0.0016 0.0001 -0.0005 -0.0004 57 FE2 4f2+ 0.0005 -0.0003 0.0000 -0.0010 0.0001 -0.0028 -0.0007 0.0003 0.0003 -0.0010 58 FE2 4f3+ 0.0000 0.0008 0.0002 -0.0001 -0.0001 -0.0002 0.0001 -0.0021 0.0000 0.0000 59 H1 1s 0.0448 0.0198 0.0004 0.1076 -0.1295 0.0415 0.1486 0.0278 0.0002 0.0213 60 H1 1s 0.0499 -0.0277 -0.0021 0.0226 -0.0545 -0.0034 0.0592 0.0223 -0.0049 0.0429 61 H23 1s -0.0676 0.0422 0.0055 -0.0974 -0.2466 -0.0336 -0.1612 0.0771 0.0076 -0.0257 62 H23 1s -0.0316 -0.0494 0.0022 -0.0184 -0.1047 0.0065 -0.0662 0.0374 0.0074 -0.0439 63 O1 1s -0.1320 -0.0885 0.0104 -0.0018 -0.0003 0.0251 0.0461 0.0038 -0.0042 0.0501 64 O1 1s 0.1847 0.1029 -0.0353 -0.0060 0.0113 -0.0795 -0.0975 -0.0058 0.0141 -0.0752 65 O1 2px 0.0348 0.0028 -0.0133 0.2215 -0.2709 0.0878 0.3152 0.0588 0.0044 0.0586 66 O1 2px 0.0020 0.0150 0.0070 0.1950 -0.2152 0.0845 0.2647 0.0519 -0.0007 0.0616 67 O1 2px -0.0442 0.0276 0.0266 0.0625 -0.0167 0.0391 0.0517 -0.0037 -0.0047 -0.0040 68 O1 2pz 0.0330 0.0176 -0.0444 0.2602 0.1024 0.2702 -0.2794 0.2498 0.0254 0.0319 69 O1 2pz 0.0337 0.0152 -0.0332 0.2143 0.0853 0.2289 -0.2265 0.1965 0.0241 0.0198 70 O1 2pz -0.1505 -0.1384 0.0018 0.0061 0.0643 0.0387 -0.0605 0.1932 0.0395 -0.0088 71 O1 3d0 -0.0023 -0.0012 -0.0012 -0.0071 0.0054 -0.0050 -0.0062 -0.0033 0.0001 -0.0005 72 O1 3d1+ -0.0016 -0.0014 0.0010 -0.0026 0.0014 -0.0016 -0.0021 -0.0013 0.0024 -0.0002 73 O1 3d2+ 0.0059 0.0032 0.0013 0.0072 -0.0078 0.0013 0.0094 0.0016 -0.0001 0.0022 74 O23 1s 0.2321 -0.1863 0.0082 -0.0014 0.0037 -0.0231 -0.0464 0.0122 0.0077 -0.0517 75 O23 1s -0.3029 0.2139 -0.0476 0.0107 0.0154 0.0731 0.0950 -0.0266 -0.0219 0.0799 76 O23 2px 0.0264 -0.0019 0.0068 -0.2865 0.2457 0.6043 0.3288 -0.1067 -0.0230 0.0970 77 O23 2px 0.0050 -0.0125 -0.0076 -0.2237 0.1949 0.5122 0.2792 -0.0890 -0.0212 0.0899 78 O23 2px -0.1013 -0.0204 -0.0117 0.0010 0.0114 0.1763 0.0630 -0.0246 -0.0014 -0.0640 79 O23 2py 0.0289 -0.0063 0.0164 0.3982 0.4535 -0.2673 0.2072 -0.1249 0.0023 0.0211 80 O23 2py 0.0181 -0.0224 -0.0084 0.3328 0.3590 -0.2147 0.1717 -0.1140 -0.0089 0.0291 81 O23 2py 0.0447 -0.0256 -0.0346 0.0633 0.0248 -0.0488 0.0269 -0.0087 -0.0147 0.0363 82 O23 2pz 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-0.0132 0.0474 0.0184 -0.0278 94 N12 2py -0.2694 0.0660 0.0247 0.0060 0.0402 0.0457 -0.0221 0.0664 0.0349 -0.0485 95 N12 2pz -0.2202 0.0790 0.0244 -0.0034 0.0241 0.0227 -0.0115 0.0398 0.0201 -0.0191 96 N12 2pz -0.2564 0.1134 -0.0035 -0.0056 0.0482 0.0287 -0.0156 0.0558 0.0367 -0.0338 97 N3 1s -0.0121 -0.0131 -0.0013 -0.0025 -0.0036 0.0072 -0.0038 -0.0070 0.0052 -0.0054 98 N3 2px -0.0322 -0.0352 0.0063 -0.0066 -0.0107 0.0199 -0.0095 -0.0167 0.0097 -0.0150 99 N3 2px -0.0575 -0.0081 -0.0055 -0.0084 -0.0129 0.0199 -0.0093 -0.0317 0.0302 -0.0352 100 N3 2pz 0.0718 0.0658 0.0056 0.0126 0.0197 -0.0378 0.0194 0.0378 -0.0336 0.0383 101 N3 2pz 0.0860 0.0916 -0.0042 0.0170 0.0314 -0.0504 0.0269 0.0472 -0.0613 0.0650 102 N45 1s -0.0046 -0.0844 -0.0032 -0.0158 0.0032 -0.0147 -0.0016 0.0151 0.0053 0.0101 103 N45 2px 0.0113 0.2093 0.0095 0.0379 -0.0062 0.0302 0.0064 -0.0383 -0.0193 -0.0277 104 N45 2px 0.0154 0.1899 0.0147 0.0937 -0.0068 0.0815 0.0025 -0.0487 -0.0366 -0.0485 105 N45 2py 0.0184 0.3618 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No. 1.0022 0.9888 0.9806 0.0252 0.0217 0.0212 0.0191 0.0180 0.0171 0.0128 1 FE1 1s -0.0020 0.0001 -0.0008 0.0177 0.1123 -0.0192 0.0014 0.0019 -0.0438 0.0547 2 FE1 1s -0.0032 0.0007 -0.0025 0.0469 0.2987 -0.0517 0.0028 0.0039 -0.1071 0.1712 3 FE1 1s -0.0107 -0.0019 0.0022 0.0219 0.0925 -0.0139 0.0052 0.0059 -0.0753 -0.0379 4 FE1 1s 0.0365 0.0045 -0.0140 -0.1525 -0.6605 0.1434 -0.0234 -0.0155 0.4176 -0.2290 5 FE1 1s 0.0272 0.0104 0.0383 1.0006 0.9633 -0.2415 0.0034 -0.0658 -0.4832 -0.2697 6 FE1 1s 0.0068 -0.0030 0.0040 0.0097 0.0311 -0.0123 -0.0025 -0.0092 -0.0068 -0.0092 7 FE1 2px 0.0002 -0.0009 0.0013 -0.0004 -0.0012 -0.0084 -0.0076 -0.0171 -0.0021 -0.0012 8 FE1 2px 0.0017 -0.0068 0.0093 -0.0033 -0.0098 -0.0681 -0.0631 -0.1412 -0.0182 -0.0106 9 FE1 2px 0.0009 0.0015 -0.0019 0.0025 0.0023 0.0227 0.0035 0.0329 0.0073 0.0058 10 FE1 2px -0.0042 0.0373 -0.0061 -0.0097 0.0005 0.0188 0.1859 0.3749 0.0410 0.0219 11 FE1 2px -0.0034 -0.0308 0.0170 -0.0124 -0.0092 -0.0580 -0.0114 -0.0090 -0.0072 -0.0055 12 FE1 2pz -0.0003 0.0001 -0.0002 0.0048 -0.0130 0.0016 0.0002 -0.0004 0.0057 -0.0080 13 FE1 2pz -0.0019 0.0011 -0.0016 0.0383 -0.1073 0.0132 0.0015 -0.0030 0.0476 -0.0683 14 FE1 2pz 0.0016 0.0007 -0.0006 -0.0167 -0.0024 0.0018 -0.0013 0.0002 -0.0025 0.0355 15 FE1 2pz -0.0435 -0.0092 0.0200 0.0924 0.2066 -0.0613 0.0137 0.0111 -0.1846 0.0161 16 FE1 2pz -0.0194 0.0027 -0.0086 -0.1722 -0.1674 0.0404 0.0033 0.0181 0.0957 0.0974 17 FE1 3d0 0.0644 0.0260 -0.0595 -0.1585 0.0446 0.0206 0.0281 0.0422 -0.4119 -0.4093 18 FE1 3d0 0.0341 0.0086 -0.0212 0.1242 -0.0419 -0.0188 -0.0387 -0.0545 0.5552 0.6516 19 FE1 3d0 0.0134 0.0118 -0.0243 -0.1787 -0.1197 0.0468 -0.0054 0.0151 0.2180 0.1585 20 FE1 3d1+ -0.0006 0.1662 -0.6010 0.0074 0.0017 0.0624 -0.0456 0.0193 0.0285 0.0321 21 FE1 3d1+ 0.0006 0.0461 -0.1893 -0.0101 0.0015 -0.0264 0.0662 -0.0057 -0.0379 -0.0535 22 FE1 3d1+ 0.0016 -0.0857 0.0342 0.0254 0.0044 0.0072 -0.1061 -0.1846 -0.0190 -0.0101 23 FE1 3d2+ -0.0004 -0.6066 -0.1541 0.0030 0.0105 0.0804 -0.0188 -0.0319 -0.0046 -0.0052 24 FE1 3d2+ -0.0002 -0.1768 -0.0483 -0.0032 -0.0081 -0.0601 -0.0066 0.0100 0.0057 0.0114 25 FE1 3d2+ -0.0014 -0.0042 -0.0371 0.0177 0.0036 0.0307 0.0355 0.0552 -0.0068 -0.0295 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0071 0.0071 -0.0005 -0.0005 -0.0002 -0.0024 0.0061 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 0.0002 0.0025 -0.0022 -0.0059 -0.0005 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0001 0.0002 0.0006 0.0049 -0.0004 0.0013 0.0002 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 -0.0002 0.0002 -0.0001 -0.0001 0.0009 -0.0019 30 FE2 1s 0.0022 -0.0009 -0.0006 -0.1401 0.0164 0.0070 -0.0025 0.0006 -0.0046 0.0733 31 FE2 1s 0.0041 -0.0019 -0.0010 -0.3778 0.0427 0.0203 -0.0065 0.0024 -0.0175 0.2054 32 FE2 1s 0.0075 -0.0008 -0.0030 -0.1216 0.0153 0.0022 -0.0032 -0.0033 0.0223 0.0610 33 FE2 1s -0.0523 -0.0021 0.0232 1.3031 -0.0471 -0.0837 0.0288 0.0076 -0.1414 -0.8426 34 FE2 1s -0.0259 -0.0067 -0.0427 -1.2977 -0.8793 0.2327 -0.0033 0.0662 0.4631 0.5480 35 FE2 1s -0.0054 0.0007 -0.0028 0.0001 -0.0230 0.0160 0.0012 0.0096 -0.0041 -0.0088 36 FE2 2px 0.0001 0.0015 0.0013 -0.0008 -0.0025 -0.0169 0.0057 0.0208 0.0017 -0.0003 37 FE2 2px 0.0007 0.0111 0.0092 -0.0066 -0.0200 -0.1363 0.0462 0.1704 0.0139 -0.0020 38 FE2 2px -0.0005 -0.0044 -0.0034 0.0006 0.0050 0.0390 -0.0180 -0.0456 -0.0035 0.0015 39 FE2 2px 0.0031 -0.0437 -0.0036 0.0302 0.0554 0.3277 -0.1112 -0.5178 -0.0438 0.0056 40 FE2 2px -0.0026 0.0476 0.0205 -0.0034 -0.0060 -0.0428 0.0208 0.0047 0.0039 0.0047 41 FE2 2pz -0.0005 -0.0001 0.0002 -0.0098 0.0116 -0.0007 0.0005 0.0015 -0.0149 -0.0132 42 FE2 2pz -0.0035 -0.0005 0.0013 -0.0798 0.0937 -0.0057 0.0043 0.0120 -0.1209 -0.1084 43 FE2 2pz 0.0058 0.0005 -0.0013 -0.0138 -0.0238 0.0034 -0.0037 -0.0064 0.0630 0.0852 44 FE2 2pz -0.0499 -0.0087 0.0165 0.3771 -0.1762 -0.0298 0.0102 -0.0134 0.0826 -0.0385 45 FE2 2pz -0.0093 -0.0031 -0.0069 -0.1745 -0.1722 0.0652 -0.0011 0.0248 0.0514 0.0397 46 FE2 3d0 -0.8464 -0.1013 0.1876 0.0320 0.1013 -0.0100 0.0063 0.0076 -0.1291 -0.0387 47 FE2 3d0 -0.2127 -0.0271 0.0493 -0.0134 -0.0711 0.0081 -0.0035 -0.0032 0.0867 -0.0156 48 FE2 3d0 -0.0052 0.0090 0.0258 0.0956 -0.0491 -0.0943 0.0039 -0.0337 0.0683 0.0051 49 FE2 3d1+ 0.1686 0.3206 0.5405 -0.0067 -0.0114 -0.0743 0.0195 -0.0025 -0.0029 -0.0007 50 FE2 3d1+ 0.0371 0.0550 0.1171 0.0060 0.0110 0.0626 -0.0270 -0.0031 0.0012 0.0002 51 FE2 3d1+ -0.0059 -0.0889 -0.0280 0.0396 0.0382 0.1752 -0.0505 -0.1648 -0.0211 -0.0118 52 FE2 3d2+ -0.2616 0.5449 -0.2787 0.0063 0.0128 0.0732 0.0171 0.1075 0.0130 0.0022 53 FE2 3d2+ -0.0577 0.1106 -0.0682 -0.0053 -0.0123 -0.0715 -0.0166 -0.1043 -0.0129 -0.0028 54 FE2 3d2+ 0.0094 -0.0144 -0.0257 -0.0260 -0.0123 0.0017 -0.0177 -0.1712 -0.0065 0.0115 55 FE2 4f0 0.0009 0.0000 -0.0004 -0.0003 -0.0048 0.0009 -0.0005 -0.0008 0.0071 0.0073 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 -0.0001 0.0009 0.0015 0.0048 0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0009 0.0002 -0.0004 -0.0007 -0.0049 0.0003 -0.0022 -0.0005 -0.0002 58 FE2 4f3+ -0.0003 0.0000 0.0001 0.0014 0.0025 -0.0003 0.0000 -0.0001 -0.0009 -0.0022 59 H1 1s -0.0069 0.0039 0.0257 -0.0053 0.0619 -0.0411 -0.3253 0.0999 0.2095 -0.1226 60 H1 1s -0.0027 0.0052 0.0357 -0.1007 0.1348 -0.0957 -0.3943 0.1266 0.1476 -0.0693 61 H23 1s -0.0189 -0.0074 -0.0209 -0.0218 0.1450 -0.0009 0.2855 -0.1477 0.4529 -0.2463 62 H23 1s -0.0016 -0.0055 -0.0343 -0.1831 0.3325 0.0335 0.3579 -0.1616 0.3293 -0.1373 63 O1 1s -0.0038 0.0037 0.0369 0.1277 -0.1066 0.1156 -0.2131 0.0504 0.2153 -0.3163 64 O1 1s 0.0106 0.0057 -0.0490 -0.0586 -0.0078 -0.0681 0.1616 0.0016 -0.0931 -0.0684 65 O1 2px -0.0140 0.0133 0.0561 0.2256 -0.3548 0.2659 0.6215 -0.2071 -0.1716 0.1609 66 O1 2px -0.0162 0.0076 0.0601 0.0233 0.0233 -0.0557 -0.1255 0.0245 0.0737 -0.0556 67 O1 2px -0.0006 -0.0051 0.0031 0.0770 -0.0313 -0.0164 -0.0131 0.0093 0.0624 -0.0185 68 O1 2pz 0.0306 0.1178 -0.0131 0.3643 0.2653 0.0414 -0.2452 -0.6303 -0.1176 0.0412 69 O1 2pz 0.0249 0.1046 -0.0170 -0.0909 -0.1179 0.0041 0.1435 0.3416 0.0664 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-0.1598 0.0287 -0.0186 -0.1046 0.0489 82 O23 2pz 0.0896 -0.1033 -0.0196 0.7220 0.4988 -0.2284 0.2598 0.6236 -0.0468 0.1211 83 O23 2pz 0.0744 -0.0931 -0.0123 -0.1919 -0.2373 0.0903 -0.1510 -0.3373 0.0396 -0.0814 84 O23 2pz 0.0145 -0.0691 -0.0348 -0.7044 -0.5449 0.1728 -0.1094 -0.0894 0.2693 0.1438 85 O23 3d2- -0.0011 -0.0003 -0.0007 0.0257 -0.0223 0.0110 0.0370 -0.0226 0.1043 -0.0237 86 O23 3d1- -0.0008 0.0020 -0.0009 -0.0159 0.0041 0.0127 0.0017 0.0002 -0.0119 -0.0159 87 O23 3d0 0.0009 0.0014 0.0021 -0.0078 0.0236 0.0017 -0.0172 0.0293 -0.0835 -0.0450 88 O23 3d1+ -0.0004 0.0026 0.0007 -0.0121 -0.0022 -0.0119 0.0090 0.0146 -0.0047 -0.0061 89 O23 3d2+ 0.0011 0.0008 0.0028 -0.0133 0.0154 0.0186 -0.0075 0.0056 -0.0583 0.0185 90 N12 1s -0.0023 -0.0069 0.0060 0.0128 0.0319 -0.0164 -0.0010 -0.0128 -0.0176 0.0229 91 N12 2px 0.0050 0.0177 -0.0226 -0.0300 -0.0741 0.0310 0.0146 0.0430 0.0322 -0.0599 92 N12 2px 0.0046 0.0583 -0.0342 -0.0513 -0.0707 0.0243 0.0058 0.0205 0.0487 0.0094 93 N12 2py 0.0088 0.0376 -0.0269 -0.0512 -0.1277 0.0637 0.0065 0.0441 0.0562 -0.1000 94 N12 2py 0.0074 0.0441 -0.0554 -0.0660 -0.1128 0.0492 0.0418 0.0535 0.0772 0.0025 95 N12 2pz 0.0085 0.0272 -0.0270 -0.0286 -0.0978 0.0386 0.0045 0.0305 0.0882 -0.0267 96 N12 2pz 0.0120 0.0526 -0.0386 -0.0617 -0.1296 0.0536 0.0404 0.0647 0.0247 -0.0618 97 N3 1s -0.0018 0.0074 -0.0057 0.0072 0.0184 0.0083 0.0023 0.0149 -0.0040 0.0179 98 N3 2px -0.0040 0.0199 -0.0117 0.0191 0.0424 0.0197 0.0032 0.0339 0.0083 0.0607 99 N3 2px -0.0032 0.0410 -0.0330 0.0372 0.0512 0.0084 0.0300 0.0370 -0.0288 -0.0096 100 N3 2pz 0.0094 -0.0475 0.0365 -0.0320 -0.0907 -0.0364 -0.0195 -0.0746 0.0282 -0.0739 101 N3 2pz 0.0111 -0.0856 0.0592 -0.0395 -0.0943 -0.0358 -0.0558 -0.0950 -0.0049 -0.0432 102 N45 1s 0.0036 0.0117 0.0056 -0.0516 -0.0151 -0.0127 0.0053 0.0124 0.0180 0.0627 103 N45 2px -0.0083 -0.0327 -0.0185 0.1159 0.0264 0.0249 -0.0163 -0.0532 -0.0352 -0.1241 104 N45 2px -0.0079 -0.0677 -0.0227 0.1037 0.0277 0.0298 0.0029 0.0420 -0.0107 -0.0439 105 N45 2py -0.0112 -0.0576 -0.0265 0.2020 0.0474 0.0475 -0.0144 -0.0392 -0.0560 -0.2161 106 N45 2py -0.0104 -0.0571 -0.0306 0.1448 0.0241 -0.0035 -0.0124 -0.1000 -0.0261 -0.0674 107 N45 2pz 0.0171 0.0470 0.0223 -0.1491 -0.0299 -0.0275 0.0118 0.0398 0.0386 0.1750 108 N45 2pz 0.0094 0.0749 0.0381 -0.2772 -0.1173 -0.1102 0.0195 0.0378 0.1053 0.1345 109 N6 1s 0.0014 -0.0114 -0.0071 -0.0239 -0.0034 0.0202 -0.0082 -0.0160 0.0069 0.0311 110 N6 2px 0.0058 -0.0637 -0.0379 -0.1082 -0.0098 0.0862 -0.0324 -0.0709 0.0241 0.1230 111 N6 2px 0.0082 -0.0890 -0.0553 -0.0940 -0.0113 0.0653 -0.0150 -0.0588 0.0099 0.0447 112 N6 2pz 0.0068 -0.0436 -0.0288 -0.0692 -0.0050 0.0485 -0.0191 -0.0470 0.0128 0.0872 113 N6 2pz 0.0039 -0.0656 -0.0323 -0.1090 -0.0295 0.0749 -0.0213 -0.0612 0.0389 0.0603 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0055 0.0049 0.0041 1 FE1 1s -0.0356 0.0621 0.0888 0.0013 -0.0007 0.0060 -0.1408 0.0351 0.0013 0.0704 2 FE1 1s -0.1131 0.1963 0.2747 0.0033 -0.0011 0.0212 -0.4821 0.1221 0.0091 0.2797 3 FE1 1s 0.0168 -0.0238 -0.0121 0.0020 -0.0046 -0.0093 0.1393 -0.0421 -0.0207 -0.2141 4 FE1 1s 0.3527 -0.6915 -0.7667 0.0302 0.0076 -0.0330 1.4754 -0.3564 0.0727 -0.2582 5 FE1 1s 0.0410 -0.0343 1.5054 -0.1016 0.4488 0.0733 1.8907 -0.1773 0.2029 1.3421 6 FE1 1s 0.0399 -0.0667 0.0773 -0.0017 0.0230 0.0094 0.2060 -0.0342 0.0194 0.1045 7 FE1 2px -0.0303 -0.0160 0.0000 -0.0070 0.0350 -0.0283 -0.0031 0.0033 0.0472 -0.0074 8 FE1 2px -0.2677 -0.1419 -0.0010 -0.0636 0.3277 -0.2647 -0.0284 0.0341 0.4565 -0.0752 9 FE1 2px 0.1567 0.0804 -0.0033 0.0516 -0.2523 0.2197 0.0260 -0.0228 -0.4318 0.0762 10 FE1 2px 0.3133 0.1610 0.0268 -0.0309 -0.6587 0.3446 0.0464 0.0347 -0.5853 0.1367 11 FE1 2px 0.0466 0.0189 0.0146 -0.0934 0.0506 0.1792 0.0223 0.1047 -0.1382 -0.0472 12 FE1 2pz -0.0186 0.0337 0.0460 0.0008 0.0042 0.0037 0.0359 -0.0048 0.0038 0.0365 13 FE1 2pz -0.1633 0.2978 0.4115 0.0072 0.0399 0.0349 0.3393 -0.0451 0.0376 0.3768 14 FE1 2pz 0.1126 -0.2084 -0.3063 -0.0071 -0.0319 -0.0283 -0.3010 0.0424 -0.0264 -0.3268 15 FE1 2pz 0.1114 -0.1356 -0.4815 -0.0017 -0.1401 -0.0571 -1.1864 0.1991 -0.1636 -0.7694 16 FE1 2pz -0.0972 0.1784 -0.3429 0.0036 -0.0916 -0.0150 -0.5490 0.0690 -0.0602 -0.3762 17 FE1 3d0 -0.0683 0.1633 -0.0112 -0.0242 0.0055 0.0173 -0.0412 0.0095 -0.0295 -0.2272 18 FE1 3d0 0.1398 -0.3238 -0.0128 0.0374 -0.0014 -0.0249 0.1329 -0.0279 0.0928 0.6858 19 FE1 3d0 -0.0307 0.0112 0.0564 0.0685 -0.1104 -0.0257 0.2418 -0.1210 -0.0109 0.1437 20 FE1 3d1+ 0.1047 0.0143 0.0061 -0.3474 0.2761 0.3028 -0.0187 0.0020 0.1395 -0.0308 21 FE1 3d1+ -0.1536 -0.0119 -0.0134 0.6159 -0.5686 -0.6285 0.0117 -0.1214 -0.2477 0.0778 22 FE1 3d1+ -0.0406 -0.0618 -0.0534 0.0571 0.3363 -0.0200 0.0173 0.0794 0.1154 -0.0640 23 FE1 3d2+ -0.1565 -0.0779 0.0176 -0.1877 -0.3007 0.0662 -0.0531 -0.3399 0.0837 -0.0110 24 FE1 3d2+ 0.2091 0.0981 -0.0240 0.2573 0.5732 -0.0428 0.1103 0.7037 -0.1632 0.0067 25 FE1 3d2+ 0.0570 0.0199 -0.0272 0.1206 0.0385 0.0165 0.0380 0.0957 -0.0576 -0.0444 26 FE1 4f0 0.0125 -0.0250 -0.0328 -0.0022 -0.0013 0.0005 -0.0119 0.0015 0.0125 0.0891 27 FE1 4f1+ -0.0007 0.0034 0.0052 -0.0133 0.0064 -0.0213 0.0008 -0.0077 -0.0200 0.0102 28 FE1 4f2+ -0.0043 -0.0035 -0.0013 0.0023 -0.0026 -0.0025 0.0027 0.0122 0.0019 -0.0037 29 FE1 4f3+ 0.0020 -0.0036 -0.0006 0.0005 -0.0004 0.0005 -0.0060 0.0018 0.0017 0.0179 30 FE2 1s -0.0399 0.0696 -0.0480 -0.0062 0.0088 -0.0027 0.1272 -0.0231 0.0017 0.0254 31 FE2 1s -0.1329 0.2339 -0.1465 -0.0211 0.0297 -0.0093 0.4399 -0.0792 0.0034 0.0820 32 FE2 1s 0.0388 -0.0749 -0.0098 0.0067 -0.0075 0.0042 -0.1334 0.0213 0.0093 0.0044 33 FE2 1s 0.4019 -0.6848 0.5127 0.0433 -0.0652 0.0144 -1.3698 0.2746 -0.0489 -0.4593 34 FE2 1s -0.3761 0.6544 -1.4572 0.0602 -0.4137 -0.0690 -1.8866 0.2164 -0.2040 -1.0043 35 FE2 1s -0.0009 -0.0095 -0.0855 0.0071 -0.0212 -0.0078 -0.2029 0.0313 -0.0180 -0.1203 36 FE2 2px -0.0264 -0.0160 0.0005 -0.0263 -0.0153 0.0106 0.0096 0.0394 -0.0260 0.0030 37 FE2 2px -0.2294 -0.1393 0.0041 -0.2369 -0.1403 0.0971 0.0887 0.3664 -0.2426 0.0283 38 FE2 2px 0.1411 0.0864 -0.0022 0.1790 0.1059 -0.0793 -0.0772 -0.3174 0.2382 -0.0294 39 FE2 2px 0.3412 0.2197 -0.0366 0.4232 0.4239 -0.2063 -0.1247 -0.4930 0.3635 -0.0395 40 FE2 2px 0.0973 0.0475 0.0192 -0.0510 0.0142 -0.2022 -0.0274 -0.1043 0.1493 -0.0134 41 FE2 2pz 0.0194 -0.0371 0.0289 0.0032 0.0026 0.0012 0.0323 -0.0071 0.0044 0.0245 42 FE2 2pz 0.1675 -0.3212 0.2527 0.0288 0.0240 0.0109 0.2968 -0.0655 0.0423 0.2407 43 FE2 2pz -0.1035 0.1977 -0.1773 -0.0216 -0.0175 -0.0094 -0.2517 0.0569 -0.0334 -0.2080 44 FE2 2pz -0.2694 0.5764 -0.4549 -0.0503 -0.0990 -0.0123 -1.2078 0.2335 -0.1455 -0.6599 45 FE2 2pz -0.0244 0.0213 -0.3769 0.0208 -0.1013 -0.0264 -0.5571 0.0790 -0.0580 -0.3220 46 FE2 3d0 -0.0133 0.0427 -0.2709 -0.0264 -0.0025 0.0173 -0.0171 0.0121 0.0511 0.3315 47 FE2 3d0 0.0053 -0.0337 0.4257 0.0475 0.0014 -0.0291 -0.0140 -0.0164 -0.1159 -0.7968 48 FE2 3d0 0.0138 0.0796 0.1524 -0.0772 -0.0072 -0.0086 -0.4368 0.1229 -0.0514 -0.1629 49 FE2 3d1+ -0.0989 -0.0420 -0.0322 0.2866 0.0243 0.3536 -0.0204 -0.0832 0.1270 -0.0099 50 FE2 3d1+ 0.1752 0.0757 0.0596 -0.5757 -0.0829 -0.7715 0.0525 0.2238 -0.1807 0.0102 51 FE2 3d1+ 0.0235 0.0010 -0.0313 0.0867 0.2892 -0.0401 -0.0100 -0.0999 -0.0070 -0.0473 52 FE2 3d2+ -0.1261 -0.0652 -0.0056 0.0704 0.2327 -0.0065 -0.0512 -0.2102 -0.2758 0.0173 53 FE2 3d2+ 0.2004 0.0994 0.0145 -0.1802 -0.4272 -0.0793 0.1092 0.4504 0.5960 -0.0460 54 FE2 3d2+ 0.0962 0.0717 0.0173 0.1194 -0.1327 0.0601 -0.0279 -0.0342 0.0780 0.0296 55 FE2 4f0 0.0017 -0.0038 0.0057 0.0016 0.0002 -0.0003 0.0169 -0.0033 0.0062 0.0416 56 FE2 4f1+ 0.0051 0.0043 -0.0007 -0.0120 0.0054 0.0036 -0.0052 -0.0155 0.0123 -0.0010 57 FE2 4f2+ 0.0079 0.0038 0.0009 -0.0006 -0.0030 -0.0056 -0.0016 -0.0108 0.0028 0.0009 58 FE2 4f3+ 0.0000 0.0014 -0.0058 -0.0004 0.0005 -0.0005 0.0006 -0.0011 -0.0008 -0.0141 59 H1 1s 0.0594 0.1041 0.0317 -0.0496 0.0076 -0.0309 -0.0388 -0.0999 -0.0361 -0.0731 60 H1 1s 0.0533 0.0759 -0.0039 -0.0239 0.0267 -0.0097 -0.0261 -0.0637 0.0043 0.0382 61 H23 1s -0.1364 0.0594 0.0503 0.0581 -0.0200 0.0353 -0.0166 0.1109 0.0102 -0.1961 62 H23 1s -0.1119 0.0484 -0.0213 0.0164 -0.0247 0.0066 0.0038 0.0676 -0.0042 0.1032 63 O1 1s 0.4887 0.4651 -0.0932 -0.0484 -0.0269 -0.0080 0.0110 0.0187 0.0327 0.2400 64 O1 1s 0.1006 0.1185 -0.0853 0.0334 -0.0641 -0.0161 -0.0111 -0.0292 0.0499 0.2393 65 O1 2px 0.1672 0.1295 0.0298 -0.1500 0.0666 -0.0158 0.0089 0.0074 -0.0090 -0.0069 66 O1 2px -0.0855 -0.1472 -0.0040 0.0018 0.0021 0.0136 0.0540 0.2093 0.0583 0.0077 67 O1 2px -0.1567 -0.1642 -0.0032 0.0333 -0.0372 0.0129 0.0063 0.0836 0.0101 -0.0385 68 O1 2pz -0.0980 0.0284 -0.1191 -0.0771 -0.1414 -0.0134 0.1898 0.0621 -0.2357 -0.1496 69 O1 2pz 0.1076 -0.0206 0.1519 0.0843 0.0509 -0.2322 -0.3964 -0.1258 0.4429 0.2332 70 O1 2pz 0.0638 0.0728 -0.1031 0.1542 -0.0729 -0.3485 -0.4905 -0.2869 0.4892 0.0074 71 O1 3d0 0.0667 0.0014 -0.0586 0.1102 -0.0410 0.0329 0.0204 0.1231 0.0770 0.0641 72 O1 3d1+ 0.0211 0.0118 -0.0078 0.0164 -0.0297 -0.2409 -0.3211 -0.0574 0.2922 -0.0150 73 O1 3d2+ 0.0440 0.0524 0.0403 -0.0772 0.0296 -0.0348 -0.0240 -0.0460 -0.0244 -0.1497 74 O23 1s -0.6976 0.0034 -0.2541 -0.0153 0.0272 0.0530 0.0074 -0.0090 0.0264 0.4211 75 O23 1s -0.1425 0.0190 -0.1779 -0.0772 0.0402 0.0475 -0.0153 0.0276 -0.0028 0.4226 76 O23 2px 0.3881 0.1574 -0.0064 -0.1229 0.0496 0.0081 -0.0600 -0.2704 -0.1292 0.0376 77 O23 2px -0.4307 -0.1508 -0.0159 0.1586 -0.0166 -0.0223 0.0979 0.6172 0.2601 -0.0894 78 O23 2px -0.4004 -0.1198 -0.0615 0.2319 -0.0707 0.0203 0.0976 0.3387 0.1363 0.1044 79 O23 2py 0.0552 -0.0780 -0.0226 -0.1041 0.0455 -0.0180 0.0046 0.1695 0.0730 0.0231 80 O23 2py 0.0123 0.1739 0.0132 -0.0943 0.0149 0.0329 -0.0296 -0.1042 -0.1048 -0.0781 81 O23 2py -0.0832 0.0968 -0.0300 -0.1002 0.0659 0.0094 0.0159 -0.0725 -0.0464 0.1150 82 O23 2pz -0.0010 0.1740 -0.2625 0.0399 0.1581 -0.0098 0.2840 -0.1671 0.1784 -0.3602 83 O23 2pz -0.0001 -0.1994 0.3156 -0.0228 -0.1135 0.2620 -0.6412 0.3412 -0.3757 0.5813 84 O23 2pz -0.1020 -0.1172 -0.2619 0.0048 -0.2269 0.3348 -0.6950 0.3931 -0.5076 -0.0096 85 O23 3d2- -0.0236 0.0382 0.0640 -0.0031 -0.0173 0.0297 -0.0454 -0.1325 -0.1302 -0.2993 86 O23 3d1- 0.0071 0.0206 0.0160 0.0743 0.1454 -0.3336 0.4810 -0.2113 0.1498 -0.0497 87 O23 3d0 -0.0136 -0.0861 -0.1032 -0.1335 0.0480 -0.0191 -0.0385 -0.1233 -0.0443 0.1820 88 O23 3d1+ 0.0129 0.0111 0.0173 -0.1002 -0.2185 0.1043 0.2926 -0.1129 0.3614 -0.0929 89 O23 3d2+ 0.1165 0.0301 -0.0237 -0.1885 0.0623 -0.0078 -0.0541 -0.3253 -0.1918 0.1855 90 N12 1s -0.0639 0.0702 0.1044 -0.0056 0.0294 -0.0216 -0.0167 -0.0083 0.0177 0.0414 91 N12 2px 0.1251 -0.1094 -0.1967 0.0547 -0.0840 0.0032 0.0442 0.0180 -0.0581 -0.0808 92 N12 2px -0.0889 -0.0696 -0.0305 0.0110 -0.2116 -0.1184 -0.0595 -0.1271 -0.0580 0.0075 93 N12 2py 0.1789 -0.2148 -0.3372 0.0113 -0.1500 0.0626 0.0629 -0.0266 -0.0589 -0.1456 94 N12 2py 0.0323 -0.0327 -0.0822 0.1503 -0.2108 -0.1571 -0.0780 -0.1583 -0.0557 -0.0438 95 N12 2pz 0.1732 -0.2065 -0.2944 0.0401 -0.1135 0.0260 0.0618 0.0002 -0.0628 -0.0759 96 N12 2pz 0.0218 -0.0658 -0.0742 0.0437 -0.2177 -0.1112 -0.1187 -0.1192 -0.0467 0.0660 97 N3 1s 0.0000 0.0401 0.0442 0.0089 -0.0271 0.0352 0.0031 0.0212 -0.0027 -0.0107 98 N3 2px 0.0118 0.0542 0.0751 0.0066 -0.0596 0.0810 -0.0007 0.0365 0.0055 -0.0127 99 N3 2px -0.0369 0.0131 0.0454 0.0623 -0.1305 -0.1120 -0.0042 -0.1222 -0.0394 0.1617 100 N3 2pz 0.0061 -0.1591 -0.1862 -0.0671 0.1963 -0.1071 0.0070 -0.0412 0.0422 0.0239 101 N3 2pz 0.0597 -0.0400 -0.0489 -0.0693 0.2850 0.1908 -0.0144 0.2553 0.0986 -0.1966 102 N45 1s -0.0678 0.0891 -0.0629 -0.0456 -0.0182 -0.0042 0.0023 0.0306 -0.0245 -0.0289 103 N45 2px 0.1267 -0.1493 0.1092 0.1164 0.0316 0.0590 -0.0154 -0.0601 0.0646 0.0525 104 N45 2px -0.0823 -0.1090 0.0496 0.0261 0.1360 0.0609 -0.0067 -0.0443 -0.0550 -0.0275 105 N45 2py 0.1932 -0.2747 0.1935 0.1727 0.0923 0.0371 -0.0323 -0.1326 0.0448 0.0942 106 N45 2py 0.0703 -0.0654 0.1243 0.1237 -0.0046 0.1508 -0.0232 -0.0545 -0.0518 -0.0191 107 N45 2pz -0.1734 0.2376 -0.1996 -0.1496 -0.0591 -0.0518 0.0285 0.1023 -0.0564 -0.0265 108 N45 2pz 0.0184 0.0835 0.0489 -0.1295 -0.1370 -0.0983 -0.1467 0.1187 0.0419 0.0162 109 N6 1s -0.0124 0.0592 -0.0332 0.0367 0.0191 0.0004 -0.0101 -0.0276 0.0174 -0.0199 110 N6 2px -0.0508 0.2016 -0.1199 0.1766 0.0998 0.0429 -0.0374 -0.1398 0.0434 -0.0740 111 N6 2px -0.0774 0.0324 -0.0890 0.1375 0.0450 0.1700 -0.0245 -0.0895 -0.0811 0.0565 112 N6 2pz -0.0383 0.1553 -0.1087 0.1232 0.0609 0.0424 -0.0233 -0.0992 0.0517 -0.0287 113 N6 2pz -0.0397 0.0215 -0.0117 0.0847 0.1016 0.1010 -0.0877 -0.0647 -0.0611 0.0107 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0017 -0.0006 -0.1071 0.0209 -0.0648 0.0038 0.0122 -0.0026 -0.0220 0.1299 2 FE1 1s 0.0095 -0.0059 -0.4068 0.0728 -0.2246 0.0142 0.0495 -0.0100 -0.0930 0.5171 3 FE1 1s -0.0172 0.0172 0.2315 -0.0123 0.0331 -0.0059 -0.0467 0.0049 0.0910 -0.3389 4 FE1 1s 0.0475 -0.1145 1.2820 -0.4169 1.1680 -0.1042 0.2830 0.0412 -0.5809 -0.3543 5 FE1 1s 0.3051 -0.3170 -0.3197 0.7946 -1.1895 0.5093 -1.7511 0.0210 -0.1555 1.2562 6 FE1 1s 0.0302 -0.0377 0.0315 0.0071 0.0488 0.0219 -0.0789 0.0088 0.0237 0.0977 7 FE1 2px 0.0278 0.0151 0.0008 -0.0140 -0.0058 -0.0007 -0.0010 0.0309 0.0025 -0.0027 8 FE1 2px 0.2786 0.1491 0.0082 -0.1396 -0.0578 -0.0147 -0.0104 0.3368 0.0260 -0.0319 9 FE1 2px -0.3072 -0.1714 -0.0085 0.1650 0.0732 0.0065 0.0124 -0.4114 -0.0335 0.0369 10 FE1 2px -0.0770 0.5910 0.1125 0.1773 0.0830 -0.1508 0.0147 0.4232 0.0171 0.0104 11 FE1 2px 0.1369 -0.1761 -0.0553 -0.0481 -0.0623 0.0008 -0.0164 0.0120 0.0080 -0.0082 12 FE1 2pz 0.0049 -0.0110 0.0262 0.0105 -0.0382 0.0000 0.0136 -0.0011 -0.0068 -0.0361 13 FE1 2pz 0.0508 -0.1127 0.2582 0.1114 -0.4028 0.0007 0.1382 -0.0120 -0.0682 -0.3816 14 FE1 2pz -0.0446 0.1135 -0.2997 -0.1283 0.4761 0.0030 -0.1923 0.0147 0.1052 0.4808 15 FE1 2pz -0.0578 0.0275 -0.0060 -0.1718 0.4694 -0.0548 0.4702 0.0208 -0.2603 -0.4739 16 FE1 2pz -0.0866 0.0989 0.0495 -0.0738 -0.0927 -0.1126 0.4840 -0.0280 0.0832 -0.3346 17 FE1 3d0 -0.0147 0.0065 -0.0116 0.0020 -0.0121 0.0006 -0.0253 -0.0067 0.0447 -0.0118 18 FE1 3d0 0.0506 -0.0308 0.0919 -0.0033 0.0475 0.0019 0.0299 0.0160 -0.0726 0.0301 19 FE1 3d0 -0.1359 0.1847 -0.0344 0.0093 -0.1993 -0.0659 -0.1359 0.0076 0.3975 0.1320 20 FE1 3d1+ 0.0117 0.0710 0.0074 0.0408 0.0139 -0.0171 0.0030 -0.0956 -0.0040 0.0085 21 FE1 3d1+ -0.1213 -0.0694 0.0106 -0.1635 -0.0156 0.0914 0.0030 0.2040 0.0053 -0.0294 22 FE1 3d1+ -0.0542 -0.2797 -0.0164 -0.0474 0.0528 -0.0883 -0.0167 -0.3966 -0.0538 -0.0268 23 FE1 3d2+ 0.0591 0.0060 -0.0067 0.0373 0.0139 0.0212 0.0083 -0.1779 -0.0085 0.0126 24 FE1 3d2+ -0.0688 -0.0628 -0.0027 -0.0426 -0.0434 -0.0774 -0.0239 0.4284 0.0252 -0.0248 25 FE1 3d2+ 0.1113 -0.0773 -0.0004 -0.0261 0.1039 -0.0144 0.0024 -0.3351 -0.0519 -0.0109 26 FE1 4f0 0.0199 -0.0185 0.0336 -0.0252 0.0999 0.0016 -0.0925 0.0148 0.2876 0.7492 27 FE1 4f1+ -0.0563 -0.0241 0.0002 -0.0396 -0.0306 0.0423 0.0031 0.0471 -0.0119 -0.0720 28 FE1 4f2+ 0.0299 0.0102 -0.0011 0.0181 -0.0003 -0.0338 -0.0044 0.0607 0.0037 -0.0020 29 FE1 4f3+ 0.0056 -0.0097 0.0276 -0.0039 0.0064 -0.0015 0.0156 0.0045 -0.0053 0.1004 30 FE2 1s -0.0011 0.0101 -0.0869 -0.0114 0.0174 -0.0110 0.1112 -0.0014 0.0368 -0.0276 31 FE2 1s -0.0060 0.0406 -0.3421 -0.0417 0.0666 -0.0408 0.4261 -0.0059 0.1250 -0.1239 32 FE2 1s 0.0105 -0.0317 0.2347 0.0145 -0.0333 0.0167 -0.2342 0.0054 0.0135 0.1431 33 FE2 1s 0.0383 -0.1498 1.0258 0.1593 -0.1838 0.1427 -0.8473 0.0076 -1.4806 -0.1667 34 FE2 1s -0.3367 0.4230 -0.7470 -0.6905 0.7966 -0.5237 2.0573 -0.0492 0.9313 -1.2252 35 FE2 1s -0.0280 0.0344 -0.0258 -0.0232 0.0026 -0.0198 0.0277 -0.0071 -0.0547 -0.0886 36 FE2 2px 0.0156 0.0221 0.0034 0.0103 0.0043 0.0145 0.0004 -0.0113 0.0004 -0.0034 37 FE2 2px 0.1508 0.2152 0.0333 0.1108 0.0452 0.1435 0.0039 -0.1227 0.0045 -0.0364 38 FE2 2px -0.1755 -0.2334 -0.0363 -0.1268 -0.0525 -0.1816 -0.0051 0.1428 -0.0062 0.0459 39 FE2 2px 0.2840 -0.0418 -0.0273 -0.3009 -0.1265 -0.3816 -0.0901 -0.3494 -0.0168 -0.0355 40 FE2 2px 0.0230 0.0284 -0.0002 0.2900 0.0745 0.1879 0.0465 0.0984 0.0202 -0.0111 41 FE2 2pz 0.0016 -0.0009 -0.0062 -0.0009 0.0117 0.0043 -0.0458 0.0007 -0.0146 -0.0117 42 FE2 2pz 0.0170 -0.0109 -0.0488 -0.0074 0.1154 0.0449 -0.4829 0.0074 -0.1554 -0.1278 43 FE2 2pz -0.0112 0.0016 0.0955 0.0108 -0.1364 -0.0501 0.5507 -0.0078 0.1948 0.1690 44 FE2 2pz -0.0477 0.0401 -0.2502 -0.0874 0.0944 -0.0743 0.5957 -0.0228 0.0778 -0.6937 45 FE2 2pz -0.0867 0.1092 -0.2015 -0.1626 0.2912 -0.0846 0.1873 -0.0017 -0.0725 -0.2725 46 FE2 3d0 0.0479 -0.0638 0.1791 -0.0037 0.0414 0.0100 -0.1345 0.0034 0.2037 -0.0985 47 FE2 3d0 -0.1143 0.1453 -0.3929 0.0058 -0.1090 -0.0274 0.3167 -0.0114 -0.5074 0.1841 48 FE2 3d0 0.0717 -0.0824 -0.1045 0.0958 0.0764 0.0898 0.0593 0.0123 0.2175 -0.2922 49 FE2 3d1+ -0.0720 0.0296 0.0025 -0.0456 -0.0147 0.0096 -0.0026 -0.0458 0.0041 -0.0175 50 FE2 3d1+ 0.2080 -0.0674 -0.0099 0.2978 0.0823 -0.0045 0.0189 0.1153 -0.0015 0.0417 51 FE2 3d1+ 0.2713 -0.0116 -0.0103 -0.1789 -0.0331 -0.0001 -0.0486 -0.3069 -0.0359 -0.0494 52 FE2 3d2+ 0.0830 -0.0386 -0.0042 -0.0386 -0.0079 -0.0249 0.0030 0.0909 -0.0065 0.0278 53 FE2 3d2+ -0.1465 0.0822 0.0076 0.2054 0.0494 0.0741 -0.0004 -0.2100 0.0167 -0.0666 54 FE2 3d2+ 0.0118 0.0488 -0.0052 0.0081 -0.0217 -0.0591 0.0377 0.1979 0.0422 0.0341 55 FE2 4f0 0.0032 -0.0039 0.0171 -0.0020 0.0086 0.0004 -0.0313 0.0007 0.0411 -0.0101 56 FE2 4f1+ -0.0396 -0.0121 0.0006 -0.0214 -0.0051 0.0270 0.0066 0.0059 0.0050 -0.0050 57 FE2 4f2+ -0.0279 -0.0202 -0.0021 -0.0387 -0.0078 0.0169 0.0019 0.0279 -0.0066 0.0151 58 FE2 4f3+ -0.0002 -0.0017 0.0181 0.0011 -0.0130 -0.0031 0.0370 0.0007 -0.0490 0.0202 59 H1 1s -0.2002 -0.1129 0.0876 -0.0445 0.0066 0.0191 -0.0983 0.0254 0.1069 -0.0262 60 H1 1s -0.1017 -0.0884 -0.1190 -0.0213 0.0378 0.0481 0.0252 0.0276 0.0136 0.0468 61 H23 1s 0.1977 0.0883 0.1791 0.0366 0.0230 -0.0059 -0.1837 -0.0306 0.2015 -0.0234 62 H23 1s 0.1051 0.1067 -0.2128 0.0051 0.0579 -0.0414 0.0087 -0.0157 0.0317 0.1581 63 O1 1s 0.1552 0.3285 -0.1589 -0.4039 0.0107 0.2800 0.1207 -0.0538 -0.1856 0.2387 64 O1 1s 0.0041 0.2034 -0.0851 -0.4579 -0.0452 0.3709 0.2026 -0.0949 -0.1942 0.3397 65 O1 2px -0.1520 -0.0361 0.0007 -0.1018 -0.0073 0.0886 -0.0138 0.0134 0.0480 0.0491 66 O1 2px 0.4295 0.1769 -0.0502 0.3080 0.0376 -0.2131 0.0477 -0.0295 -0.1763 -0.1270 67 O1 2px -0.0145 0.1011 0.3188 -0.0433 -0.1235 -0.0830 0.0511 -0.0684 -0.0727 -0.0322 68 O1 2pz -0.0195 -0.0108 -0.0453 -0.0351 -0.0088 -0.0103 0.0521 0.0466 -0.0314 -0.0403 69 O1 2pz 0.0557 -0.0217 0.0618 0.0866 -0.0105 0.0386 -0.1208 -0.1814 0.0336 0.0641 70 O1 2pz -0.1056 0.1131 -0.0137 -0.1220 0.0469 -0.1271 0.2949 0.1589 0.2139 -0.0950 71 O1 3d0 0.1602 0.0345 0.2275 0.3001 -0.0381 -0.5452 0.2727 -0.1035 -0.2839 0.1867 72 O1 3d1+ 0.0776 -0.1038 -0.0434 -0.0664 -0.0948 -0.0536 -0.0116 -0.0702 -0.0551 -0.1484 73 O1 3d2+ -0.4218 -0.2894 0.3128 0.1417 -0.0328 -0.2704 -0.0494 0.0232 0.1568 0.0307 74 O23 1s -0.0847 -0.3528 -0.4533 0.3251 0.2526 -0.2859 0.1783 0.0950 -0.3275 0.4263 75 O23 1s 0.0605 -0.2369 -0.2864 0.4085 0.1626 -0.3977 0.3024 0.1482 -0.3157 0.5899 76 O23 2px 0.0301 -0.0218 0.0073 -0.1086 -0.0143 0.1214 0.0191 -0.0203 -0.0581 -0.0370 77 O23 2px -0.0353 0.0100 0.0353 0.2424 0.0377 -0.2348 -0.0586 0.0374 0.1970 0.1168 78 O23 2px -0.1891 0.1088 -0.2507 -0.2490 0.0863 -0.0246 -0.0795 -0.1983 0.0268 0.1173 79 O23 2py -0.1859 -0.0348 0.0192 -0.0474 -0.0191 0.0320 0.0342 0.0245 -0.0784 -0.1139 80 O23 2py 0.5175 0.1709 0.0591 0.2031 0.0209 -0.1096 -0.1169 -0.0479 0.3052 0.3163 81 O23 2py 0.1045 0.0947 -0.4958 -0.0063 0.1497 -0.0517 -0.1571 0.0363 0.0947 0.1020 82 O23 2pz -0.0413 0.0892 -0.0818 0.0259 0.0117 -0.0062 0.1156 -0.0527 -0.0567 -0.1033 83 O23 2pz 0.0213 -0.0828 0.1315 -0.0344 -0.0994 -0.0023 -0.2604 0.1935 0.0679 0.1945 84 O23 2pz -0.1135 0.1270 0.0133 -0.3347 0.3254 -0.2341 0.5625 -0.1805 0.2987 -0.2661 85 O23 3d2- 0.5814 0.2246 0.5693 0.0680 -0.1566 0.0007 -0.0672 0.1295 0.2878 -0.0002 86 O23 3d1- 0.0766 -0.0701 0.0130 0.0060 0.0816 0.0083 0.0003 -0.6232 0.0901 0.2569 87 O23 3d0 -0.0885 -0.1627 0.4704 -0.2383 -0.2848 0.4790 0.6062 0.1221 -0.4898 0.2688 88 O23 3d1+ 0.0067 -0.0563 -0.0320 -0.2089 -0.0800 -0.1432 -0.0160 0.9677 0.0260 0.1793 89 O23 3d2+ 0.1735 -0.0260 -0.3417 0.2977 0.1525 -0.5062 -0.0439 0.2970 -0.1208 -0.1579 90 N12 1s -0.0395 0.0881 0.0693 -0.0510 0.1842 -0.0139 0.0258 0.0081 -0.0247 -0.0096 91 N12 2px 0.0652 -0.1454 -0.1080 0.0657 -0.2676 0.0296 -0.0378 0.0201 0.0357 -0.0087 92 N12 2px -0.1897 0.3082 0.2491 -0.1772 0.5490 -0.0161 0.1321 0.1882 -0.0679 -0.1080 93 N12 2py 0.1184 -0.2387 -0.1848 0.1224 -0.4523 0.0540 -0.0610 -0.0482 0.0562 -0.0071 94 N12 2py -0.2322 0.4094 0.4196 -0.2918 1.0158 -0.1738 0.2122 -0.0584 -0.1662 -0.1846 95 N12 2pz 0.0973 -0.2133 -0.1456 0.0991 -0.3915 0.0433 -0.0454 -0.0109 0.0374 -0.0091 96 N12 2pz -0.1382 0.3303 0.3180 -0.2728 0.9635 -0.0579 0.2503 0.1657 -0.2712 -0.1745 97 N3 1s 0.0689 -0.1319 -0.0035 -0.0294 0.0658 0.0041 0.0060 -0.0010 -0.0093 -0.0031 98 N3 2px 0.1452 -0.2443 -0.0034 -0.0492 0.1109 0.0156 0.0147 -0.0087 -0.0207 -0.0034 99 N3 2px -0.1932 0.3815 -0.0309 0.1261 -0.2413 -0.0254 -0.0605 -0.0326 0.0200 0.0745 100 N3 2pz -0.2514 0.4671 0.0157 0.1035 -0.2104 -0.0357 -0.0209 0.0037 0.0239 -0.0114 101 N3 2pz 0.4499 -0.8302 -0.0041 -0.2302 0.5531 0.0410 0.1149 -0.1345 -0.1719 -0.1066 102 N45 1s 0.0060 0.0050 0.0242 -0.1055 -0.0485 -0.0575 -0.1449 -0.0286 -0.1368 0.0238 103 N45 2px -0.0108 -0.0080 -0.0294 0.1543 0.0701 0.0990 0.1871 0.0314 0.1939 -0.0464 104 N45 2px 0.0326 -0.0416 0.1311 -0.3517 -0.1525 -0.1195 -0.4942 -0.1760 -0.4036 0.0753 105 N45 2py 0.0010 -0.0228 -0.0552 0.2458 0.1163 0.1524 0.3329 0.0819 0.3360 -0.0665 106 N45 2py 0.0009 -0.0104 0.2193 -0.4165 -0.2257 -0.3042 -0.7760 -0.0537 -0.6393 0.1753 107 N45 2pz 0.0181 0.0063 0.0697 -0.1936 -0.0870 -0.1170 -0.3083 -0.0531 -0.2419 0.0352 108 N45 2pz -0.0244 -0.0146 -0.1521 0.4748 0.2423 0.2469 0.7984 0.2045 0.7954 -0.2689 109 N6 1s -0.0095 -0.0042 0.0133 0.1259 0.0317 0.0810 -0.0469 0.0310 -0.0604 0.0118 110 N6 2px -0.0191 -0.0145 0.0330 0.3500 0.0883 0.2468 -0.1166 0.0943 -0.1733 0.0412 111 N6 2px -0.0195 0.0391 -0.1360 -0.7553 -0.1874 -0.5433 0.3304 -0.1680 0.3540 -0.0911 112 N6 2pz -0.0206 -0.0117 0.0381 0.2473 0.0631 0.1756 -0.1107 0.0611 -0.1116 0.0161 113 N6 2pz 0.0606 -0.0130 -0.0809 -0.5412 -0.1124 -0.3350 0.2598 -0.2128 0.3382 -0.1495 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0277 0.0197 -0.1870 -0.0382 -0.0138 -0.0999 -0.3688 0.0201 0.0166 -0.0837 2 FE1 1s -0.1128 0.0818 -0.7992 -0.1624 -0.0586 -0.4154 -1.6012 0.0880 0.0727 -0.3658 3 FE1 1s 0.0847 -0.0625 0.7124 0.1421 0.0502 0.3048 1.4584 -0.0818 -0.0670 0.3371 4 FE1 1s -0.0090 -0.0335 -0.1951 -0.0384 -0.0076 0.4826 -0.2617 -0.0086 -0.0079 0.0717 5 FE1 1s -0.0706 -0.0842 -1.3014 -0.1400 -0.0355 -0.1531 1.2585 -0.2512 -0.0314 0.9772 6 FE1 1s -0.0111 0.0093 -0.0884 -0.0225 -0.0072 0.0247 0.0828 -0.0213 -0.0085 0.0827 7 FE1 2px -0.0071 0.0604 0.0143 -0.0406 -0.0185 -0.0034 0.0010 0.0004 -0.0053 -0.0012 8 FE1 2px -0.0756 0.6862 0.1714 -0.4938 -0.2203 -0.0421 0.0099 0.0131 -0.0625 -0.0119 9 FE1 2px 0.1009 -0.8442 -0.2212 0.6376 0.3011 0.0560 -0.0137 -0.0074 0.0895 0.0194 10 FE1 2px -0.0161 0.1627 0.1872 -0.5905 -0.1919 -0.0324 -0.0238 -0.2604 -0.2393 -0.1198 11 FE1 2px -0.0971 0.0312 0.0083 -0.0461 0.0268 -0.0042 0.0131 -0.0558 -0.0073 -0.0134 12 FE1 2pz 0.0048 -0.0003 0.0311 0.0030 -0.0006 0.0482 -0.0310 0.0029 -0.0001 -0.0064 13 FE1 2pz 0.0530 -0.0048 0.3861 0.0380 -0.0068 0.5851 -0.3667 0.0366 -0.0004 -0.0829 14 FE1 2pz -0.0633 0.0010 -0.5027 -0.0486 0.0097 -0.7716 0.5360 -0.0532 -0.0003 0.1245 15 FE1 2pz 0.0134 0.0600 0.6500 0.0970 0.0007 0.4917 -1.3594 0.1735 0.0523 -0.5846 16 FE1 2pz 0.0319 -0.0089 0.2783 0.0427 0.0128 -0.1070 -0.2386 0.0680 0.0161 -0.2671 17 FE1 3d0 0.0034 0.0034 0.0348 0.0031 0.0004 0.0417 -0.0282 0.0051 -0.0016 -0.0178 18 FE1 3d0 -0.0015 -0.0187 -0.1512 -0.0143 -0.0018 -0.0915 0.1108 -0.0298 -0.0008 0.1094 19 FE1 3d0 0.0066 0.0638 -0.0586 -0.0916 -0.0203 -0.0390 0.3704 -0.0223 -0.0289 0.0593 20 FE1 3d1+ 0.0675 -0.0623 -0.0086 0.0347 0.0164 0.0103 -0.0104 -0.0102 -0.0156 -0.0088 21 FE1 3d1+ -0.1548 0.2740 0.0331 -0.0942 -0.0844 -0.0235 0.0205 0.0625 0.0648 0.0337 22 FE1 3d1+ 0.0671 0.1135 -0.0050 0.1124 0.0688 0.0682 -0.0933 0.1079 0.0320 0.0026 23 FE1 3d2+ 0.1216 0.0989 0.0117 -0.0433 0.0029 -0.0023 -0.0038 -0.0033 0.0024 -0.0036 24 FE1 3d2+ -0.2989 -0.3212 -0.0371 0.1152 0.0180 0.0033 0.0178 -0.0135 -0.0230 0.0037 25 FE1 3d2+ 0.1362 0.0959 0.0121 0.0135 -0.0223 0.0304 -0.0542 -0.0808 -0.0248 -0.0489 26 FE1 4f0 -0.0701 0.0358 0.4109 0.1357 0.0509 0.2801 0.0246 0.0242 0.0003 -0.0891 27 FE1 4f1+ -0.0397 0.5711 -0.2001 0.6143 0.4310 0.0452 0.0168 -0.1139 -0.0758 -0.0463 28 FE1 4f2+ -0.0748 -0.2468 -0.0145 0.0593 0.0058 0.0168 -0.0263 -0.3255 -0.2371 -0.1626 29 FE1 4f3+ -0.0187 0.0172 -0.1014 -0.0222 -0.0090 -0.0599 -0.2217 -0.0410 -0.0197 0.1561 30 FE2 1s 0.0020 -0.0051 0.1444 0.0505 0.0196 -0.1941 0.0977 0.0113 0.0164 -0.0720 31 FE2 1s 0.0088 -0.0206 0.5973 0.2078 0.0810 -0.8107 0.4212 0.0517 0.0714 -0.3198 32 FE2 1s -0.0093 0.0155 -0.4644 -0.1544 -0.0607 0.6318 -0.3833 -0.0573 -0.0666 0.3214 33 FE2 1s -0.0128 -0.0121 -0.1815 -0.1069 -0.0407 0.6108 -0.0183 0.0329 0.0093 -0.1027 34 FE2 1s 0.0895 0.0782 1.3261 0.1784 0.0532 -0.3047 -1.0967 0.2698 0.0494 -1.0775 35 FE2 1s 0.0092 -0.0047 0.1151 0.0255 0.0054 0.0375 -0.1283 0.0213 0.0072 -0.0763 36 FE2 2px -0.0208 0.0173 -0.0032 0.0358 -0.0578 -0.0001 0.0012 0.0370 0.0170 0.0123 37 FE2 2px -0.2279 0.1889 -0.0369 0.4159 -0.6827 -0.0019 0.0145 0.4412 0.2026 0.1466 38 FE2 2px 0.2841 -0.2398 0.0455 -0.5129 0.8377 0.0022 -0.0183 -0.5848 -0.2692 -0.1936 39 FE2 2px -0.2848 -0.0092 -0.0638 0.3364 -0.1692 0.0180 0.0042 0.6269 0.2760 0.2034 40 FE2 2px -0.0580 -0.0175 -0.0136 0.0665 -0.0025 0.0033 -0.0008 0.0136 0.0024 0.0034 41 FE2 2pz 0.0035 -0.0010 0.0243 0.0090 0.0033 -0.0557 -0.0087 0.0044 0.0042 -0.0236 42 FE2 2pz 0.0393 -0.0123 0.2843 0.1060 0.0394 -0.6508 -0.1010 0.0511 0.0496 -0.2758 43 FE2 2pz -0.0475 0.0133 -0.3448 -0.1256 -0.0473 0.8110 0.1472 -0.0747 -0.0648 0.3838 44 FE2 2pz 0.0659 -0.0066 0.2905 0.0356 -0.0045 -0.1861 -0.6709 0.2005 0.0672 -0.7264 45 FE2 2pz 0.0205 0.0248 0.4041 0.0554 0.0121 0.1090 -0.4082 0.0727 0.0153 -0.2802 46 FE2 3d0 0.0337 -0.0068 -0.0644 -0.0125 -0.0042 -0.0119 -0.0159 -0.0142 -0.0017 0.0483 47 FE2 3d0 -0.0772 0.0180 0.1959 0.0328 0.0085 0.0796 -0.0069 0.0459 0.0052 -0.1519 48 FE2 3d0 0.0693 -0.0232 -0.0141 -0.0013 0.0008 0.0732 -0.2687 0.0379 0.0221 -0.1596 49 FE2 3d1+ -0.1318 0.0276 0.0015 0.0379 -0.0645 0.0010 0.0013 0.0105 -0.0161 0.0007 50 FE2 3d1+ 0.3057 -0.1309 -0.0053 -0.1309 0.2774 -0.0037 -0.0025 -0.0450 0.0259 -0.0080 51 FE2 3d1+ -0.2890 0.0062 -0.0023 0.0732 0.1174 0.0363 -0.0429 0.1173 -0.0008 0.0167 52 FE2 3d2+ 0.2330 -0.0008 -0.0176 0.0567 -0.0723 0.0003 0.0013 0.0361 0.0542 0.0170 53 FE2 3d2+ -0.5642 -0.0411 0.0442 -0.1649 0.2561 0.0014 -0.0080 -0.1081 -0.1531 -0.0505 54 FE2 3d2+ 0.2999 0.0565 -0.0477 0.0915 -0.0708 -0.0297 0.0460 0.1240 0.1575 0.0689 55 FE2 4f0 0.0023 -0.0050 -0.3107 -0.1012 -0.0197 0.1688 0.4660 -0.0252 -0.0478 0.1234 56 FE2 4f1+ -0.0462 0.0693 0.0001 0.0506 -0.2857 0.0295 0.0211 -0.7207 0.5838 -0.1124 57 FE2 4f2+ 0.1323 0.0492 -0.0054 0.1546 -0.4538 -0.0214 -0.0002 -0.2856 -0.7110 -0.1468 58 FE2 4f3+ -0.0029 -0.0046 0.2373 0.0759 0.0391 -0.1687 -0.1724 -0.2443 -0.1029 0.8579 59 H1 1s -0.0688 0.0403 0.0156 -0.0149 -0.0527 -0.0339 -0.0150 0.0311 0.0042 0.0149 60 H1 1s -0.0510 0.0835 0.0473 0.1211 0.0213 0.0804 -0.0928 -0.1043 0.0246 -0.0125 61 H23 1s 0.0937 -0.0430 -0.0075 0.0303 0.0567 -0.0525 -0.0387 -0.0385 -0.0024 0.0020 62 H23 1s 0.0259 -0.0527 0.1654 -0.0682 -0.0094 0.0829 -0.1219 0.0954 -0.0302 0.0600 63 O1 1s 0.1791 0.3552 0.0560 0.0294 -0.2660 -0.2771 -0.0128 0.1027 0.0719 0.0233 64 O1 1s 0.3011 0.4624 0.1061 0.0642 -0.3137 -0.2902 -0.0595 0.0834 0.0691 0.0786 65 O1 2px -0.0201 0.1064 0.0294 0.0219 -0.0903 -0.1121 -0.0347 0.0300 0.0237 0.0007 66 O1 2px 0.0645 -0.3697 -0.1141 -0.1039 0.2722 0.1940 0.1413 -0.0501 -0.0739 -0.0583 67 O1 2px 0.1192 -0.1246 -0.0797 -0.0723 0.0633 0.0074 0.0957 -0.0157 -0.0549 0.0173 68 O1 2pz 0.0290 -0.0528 0.1153 0.0594 -0.0579 0.0002 -0.0084 -0.0161 -0.0007 -0.0448 69 O1 2pz -0.0810 0.1510 -0.2045 -0.1062 0.1693 0.0018 0.0135 0.1150 0.0575 0.0814 70 O1 2pz 0.0472 -0.0646 0.1099 0.1839 -0.0861 -0.0914 0.0717 0.1507 0.0729 0.0118 71 O1 3d0 0.2862 0.1248 -0.0351 0.0616 -0.0288 -0.1104 0.0815 -0.0204 0.0505 -0.0580 72 O1 3d1+ 0.0018 -0.2911 0.2272 0.4391 -0.1884 -0.0133 0.1289 0.1163 0.0758 -0.0096 73 O1 3d2+ -0.0467 0.1789 0.0264 -0.0346 -0.1861 -0.2232 -0.0252 0.1286 0.0372 -0.0151 74 O23 1s -0.2882 -0.2877 0.0359 0.0184 0.2966 -0.5263 -0.0330 -0.1198 -0.0542 -0.0620 75 O23 1s -0.4446 -0.3587 0.1454 0.0127 0.3522 -0.5544 -0.1200 -0.1453 -0.0729 0.0434 76 O23 2px 0.1327 0.0919 -0.0039 -0.0428 -0.1097 0.1020 0.0419 0.0686 0.0273 0.0300 77 O23 2px -0.2586 -0.2463 0.0556 0.1078 0.2829 -0.1693 -0.1605 -0.1729 -0.0697 -0.0174 78 O23 2px 0.4698 0.0166 0.0525 0.0860 0.0091 -0.0177 -0.0907 0.0027 0.0292 -0.0168 79 O23 2py -0.0838 0.0567 -0.0286 0.0008 -0.0611 0.1986 0.0511 -0.0010 -0.0033 0.0130 80 O23 2py 0.1883 -0.2349 0.1607 -0.0282 0.2016 -0.3527 -0.2194 -0.0103 -0.0350 0.0627 81 O23 2py -0.1683 -0.1298 0.1543 -0.0121 0.0948 -0.0165 -0.1673 0.0039 -0.0522 -0.0471 82 O23 2pz -0.0165 0.0323 0.2440 0.0381 0.0933 0.0090 -0.0313 0.0425 0.0108 -0.0715 83 O23 2pz 0.0580 -0.0966 -0.4170 -0.0850 -0.2437 -0.0196 0.0613 -0.1376 -0.0689 0.0461 84 O23 2pz -0.0514 0.1483 0.4098 -0.1698 0.1044 -0.0762 -0.0605 -0.1206 -0.1050 -0.1966 85 O23 3d2- -0.4289 -0.1803 -0.0494 0.1111 0.1893 -0.3355 -0.0763 -0.1234 -0.0545 -0.1300 86 O23 3d1- -0.2303 -0.0968 -0.5698 0.0487 -0.2220 0.0672 -0.2282 -0.0069 -0.0337 0.0825 87 O23 3d0 -0.4010 -0.1146 -0.0175 -0.0599 0.0382 -0.2369 0.1680 0.0589 -0.0313 -0.1054 88 O23 3d1+ 0.2394 -0.3093 -0.4107 0.3065 -0.1507 0.0633 -0.1460 0.1858 0.1721 0.1222 89 O23 3d2+ -0.8402 0.0622 0.0263 0.0102 -0.0878 0.1947 0.0588 -0.0115 -0.0989 0.0518 90 N12 1s -0.0014 -0.0282 -0.0131 0.0193 0.0081 -0.0008 0.0128 -0.0048 0.0014 0.0027 91 N12 2px -0.0200 0.0661 0.0315 -0.0516 -0.0267 0.0119 -0.0444 0.0047 -0.0069 -0.0165 92 N12 2px -0.0671 -0.0501 0.0444 -0.0112 0.0271 0.0969 -0.1421 0.0026 0.0008 -0.0591 93 N12 2py 0.0288 0.1031 0.0465 -0.0681 -0.0279 0.0250 -0.0808 0.0140 0.0003 -0.0258 94 N12 2py 0.0556 0.0437 0.1082 -0.0268 -0.0278 0.2059 -0.3089 0.0219 -0.0128 -0.1273 95 N12 2pz 0.0004 0.0874 0.0383 -0.0516 -0.0257 0.0400 -0.1039 0.0147 0.0022 -0.0271 96 N12 2pz -0.0160 -0.0241 0.0874 0.0123 -0.0052 0.1238 -0.3055 -0.0026 -0.0013 -0.0682 97 N3 1s -0.0037 0.0240 -0.0009 -0.0134 -0.0046 -0.0064 0.0147 0.0026 -0.0008 0.0041 98 N3 2px 0.0015 0.0409 0.0048 -0.0360 -0.0143 -0.0036 0.0106 -0.0019 -0.0068 0.0020 99 N3 2px 0.0266 -0.0065 -0.0183 -0.0516 -0.0195 -0.0690 0.0826 -0.0348 -0.0242 0.0366 100 N3 2pz 0.0094 -0.1356 -0.0093 0.0887 0.0357 0.0448 -0.0850 0.0001 0.0071 -0.0228 101 N3 2pz -0.0243 0.0215 0.0178 0.0638 0.0220 0.0651 -0.1329 0.0290 0.0226 -0.0205 102 N45 1s -0.0139 -0.0020 0.0033 -0.0103 0.0184 0.0164 -0.0012 -0.0053 -0.0014 -0.0092 103 N45 2px -0.0233 0.0133 -0.0176 0.0304 -0.0537 -0.0163 0.0118 0.0377 0.0153 0.0245 104 N45 2px -0.1904 -0.0346 -0.0312 -0.0077 0.0350 0.1381 0.0377 -0.0355 -0.0327 0.0336 105 N45 2py 0.0746 0.0132 -0.0322 0.0451 -0.0761 -0.0279 0.0181 0.0352 0.0183 0.0327 106 N45 2py 0.0479 0.0218 -0.0728 0.0025 -0.0649 0.2027 0.1068 0.0652 0.0529 0.1157 107 N45 2pz -0.0134 -0.0162 0.0064 -0.0365 0.0601 0.0046 -0.0229 -0.0222 -0.0103 -0.0286 108 N45 2pz 0.1665 -0.0190 0.0111 -0.0179 0.0099 -0.1656 -0.1052 -0.0316 -0.0217 -0.0970 109 N6 1s 0.0095 0.0041 0.0016 0.0069 -0.0174 0.0062 -0.0007 0.0071 0.0027 -0.0019 110 N6 2px 0.0373 0.0243 0.0095 0.0554 -0.0870 0.0139 -0.0094 0.0545 0.0248 0.0055 111 N6 2px -0.0346 -0.0042 0.0237 0.0449 -0.0345 -0.1210 -0.0448 0.0876 0.0393 -0.0170 112 N6 2pz 0.0114 0.0197 0.0000 0.0320 -0.0593 0.0007 -0.0096 0.0276 0.0134 -0.0024 113 N6 2pz -0.0991 -0.0028 0.0042 0.0376 -0.0046 -0.0615 -0.0647 0.0635 0.0310 -0.0279 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2353 0.0297 0.1705 -0.0919 0.0045 0.0059 -0.0316 0.0016 0.1305 0.0594 2 FE1 1s -1.0497 0.1321 0.7550 -0.4155 0.0307 0.0331 -0.1887 0.0085 0.7114 0.3230 3 FE1 1s 1.0560 -0.1312 -0.7278 0.4260 -0.0784 -0.0604 0.3905 -0.0123 -1.0319 -0.4461 4 FE1 1s -0.6298 0.0785 0.4334 -0.4896 0.1771 0.1492 -1.4727 0.2187 1.4366 0.9347 5 FE1 1s 0.0156 -0.0515 -1.0182 -1.8824 1.2809 0.4466 -2.3869 -0.4830 2.1052 -0.0428 6 FE1 1s -0.0056 0.0115 -0.0595 -0.1682 -0.0368 -0.0170 -0.0252 -0.0016 -0.0219 0.0372 7 FE1 2px 0.0029 0.0194 -0.0003 -0.0001 -0.0107 0.0062 -0.0033 -0.0061 0.0026 -0.0032 8 FE1 2px 0.0339 0.2345 -0.0021 -0.0027 -0.1386 0.0809 -0.0732 -0.1034 0.0711 -0.0833 9 FE1 2px -0.0497 -0.3285 0.0044 0.0030 0.2790 -0.1463 0.1477 0.1836 -0.1525 0.1361 10 FE1 2px 0.0835 0.4009 -0.0150 0.0046 -1.4284 0.3505 -0.6620 -0.0003 0.9514 -0.0782 11 FE1 2px -0.0117 -0.0285 -0.0028 0.0041 0.1213 0.1435 -0.0692 -0.1461 0.0955 -0.2181 12 FE1 2pz -0.0024 -0.0009 0.0176 0.0036 -0.0008 -0.0003 0.0002 0.0010 -0.0059 -0.0013 13 FE1 2pz -0.0386 -0.0110 0.2207 0.0459 -0.0088 -0.0038 0.0079 0.0217 -0.1037 -0.0103 14 FE1 2pz 0.0425 0.0165 -0.3221 -0.0825 0.0309 0.0138 -0.0588 -0.0403 0.2609 0.0428 15 FE1 2pz 0.0455 -0.0335 0.7473 0.6942 -0.3853 -0.2027 1.5985 0.0406 -1.8288 -0.6653 16 FE1 2pz 0.0334 -0.0094 0.2232 0.6538 -0.1225 -0.0399 0.3442 0.1040 -0.3428 -0.0721 17 FE1 3d0 0.0025 0.0020 0.0435 0.0291 -0.0504 -0.0207 0.1094 0.0028 -0.0945 -0.0187 18 FE1 3d0 -0.0181 -0.0056 -0.1619 -0.1678 0.1948 0.0859 -0.5180 -0.0073 0.4377 0.1199 19 FE1 3d0 0.0046 0.0574 -0.2068 -0.0434 -0.4348 -0.1427 0.5869 0.0040 -0.3160 0.0131 20 FE1 3d1+ 0.0077 0.0219 0.0046 0.0015 -0.1994 -0.0227 -0.0497 0.0161 0.0590 -0.0075 21 FE1 3d1+ -0.0281 -0.0583 -0.0038 -0.0059 0.8061 0.1219 0.2336 -0.2027 -0.3095 -0.0594 22 FE1 3d1+ -0.0394 -0.0229 0.0699 -0.0213 -0.2371 -0.2062 0.0918 0.0609 -0.2250 -0.2485 23 FE1 3d2+ 0.0010 0.0392 0.0060 -0.0048 0.1550 0.0134 0.0136 0.0098 0.0042 -0.0454 24 FE1 3d2+ 0.0062 -0.1014 -0.0244 0.0176 -0.6193 -0.0931 -0.0821 0.0348 0.0385 0.2299 25 FE1 3d2+ -0.0477 0.0642 0.0625 -0.0401 0.7471 0.7777 -0.1669 -0.0841 0.4301 -0.7283 26 FE1 4f0 -0.0541 -0.0021 0.0814 0.1118 0.0194 0.0074 -0.0273 0.0036 0.0127 -0.0120 27 FE1 4f1+ 0.0197 0.0709 -0.0091 0.0051 -0.0844 -0.0110 -0.0180 0.0709 0.0346 0.0569 28 FE1 4f2+ 0.1461 0.8179 0.0084 -0.0165 0.1419 -0.0170 0.0336 -0.0381 -0.0640 -0.0118 29 FE1 4f3+ 0.8248 -0.1471 0.4166 0.0507 0.0323 0.0116 -0.0440 -0.0042 0.0749 0.0133 30 FE2 1s -0.0115 -0.0052 0.1912 -0.3910 -0.0275 -0.0131 0.1498 -0.0076 -0.0615 -0.0644 31 FE2 1s -0.0459 -0.0234 0.8345 -1.7256 -0.1326 -0.0649 0.7755 -0.0366 -0.3463 -0.3535 32 FE2 1s 0.0254 0.0244 -0.7769 1.6468 0.1558 0.0790 -0.9540 0.0277 0.5753 0.5127 33 FE2 1s 0.1293 -0.0478 0.3599 -0.8513 -0.0675 -0.0485 0.9857 0.1069 -1.3564 -0.9242 34 FE2 1s 0.0244 0.0400 0.8068 2.3800 -1.1193 -0.4041 1.9913 0.3588 -2.0630 -0.1684 35 FE2 1s 0.0043 -0.0101 0.0789 0.0917 -0.0009 0.0037 0.1181 0.0083 0.0050 0.0050 36 FE2 2px 0.0027 0.0194 0.0011 0.0002 0.0096 -0.0117 0.0016 -0.0024 -0.0029 0.0003 37 FE2 2px 0.0333 0.2388 0.0126 0.0029 0.1240 -0.2093 0.0175 -0.0490 -0.0342 0.0165 38 FE2 2px -0.0430 -0.3095 -0.0166 -0.0026 -0.2120 0.3911 -0.0400 0.0463 0.0719 -0.0578 39 FE2 2px 0.0296 0.1567 0.0085 -0.0046 0.4520 -1.7332 0.3052 0.9271 -0.3426 0.7361 40 FE2 2px 0.0016 -0.0165 -0.0016 0.0068 0.0092 -0.0486 0.0690 -0.1227 -0.0757 0.0579 41 FE2 2pz -0.0061 0.0009 0.0145 0.0454 -0.0018 -0.0009 0.0069 -0.0004 -0.0016 -0.0018 42 FE2 2pz -0.0736 0.0111 0.1767 0.5623 -0.0201 -0.0113 0.1267 -0.0092 -0.0223 -0.0350 43 FE2 2pz 0.0930 -0.0144 -0.2332 -0.7935 0.0424 0.0236 -0.2563 0.0125 0.0977 0.0955 44 FE2 2pz 0.0513 -0.0170 0.4022 1.7287 -0.2143 -0.1393 0.9764 0.1303 -1.7544 -0.8617 45 FE2 2pz 0.0132 -0.0011 0.2545 0.3486 -0.3032 -0.1074 0.6363 0.0786 -0.4761 0.0184 46 FE2 3d0 -0.0016 0.0014 -0.0543 -0.0847 0.0108 0.0061 -0.0159 -0.0137 0.1043 0.0366 47 FE2 3d0 0.0228 -0.0078 0.1894 0.2617 -0.0574 -0.0290 0.1001 0.0613 -0.5039 -0.1674 48 FE2 3d0 -0.0332 -0.0072 -0.0996 0.3035 0.1094 0.0044 0.2122 -0.1706 0.5572 -0.1318 49 FE2 3d1+ -0.0005 0.0057 0.0020 0.0004 -0.0238 0.2440 0.0140 -0.0548 -0.0209 -0.0044 50 FE2 3d1+ 0.0007 -0.0467 -0.0086 0.0004 0.0541 -0.9858 -0.0470 0.3906 0.1034 0.1135 51 FE2 3d1+ -0.0356 -0.0576 0.0468 -0.0174 0.1794 0.4711 0.2445 0.3783 -0.3772 0.5843 52 FE2 3d2+ 0.0088 0.0505 -0.0001 -0.0014 -0.0452 0.1194 0.0117 0.0137 -0.0084 -0.0376 53 FE2 3d2+ -0.0265 -0.1563 0.0019 0.0032 0.1278 -0.5154 -0.0451 0.0540 0.0471 0.1962 54 FE2 3d2+ 0.0264 0.0597 -0.0320 0.0130 0.1955 0.2731 0.2741 0.3881 -0.2101 -0.3583 55 FE2 4f0 -0.2704 0.0607 0.6962 0.2178 -0.0220 -0.0085 0.0404 -0.0057 -0.0040 0.0037 56 FE2 4f1+ -0.0216 -0.1132 0.0091 0.0148 0.0000 -0.0627 0.0047 0.0875 0.0060 0.0579 57 FE2 4f2+ -0.0579 -0.3228 -0.0120 -0.0061 0.0400 -0.1010 0.0120 0.0879 0.0009 0.0271 58 FE2 4f3+ -0.2073 0.0770 0.0179 0.0505 -0.0083 -0.0038 0.0193 0.0020 -0.0431 -0.0256 59 H1 1s 0.0049 0.0273 0.0040 -0.0096 0.0414 -0.0164 0.4621 -0.8538 0.2447 0.5890 60 H1 1s 0.0043 -0.1015 -0.0008 -0.0349 -0.1392 -0.3196 0.1710 -0.8010 -0.0519 -1.3667 61 H23 1s 0.0025 -0.0271 0.0061 -0.0153 -0.0909 -0.0178 1.0528 0.5999 0.9355 -0.5008 62 H23 1s 0.0844 0.0866 -0.0379 -0.0888 0.0674 0.2592 0.6624 0.6507 -0.0282 1.4062 63 O1 1s 0.0118 0.1000 0.0374 -0.0180 0.3332 0.5952 0.0953 -0.0301 -0.4247 0.1111 64 O1 1s 0.0559 0.0366 0.0371 -0.0415 0.4929 0.9447 0.2055 -0.0711 -0.8031 0.3537 65 O1 2px -0.0036 0.0263 0.0334 -0.0237 0.0016 0.0107 0.1560 -0.3769 -0.0255 -0.2442 66 O1 2px -0.0300 -0.0240 -0.0682 0.0870 -0.2343 -0.2822 -0.7155 1.5070 0.1417 0.6761 67 O1 2px 0.0254 -0.0354 -0.0506 0.1138 -0.3762 -0.2654 0.0101 0.3859 -0.0736 0.4374 68 O1 2pz -0.0111 0.0232 0.0588 0.0610 -0.1202 0.1650 -0.1120 -0.1265 0.2418 0.0308 69 O1 2pz 0.0519 -0.0998 -0.0825 -0.1073 0.5492 -0.6863 0.5278 0.4142 -0.9431 -0.1081 70 O1 2pz 0.0346 0.0420 -0.0101 0.2375 -0.1179 -0.6670 0.6527 0.0569 -0.5042 0.3678 71 O1 3d0 -0.0183 0.0053 -0.0291 0.0801 0.0600 0.0506 0.1557 -0.3608 0.0398 0.0967 72 O1 3d1+ 0.0309 0.0277 0.1232 -0.0110 -0.3903 0.3274 -0.1632 -0.0345 0.1714 0.0272 73 O1 3d2+ -0.0361 0.1199 0.0717 -0.0715 0.1377 0.2413 -0.2232 0.4770 -0.1773 -0.1440 74 O23 1s 0.0234 -0.0679 0.0418 -0.0194 -0.5712 -0.6682 -0.4153 0.1228 -0.1802 0.0470 75 O23 1s 0.1607 -0.0126 0.0295 -0.0625 -0.8998 -1.0717 -0.7060 0.2412 -0.2878 -0.0180 76 O23 2px 0.0243 0.1031 -0.0291 0.0141 -0.0846 -0.1042 -0.2099 -0.0650 -0.1177 0.0769 77 O23 2px 0.0006 -0.2346 0.0535 -0.0651 0.1124 0.1608 0.7717 0.3061 0.4385 -0.2126 78 O23 2px -0.0243 -0.0521 0.0508 -0.1432 0.2315 0.4124 0.0982 0.3713 -0.1349 -0.1003 79 O23 2py -0.0060 -0.0333 -0.0442 0.0445 0.1218 0.1116 -0.2743 -0.3145 -0.1204 -0.4012 80 O23 2py 0.1266 0.0916 0.0669 -0.1482 -0.5930 -0.5637 1.0943 1.2134 0.6178 1.2456 81 O23 2py -0.0082 -0.0331 0.0558 -0.1837 -0.4539 -0.5094 -0.0290 0.1030 0.0570 0.5598 82 O23 2pz -0.0444 -0.0312 0.1310 0.1186 0.1895 -0.1285 -0.0020 0.0910 0.1947 0.0789 83 O23 2pz 0.1917 0.0985 -0.2105 -0.1963 -0.8176 0.5471 0.1900 -0.3104 -0.7527 -0.4476 84 O23 2pz -0.0597 0.0340 0.1468 0.4010 -0.7328 0.4039 0.7822 0.1145 -0.4422 -0.3897 85 O23 3d2- -0.1320 -0.2396 0.1254 -0.1126 -0.0391 -0.1071 -0.5420 -0.3511 -0.4333 0.0751 86 O23 3d1- -0.0071 0.0782 -0.2176 0.0440 -0.5083 0.3355 0.1156 -0.0522 -0.1271 -0.1692 87 O23 3d0 -0.0314 0.0071 -0.0709 0.1627 -0.0532 -0.0573 0.2995 0.2644 0.3599 -0.1105 88 O23 3d1+ -0.0301 -0.0345 -0.1073 0.0169 -0.0062 0.0137 0.1120 0.0090 -0.1204 -0.0691 89 O23 3d2+ 0.0158 -0.1935 -0.0784 0.0678 0.1299 0.2475 0.3685 0.0794 0.1434 -0.1174 90 N12 1s -0.0064 -0.0086 -0.0057 -0.0081 0.0223 0.0182 -0.0165 0.0005 0.0016 -0.0142 91 N12 2px -0.0142 0.0321 0.0345 0.0066 -0.0459 0.0238 -0.1585 -0.0111 0.2689 -0.1063 92 N12 2px -0.0624 -0.0282 0.0802 0.0259 -0.0508 -0.1190 0.1346 0.0471 -0.1327 0.1353 93 N12 2py -0.0279 0.0353 0.0614 0.0120 -0.0370 -0.0335 -0.0972 -0.0010 0.0749 0.1510 94 N12 2py -0.1332 0.0657 0.1959 0.0165 -0.0740 0.1325 0.1205 0.0400 -0.0644 -0.1439 95 N12 2pz -0.0231 0.0250 0.0548 0.0085 -0.0507 -0.0338 0.2005 -0.0465 -0.2351 -0.1179 96 N12 2pz -0.0915 0.0290 0.1691 -0.0316 -0.0269 0.0729 -0.0733 0.0321 0.0091 0.0870 97 N3 1s 0.0005 0.0085 -0.0063 -0.0038 -0.0052 -0.0110 -0.0255 -0.0067 0.0142 0.0012 98 N3 2px 0.0089 0.0247 -0.0135 -0.0034 -0.1319 -0.0599 0.0733 0.0700 -0.1000 0.1524 99 N3 2px 0.0481 0.0195 -0.0689 -0.0308 0.0530 0.0896 -0.0849 0.0452 0.1394 0.0492 100 N3 2pz -0.0358 -0.0490 0.0494 0.0070 0.0787 0.0320 0.0536 0.0575 -0.0092 0.0586 101 N3 2pz -0.0709 -0.0209 0.0885 -0.0272 0.0816 -0.0654 -0.0913 -0.0077 -0.0012 0.0245 102 N45 1s -0.0022 -0.0070 0.0066 -0.0119 0.0116 0.0162 0.0058 0.0071 -0.0082 -0.0170 103 N45 2px 0.0063 0.0213 -0.0025 -0.0357 0.0041 -0.1001 0.0284 0.1237 -0.0711 -0.0579 104 N45 2px -0.0151 -0.0373 -0.0017 -0.3059 -0.0203 0.1971 0.0119 0.0052 0.0672 0.2008 105 N45 2py 0.0101 0.0315 -0.0046 -0.0633 -0.0140 -0.0448 -0.0264 -0.0699 -0.0515 0.0331 106 N45 2py 0.0119 0.0430 -0.0414 -0.5184 0.1153 -0.0597 0.0451 0.1093 0.2498 -0.0969 107 N45 2pz -0.0078 -0.0220 0.0023 0.0687 0.0054 0.0342 0.0226 0.1124 -0.1560 0.0163 108 N45 2pz -0.0220 -0.0002 -0.0978 0.5133 -0.1060 -0.0047 0.0099 -0.1325 0.2775 -0.0770 109 N6 1s 0.0013 0.0063 0.0034 -0.0046 -0.0131 -0.0119 -0.0047 -0.0059 -0.0039 0.0095 110 N6 2px 0.0034 0.0373 0.0049 0.0371 -0.0075 -0.0783 -0.0179 -0.0112 0.0532 0.0773 111 N6 2px 0.0094 0.0309 0.0033 0.3027 -0.0014 -0.0005 0.0842 0.1885 -0.2162 0.0295 112 N6 2pz 0.0019 0.0223 0.0033 0.0343 -0.0053 -0.0354 -0.0228 -0.0934 -0.0388 -0.1258 113 N6 2pz -0.0203 0.0146 -0.0302 0.2355 0.1326 -0.0151 0.0566 0.0508 0.0671 0.0337 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0636 -0.0234 0.0536 -0.1608 0.0383 -0.0367 0.0226 0.0578 -0.1339 -0.0518 2 FE1 1s 0.3480 -0.1273 0.3076 -0.8904 0.2178 -0.2208 0.1321 0.3473 -0.8193 -0.3212 3 FE1 1s -0.4942 0.1655 -0.5093 1.1952 -0.3139 0.3875 -0.1898 -0.5352 1.2380 0.5304 4 FE1 1s 0.8147 -0.4574 1.3062 -3.0473 0.9114 -1.1965 0.7577 1.5533 -4.5262 -1.0267 5 FE1 1s 1.2740 0.5444 -0.2762 -2.5799 -1.6856 -0.3500 -1.5929 -1.0420 -0.3185 1.2968 6 FE1 1s 0.1171 0.0156 -0.1235 -0.5104 -0.0373 -0.1694 -0.0583 0.0431 -0.0837 -0.0376 7 FE1 2px -0.0007 -0.0010 0.0000 0.0000 0.0012 0.0003 0.0032 -0.0004 0.0007 -0.0050 8 FE1 2px -0.0239 0.0535 0.0182 -0.0016 -0.0239 0.0332 0.0269 0.0033 0.0033 0.1216 9 FE1 2px 0.0861 -0.0852 -0.0168 0.0028 0.0446 -0.0660 -0.0555 0.0149 -0.0074 -0.2341 10 FE1 2px -1.1614 -0.0357 -0.3834 0.0034 0.1526 0.2239 -0.2298 -0.3676 -0.0044 1.0784 11 FE1 2px 0.0487 0.1863 0.0822 0.0207 -0.0396 0.0964 -0.2602 0.0259 -0.0445 0.5354 12 FE1 2pz -0.0028 0.0001 -0.0003 0.0032 -0.0004 0.0011 -0.0006 0.0000 -0.0033 -0.0011 13 FE1 2pz -0.0513 -0.0106 -0.0012 0.1245 0.0224 -0.0242 0.0186 -0.0251 0.0290 0.0451 14 FE1 2pz 0.1297 0.0158 0.0349 -0.2673 -0.0304 -0.0015 -0.0314 0.0715 -0.0899 -0.1242 15 FE1 2pz -1.2971 -0.0157 -0.4043 1.8665 -0.1665 1.0133 -0.0470 -0.6903 1.2740 0.9689 16 FE1 2pz -0.5376 -0.1839 0.5185 0.8278 0.3678 0.4883 0.3660 0.2208 -0.0758 -0.1360 17 FE1 3d0 -0.0301 0.0002 -0.0577 0.0126 0.0018 0.0107 0.0054 0.0004 0.0006 0.0020 18 FE1 3d0 0.2117 0.0087 0.1657 -0.1254 0.0069 -0.0788 -0.0110 0.0124 -0.0262 -0.0228 19 FE1 3d0 0.2572 0.0519 -0.3738 -0.7769 0.0236 -0.7251 -0.0335 0.3223 -0.0814 -0.6485 20 FE1 3d1+ -0.0797 0.0320 -0.0280 -0.0042 -0.0780 -0.0038 -0.0455 -0.0273 -0.0176 -0.0344 21 FE1 3d1+ 0.4427 -0.1253 0.1508 0.0107 0.2941 0.0111 0.2997 0.1272 0.0739 0.1879 22 FE1 3d1+ 0.2659 0.3002 -0.0097 -0.0781 -1.0838 -0.2340 -0.2958 0.5273 -0.1217 -0.5109 23 FE1 3d2+ -0.0325 -0.0043 -0.0412 -0.0114 -0.0376 -0.0159 0.0514 0.0035 -0.0037 0.0238 24 FE1 3d2+ 0.0312 0.0211 0.1256 0.0511 0.1665 0.0634 -0.2589 -0.0367 0.0117 -0.1360 25 FE1 3d2+ -0.7687 0.0663 -0.5397 -0.1934 -0.7973 -0.1032 0.3712 0.0660 -0.0541 0.2342 26 FE1 4f0 -0.0462 -0.0123 0.0921 0.0365 0.0088 0.0191 0.0074 0.0144 -0.0415 -0.0170 27 FE1 4f1+ -0.0542 -0.0017 -0.0083 0.0038 0.0195 0.0098 -0.0081 -0.0162 0.0051 0.0151 28 FE1 4f2+ 0.1023 -0.0186 0.0418 0.0043 -0.0093 -0.0011 -0.0030 0.0039 -0.0045 0.0126 29 FE1 4f3+ 0.0209 -0.0007 0.0422 -0.0034 0.0039 -0.0137 -0.0022 0.0119 -0.0050 -0.0270 30 FE2 1s -0.1551 -0.0214 0.1359 0.1568 0.0057 0.0844 0.0148 0.0135 -0.1166 0.0002 31 FE2 1s -0.8543 -0.1205 0.7615 0.8743 0.0316 0.4638 0.0851 0.0817 -0.7187 0.0021 32 FE2 1s 1.2473 0.1856 -1.1508 -1.2183 -0.0390 -0.5633 -0.1179 -0.1230 1.0627 -0.0119 33 FE2 1s -2.6076 -0.4540 2.5738 2.9625 0.4154 1.2005 0.6138 0.5854 -3.8287 0.1908 34 FE2 1s -0.9550 -0.2259 -0.2627 2.7460 1.0419 -0.0243 0.8883 0.2714 3.5994 -1.2193 35 FE2 1s -0.0676 -0.0247 0.0068 0.5091 0.0687 0.1657 0.0990 -0.0580 0.0909 0.0607 36 FE2 2px 0.0038 0.0011 0.0018 -0.0001 -0.0021 -0.0001 0.0023 -0.0027 -0.0008 0.0070 37 FE2 2px 0.0246 0.0365 0.0068 -0.0008 -0.0314 -0.0145 0.0656 0.0908 0.0170 -0.1323 38 FE2 2px -0.0602 -0.0955 -0.0300 0.0004 0.0868 0.0258 -0.1349 -0.1656 -0.0294 0.2600 39 FE2 2px 0.2912 0.7883 0.2708 0.0248 -0.4983 -0.1291 0.1086 0.5802 0.0403 -1.1705 40 FE2 2px -0.0254 -0.0758 -0.1064 0.0191 0.1880 -0.0834 -0.0383 0.4373 0.1128 -0.6965 41 FE2 2pz -0.0038 -0.0004 0.0026 0.0030 -0.0003 -0.0003 -0.0003 -0.0008 0.0018 0.0001 42 FE2 2pz -0.0774 -0.0081 0.0436 0.1024 -0.0047 0.0943 0.0012 -0.0006 0.0033 0.0023 43 FE2 2pz 0.2189 0.0289 -0.1580 -0.2436 0.0100 -0.1620 -0.0041 0.0009 0.0154 -0.0052 44 FE2 2pz -2.1447 -0.3297 1.6098 2.1091 0.0763 0.4700 0.1882 -0.0562 -0.5327 0.4043 45 FE2 2pz -0.1248 -0.0442 -0.3619 1.2141 0.2606 -0.0685 0.2808 -0.1004 0.9525 -0.0729 46 FE2 3d0 0.0909 0.0192 -0.0791 0.0138 0.0055 0.0147 0.0018 0.0077 -0.0181 -0.0080 47 FE2 3d0 -0.4066 -0.0786 0.2914 0.0285 -0.0239 -0.0371 0.0034 -0.0517 0.0657 0.0745 48 FE2 3d0 -0.0999 0.1616 0.0522 1.6724 0.0154 0.3291 -0.0988 0.0162 0.0076 0.1378 49 FE2 3d1+ 0.0187 -0.0486 -0.0084 0.0056 -0.0402 -0.0042 0.0175 0.0366 0.0046 -0.0306 50 FE2 3d1+ -0.1180 0.2375 0.0274 -0.0125 0.1405 0.0170 -0.1762 -0.1538 -0.0378 0.1811 51 FE2 3d1+ 0.2687 0.0627 0.1262 0.0215 -1.4413 -0.1318 0.4085 0.1054 -0.1140 -0.9166 52 FE2 3d2+ 0.0267 0.0706 0.0244 -0.0103 0.0619 0.0033 0.0358 -0.0174 0.0098 -0.0131 53 FE2 3d2+ -0.1293 -0.2244 -0.0895 0.0409 -0.2589 -0.0127 -0.1890 0.0278 -0.0545 0.0642 54 FE2 3d2+ 0.4921 1.1020 0.3753 -0.0977 0.7959 0.0353 0.4923 0.3308 0.1837 0.0786 55 FE2 4f0 0.0235 0.0126 -0.0729 0.0545 -0.0006 0.0130 -0.0013 -0.0142 0.0422 0.0130 56 FE2 4f1+ -0.0187 0.0199 0.0014 0.0045 -0.0389 0.0004 -0.0102 0.0019 -0.0030 -0.0063 57 FE2 4f2+ -0.0020 0.0831 0.0156 -0.0036 -0.0225 0.0001 0.0060 0.0030 -0.0042 0.0023 58 FE2 4f3+ -0.0582 -0.0119 0.0627 0.0066 -0.0061 -0.0061 -0.0055 -0.0007 0.0044 -0.0006 59 H1 1s -0.1960 0.3785 0.2679 -0.1280 -0.1701 -0.2543 0.2213 -0.1134 0.1609 0.1801 60 H1 1s 1.0110 -0.4687 -0.5582 -0.4039 -0.2412 1.2364 0.3986 0.0776 0.8273 -0.2548 61 H23 1s 0.1646 -0.5175 0.2836 -0.1579 0.0085 -0.5575 -0.2936 -0.1261 0.3048 0.0340 62 H23 1s -0.3639 0.7392 -1.5452 -0.8175 -0.1936 2.3609 -0.8569 -0.6607 1.3420 0.2996 63 O1 1s 0.3421 -0.1352 -0.5112 0.2261 0.4126 -0.3748 -0.3780 0.1020 -0.0073 0.2483 64 O1 1s 0.6208 -0.2752 -1.0005 0.3961 0.8481 -0.7610 -0.9299 0.1479 0.0017 0.6105 65 O1 2px 0.2968 -0.0880 -0.1316 -0.1263 -0.0631 0.2439 0.1789 0.0097 0.1423 0.0348 66 O1 2px -1.0837 0.1616 0.6314 0.4870 0.2004 -0.7735 -0.6514 0.0267 -0.8410 -0.2651 67 O1 2px -0.2007 -0.4074 0.4260 0.1431 0.2301 -0.0898 -0.0877 0.0749 -1.4719 0.0526 68 O1 2pz -0.1055 -0.1275 -0.1442 0.1173 0.1274 0.0176 0.0013 0.0174 0.0532 -0.2622 69 O1 2pz 0.2492 0.3812 0.4954 -0.1265 -0.4209 -0.0044 0.0385 -0.0266 -0.1387 0.7742 70 O1 2pz -0.0654 -0.1481 -0.1753 0.5974 1.4188 -0.1057 0.3601 0.5804 0.7892 -2.6650 71 O1 3d0 0.0306 -0.0052 0.1170 -0.0323 -0.0586 -0.0442 0.0706 -0.0865 0.1070 -0.0045 72 O1 3d1+ 0.1080 0.0361 -0.0345 -0.2267 -0.0137 -0.0573 -0.0431 -0.0150 -0.0463 0.0758 73 O1 3d2+ 0.1140 -0.1589 -0.1772 0.0819 0.0552 0.0168 -0.0493 -0.0329 0.0700 -0.0219 74 O23 1s 0.2537 0.4035 -0.8636 0.3968 -0.2430 -0.5457 0.5331 -0.1090 0.0234 0.1591 75 O23 1s 0.5386 0.7610 -1.6674 0.6629 -0.5441 -1.0788 1.2345 -0.2680 0.1485 0.3551 76 O23 2px 0.0939 -0.3544 0.2989 0.1472 -0.1760 -0.1970 0.2440 -0.2988 -0.1543 -0.0621 77 O23 2px -0.1008 0.8956 -1.1339 -0.5159 0.3889 0.6618 -0.8240 0.6838 0.8349 0.3446 78 O23 2px 0.3704 -0.3113 -0.3556 -0.2217 -0.4991 0.0151 0.3153 -1.7431 1.1376 0.5232 79 O23 2py 0.0270 0.0423 0.3601 0.1826 0.1283 -0.4209 0.1385 0.3455 -0.1620 -0.0499 80 O23 2py 0.0065 -0.0388 -1.5821 -0.6880 -0.5027 1.3620 -0.6467 -1.3361 1.1139 0.3248 81 O23 2py 0.2270 0.0379 -0.6943 -0.0498 -0.2304 0.1419 -1.0510 -0.2418 2.3755 0.1978 82 O23 2pz 0.3594 0.2039 0.0581 0.2396 -0.0455 0.0562 0.0352 0.0401 0.0027 0.0819 83 O23 2pz -1.4327 -0.6120 -0.0975 -0.2650 0.1152 0.0185 -0.1617 -0.2802 0.0222 -0.0347 84 O23 2pz -0.0945 0.1860 -0.1699 1.0553 -0.6179 0.0589 0.3171 0.0917 0.5749 0.6438 85 O23 3d2- 0.0783 0.1436 -0.2125 0.1018 0.0027 0.0378 -0.0045 0.0024 0.1205 0.0627 86 O23 3d1- -0.2492 0.0430 0.1152 0.3992 0.0335 0.1753 -0.0375 -0.0937 0.0561 0.1594 87 O23 3d0 -0.0667 -0.0232 0.1120 -0.0580 -0.0428 -0.0940 -0.1553 -0.0025 0.2259 -0.0048 88 O23 3d1+ -0.1421 -0.0101 0.0371 0.2237 -0.1428 0.0697 -0.0068 -0.0330 0.0114 0.0332 89 O23 3d2+ 0.1176 -0.2807 0.1421 -0.0519 0.0794 -0.0352 -0.0836 0.0048 -0.0758 0.0271 90 N12 1s 0.0069 0.0063 0.0002 -0.0203 -0.0102 -0.0034 -0.0100 -0.0057 0.0401 -0.0198 91 N12 2px -0.3134 0.0005 -0.0757 -0.0363 -0.1377 0.0462 0.4508 -0.0722 0.0250 0.2403 92 N12 2px -0.0231 -0.1955 0.0485 -0.1063 0.3092 0.0056 0.5127 -0.1993 -0.0896 0.4053 93 N12 2py 0.2192 -0.0607 0.3621 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N45 2py -0.1753 -0.3144 0.0734 -0.1183 -0.1755 0.0098 -0.2298 0.3778 0.1955 0.1464 106 N45 2py 0.1759 0.3832 0.1765 0.3513 0.1855 0.2173 -0.0063 0.5162 -0.0754 0.2750 107 N45 2pz -0.1268 -0.0286 0.2666 -0.1099 -0.3051 0.0731 0.0768 0.3229 0.2611 -0.0933 108 N45 2pz -0.0091 0.0022 0.0822 0.2942 0.2525 0.1466 -0.1305 0.3832 0.4439 -0.0905 109 N6 1s -0.0074 -0.0084 0.0001 0.0144 -0.0063 0.0066 -0.0046 0.0009 0.0315 -0.0297 110 N6 2px 0.0660 -0.0617 -0.0981 0.1316 -0.1557 0.0045 0.0224 0.1789 -0.0756 0.0706 111 N6 2px 0.1380 0.2118 0.0933 -0.1866 -0.0939 -0.0762 0.1971 0.1773 0.1607 -0.0397 112 N6 2pz -0.1472 -0.0366 0.0660 -0.1018 0.2926 0.0069 -0.1344 -0.2556 0.0469 -0.0224 113 N6 2pz -0.0024 0.0774 0.0541 0.0906 -0.1332 0.0161 0.0607 -0.2030 0.1006 -0.2191 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1062 -0.0252 -0.0302 -0.0507 0.0080 -0.0031 0.0505 -0.0245 0.0076 -0.0046 2 FE1 1s -0.6648 -0.1597 -0.1909 -0.3231 0.0558 -0.0171 0.3683 -0.2169 0.0493 0.0661 3 FE1 1s 1.1053 0.2896 0.3625 0.5802 -0.0699 0.0442 -0.5914 0.3202 -0.1510 -0.0939 4 FE1 1s -2.0933 -0.1693 0.1954 -0.1270 -0.1217 0.3294 0.4636 -1.5737 1.3497 -0.4316 5 FE1 1s 3.8908 0.2111 -0.7554 -1.5125 -2.5460 -3.5377 -5.8223 15.7239 -0.5489 -0.9464 6 FE1 1s -0.1249 -0.0268 0.0461 -0.0152 -0.1478 -0.2014 -0.1100 0.8030 0.7523 0.4145 7 FE1 2px 0.0006 -0.0007 -0.0065 0.0063 0.0062 0.0002 -0.0026 0.0035 -0.0017 0.0012 8 FE1 2px -0.0100 0.0123 0.1702 -0.1419 -0.0448 -0.0104 0.0206 -0.0112 0.0074 -0.0008 9 FE1 2px 0.0146 -0.0299 -0.3945 0.3226 0.0937 0.0165 -0.0564 0.0232 -0.0213 0.0034 10 FE1 2px -0.2031 0.6484 1.8032 -1.5652 -0.4086 -0.3656 0.3680 -0.1767 0.1929 0.1006 11 FE1 2px -0.0316 0.0582 0.5304 -0.3846 0.0194 -0.5704 0.0500 -0.1639 0.0834 -0.0044 12 FE1 2pz -0.0010 -0.0009 -0.0012 -0.0014 -0.0048 -0.0042 -0.0059 0.0219 0.0260 -0.0609 13 FE1 2pz 0.0922 0.0470 0.0710 0.0883 0.0401 0.0383 0.0120 -0.0988 -0.0754 0.0434 14 FE1 2pz -0.2590 -0.1250 -0.1922 -0.2458 -0.0877 -0.0977 0.0101 0.2545 0.2195 -0.1494 15 FE1 2pz 2.1241 0.6451 0.6627 0.9002 0.6623 0.3920 0.0039 -1.4792 -2.9860 0.8293 16 FE1 2pz -0.3998 0.0653 0.2540 0.4982 0.5680 0.9063 0.7729 -3.9861 -0.9485 -1.2123 17 FE1 3d0 -0.0069 0.0011 -0.0026 -0.0082 0.0086 -0.0071 0.0727 0.0046 0.0298 -0.0038 18 FE1 3d0 -0.0329 -0.0085 0.0557 0.0570 -0.0760 0.0379 -0.4410 0.0046 -0.1023 0.0412 19 FE1 3d0 -1.4331 -0.3414 -0.6034 -0.3518 0.2954 -0.2023 3.5662 -0.1989 3.2926 -0.6812 20 FE1 3d1+ 0.0072 0.0054 -0.0105 0.0130 -0.0357 0.0187 0.0074 -0.0077 -0.0050 -0.0003 21 FE1 3d1+ -0.0496 -0.0519 0.0352 -0.0333 0.2261 -0.0550 -0.0160 0.0499 0.0279 0.0157 22 FE1 3d1+ 0.3128 -0.6286 -1.7420 1.2255 -1.9013 -0.0254 -0.1178 -0.4168 -0.2394 0.1763 23 FE1 3d2+ -0.0119 -0.0015 -0.0300 0.0097 -0.0693 0.0262 0.0129 -0.0052 -0.0057 0.0026 24 FE1 3d2+ 0.0448 0.0205 0.1543 -0.0584 0.3901 -0.1683 -0.0954 0.0259 0.0306 -0.0304 25 FE1 3d2+ 0.2099 0.0266 0.0525 -0.2437 -2.5815 0.8965 0.7588 -0.2823 -0.1630 0.2583 26 FE1 4f0 -0.0260 -0.0159 -0.0332 -0.0443 0.0004 0.0031 -0.0181 -0.0140 -0.0194 -0.0149 27 FE1 4f1+ 0.0006 0.0062 0.0429 -0.0320 0.0067 0.0070 0.0104 0.0038 0.0035 0.0058 28 FE1 4f2+ -0.0123 -0.0008 -0.0604 0.0428 0.0031 -0.0064 -0.0132 -0.0023 -0.0039 0.0003 29 FE1 4f3+ -0.0540 -0.0258 -0.0437 -0.0539 -0.0023 -0.0111 0.0204 0.0222 0.0139 -0.0037 30 FE2 1s 0.0355 -0.0031 -0.0417 -0.0490 -0.0010 -0.0138 0.0055 0.0395 -0.0200 -0.0082 31 FE2 1s 0.2239 -0.0188 -0.2653 -0.3142 -0.0128 -0.1005 0.0277 0.3561 -0.1738 0.0510 32 FE2 1s -0.3708 0.0425 0.4803 0.5830 -0.0129 0.1595 -0.0907 -0.5472 0.3546 -0.0663 33 FE2 1s 1.0386 0.3143 0.0779 -0.0650 -0.3415 -0.0328 -1.5271 0.7197 -1.4024 -0.2597 34 FE2 1s -3.8173 -0.5848 -0.1558 0.5681 2.8176 3.3476 6.4350 -15.5678 0.6585 -0.6624 35 FE2 1s 0.1575 0.0406 -0.0236 0.0307 0.1592 0.2063 0.1242 -0.7163 -0.7717 0.3680 36 FE2 2px -0.0040 0.0077 0.0006 -0.0033 -0.0032 -0.0086 0.0015 -0.0028 0.0014 0.0004 37 FE2 2px 0.0818 -0.1740 -0.0047 0.0505 0.0343 0.0441 -0.0118 0.0107 -0.0031 0.0011 38 FE2 2px -0.1671 0.3969 0.0035 -0.1103 -0.0812 -0.0976 0.0262 -0.0277 0.0101 -0.0005 39 FE2 2px 0.6346 -1.8039 -0.4906 0.8605 0.5229 0.2480 -0.3088 0.1407 -0.0997 -0.0022 40 FE2 2px 0.3031 -0.3738 -0.0681 0.1862 0.4696 -0.1835 -0.1957 0.0486 0.0148 -0.0455 41 FE2 2pz 0.0000 0.0001 0.0020 0.0022 -0.0042 -0.0031 -0.0087 0.0291 0.0339 0.0629 42 FE2 2pz 0.0273 -0.0149 -0.0749 -0.0834 0.0420 0.0117 0.0666 -0.0896 -0.0868 -0.0392 43 FE2 2pz -0.0756 0.0423 0.2093 0.2418 -0.1054 -0.0183 -0.1835 0.2089 0.2521 0.1456 44 FE2 2pz 1.2935 0.0602 -0.7737 -0.9969 0.6487 0.2574 0.3027 -1.7088 -2.8316 -0.8282 45 FE2 2pz -0.3974 -0.0801 -0.2607 -0.1473 0.7916 0.7475 1.6523 -3.3268 -1.2122 1.2888 46 FE2 3d0 -0.0195 -0.0103 -0.0119 -0.0122 -0.0056 -0.0221 0.0194 0.0394 -0.0527 -0.0048 47 FE2 3d0 0.1899 0.0758 0.0676 0.0753 0.0462 0.1344 -0.1184 -0.2630 0.2431 0.0366 48 FE2 3d0 0.1962 -0.2473 -0.5892 -0.8099 0.0091 -1.0184 0.5052 2.0420 -4.3372 -0.4170 49 FE2 3d1+ 0.0173 -0.0139 0.0038 0.0014 -0.0125 -0.0338 -0.0013 -0.0089 -0.0038 0.0034 50 FE2 3d1+ -0.0955 0.0351 -0.0421 0.0177 0.0952 0.1484 -0.0093 0.0420 0.0176 -0.0224 51 FE2 3d1+ 0.7415 -1.8380 -0.1827 0.5522 -0.8347 -1.1816 -0.1281 -0.4639 -0.0349 0.1097 52 FE2 3d2+ -0.0080 0.0258 -0.0157 0.0058 0.0159 0.0737 0.0053 0.0261 -0.0059 -0.0037 53 FE2 3d2+ 0.0387 -0.1413 0.0663 -0.0174 -0.0845 -0.4234 -0.0370 -0.1476 0.0345 0.0180 54 FE2 3d2+ -0.2370 -0.0131 -0.2389 0.2236 1.0097 2.5950 0.1468 0.8796 -0.1728 -0.1441 55 FE2 4f0 0.0125 0.0113 0.0316 0.0412 -0.0005 0.0002 -0.0008 0.0008 -0.0259 0.0120 56 FE2 4f1+ 0.0069 -0.0326 0.0010 0.0080 -0.0036 0.0041 0.0001 -0.0006 -0.0021 0.0019 57 FE2 4f2+ 0.0118 -0.0564 0.0125 0.0048 0.0100 0.0040 -0.0008 0.0027 0.0005 -0.0018 58 FE2 4f3+ 0.0091 -0.0114 -0.0447 -0.0552 0.0138 -0.0051 0.0298 -0.0019 -0.0168 -0.0042 59 H1 1s 0.1125 -0.0040 0.1587 0.0615 -0.1577 0.3914 -0.1548 -0.0509 0.0306 0.0373 60 H1 1s 0.2693 -0.2125 0.1992 -0.0722 0.2874 -0.2759 -0.0879 0.0169 0.0602 0.3175 61 H23 1s 0.2947 0.1903 0.1605 0.2656 0.0985 -0.1366 -0.6093 -0.2696 0.1642 -0.0905 62 H23 1s -0.0865 0.0705 -0.3534 0.1169 -0.0715 0.2465 0.1193 0.1901 -0.1039 1.2344 63 O1 1s -0.0784 0.7573 -0.1742 0.9856 -0.0613 -0.3955 -0.0959 -0.0376 -0.0464 -0.1175 64 O1 1s -0.1548 1.8006 -0.4947 2.2828 -0.1912 -0.8012 -0.4487 -0.1976 -0.0703 -0.2362 65 O1 2px 0.0824 0.0225 0.1179 0.1208 -0.0367 0.0948 -0.0829 -0.0222 0.0045 0.0398 66 O1 2px -0.4394 -0.2645 -0.5284 -0.7853 0.1956 -0.4791 0.5184 0.1401 -0.0532 -0.2592 67 O1 2px -0.4714 0.3436 -0.2767 0.3328 -0.2086 -0.2295 0.1213 -0.0691 -0.1580 -0.6791 68 O1 2pz -0.1162 0.1099 0.0994 -0.0425 -0.0258 0.0402 0.0111 -0.0311 0.0606 0.0089 69 O1 2pz 0.5720 -0.4960 -0.4934 0.3129 0.1594 -0.1088 -0.0793 0.1530 -0.2816 -0.0412 70 O1 2pz -1.4491 0.1055 0.0033 0.7196 2.1682 1.9654 1.3395 -2.3988 2.7773 -0.1875 71 O1 3d0 -0.0156 -0.0189 -0.0612 -0.0719 0.0442 -0.0544 0.0089 0.0139 0.0013 0.0040 72 O1 3d1+ -0.1043 0.0457 0.0691 -0.0727 -0.0379 -0.0414 0.0194 0.0327 0.0459 -0.0011 73 O1 3d2+ 0.0025 -0.0109 0.0169 0.0015 0.0593 -0.0971 0.0136 0.0146 0.0028 0.0280 74 O23 1s 0.4760 -0.1845 1.6904 0.9851 -0.1516 0.3297 0.3061 0.1844 -0.0916 -0.2603 75 O23 1s 1.2442 -0.4573 3.9521 2.1680 -0.3003 0.8745 0.2911 0.2185 -0.0765 -0.6227 76 O23 2px -0.1056 -0.0985 -0.0227 -0.1639 0.0063 0.0763 0.1313 0.0699 -0.0182 -0.0543 77 O23 2px 0.5020 0.4969 0.2672 0.9005 -0.1409 -0.0176 -0.6681 -0.3036 0.1005 0.3374 78 O23 2px -0.4797 0.7816 -1.3078 0.3819 -1.3337 2.9529 0.4335 0.5818 -0.2910 0.9167 79 O23 2py -0.0716 -0.0518 -0.1928 -0.2275 -0.0053 -0.0394 0.1693 0.0422 -0.0283 -0.0308 80 O23 2py 0.6400 0.2369 1.2707 1.2460 0.1039 0.0926 -1.0323 -0.3189 0.2033 0.3206 81 O23 2py 0.5447 -0.2118 -0.0375 -0.3349 0.9394 -1.7479 -0.7986 -0.3487 0.3293 1.7772 82 O23 2pz -0.3872 -0.2016 -0.0275 0.1378 -0.0257 -0.0089 -0.0276 -0.1039 0.1118 0.0226 83 O23 2pz 1.4910 0.8932 0.2413 -0.5872 0.0768 0.0214 0.1455 0.4138 -0.5005 -0.0946 84 O23 2pz -3.8928 -0.8540 0.4512 0.6055 -1.1355 0.3483 3.5492 -7.0552 5.7057 0.3041 85 O23 3d2- -0.0487 0.1093 -0.1423 0.0731 -0.0865 0.1224 0.0634 0.0444 -0.0283 0.0640 86 O23 3d1- 0.0645 0.1241 0.0825 -0.0730 0.0985 0.0550 -0.0110 -0.0564 -0.0700 -0.0088 87 O23 3d0 0.0104 -0.0514 -0.1283 -0.1508 -0.0107 0.0380 0.0375 0.0316 -0.0069 0.0211 88 O23 3d1+ 0.1006 -0.0534 -0.0348 0.0363 -0.1639 -0.0840 0.0175 -0.1105 -0.0477 0.0177 89 O23 3d2+ -0.0742 0.1855 -0.2139 0.1008 -0.0654 0.0783 -0.0305 -0.0086 -0.0159 -0.0294 90 N12 1s 0.0171 -0.0235 -0.0629 -0.0029 -0.0200 -0.0494 -0.0639 0.1840 0.0854 -0.6092 91 N12 2px 0.0153 -0.0331 -0.4068 0.4594 0.4499 -0.2196 -0.0044 0.0499 0.0332 0.0058 92 N12 2px -0.3924 0.0158 0.0492 0.0353 1.1987 -0.3504 0.4143 -0.1669 0.3523 -0.1147 93 N12 2py 0.4059 0.0692 0.1117 0.0882 -0.2924 -0.0138 0.2921 0.0375 0.0358 -0.1056 94 N12 2py 0.0700 -0.0247 -0.0101 -0.0528 -0.8483 0.3108 1.2556 -0.6153 0.3595 0.2065 95 N12 2pz -0.3421 -0.0394 0.0645 -0.3073 0.0146 0.0762 -0.5254 0.0528 -0.1963 -0.1586 96 N12 2pz -0.4673 0.0681 0.5364 -0.3638 0.3997 0.3859 -0.8340 -0.5345 -0.3538 0.7332 97 N3 1s 0.0061 0.0122 0.0340 -0.0439 0.0055 0.0084 -0.0049 0.0819 0.0426 -0.2587 98 N3 2px -0.0705 -0.1040 -0.1204 -0.1333 -0.2849 -0.0809 -0.2173 0.0470 0.0268 -0.1732 99 N3 2px 0.1175 -0.0465 0.0511 -0.1322 -0.5162 0.0010 -0.4206 0.1912 -0.2099 0.2918 100 N3 2pz 0.0061 -0.0220 0.0306 -0.1009 -0.1076 0.0189 -0.0722 0.1127 -0.0087 -0.1900 101 N3 2pz -0.0468 -0.1751 -0.3439 0.2655 -0.4364 -0.0961 -0.4769 -0.5654 -0.2598 0.5942 102 N45 1s -0.0452 0.0199 -0.0155 -0.0458 0.0412 -0.0079 0.0761 -0.2021 -0.1053 -0.4970 103 N45 2px -0.1550 0.5996 0.0839 -0.0096 -0.2000 -0.4069 0.0160 -0.0897 -0.0682 0.0123 104 N45 2px 0.1377 0.0376 0.0232 -0.0184 -0.4624 -1.0996 -0.0835 0.2993 -0.3830 0.0394 105 N45 2py -0.3392 -0.0884 0.1942 0.1944 0.1401 0.1550 0.0285 0.1654 -0.0544 -0.0790 106 N45 2py -0.3321 -0.0880 -0.0231 0.0025 0.3148 0.5972 0.0215 1.1978 -0.8238 0.0859 107 N45 2pz -0.3709 0.2221 0.2542 0.1888 0.0044 -0.0476 0.0051 0.3617 -0.2650 0.1292 108 N45 2pz -0.8895 0.3527 0.1127 -0.0134 0.3105 -0.0352 0.4967 -0.0870 -0.6979 -0.6298 109 N6 1s 0.0046 -0.0423 -0.0222 0.0016 0.0136 0.0387 0.0327 -0.1050 -0.0464 -0.2788 110 N6 2px 0.1199 0.2741 -0.0780 -0.1816 0.1169 0.0202 -0.0405 -0.0103 0.0686 0.0072 111 N6 2px 0.0889 0.0459 -0.0034 0.0472 0.2699 0.5278 0.0215 -0.4043 0.3791 -0.0330 112 N6 2pz -0.1455 -0.2723 0.0758 0.1963 -0.1513 -0.1229 0.0178 0.0861 -0.1504 0.1065 113 N6 2pz -0.2278 -0.6167 0.0154 0.1836 -0.2897 -0.3124 0.2734 -0.1454 -0.3671 -0.3258 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 0.0004 -0.0001 0.0069 0.0105 -0.0025 -0.0046 0.0012 0.0041 0.0141 2 FE1 1s -0.0367 -0.0242 0.0391 -0.1427 -0.0119 -0.0018 0.0275 -0.0150 -0.0399 -0.0512 3 FE1 1s 0.0682 0.0454 -0.0755 0.2692 0.0145 0.0123 -0.0700 0.0374 0.0902 0.1270 4 FE1 1s -0.2081 -0.0846 0.1963 -0.5429 0.6012 -0.2127 0.5793 -0.1898 -1.0017 -0.5266 5 FE1 1s 1.2089 0.2934 -1.3195 5.8620 -0.7435 -1.5136 0.8447 -0.9289 4.5791 1.1647 6 FE1 1s 0.0047 -0.0931 0.0336 0.0424 -0.4479 -0.0513 0.0281 -0.1383 0.2842 -0.0852 7 FE1 2px 0.0219 0.0155 0.0222 -0.0042 -0.0047 -0.0500 -0.0168 -0.0330 0.0049 0.0927 8 FE1 2px 0.0003 -0.0048 -0.0133 -0.0001 0.0017 -0.0007 -0.0015 -0.0032 0.0020 0.0223 9 FE1 2px 0.0174 0.0228 0.0637 -0.0043 -0.0116 -0.0585 -0.0249 -0.0358 -0.0035 0.0621 10 FE1 2px 0.2192 -0.1842 -0.6578 0.0032 0.1172 -0.0059 0.1397 0.2121 0.0625 -0.3013 11 FE1 2px -0.4982 -0.1116 0.2437 0.0829 -0.0437 0.2463 0.0068 0.0800 -0.1388 -0.0995 12 FE1 2pz 0.0074 0.0002 -0.0016 0.0297 0.0581 -0.0186 0.0031 -0.0094 0.0429 -0.0033 13 FE1 2pz -0.0040 0.0065 -0.0005 0.0046 0.0005 0.0077 -0.0128 0.0012 0.0093 0.0023 14 FE1 2pz 0.0194 -0.0186 -0.0023 0.0172 0.0648 -0.0479 0.0487 -0.0165 0.0285 -0.0112 15 FE1 2pz -0.2340 0.2572 0.1157 -0.1996 -0.6287 0.3846 -0.5067 0.0651 0.2027 -0.1331 16 FE1 2pz -0.0290 0.2216 0.0721 -0.5818 1.0963 0.4280 -0.6456 0.5523 -0.7303 0.2683 17 FE1 3d0 0.0005 0.0013 -0.0044 0.0098 0.0045 0.0028 0.0018 0.0021 -0.0062 0.0015 18 FE1 3d0 0.0013 -0.0015 0.0207 -0.0394 -0.0224 -0.0411 0.0202 -0.0246 0.0590 -0.0243 19 FE1 3d0 -0.1527 -0.4347 0.0356 -0.5332 0.2697 1.1046 -1.0092 0.5643 -1.7031 0.5665 20 FE1 3d1+ -0.0209 -0.0055 0.0094 0.0013 -0.0019 -0.0014 -0.0044 0.0033 -0.0019 -0.0060 21 FE1 3d1+ 0.1461 0.0328 -0.0518 -0.0052 0.0162 -0.0006 0.0533 -0.0534 0.0276 0.0690 22 FE1 3d1+ -0.2581 -0.3577 0.4342 0.0595 -0.1591 -0.3873 0.0408 0.9734 0.0205 0.5063 23 FE1 3d2+ 0.0148 0.0111 0.0003 -0.0064 -0.0026 -0.0077 0.0009 -0.0007 0.0016 0.0076 24 FE1 3d2+ -0.1065 -0.0482 0.0102 0.0315 0.0111 0.0439 -0.0444 -0.0243 -0.0256 -0.0767 25 FE1 3d2+ 0.3423 -0.0639 -0.2811 -0.0768 -0.0914 0.2001 0.6452 1.3008 0.1765 0.2548 26 FE1 4f0 0.0021 0.0016 -0.0004 0.0044 0.0083 -0.0073 0.0053 -0.0013 0.0049 0.0010 27 FE1 4f1+ 0.0155 -0.0111 -0.0178 0.0028 0.0023 0.0020 0.0062 0.0094 0.0021 0.0080 28 FE1 4f2+ -0.0006 -0.0091 0.0063 0.0027 -0.0010 -0.0028 -0.0076 0.0052 -0.0030 -0.0030 29 FE1 4f3+ 0.0008 -0.0034 -0.0011 0.0011 -0.0017 0.0026 -0.0033 0.0031 -0.0038 0.0047 30 FE2 1s 0.0015 0.0017 -0.0002 0.0015 0.0199 -0.0006 -0.0063 0.0060 0.0008 0.0029 31 FE2 1s -0.0008 0.0058 -0.0242 0.0869 -0.0464 -0.0233 0.0497 -0.0218 0.0031 -0.0028 32 FE2 1s 0.0004 -0.0131 0.0477 -0.1716 0.0852 0.0560 -0.1178 0.0499 0.0055 0.0122 33 FE2 1s 0.1097 0.1581 -0.1374 0.7389 0.3364 -0.8141 1.0399 -0.4254 0.5913 -0.2938 34 FE2 1s -0.8902 -0.1147 1.0917 -5.0189 2.5844 1.4238 -1.1327 1.2487 -4.1167 -0.4964 35 FE2 1s -0.1191 0.0603 0.0273 -0.3237 -0.1467 0.1506 -0.0258 0.0836 -0.4097 -0.0683 36 FE2 2px 0.0195 0.0250 0.0043 -0.0107 -0.0059 -0.0310 -0.0207 0.0131 0.0006 -0.0438 37 FE2 2px 0.0002 -0.0093 0.0081 0.0036 0.0000 -0.0038 -0.0056 0.0013 0.0007 -0.0137 38 FE2 2px 0.0211 0.0451 -0.0245 -0.0214 -0.0069 -0.0308 -0.0136 0.0143 -0.0029 -0.0228 39 FE2 2px -0.0154 -0.3207 0.3280 0.1679 0.0311 -0.0424 -0.1898 -0.0960 -0.0535 0.0883 40 FE2 2px -0.1620 0.1685 -0.2911 -0.0906 -0.0306 -0.1217 -0.0012 -0.2032 0.1343 0.0356 41 FE2 2pz -0.0045 -0.0053 0.0041 -0.0172 -0.0714 0.0073 -0.0034 -0.0175 0.0445 -0.0213 42 FE2 2pz 0.0005 0.0027 -0.0022 0.0068 -0.0096 -0.0052 0.0094 -0.0050 0.0034 -0.0089 43 FE2 2pz -0.0043 -0.0131 0.0113 -0.0374 -0.0578 0.0247 -0.0365 -0.0071 0.0560 -0.0018 44 FE2 2pz 0.0298 0.2445 -0.0450 0.2917 0.5820 -0.4061 0.4294 -0.0277 0.0802 -0.1008 45 FE2 2pz -0.4200 0.0253 0.2434 -1.3526 -0.3319 0.1964 0.3401 0.0473 -1.4261 -0.5360 46 FE2 3d0 -0.0015 -0.0002 0.0016 -0.0053 0.0094 -0.0022 0.0009 -0.0004 0.0062 -0.0012 47 FE2 3d0 0.0026 0.0034 -0.0057 0.0168 -0.0406 0.0131 0.0011 0.0025 -0.0809 0.0000 48 FE2 3d0 0.1367 0.2727 -0.0985 0.6871 -0.0687 -0.2296 -0.1988 -0.1111 2.5600 0.1139 49 FE2 3d1+ 0.0160 -0.0012 0.0151 0.0019 -0.0008 0.0007 0.0015 0.0047 0.0018 -0.0003 50 FE2 3d1+ -0.1034 -0.0099 -0.0837 -0.0053 0.0096 0.0043 -0.0197 -0.0612 -0.0136 -0.0077 51 FE2 3d1+ 0.0245 0.2435 0.6956 -0.0734 -0.2147 -0.4468 0.0333 0.8839 -0.0284 0.5155 52 FE2 3d2+ 0.0122 0.0080 0.0110 0.0025 0.0009 0.0012 -0.0018 -0.0003 0.0016 -0.0056 53 FE2 3d2+ -0.0793 -0.0349 -0.0585 -0.0188 -0.0095 -0.0296 -0.0049 0.0164 -0.0132 0.0396 54 FE2 3d2+ 0.2577 -0.2767 0.1256 0.2905 0.2473 0.8816 0.2782 -1.0200 0.1484 -0.3336 55 FE2 4f0 -0.0012 0.0014 -0.0010 0.0000 -0.0050 0.0011 -0.0006 -0.0003 0.0026 -0.0002 56 FE2 4f1+ 0.0068 -0.0137 0.0036 0.0057 0.0019 0.0063 -0.0020 -0.0060 -0.0004 -0.0043 57 FE2 4f2+ -0.0060 0.0079 0.0102 -0.0003 -0.0020 0.0000 0.0035 0.0065 0.0001 0.0011 58 FE2 4f3+ -0.0002 -0.0002 0.0004 -0.0016 -0.0009 0.0026 -0.0043 0.0006 0.0073 0.0009 59 H1 1s 0.4284 -0.0388 -0.0315 0.0642 0.1416 -0.2987 -0.1114 -0.0650 -0.0658 -0.0870 60 H1 1s -1.7659 0.2343 0.1800 -0.3246 -0.7744 1.5700 0.7223 0.3058 0.3603 0.5243 61 H23 1s -0.3863 0.0739 -0.0041 0.0915 0.2533 0.0430 0.4589 -0.0192 0.0626 0.0493 62 H23 1s 1.5665 -0.2815 0.0267 -0.5221 -1.3959 -0.3789 -2.4156 0.0557 -0.4864 -0.3750 63 O1 1s -0.0031 -0.0091 0.0070 0.0011 0.0002 -0.1066 -0.2832 0.0054 0.0455 0.0798 64 O1 1s 0.2186 -0.0741 -0.0043 0.0366 0.0863 -0.5688 -0.8688 -0.0618 0.0277 0.1376 65 O1 2px 0.0365 -0.0024 0.0046 -0.0011 -0.0086 0.0168 -0.0064 0.0048 0.0096 0.0126 66 O1 2px -0.0559 -0.0318 -0.0468 0.0402 0.1306 -0.1925 -0.0072 -0.0446 -0.0812 -0.1211 67 O1 2px 1.9361 -0.3018 -0.1647 0.3615 0.8805 -1.7098 -1.1362 -0.2262 -0.2899 -0.3911 68 O1 2pz 0.0129 0.0027 -0.0153 -0.0203 0.0022 -0.0061 0.0029 0.0260 0.0095 -0.0311 69 O1 2pz -0.0598 -0.0174 0.0990 0.1453 -0.0242 0.0377 -0.0303 -0.1638 -0.1217 0.2514 70 O1 2pz -0.0719 -0.2611 0.3007 -1.2108 0.4932 0.6641 -0.5604 -0.2134 -1.3646 -0.9820 71 O1 3d0 0.0162 0.0339 0.0170 -0.0127 -0.0099 -0.0342 -0.0196 -0.0095 -0.0064 0.0027 72 O1 3d1+ -0.0094 -0.0048 0.0024 -0.0005 -0.0017 0.0100 0.0026 -0.0070 0.0035 -0.0053 73 O1 3d2+ 0.0012 0.0198 0.0090 -0.0125 -0.0238 0.0042 -0.0051 0.0002 0.0011 0.0034 74 O23 1s 0.0160 0.0116 -0.0186 0.0704 0.0641 0.3619 -0.1024 0.1203 0.2266 0.0862 75 O23 1s -0.1570 0.0979 -0.0442 0.2369 0.3444 0.9932 0.1929 0.3019 0.6311 0.2539 76 O23 2px -0.0224 0.0294 0.0120 0.0005 0.0104 0.0067 0.0237 -0.0021 -0.0002 -0.0077 77 O23 2px 0.1328 -0.1950 -0.0795 -0.0031 -0.1220 0.0161 -0.2138 0.0234 -0.0117 0.0127 78 O23 2px 1.3154 -0.0505 0.1094 -0.2778 -0.6786 -0.0499 -0.7656 0.1325 -0.2615 -0.4321 79 O23 2py 0.0575 -0.0352 -0.0083 0.0087 0.0140 -0.0174 0.0361 -0.0043 -0.0082 0.0034 80 O23 2py -0.1688 0.1574 0.0456 -0.0928 -0.2090 0.0672 -0.3680 0.0254 -0.0014 -0.0552 81 O23 2py 1.1564 -0.3419 0.0084 -0.5853 -1.4359 -0.9506 -2.1051 -0.1946 -0.8346 -0.4421 82 O23 2pz -0.0137 -0.0117 0.0312 -0.0383 0.0012 -0.0117 0.0075 -0.0293 0.0147 0.0165 83 O23 2pz 0.0727 0.0666 -0.2194 0.2596 -0.0294 0.0791 -0.0325 0.2172 -0.1867 -0.1032 84 O23 2pz -0.6231 -0.5575 0.6241 -2.9268 0.5576 0.7728 -0.4177 1.0249 -2.9779 0.6422 85 O23 3d2- 0.0064 -0.0382 -0.0088 -0.0077 -0.0385 0.0153 -0.0205 0.0032 -0.0032 -0.0034 86 O23 3d1- -0.0139 0.0040 0.0034 0.0068 0.0107 0.0296 -0.0065 -0.0339 -0.0176 -0.0152 87 O23 3d0 -0.0189 -0.0396 -0.0163 0.0072 -0.0031 0.0313 0.0275 0.0072 0.0033 -0.0027 88 O23 3d1+ -0.0018 0.0049 -0.0007 -0.0136 -0.0092 -0.0246 0.0109 0.0605 -0.0016 0.0249 89 O23 3d2+ 0.0301 -0.0198 -0.0043 0.0132 0.0267 -0.0133 0.0022 0.0004 0.0029 0.0050 90 N12 1s 0.5558 0.0337 -0.2045 -1.0121 -0.1747 0.1698 0.4355 -0.1141 -0.0189 -0.0924 91 N12 2px 0.1065 -0.2224 -0.1489 0.0508 0.0526 0.0794 0.1859 0.4651 0.0946 -0.5016 92 N12 2px -0.2098 0.4186 0.2068 -0.2999 -0.0591 0.0748 -0.5128 -1.3383 -0.4334 1.0743 93 N12 2py -0.0666 0.2716 0.1437 -0.1965 -0.0122 -0.1561 0.1131 -0.4413 0.0812 -0.1128 94 N12 2py 0.2121 -0.5381 -0.2812 -0.0507 -0.0630 0.5222 -0.2808 1.3691 -0.5171 0.3264 95 N12 2pz 0.1356 -0.2022 -0.1189 -0.0977 -0.1311 0.2615 -0.2356 0.2415 -0.1806 0.4594 96 N12 2pz -0.1133 0.4312 0.1958 -0.2353 0.0524 -0.7875 0.9127 -0.8890 0.6585 -1.4380 97 N3 1s -0.3969 -0.6798 0.3798 -0.1870 -0.0331 -0.4086 -0.0315 0.0656 0.0055 -0.0210 98 N3 2px -0.1626 0.1679 0.0854 0.0215 -0.0045 0.2447 -0.2467 -0.0222 -0.1478 -0.2930 99 N3 2px 0.4353 -0.2067 -0.2923 0.1178 0.0437 -0.6444 0.7175 0.1353 0.5720 0.6381 100 N3 2pz -0.1203 -0.0410 0.1035 -0.0099 -0.0032 0.0607 -0.1647 -0.0068 -0.0613 -0.1229 101 N3 2pz -0.0224 -0.0797 0.0522 -0.1731 -0.1522 -0.3986 0.5469 0.0843 0.2268 0.1499 102 N45 1s 0.4321 0.0701 0.5594 0.6768 -0.7728 0.0109 0.4225 0.0113 -0.1094 0.0094 103 N45 2px 0.0614 -0.3023 -0.1123 0.1354 0.0542 0.2351 0.1543 -0.4032 -0.1806 0.1273 104 N45 2px -0.0969 0.5948 0.3604 -0.1373 -0.2966 -0.6688 -0.2972 1.2055 0.6464 -0.1652 105 N45 2py -0.0740 0.3344 0.1363 -0.0017 -0.1447 -0.2551 0.1409 0.2926 -0.3018 0.0264 106 N45 2py 0.2774 -0.5842 -0.2025 0.3489 0.1440 0.6464 -0.2108 -0.9664 1.1527 -0.1411 107 N45 2pz -0.1700 0.2040 -0.0739 -0.0917 0.1747 -0.2004 0.2266 0.0894 -0.5266 0.0931 108 N45 2pz 0.2405 -0.2817 -0.0217 0.0658 0.0499 0.4723 -0.7429 -0.2572 1.8644 -0.1810 109 N6 1s -0.3269 -0.0634 -0.7634 0.1605 -0.3642 -0.2565 -0.0462 -0.1523 -0.0482 -0.0677 110 N6 2px -0.0213 0.1385 0.1148 -0.0781 0.0169 0.0018 -0.0364 0.0762 0.1454 0.1313 111 N6 2px 0.1086 -0.2758 0.0028 0.0578 0.1071 0.1414 0.1015 -0.1663 -0.5910 -0.3154 112 N6 2pz 0.1140 -0.1904 0.0427 0.0753 0.1364 0.0686 0.1072 -0.1077 -0.2373 -0.1576 113 N6 2pz -0.0986 0.3346 0.1529 -0.1641 -0.1140 -0.1487 -0.3497 0.4298 0.8581 0.4752 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0026 -0.0459 -0.0065 0.0023 -0.0057 -0.0130 0.0031 0.0248 -0.1683 0.8411 2 FE1 1s 0.0010 0.0517 -0.0067 -0.0066 -0.0395 -0.0038 0.0144 0.0192 -0.1611 0.8574 3 FE1 1s 0.0003 -0.1643 0.0046 0.0170 0.0743 -0.0080 -0.0168 -0.0049 0.0936 -0.5304 4 FE1 1s -0.2261 1.4671 -0.0255 -0.0955 -0.2489 0.0518 -0.0226 -0.1522 0.3331 0.4426 5 FE1 1s -0.1908 -0.1869 0.9873 0.2746 -1.2150 -0.1838 -0.5118 1.4584 -8.3584 0.2745 6 FE1 1s 0.0514 -0.0678 0.1401 0.0490 -0.0686 -0.0058 -0.1478 0.1260 -0.8485 0.0681 7 FE1 2px -0.0031 -0.0142 -0.3540 0.1419 -0.0963 1.1051 -0.3808 0.1566 0.0260 0.0017 8 FE1 2px 0.0043 -0.0066 -0.2377 0.0958 -0.0656 0.7617 -0.2633 0.1202 0.0207 0.0013 9 FE1 2px -0.0188 0.0009 0.1356 -0.0526 0.0375 -0.4556 0.1587 -0.0992 -0.0170 -0.0007 10 FE1 2px 0.1548 -0.1306 0.6039 -0.0165 -0.0355 0.5322 -0.2485 0.2754 0.1085 -0.0037 11 FE1 2px -0.0826 0.4115 -1.1337 0.5815 0.0878 -0.6515 0.2795 3.2472 0.2840 -0.0491 12 FE1 2pz -0.0003 0.0246 -0.0263 0.2097 1.1335 -0.0850 -0.4504 -0.0630 0.0704 -0.0091 13 FE1 2pz 0.0005 0.0059 -0.0186 0.1442 0.7845 -0.0597 -0.3157 -0.0470 0.0562 -0.0139 14 FE1 2pz -0.0023 0.0184 0.0124 -0.0873 -0.4828 0.0359 0.1948 0.0354 -0.0511 0.0256 15 FE1 2pz 0.1414 -0.2988 0.0179 0.1430 0.7611 0.0723 -0.0034 -0.0722 0.1956 -0.0312 16 FE1 2pz 0.0531 -0.8679 -0.4889 -0.1688 0.1810 -0.0169 0.4062 -0.4954 3.9125 -0.2332 17 FE1 3d0 -0.0018 0.0033 0.0011 0.0008 0.0044 0.0009 -0.0002 -0.0009 0.0005 0.0017 18 FE1 3d0 0.0206 -0.0559 -0.0097 -0.0064 -0.0331 -0.0183 -0.0280 0.0114 -0.0091 -0.0264 19 FE1 3d0 -0.4032 1.1450 0.0013 -0.0822 -0.1983 0.0892 0.0858 -0.2479 0.2138 0.0422 20 FE1 3d1+ 0.0023 0.0033 -0.0036 -0.0028 0.0010 -0.0014 0.0009 0.0040 0.0003 0.0001 21 FE1 3d1+ -0.0335 -0.0363 0.0056 0.0212 -0.0068 0.0073 -0.0039 -0.0272 -0.0048 -0.0011 22 FE1 3d1+ 0.3414 0.0887 0.0685 -0.0228 -0.0005 -0.0678 0.0285 -0.6203 -0.0662 0.0085 23 FE1 3d2+ 0.0033 -0.0016 -0.0006 -0.0009 0.0002 0.0005 -0.0001 -0.0036 -0.0013 0.0000 24 FE1 3d2+ -0.0244 0.0176 0.0122 -0.0037 -0.0007 -0.0015 0.0001 0.0129 0.0091 0.0006 25 FE1 3d2+ 0.4764 0.1375 -0.4376 0.1593 0.0446 -0.0897 0.0513 0.8022 -0.0036 -0.0123 26 FE1 4f0 -0.0004 0.0013 0.0001 0.0012 0.0050 0.0008 0.0037 0.0005 0.0019 0.0051 27 FE1 4f1+ -0.0011 -0.0015 0.0038 -0.0024 0.0002 0.0006 -0.0003 0.0000 -0.0003 -0.0001 28 FE1 4f2+ 0.0009 0.0032 -0.0006 0.0024 -0.0001 -0.0022 0.0008 0.0035 0.0005 0.0000 29 FE1 4f3+ -0.0008 -0.0019 -0.0009 -0.0006 -0.0031 -0.0002 0.0016 0.0001 0.0020 0.0024 30 FE2 1s 0.0059 -0.0448 -0.0102 0.0017 0.0100 -0.0026 0.0109 0.0166 0.1319 1.4982 31 FE2 1s -0.0159 0.0374 0.0028 0.0063 0.0213 0.0144 0.0432 0.0129 0.1244 1.5470 32 FE2 1s 0.0400 -0.1284 -0.0184 -0.0115 -0.0375 -0.0320 -0.0698 -0.0026 -0.0714 -0.9805 33 FE2 1s -0.1771 1.1850 0.1471 0.0701 0.1608 0.1053 0.1269 0.0482 -0.3361 0.9035 34 FE2 1s -0.0339 0.5032 -0.9966 -0.2891 1.0543 0.2504 0.9145 -1.3841 8.6991 -0.7421 35 FE2 1s 0.0337 -0.1231 -0.0838 -0.0443 0.1072 0.0070 0.0254 -0.1996 0.5517 -0.0083 36 FE2 2px -0.0873 -0.0154 -0.1309 1.1647 -0.2347 -0.1586 0.0308 -0.3045 -0.0004 0.0016 37 FE2 2px -0.0249 -0.0043 -0.0933 0.7962 -0.1614 -0.1127 0.0229 -0.2285 -0.0008 0.0014 38 FE2 2px -0.0571 -0.0109 0.0675 -0.4644 0.0959 0.0769 -0.0186 0.1730 0.0023 -0.0014 39 FE2 2px 0.5266 0.0751 0.5133 0.3241 -0.1066 -0.0525 -0.0289 -0.6269 0.0304 0.0109 40 FE2 2px -0.1397 -0.0045 -2.4581 -0.8250 0.1078 -0.2891 0.3475 -2.3790 -0.5353 0.0273 41 FE2 2pz 0.0169 -0.0162 0.0843 0.1226 0.4363 0.4208 1.0741 -0.0146 0.0614 0.0048 42 FE2 2pz 0.0055 -0.0004 0.0574 0.0842 0.3001 0.2930 0.7495 -0.0112 0.0507 0.0156 43 FE2 2pz 0.0080 -0.0238 -0.0339 -0.0511 -0.1857 -0.1827 -0.4675 0.0103 -0.0497 -0.0418 44 FE2 2pz -0.0248 0.2864 0.0627 0.1201 0.5220 0.2400 0.5467 -0.0270 0.1955 0.2633 45 FE2 2pz -0.0958 0.7360 -0.3643 -0.1741 0.3013 0.0083 0.0525 -0.6725 3.9780 -0.0547 46 FE2 3d0 0.0000 0.0025 -0.0007 -0.0006 -0.0027 -0.0015 -0.0028 0.0006 -0.0013 -0.0035 47 FE2 3d0 0.0020 -0.0411 -0.0030 0.0081 0.0442 0.0047 0.0027 -0.0038 0.0046 0.0051 48 FE2 3d0 0.0107 0.6324 0.1822 0.0513 0.0351 0.0676 0.1747 0.0687 -0.0253 0.2236 49 FE2 3d1+ -0.0044 -0.0004 0.0015 0.0014 -0.0003 0.0033 -0.0013 0.0012 0.0001 0.0001 50 FE2 3d1+ 0.0339 0.0020 0.0000 -0.0176 0.0027 -0.0203 0.0081 -0.0209 -0.0003 0.0000 51 FE2 3d1+ 0.3548 0.2016 -0.4942 -0.0352 0.0192 -0.1944 0.1167 -0.5152 -0.0921 0.0064 52 FE2 3d2+ -0.0019 -0.0005 0.0029 0.0015 -0.0004 0.0000 -0.0002 0.0028 -0.0003 0.0000 53 FE2 3d2+ 0.0133 0.0086 -0.0105 -0.0129 0.0038 -0.0054 0.0028 -0.0117 0.0028 0.0001 54 FE2 3d2+ 0.1675 -0.1194 -0.5986 -0.0909 -0.0214 -0.0696 0.0783 -0.6459 -0.1444 0.0073 55 FE2 4f0 0.0012 -0.0022 0.0003 0.0009 0.0045 0.0000 -0.0010 -0.0005 0.0021 -0.0032 56 FE2 4f1+ -0.0019 -0.0002 0.0027 0.0007 -0.0002 -0.0015 0.0004 -0.0015 0.0003 0.0000 57 FE2 4f2+ 0.0022 0.0013 0.0011 0.0022 -0.0003 -0.0020 0.0005 0.0020 0.0009 0.0000 58 FE2 4f3+ 0.0009 -0.0012 0.0003 0.0004 0.0009 0.0011 0.0030 0.0004 -0.0019 0.0036 59 H1 1s 0.1031 0.2543 0.0646 0.0216 -0.0198 0.0319 0.0032 -0.0110 0.0115 0.0032 60 H1 1s -0.6050 -1.5933 -1.1107 -0.0001 0.1280 -0.2711 0.0275 0.2377 -0.1488 -0.1525 61 H23 1s -0.2336 0.3930 -0.0203 -0.0279 -0.0156 0.0044 0.0419 -0.0210 0.0098 0.0055 62 H23 1s 1.4384 -2.6429 0.8130 0.0443 0.1143 0.0020 -0.3775 -0.0144 -0.0054 -0.2861 63 O1 1s -0.1360 0.0681 0.2105 -0.0158 -0.0043 0.0301 -0.0290 -0.0382 0.0188 -0.0482 64 O1 1s -0.3312 0.3712 0.7626 -0.0820 0.0043 0.0742 -0.1203 -0.1353 0.0759 -0.1327 65 O1 2px -0.0088 -0.0248 -0.0131 0.0225 -0.0065 0.0148 -0.0016 0.0022 -0.0012 -0.0147 66 O1 2px 0.1023 0.3144 0.1403 -0.0666 -0.0190 0.0056 0.0547 -0.0317 0.0219 0.1485 67 O1 2px 0.5666 1.5060 2.9648 0.1061 -0.2505 0.7556 -0.2889 -0.6724 0.3408 0.2123 68 O1 2pz -0.0110 -0.0026 0.0070 0.0021 0.0049 0.0032 -0.0005 0.0068 -0.0012 -0.0027 69 O1 2pz 0.0837 0.0245 -0.0202 0.0428 0.0129 -0.0603 0.0398 -0.0653 0.0378 0.0280 70 O1 2pz -0.4704 0.0322 -0.3627 -0.3385 0.0798 0.1089 0.0716 -1.7107 0.2605 -0.0798 71 O1 3d0 -0.0097 0.0091 -0.0011 -0.0006 -0.0043 0.0020 0.0093 0.0027 0.0001 0.0021 72 O1 3d1+ -0.0002 0.0015 0.0053 0.0052 -0.0044 -0.0039 -0.0031 0.0278 0.0005 -0.0065 73 O1 3d2+ 0.0037 -0.0243 0.0015 0.0041 -0.0005 0.0030 -0.0041 -0.0010 -0.0009 -0.0094 74 O23 1s 0.0778 0.2028 -0.1801 0.0132 -0.0034 -0.0236 0.0126 -0.0002 -0.0153 -0.0979 75 O23 1s 0.0763 0.8489 -0.6615 0.0774 0.0098 -0.0714 -0.0144 0.0039 -0.0310 -0.2729 76 O23 2px 0.0051 0.0198 0.0138 0.0128 -0.0028 0.0139 -0.0096 -0.0086 -0.0007 0.0148 77 O23 2px 0.0324 -0.2486 -0.1389 -0.0499 0.0482 -0.1028 -0.0178 0.0634 -0.0044 -0.1485 78 O23 2px 1.5213 -1.6717 2.7122 0.1841 -0.0463 0.5893 -0.6439 -0.5973 0.0549 -0.1768 79 O23 2py -0.0277 0.0300 -0.0204 0.0191 0.0004 0.0083 -0.0089 0.0044 -0.0032 0.0252 80 O23 2py 0.2855 -0.4304 0.1723 -0.0337 0.0420 -0.0339 -0.1117 -0.0346 0.0202 -0.2535 81 O23 2py 0.8338 -2.5164 1.5104 0.0783 0.1052 0.1776 -0.5601 -0.1721 0.0275 -0.3268 82 O23 2pz 0.0235 0.0021 -0.0078 0.0015 0.0099 -0.0016 0.0038 -0.0044 -0.0021 -0.0054 83 O23 2pz -0.1786 -0.0299 0.0221 -0.0366 0.0454 0.0808 0.0046 0.0295 0.0700 0.0556 84 O23 2pz 0.4185 0.7129 0.0395 0.2477 0.2545 0.0556 0.0654 1.2010 1.1465 -0.2271 85 O23 3d2- 0.0073 -0.0438 0.0185 -0.0070 0.0037 -0.0050 -0.0041 0.0004 -0.0032 -0.0160 86 O23 3d1- -0.0054 0.0038 0.0082 0.0007 0.0079 0.0092 0.0023 0.0164 0.0087 0.0107 87 O23 3d0 0.0059 0.0135 0.0069 -0.0011 -0.0091 0.0079 0.0160 -0.0044 0.0008 0.0044 88 O23 3d1+ 0.0091 0.0073 0.0007 0.0149 0.0055 -0.0132 0.0077 0.0193 0.0041 0.0059 89 O23 3d2+ -0.0088 0.0146 0.0407 -0.0046 -0.0003 0.0050 -0.0014 -0.0059 -0.0003 0.0094 90 N12 1s -0.0308 0.0463 -0.0483 0.0059 -0.0358 -0.0329 0.0253 0.1428 0.1572 -0.0045 91 N12 2px 0.2594 0.0127 -0.1193 0.0277 0.0020 0.0020 -0.0006 0.1177 0.0109 0.0000 92 N12 2px -0.7383 0.0103 0.6145 -0.1224 0.0264 0.1026 -0.0499 -0.6489 -0.0208 0.0325 93 N12 2py -0.0251 -0.0963 0.0239 -0.0042 0.0051 -0.0036 -0.0115 0.0192 0.0187 0.0022 94 N12 2py 0.1324 0.4643 -0.0625 0.0165 0.0806 0.1031 0.0075 -0.1581 -0.0599 0.0444 95 N12 2pz -0.1573 0.1110 -0.0234 0.0083 0.0160 -0.0158 0.0188 0.0068 0.0965 0.0015 96 N12 2pz 0.4258 -0.4339 0.2181 -0.0343 0.0435 0.1437 -0.1668 -0.1479 -0.5559 0.0284 97 N3 1s 0.0463 -0.0241 0.0186 -0.0305 -0.0340 0.0264 0.0007 -0.1583 0.0840 -0.0021 98 N3 2px 0.0608 0.1292 -0.0290 0.0021 -0.0138 0.0281 -0.0010 0.0304 0.0061 0.0005 99 N3 2px -0.0385 -0.4609 0.2197 -0.0430 -0.0456 0.0247 -0.0470 -0.2559 -0.0181 -0.0305 100 N3 2pz 0.0442 0.0186 0.0129 -0.0163 -0.0081 0.0202 -0.0021 -0.0697 0.0560 0.0003 101 N3 2pz 0.0214 -0.0139 -0.1551 0.1058 0.0745 -0.1552 0.0147 0.4049 -0.2774 0.0094 102 N45 1s 0.0369 0.0812 -0.0789 -0.0329 0.0282 -0.0006 0.0439 -0.1019 -0.1830 0.0157 103 N45 2px 0.5101 0.0372 -0.1443 0.0116 -0.0052 -0.0254 0.0135 -0.0984 -0.0312 0.0031 104 N45 2px -1.1251 0.0125 0.7517 0.0207 -0.0333 0.0994 -0.1216 0.4322 0.1691 0.0476 105 N45 2py -0.0216 -0.0271 0.0143 -0.0005 0.0107 -0.0063 -0.0055 0.0038 -0.0336 0.0033 106 N45 2py 0.0998 0.1460 0.0789 0.0699 -0.1215 -0.0045 -0.0630 0.0258 0.1473 0.0891 107 N45 2pz 0.2793 -0.0107 0.0124 0.0202 0.0182 -0.0010 0.0161 0.0082 0.0788 -0.0041 108 N45 2pz -0.6325 0.0804 -0.1569 -0.1210 -0.0122 0.0431 0.0740 -0.0877 -0.5068 -0.0254 109 N6 1s -0.0261 0.0317 0.1302 0.0556 0.0015 0.0317 -0.0078 0.1197 -0.0585 0.0063 110 N6 2px 0.2374 0.0756 -0.0583 0.0032 -0.0037 -0.0188 0.0159 -0.0431 0.0134 -0.0017 111 N6 2px -0.4749 -0.2516 0.3919 0.0914 0.0274 0.0982 -0.0413 0.2033 -0.0175 -0.0528 112 N6 2pz -0.3135 -0.1007 -0.0408 -0.0235 0.0133 0.0117 0.0103 -0.0313 0.0240 -0.0018 113 N6 2pz 0.7657 0.2964 0.3214 0.1714 -0.0377 -0.0111 0.0044 0.2185 -0.1592 -0.0147 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4934 -0.0174 0.0704 2 FE1 1s -1.5609 -0.0230 0.0909 3 FE1 1s 1.0170 0.0277 -0.0838 4 FE1 1s -1.0844 -0.0376 0.4219 5 FE1 1s 2.0243 -3.8635 -7.0303 6 FE1 1s -0.1096 -0.2177 -5.0778 7 FE1 2px -0.0062 0.0037 0.0030 8 FE1 2px -0.0052 0.0034 0.0025 9 FE1 2px 0.0046 -0.0038 -0.0021 10 FE1 2px -0.0154 0.0055 0.0276 11 FE1 2px -0.0176 0.2176 -0.0120 12 FE1 2pz -0.0049 0.0342 0.0030 13 FE1 2pz 0.0067 0.0284 0.0029 14 FE1 2pz -0.0362 -0.0268 -0.0048 15 FE1 2pz 0.4750 0.0505 0.1279 16 FE1 2pz -0.4889 1.5067 3.9141 17 FE1 3d0 0.0098 -0.0005 -0.0008 18 FE1 3d0 -0.0536 0.0100 0.0009 19 FE1 3d0 -0.3919 -0.1335 0.2358 20 FE1 3d1+ -0.0002 0.0003 0.0000 21 FE1 3d1+ 0.0026 -0.0016 0.0010 22 FE1 3d1+ 0.0057 -0.0558 -0.0096 23 FE1 3d2+ 0.0001 -0.0004 -0.0006 24 FE1 3d2+ -0.0014 0.0028 0.0036 25 FE1 3d2+ 0.0008 0.0169 -0.0346 26 FE1 4f0 0.0013 0.0013 -0.0002 27 FE1 4f1+ 0.0003 -0.0004 0.0002 28 FE1 4f2+ -0.0001 0.0001 -0.0001 29 FE1 4f3+ -0.0038 0.0015 0.0007 30 FE2 1s 0.8426 -0.0096 -0.0258 31 FE2 1s 0.8914 -0.0151 -0.0385 32 FE2 1s -0.5935 0.0209 0.0414 33 FE2 1s 0.6943 -0.2521 -0.3681 34 FE2 1s -1.9071 1.8808 7.4298 35 FE2 1s 0.1071 2.1322 4.6732 36 FE2 2px 0.0008 -0.0045 0.0031 37 FE2 2px 0.0007 -0.0040 0.0025 38 FE2 2px -0.0008 0.0043 -0.0017 39 FE2 2px -0.0034 -0.0433 0.0132 40 FE2 2px 0.0481 -0.0782 -0.0371 41 FE2 2pz -0.0094 -0.0096 0.0091 42 FE2 2pz -0.0022 -0.0068 0.0086 43 FE2 2pz -0.0159 0.0021 -0.0123 44 FE2 2pz 0.3795 0.1149 0.1270 45 FE2 2pz -0.5587 1.4417 3.9823 46 FE2 3d0 -0.0094 0.0003 0.0019 47 FE2 3d0 0.0610 0.0080 -0.0112 48 FE2 3d0 0.3041 -0.2155 -0.1120 49 FE2 3d1+ 0.0000 -0.0008 -0.0005 50 FE2 3d1+ 0.0000 0.0037 0.0025 51 FE2 3d1+ 0.0053 -0.0365 -0.0080 52 FE2 3d2+ 0.0002 -0.0003 -0.0005 53 FE2 3d2+ -0.0013 0.0011 0.0032 54 FE2 3d2+ 0.0194 -0.0084 -0.0213 55 FE2 4f0 0.0038 -0.0003 0.0002 56 FE2 4f1+ 0.0000 -0.0001 0.0001 57 FE2 4f2+ -0.0001 0.0001 0.0001 58 FE2 4f3+ 0.0016 0.0008 -0.0006 59 H1 1s -0.0023 -0.0086 -0.0004 60 H1 1s 0.0629 0.1428 -0.0460 61 H23 1s -0.0019 -0.0146 -0.0040 62 H23 1s 0.0761 0.2181 -0.0175 63 O1 1s 0.0128 0.0233 -0.0017 64 O1 1s 0.0348 0.0411 0.0013 65 O1 2px 0.0045 -0.0045 -0.0008 66 O1 2px -0.0493 0.0085 0.0120 67 O1 2px -0.0974 -0.4281 0.1323 68 O1 2pz -0.0087 -0.0008 0.0024 69 O1 2pz 0.0977 0.0074 -0.0140 70 O1 2pz -0.3663 0.1192 0.5850 71 O1 3d0 -0.0014 0.0013 -0.0004 72 O1 3d1+ -0.0216 -0.0012 -0.0022 73 O1 3d2+ 0.0029 0.0013 -0.0008 74 O23 1s 0.0300 0.0588 -0.0181 75 O23 1s 0.0872 0.1260 -0.0482 76 O23 2px -0.0042 0.0030 -0.0006 77 O23 2px 0.0460 0.0003 -0.0017 78 O23 2px 0.0396 0.2267 -0.0677 79 O23 2py -0.0067 0.0071 -0.0002 80 O23 2py 0.0725 -0.0157 -0.0033 81 O23 2py 0.0801 0.5543 -0.0616 82 O23 2pz -0.0171 -0.0015 0.0049 83 O23 2pz 0.1912 0.0157 -0.0301 84 O23 2pz -0.7833 0.4288 1.1839 85 O23 3d2- 0.0053 0.0024 -0.0021 86 O23 3d1- 0.0362 0.0056 0.0044 87 O23 3d0 -0.0027 0.0016 -0.0004 88 O23 3d1+ 0.0207 0.0018 0.0015 89 O23 3d2+ -0.0024 -0.0038 -0.0007 90 N12 1s -0.0397 0.1110 -0.0051 91 N12 2px -0.0054 0.0259 -0.0183 92 N12 2px -0.0486 -0.1514 0.1262 93 N12 2py -0.0047 0.0389 -0.0273 94 N12 2py -0.0973 -0.2320 0.1746 95 N12 2pz -0.0101 0.0434 0.0104 96 N12 2pz 0.0065 -0.2140 -0.1612 97 N3 1s -0.0194 0.0518 0.0075 98 N3 2px -0.0036 -0.0152 0.0109 99 N3 2px 0.0746 0.0899 -0.0909 100 N3 2pz -0.0086 0.0262 0.0075 101 N3 2pz 0.0113 -0.1052 -0.0955 102 N45 1s 0.0380 0.0556 -0.0242 103 N45 2px 0.0032 0.0235 0.0049 104 N45 2px 0.0222 -0.1473 -0.0317 105 N45 2py 0.0027 0.0370 0.0116 106 N45 2py 0.0613 -0.2298 -0.0734 107 N45 2pz -0.0092 -0.0055 0.0155 108 N45 2pz 0.0292 -0.0400 -0.1831 109 N6 1s 0.0162 0.0306 -0.0124 110 N6 2px -0.0019 -0.0244 -0.0075 111 N6 2px -0.0371 0.1433 0.0480 112 N6 2pz -0.0024 0.0016 0.0103 113 N6 2pz 0.0032 -0.0326 -0.0939 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9852 1.9736 1.9707 1.9704 1.9661 1.0224 1 FE1 2py 0.0677 0.0327 -0.0055 0.0807 -0.0003 -0.0076 0.0042 0.0131 -0.0061 0.0003 2 FE1 2py 0.4451 0.2156 -0.0365 0.5369 -0.0018 -0.0520 0.0286 0.0902 -0.0421 0.0025 3 FE1 2py 0.2301 0.1104 -0.0024 0.3054 -0.0041 -0.0196 0.0134 0.0431 -0.0163 -0.0030 4 FE1 2py 0.0291 -0.0123 -0.0006 -0.0077 0.0342 0.0068 -0.0166 -0.0552 0.0741 -0.0257 5 FE1 2py 0.1340 0.0930 -0.0973 -0.1850 -0.0553 -0.0069 0.0026 0.0025 -0.0192 0.0225 6 FE1 3d2- 0.0105 0.0084 -0.0224 -0.0189 -0.0017 0.0182 0.0117 0.0453 -0.0231 0.1980 7 FE1 3d2- 0.0194 0.0129 -0.0236 -0.0280 -0.0045 0.0183 0.0068 0.0267 -0.0175 0.0675 8 FE1 3d2- 0.0374 -0.0070 -0.0534 -0.0410 0.0707 -0.0487 0.0033 0.0057 0.0067 0.0081 9 FE1 3d1- 0.0119 0.0153 -0.0310 -0.0271 -0.0025 -0.0310 0.0152 0.0483 -0.0133 -0.5871 10 FE1 3d1- 0.0263 0.0224 -0.0356 -0.0415 -0.0051 -0.0227 0.0082 0.0244 -0.0162 -0.1876 11 FE1 3d1- 0.1163 0.0838 -0.0789 -0.1656 -0.0655 0.0032 0.0115 0.0381 -0.0614 0.0603 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0016 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0004 -0.0019 0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0017 0.0007 -0.0034 0.0001 0.0009 -0.0004 -0.0013 -0.0008 0.0002 15 FE2 2py 0.0243 -0.0819 -0.0365 0.0104 -0.0623 -0.0076 0.0002 0.0009 0.0171 -0.0008 16 FE2 2py 0.1603 -0.5416 -0.2423 0.0695 -0.4194 -0.0528 0.0012 0.0062 0.1194 -0.0056 17 FE2 2py 0.0806 -0.2751 -0.1106 0.0365 -0.2233 -0.0168 0.0017 0.0041 0.0415 0.0039 18 FE2 2py 0.0457 -0.0200 -0.0185 -0.0428 0.0475 0.0363 0.0001 0.0312 -0.1422 0.0278 19 FE2 2py 0.0068 -0.1162 -0.0607 0.0447 0.2477 -0.0339 -0.0086 -0.0265 0.0138 -0.0243 20 FE2 3d2- 0.0014 -0.0103 -0.0193 0.0073 0.0397 0.0395 -0.0051 0.0077 0.0953 -0.2527 21 FE2 3d2- -0.0003 -0.0159 -0.0171 0.0098 0.0453 0.0280 -0.0032 0.0021 0.0590 -0.0665 22 FE2 3d2- 0.0639 0.0017 -0.0633 -0.0699 0.0528 0.0083 -0.0032 0.0124 0.0271 0.0078 23 FE2 3d1- 0.0033 0.0163 0.0365 -0.0079 -0.0625 0.0525 -0.0054 -0.0170 -0.1009 -0.5951 24 FE2 3d1- 0.0008 0.0261 0.0345 -0.0099 -0.0745 0.0349 -0.0013 -0.0046 -0.0584 -0.1332 25 FE2 3d1- 0.0304 0.0961 0.0191 -0.0774 -0.1825 0.0556 0.0002 0.0376 -0.0791 0.0655 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0019 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0015 0.0002 0.0011 0.0021 0.0003 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0016 -0.0002 0.0006 29 H23 1s -0.0435 0.0327 -0.1461 0.0416 0.0004 0.0804 -0.0724 -0.2736 -0.1469 -0.0009 30 H23 1s -0.0844 0.0120 0.0747 0.0937 -0.1149 0.0381 -0.0323 -0.1040 -0.0658 -0.0009 31 O1 2py 0.0272 -0.0163 0.0035 -0.0051 0.0103 0.4670 0.3568 0.0332 0.0624 0.0083 32 O1 2py 0.0133 -0.0123 0.0101 0.0059 -0.0012 0.3857 0.3026 0.0286 0.0565 0.0037 33 O1 2py -0.0826 0.0092 0.0945 0.0866 -0.1114 0.0961 0.0856 0.0077 0.0091 -0.0049 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0013 0.0039 0.0009 0.0010 -0.0006 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0004 -0.0023 -0.0019 -0.0001 -0.0005 0.0010 36 O23 1s 0.2668 -0.1773 0.5155 -0.1425 0.0407 -0.0226 -0.0204 -0.0823 -0.0540 -0.0018 37 O23 1s -0.3861 0.2231 -0.5384 0.2342 -0.1340 0.0895 0.0384 0.1768 0.0746 0.0146 38 O23 2px -0.0355 0.0192 0.0314 -0.0108 -0.0134 -0.4443 0.6641 0.0207 0.1360 -0.0134 39 O23 2px -0.0429 0.0219 0.0228 0.0016 -0.0278 -0.3627 0.5560 0.0193 0.1086 -0.0031 40 O23 2px 0.0143 0.0073 -0.0037 -0.0240 0.0033 -0.0878 0.1417 -0.0149 0.0233 0.0124 41 O23 2py -0.0107 0.0039 0.0525 -0.0264 -0.0049 0.0660 -0.2061 0.6602 0.2910 -0.0025 42 O23 2py -0.0503 0.0179 0.0563 0.0156 -0.0565 0.0586 -0.1748 0.5578 0.2429 0.0045 43 O23 2py -0.1375 0.0171 0.1737 0.1346 -0.1942 0.0295 -0.0571 0.1255 0.0441 0.0113 44 O23 2pz -0.0407 -0.0715 -0.0462 0.0073 0.0271 -0.0309 0.1245 0.3703 -0.6925 0.0581 45 O23 2pz -0.0517 -0.0921 -0.0298 0.0396 0.0654 -0.0368 0.1030 0.2976 -0.5551 0.0513 46 O23 2pz 0.1080 0.1403 -0.0497 -0.1870 -0.2145 0.0517 0.0322 0.1089 -0.1329 0.0698 47 O23 3d2- -0.0095 0.0060 -0.0172 0.0053 -0.0020 0.0066 -0.0076 -0.0121 -0.0068 -0.0005 48 O23 3d1- -0.0017 -0.0052 0.0008 0.0019 0.0042 -0.0005 0.0010 -0.0048 -0.0013 -0.0034 49 O23 3d0 0.0007 -0.0004 0.0082 -0.0018 -0.0013 -0.0021 0.0026 0.0120 0.0126 0.0004 50 O23 3d1+ -0.0017 -0.0040 0.0001 0.0016 0.0028 0.0023 -0.0038 -0.0001 -0.0014 -0.0030 51 O23 3d2+ 0.0044 -0.0030 0.0101 -0.0032 0.0009 -0.0033 -0.0029 0.0116 0.0049 -0.0004 52 N12 1s 0.0741 0.0395 -0.0581 -0.0948 -0.0060 -0.0102 0.0022 0.0052 -0.0079 0.0085 53 N12 2px -0.1849 -0.0970 0.1455 0.2408 0.0123 0.0254 -0.0027 -0.0110 0.0167 -0.0212 54 N12 2px -0.1840 -0.0939 0.1515 0.2399 -0.0003 0.0330 -0.0097 -0.0132 0.0155 -0.0390 55 N12 2py -0.3150 -0.1653 0.2491 0.4109 0.0209 0.0422 -0.0106 -0.0216 0.0333 -0.0446 56 N12 2py -0.3991 -0.2089 0.3085 0.5179 0.0287 0.0479 -0.0077 -0.0203 0.0382 -0.0851 57 N12 2pz -0.2634 -0.1378 0.2073 0.3427 0.0172 0.0304 -0.0070 -0.0168 0.0237 -0.0394 58 N12 2pz -0.3099 -0.1693 0.2397 0.4079 0.0390 0.0357 -0.0112 -0.0283 0.0526 -0.0724 59 N3 2py 0.0024 0.0013 -0.0012 -0.0028 -0.0002 -0.0007 0.0006 -0.0021 0.0022 -0.0038 60 N3 2py -0.0402 -0.0242 0.0223 0.0515 0.0160 -0.0039 -0.0009 0.0041 0.0044 -0.0084 61 N45 1s 0.0144 -0.0528 -0.0386 0.0080 0.1198 -0.0128 -0.0010 -0.0044 0.0157 -0.0116 62 N45 2px -0.0368 0.1295 0.0956 -0.0175 -0.3014 0.0313 0.0045 0.0080 -0.0321 0.0293 63 N45 2px -0.0511 0.1211 0.1055 0.0012 -0.2938 0.0186 0.0060 0.0067 -0.0391 0.0334 64 N45 2py -0.0630 0.2208 0.1634 -0.0303 -0.5159 0.0509 0.0028 0.0182 -0.0638 0.0559 65 N45 2py -0.0832 0.2888 0.2053 -0.0393 -0.6608 0.0604 0.0033 0.0252 -0.0650 0.0838 66 N45 2pz 0.0522 -0.1817 -0.1340 0.0244 0.4225 -0.0357 -0.0029 -0.0110 0.0475 -0.0466 67 N45 2pz 0.0372 -0.2044 -0.1339 0.0513 0.4653 -0.0753 -0.0033 -0.0380 0.0748 -0.0713 68 N6 2py 0.0004 -0.0020 -0.0013 0.0001 0.0039 -0.0017 0.0020 0.0008 -0.0038 0.0024 69 N6 2py 0.0036 0.0348 0.0086 -0.0196 -0.0664 0.0136 0.0001 0.0054 0.0036 0.0120 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0123 0.9919 0.9818 0.0215 0.0192 0.0182 0.0136 0.0092 0.0068 0.0062 1 FE1 2py 0.0004 0.0010 -0.0011 0.0076 0.0085 0.0175 -0.0002 -0.0343 0.0088 -0.0326 2 FE1 2py 0.0031 0.0073 -0.0078 0.0610 0.0705 0.1441 -0.0016 -0.3031 0.0801 -0.3052 3 FE1 2py -0.0052 -0.0019 0.0026 -0.0200 -0.0062 -0.0344 0.0010 0.1773 -0.0666 0.2418 4 FE1 2py 0.0084 -0.0416 0.0008 -0.0065 -0.2005 -0.3783 0.0071 0.3436 -0.0070 0.5987 5 FE1 2py 0.0269 0.0388 -0.0261 0.0145 0.0276 0.0195 0.0026 0.0468 0.1282 -0.0819 6 FE1 3d2- -0.5924 -0.5925 -0.1986 0.0825 -0.0146 -0.0224 -0.0042 0.1702 -0.1914 -0.3297 7 FE1 3d2- -0.1790 -0.1728 -0.0635 -0.0629 -0.0104 0.0024 0.0036 -0.2245 0.2517 0.6404 8 FE1 3d2- 0.0454 0.0021 -0.0381 0.0787 0.0244 0.0448 -0.0051 -0.0557 0.1375 -0.0170 9 FE1 3d1- -0.2122 -0.2135 0.5893 -0.0620 0.0381 -0.0273 0.0034 0.1049 0.3937 -0.2672 10 FE1 3d1- -0.0629 -0.0591 0.1850 0.0274 -0.0611 0.0099 -0.0041 -0.1508 -0.7124 0.5839 11 FE1 3d1- 0.0309 0.0896 -0.0270 -0.0476 0.1245 0.2050 -0.0023 -0.0655 -0.0683 -0.2870 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0100 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 -0.0003 0.0001 0.0049 -0.0001 0.0015 -0.0001 0.0051 0.0032 -0.0026 14 FE1 4f1- -0.0001 0.0002 -0.0001 -0.0026 0.0024 0.0058 0.0002 0.0018 0.0125 -0.0072 15 FE2 2py 0.0009 -0.0015 -0.0014 0.0179 -0.0057 -0.0199 0.0001 -0.0311 0.0236 0.0139 16 FE2 2py 0.0064 -0.0107 -0.0105 0.1444 -0.0460 -0.1625 0.0008 -0.2704 0.2134 0.1276 17 FE2 2py -0.0059 0.0030 0.0034 -0.0392 0.0170 0.0410 0.0018 0.1667 -0.1614 -0.0968 18 FE2 2py 0.0047 0.0503 0.0108 -0.3528 0.1184 0.5197 -0.0325 0.4074 -0.3789 -0.4065 19 FE2 2py 0.0316 -0.0441 -0.0195 0.0660 -0.0291 0.0025 -0.0097 0.1183 0.0339 0.0160 20 FE2 3d2- -0.5926 0.5916 -0.2479 0.0719 0.0216 0.1033 0.0012 0.1381 0.0456 0.2354 21 FE2 3d2- -0.1302 0.1229 -0.0598 -0.0681 -0.0218 -0.0993 -0.0014 -0.2162 -0.1205 -0.4424 22 FE2 3d2- 0.0455 -0.0047 -0.0239 -0.0514 -0.0028 -0.1268 -0.0161 -0.1194 0.0914 -0.1049 23 FE2 3d1- 0.2550 -0.2525 -0.5900 0.0706 -0.0149 0.0097 -0.0034 -0.1104 -0.2469 -0.0744 24 FE2 3d1- 0.0501 -0.0454 -0.1267 -0.0516 0.0200 -0.0113 0.0052 0.1942 0.4872 0.1832 25 FE2 3d1- -0.0353 0.0919 0.0382 -0.2413 0.0686 0.2014 -0.0272 0.0237 -0.0872 -0.2619 26 FE2 4f3- -0.0001 0.0001 0.0000 0.0001 0.0000 0.0001 0.0102 0.0000 -0.0003 -0.0003 27 FE2 4f2- 0.0010 -0.0008 0.0001 -0.0048 0.0000 -0.0024 0.0002 -0.0090 0.0001 -0.0040 28 FE2 4f1- -0.0004 0.0000 0.0005 -0.0007 -0.0017 -0.0046 0.0002 0.0074 0.0127 -0.0042 29 H23 1s -0.0380 0.0047 0.0432 -0.0435 -0.5331 0.2150 -0.0071 -0.1746 -0.0974 -0.0035 30 H23 1s -0.0776 0.0046 0.0683 -0.1064 -0.6575 0.2623 -0.0180 -0.1457 -0.0538 0.0124 31 O1 2py 0.0453 -0.0034 0.0651 0.6302 -0.0711 0.2028 -0.5559 0.2008 0.0409 -0.0040 32 O1 2py 0.0389 -0.0026 0.0622 -0.3657 0.0579 -0.1470 0.5274 -0.2500 -0.1240 0.0047 33 O1 2py -0.0404 0.0029 0.0430 -0.1760 0.0351 -0.0625 0.3441 -0.1977 -0.1541 0.0444 34 O1 3d2- 0.0010 0.0003 0.0012 0.0132 0.0078 -0.0029 0.0418 -0.0591 -0.1054 0.0099 35 O1 3d1- -0.0006 -0.0008 -0.0006 0.0101 -0.0045 -0.0081 -0.0046 0.0028 0.0728 0.1487 36 O23 1s -0.0876 0.0017 0.0649 0.1885 -0.3482 0.1326 -0.0034 -1.1051 -0.0271 -0.0663 37 O23 1s 0.1341 0.0137 -0.0861 -0.1471 0.2622 -0.0248 -0.0083 -0.2332 0.1133 -0.1133 38 O23 2px 0.0108 -0.0043 -0.1066 -0.7554 -0.4518 0.0106 -0.9082 0.0037 0.1079 -0.0268 39 O23 2px 0.0193 0.0013 -0.1054 0.3722 0.0492 0.1135 0.8472 0.0970 0.0859 -0.0473 40 O23 2px 0.0298 0.0020 -0.0340 0.2092 -0.0303 0.0486 0.5428 -0.0101 0.0870 -0.0362 41 O23 2py 0.1125 -0.0169 -0.0495 0.0198 -0.9489 0.4405 0.5232 0.4252 0.2375 -0.0777 42 O23 2py 0.1142 -0.0055 -0.0542 -0.1272 0.2164 -0.1137 -0.4997 -0.3504 -0.0576 -0.0398 43 O23 2py -0.0304 0.0134 0.0282 -0.0696 0.0484 -0.0491 -0.3331 -0.4482 -0.1640 0.0106 44 O23 2pz -0.0342 0.1840 0.0075 0.2418 -0.4600 -1.0689 -0.0090 0.1264 -0.0875 -0.2571 45 O23 2pz -0.0186 0.1638 -0.0009 -0.0696 0.2633 0.5746 0.0133 -0.1455 0.1235 0.0624 46 O23 2pz 0.0012 0.1188 -0.0064 -0.1909 0.2284 0.2638 0.0128 -0.2089 0.1514 0.0457 47 O23 3d2- -0.0028 0.0003 0.0044 0.0022 -0.0550 0.0200 -0.0437 -0.1273 -0.1790 0.0372 48 O23 3d1- -0.0010 -0.0055 0.0004 0.0031 -0.0115 -0.0140 0.0047 0.0358 -0.0015 0.1337 49 O23 3d0 0.0010 -0.0018 -0.0038 -0.0062 0.0358 -0.0404 0.0002 -0.0972 0.2158 -0.0489 50 O23 3d1+ 0.0001 -0.0021 0.0010 -0.0112 -0.0004 0.0024 -0.0105 0.0182 -0.0857 -0.0957 51 O23 3d2+ 0.0029 0.0001 -0.0012 0.0125 0.0430 -0.0160 -0.0691 0.0014 -0.0174 -0.0078 52 N12 1s 0.0094 0.0127 -0.0099 0.0154 0.0053 0.0235 -0.0003 -0.0355 0.0165 -0.0349 53 N12 2px -0.0334 -0.0399 0.0249 -0.0353 -0.0131 -0.0474 0.0093 0.0480 -0.0289 0.1306 54 N12 2px -0.0541 -0.0489 0.0511 -0.0394 -0.0425 -0.0466 -0.0145 0.0105 -0.1594 0.1996 55 N12 2py -0.0525 -0.0651 0.0501 -0.0549 -0.0332 -0.0988 -0.0035 0.1087 -0.1027 0.2186 56 N12 2py -0.1030 -0.1203 0.0913 -0.0373 -0.0664 -0.0850 0.0082 -0.1000 -0.1956 0.4231 57 N12 2pz -0.0422 -0.0509 0.0435 -0.0342 -0.0223 -0.0645 0.0009 0.0858 -0.0960 0.1654 58 N12 2pz -0.0791 -0.1074 0.0687 -0.0248 -0.0924 -0.1390 0.0011 -0.0307 -0.1231 0.4149 59 N3 2py 0.0026 0.0019 0.0034 0.0033 -0.0051 -0.0080 0.0046 0.0128 -0.0243 -0.0041 60 N3 2py -0.0049 -0.0172 0.0012 0.0113 0.0061 0.0002 -0.0086 -0.0597 0.0396 0.0357 61 N45 1s 0.0145 -0.0174 -0.0125 0.0314 -0.0124 -0.0237 0.0002 -0.0307 0.0596 0.0319 62 N45 2px -0.0442 0.0485 0.0325 -0.0665 0.0200 0.0400 0.0100 0.0402 -0.1317 -0.0953 63 N45 2px -0.0573 0.0515 0.0440 -0.0133 0.0112 0.0799 0.0090 0.0156 -0.1082 -0.0211 64 N45 2py -0.0733 0.0833 0.0597 -0.1151 0.0441 0.0999 -0.0070 0.0864 -0.2430 -0.1478 65 N45 2py -0.1139 0.1283 0.0867 -0.0857 0.0177 0.0687 -0.0102 -0.1129 -0.1471 -0.1564 66 N45 2pz 0.0591 -0.0648 -0.0490 0.0726 -0.0286 -0.0711 0.0005 -0.0733 0.1952 0.1095 67 N45 2pz 0.0848 -0.1116 -0.0658 0.2004 -0.0502 -0.1192 0.0164 0.0635 0.1546 0.2214 68 N6 2py 0.0017 -0.0005 0.0015 0.0008 0.0045 0.0153 0.0060 0.0088 -0.0078 0.0087 69 N6 2py -0.0066 0.0184 0.0045 -0.0308 -0.0012 -0.0365 -0.0025 -0.0699 0.0175 -0.0618 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0350 -0.0015 -0.0464 0.0314 0.0033 0.0135 0.0007 -0.0039 0.0001 -0.0305 2 FE1 2py 0.3282 -0.0169 -0.4480 0.3128 0.0350 0.1352 0.0053 -0.0321 0.0013 -0.3322 3 FE1 2py -0.2754 0.0106 0.4250 -0.3501 -0.0406 -0.1561 -0.0089 0.0513 -0.0005 0.4047 4 FE1 2py -0.4268 -0.0873 0.5370 0.2450 -0.5486 -0.2155 -0.0349 0.1845 0.0148 -0.4261 5 FE1 2py -0.1726 -0.1340 0.1571 0.0342 0.2879 0.0622 0.0059 -0.0362 -0.0017 -0.0125 6 FE1 3d2- 0.0642 -0.3275 0.0671 -0.0548 -0.0265 0.0339 -0.0021 0.0037 -0.0005 -0.1800 7 FE1 3d2- -0.0444 0.6843 -0.1199 0.0959 -0.0430 -0.0529 0.0105 -0.0385 -0.0013 0.4272 8 FE1 3d2- 0.0260 0.0553 -0.1008 -0.0683 0.0022 0.0292 0.0040 -0.0347 -0.0016 -0.3127 9 FE1 3d1- -0.2438 0.0068 -0.1540 0.0426 -0.0310 -0.0341 -0.0055 0.0302 0.0022 0.1002 10 FE1 3d1- 0.5249 0.1060 0.2845 -0.1281 -0.0967 0.1186 0.0230 -0.1241 -0.0093 -0.2220 11 FE1 3d1- 0.0487 -0.0312 -0.0487 -0.2055 0.1280 0.0676 -0.0199 0.0944 0.0056 0.3811 12 FE1 4f3- -0.0002 0.0003 0.0005 0.0003 0.0010 0.0005 0.0053 0.0045 -0.0575 0.0012 13 FE1 4f2- -0.0027 0.0121 0.0013 -0.0265 -0.0157 0.0081 0.0058 -0.0295 -0.0022 0.0643 14 FE1 4f1- 0.0225 0.0000 0.0213 -0.0572 -0.0039 0.0302 0.0094 -0.0518 -0.0035 -0.0652 15 FE2 2py -0.0130 -0.0433 0.0251 0.0251 -0.0107 -0.0137 0.0022 -0.0095 -0.0007 0.0123 16 FE2 2py -0.1187 -0.4044 0.2345 0.2439 -0.1039 -0.1409 0.0210 -0.0902 -0.0066 0.1334 17 FE2 2py 0.0990 0.3537 -0.2308 -0.2739 0.1106 0.1622 -0.0271 0.1182 0.0086 -0.1560 18 FE2 2py 0.2447 0.5398 -0.3167 0.2187 0.1809 0.4910 -0.0659 0.2972 0.0192 0.3319 19 FE2 2py 0.2047 0.1047 -0.1531 0.0186 0.0099 -0.3557 0.0300 -0.1157 -0.0069 -0.0860 20 FE2 3d2- -0.0224 -0.2227 -0.2794 -0.0509 -0.0416 -0.0257 0.0020 -0.0090 -0.0011 0.0918 21 FE2 3d2- -0.0471 0.4792 0.5957 0.0867 0.0613 0.1755 -0.0040 0.0064 0.0014 -0.2174 22 FE2 3d2- 0.0422 -0.0309 0.1513 -0.0367 0.0042 -0.0136 0.0126 -0.0596 -0.0048 0.1843 23 FE2 3d1- -0.3605 0.1230 -0.1448 -0.0443 -0.0478 0.0433 0.0035 -0.0212 -0.0014 0.0422 24 FE2 3d1- 0.7872 -0.3060 0.2132 0.1334 0.1583 -0.2874 -0.0111 0.0822 0.0061 -0.0965 25 FE2 3d1- 0.0430 0.1241 0.0812 0.2258 0.1011 0.1748 0.0102 -0.0488 -0.0032 0.2842 26 FE2 4f3- -0.0003 0.0002 0.0005 0.0004 0.0002 -0.0001 -0.0575 -0.0108 -0.0131 0.0003 27 FE2 4f2- -0.0064 -0.0112 0.0019 0.0333 0.0036 -0.0301 -0.0047 0.0267 0.0024 0.0273 28 FE2 4f1- -0.0003 0.0169 -0.0129 -0.0404 -0.0117 0.0125 0.0057 -0.0311 -0.0024 -0.0074 29 H23 1s -0.0685 -0.1793 -0.0631 0.3847 0.0486 -0.0690 -0.0073 0.0395 0.0017 0.0512 30 H23 1s -0.0479 -0.1148 -0.0195 0.2336 -0.0376 0.0185 -0.0171 0.0876 0.0047 0.0510 31 O1 2py -0.0017 0.1760 0.0980 0.0582 0.0044 0.0255 0.0539 -0.0542 0.0651 0.0207 32 O1 2py 0.0063 -0.3187 -0.1800 -0.1663 -0.0106 -0.0413 -0.0970 0.0922 -0.1161 -0.0408 33 O1 2py -0.0171 -0.1769 -0.1060 -0.0854 -0.1156 0.1096 0.1047 -0.0069 0.1399 0.1072 34 O1 3d2- -0.0089 -0.1984 -0.1435 -0.2452 -0.1023 0.1159 0.3756 -0.2408 0.4465 0.2022 35 O1 3d1- -0.1548 -0.0068 -0.1448 -0.0180 0.0321 0.1251 0.4555 0.1314 -0.3225 -0.6664 36 O23 1s -0.0234 0.0464 0.0396 -0.5147 0.4630 -0.4795 -0.1104 0.6058 0.0429 -0.1023 37 O23 1s -0.0170 -0.0560 0.0646 -0.1790 0.4589 -0.5447 -0.1430 0.7856 0.0573 -0.1799 38 O23 2px 0.0268 -0.1806 -0.0798 -0.1857 -0.0627 0.0347 0.0802 -0.0343 0.1162 -0.0309 39 O23 2px -0.0272 0.1034 0.0983 0.5429 0.1483 -0.1555 -0.1570 0.1330 -0.2005 0.0713 40 O23 2px -0.0150 0.0764 0.0674 0.1119 0.0004 0.0246 0.1608 0.0943 0.2504 -0.0298 41 O23 2py 0.0478 0.0672 0.0629 -0.1834 -0.0976 0.1190 -0.0074 -0.1925 -0.0842 -0.0097 42 O23 2py -0.0390 -0.4967 -0.1954 0.5748 0.2325 -0.3576 -0.0078 0.4609 0.1561 0.0382 43 O23 2py -0.0687 -0.2098 -0.1039 0.0235 -0.2289 0.2187 -0.1247 0.0767 -0.1400 0.1596 44 O23 2pz 0.0272 0.1999 -0.3612 0.0308 -0.0303 -0.0316 -0.0018 0.0156 0.0006 0.0896 45 O23 2pz -0.4632 -0.3613 0.6618 -0.0532 -0.0288 0.0617 -0.0005 -0.0166 0.0002 -0.3287 46 O23 2pz -0.6484 -0.5620 0.9428 0.0317 -0.0844 -0.0696 0.0028 -0.0100 -0.0003 0.2494 47 O23 3d2- -0.0738 -0.1639 -0.1020 0.6209 -0.0473 0.1131 -0.2055 -0.5992 -0.5017 0.1488 48 O23 3d1- 0.3079 0.1771 -0.4770 0.0093 0.2462 0.2451 -0.4713 -0.0708 0.3230 -0.2253 49 O23 3d0 0.0796 0.2043 0.1394 -0.2643 -0.0723 0.2370 0.1949 -0.9927 -0.0725 -0.1685 50 O23 3d1+ 0.3562 0.1109 -0.1062 0.0283 0.1048 0.0188 0.7906 0.2062 -0.5603 0.6403 51 O23 3d2+ 0.0300 -0.1377 -0.1093 -0.6395 -0.0875 0.0452 -0.5549 -0.0438 -0.8051 0.1459 52 N12 1s 0.0555 0.0260 -0.0269 0.0215 -0.2419 -0.0212 -0.0047 0.0245 0.0012 -0.0109 53 N12 2px -0.0971 0.0016 0.0564 -0.0232 0.3759 0.0285 0.0114 -0.0535 -0.0037 0.0421 54 N12 2px 0.1283 0.1580 0.0531 0.0324 -0.6664 -0.0572 0.0018 0.1627 -0.0689 0.0662 55 N12 2py -0.1414 -0.0320 0.1210 -0.0466 0.6608 0.0545 0.0187 -0.0955 -0.0048 0.0243 56 N12 2py 0.2500 0.2872 0.0918 0.0414 -1.2035 -0.0965 -0.0512 0.1614 0.0546 -0.0978 57 N12 2pz -0.1009 -0.0366 0.1148 -0.0502 0.5393 0.0507 0.0151 -0.0771 -0.0042 0.0092 58 N12 2pz 0.1746 0.2436 0.0704 0.0871 -1.0040 -0.0928 -0.0177 0.0891 0.0057 -0.2588 59 N3 2py 0.0124 -0.0157 0.0098 -0.0013 0.0040 0.0022 0.0007 -0.0011 -0.0005 -0.0224 60 N3 2py 0.0119 0.0087 -0.0005 -0.0036 -0.0258 0.0008 0.0268 -0.0405 -0.0477 -0.1051 61 N45 1s -0.0018 -0.0546 0.0421 0.0224 -0.0090 0.2365 -0.0168 0.0629 0.0037 0.0373 62 N45 2px -0.0144 0.1444 -0.0435 -0.0245 0.0191 -0.3423 0.0265 -0.1072 -0.0062 -0.0669 63 N45 2px -0.1595 0.0797 0.0442 0.0139 -0.0511 0.6778 -0.1524 0.2525 0.0190 0.0416 64 N45 2py -0.0652 0.2352 -0.1163 -0.0503 0.0282 -0.5982 0.0484 -0.1893 -0.0113 -0.0985 65 N45 2py -0.2545 0.1523 0.1556 0.0348 -0.0675 1.3039 -0.0527 0.4039 0.0225 0.2113 66 N45 2pz 0.0625 -0.1948 0.1186 0.0515 -0.0173 0.5046 -0.0403 0.1592 0.0095 0.0787 67 N45 2pz 0.1856 -0.1755 -0.1507 -0.0909 0.0089 -0.9912 0.0661 -0.2440 -0.0145 -0.2871 68 N6 2py -0.0199 -0.0072 -0.0213 -0.0037 -0.0026 -0.0071 0.0003 -0.0035 -0.0001 0.0081 69 N6 2py 0.0117 0.0124 0.0343 0.0054 0.0102 0.0424 -0.0410 -0.0536 -0.0019 0.0659 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0090 -0.0589 0.0432 0.0152 -0.0018 0.0032 0.0058 -0.0015 0.0226 -0.0149 2 FE1 2py 0.0963 -0.6724 0.5278 0.1820 -0.0134 0.0384 0.0702 -0.0189 0.2766 -0.2186 3 FE1 2py -0.1256 0.8300 -0.6775 -0.2491 0.0291 -0.0543 -0.0974 0.0257 -0.3836 0.4087 4 FE1 2py 0.0235 -0.1539 0.5215 0.1019 -0.3118 0.1381 0.1937 -0.0182 0.4325 -1.6061 5 FE1 2py 0.0793 -0.0384 0.0744 -0.0220 -0.0532 0.0070 0.0087 0.0048 -0.0143 -0.0570 6 FE1 3d2- 0.1182 0.1142 -0.0467 0.0068 0.0048 -0.0010 -0.0016 0.0042 -0.0497 -0.1246 7 FE1 3d2- -0.2859 -0.3634 0.1377 0.0129 0.0106 -0.0060 -0.0060 -0.0117 0.1369 0.4994 8 FE1 3d2- 0.1558 0.1645 -0.0511 -0.0443 0.0881 -0.0244 -0.0364 0.0046 -0.1293 -0.1536 9 FE1 3d1- -0.0668 0.0600 -0.0495 -0.0181 -0.0109 0.0064 0.0100 -0.0004 0.0155 -0.2089 10 FE1 3d1- 0.1621 -0.2712 0.1461 0.0906 0.0640 -0.0292 -0.0413 -0.0007 -0.0342 0.8303 11 FE1 3d1- -0.0630 -0.1522 -0.0775 -0.0274 0.1237 -0.0281 -0.0204 0.0010 -0.0171 -0.4984 12 FE1 4f3- -0.0006 -0.0058 -0.0015 -0.0021 0.0186 0.0406 -0.0392 0.9933 0.0664 0.0000 13 FE1 4f2- -0.0730 -0.2065 0.1755 0.0751 0.3736 -0.1369 -0.1847 0.0455 -0.8237 -0.1154 14 FE1 4f1- 0.0769 -0.5935 -0.6680 -0.3957 -0.0575 0.0189 0.0220 -0.0009 -0.0459 -0.0504 15 FE2 2py 0.0228 -0.0166 -0.0303 0.0616 0.0367 -0.0116 -0.0124 -0.0021 0.0198 0.0118 16 FE2 2py 0.2491 -0.1815 -0.3534 0.7270 0.4369 -0.1382 -0.1475 -0.0250 0.2439 0.1710 17 FE2 2py -0.3107 0.2307 0.4345 -0.8957 -0.5817 0.1827 0.1951 0.0328 -0.3167 -0.3059 18 FE2 2py 0.3030 0.0278 -0.3087 0.2211 0.6487 -0.1816 -0.1928 -0.0220 0.1362 0.9934 19 FE2 2py 0.0692 0.0171 -0.0766 0.0221 0.0245 -0.0048 -0.0077 -0.0025 -0.0149 0.0731 20 FE2 3d2- 0.2392 0.0059 0.0598 -0.0743 -0.0395 0.0309 0.0459 0.0051 -0.0492 0.0625 21 FE2 3d2- -0.5774 -0.0569 -0.1656 0.2573 0.1114 -0.0864 -0.1284 -0.0159 0.1524 -0.2150 22 FE2 3d2- 0.2944 0.0336 0.0977 -0.0407 -0.1183 0.0787 0.1271 0.0135 -0.0313 -0.3714 23 FE2 3d1- 0.1376 -0.0273 -0.0301 0.0696 0.0076 0.0062 0.0137 -0.0003 0.0073 -0.0913 24 FE2 3d1- -0.3212 0.1353 0.0973 -0.2905 -0.0314 -0.0075 -0.0241 0.0040 -0.0551 0.3410 25 FE2 3d1- 0.2894 -0.0292 -0.0417 -0.0623 0.1373 -0.0137 0.0124 0.0052 -0.0403 -0.0983 26 FE2 4f3- 0.0002 0.0000 0.0030 -0.0055 -0.0940 -0.8651 0.4841 0.0561 -0.0041 0.0005 27 FE2 4f2- 0.1320 0.0614 0.1344 -0.4587 0.3681 -0.3683 -0.5858 -0.0368 0.3201 -0.0633 28 FE2 4f1- 0.0451 -0.0695 -0.0196 0.2502 -0.7060 -0.2490 -0.5808 0.0081 -0.1105 0.0273 29 H23 1s -0.1389 0.0686 -0.0501 -0.0943 -0.0538 0.0048 -0.0028 0.0047 -0.0578 -0.0652 30 H23 1s -0.0736 0.1445 0.1490 0.0172 0.1576 0.0161 0.0618 -0.0100 0.1780 0.3364 31 O1 2py -0.0892 -0.0286 0.0130 0.0341 0.0339 -0.0184 -0.0060 0.0052 0.0596 -0.0290 32 O1 2py 0.1810 0.0505 -0.0379 -0.0763 -0.0830 0.0309 0.0111 -0.0010 -0.1398 0.0890 33 O1 2py -0.2819 -0.0538 -0.0368 0.0146 -0.0058 0.0104 -0.0335 -0.0328 -0.0209 0.1787 34 O1 3d2- -0.5418 -0.0461 0.0112 0.0012 0.0433 -0.0582 -0.0378 0.0165 0.1726 -0.0366 35 O1 3d1- -0.1966 0.1187 -0.1220 0.0408 0.1083 -0.0796 -0.0628 -0.0217 -0.0384 0.1431 36 O23 1s 0.3487 0.6014 -0.0504 -0.4857 -0.1742 0.0643 0.0752 0.0200 -0.1929 -0.4700 37 O23 1s 0.5725 0.7798 -0.0349 -0.5835 -0.1681 0.0666 0.0840 0.0145 -0.0916 -0.7561 38 O23 2px 0.0951 -0.0648 -0.0034 0.0521 -0.0103 -0.0131 0.0051 0.0182 -0.0262 0.0022 39 O23 2px -0.2178 0.2739 0.0285 -0.1856 0.0293 0.0290 0.0210 -0.0228 0.0808 -0.1540 40 O23 2px 0.1615 0.1625 0.0392 -0.0911 -0.0115 0.0669 0.0302 -0.0465 -0.0462 -0.3040 41 O23 2py -0.0152 -0.1685 0.0165 0.1635 0.0619 -0.0147 -0.0295 -0.0162 0.0727 -0.0469 42 O23 2py -0.0109 0.5737 -0.0179 -0.4841 -0.1349 0.0571 0.0923 0.0269 -0.1392 -0.1050 43 O23 2py -0.2989 0.1783 -0.0252 -0.1127 -0.0237 0.0059 0.0488 0.0431 -0.1090 -0.1335 44 O23 2pz 0.0530 -0.0785 0.0510 -0.1099 0.0548 -0.0059 -0.0004 0.0025 -0.0409 0.2950 45 O23 2pz -0.1490 0.2310 -0.1112 0.2967 -0.2489 0.0626 0.0651 -0.0069 0.1608 -1.3509 46 O23 2pz 0.0479 -0.2325 0.3753 -0.1296 -0.2408 0.0829 0.1271 0.0167 0.0461 -1.2598 47 O23 3d2- -0.3598 0.2379 -0.1012 -0.2901 -0.1438 0.0332 -0.0283 -0.0212 -0.1121 -0.1594 48 O23 3d1- -0.0678 0.4668 -0.6061 0.3787 0.2261 -0.0816 -0.1483 0.0207 0.0021 -0.6418 49 O23 3d0 0.5471 0.2278 0.1061 -0.0617 0.0470 0.0378 0.0742 0.0019 -0.0009 -0.0540 50 O23 3d1+ 0.1913 0.1300 -0.2071 0.1705 -0.0062 -0.0366 0.0347 -0.0422 0.0394 -0.5390 51 O23 3d2+ -0.4240 -0.1942 0.0759 0.1671 0.1393 -0.0064 -0.0704 -0.0726 0.2602 0.0484 52 N12 1s -0.0002 0.0478 -0.0347 -0.0105 -0.0054 -0.0010 -0.0029 0.0013 -0.0170 0.0201 53 N12 2px -0.0210 -0.1069 0.0765 0.0221 0.0033 0.0027 0.0037 -0.0006 0.0402 -0.0549 54 N12 2px -0.0552 -0.0359 0.0285 0.0263 -0.0138 0.0123 0.0195 0.0369 0.0657 -0.0797 55 N12 2py 0.0002 -0.1916 0.1479 0.0481 0.0003 0.0067 0.0145 -0.0079 0.0834 -0.1643 56 N12 2py 0.0087 0.0391 0.0221 -0.0116 -0.0322 0.0142 0.0212 -0.0193 0.0121 0.1125 57 N12 2pz 0.0101 -0.1503 0.1013 0.0349 0.0064 0.0015 0.0048 -0.0043 0.0511 -0.0984 58 N12 2pz 0.0258 0.0497 0.0102 -0.0009 -0.0477 0.0149 0.0136 -0.0038 0.0439 -0.0154 59 N3 2py 0.0165 -0.0019 0.0062 0.0046 -0.0025 0.0026 0.0028 0.0013 0.0072 -0.0200 60 N3 2py 0.0506 0.0526 -0.0167 -0.0274 -0.0025 -0.0018 -0.0085 0.0247 -0.0442 0.1408 61 N45 1s 0.0172 0.0051 0.0148 -0.0351 -0.0157 0.0038 0.0037 0.0009 -0.0129 0.0133 62 N45 2px -0.0635 -0.0187 -0.0441 0.0809 0.0431 -0.0162 -0.0143 -0.0041 0.0333 -0.0053 63 N45 2px -0.0583 -0.0084 -0.0266 0.0392 0.0726 -0.0568 -0.0240 -0.0050 0.0351 0.1664 64 N45 2py -0.0411 -0.0347 -0.0781 0.1505 0.0920 -0.0268 -0.0300 -0.0049 0.0604 0.0246 65 N45 2py 0.1176 0.0216 -0.0270 0.0108 0.0647 -0.0003 -0.0306 -0.0041 0.0081 0.0371 66 N45 2pz 0.0174 0.0328 0.0567 -0.1178 -0.0540 0.0175 0.0185 0.0040 -0.0435 -0.0064 67 N45 2pz -0.2012 0.0241 0.0319 -0.0365 -0.0933 0.0308 0.0293 0.0014 -0.0291 -0.1219 68 N6 2py 0.0344 -0.0014 -0.0012 0.0059 0.0090 -0.0030 -0.0009 -0.0010 0.0016 0.0181 69 N6 2py 0.1074 0.0176 0.0066 -0.0251 -0.0328 -0.0013 0.0330 0.0055 -0.0255 -0.1207 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0015 -0.0043 0.0029 -0.0037 0.0001 0.0011 -0.0017 0.0019 0.0016 0.0008 2 FE1 2py -0.0016 -0.0580 0.0435 -0.0421 0.0367 0.0427 -0.0494 0.0587 0.0491 -0.0135 3 FE1 2py 0.0041 0.0932 -0.1441 0.0722 -0.0598 -0.0853 0.0971 -0.1202 -0.1006 0.0118 4 FE1 2py 0.1044 0.3932 1.7143 -0.1262 0.1089 0.4731 -0.0086 0.1799 0.1173 0.2042 5 FE1 2py -0.0456 -0.0864 -0.1108 -0.0460 0.0399 0.1372 0.0447 -0.0302 -0.0326 -0.0440 6 FE1 3d2- 0.0363 -0.0104 -0.0040 0.0402 -0.0227 0.0856 0.0181 -0.0162 -0.0192 -0.0196 7 FE1 3d2- -0.1864 -0.0452 -0.0991 -0.2071 0.0834 -0.3491 -0.1118 0.0993 0.1111 0.0570 8 FE1 3d2- 0.6636 -0.1434 -0.5208 0.4905 -0.2772 1.0486 0.2745 -0.2757 -0.3044 -0.0101 9 FE1 3d1- 0.0857 0.0488 0.0682 0.0360 0.0069 -0.0602 0.0102 -0.0153 -0.0122 0.0226 10 FE1 3d1- -0.3659 -0.3459 -0.4210 -0.2309 -0.0131 0.2174 -0.1155 0.1328 0.1174 -0.0999 11 FE1 3d1- 0.4346 0.0546 -0.9960 0.3090 -0.0596 -1.2586 0.1355 -0.3962 -0.2868 -0.2546 12 FE1 4f3- -0.0001 -0.0012 -0.0010 0.0005 0.0019 -0.0018 0.0183 -0.0035 0.0191 -0.0022 13 FE1 4f2- 0.0087 0.0590 0.1238 0.0135 0.0393 -0.0076 -0.0001 0.0084 0.0042 -0.0010 14 FE1 4f1- 0.0126 0.0768 0.0810 0.0476 -0.0132 0.0386 0.0065 0.0023 0.0006 0.0064 15 FE2 2py 0.0088 -0.0033 -0.0054 0.0011 -0.0004 -0.0013 -0.0018 0.0013 0.0015 0.0033 16 FE2 2py 0.1697 -0.0550 -0.0502 0.0338 0.0225 -0.0740 -0.0431 0.0294 0.0233 -0.0936 17 FE2 2py -0.3181 0.0624 0.1220 -0.1116 -0.0353 0.1457 0.0918 -0.0624 -0.0527 0.1661 18 FE2 2py 1.4285 0.7573 -0.7750 1.2408 0.1658 -0.5617 -0.1006 -0.0864 -0.0697 -0.4802 19 FE2 2py -0.0302 -0.1720 0.0458 -0.0468 0.1280 -0.1498 0.0663 -0.1076 -0.1456 -0.4099 20 FE2 3d2- 0.1056 -0.0111 0.0407 0.0163 -0.0925 -0.0585 0.0136 -0.0265 -0.0204 -0.0105 21 FE2 3d2- -0.4656 -0.0664 -0.1599 -0.1567 0.3582 0.2287 -0.0786 0.1312 0.1052 -0.0002 22 FE2 3d2- 0.3780 -0.2930 0.6804 0.0387 -1.2848 -0.6696 0.2594 -0.3467 -0.2681 0.4096 23 FE2 3d1- -0.2297 -0.0634 -0.0190 -0.0269 -0.0340 -0.0484 -0.0138 0.0045 0.0069 -0.0326 24 FE2 3d1- 0.9244 0.4221 0.1016 0.2417 0.1197 0.1891 0.1092 -0.0824 -0.0867 0.1368 25 FE2 3d1- -0.5178 0.2344 -0.7905 0.9594 -0.6732 -1.2469 -0.3292 0.1068 0.1759 0.1106 26 FE2 4f3- 0.0000 -0.0002 0.0012 -0.0006 0.0011 0.0002 -0.0088 0.0077 -0.0157 -0.0016 27 FE2 4f2- -0.0854 -0.0848 0.0299 -0.0783 -0.0417 0.0108 0.0099 -0.0073 -0.0063 -0.0001 28 FE2 4f1- 0.0486 0.0827 0.0089 0.0759 -0.0193 -0.0213 0.0015 -0.0074 -0.0043 -0.0002 29 H23 1s -0.0218 1.3991 -0.3282 -1.0869 -0.3182 0.0567 0.3400 -0.3329 -0.2961 -0.0897 30 H23 1s -0.7997 1.0737 1.3354 2.5107 0.3917 0.1610 0.6166 -0.6582 -0.6220 0.5654 31 O1 2py 0.0650 0.0478 0.0319 0.0776 -0.2828 0.0377 -0.1170 -0.0535 0.1161 0.2289 32 O1 2py -0.1954 -0.1727 -0.1378 -0.2822 0.7338 -0.0969 0.2948 0.1046 -0.3020 -0.6725 33 O1 2py -0.3886 0.1364 -0.1384 -0.2900 -0.0478 -0.0168 -0.4455 -0.2058 0.5280 0.7548 34 O1 3d2- 0.1048 0.0828 0.0705 0.0958 0.0510 -0.0273 -0.0198 0.0782 0.0187 0.0041 35 O1 3d1- 0.0570 0.0100 -0.0401 0.0289 -0.0416 -0.1007 0.0202 -0.0197 0.0317 0.0008 36 O23 1s 1.2377 0.3552 0.3221 0.2506 0.0068 -0.1951 -0.6435 0.6844 0.6242 0.0720 37 O23 1s 1.9981 0.7152 0.5424 0.2870 0.0617 -0.4410 -1.4752 1.5812 1.4446 0.0789 38 O23 2px -0.0561 -0.3400 -0.1884 -0.3430 0.2471 -0.0252 -0.1955 -0.1142 0.1411 -0.2695 39 O23 2px 0.4178 1.3835 0.7012 1.0668 -0.7117 0.0999 0.5851 0.1525 -0.4474 0.8414 40 O23 2px 0.5026 0.1296 0.3222 0.4268 -0.1387 0.1879 -0.1172 -1.1849 -0.0120 -0.5057 41 O23 2py 0.0467 -0.4836 -0.3135 -0.4132 -0.2282 -0.0259 -0.1594 0.3360 0.1705 0.0369 42 O23 2py 0.3049 2.0338 1.0615 1.2240 0.4453 0.1037 0.6245 -1.0489 -0.6386 -0.0083 43 O23 2py 0.1324 0.5191 0.0680 0.2513 -0.7391 0.1573 0.4715 0.1887 -0.4171 0.9584 44 O23 2pz 0.2021 0.1427 -0.5245 0.2283 0.0116 -0.0371 -0.0609 0.0167 0.0308 0.0527 45 O23 2pz -0.7887 -0.4124 1.7879 -0.7789 -0.0010 0.2442 0.1805 -0.0152 -0.0724 -0.0910 46 O23 2pz -0.4445 0.2708 -0.6204 0.2410 -0.7460 -0.9944 -0.2321 0.1160 0.2738 0.9537 47 O23 3d2- 0.4867 -0.5860 0.1445 0.3420 0.1910 -0.0451 -0.1283 0.0708 0.1038 -0.0365 48 O23 3d1- -0.2695 0.0018 0.0443 -0.0013 0.0056 0.0290 -0.0308 0.0200 -0.0236 0.0463 49 O23 3d0 0.0990 0.6141 0.0463 -0.1147 0.0603 0.0001 0.1050 -0.1050 -0.0998 -0.1155 50 O23 3d1+ -0.2198 -0.0159 0.0647 -0.0319 0.0540 0.1278 0.0504 -0.0043 0.0670 0.0219 51 O23 3d2+ -0.1618 0.4312 0.0082 -0.0886 -0.0329 -0.0003 -0.0179 -0.0642 0.0238 0.0122 52 N12 1s -0.0319 0.0035 -0.0042 -0.0208 0.0190 -0.0169 -0.0107 0.0018 -0.0002 -0.0004 53 N12 2px 0.0583 -0.0188 -0.1390 0.0937 -0.1582 0.4686 -0.4839 -0.3078 -0.3925 -0.2212 54 N12 2px -0.1326 0.0971 0.2358 -0.1114 0.0479 -0.1263 -0.5323 -0.0771 -0.2536 -0.2731 55 N12 2py 0.0961 0.0261 0.1163 0.0245 -0.0801 0.1367 0.2419 0.2945 0.3276 -0.1952 56 N12 2py -0.1732 0.0673 0.3837 -0.1682 -0.0351 0.0455 0.0499 0.3985 0.4725 -0.1012 57 N12 2pz 0.0829 -0.0925 -0.2820 0.0091 0.1428 -0.4864 0.1311 -0.2822 -0.2501 0.3610 58 N12 2pz -0.1447 -0.0015 0.2455 -0.1046 0.1777 0.1133 -0.0127 0.0465 0.0230 0.4576 59 N3 2py -0.0105 0.0501 0.2451 -0.1015 0.1068 -0.1967 -0.4666 0.0272 -0.0201 0.1581 60 N3 2py 0.0198 -0.0184 0.0659 -0.0244 -0.0579 0.2321 -0.3514 0.0621 -0.0472 0.2521 61 N45 1s -0.0285 0.0038 -0.0110 -0.0203 0.0308 0.0092 0.0035 -0.0028 0.0037 0.0138 62 N45 2px 0.0378 -0.0713 0.1391 -0.0398 -0.2750 -0.1646 0.0737 -0.5895 0.3724 -0.3189 63 N45 2px 0.0450 0.1326 -0.1736 0.0032 0.3667 0.1916 -0.0073 -0.3045 0.4269 -0.4279 64 N45 2py 0.1350 0.0449 -0.0444 0.1039 -0.1075 -0.1280 -0.1254 0.3534 -0.1767 -0.2274 65 N45 2py -0.1297 0.1687 -0.3398 0.2590 0.1111 -0.1044 -0.2832 0.4180 0.0028 -0.2187 66 N45 2pz -0.0828 0.1513 -0.1615 0.2471 -0.1965 -0.3191 -0.2170 0.1285 0.1622 -0.4690 67 N45 2pz 0.0068 -0.0882 0.1903 -0.2021 0.0808 0.2399 0.0202 -0.0253 -0.0534 -0.5927 68 N6 2py 0.0379 0.0817 -0.1376 0.0797 0.2084 0.1209 -0.1166 -0.0895 0.4289 0.1809 69 N6 2py -0.0950 -0.0381 -0.0209 0.1200 -0.2502 -0.1788 -0.0484 -0.1179 0.3139 0.2848 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 -0.0049 -0.0017 -0.0091 -0.0062 -0.0037 -0.0047 0.0175 -0.0279 -0.0169 2 FE1 2py -0.0127 0.1118 0.0203 0.2142 0.0638 0.0161 -0.0001 -0.0080 0.0038 0.0106 3 FE1 2py 0.0213 -0.2087 -0.0361 -0.4900 -0.1447 -0.0387 -0.0054 0.0306 -0.0347 -0.0486 4 FE1 2py -0.1192 0.8555 0.6362 2.2755 0.9429 -0.0713 -0.0523 -0.2492 0.0354 0.4728 5 FE1 2py -0.0958 0.6386 0.0815 0.5600 0.4449 -0.4736 0.2067 0.1172 0.4875 -0.3103 6 FE1 3d2- 0.0086 -0.0308 -0.0089 0.0280 -0.0479 -0.0616 0.0008 -0.0084 0.0165 -0.0022 7 FE1 3d2- -0.0468 0.1792 0.0248 -0.1612 0.2685 0.3711 -0.0078 0.0363 -0.0970 0.0120 8 FE1 3d2- 0.1266 -0.4776 0.1286 0.0300 -2.1336 -2.2354 -0.0051 0.1325 0.1255 -0.1818 9 FE1 3d1- 0.0033 -0.0244 -0.0021 -0.0153 0.0274 0.0365 0.0076 0.0047 0.0202 -0.0084 10 FE1 3d1- -0.0220 0.1557 -0.0018 0.0523 -0.1849 -0.1597 -0.0416 -0.0170 -0.1266 0.0353 11 FE1 3d1- -0.0197 -0.0451 -0.6072 -2.1462 1.2314 0.9438 0.0540 -0.2108 0.3227 -0.3721 12 FE1 4f3- -0.0238 -0.0058 -0.0013 0.0017 -0.0018 -0.0007 0.0207 -0.0044 -0.0041 0.0018 13 FE1 4f2- 0.0078 -0.0158 -0.0130 0.0661 0.0159 0.0061 0.0033 0.0123 -0.0016 0.0055 14 FE1 4f1- -0.0006 0.0043 0.0027 0.0470 -0.0024 0.0043 -0.0056 -0.0187 -0.0039 0.0110 15 FE2 2py -0.0010 0.0059 0.0096 0.0027 0.0090 -0.0046 -0.0007 0.0240 -0.0264 -0.0004 16 FE2 2py 0.0332 -0.0961 -0.1985 -0.0398 -0.0755 0.0143 0.0001 -0.0085 0.0016 -0.0097 17 FE2 2py -0.0647 0.1773 0.4438 0.0803 0.1763 -0.0296 -0.0033 0.0396 -0.0298 0.0322 18 FE2 2py 0.2684 -0.7568 -1.9540 -0.8904 -0.9988 -0.1286 -0.0304 -0.3048 0.0630 -0.3594 19 FE2 2py 0.1853 -0.5503 -0.5205 -0.1568 -0.3157 -0.4861 -0.0063 0.3211 0.0285 0.3671 20 FE2 3d2- -0.0016 0.0320 -0.0271 0.0099 0.0551 -0.0582 0.0008 -0.0045 0.0128 0.0118 21 FE2 3d2- 0.0114 -0.1609 0.1469 -0.0289 -0.2929 0.3381 -0.0056 0.0148 -0.0745 -0.0667 22 FE2 3d2- -0.0133 0.2955 -0.2104 -0.0057 2.2856 -1.7880 0.0462 0.3630 0.0644 0.2835 23 FE2 3d1- 0.0073 -0.0164 -0.0234 -0.0045 0.0309 -0.0205 -0.0021 -0.0048 -0.0111 -0.0165 24 FE2 3d1- -0.0436 0.1246 0.1039 0.0028 -0.1892 0.0713 0.0119 0.0110 0.0834 0.0880 25 FE2 3d1- 0.1799 -0.1808 -2.0899 -0.7473 1.0776 -0.6316 0.0682 0.3536 -0.2333 -0.5617 26 FE2 4f3- -0.0243 -0.0051 -0.0008 0.0002 -0.0011 -0.0003 -0.0182 0.0043 0.0059 -0.0017 27 FE2 4f2- -0.0013 -0.0173 0.0546 -0.0072 0.0165 0.0018 -0.0038 -0.0118 -0.0004 0.0080 28 FE2 4f1- 0.0016 0.0006 -0.0320 -0.0046 -0.0051 0.0053 -0.0027 -0.0163 0.0004 -0.0062 29 H23 1s 0.0095 -0.1686 0.0517 -0.1288 0.0495 -0.6733 0.1984 0.2790 0.5563 0.0671 30 H23 1s -0.0701 0.3638 0.5480 -0.3249 -0.0232 0.8235 -0.9100 -1.2669 -2.3365 -0.2110 31 O1 2py -0.2024 -0.0860 -0.0406 0.0407 -0.0492 0.0334 0.0086 0.0321 0.0091 -0.0030 32 O1 2py 0.5324 0.2516 0.2130 -0.2193 0.1591 0.0470 -0.0421 -0.1802 -0.0168 0.0195 33 O1 2py -1.4981 -0.3596 0.5338 -0.5282 -0.2461 2.2530 -0.0270 -0.0309 -0.2466 -0.0990 34 O1 3d2- 0.1183 0.0184 -0.1410 0.1412 0.0004 -0.0958 0.0107 0.0287 0.0021 -0.0012 35 O1 3d1- 0.0030 0.0118 -0.0759 -0.0729 0.1243 0.0064 0.0471 -0.0051 -0.0150 0.0083 36 O23 1s 0.1101 -0.0719 -1.1679 1.1727 -0.1685 0.5733 0.0585 0.0367 0.0124 -0.0305 37 O23 1s 0.2633 -0.1836 -2.8141 2.8291 -0.3761 1.2030 0.2768 0.3062 0.3131 -0.0663 38 O23 2px -0.3226 -0.0145 -0.0181 -0.0123 0.0409 0.0170 -0.0207 -0.0436 -0.0302 -0.0035 39 O23 2px 0.8924 0.0129 -0.1056 0.2215 -0.1377 -0.2886 0.0592 0.1654 0.0419 0.0090 40 O23 2px -2.1882 -0.2593 -0.3519 0.2153 0.2049 -2.0970 -0.5214 -0.7576 -1.0006 -0.0231 41 O23 2py 0.1945 0.0043 -0.0328 0.0443 -0.0304 0.1352 -0.0049 -0.0140 -0.0328 -0.0101 42 O23 2py -0.5130 -0.0245 0.0140 -0.0045 0.0894 -0.5199 -0.0284 -0.0603 0.0489 0.0459 43 O23 2py 1.2005 0.2580 1.0853 -0.8532 -0.1603 1.1887 -0.9317 -1.4243 -2.3661 -0.1961 44 O23 2pz -0.0807 0.4294 -0.1091 -0.1392 -0.0780 -0.0290 0.0016 -0.0037 0.0125 -0.0293 45 O23 2pz 0.2194 -1.2280 0.6481 0.8438 0.4719 0.1288 -0.0134 0.0316 -0.0517 0.2047 46 O23 2pz -0.7978 4.1471 0.1118 0.2495 3.6802 0.1310 0.1617 0.0164 0.2770 0.0145 47 O23 3d2- -0.0930 0.0219 -0.0574 0.0623 0.0051 0.1086 0.0015 -0.0157 0.0237 0.0062 48 O23 3d1- -0.0322 0.1435 0.0774 0.0991 0.1268 0.0037 -0.0391 0.0123 0.0281 -0.0080 49 O23 3d0 -0.0008 0.0072 -0.0127 0.0063 0.0058 0.0991 0.0032 -0.0616 0.0593 0.0154 50 O23 3d1+ -0.0103 0.0689 0.1341 0.1442 -0.0736 -0.0073 0.0844 -0.0251 -0.0078 0.0006 51 O23 3d2+ -0.1491 -0.0519 -0.1571 0.1348 -0.0017 -0.1866 0.0079 0.0448 -0.0061 -0.0067 52 N12 1s 0.0065 -0.0200 -0.0288 -0.0868 -0.0003 -0.0313 -0.2571 0.1749 -1.0435 0.7031 53 N12 2px 0.2348 -0.0541 -0.0902 0.0022 0.3087 0.1639 0.5951 0.2333 -0.1823 0.0007 54 N12 2px 0.2963 0.0676 -0.1616 -0.0472 0.9062 0.8157 -0.8972 -0.4019 0.1537 0.0923 55 N12 2py -0.1510 0.1173 -0.0625 -0.4843 -0.0214 -0.1650 -0.2920 0.2065 -0.0165 -0.0094 56 N12 2py -0.2214 0.3122 -0.0039 0.1011 0.1990 0.0456 0.3556 -0.3116 -0.1988 0.2272 57 N12 2pz 0.0247 -0.1441 0.1356 0.3785 -0.2005 -0.0415 -0.1368 -0.3864 -0.1083 0.2068 58 N12 2pz 0.0440 -0.2468 0.2517 0.9659 -0.6696 -0.1509 0.1192 0.5993 -0.1051 -0.1095 59 N3 2py 0.1019 0.1768 0.0786 -0.3083 -0.2600 -0.2240 0.2790 -0.2759 0.0060 0.0531 60 N3 2py 0.1341 0.1991 0.1706 0.0511 -0.6643 -0.6544 -0.3928 0.4830 -0.0038 -0.0672 61 N45 1s -0.0062 0.0366 0.0615 0.0327 0.0318 -0.0390 -0.0513 -0.0300 -0.6432 -1.2151 62 N45 2px 0.3124 0.2677 0.0641 0.0943 -0.2983 0.1074 -0.3979 0.5151 0.0477 -0.1289 63 N45 2px 0.3118 0.2291 0.1409 0.1106 -0.9142 0.6162 0.5595 -0.9385 -0.1195 0.0747 64 N45 2py -0.1918 -0.2026 0.5209 0.1057 0.1095 -0.1815 0.2933 0.0362 -0.1501 -0.0744 65 N45 2py -0.1219 -0.3763 -0.0683 -0.0361 -0.2100 0.0686 -0.4342 -0.1095 0.1248 -0.1730 66 N45 2pz 0.0171 -0.1121 0.4575 0.1597 -0.1333 -0.0033 0.1068 0.4665 0.0089 0.1581 67 N45 2pz -0.0180 -0.1327 0.9934 0.3034 -0.5137 0.0248 -0.1717 -0.7208 0.1154 0.0622 68 N6 2py 0.2286 -0.2377 0.2291 -0.0372 0.3222 -0.1619 -0.3111 -0.2244 0.1593 -0.0065 69 N6 2py 0.2634 -0.2945 -0.1255 -0.1218 0.6819 -0.4956 0.4759 0.4520 -0.2512 -0.0211 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0210 -0.0381 0.0232 0.0738 0.0721 -0.0809 -0.5056 0.9611 -0.6000 2 FE1 2py 0.0007 -0.0038 0.0040 0.0198 0.0132 -0.0538 -0.3395 0.6557 -0.4310 3 FE1 2py 0.0262 -0.0400 0.0195 0.0468 0.0688 0.0343 0.1875 -0.3799 0.2938 4 FE1 2py -0.0302 -0.0307 -0.0647 -0.3574 -0.5069 0.6706 -0.0427 0.2080 -0.6257 5 FE1 2py -0.0736 0.1522 0.0039 -0.0026 0.0625 -1.9976 1.8112 -0.5354 -2.3402 6 FE1 3d2- 0.0008 0.0011 -0.0005 -0.0057 -0.0014 -0.0021 0.0025 -0.0010 -0.0024 7 FE1 3d2- -0.0162 0.0178 -0.0219 0.0491 0.0071 0.0049 -0.0098 0.0129 0.0120 8 FE1 3d2- 0.3140 -0.6089 1.2883 -0.4327 0.3694 0.5642 -0.3876 0.0280 0.6162 9 FE1 3d1- 0.0025 -0.0007 -0.0040 -0.0008 -0.0029 -0.0037 -0.0004 -0.0033 -0.0028 10 FE1 3d1- -0.0230 0.0148 0.0627 -0.0008 0.0301 0.0093 -0.0030 0.0288 0.0249 11 FE1 3d1- 0.1458 -0.0200 -1.1393 0.7573 0.2514 0.2861 -0.2273 0.0522 0.6174 12 FE1 4f3- -0.0157 -0.0098 -0.0005 -0.0002 -0.0004 -0.0003 -0.0009 0.0002 0.0010 13 FE1 4f2- -0.0045 0.0064 0.0086 -0.0035 -0.0037 0.0013 -0.0045 0.0009 0.0010 14 FE1 4f1- -0.0019 0.0012 -0.0092 0.0034 0.0010 0.0023 -0.0011 -0.0018 -0.0012 15 FE2 2py 0.0133 -0.0282 -0.0130 -0.0883 0.0304 -0.0841 0.8071 0.7639 0.5540 16 FE2 2py 0.0046 -0.0070 -0.0034 -0.0215 0.0041 -0.0580 0.5446 0.5240 0.4004 17 FE2 2py 0.0066 -0.0212 -0.0095 -0.0645 0.0347 0.0414 -0.3039 -0.3081 -0.2779 18 FE2 2py 0.1461 -0.1780 0.0138 0.5340 -0.2487 0.6057 0.1279 0.1976 0.6026 19 FE2 2py 0.1103 -0.1047 0.0574 0.0304 0.0026 -1.9018 -1.8990 0.2296 2.3799 20 FE2 3d2- 0.0020 -0.0007 -0.0019 0.0061 0.0015 -0.0012 -0.0038 0.0002 0.0037 21 FE2 3d2- -0.0227 0.0238 0.0248 -0.0423 -0.0204 -0.0007 0.0180 0.0078 -0.0181 22 FE2 3d2- 0.3684 -0.5666 -1.1092 0.2313 0.5874 0.5550 0.4261 -0.1527 -0.6512 23 FE2 3d1- -0.0033 0.0043 -0.0057 -0.0034 0.0046 0.0018 0.0029 0.0023 -0.0060 24 FE2 3d1- 0.0182 -0.0243 0.0685 0.0154 -0.0340 -0.0007 -0.0206 -0.0213 0.0377 25 FE2 3d1- 0.1451 -0.0992 -1.0379 0.7669 0.2091 -0.3009 -0.2241 0.0370 0.6176 26 FE2 4f3- -0.0166 -0.0093 -0.0001 0.0003 -0.0005 0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- 0.0016 -0.0039 0.0066 -0.0026 0.0004 -0.0003 -0.0037 0.0007 0.0005 28 FE2 4f1- -0.0002 -0.0001 0.0049 -0.0029 -0.0009 0.0011 0.0010 -0.0009 0.0026 29 H23 1s -0.2701 0.5607 -0.0332 -0.0984 0.2241 -0.0970 -0.0468 -0.0309 0.0337 30 H23 1s 1.5364 -3.0582 0.1709 0.5153 -1.2786 1.8710 0.2035 -0.0899 -0.1679 31 O1 2py -0.0024 0.0082 0.0049 0.0002 -0.0104 0.0169 -0.0017 0.0023 0.0025 32 O1 2py 0.0393 0.0020 -0.0267 -0.0061 0.0630 -0.1486 0.0047 -0.0246 -0.0098 33 O1 2py -0.5805 0.0753 -0.0582 0.1375 -0.5595 1.0218 -0.0020 0.0968 0.0167 34 O1 3d2- 0.0189 0.0166 0.0042 -0.0008 -0.0056 -0.0253 0.0012 0.0064 -0.0009 35 O1 3d1- 0.0065 -0.0030 -0.0435 0.0146 0.0064 0.0004 0.0098 -0.0018 0.0034 36 O23 1s -0.1954 0.3349 -0.0216 0.0617 -0.3070 -0.3756 -0.0138 0.0445 0.0193 37 O23 1s -0.7814 1.4080 -0.0945 0.1109 -0.7737 -1.3234 -0.0505 0.2365 0.0619 38 O23 2px -0.0002 0.0002 -0.0075 -0.0028 0.0183 -0.0225 0.0068 0.0230 -0.0040 39 O23 2px 0.1349 -0.0969 0.0456 0.0359 -0.1786 0.2361 -0.0117 -0.0518 0.0066 40 O23 2px 0.3939 -2.4664 0.0869 0.1542 -0.0496 1.7713 0.1338 -0.0168 -0.0938 41 O23 2py -0.0170 0.0205 -0.0022 -0.0050 0.0121 -0.0050 0.0080 0.0450 -0.0023 42 O23 2py 0.1390 -0.3083 0.0146 0.0648 -0.1903 0.1064 -0.0123 -0.1405 -0.0022 43 O23 2py 1.8029 -2.6337 0.1346 0.4084 -1.1636 5.1440 0.2515 0.1650 -0.1771 44 O23 2pz 0.0005 0.0083 0.0450 0.0512 0.0127 -0.0036 -0.0105 0.0022 0.0180 45 O23 2pz -0.0113 -0.0311 -0.2895 -0.4271 -0.1157 0.0093 -0.0417 0.0028 -0.1916 46 O23 2pz -0.1267 0.3764 -0.7853 1.6162 0.4945 0.0450 1.5486 -0.3301 -2.2468 47 O23 3d2- -0.0195 -0.0124 -0.0028 0.0034 -0.0062 -0.0199 -0.0016 -0.0054 0.0022 48 O23 3d1- -0.0118 0.0173 -0.0075 -0.0001 0.0008 0.0025 0.0348 -0.0077 -0.0360 49 O23 3d0 -0.0284 0.0550 -0.0120 0.0043 -0.0248 0.0023 -0.0029 0.0019 0.0035 50 O23 3d1+ -0.0047 0.0129 0.0452 -0.0190 -0.0043 0.0003 0.0071 -0.0023 -0.0235 51 O23 3d2+ -0.0391 -0.0206 0.0032 0.0013 -0.0043 -0.0189 0.0017 0.0104 -0.0008 52 N12 1s -0.4009 0.4858 0.1663 -0.1080 -0.0514 -0.1602 0.1605 -0.0623 -0.2182 53 N12 2px -0.4143 -0.2697 0.3765 -0.0532 0.0638 0.0357 -0.0091 -0.0068 0.0003 54 N12 2px 0.6822 0.5991 -1.1423 0.2306 -0.2236 -0.0297 -0.0382 0.0774 0.0147 55 N12 2py 0.2057 0.1836 -0.0224 -0.2868 -0.4591 -0.1002 0.0502 0.0070 -0.1173 56 N12 2py -0.4443 -0.2305 0.0901 0.5902 0.9555 0.6864 -0.3458 0.0820 0.5089 57 N12 2pz -0.0702 0.1143 -0.2570 0.3276 0.4600 -0.0781 0.0589 -0.0198 -0.0323 58 N12 2pz 0.0648 -0.2097 0.8277 -0.9393 -1.0747 0.5172 -0.3953 0.1615 0.2477 59 N3 2py -0.2537 -0.1037 -0.3619 -0.0729 -0.2792 -0.0822 0.0217 0.0121 -0.0466 60 N3 2py 0.4443 0.1496 1.0932 0.0522 0.6685 0.3781 -0.1143 -0.0312 0.2131 61 N45 1s -0.2402 0.3725 -0.1863 0.0466 0.0257 -0.1418 -0.1681 -0.0019 0.2023 62 N45 2px -0.4190 -0.2963 -0.3286 0.0528 0.0867 0.0323 0.0168 -0.0124 -0.0095 63 N45 2px 0.6351 0.6744 1.0113 -0.1708 -0.3360 -0.0347 0.0370 0.0694 -0.0007 64 N45 2py 0.2346 0.2311 0.0537 0.4417 -0.2488 -0.0842 -0.0325 0.0239 0.0982 65 N45 2py -0.4667 -0.3379 -0.1750 -0.9315 0.5267 0.6265 0.3349 -0.0576 -0.4854 66 N45 2pz 0.0708 -0.0415 -0.1867 0.5488 -0.2356 0.0760 0.0770 -0.0080 -0.0450 67 N45 2pz -0.1402 0.0720 0.6858 -1.3809 0.4301 -0.4871 -0.4568 0.0134 0.2781 68 N6 2py -0.3142 -0.0549 0.2888 0.2151 -0.2155 -0.0703 -0.0298 0.0237 0.0608 69 N6 2py 0.6161 0.0189 -0.9210 -0.3956 0.5863 0.3424 0.1344 -0.0912 -0.2512 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1155 2.3392 0.4646 0.9307 1.8310 3.6580 0.0627 0.0314 0.0629 0.0314 2px 2.0911 2.1965 0.0000 0.0000 1.5327 3.6208 0.6063 0.3498 0.5710 1.1766 2pz 2.2661 2.4460 0.0000 0.0000 1.6480 3.2735 1.2616 1.5720 1.1608 0.5898 3d0 1.9559 1.0543 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1188 1.2535 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0475 1.1185 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0926 2.1791 0.0000 0.0000 1.9074 3.2398 1.8291 -0.0148 1.7450 -0.0174 3d2- 1.0357 1.1107 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1293 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8678 14.9407 0.4646 0.9307 6.9414 13.8368 3.7596 1.9384 3.5396 1.7803 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17078465 0.00000000 -2.49416910 Total nuclear -0.00113384 0.00000000 0.59526369 Total 0.16965082 0.00000000 -1.89890541 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.64078777 0.00000000 0.96360666 -214.64941265 0.00000000 -454.39568138 Total nuclear 184.04612900 0.00000000 -0.00002287 184.03777158 0.00000000 456.80992886 Total -30.59465877 0.00000000 0.96358379 -30.61164107 0.00000000 2.41424748 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.88175925 0.00000000 1.44541000 119.86882192 0.00000000 -239.75058117 Total nuclear -136.37772122 0.00000000 -0.00003431 -136.39025735 0.00000000 272.76797857 Total -16.49596198 0.00000000 1.44537569 -16.52143543 0.00000000 33.01739740 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000030 0.00000034 0.00000064 VJTIP -0.00000047 -0.00000204 -0.00000251 VJTIM 0.00000383 0.00000070 0.00000453 ATVX -0.00001264 -0.00000343 -0.00001607 AIVX -0.00000539 -0.00000054 -0.00000593 VJAIP -0.00000265 0.00000157 -0.00000108 VJAIM -0.00000271 0.00000125 -0.00000146 BVATP 0.00000031 -0.00000016 0.00000016 BVATM -0.00000011 -0.00000095 -0.00000106 BJATP 0.00000314 -0.00000074 0.00000240 BJATM 0.00000220 -0.00000057 0.00000163 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001416 -0.00000457 -0.00001874 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7800 -4.5249 -3.2134 -3.2086 -2.9666 -2.9650 -1.5563 -1.5327 -0.9710 -0.8939 1 FE1 1s 0.0006 0.4306 -0.0005 -0.0004 0.0004 -0.0004 0.0171 0.0077 -0.0328 -0.0147 2 FE1 1s 0.0010 0.7578 -0.0005 -0.0004 0.0010 -0.0018 0.0359 0.0160 -0.0692 -0.0325 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0031 0.0254 0.0118 -0.0569 -0.0216 4 FE1 1s 0.0020 0.0258 0.0077 0.0034 0.0013 -0.0071 -0.0583 -0.0285 0.0668 -0.0064 5 FE1 1s -0.0078 -0.0161 0.0273 0.0226 -0.0013 0.0050 0.0065 0.0204 -0.0806 0.0745 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0000 -0.0015 0.0033 0.0024 0.0045 -0.0327 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1079 -0.0252 0.0019 -0.0042 -0.0008 -0.0066 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7140 -0.1665 0.0135 -0.0295 -0.0057 -0.0466 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3866 -0.0895 0.0049 -0.0105 -0.0031 -0.0219 10 FE1 2px -0.0025 0.0002 0.0019 -0.0033 -0.0061 -0.0015 -0.0089 0.0198 0.0053 0.0395 11 FE1 2px 0.0008 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0043 -0.0061 -0.0010 -0.0037 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0006 0.0249 -0.1071 -0.0046 -0.0021 0.0075 0.0008 13 FE1 2pz -0.0001 -0.0003 -0.0050 -0.0039 0.1647 -0.7090 -0.0322 -0.0145 0.0528 0.0060 14 FE1 2pz -0.0001 0.0005 -0.0029 -0.0022 0.0914 -0.3910 -0.0135 -0.0058 0.0224 -0.0029 15 FE1 2pz -0.0001 -0.0050 -0.0109 -0.0069 0.0005 -0.0018 0.0140 0.0061 -0.0063 0.0654 16 FE1 2pz 0.0011 0.0034 -0.0082 -0.0064 0.0000 0.0023 -0.0052 -0.0065 0.0236 0.0365 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0077 -0.0001 0.1303 -0.0019 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0005 -0.0022 0.0004 0.0529 -0.0062 19 FE1 3d0 0.0017 0.0025 -0.0010 -0.0014 0.0019 -0.0072 0.0016 -0.0028 0.0150 -0.0857 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0058 -0.0119 -0.0125 -0.0396 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0047 -0.0098 -0.0053 -0.0195 22 FE1 3d1+ 0.0038 0.0000 -0.0008 0.0007 -0.0001 -0.0002 0.0016 -0.0047 -0.0021 -0.0274 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0002 0.0000 -0.0043 0.0091 0.0032 0.0196 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0029 0.0073 0.0010 0.0096 25 FE1 3d2+ 0.0033 -0.0001 0.0007 -0.0021 -0.0007 0.0002 0.0002 -0.0021 -0.0011 -0.0135 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0011 -0.0024 -0.0004 -0.0002 -0.0003 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0017 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0008 -0.0001 -0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0005 -0.0002 0.0003 0.0004 30 FE2 1s 0.4359 -0.0007 0.0009 0.0010 0.0002 -0.0006 0.0191 0.0089 -0.0482 0.0331 31 FE2 1s 0.7786 -0.0013 0.0013 0.0017 0.0000 -0.0002 0.0413 0.0193 -0.1056 0.0703 32 FE2 1s 0.5026 -0.0004 0.0032 0.0024 0.0011 -0.0041 0.0291 0.0137 -0.0838 0.0688 33 FE2 1s 0.0097 -0.0017 -0.0069 -0.0045 -0.0031 0.0117 -0.0926 -0.0430 0.1882 -0.0758 34 FE2 1s 0.0030 0.0083 -0.0300 -0.0234 0.0015 -0.0047 0.0094 -0.0128 0.0169 -0.0550 35 FE2 1s 0.0009 0.0006 -0.0029 -0.0024 0.0001 0.0007 -0.0010 -0.0015 0.0087 0.0177 36 FE2 2px 0.0000 0.0000 0.0670 -0.0905 0.0002 0.0001 0.0018 -0.0040 -0.0005 -0.0062 37 FE2 2px 0.0000 0.0000 0.4457 -0.6021 0.0010 0.0004 0.0128 -0.0284 -0.0033 -0.0449 38 FE2 2px 0.0008 0.0000 0.2271 -0.3070 0.0006 0.0002 0.0041 -0.0083 -0.0022 -0.0208 39 FE2 2px 0.0020 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0106 0.0223 0.0031 0.0425 40 FE2 2px -0.0052 0.0001 -0.0011 -0.0002 -0.0002 -0.0001 -0.0065 0.0114 0.0098 0.0728 41 FE2 2pz -0.0002 0.0000 0.0903 0.0668 0.0003 -0.0014 0.0046 0.0021 -0.0073 -0.0034 42 FE2 2pz -0.0015 0.0002 0.6005 0.4446 0.0023 -0.0096 0.0326 0.0145 -0.0526 -0.0241 43 FE2 2pz -0.0018 0.0000 0.3090 0.2288 0.0012 -0.0048 0.0100 0.0045 -0.0096 -0.0273 44 FE2 2pz 0.0000 -0.0027 -0.0118 -0.0081 -0.0026 0.0098 -0.0360 -0.0176 0.0312 0.1338 45 FE2 2pz 0.0005 0.0021 -0.0084 -0.0067 0.0005 -0.0016 0.0004 -0.0027 -0.0203 0.0795 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0002 0.0001 -0.0001 -0.0017 -0.0003 0.0299 0.0118 47 FE2 3d0 0.0017 -0.0002 -0.0020 -0.0016 -0.0011 0.0044 -0.0028 -0.0015 0.0202 0.0047 48 FE2 3d0 -0.0075 -0.0018 -0.0045 0.0015 -0.0009 0.0032 0.0007 0.0053 -0.0150 0.0876 49 FE2 3d1+ 0.0077 -0.0001 -0.0010 0.0028 0.0000 0.0000 -0.0011 0.0077 -0.0012 0.0259 50 FE2 3d1+ 0.0046 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0013 0.0067 -0.0022 0.0003 51 FE2 3d1+ 0.0065 -0.0002 -0.0017 0.0028 0.0004 0.0001 0.0057 -0.0120 -0.0069 -0.0484 52 FE2 3d2+ 0.0072 -0.0001 0.0000 0.0014 0.0004 0.0001 0.0001 0.0044 -0.0055 -0.0089 53 FE2 3d2+ 0.0041 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0001 0.0034 -0.0039 -0.0138 54 FE2 3d2+ 0.0016 0.0001 -0.0005 0.0013 -0.0006 -0.0002 0.0006 0.0012 0.0015 -0.0103 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0007 0.0002 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0017 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0008 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0005 -0.0001 59 H1 1s -0.0018 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.0999 0.0664 -0.1320 -0.1486 60 H1 1s -0.0028 -0.0008 0.0000 0.0013 0.0005 0.0000 -0.0077 0.0145 -0.0481 -0.0453 61 H23 1s 0.0022 0.0001 0.0000 -0.0003 -0.0001 0.0002 -0.0732 -0.1426 -0.2267 0.1354 62 H23 1s 0.0026 -0.0018 0.0022 0.0005 -0.0001 -0.0006 0.0034 -0.0157 -0.0881 0.0177 63 O1 1s -0.0026 -0.0006 -0.0034 0.0007 0.0039 -0.0020 0.3740 -0.2231 -0.0119 -0.0530 64 O1 1s 0.0015 -0.0007 0.0064 -0.0010 -0.0042 0.0010 -0.4409 0.2698 0.0233 0.1059 65 O1 2px -0.0057 -0.0004 -0.0039 0.0001 0.0033 -0.0018 -0.0344 0.0373 -0.2860 -0.3215 66 O1 2px -0.0047 0.0006 -0.0033 -0.0017 0.0021 -0.0020 -0.0149 0.0159 -0.2314 -0.2739 67 O1 2px 0.0014 0.0018 0.0000 -0.0006 0.0003 0.0008 -0.0238 0.0027 -0.0216 -0.0749 68 O1 2pz -0.0112 0.0007 -0.0038 -0.0003 -0.0035 0.0011 -0.0120 0.0209 0.0104 0.1711 69 O1 2pz -0.0079 -0.0002 -0.0039 0.0003 -0.0032 0.0009 -0.0089 0.0141 0.0120 0.1347 70 O1 2pz -0.0019 0.0018 -0.0042 -0.0017 0.0014 -0.0033 -0.0051 0.0088 0.0371 -0.0352 71 O1 3d0 0.0002 0.0001 0.0000 -0.0005 -0.0003 -0.0004 0.0047 -0.0032 0.0060 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0014 -0.0004 0.0014 -0.0007 -0.0008 0.0004 0.0024 0.0016 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0152 0.0092 -0.0074 -0.0089 74 O23 1s 0.0010 -0.0012 -0.0016 -0.0039 -0.0018 -0.0063 0.3107 0.5301 -0.0084 0.0247 75 O23 1s 0.0000 -0.0011 0.0033 0.0085 0.0035 0.0043 -0.3597 -0.6286 0.0198 -0.0697 76 O23 2px -0.0013 0.0006 0.0013 0.0015 0.0000 0.0026 0.0006 0.0287 0.2537 -0.0373 77 O23 2px 0.0000 -0.0005 0.0032 0.0004 -0.0013 0.0018 -0.0001 0.0091 0.2016 -0.0525 78 O23 2px 0.0064 -0.0020 0.0018 -0.0014 0.0012 -0.0005 0.0160 0.0066 0.0080 -0.0888 79 O23 2py -0.0039 0.0010 0.0015 0.0041 0.0018 0.0049 0.0058 0.0423 0.4173 -0.3059 80 O23 2py -0.0015 -0.0007 0.0030 0.0035 0.0019 0.0036 0.0007 0.0174 0.3346 -0.2654 81 O23 2py -0.0017 -0.0035 0.0015 0.0008 0.0004 -0.0015 0.0255 0.0279 0.0173 -0.0436 82 O23 2pz 0.0068 0.0007 -0.0009 -0.0028 0.0021 0.0043 0.0127 -0.0135 -0.0388 0.0794 83 O23 2pz 0.0052 -0.0008 -0.0007 -0.0044 0.0022 0.0036 0.0089 -0.0072 -0.0226 0.0710 84 O23 2pz 0.0122 0.0032 -0.0059 -0.0088 0.0008 -0.0064 0.0105 -0.0215 0.0496 -0.2555 85 O23 3d2- 0.0005 0.0003 0.0009 0.0006 -0.0003 0.0014 -0.0109 -0.0185 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0005 -0.0004 -0.0020 0.0010 0.0019 0.0006 0.0011 -0.0033 0.0054 87 O23 3d0 0.0000 0.0002 -0.0007 0.0000 0.0006 -0.0005 0.0033 0.0066 0.0102 -0.0081 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0005 -0.0002 0.0009 0.0002 0.0003 -0.0021 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0060 0.0113 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0008 -0.0018 -0.0012 -0.0012 0.0071 0.0094 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0004 0.0015 0.0016 0.0023 -0.0160 -0.0231 92 N12 2px -0.0011 -0.0005 -0.0009 -0.0002 0.0019 0.0013 0.0042 -0.0033 -0.0104 -0.0377 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0010 0.0026 0.0035 0.0027 -0.0282 -0.0430 94 N12 2py 0.0009 -0.0006 -0.0012 -0.0018 0.0008 0.0013 0.0023 0.0026 -0.0145 -0.0574 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0009 0.0019 0.0031 0.0024 -0.0214 -0.0365 96 N12 2pz -0.0013 -0.0012 0.0008 0.0002 0.0002 0.0045 0.0005 0.0032 -0.0226 -0.0275 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 -0.0001 0.0028 0.0043 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0007 -0.0017 -0.0003 0.0085 0.0118 99 N3 2px -0.0004 -0.0015 0.0008 0.0003 -0.0005 0.0014 -0.0004 -0.0002 -0.0016 0.0141 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0006 0.0030 0.0007 -0.0133 -0.0216 101 N3 2pz 0.0012 -0.0015 0.0001 0.0005 -0.0036 0.0019 0.0037 0.0002 -0.0161 -0.0266 102 N45 1s -0.0001 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0040 0.0023 0.0221 -0.0279 103 N45 2px 0.0043 -0.0001 0.0008 0.0023 0.0001 0.0000 0.0084 -0.0069 -0.0520 0.0672 104 N45 2px 0.0042 -0.0003 0.0009 0.0048 0.0007 0.0006 0.0145 -0.0191 -0.0482 0.0185 105 N45 2py 0.0074 -0.0001 0.0013 0.0042 0.0002 0.0000 0.0150 -0.0131 -0.0898 0.1144 106 N45 2py 0.0030 -0.0003 0.0019 0.0057 -0.0004 0.0006 0.0128 -0.0082 -0.0688 0.0925 107 N45 2pz -0.0060 0.0001 -0.0009 -0.0034 -0.0002 0.0000 -0.0129 0.0105 0.0738 -0.0907 108 N45 2pz -0.0084 0.0003 -0.0031 -0.0029 -0.0002 -0.0003 -0.0045 0.0173 0.0709 -0.0998 109 N6 1s 0.0026 -0.0001 -0.0016 0.0007 0.0000 0.0001 0.0013 -0.0041 0.0072 -0.0426 110 N6 2px 0.0090 -0.0002 -0.0025 0.0023 0.0002 0.0002 0.0089 -0.0207 0.0328 -0.2119 111 N6 2px 0.0116 -0.0001 -0.0027 0.0021 0.0003 -0.0002 0.0114 -0.0251 0.0209 -0.2147 112 N6 2pz 0.0064 -0.0001 -0.0017 0.0017 0.0002 0.0001 0.0062 -0.0150 0.0231 -0.1502 113 N6 2pz 0.0068 -0.0001 -0.0029 0.0023 0.0003 0.0000 0.0105 -0.0149 0.0202 -0.1653 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8803 -0.8107 -0.7999 -0.7678 -0.7558 -0.7254 -0.7129 -0.8895 -0.8267 -1.1118 1 FE1 1s -0.0283 -0.0376 0.0182 0.0014 0.0113 -0.0052 0.0036 -0.0003 -0.0003 -0.0012 2 FE1 1s -0.0615 -0.0709 0.0349 0.0021 0.0198 -0.0098 0.0054 -0.0006 -0.0002 -0.0020 3 FE1 1s -0.0441 -0.0993 0.0454 0.0074 0.0397 -0.0234 0.0091 -0.0007 -0.0021 -0.0060 4 FE1 1s -0.0031 0.0623 0.0058 0.0336 0.0710 0.1774 0.1077 0.0049 0.0066 0.0200 5 FE1 1s 0.0406 -0.1568 -0.1135 -0.1428 -0.3007 -0.3658 -0.2144 -0.0199 0.0143 0.0239 6 FE1 1s -0.0568 0.0025 -0.0034 -0.0013 0.0317 0.0000 0.0644 -0.0028 -0.0034 0.0047 7 FE1 2px 0.0042 -0.0031 -0.0042 0.0060 -0.0006 0.0044 -0.0033 0.0004 -0.0023 0.0005 8 FE1 2px 0.0299 -0.0221 -0.0295 0.0426 -0.0042 0.0312 -0.0235 0.0031 -0.0168 0.0036 9 FE1 2px 0.0127 -0.0119 -0.0071 0.0275 0.0046 0.0298 -0.0303 0.0030 -0.0023 0.0017 10 FE1 2px -0.0250 0.0237 0.0330 -0.0035 0.0027 -0.0174 0.0030 -0.0135 0.0721 -0.0064 11 FE1 2px 0.0172 0.0524 0.0154 -0.1156 -0.0292 -0.1281 0.1388 -0.0040 -0.0547 -0.0021 12 FE1 2pz 0.0021 -0.0033 0.0022 0.0028 0.0070 0.0023 0.0043 -0.0001 0.0003 -0.0001 13 FE1 2pz 0.0151 -0.0234 0.0153 0.0200 0.0499 0.0161 0.0302 -0.0004 0.0025 -0.0006 14 FE1 2pz -0.0051 -0.0319 0.0204 0.0197 0.0542 0.0203 0.0383 -0.0003 0.0016 0.0011 15 FE1 2pz 0.1194 0.0474 -0.0549 -0.0749 -0.2100 -0.1590 -0.1912 0.0029 -0.0144 -0.0255 16 FE1 2pz 0.0856 0.1161 -0.0297 0.0051 -0.0892 0.0417 -0.1188 0.0090 0.0013 -0.0136 17 FE1 3d0 -0.0260 -0.1915 0.1130 -0.2090 -0.4820 0.5232 0.2572 -0.0230 0.0555 0.0351 18 FE1 3d0 -0.0190 -0.0731 0.0431 -0.0834 -0.1880 0.2139 0.1135 -0.0093 0.0190 0.0200 19 FE1 3d0 -0.1262 0.0639 0.0233 0.0717 0.0891 0.2028 0.0768 0.0050 0.0146 0.0055 20 FE1 3d1+ 0.0294 0.0072 -0.0338 0.0061 0.0256 -0.0644 0.0149 -0.2929 0.3845 0.0235 21 FE1 3d1+ 0.0155 0.0059 -0.0220 -0.0124 0.0030 -0.0520 0.0368 -0.0971 0.1135 0.0103 22 FE1 3d1+ 0.0197 0.0103 0.0098 -0.1497 -0.0056 -0.1367 0.1710 -0.0090 -0.1279 0.0005 23 FE1 3d2+ -0.0143 0.0108 0.0370 0.0333 -0.0138 0.0099 -0.0161 -0.8117 -0.2869 0.0025 24 FE1 3d2+ -0.0070 0.0045 0.0232 0.0377 -0.0100 0.0186 -0.0245 -0.2500 -0.0745 0.0011 25 FE1 3d2+ -0.0018 0.0092 0.0788 -0.0181 0.0373 0.0219 -0.0290 0.0166 -0.0244 -0.0029 26 FE1 4f0 0.0005 0.0008 -0.0003 0.0001 0.0011 -0.0002 0.0012 0.0000 -0.0001 0.0002 27 FE1 4f1+ -0.0008 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0006 0.0000 28 FE1 4f2+ 0.0008 -0.0003 -0.0014 -0.0009 0.0004 0.0009 -0.0011 -0.0003 -0.0005 -0.0001 29 FE1 4f3+ 0.0006 0.0004 -0.0001 0.0004 0.0009 0.0007 0.0010 -0.0002 0.0000 0.0001 30 FE2 1s 0.0427 0.0011 0.0018 0.0019 0.0052 0.0105 0.0105 -0.0038 0.0163 0.0037 31 FE2 1s 0.0895 0.0085 0.0003 0.0043 0.0099 0.0227 0.0216 -0.0071 0.0309 0.0074 32 FE2 1s 0.0922 -0.0184 0.0172 0.0037 0.0171 0.0243 0.0278 -0.0047 0.0200 0.0063 33 FE2 1s -0.0822 -0.1281 0.0054 -0.0613 -0.1148 -0.1881 -0.1551 0.0014 -0.0163 -0.0316 34 FE2 1s -0.0177 0.2153 0.0933 0.1548 0.2856 0.3816 0.2003 0.0193 -0.0080 -0.0230 35 FE2 1s 0.0358 0.0253 -0.0112 -0.0083 -0.0421 -0.0068 -0.0636 0.0026 -0.0003 -0.0040 36 FE2 2px 0.0039 0.0051 0.0109 -0.0019 0.0003 -0.0004 -0.0007 0.0002 0.0017 0.0002 37 FE2 2px 0.0281 0.0370 0.0786 -0.0134 0.0022 -0.0025 -0.0053 0.0017 0.0124 0.0013 38 FE2 2px 0.0145 0.0182 0.0387 -0.0084 0.0047 0.0054 -0.0078 0.0048 -0.0126 -0.0006 39 FE2 2px -0.0237 -0.0601 -0.1287 -0.0186 -0.0080 -0.0253 0.0431 -0.0083 -0.0713 -0.0011 40 FE2 2px -0.0574 -0.0719 -0.1444 0.0860 -0.0290 0.0021 -0.0015 -0.0262 0.1336 -0.0011 41 FE2 2pz -0.0065 0.0082 -0.0031 0.0015 0.0021 0.0028 0.0026 -0.0001 0.0006 -0.0002 42 FE2 2pz -0.0468 0.0593 -0.0222 0.0105 0.0150 0.0199 0.0184 -0.0008 0.0044 -0.0013 43 FE2 2pz -0.0457 0.0380 -0.0146 0.0074 0.0116 0.0191 0.0192 -0.0007 0.0017 0.0033 44 FE2 2pz 0.2368 -0.1602 0.0522 -0.0630 -0.1330 -0.1592 -0.1522 0.0041 -0.0134 -0.0287 45 FE2 2pz 0.1335 -0.0331 0.0380 -0.0046 0.0082 0.0185 -0.0334 0.0034 -0.0019 -0.0073 46 FE2 3d0 0.0169 0.0205 -0.0026 0.0055 0.0118 0.0483 0.0427 0.0085 0.0148 -0.4502 47 FE2 3d0 0.0121 0.0166 -0.0049 0.0006 -0.0033 0.0157 0.0080 0.0025 0.0033 -0.1134 48 FE2 3d0 0.1258 -0.0020 -0.0450 -0.0276 -0.1390 -0.0909 -0.0442 -0.0017 0.0097 0.0014 49 FE2 3d1+ -0.0082 0.0049 0.0015 -0.0222 0.0152 0.0183 -0.0091 0.0359 -0.1922 0.3325 50 FE2 3d1+ 0.0041 0.0163 0.0260 -0.0280 0.0138 0.0132 -0.0096 0.0204 -0.1163 0.0793 51 FE2 3d1+ 0.0454 0.0417 0.1016 -0.1197 0.0221 -0.0395 0.0356 0.0186 -0.1615 -0.0113 52 FE2 3d2+ 0.0131 -0.0028 -0.0049 0.0449 -0.0259 -0.0132 0.0283 -0.0034 -0.0710 -0.7100 53 FE2 3d2+ 0.0164 0.0073 0.0164 0.0197 -0.0149 -0.0097 0.0200 0.0090 -0.0689 -0.1674 54 FE2 3d2+ -0.0060 0.0121 -0.0030 0.0721 0.0038 0.0788 -0.0692 0.0169 -0.0242 0.0191 55 FE2 4f0 0.0003 0.0014 0.0003 -0.0001 0.0001 0.0019 0.0013 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0001 0.0002 0.0004 -0.0003 57 FE2 4f2+ -0.0010 -0.0005 -0.0013 0.0020 -0.0010 -0.0006 0.0010 0.0002 -0.0007 0.0009 58 FE2 4f3+ 0.0000 -0.0014 0.0004 -0.0003 -0.0005 -0.0012 -0.0011 0.0000 -0.0002 -0.0002 59 H1 1s 0.0630 -0.0017 -0.0154 -0.0415 -0.0078 0.0366 -0.0043 -0.0113 0.0381 -0.0006 60 H1 1s -0.0010 0.0142 -0.0709 -0.0424 -0.0301 -0.0275 0.0531 -0.0191 0.0374 -0.0017 61 H23 1s -0.1418 0.0211 0.0128 0.0093 -0.0704 0.0248 0.0281 0.0099 -0.0322 -0.0123 62 H23 1s -0.0674 0.0780 0.0258 0.0230 -0.0479 0.0630 -0.0613 0.0184 -0.0333 -0.0001 63 O1 1s 0.0128 0.0011 -0.0320 -0.0299 -0.0099 0.0041 0.0001 -0.0198 0.0197 -0.0041 64 O1 1s -0.0379 0.0014 0.0138 0.0548 -0.0031 -0.0708 0.0528 0.0274 0.0150 0.0152 65 O1 2px 0.1313 0.0022 -0.0468 -0.0869 -0.0147 0.0605 -0.0073 -0.0339 0.0981 -0.0024 66 O1 2px 0.1261 -0.0081 -0.0066 -0.0658 -0.0054 0.0810 -0.0195 -0.0267 0.0554 -0.0063 67 O1 2px 0.0547 -0.0133 0.0746 0.0153 0.0145 0.0796 -0.0670 0.0097 -0.0333 -0.0007 68 O1 2pz 0.0406 0.2945 0.2490 -0.0121 0.1235 0.1185 0.0952 -0.0292 0.2903 0.0032 69 O1 2pz 0.0374 0.2467 0.2154 -0.0338 0.0994 0.0845 0.0843 -0.0142 0.2286 -0.0008 70 O1 2pz -0.1824 0.0460 -0.0109 0.1981 0.1785 0.2643 0.0662 -0.0069 0.1417 0.0081 71 O1 3d0 -0.0040 -0.0012 -0.0017 0.0031 -0.0004 -0.0043 -0.0002 -0.0003 -0.0037 -0.0003 72 O1 3d1+ -0.0040 -0.0027 -0.0011 0.0031 0.0004 0.0014 -0.0008 0.0005 0.0024 0.0001 73 O1 3d2+ 0.0043 -0.0013 -0.0009 -0.0022 -0.0015 0.0025 0.0008 -0.0007 0.0016 -0.0001 74 O23 1s -0.0586 0.0344 0.0117 0.0116 -0.0425 0.0072 -0.0236 0.0186 -0.0117 -0.0021 75 O23 1s 0.1000 -0.0198 -0.0012 -0.0088 0.1020 0.0202 -0.0462 -0.0267 -0.0271 -0.0011 76 O23 2px 0.0832 -0.0802 -0.1840 -0.5268 0.3750 0.1829 -0.2489 -0.0852 0.0363 -0.0720 77 O23 2px 0.0716 -0.0422 -0.1411 -0.4318 0.3162 0.1604 -0.2309 -0.0829 0.0114 -0.0665 78 O23 2px 0.0379 0.0453 0.1035 -0.0292 0.1091 0.1728 -0.2316 0.0243 -0.0837 0.0014 79 O23 2py 0.3147 -0.0278 0.0752 0.2728 -0.0573 -0.1539 0.1069 0.0131 0.0749 0.0671 80 O23 2py 0.2550 0.0113 0.0582 0.2242 -0.0552 -0.1366 0.0553 0.0186 0.0345 0.0653 81 O23 2py 0.0331 0.0334 -0.0169 0.0174 -0.0211 -0.0763 0.0424 -0.0061 -0.0026 0.0063 82 O23 2pz 0.2942 0.1829 -0.3934 0.1729 0.1902 0.3157 0.3459 0.0110 -0.2332 0.0631 83 O23 2pz 0.2384 0.1335 -0.3342 0.1582 0.1463 0.2708 0.2617 -0.0030 -0.1809 0.0593 84 O23 2pz -0.2281 0.1683 0.1278 0.0428 0.4027 0.2872 0.4503 0.0141 -0.1415 0.0004 85 O23 3d2- -0.0071 -0.0005 0.0022 0.0009 -0.0050 0.0019 0.0036 0.0017 -0.0016 -0.0002 86 O23 3d1- 0.0012 0.0012 -0.0035 0.0011 -0.0009 0.0015 -0.0040 -0.0009 0.0027 -0.0004 87 O23 3d0 0.0049 -0.0007 0.0017 -0.0016 0.0036 -0.0044 -0.0056 0.0005 0.0027 0.0004 88 O23 3d1+ 0.0019 0.0014 -0.0002 0.0031 -0.0021 -0.0015 0.0017 0.0022 0.0007 -0.0003 89 O23 3d2+ 0.0027 0.0003 -0.0007 0.0017 0.0014 -0.0026 -0.0001 0.0019 0.0002 0.0011 90 N12 1s 0.0210 0.0665 -0.0405 -0.0573 -0.0722 -0.0603 0.0030 -0.0010 -0.0099 -0.0007 91 N12 2px -0.0517 -0.1530 0.1000 0.1413 0.1764 0.1430 -0.0111 -0.0032 0.0294 0.0019 92 N12 2px -0.0589 -0.1546 0.0804 0.2205 0.1776 0.2427 -0.0918 0.0187 0.0704 0.0016 93 N12 2py -0.0878 -0.2703 0.1666 0.2484 0.3071 0.2559 -0.0241 0.0154 0.0453 0.0031 94 N12 2py -0.1026 -0.2265 0.1783 0.2348 0.2934 0.2791 -0.0152 0.0155 0.0545 0.0018 95 N12 2pz -0.0730 -0.2241 0.1392 0.1989 0.2337 0.2183 -0.0158 0.0043 0.0376 0.0038 96 N12 2pz -0.0763 -0.2727 0.1600 0.2379 0.3182 0.2317 0.0081 0.0121 0.0722 0.0070 97 N3 1s 0.0082 0.0231 -0.0108 0.0307 -0.0252 0.0367 -0.0790 0.0022 0.0095 -0.0019 98 N3 2px 0.0232 0.0605 -0.0276 0.0782 -0.0749 0.1045 -0.2096 0.0096 0.0232 -0.0045 99 N3 2px 0.0276 0.0208 -0.0084 0.1040 -0.0449 0.1101 -0.2309 0.0163 0.0468 -0.0037 100 N3 2pz -0.0443 -0.1156 0.0522 -0.1677 0.1298 -0.1994 0.4216 -0.0174 -0.0572 0.0090 101 N3 2pz -0.0420 -0.1438 0.0715 -0.2028 0.1722 -0.2536 0.5220 -0.0305 -0.1061 0.0100 102 N45 1s -0.0851 0.0301 -0.0638 0.0256 0.0019 0.0140 0.0249 -0.0087 0.0414 0.0033 103 N45 2px 0.2112 -0.0744 0.1533 -0.0603 -0.0094 -0.0355 -0.0614 0.0218 -0.1046 -0.0100 104 N45 2px 0.2244 -0.0101 0.2399 -0.1251 -0.0045 -0.0487 -0.0567 0.0321 -0.1665 -0.0063 105 N45 2py 0.3657 -0.1202 0.2824 -0.1130 -0.0121 -0.0594 -0.1120 0.0391 -0.1794 -0.0078 106 N45 2py 0.3090 -0.0871 0.2151 -0.0745 -0.0384 -0.0440 -0.1118 0.0358 -0.1549 -0.0047 107 N45 2pz -0.2977 0.0915 -0.2303 0.0875 0.0098 0.0448 0.0852 -0.0328 0.1475 0.0135 108 N45 2pz -0.3336 0.1627 -0.2690 0.1450 0.0084 0.0942 0.1444 -0.0342 0.1767 0.0090 109 N6 1s -0.0199 0.0472 0.0337 -0.0128 0.0120 0.0160 0.0022 0.0090 -0.0438 -0.0007 110 N6 2px -0.0959 0.2342 0.1740 -0.0617 0.0621 0.0816 0.0096 0.0459 -0.2161 -0.0014 111 N6 2px -0.0630 0.2274 0.2191 -0.0666 0.0797 0.0923 0.0009 0.0511 -0.2373 0.0023 112 N6 2pz -0.0649 0.1638 0.1288 -0.0426 0.0414 0.0542 0.0044 0.0335 -0.1533 -0.0012 113 N6 2pz -0.0699 0.1995 0.1286 -0.0594 0.0516 0.0662 0.0359 0.0355 -0.1727 0.0001 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8440 -0.9629 -0.2283 -0.1981 -0.1735 -0.1611 -0.1412 -0.1318 -0.1042 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0061 -0.0169 -0.0014 0.0000 0.0003 0.0007 -0.0238 2 FE1 1s -0.0057 -0.0031 -0.0007 0.0167 -0.0363 -0.0021 0.0034 0.0005 0.0030 -0.0527 3 FE1 1s -0.0019 -0.0114 -0.0008 -0.0003 -0.0391 -0.0077 -0.0130 0.0016 -0.0053 -0.0503 4 FE1 1s -0.0010 0.0406 -0.0073 -0.0277 0.3451 0.0724 0.1043 -0.0683 0.1155 0.6321 5 FE1 1s 0.0451 0.0056 0.0622 -1.7754 -1.9820 -0.5744 0.4089 0.3022 -3.3513 -0.3050 6 FE1 1s 0.0076 0.0054 0.0031 -0.0807 0.6422 0.0556 -0.8062 -0.1053 -3.5252 -2.0224 7 FE1 2px 0.0005 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0021 0.0004 0.0005 8 FE1 2px 0.0036 -0.0020 -0.0016 0.0007 -0.0009 0.0125 -0.0008 -0.0149 0.0030 0.0034 9 FE1 2px -0.0074 -0.0004 -0.0019 0.0012 0.0042 -0.0104 -0.0025 -0.0004 0.0036 0.0061 10 FE1 2px 0.0119 -0.0025 0.0431 -0.0108 -0.0466 0.2752 0.0129 -0.0581 -0.0133 -0.0472 11 FE1 2px 0.0142 -0.0031 -0.0137 -0.0586 0.0228 0.1456 -0.3362 2.1954 0.0419 -0.1255 12 FE1 2pz -0.0003 -0.0003 0.0000 -0.0011 -0.0007 -0.0004 0.0032 0.0004 -0.0026 0.0005 13 FE1 2pz -0.0024 -0.0023 0.0001 -0.0080 -0.0053 -0.0027 0.0233 0.0029 -0.0189 0.0032 14 FE1 2pz 0.0002 0.0018 0.0007 -0.0110 0.0166 0.0024 -0.0106 -0.0023 0.0007 0.0270 15 FE1 2pz 0.0076 -0.0452 -0.0012 0.0496 -0.1940 -0.0453 0.1920 0.0666 -0.1221 -0.3345 16 FE1 2pz -0.0168 -0.0140 -0.0141 0.6059 0.8313 0.2698 -1.2223 -0.2613 2.5479 1.2562 17 FE1 3d0 -0.0424 0.0558 0.0080 -0.0004 -0.0200 -0.0050 0.0229 0.0042 -0.0202 -0.0266 18 FE1 3d0 -0.0109 0.0316 0.0044 0.0139 -0.0029 -0.0044 0.0112 0.0019 0.0070 -0.0182 19 FE1 3d0 -0.0239 0.0184 -0.0096 0.0964 0.1419 0.0775 0.0417 -0.0224 -0.0153 0.1197 20 FE1 3d1+ -0.7339 -0.0264 -0.0074 -0.0004 0.0035 -0.0088 -0.0066 -0.0203 0.0060 0.0069 21 FE1 3d1+ -0.2375 -0.0104 -0.0046 -0.0003 0.0028 -0.0166 -0.0062 0.0024 0.0036 0.0024 22 FE1 3d1+ 0.0426 0.0053 -0.0522 0.0119 0.0200 -0.0409 0.1055 -0.3739 -0.0284 0.0877 23 FE1 3d2+ 0.1971 -0.0111 -0.0118 -0.0006 -0.0035 0.0150 0.0062 -0.0015 -0.0048 -0.0022 24 FE1 3d2+ 0.0602 -0.0043 0.0031 -0.0014 -0.0060 0.0054 0.0006 -0.0103 -0.0026 -0.0108 25 FE1 3d2+ -0.0627 0.0057 -0.0452 0.0047 0.0439 0.0843 0.0097 0.2059 0.0054 0.1322 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0104 0.0015 -0.0013 0.0163 -0.0122 0.0001 -0.0105 0.0008 0.0136 -0.0301 31 FE2 1s 0.0197 0.0025 -0.0029 0.0403 -0.0271 -0.0004 -0.0194 0.0022 0.0306 -0.0713 32 FE2 1s 0.0122 0.0076 -0.0020 0.0221 -0.0272 0.0029 -0.0400 -0.0001 0.0315 -0.0557 33 FE2 1s 0.0015 -0.0543 0.0136 -0.2566 0.1443 0.0046 0.1243 -0.0115 -0.2629 0.4351 34 FE2 1s -0.0492 -0.0035 -0.0619 1.5076 1.6199 0.5780 -1.2625 -0.3266 2.7489 2.6907 35 FE2 1s -0.0057 -0.0041 -0.0042 -0.5201 0.1625 0.0091 1.1595 0.0785 3.9345 0.3691 36 FE2 2px 0.0012 -0.0003 0.0023 -0.0002 -0.0006 0.0034 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0087 -0.0024 0.0167 -0.0013 -0.0046 0.0250 -0.0007 -0.0003 -0.0024 -0.0008 38 FE2 2px -0.0089 0.0008 -0.0108 -0.0021 -0.0011 -0.0042 -0.0052 0.0113 -0.0007 -0.0001 39 FE2 2px -0.0062 0.0094 -0.0379 0.0369 0.0167 0.1431 0.1022 -0.2141 0.0090 -0.0102 40 FE2 2px 0.0763 -0.0076 0.0794 -0.0141 0.0466 -1.7362 -0.0290 -1.3795 -0.0006 0.0108 41 FE2 2pz 0.0005 -0.0005 0.0000 -0.0019 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0007 42 FE2 2pz 0.0034 -0.0034 0.0000 -0.0143 -0.0151 -0.0014 -0.0084 -0.0024 -0.0045 -0.0050 43 FE2 2pz 0.0012 0.0054 0.0006 0.0312 0.0011 -0.0019 0.0143 0.0008 0.0182 -0.0301 44 FE2 2pz 0.0015 -0.0498 -0.0045 -0.3519 -0.1005 0.0239 -0.2830 -0.0006 -0.1568 0.2768 45 FE2 2pz -0.0078 -0.0051 -0.0128 1.3325 1.3209 0.1203 0.8402 0.0210 1.9396 0.6693 46 FE2 3d0 0.0144 -0.7675 -0.0772 0.0196 0.0159 -0.0007 0.0175 -0.0002 0.0206 0.0034 47 FE2 3d0 0.0036 -0.2111 -0.0199 0.0008 -0.0035 0.0014 0.0125 -0.0025 0.0013 0.0030 48 FE2 3d0 0.0252 -0.0144 0.0303 -0.1411 -0.1012 -0.0850 0.0514 0.1114 -0.2258 -0.0833 49 FE2 3d1+ -0.1056 -0.2710 0.7820 0.0034 0.0027 -0.0173 0.0024 -0.0205 0.0047 -0.0002 50 FE2 3d1+ -0.0696 -0.0694 0.1509 -0.0003 -0.0015 0.0125 0.0012 -0.0056 -0.0005 -0.0021 51 FE2 3d1+ -0.0564 0.0140 -0.1252 -0.0167 -0.0029 -0.2533 0.0378 -0.2479 -0.0385 -0.0083 52 FE2 3d2+ -0.0740 0.3635 0.4287 0.0001 -0.0016 0.0099 0.0003 -0.0057 -0.0016 0.0038 53 FE2 3d2+ -0.0430 0.0946 0.0756 -0.0029 -0.0051 0.0107 0.0000 0.0068 -0.0038 -0.0051 54 FE2 3d2+ -0.0564 -0.0006 -0.0489 0.0277 0.0414 -0.1399 -0.0042 -0.1750 0.0391 0.0772 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0002 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ -0.0005 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 0.0000 -0.0006 -0.0001 0.0000 -0.0004 59 H1 1s 0.0496 -0.0125 0.0285 -0.0073 0.0186 -0.0043 0.0189 0.0096 -0.0184 0.0361 60 H1 1s 0.0699 -0.0072 0.0457 0.0379 -0.0554 -0.0683 -0.0446 -0.0005 0.0746 -0.1665 61 H23 1s -0.0480 -0.0134 -0.0310 -0.0146 0.0303 0.0037 0.0337 -0.0043 -0.0314 0.0711 62 H23 1s -0.0683 0.0005 -0.0458 0.0964 -0.0705 0.0367 -0.0098 -0.0009 0.1381 -0.3174 63 O1 1s 0.0610 -0.0060 0.0458 -0.0227 0.0438 -0.0329 0.0290 0.0250 -0.0238 0.0531 64 O1 1s -0.0724 0.0072 -0.0557 0.0765 -0.1423 0.1748 -0.0730 -0.1093 0.0850 -0.2076 65 O1 2px 0.1168 -0.0236 0.0734 0.0191 -0.0302 0.0515 -0.0076 -0.0421 0.0174 -0.0189 66 O1 2px 0.1027 -0.0250 0.0707 -0.0089 -0.0355 0.1044 -0.0339 -0.0777 0.0116 0.0037 67 O1 2px -0.0147 -0.0009 -0.0081 -0.1549 0.1878 0.3687 0.1653 -0.0500 -0.2611 0.5928 68 O1 2pz 0.1156 0.0413 0.1175 -0.0189 -0.0043 -0.0396 0.0293 -0.0466 -0.0049 0.0207 69 O1 2pz 0.0725 0.0387 0.0994 -0.0244 0.0015 -0.0524 0.0538 -0.0601 -0.0150 0.0427 70 O1 2pz 0.0073 0.0131 0.0516 0.1953 0.1543 -0.1434 -0.1469 -0.5202 0.2513 0.0367 71 O1 3d0 -0.0035 0.0007 -0.0022 -0.0008 0.0008 -0.0036 -0.0019 0.0019 0.0007 0.0003 72 O1 3d1+ -0.0023 0.0003 0.0023 0.0010 0.0012 0.0007 -0.0007 0.0013 0.0008 0.0001 73 O1 3d2+ 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-0.0123 0.0106 0.0038 -0.0292 -0.0778 0.0742 0.0856 97 N3 1s -0.0078 -0.0008 0.0011 0.0043 -0.0122 -0.0084 0.0062 0.0096 -0.0034 -0.0160 98 N3 2px -0.0172 -0.0011 0.0026 0.0069 0.0032 -0.0067 -0.0367 -0.0001 0.0326 0.0138 99 N3 2px -0.0520 -0.0007 0.0030 -0.0064 0.0320 0.0192 -0.0835 -0.1510 0.0920 0.0647 100 N3 2pz 0.0543 0.0044 -0.0047 -0.0105 0.0182 0.0141 0.0042 0.0074 0.0078 0.0517 101 N3 2pz 0.0909 0.0068 -0.0149 -0.0239 0.0012 0.0079 0.0480 0.0744 -0.0274 0.0595 102 N45 1s 0.0256 0.0012 0.0210 0.0440 -0.0013 0.0139 0.0086 0.0053 0.0233 -0.0396 103 N45 2px -0.0632 0.0018 -0.0599 -0.0141 0.0305 -0.0957 0.0198 -0.0338 -0.0064 0.0306 104 N45 2px -0.0858 0.0009 -0.1070 0.0338 0.0608 -0.0955 0.1173 -0.0261 0.0080 -0.0124 105 N45 2py -0.1121 -0.0042 -0.1020 -0.0271 0.0356 0.0459 0.0364 0.0437 -0.0366 0.0963 106 N45 2py -0.1032 -0.0042 -0.1053 0.0713 0.0993 0.1321 0.1691 0.1439 -0.0215 0.1602 107 N45 2pz 0.0917 0.0077 0.0852 0.0918 0.0403 -0.0040 0.0750 0.0164 0.1043 -0.0592 108 N45 2pz 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-3.0862 -0.0949 -0.4804 -4.7778 -0.7317 -3.0217 6 FE1 1s 0.1000 0.4809 1.7806 0.4729 -0.7404 0.0830 -0.6032 -1.6817 -0.7921 -0.6660 7 FE1 2px 0.0023 0.0002 0.0008 -0.0009 -0.0010 0.0026 -0.0016 0.0007 0.0001 -0.0013 8 FE1 2px 0.0164 0.0015 0.0057 -0.0067 -0.0075 0.0185 -0.0118 0.0048 0.0006 -0.0096 9 FE1 2px 0.0192 -0.0025 0.0056 -0.0162 0.0028 0.0072 0.0024 -0.0113 -0.0081 0.0051 10 FE1 2px -0.5070 -0.1440 -0.0714 0.3966 -0.0261 0.1381 -0.0812 0.0352 0.0325 -0.0244 11 FE1 2px 0.1864 1.1497 -0.0834 0.2159 -0.4379 0.5166 -0.4413 1.1161 0.3722 -0.9687 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0005 -0.0007 -0.0029 0.0035 0.0083 -0.0039 -0.0011 13 FE1 2pz -0.0052 -0.0052 -0.0001 -0.0038 -0.0048 -0.0212 0.0255 0.0602 -0.0287 -0.0081 14 FE1 2pz -0.0083 -0.0028 0.0049 0.0006 -0.0423 -0.0204 0.0153 -0.0137 0.0067 -0.0167 15 FE1 2pz 0.0820 -0.0088 -0.2882 -0.1628 0.3232 0.2774 -0.5447 0.3062 0.6550 0.3318 16 FE1 2pz -0.1281 -0.4604 -1.1862 -0.2699 1.3651 -0.2510 1.3529 3.4572 0.4973 1.6113 17 FE1 3d0 0.0033 0.0008 0.0037 0.0018 0.0320 -0.0089 0.0775 0.0313 0.0760 0.0186 18 FE1 3d0 0.0024 0.0028 0.0205 0.0053 0.0226 -0.0086 0.0873 0.0096 -0.0060 -0.0269 19 FE1 3d0 0.0300 -0.0154 -0.3717 0.1481 -0.5167 -0.0947 -0.4252 -0.9758 0.0787 0.0844 20 FE1 3d1+ -0.0173 -0.0246 0.0047 0.0139 -0.0172 0.0634 -0.0055 -0.0081 -0.0064 0.0078 21 FE1 3d1+ 0.0140 0.0025 0.0025 0.0021 -0.0226 0.0419 -0.0045 0.0037 0.0044 0.0060 22 FE1 3d1+ 0.1458 -0.0287 -0.0204 0.0545 0.2915 -0.1839 0.2017 -0.2750 -0.2419 0.1562 23 FE1 3d2+ 0.0138 0.0157 -0.0018 -0.0024 -0.0215 0.0383 0.0085 0.0249 0.0130 -0.0098 24 FE1 3d2+ -0.0185 -0.0221 0.0058 -0.0101 -0.0284 0.0286 -0.0083 0.0259 0.0259 -0.0087 25 FE1 3d2+ 0.3548 0.4953 -0.1265 0.3726 0.2624 -0.0687 0.1961 -0.1457 -0.2968 0.0716 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0008 0.0010 -0.0020 -0.0007 0.0006 0.0006 27 FE1 4f1+ -0.0005 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0004 0.0003 -0.0001 -0.0012 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0005 0.0004 -0.0014 0.0002 -0.0008 0.0002 0.0009 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0002 -0.0008 0.0000 -0.0013 0.0001 30 FE2 1s -0.0013 -0.0015 0.0050 0.0040 -0.0301 -0.0036 -0.0345 0.0113 0.0376 0.0948 31 FE2 1s -0.0014 -0.0047 0.0045 0.0070 -0.0701 -0.0089 -0.0679 0.0244 0.0656 0.1931 32 FE2 1s -0.0094 0.0016 0.0387 0.0185 -0.0669 -0.0069 -0.1237 0.0312 0.1690 0.3169 33 FE2 1s -0.0334 -0.0547 -0.2044 -0.0166 -0.3393 -0.3274 1.3432 -0.0493 -2.2279 -2.4277 34 FE2 1s -0.1010 -0.7532 -3.3212 -0.3861 2.3108 -0.1770 0.0138 4.8715 3.7502 4.5718 35 FE2 1s 0.1657 -0.4872 -1.9706 -0.4718 1.1254 0.1515 0.4855 1.4477 0.4285 0.4002 36 FE2 2px 0.0018 0.0001 0.0006 -0.0035 -0.0033 0.0034 -0.0017 0.0035 0.0029 -0.0041 37 FE2 2px 0.0131 0.0009 0.0044 -0.0254 -0.0240 0.0253 -0.0128 0.0256 0.0212 -0.0305 38 FE2 2px 0.0067 0.0057 -0.0020 0.0077 -0.0181 0.0200 -0.0100 0.0205 0.0111 -0.0222 39 FE2 2px -0.3450 -0.3353 0.0388 -0.0908 0.3456 -0.3399 0.2338 -0.4854 -0.2491 0.5111 40 FE2 2px 1.0344 -0.3450 0.3783 -1.5592 -0.3742 -0.4177 -0.2703 0.0694 0.3570 -0.0792 41 FE2 2pz 0.0013 0.0004 -0.0015 -0.0012 0.0099 0.0038 -0.0002 -0.0029 0.0027 -0.0049 42 FE2 2pz 0.0098 0.0031 -0.0111 -0.0087 0.0731 0.0277 -0.0015 -0.0212 0.0202 -0.0361 43 FE2 2pz 0.0079 0.0016 -0.0028 0.0020 0.0111 0.0067 0.0118 -0.0437 -0.0287 -0.0310 44 FE2 2pz -0.1743 -0.0654 0.0767 -0.0107 -0.5795 -0.2755 -0.0992 1.1605 0.1701 0.9346 45 FE2 2pz 0.2663 -0.4983 -2.7507 -0.6850 2.4126 0.6188 -0.5243 1.9849 1.2707 1.1537 46 FE2 3d0 -0.0049 0.0144 0.0701 0.0200 0.0087 -0.0031 0.0259 -0.0273 0.0218 -0.0036 47 FE2 3d0 0.0029 0.0066 0.0371 0.0174 0.0613 -0.0004 0.0497 0.0088 -0.0475 -0.0207 48 FE2 3d0 -0.0701 -0.1220 -0.3990 -0.4800 -0.6000 0.1719 -1.1330 0.9813 0.8997 0.6487 49 FE2 3d1+ 0.0011 0.0474 -0.0065 0.0097 0.0039 -0.0106 0.0056 -0.0054 -0.0068 0.0125 50 FE2 3d1+ -0.0323 0.0069 -0.0092 0.0103 -0.0023 0.0034 -0.0003 0.0006 0.0030 -0.0125 51 FE2 3d1+ 0.0104 -0.2752 0.1340 -0.2663 0.0738 -0.0315 -0.1040 0.0589 0.1039 -0.0827 52 FE2 3d2+ 0.0438 -0.0319 0.0097 -0.0123 0.0005 -0.0068 -0.0075 0.0044 -0.0006 -0.0029 53 FE2 3d2+ -0.0157 -0.0282 0.0106 -0.0046 -0.0007 0.0092 -0.0118 0.0107 0.0120 -0.0053 54 FE2 3d2+ 0.4116 0.2766 -0.1135 0.0618 -0.0126 -0.2273 0.1656 -0.2162 -0.1025 0.1772 55 FE2 4f0 -0.0007 0.0006 0.0019 0.0009 0.0004 -0.0004 0.0012 0.0003 -0.0015 -0.0009 56 FE2 4f1+ -0.0013 0.0007 0.0004 -0.0019 -0.0009 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0010 -0.0013 0.0009 -0.0014 -0.0007 0.0005 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0015 0.0002 -0.0001 -0.0001 0.0000 0.0000 -0.0010 0.0005 59 H1 1s -0.0317 -0.0499 -0.0091 -0.0013 -0.0177 0.0153 0.0192 0.0123 -0.0802 -0.0208 60 H1 1s 0.2946 0.2686 0.0341 -0.1367 -0.1196 -0.0982 0.0593 0.1791 -0.2399 -0.2307 61 H23 1s 0.0132 0.0371 -0.0302 -0.0071 -0.0456 -0.0496 -0.0051 0.0510 -0.1174 -0.0567 62 H23 1s -0.2426 -0.2818 0.0653 0.1372 0.0689 0.0573 0.2830 0.0462 -0.5302 -0.3486 63 O1 1s -0.0449 -0.0377 -0.0002 0.0275 0.0059 -0.0108 0.0484 -0.0186 -0.0441 -0.0114 64 O1 1s 0.0398 0.0345 0.0201 -0.0409 -0.0285 0.0446 -0.1233 0.0674 0.1417 0.0518 65 O1 2px 0.0837 0.1185 0.0146 -0.0011 0.0461 -0.0475 0.0133 -0.0187 0.0711 -0.0526 66 O1 2px 0.0396 0.1340 0.0129 0.0120 0.0463 -0.0835 -0.0327 -0.0524 0.2024 -0.0233 67 O1 2px -1.5803 -1.5897 -0.1152 0.6176 -0.1344 0.2877 0.3344 -0.2481 -0.9045 0.7468 68 O1 2pz -0.0156 0.0187 0.0450 0.0764 0.0781 0.0360 -0.0199 0.0480 -0.0418 -0.0599 69 O1 2pz -0.0117 0.0199 0.0736 0.0954 0.1988 0.0584 -0.0120 0.0765 -0.0957 -0.0666 70 O1 2pz 0.2279 -0.3704 -0.3651 -0.5554 -0.6341 -0.7668 0.5030 -1.1496 0.2023 0.3326 71 O1 3d0 -0.0019 0.0015 -0.0003 0.0020 0.0019 -0.0028 0.0011 -0.0034 0.0007 0.0026 72 O1 3d1+ 0.0001 -0.0012 -0.0012 -0.0010 -0.0030 -0.0027 0.0038 -0.0060 -0.0021 -0.0058 73 O1 3d2+ 0.0016 0.0016 -0.0011 -0.0033 -0.0024 -0.0007 -0.0007 0.0038 -0.0083 -0.0058 74 O23 1s 0.0228 0.0399 0.0104 -0.0258 -0.0394 -0.0170 0.0336 0.0358 -0.0412 -0.1007 75 O23 1s 0.0294 -0.0330 0.0208 0.0673 0.1079 0.0380 -0.0536 -0.0905 0.0741 0.3940 76 O23 2px -0.0820 0.0408 -0.0169 -0.1009 -0.0928 -0.0568 -0.1198 0.1023 0.0150 -0.0367 77 O23 2px -0.1115 0.0482 -0.0120 -0.1467 -0.1255 -0.0956 -0.1607 0.1884 -0.0333 -0.1207 78 O23 2px -0.1100 -0.3135 -0.2599 1.5023 1.5548 0.4016 1.3287 -1.7895 -0.6516 0.8614 79 O23 2py 0.1144 0.0821 -0.0578 0.0368 -0.0627 -0.0782 -0.0424 0.0532 -0.0974 0.1108 80 O23 2py 0.0974 0.0936 -0.0633 0.0817 0.0238 -0.1132 0.0174 0.0746 -0.3047 0.1173 81 O23 2py -1.2596 -1.4313 0.4100 -0.0985 0.8438 0.8989 0.0023 -0.6188 1.2132 -0.6006 82 O23 2pz 0.0126 0.0063 0.1219 -0.0703 0.1535 -0.0018 0.0087 0.0363 -0.0654 -0.0501 83 O23 2pz 0.0133 0.0238 0.1831 -0.0928 0.3261 0.0423 0.0053 0.0932 -0.1254 -0.0386 84 O23 2pz -0.1205 0.2134 -1.1060 1.2327 -1.1723 -0.1840 0.5224 -0.8729 0.3198 -0.9014 85 O23 3d2- -0.0032 -0.0043 -0.0028 0.0022 -0.0008 -0.0018 0.0012 0.0018 -0.0147 -0.0045 86 O23 3d1- 0.0015 -0.0032 0.0034 0.0000 0.0065 -0.0010 -0.0078 0.0053 0.0012 0.0150 87 O23 3d0 0.0019 -0.0006 0.0021 -0.0014 -0.0011 0.0045 -0.0006 -0.0011 0.0038 -0.0008 88 O23 3d1+ -0.0027 0.0048 0.0008 -0.0029 0.0017 0.0063 0.0000 0.0033 0.0014 0.0109 89 O23 3d2+ -0.0030 -0.0016 0.0016 -0.0010 0.0008 -0.0016 -0.0017 -0.0008 0.0100 0.0030 90 N12 1s 0.0047 -0.0040 0.0041 0.0030 0.0152 0.0002 -0.0024 0.0649 -0.0330 0.0110 91 N12 2px -0.0516 -0.0123 -0.0150 -0.0583 0.0557 -0.2262 0.0390 -0.1528 0.0208 0.1057 92 N12 2px -0.2945 -0.2075 -0.0826 -0.1751 0.0831 -0.6258 -0.0117 -0.4528 0.1506 0.4097 93 N12 2py 0.0197 -0.0001 -0.0290 0.0538 -0.0832 0.1492 0.1109 -0.0634 0.0533 0.0388 94 N12 2py 0.1521 0.1017 -0.2210 0.2650 -0.1785 0.4311 0.2993 -0.2588 0.0895 0.2830 95 N12 2pz -0.0314 -0.0152 0.0462 -0.0162 0.0211 -0.0214 -0.2376 -0.1715 -0.0783 -0.1123 96 N12 2pz -0.0820 -0.0436 0.1542 -0.0592 0.1026 -0.0339 -0.6328 -0.4588 -0.1724 -0.4811 97 N3 1s -0.0003 0.0010 0.0017 -0.0021 0.0123 -0.0072 0.0035 0.0235 -0.0205 0.0140 98 N3 2px 0.0138 0.0142 0.0152 0.0200 0.0000 0.0854 -0.0385 -0.0874 -0.0604 0.1128 99 N3 2px -0.0057 0.0244 0.0824 0.1037 0.0615 0.2246 -0.0052 -0.2890 -0.2240 0.3542 100 N3 2pz 0.0172 0.0325 0.0022 0.0085 -0.0421 0.0682 -0.0627 -0.0850 0.0006 -0.0155 101 N3 2pz 0.0777 0.1088 0.0302 0.0225 -0.0394 0.1964 -0.1170 -0.2195 -0.0083 -0.0591 102 N45 1s -0.0003 -0.0127 -0.0027 -0.0008 -0.0737 -0.0124 -0.0108 0.0060 -0.0142 0.0244 103 N45 2px -0.1793 0.1650 -0.0279 0.2378 0.0693 -0.0520 -0.0239 0.0221 0.0412 -0.0779 104 N45 2px -0.6879 0.3702 -0.0783 0.6708 0.1764 -0.1233 -0.1683 0.0581 0.1527 -0.2791 105 N45 2py 0.1103 -0.1284 0.1126 0.0431 0.0737 -0.0073 0.0181 0.0089 0.0254 -0.1171 106 N45 2py 0.4435 -0.3163 0.2543 0.0421 0.0890 -0.0636 0.0130 -0.0857 0.0063 -0.3679 107 N45 2pz 0.0624 -0.0596 0.2435 0.1506 -0.1947 -0.1149 -0.0425 0.0298 0.0802 0.0624 108 N45 2pz 0.1025 -0.2210 0.6185 0.3904 -1.3276 -0.4323 -0.5718 0.4722 0.7308 0.4261 109 N6 1s -0.0026 0.0048 -0.0037 0.0098 -0.0255 -0.0146 0.0030 -0.0078 -0.0234 0.0268 110 N6 2px 0.0149 -0.0555 -0.0691 0.1562 -0.0233 -0.0590 -0.0486 0.0023 0.0037 0.0575 111 N6 2px 0.0438 -0.1441 -0.1933 0.5228 0.0429 -0.2712 -0.0257 -0.0618 -0.0645 0.3529 112 N6 2pz -0.1033 0.0997 0.1243 -0.0730 -0.0808 0.0300 0.0575 -0.0287 -0.0214 0.0698 113 N6 2pz -0.3191 0.2627 0.3365 -0.3007 -0.4541 0.0453 0.0571 -0.0012 0.0248 0.4507 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0507 0.0777 0.0894 0.1185 0.1253 0.1588 0.1630 0.1978 0.2082 0.2170 1 FE1 1s -0.0338 -0.0024 -0.0619 0.0004 0.0837 -0.0124 0.0351 -0.0055 0.0104 -0.0093 2 FE1 1s -0.0660 -0.0050 -0.1187 0.0102 0.1635 -0.0065 0.0467 0.0044 0.0154 -0.0156 3 FE1 1s -0.1112 -0.0101 -0.2214 -0.0421 0.2831 -0.1233 0.2217 -0.0824 0.0561 -0.0431 4 FE1 1s 0.8607 0.5610 1.7862 1.2639 -0.4368 1.9552 -2.7809 0.2379 -0.2828 0.1501 5 FE1 1s -1.0421 4.0063 5.7711 5.1196 6.5656 -2.9438 5.9840 3.8534 2.9647 -2.1549 6 FE1 1s -0.0591 0.4624 0.5822 0.5165 0.4005 -0.2062 0.4923 0.3241 0.0479 -0.0899 7 FE1 2px 0.0022 0.0045 -0.0026 0.0027 0.0011 -0.0135 -0.0089 -0.0026 -0.0062 -0.0006 8 FE1 2px 0.0163 0.0330 -0.0186 0.0197 0.0081 -0.0985 -0.0645 -0.0191 -0.0449 -0.0046 9 FE1 2px 0.0145 0.0332 -0.0281 0.0274 -0.0013 -0.0758 -0.0500 -0.0122 -0.0487 -0.0207 10 FE1 2px -0.2278 -0.8267 0.6022 -0.3910 0.1535 0.9990 0.6924 0.0909 0.7875 0.3476 11 FE1 2px -0.3746 0.2841 0.7190 -0.6424 0.3962 -0.7354 -0.5565 0.1735 -0.0287 -0.5161 12 FE1 2pz -0.0005 -0.0002 -0.0026 -0.0021 0.0002 -0.0071 0.0126 0.0004 -0.0008 0.0002 13 FE1 2pz -0.0038 -0.0015 -0.0191 -0.0155 0.0016 -0.0517 0.0917 0.0028 -0.0060 0.0018 14 FE1 2pz -0.0196 0.0147 0.0036 0.0115 0.0299 -0.0516 0.0921 0.0406 -0.0141 -0.0002 15 FE1 2pz 0.2177 -0.6084 -0.1825 -0.8775 -1.7722 0.3659 -1.1516 -0.7641 0.3610 0.1419 16 FE1 2pz 0.4464 -1.3370 -1.7607 -1.5136 -1.4726 0.6828 -1.5030 -1.2421 -0.5452 0.4447 17 FE1 3d0 -0.0106 0.0174 0.0224 0.0262 0.0464 0.0330 -0.0360 -0.0905 0.0280 -0.0144 18 FE1 3d0 0.0162 0.0461 0.0722 0.0502 0.0487 0.0273 -0.0261 -0.1254 0.0315 -0.0159 19 FE1 3d0 -0.4678 -0.1405 -0.9396 -0.0109 0.3671 -0.1671 0.5269 3.2087 -1.3504 0.3148 20 FE1 3d1+ 0.0195 -0.0003 -0.0006 -0.0055 0.0041 -0.0511 -0.0227 -0.0046 -0.0009 -0.0349 21 FE1 3d1+ 0.0212 0.0082 0.0022 -0.0286 0.0058 0.0202 0.0259 -0.0013 0.0461 -0.0293 22 FE1 3d1+ -0.2995 -0.0798 -0.0096 0.0988 -0.0955 0.1709 -0.0438 -0.0014 -0.2448 -0.2770 23 FE1 3d2+ 0.0096 0.0160 -0.0009 0.0014 -0.0018 0.0211 0.0227 0.0055 0.0488 -0.0046 24 FE1 3d2+ 0.0283 0.0110 -0.0031 0.0206 0.0019 -0.0221 0.0092 0.0021 0.0462 0.0427 25 FE1 3d2+ -0.5573 -0.1573 0.0914 -0.1588 -0.0364 -0.0969 -0.3640 0.1034 -0.7019 -0.0578 26 FE1 4f0 -0.0013 0.0010 -0.0002 0.0011 0.0016 0.0011 0.0000 0.0018 -0.0005 -0.0001 27 FE1 4f1+ -0.0019 0.0005 0.0001 0.0004 -0.0012 -0.0001 -0.0003 -0.0003 -0.0001 -0.0026 28 FE1 4f2+ 0.0011 -0.0005 0.0002 -0.0003 0.0002 0.0008 0.0006 0.0005 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0003 -0.0006 0.0006 0.0013 0.0011 -0.0019 -0.0009 0.0005 -0.0002 30 FE2 1s -0.0359 0.0236 0.0252 0.0284 0.0055 0.0108 -0.0103 -0.0169 -0.0132 0.0031 31 FE2 1s -0.0751 0.0471 0.0524 0.0647 0.0206 0.0321 -0.0384 -0.0424 -0.0202 0.0063 32 FE2 1s -0.1124 0.0848 0.0814 0.0666 -0.0253 -0.0103 0.0470 -0.0239 -0.0792 0.0125 33 FE2 1s 0.8545 -0.4566 -0.4570 0.0825 1.1045 1.1964 -2.0603 -1.1238 1.2628 -0.2641 34 FE2 1s -0.3438 -3.9989 -6.7122 -5.5068 -6.0746 1.8136 -4.2405 -3.2489 -3.2294 2.1692 35 FE2 1s 0.3183 -0.4733 -0.4163 -0.5972 -0.7063 0.0998 -0.3300 -0.5221 -0.1152 0.1134 36 FE2 2px 0.0020 -0.0096 -0.0014 0.0156 -0.0023 -0.0009 0.0009 -0.0025 -0.0039 -0.0019 37 FE2 2px 0.0146 -0.0710 -0.0102 0.1154 -0.0168 -0.0070 0.0069 -0.0184 -0.0290 -0.0136 38 FE2 2px -0.0071 -0.0537 -0.0081 0.0699 -0.0195 -0.0104 -0.0024 -0.0092 -0.0183 -0.0381 39 FE2 2px 0.1866 1.2471 -0.0941 -1.2922 0.2557 0.1500 -0.0598 0.1505 0.2926 0.7133 40 FE2 2px 1.0260 0.1025 -0.3997 0.5379 -0.1120 0.7872 0.5461 -0.0490 -0.1168 -0.1588 41 FE2 2pz 0.0005 -0.0008 -0.0019 0.0037 0.0095 0.0063 -0.0093 0.0034 0.0046 -0.0030 42 FE2 2pz 0.0034 -0.0057 -0.0139 0.0272 0.0705 0.0466 -0.0685 0.0252 0.0337 -0.0219 43 FE2 2pz -0.0008 0.0319 0.0352 0.0557 0.0688 0.0262 -0.0217 0.0211 0.0042 -0.0125 44 FE2 2pz 0.0179 -0.4821 -0.3863 -0.8612 -1.2978 0.0241 -0.4815 -1.6224 0.2728 0.2342 45 FE2 2pz 0.2998 -1.3315 -1.7978 -1.7512 -1.9951 0.4759 -1.2260 -1.0576 -0.6850 0.5250 46 FE2 3d0 -0.0093 0.0224 0.0063 0.0203 0.0467 0.0169 -0.0058 -0.0453 -0.0174 0.0010 47 FE2 3d0 0.0253 0.0260 0.0212 0.0192 0.0113 0.0336 -0.0319 -0.0536 -0.0087 -0.0018 48 FE2 3d0 -0.1074 -1.0428 -0.4618 -0.9402 -1.2632 -0.4772 -0.2021 0.3044 1.2792 -0.1513 49 FE2 3d1+ -0.0167 0.0122 0.0166 -0.0407 0.0190 0.0030 -0.0110 -0.0059 -0.0442 0.0354 50 FE2 3d1+ 0.0028 -0.0324 -0.0167 0.0375 -0.0078 0.0003 -0.0082 -0.0089 -0.0575 0.0156 51 FE2 3d1+ 0.3736 0.1912 0.0967 0.1985 0.0631 -0.2845 0.0986 0.1916 1.4407 0.2727 52 FE2 3d2+ 0.0027 0.0197 0.0136 -0.0131 0.0047 -0.0303 -0.0063 0.0078 0.0867 -0.0244 53 FE2 3d2+ 0.0221 0.0098 -0.0042 0.0317 -0.0076 -0.0405 -0.0101 0.0085 0.0716 0.0307 54 FE2 3d2+ -0.1721 -0.3357 -0.2371 -0.0741 -0.0251 0.9487 0.2903 -0.2139 -2.0605 0.4705 55 FE2 4f0 0.0009 0.0005 0.0009 0.0010 -0.0003 -0.0002 0.0010 0.0009 -0.0010 0.0004 56 FE2 4f1+ -0.0002 0.0002 -0.0008 0.0014 -0.0010 0.0000 0.0001 -0.0003 -0.0001 -0.0038 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0012 -0.0009 0.0000 -0.0004 -0.0002 -0.0012 -0.0025 58 FE2 4f3+ 0.0000 0.0010 0.0007 0.0018 0.0017 0.0013 -0.0020 -0.0004 0.0010 -0.0005 59 H1 1s -0.0016 0.0001 -0.0005 -0.0317 -0.0875 -0.0204 0.0506 0.0370 -0.0049 -0.1586 60 H1 1s 0.1152 -0.0024 0.0666 -0.3526 -0.8323 -0.1310 0.6875 0.2050 -0.3046 -2.1907 61 H23 1s 0.0807 -0.0277 0.0286 -0.0428 -0.1001 -0.0740 0.0689 0.0633 -0.0317 0.1799 62 H23 1s 0.5394 -0.1311 0.3286 -0.3169 -0.8259 -0.9534 0.8792 0.2519 -0.1481 2.2650 63 O1 1s 0.0127 0.0013 0.0240 -0.0528 -0.0725 0.0016 0.0643 -0.0102 0.0138 -0.0221 64 O1 1s -0.0076 -0.0637 -0.1516 0.5244 0.3798 -0.0762 -0.6305 -0.0445 0.0021 0.1953 65 O1 2px 0.0644 0.0081 0.0421 -0.0370 0.0086 -0.0102 0.0000 -0.0134 0.0572 0.2259 66 O1 2px 0.0961 -0.0150 0.0414 -0.1101 0.0963 -0.0129 0.0035 0.0565 0.2201 0.7234 67 O1 2px -0.4281 -0.2070 -0.4031 0.5879 0.6437 0.1665 -1.1016 0.1100 0.7568 1.8229 68 O1 2pz -0.0442 -0.0156 0.0333 -0.0706 0.0933 -0.0812 0.0071 0.0347 -0.0191 -0.0012 69 O1 2pz -0.0822 -0.0162 0.1715 -0.1233 0.2050 -0.1870 0.0140 0.0911 -0.0510 0.0166 70 O1 2pz 0.8200 1.0191 -2.9685 -0.4110 -0.9670 1.2826 -0.3085 -0.1965 -1.7643 0.8297 71 O1 3d0 -0.0006 -0.0006 0.0009 -0.0017 0.0071 0.0132 -0.0089 -0.0019 -0.0071 0.0068 72 O1 3d1+ 0.0019 0.0071 -0.0143 -0.0048 0.0035 -0.0033 0.0000 -0.0015 0.0000 -0.0010 73 O1 3d2+ 0.0034 -0.0013 0.0004 -0.0026 -0.0082 0.0000 -0.0019 0.0073 -0.0043 -0.0152 74 O23 1s 0.0868 -0.0053 0.0590 -0.0155 -0.1072 -0.0903 0.0616 -0.0559 -0.0508 0.0421 75 O23 1s -0.3352 0.0585 -0.1486 -0.0469 0.6896 0.9122 -0.6147 0.2324 0.3056 -0.3335 76 O23 2px 0.0788 0.0010 0.0236 -0.0073 0.1069 0.0194 -0.0427 -0.0026 -0.1876 0.0689 77 O23 2px 0.2230 0.0248 0.1342 -0.0813 0.1993 0.1092 -0.0555 -0.0622 -0.4645 0.2092 78 O23 2px -1.6543 -0.6751 -0.5001 0.6597 -1.3378 -0.7731 0.6252 -0.5522 -1.4759 1.5570 79 O23 2py -0.0401 0.0219 -0.0232 0.0176 0.0659 -0.0016 0.0176 0.0593 0.1725 0.1913 80 O23 2py 0.0499 0.1198 0.1002 0.0530 0.1005 -0.0476 0.0788 0.0004 0.5112 0.6412 81 O23 2py 0.9057 0.4706 0.6631 -0.6639 -0.6838 -1.3667 1.5436 -0.4152 0.8844 1.3159 82 O23 2pz 0.0671 0.0155 -0.1205 0.0783 0.0640 0.0266 0.1385 0.0798 0.0100 -0.0221 83 O23 2pz 0.1666 0.1260 -0.1306 0.2260 0.0850 0.0741 0.2945 0.2086 -0.0012 -0.0569 84 O23 2pz -1.5791 -2.5022 -1.5260 -1.8588 -0.3455 0.0147 -1.7376 -0.0900 -1.3195 0.6060 85 O23 3d2- 0.0087 -0.0032 0.0026 -0.0111 -0.0097 0.0031 0.0017 0.0169 0.0141 0.0147 86 O23 3d1- 0.0035 0.0138 0.0098 0.0008 -0.0112 -0.0042 -0.0103 0.0033 -0.0001 -0.0021 87 O23 3d0 0.0000 0.0013 -0.0002 0.0105 0.0098 0.0065 -0.0207 -0.0050 0.0138 -0.0104 88 O23 3d1+ 0.0041 0.0012 0.0037 0.0079 -0.0082 0.0106 0.0035 0.0020 -0.0058 0.0019 89 O23 3d2+ -0.0003 0.0070 0.0036 -0.0096 0.0098 0.0080 0.0070 -0.0036 0.0165 -0.0101 90 N12 1s -0.0021 -0.0090 -0.0566 -0.0197 0.0327 -0.0544 -0.0089 -0.0249 -0.0197 0.0040 91 N12 2px 0.1190 -0.1933 0.1072 0.0482 0.0022 -0.0796 -0.0462 0.0282 0.0182 -0.0443 92 N12 2px 0.4778 -0.8829 0.4035 0.1538 -0.0805 -0.1968 -0.2161 0.4743 0.3127 -0.1745 93 N12 2py 0.0933 0.0609 0.0659 -0.0141 -0.0627 0.0612 -0.0509 0.0866 -0.0537 0.0438 94 N12 2py 0.1328 0.0590 0.1450 -0.2219 -0.5029 0.8519 -0.3392 1.0764 -0.4083 0.1534 95 N12 2pz -0.0972 0.0554 0.0100 0.0355 -0.1310 0.0445 -0.0203 -0.1645 0.0075 0.0764 96 N12 2pz -0.2151 0.1709 0.2353 0.0299 -0.8391 0.7466 -0.2623 -1.6660 0.5927 0.2422 97 N3 1s -0.0072 -0.0171 -0.0287 -0.0051 0.0059 0.0420 0.0414 -0.0073 0.0120 0.0019 98 N3 2px 0.1312 -0.0830 -0.0413 -0.0369 0.0740 -0.0399 0.0257 -0.0559 0.0124 -0.0117 99 N3 2px 0.4019 -0.3787 -0.0095 -0.1912 0.4759 0.0616 0.5075 -0.6403 0.3341 -0.1725 100 N3 2pz 0.0820 -0.0052 0.0716 -0.0443 -0.0034 -0.0181 -0.0514 -0.0916 0.0010 -0.0610 101 N3 2pz 0.2899 -0.0005 0.2886 -0.1321 -0.1296 -0.3134 -0.6085 -0.7112 -0.0355 -0.1699 102 N45 1s 0.0059 0.0061 0.0310 0.0655 0.0002 0.0031 0.0406 -0.0161 -0.0087 0.0130 103 N45 2px 0.1170 0.0531 -0.1336 0.0220 -0.0530 -0.0312 -0.0392 0.0347 0.1064 -0.0540 104 N45 2px 0.5134 0.4081 -0.5630 0.1871 -0.2116 -0.4084 -0.2903 0.3959 1.3205 -0.4230 105 N45 2py 0.0352 -0.1031 -0.0332 -0.1315 0.0121 0.0375 -0.0396 0.0369 0.0137 0.0229 106 N45 2py -0.1056 -0.4464 -0.0975 -0.8950 0.2390 0.3964 -0.3088 0.4173 -0.4376 0.0716 107 N45 2pz 0.0260 -0.0063 -0.0504 -0.0073 -0.0330 0.0411 -0.0281 0.0355 -0.0342 -0.0369 108 N45 2pz 0.1049 -0.6978 -0.6780 -0.2468 -0.7857 0.1642 -0.1363 0.0907 -0.1206 -0.0701 109 N6 1s -0.0250 0.0356 0.0294 -0.0301 0.0086 -0.0199 -0.0030 -0.0037 0.0025 -0.0103 110 N6 2px 0.0104 0.0689 0.0386 0.0088 0.0194 0.0033 0.0238 -0.0119 -0.0436 0.0250 111 N6 2px -0.0133 0.5271 0.2069 -0.3351 0.0915 0.0552 0.1248 -0.2658 -0.4482 0.0474 112 N6 2pz -0.1106 -0.0396 -0.0111 -0.0152 -0.0309 -0.0328 -0.0356 0.0286 0.0392 0.0620 113 N6 2pz -0.5101 -0.1703 -0.1032 -0.5717 -0.3209 -0.3514 -0.2729 0.1580 0.6626 0.1405 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2655 0.2832 0.3198 0.3481 0.3735 0.3914 0.6513 0.7207 0.7915 0.8063 1 FE1 1s -0.0038 0.0028 0.0163 -0.0166 0.0940 0.0256 0.0307 -0.0047 0.0045 -0.0059 2 FE1 1s -0.0014 0.0009 0.0335 -0.0291 0.1708 0.0458 0.0919 -0.0137 -0.0077 -0.0033 3 FE1 1s -0.0398 0.0299 0.0546 -0.0775 0.4133 0.1155 -0.0074 -0.0006 0.0955 -0.0582 4 FE1 1s 0.5442 -0.3445 -0.0824 0.4914 -2.7005 -1.4905 0.3685 -0.0113 -0.9836 -0.5405 5 FE1 1s -2.8082 3.0034 1.2465 1.9420 -2.4488 12.9270 1.8194 -0.3639 3.2899 3.1818 6 FE1 1s -0.1013 0.1842 -0.2746 0.1893 -0.2491 0.7920 -0.0767 -0.0394 0.0448 0.0071 7 FE1 2px 0.0009 -0.0019 0.0002 -0.0176 -0.0033 0.0043 0.0023 0.0038 -0.0148 0.0045 8 FE1 2px 0.0066 -0.0137 0.0011 -0.1288 -0.0239 0.0317 0.0171 0.0286 -0.1108 0.0335 9 FE1 2px 0.0313 -0.0072 0.0030 -0.1362 -0.0295 0.0243 -0.0086 -0.0168 0.0664 -0.0240 10 FE1 2px -0.9103 -0.6378 -0.0972 2.2136 0.5007 -0.4089 0.0929 0.3594 -0.2456 0.0991 11 FE1 2px 0.0361 0.5117 -0.0650 1.0382 0.1902 -0.5601 -0.1297 -0.3336 0.4404 -0.1258 12 FE1 2pz -0.0021 0.0010 -0.0022 0.0034 -0.0161 0.0070 0.0128 -0.0019 -0.0093 -0.0060 13 FE1 2pz -0.0154 0.0074 -0.0160 0.0246 -0.1178 0.0514 0.0955 -0.0142 -0.0696 -0.0451 14 FE1 2pz -0.0137 0.0076 -0.0345 0.0399 -0.1732 0.0102 -0.0640 0.0110 0.0253 0.0834 15 FE1 2pz 0.0640 -0.0600 1.3824 -0.7809 3.3305 -0.0237 0.4720 -0.0898 0.5177 -0.0834 16 FE1 2pz 0.5334 -0.6873 0.0354 -0.5520 0.6431 -3.0634 -0.4908 0.1535 -0.4958 -0.6862 17 FE1 3d0 -0.0088 0.0216 -0.0608 0.0273 -0.0509 0.0699 -0.1417 0.0228 0.0498 0.3196 18 FE1 3d0 -0.0016 0.0206 -0.0863 -0.0003 0.0273 0.0256 0.1907 -0.0311 -0.0659 -0.4742 19 FE1 3d0 0.4983 -0.8383 -0.6648 -0.0817 -1.3742 -2.8059 -1.2155 0.2782 -1.1251 0.0800 20 FE1 3d1+ 0.0806 0.0153 0.0055 0.0119 -0.0037 0.0050 -0.0113 -0.0283 0.1496 -0.0842 21 FE1 3d1+ 0.0869 0.0011 0.0010 0.0545 0.0180 -0.0204 0.0579 0.0952 -0.4759 0.2040 22 FE1 3d1+ -1.7209 0.7303 -0.0877 -2.3229 -0.3993 -0.1025 -0.1565 -0.5020 0.7723 -0.2616 23 FE1 3d2+ 0.0730 -0.0679 -0.0035 -0.0043 -0.0095 0.0013 0.0040 0.0516 -0.0303 -0.0091 24 FE1 3d2+ 0.1075 -0.0776 0.0051 -0.0020 -0.0044 0.0379 -0.0307 -0.1067 0.1933 -0.0144 25 FE1 3d2+ -2.3245 1.8727 -0.0330 0.5197 0.2652 -0.5830 0.0241 -0.2973 -0.1817 -0.0557 26 FE1 4f0 0.0004 -0.0005 -0.0029 -0.0007 0.0018 -0.0013 -0.0036 0.0006 0.0003 0.0044 27 FE1 4f1+ -0.0004 0.0002 -0.0003 -0.0032 -0.0007 -0.0006 -0.0004 0.0006 0.0016 -0.0014 28 FE1 4f2+ -0.0002 0.0014 0.0001 0.0037 0.0011 -0.0006 0.0003 0.0006 -0.0009 0.0000 29 FE1 4f3+ 0.0011 -0.0006 0.0004 -0.0005 0.0032 -0.0004 0.0004 -0.0001 -0.0001 -0.0012 30 FE2 1s 0.0067 0.0032 -0.0992 0.0000 -0.0054 -0.0198 0.0109 0.0003 -0.0061 0.0010 31 FE2 1s 0.0126 0.0093 -0.2054 -0.0020 -0.0102 -0.0531 0.0735 -0.0029 0.0108 0.0400 32 FE2 1s 0.0283 -0.0014 -0.3558 0.0088 -0.0260 -0.0239 -0.1838 0.0176 -0.1326 -0.1603 33 FE2 1s -0.1580 0.2446 2.6626 0.1109 -0.0089 0.8261 1.8171 -0.2601 1.0067 0.4221 34 FE2 1s 2.5435 -2.9926 -1.1232 -2.0252 2.3556 -12.8462 -2.2036 0.4408 -3.3542 -3.1535 35 FE2 1s 0.1226 -0.1778 0.0553 -0.2048 0.4745 -0.7848 -0.1341 0.0520 -0.0266 -0.0163 36 FE2 2px -0.0091 -0.0114 -0.0006 0.0128 0.0034 -0.0016 -0.0012 -0.0185 -0.0048 0.0013 37 FE2 2px -0.0674 -0.0846 -0.0043 0.0954 0.0252 -0.0119 -0.0091 -0.1398 -0.0365 0.0099 38 FE2 2px -0.0519 -0.0469 0.0003 0.0729 0.0152 -0.0087 0.0080 0.0899 0.0229 -0.0073 39 FE2 2px 0.7861 0.3394 0.0158 -1.9933 -0.4659 0.4185 -0.0887 -0.4160 0.2001 -0.0503 40 FE2 2px 0.7069 0.8168 0.0498 -0.6964 -0.1512 -0.0329 0.0751 0.6793 -0.0665 0.0725 41 FE2 2pz -0.0004 0.0024 -0.0111 0.0026 -0.0008 0.0153 -0.0232 0.0020 -0.0076 -0.0022 42 FE2 2pz -0.0032 0.0178 -0.0826 0.0195 -0.0061 0.1144 -0.1752 0.0153 -0.0578 -0.0170 43 FE2 2pz 0.0062 0.0120 -0.1498 0.0135 -0.0347 0.0214 0.0805 -0.0087 0.0122 -0.0290 44 FE2 2pz -0.0803 -0.1078 3.0897 -0.4713 1.4686 -0.6844 0.4979 -0.0782 0.4441 -0.0651 45 FE2 2pz 0.6137 -0.7233 -0.1795 -0.5504 0.9230 -3.0886 -0.0380 0.0691 -0.2907 -0.1431 46 FE2 3d0 0.0179 -0.0175 0.0667 -0.0238 0.1014 -0.1107 -0.1220 0.0289 0.0915 0.3689 47 FE2 3d0 0.0140 -0.0033 -0.0745 0.0015 0.0094 0.0584 0.2294 -0.0562 -0.1984 -0.7984 48 FE2 3d0 -0.8259 0.7019 1.9834 0.0615 0.2065 2.9954 0.4782 -0.1014 1.4100 1.8406 49 FE2 3d1+ 0.0185 -0.0444 0.0035 -0.0140 -0.0013 0.0349 -0.0164 -0.1678 -0.0757 0.1194 50 FE2 3d1+ -0.0193 -0.0419 0.0051 0.0438 0.0047 0.0243 0.0550 0.5850 0.2250 -0.2669 51 FE2 3d1+ -0.4766 1.5934 -0.1683 -1.8373 -0.2943 -0.7237 -0.1604 -1.0036 -0.0836 0.2101 52 FE2 3d2+ -0.0401 -0.0163 -0.0170 -0.0104 -0.0026 -0.0677 -0.0071 -0.0507 0.0733 -0.1598 53 FE2 3d2+ -0.0481 -0.0017 0.0010 0.0059 0.0051 0.0561 0.0261 0.2555 -0.1147 0.3357 54 FE2 3d2+ 1.7539 0.3820 0.2959 -0.0391 -0.0876 0.9023 0.0392 -0.1098 -0.1379 -0.2925 55 FE2 4f0 0.0004 -0.0001 0.0001 0.0004 -0.0043 -0.0024 0.0009 -0.0003 -0.0027 -0.0045 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0025 0.0003 -0.0010 0.0001 0.0020 0.0010 -0.0008 57 FE2 4f2+ -0.0022 -0.0028 -0.0001 0.0019 0.0004 0.0000 0.0001 0.0015 -0.0002 0.0004 58 FE2 4f3+ -0.0002 0.0004 -0.0028 0.0001 -0.0002 0.0009 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0409 0.0221 -0.0313 -0.0122 0.0026 -0.0162 0.0866 0.0654 0.1071 -0.1473 60 H1 1s 0.5979 0.7670 -0.9649 -0.0419 0.9605 0.0216 -0.3516 -0.0321 -0.0883 0.2759 61 H23 1s -0.0470 -0.0304 -0.0623 -0.0093 0.0277 0.0682 0.1747 -0.1068 -0.1680 -0.0999 62 H23 1s -0.5192 -0.7118 -2.1288 -0.4867 1.9655 0.6566 -0.7115 0.1635 0.1900 0.1581 63 O1 1s 0.0338 0.0616 0.0172 0.0362 -0.0256 -0.0279 -0.0172 0.0140 0.0102 0.0049 64 O1 1s -0.4065 -0.9572 0.0414 -0.3647 -0.0660 0.1735 -0.0233 0.1414 0.1729 -0.1647 65 O1 2px -0.0371 -0.0639 0.1539 0.0190 -0.1791 -0.0455 0.0802 0.0365 0.0412 -0.0625 66 O1 2px -0.0873 -0.0932 0.4670 0.1366 -0.4759 -0.0777 0.0190 0.0683 0.0849 0.0650 67 O1 2px -0.9057 -2.0177 0.9540 -0.3589 -1.0594 0.2867 0.2692 -0.0014 0.0270 0.0958 68 O1 2pz 0.0841 0.0276 0.1137 -0.1674 0.0617 0.0258 0.0122 0.0514 -0.0265 0.0275 69 O1 2pz 0.2279 0.0796 0.2468 -0.5282 0.1208 -0.0043 0.0594 0.0334 0.0701 0.0165 70 O1 2pz 2.4784 -1.3450 -0.8394 -0.6974 -0.3353 -2.4433 -0.7448 0.6417 -1.5586 -1.0642 71 O1 3d0 -0.0034 0.0077 0.0016 0.0027 0.0062 0.0045 -0.0241 0.0013 0.0034 0.0498 72 O1 3d1+ -0.0003 0.0022 0.0110 -0.0103 0.0134 -0.0033 0.0100 0.0221 -0.0019 0.0065 73 O1 3d2+ -0.0020 -0.0060 0.0041 -0.0047 -0.0101 -0.0003 0.0240 0.0144 0.0227 -0.0467 74 O23 1s -0.0397 -0.0678 0.0189 -0.0187 -0.0648 -0.0263 -0.0357 -0.0045 -0.0119 0.0240 75 O23 1s 0.4607 0.9833 0.2090 0.3594 0.0844 -0.1719 -0.0214 -0.1346 -0.2450 -0.1633 76 O23 2px -0.1048 -0.0304 -0.1627 -0.0584 0.1785 0.0883 -0.0707 -0.0829 -0.1566 0.1398 77 O23 2px -0.2249 0.0462 -0.4833 -0.1108 0.5098 0.1805 -0.0234 0.1423 0.2541 -0.2277 78 O23 2px -1.2113 -0.7958 -0.9064 -0.5122 0.9594 1.1116 -0.2260 -0.3141 -0.3806 -0.2548 79 O23 2py 0.0487 -0.0271 -0.2894 -0.0407 0.3039 0.0686 -0.1534 0.1227 0.1705 -0.0584 80 O23 2py 0.1481 -0.0629 -0.8796 -0.0732 0.8901 0.1771 -0.0427 -0.0088 -0.0799 -0.0915 81 O23 2py -0.2960 -1.7840 -2.0121 -0.6475 1.6114 0.3287 -0.4745 0.2429 0.2397 -0.1232 82 O23 2pz -0.0881 -0.0543 0.2210 0.1102 0.2248 -0.0185 0.0156 -0.0511 0.0391 -0.0061 83 O23 2pz -0.2405 -0.1588 0.4908 0.3644 0.5511 -0.1685 0.1131 -0.0326 0.1590 0.0448 84 O23 2pz -0.2105 -1.0840 -2.3312 -0.2230 -0.0316 -7.7548 -1.7482 -0.2475 -2.4462 -2.2251 85 O23 3d2- 0.0082 0.0116 0.0064 0.0102 -0.0118 -0.0057 0.0402 -0.0126 -0.0209 -0.0594 86 O23 3d1- -0.0092 0.0112 -0.0175 -0.0073 -0.0278 0.0095 -0.0072 0.0361 -0.0321 -0.0029 87 O23 3d0 0.0067 -0.0066 -0.0008 -0.0027 0.0086 -0.0084 -0.0480 0.0111 0.0222 0.0611 88 O23 3d1+ 0.0128 -0.0081 -0.0072 0.0148 -0.0133 0.0182 -0.0092 -0.0147 -0.0040 0.0113 89 O23 3d2+ 0.0126 0.0127 -0.0061 0.0067 0.0081 -0.0156 -0.0242 0.0286 0.0504 -0.0130 90 N12 1s 0.0101 0.0220 -0.0045 0.0491 -0.0090 -0.0148 0.0555 0.0141 -0.1055 0.0107 91 N12 2px 0.0855 -0.0558 -0.0195 0.0595 -0.0569 -0.0709 -0.2169 0.0227 0.1582 0.0400 92 N12 2px 1.2430 -1.1020 0.0958 -0.0825 0.1519 -0.2515 0.1903 0.2775 -0.7774 0.1085 93 N12 2py -0.0476 0.0496 -0.0382 0.0446 -0.1205 -0.1387 -0.4442 -0.0650 0.5999 -0.0459 94 N12 2py -1.0780 0.2675 0.1001 -0.3013 0.3523 -0.9761 0.1965 0.0706 -0.8643 -0.0331 95 N12 2pz 0.0720 0.0285 -0.0264 0.0874 -0.0654 -0.0336 -0.2292 -0.0787 0.3747 -0.0727 96 N12 2pz 0.4155 -0.1952 -0.0018 0.3980 0.4811 0.6998 0.7868 0.0931 -0.6308 -0.0565 97 N3 1s -0.0060 -0.0266 -0.0044 -0.0433 -0.0229 0.0056 0.0067 -0.0252 0.0598 -0.0242 98 N3 2px -0.0281 0.0346 0.0203 0.0145 0.0603 0.0655 0.1285 -0.0901 0.1515 -0.0964 99 N3 2px -0.6790 0.1966 -0.1069 0.0567 -0.0874 0.3819 0.1167 0.1338 -0.2423 0.2029 100 N3 2pz -0.0588 -0.0226 -0.0383 -0.0719 -0.0630 -0.0818 -0.0969 0.1728 -0.3192 0.1296 101 N3 2pz -0.3592 0.5232 -0.0043 -0.2991 0.2089 0.2201 0.3109 -0.3981 0.6189 -0.3368 102 N45 1s 0.0138 0.0430 0.0200 -0.0297 -0.0048 -0.0203 0.0719 -0.0927 0.0220 0.0417 103 N45 2px -0.0372 0.0250 0.0972 -0.0443 0.0020 0.1286 -0.3132 0.0394 -0.1230 -0.0871 104 N45 2px -0.8132 -0.0177 -0.2263 -0.1714 -0.1930 0.1966 0.3137 -0.7313 0.2616 0.5273 105 N45 2py 0.0183 0.0478 0.1861 0.0215 0.0288 0.2610 -0.5073 0.5251 -0.1231 -0.2658 106 N45 2py 0.4799 -0.0916 -0.0673 0.2640 -0.3037 1.4162 0.6610 -0.5890 0.5117 0.6634 107 N45 2pz -0.0009 -0.0800 -0.1087 0.0073 -0.0214 -0.0222 0.2773 -0.3422 0.1260 0.1924 108 N45 2pz 0.0253 -0.0018 0.6172 0.3295 0.0222 0.9818 -0.6166 0.7009 -0.0605 -0.0481 109 N6 1s -0.0179 -0.0391 0.0088 0.0266 0.0041 0.0020 0.0473 0.0809 0.0367 0.0157 110 N6 2px 0.0499 0.0207 -0.0972 -0.0249 -0.0240 -0.0786 0.3630 0.3983 0.2339 0.1042 111 N6 2px 0.3424 -0.4685 0.1236 -0.0632 0.1353 -0.3702 -0.4634 -0.7319 -0.4466 -0.4167 112 N6 2pz -0.0047 0.0895 -0.0539 -0.0324 -0.0136 -0.0320 0.1732 0.3015 0.1006 0.0999 113 N6 2pz -0.3843 0.2668 0.2228 -0.3547 -0.0693 0.2093 -0.4274 -0.6411 -0.1357 0.0297 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8446 0.9028 1.0022 1.1236 1.1533 1.1818 1.2098 1.2213 1.2449 1.2702 1 FE1 1s 0.0007 0.0020 -0.0018 -0.0021 0.0129 -0.0043 0.0035 -0.0381 0.0060 0.0043 2 FE1 1s -0.0575 -0.0211 -0.0109 -0.0063 0.0322 -0.0084 0.0109 -0.0941 0.0130 0.0146 3 FE1 1s 0.2644 0.1219 0.0248 -0.0021 0.0415 -0.0171 -0.0015 -0.1016 0.0240 -0.0072 4 FE1 1s -1.4332 -1.0296 -0.1580 0.1056 -0.9446 -0.0484 -0.0306 0.9927 -0.1061 0.0639 5 FE1 1s 3.3304 3.4755 0.4220 0.0992 -0.8310 0.0630 -0.4792 1.4634 -0.0836 -0.2690 6 FE1 1s -0.1164 -0.0384 0.0080 -0.0475 0.1409 -0.1412 0.0638 -0.2014 -0.0158 -0.0235 7 FE1 2px 0.0007 0.0115 0.0016 0.0022 0.0016 -0.0012 0.0052 0.0005 0.0012 0.0039 8 FE1 2px 0.0056 0.0865 0.0120 0.0165 0.0124 -0.0087 0.0393 0.0037 0.0095 0.0294 9 FE1 2px -0.0151 -0.0393 -0.0018 -0.0096 -0.0032 -0.0075 -0.0260 0.0021 -0.0024 -0.0246 10 FE1 2px 0.1408 -0.1353 -0.2256 0.2273 -0.0742 0.2435 -0.1246 -0.1372 0.1147 -0.1062 11 FE1 2px 0.0149 -0.4234 0.1317 -0.1018 0.0630 -0.2017 0.1547 0.1857 -0.2324 0.1872 12 FE1 2pz -0.0155 -0.0098 -0.0021 0.0000 -0.0004 0.0042 0.0006 0.0035 -0.0022 0.0015 13 FE1 2pz -0.1160 -0.0735 -0.0158 -0.0001 -0.0030 0.0318 0.0047 0.0263 -0.0167 0.0116 14 FE1 2pz -0.0081 0.0238 0.0060 0.0020 -0.0129 -0.0077 -0.0083 0.0473 0.0006 -0.0125 15 FE1 2pz 0.8046 0.4224 0.0785 -0.0975 0.7086 -0.2023 0.1255 -1.3607 0.2090 0.0246 16 FE1 2pz 0.1591 -0.2600 -0.0333 0.0447 0.0590 0.1872 0.0175 -0.1955 -0.0385 0.0536 17 FE1 3d0 -0.2293 0.0144 0.0015 0.0095 -0.0098 -0.0886 0.0362 -0.3191 0.0342 0.0278 18 FE1 3d0 0.3714 -0.0174 -0.0032 -0.0053 -0.0764 0.1844 -0.0887 0.7959 -0.0897 -0.0637 19 FE1 3d0 -1.6078 -0.8385 -0.1458 0.0603 0.1555 0.3343 0.0863 -0.3510 -0.1345 0.1217 20 FE1 3d1+ -0.0673 0.0568 -0.3075 0.0043 -0.0884 0.2834 -0.0220 -0.0888 -0.1295 -0.0005 21 FE1 3d1+ 0.1407 -0.0093 0.6321 -0.0366 0.1943 -0.6312 0.0126 0.1838 0.2873 -0.0471 22 FE1 3d1+ -0.2352 -0.3157 -0.7737 -0.2460 0.0013 -0.0356 0.2360 0.1211 0.0023 -0.3915 23 FE1 3d2+ -0.0247 0.1348 -0.4225 -0.2274 0.0457 -0.2178 0.0121 0.0701 0.1206 -0.1272 24 FE1 3d2+ 0.0449 -0.3378 0.8888 0.5098 -0.0981 0.4840 -0.0128 -0.1425 -0.2977 0.3635 25 FE1 3d2+ -0.1838 0.3047 -1.1833 -0.5410 0.0123 -0.2693 0.1198 0.1024 0.4002 -0.9120 26 FE1 4f0 -0.0040 -0.0012 -0.0003 0.0003 -0.0021 0.0010 -0.0004 0.0062 -0.0010 -0.0003 27 FE1 4f1+ -0.0012 0.0011 -0.0006 0.0012 0.0008 -0.0015 0.0003 0.0004 -0.0007 0.0003 28 FE1 4f2+ -0.0001 0.0015 -0.0018 0.0014 -0.0005 0.0023 0.0018 -0.0005 -0.0008 0.0017 29 FE1 4f3+ 0.0002 -0.0004 0.0002 -0.0001 0.0001 -0.0013 0.0004 -0.0027 0.0007 0.0002 30 FE2 1s -0.0160 -0.0127 -0.0038 0.0011 -0.0062 0.0126 -0.0041 0.0508 -0.0063 -0.0027 31 FE2 1s -0.0343 -0.0209 -0.0096 0.0027 -0.0157 0.0364 -0.0144 0.1485 -0.0107 -0.0093 32 FE2 1s -0.0699 -0.0835 -0.0101 0.0010 -0.0082 0.0178 0.0076 0.0468 -0.0421 0.0031 33 FE2 1s 1.0664 0.6714 0.1261 0.0249 -0.5265 -0.6050 0.0182 -0.6197 0.3038 0.0055 34 FE2 1s -3.1650 -3.3019 -0.4271 -0.0078 0.3832 -0.1600 0.5392 -1.7089 -0.0625 0.2815 35 FE2 1s 0.1126 0.0216 -0.0020 0.0131 0.0709 0.1914 -0.0856 0.2576 0.0620 0.0073 36 FE2 2px 0.0003 0.0064 -0.0050 0.0033 0.0007 0.0013 0.0064 0.0014 -0.0025 0.0056 37 FE2 2px 0.0023 0.0487 -0.0382 0.0255 0.0051 0.0099 0.0490 0.0105 -0.0190 0.0432 38 FE2 2px -0.0012 -0.0341 0.0150 -0.0399 -0.0110 0.0030 -0.0415 -0.0133 0.0268 -0.0310 39 FE2 2px -0.0797 0.0496 0.1592 0.4984 0.0528 0.0090 -0.0318 -0.0347 0.1163 -0.1006 40 FE2 2px 0.1229 -0.2369 0.1313 -0.3198 -0.0238 -0.0226 -0.1791 0.0037 -0.4773 0.0263 41 FE2 2pz -0.0097 -0.0042 -0.0005 0.0004 -0.0029 0.0000 -0.0002 0.0016 -0.0001 0.0000 42 FE2 2pz -0.0738 -0.0317 -0.0035 0.0030 -0.0228 -0.0001 -0.0013 0.0119 -0.0004 -0.0003 43 FE2 2pz 0.0456 0.0037 -0.0001 -0.0005 -0.0040 0.0145 -0.0040 0.0656 -0.0155 -0.0029 44 FE2 2pz 0.6732 0.3493 0.0693 -0.0122 -0.0087 -0.5480 0.1413 -1.3666 0.2670 0.0183 45 FE2 2pz -0.4459 -0.4441 -0.0566 0.0055 0.1057 0.1117 -0.0496 0.0917 0.2001 0.0554 46 FE2 3d0 -0.1590 0.0193 -0.0073 0.0228 -0.1366 0.0244 -0.0153 0.2069 -0.0434 -0.0097 47 FE2 3d0 0.3381 -0.0616 0.0138 -0.0506 0.3039 -0.1135 0.0569 -0.6375 0.1214 0.0347 48 FE2 3d0 0.8914 1.2586 0.1559 0.0019 0.0207 -0.0927 -0.0005 -0.2109 -0.1160 -0.1035 49 FE2 3d1+ 0.1390 -0.2082 0.0202 -0.3600 -0.1192 0.1680 -0.0099 -0.0730 0.1004 -0.1035 50 FE2 3d1+ -0.2995 0.4288 -0.0171 0.8786 0.2852 -0.3991 0.0108 0.1785 -0.2798 0.2602 51 FE2 3d1+ 0.2506 -0.7308 -0.3161 -0.2662 -0.0711 0.0915 0.5721 0.0715 0.3026 -0.4590 52 FE2 3d2+ -0.2222 0.3190 0.2229 -0.2215 -0.0612 0.0560 -0.1031 -0.0461 0.0544 -0.0339 53 FE2 3d2+ 0.5038 -0.8051 -0.5146 0.5289 0.1531 -0.1417 0.2574 0.1221 -0.1828 0.0941 54 FE2 3d2+ -0.5049 1.4703 0.5179 -0.0911 -0.0717 0.0632 -0.8340 -0.2594 -0.0481 0.0124 55 FE2 4f0 0.0002 -0.0019 -0.0005 0.0004 -0.0016 0.0017 -0.0002 0.0077 -0.0010 -0.0005 56 FE2 4f1+ -0.0005 -0.0005 -0.0019 -0.0027 -0.0012 0.0022 0.0008 -0.0008 -0.0018 -0.0024 57 FE2 4f2+ 0.0005 -0.0019 0.0011 -0.0032 -0.0003 -0.0011 -0.0029 -0.0004 -0.0002 -0.0016 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0001 -0.0012 0.0008 -0.0002 0.0044 0.0000 0.0002 59 H1 1s -0.0006 -0.1152 -0.0933 0.5110 -0.7551 0.0162 -0.2233 -0.2343 0.5896 -0.4463 60 H1 1s 0.0947 -0.0826 0.3197 -1.2884 1.3968 -0.1703 0.4571 0.5084 -1.2884 1.0343 61 H23 1s 0.1195 0.1090 0.0644 -0.2628 -1.2000 -0.7607 0.2891 0.2514 -0.6075 0.5133 62 H23 1s -0.1978 0.1935 -0.2789 0.8608 2.1394 1.6306 -0.5335 -0.6598 1.1604 -1.1192 63 O1 1s -0.0089 -0.0142 -0.0245 0.1456 -0.0020 0.0408 0.0009 -0.0239 0.0099 -0.0022 64 O1 1s 0.0596 -0.1094 0.0012 0.1000 -0.2191 -0.0267 -0.0383 -0.0711 0.2418 -0.0755 65 O1 2px -0.0350 0.0153 -0.0511 -0.0312 0.2628 0.0457 0.0168 0.0642 -0.2866 0.1258 66 O1 2px -0.0467 -0.0092 -0.0619 0.4356 -0.1881 0.0875 0.0460 -0.0726 0.1326 -0.0110 67 O1 2px -0.0910 0.0761 -0.2144 1.1117 -0.7967 0.2779 -0.1971 -0.4401 0.8894 -0.6067 68 O1 2pz 0.0191 -0.0061 -0.0877 0.0602 0.0298 -0.0819 0.0423 0.1450 0.0140 0.0690 69 O1 2pz 0.1344 0.1120 0.0442 0.1341 0.1477 -0.2404 -0.0092 -0.1622 0.0123 -0.1046 70 O1 2pz -1.5213 -0.6990 0.4827 0.1176 0.0623 0.1984 -0.2076 -0.5383 -0.0959 0.6562 71 O1 3d0 -0.0018 -0.0199 0.0222 -0.0070 0.0421 -0.0040 0.0190 0.0088 -0.0661 0.0549 72 O1 3d1+ 0.0203 0.0134 -0.0104 0.0408 0.0401 -0.0862 0.0168 -0.0044 0.0182 0.0014 73 O1 3d2+ 0.0036 -0.0145 -0.0244 0.0917 -0.1010 0.0086 -0.0416 -0.0313 0.0674 -0.0598 74 O23 1s -0.0160 -0.0001 0.0248 -0.1422 -0.0111 -0.0662 -0.0002 0.0205 0.0023 -0.0021 75 O23 1s 0.2174 0.1399 0.0012 -0.0171 -0.3558 -0.1957 0.0715 0.0214 -0.2801 0.0924 76 O23 2px 0.1164 -0.0729 0.1408 0.0773 -0.1761 -0.1860 -0.0293 0.0294 -0.0518 0.0166 77 O23 2px -0.0715 0.0296 -0.1898 0.0677 0.1375 0.2164 -0.0064 -0.0377 -0.0889 0.0654 78 O23 2px -0.3587 1.4754 -0.6032 0.4100 0.5358 0.6268 -0.3776 -0.3906 0.9623 -1.0788 79 O23 2py -0.1093 0.1189 -0.1405 0.0182 -0.3538 -0.1874 0.0450 0.0329 -0.2499 0.1416 80 O23 2py 0.1876 -0.0434 0.0324 0.3970 0.2842 0.3144 0.0756 -0.0575 0.0619 -0.0243 81 O23 2py 0.2953 -0.7973 0.1218 0.7363 1.0882 0.8163 -0.1153 -0.1582 0.5403 -0.1612 82 O23 2pz -0.0334 0.0085 0.0779 -0.0598 -0.0807 0.1385 -0.0631 0.1481 -0.1171 -0.0526 83 O23 2pz 0.3112 0.1579 0.0097 -0.1323 0.0091 0.1518 0.0151 -0.5235 0.2352 0.0940 84 O23 2pz -2.9677 -3.2963 -1.0095 -0.1818 0.3230 -0.2694 0.7714 -0.4654 -0.1835 -0.3798 85 O23 3d2- 0.0129 0.0422 -0.0151 -0.0510 -0.1407 -0.0962 0.0360 0.0404 -0.0730 0.0586 86 O23 3d1- -0.0336 0.0070 0.0302 0.0492 0.0155 -0.0452 0.0001 0.0794 -0.0051 0.0096 87 O23 3d0 -0.0505 0.0309 -0.0189 -0.0010 0.0524 0.0362 -0.0180 -0.0402 0.0620 -0.0543 88 O23 3d1+ 0.0057 -0.0295 -0.0833 0.0010 0.0059 -0.0243 0.0108 0.0499 0.0025 -0.0092 89 O23 3d2+ -0.0647 0.0587 -0.0667 0.0280 0.0851 0.0467 -0.0375 -0.0181 0.0181 -0.0366 90 N12 1s -0.0700 -0.0055 -0.0107 0.0012 -0.0030 0.0111 -0.0007 -0.0002 0.0039 -0.0088 91 N12 2px 0.2877 0.0717 0.1802 0.0385 0.1030 -0.2832 -0.2554 -0.0524 0.0192 -0.2066 92 N12 2px -0.3654 -0.1303 0.2169 0.0671 0.0891 0.1126 0.1448 -0.1054 -0.0649 0.3575 93 N12 2py 0.4560 0.0760 -0.0763 -0.1114 0.0346 -0.0801 0.2624 -0.1425 -0.0016 0.2294 94 N12 2py -0.8295 -0.2928 -0.4167 -0.0934 0.1592 0.0022 -0.0634 -0.1350 0.2238 -0.4482 95 N12 2pz 0.2623 0.0250 0.1140 0.0063 -0.0748 -0.0603 -0.1391 0.3194 0.0483 -0.0954 96 N12 2pz -0.4129 -0.0628 0.0305 0.0149 -0.0295 -0.1263 0.0338 -0.1662 0.0845 0.0667 97 N3 1s -0.0457 -0.0616 0.0025 -0.0048 0.0063 -0.0181 0.0040 0.0129 -0.0022 0.0065 98 N3 2px -0.1953 -0.2296 -0.1007 0.0021 -0.0985 0.2335 0.0827 0.0529 -0.2048 0.2377 99 N3 2px 0.3914 0.3790 -0.1042 -0.0793 -0.0114 -0.2950 -0.0595 0.1399 0.3005 -0.3413 100 N3 2pz 0.3087 0.3714 -0.0633 0.1072 -0.1522 0.4016 0.0063 -0.1053 -0.1629 0.1118 101 N3 2pz -0.4946 -0.6647 -0.0958 -0.1664 0.0949 -0.4379 0.1073 0.2058 0.0673 -0.1121 102 N45 1s 0.0230 0.0497 -0.0059 0.0172 0.0068 -0.0020 0.0017 -0.0013 0.0184 0.0015 103 N45 2px -0.0289 -0.1815 -0.0167 -0.0622 0.0012 -0.0396 -0.7432 0.1148 -0.6910 -0.5835 104 N45 2px 0.3202 0.0075 -0.0690 -0.0711 0.0006 0.1297 0.8005 0.0855 0.7189 0.4900 105 N45 2py -0.1646 -0.1399 0.1628 -0.1994 -0.1009 0.2879 0.5504 0.4086 0.3312 -0.1139 106 N45 2py 0.2220 0.9728 0.1618 0.1264 0.0663 -0.0279 -0.7003 -0.2005 -0.1589 0.0653 107 N45 2pz 0.0620 0.2540 0.0209 0.2138 0.0793 0.2224 0.2396 0.6820 0.0727 -0.4347 108 N45 2pz -0.1460 -0.0285 0.0617 -0.1087 0.0314 -0.2283 -0.2133 -0.6964 -0.3618 0.4623 109 N6 1s 0.0166 -0.0108 0.0105 -0.0168 -0.0010 0.0018 -0.0086 -0.0006 -0.0090 -0.0007 110 N6 2px 0.0839 -0.0258 0.1618 -0.2165 -0.0466 0.0249 0.2613 -0.1753 -0.2325 -0.3779 111 N6 2px -0.2908 0.0475 0.0000 0.0855 -0.0481 0.0308 -0.2162 -0.0578 0.3707 0.3415 112 N6 2pz 0.0724 -0.0618 -0.0099 -0.1993 -0.0209 0.1090 -0.5287 0.2015 0.2920 0.4238 113 N6 2pz -0.0733 -0.0009 -0.0662 0.0881 0.0188 -0.0565 0.5501 -0.2595 -0.1311 -0.5028 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2791 1.2977 1.3235 1.3292 1.3826 1.4195 1.4447 1.4602 1.6365 2.1467 1 FE1 1s -0.0411 0.0075 0.0059 -0.0034 -0.0069 -0.0009 -0.0037 -0.0021 0.0230 0.0404 2 FE1 1s -0.1022 0.0156 -0.0030 0.0035 -0.0263 -0.0038 -0.0327 -0.0247 0.0169 0.1634 3 FE1 1s -0.1094 0.0354 0.0991 -0.0666 0.0248 0.0056 0.1151 0.0978 0.2784 -0.1538 4 FE1 1s 0.3155 -0.1462 -0.5653 0.3591 -0.0734 0.0181 -0.6268 -0.5266 -1.7425 0.4447 5 FE1 1s 2.7403 -0.5495 -0.2467 0.3279 0.7092 0.0715 3.8634 3.0428 0.2114 2.9132 6 FE1 1s 0.2336 -0.0547 -0.2332 0.1463 0.0718 -0.0014 0.1589 0.1187 0.1042 0.3383 7 FE1 2px 0.0021 -0.0007 -0.0057 -0.0056 0.0066 0.0377 -0.0004 -0.0051 0.0017 0.0017 8 FE1 2px 0.0162 -0.0055 -0.0438 -0.0431 0.0503 0.2899 -0.0031 -0.0389 0.0131 0.0131 9 FE1 2px -0.0155 -0.0140 0.0551 0.0524 -0.0255 -0.2510 0.0326 -0.0054 -0.0126 -0.0169 10 FE1 2px 0.0874 0.0999 -0.2573 -0.2027 -0.1216 0.5574 -0.7364 0.8748 0.0319 0.0672 11 FE1 2px -0.0692 0.3964 0.1467 0.1495 -0.2552 0.1040 0.1128 -0.1722 -0.0093 0.0118 12 FE1 2pz 0.0000 -0.0003 0.0026 -0.0016 -0.0038 0.0008 0.0134 0.0095 0.0170 0.0198 13 FE1 2pz -0.0005 -0.0021 0.0198 -0.0126 -0.0288 0.0060 0.1034 0.0735 0.1323 0.1569 14 FE1 2pz 0.0715 -0.0152 -0.0394 0.0257 0.0272 -0.0019 -0.0606 -0.0447 -0.2017 -0.1597 15 FE1 2pz -1.1272 0.2677 0.3823 -0.2712 -0.0072 0.0090 0.1703 0.1796 1.1324 -0.7389 16 FE1 2pz -0.5284 0.1627 0.6175 -0.4100 -0.2024 -0.0133 -0.7620 -0.5845 -0.1626 -0.9881 17 FE1 3d0 -0.2790 0.0621 0.0932 -0.0602 -0.0381 -0.0147 -0.1802 -0.1323 0.0908 -0.0305 18 FE1 3d0 0.7049 -0.1591 -0.2283 0.1508 0.0900 0.0318 0.4660 0.3428 -0.1894 0.1629 19 FE1 3d0 -0.6168 0.1789 0.7523 -0.4987 -0.3204 0.0311 -0.6951 -0.5604 -0.9889 0.1473 20 FE1 3d1+ 0.0176 0.2084 -0.1287 -0.1022 0.2278 0.0647 -0.0146 -0.0263 0.0044 0.0025 21 FE1 3d1+ -0.0532 -0.5108 0.3591 0.3405 -0.4303 -0.4742 0.1270 -0.0169 -0.0192 -0.0145 22 FE1 3d1+ 0.0744 0.6737 0.1675 -0.0465 0.3851 0.0300 0.3603 -0.6051 -0.0105 -0.0371 23 FE1 3d2+ 0.0132 -0.0378 0.0343 -0.0527 -0.1399 -0.0248 0.0409 -0.0362 -0.0031 0.0001 24 FE1 3d2+ -0.0244 0.1244 -0.0990 0.0936 0.2748 0.2798 -0.1677 0.1512 0.0129 0.0043 25 FE1 3d2+ 0.1759 0.6655 0.3300 0.2750 -0.1275 -0.3349 -0.1781 0.2352 -0.0103 0.0057 26 FE1 4f0 0.0042 -0.0006 -0.0008 0.0002 0.0005 0.0009 0.0113 0.0083 0.0077 0.0087 27 FE1 4f1+ -0.0006 0.0005 0.0019 0.0046 -0.0024 -0.0127 -0.0006 0.0028 -0.0004 -0.0009 28 FE1 4f2+ 0.0002 -0.0005 0.0018 0.0036 0.0012 0.0122 -0.0064 0.0064 0.0007 0.0007 29 FE1 4f3+ -0.0047 0.0005 0.0003 -0.0007 0.0012 0.0007 0.0069 0.0056 0.0064 0.0051 30 FE2 1s 0.0359 -0.0092 -0.0176 0.0114 -0.0016 -0.0017 0.0001 -0.0031 0.0326 0.1605 31 FE2 1s 0.0806 -0.0234 -0.0543 0.0344 -0.0005 -0.0011 0.0167 0.0044 0.0608 0.6235 32 FE2 1s 0.1524 -0.0265 -0.0041 0.0068 -0.0249 -0.0223 -0.0893 -0.0762 0.2236 -0.4626 33 FE2 1s -0.9237 0.1591 -0.2226 0.1201 0.2721 0.1181 0.4566 0.4320 -1.5300 -0.1162 34 FE2 1s -2.5242 0.5687 0.6489 -0.5775 -0.7801 -0.0886 -3.8174 -3.0180 -0.0290 -3.3776 35 FE2 1s -0.2859 0.0516 0.1391 -0.0894 -0.0470 -0.0019 -0.1665 -0.1208 0.0576 -0.2290 36 FE2 2px -0.0009 -0.0050 -0.0047 -0.0076 0.0033 0.0442 0.0006 -0.0076 0.0023 -0.0095 37 FE2 2px -0.0070 -0.0392 -0.0365 -0.0589 0.0258 0.3439 0.0054 -0.0594 0.0179 -0.0765 38 FE2 2px 0.0109 0.0471 0.0427 0.0736 -0.0271 -0.3259 -0.0399 0.1021 -0.0179 0.0965 39 FE2 2px 0.0242 -0.1604 -0.0933 -0.2068 0.1163 0.3782 0.7479 -1.0182 0.0059 -0.0961 40 FE2 2px -0.1449 -0.0985 0.0322 0.1158 0.1223 0.1807 -0.1005 0.0738 0.0119 -0.0326 41 FE2 2pz -0.0013 0.0001 0.0004 -0.0006 0.0017 0.0023 0.0147 0.0120 -0.0244 -0.1161 42 FE2 2pz -0.0099 0.0009 0.0030 -0.0045 0.0129 0.0178 0.1146 0.0935 -0.1918 -0.9308 43 FE2 2pz 0.0922 -0.0180 -0.0227 0.0186 -0.0105 -0.0203 -0.0816 -0.0721 0.2744 1.1701 44 FE2 2pz -1.3613 0.2954 0.2044 -0.1813 0.1150 0.0929 0.0781 0.1370 -1.0656 -1.4972 45 FE2 2pz -1.0726 0.1805 0.0238 -0.0510 -0.1150 -0.0056 -0.8021 -0.6076 0.0655 -0.8501 46 FE2 3d0 0.2134 -0.0427 -0.0362 0.0240 0.0142 0.0053 0.1485 0.1068 0.0573 0.0083 47 FE2 3d0 -0.6574 0.1359 0.1174 -0.0790 -0.0419 -0.0146 -0.4398 -0.3159 -0.1207 -0.0577 48 FE2 3d0 1.1386 -0.1887 0.0220 0.0262 0.1546 -0.0035 0.7044 0.5443 -0.9223 -0.1320 49 FE2 3d1+ 0.0205 0.0304 0.0316 0.0621 0.0148 -0.0442 -0.0043 0.0059 -0.0018 0.0024 50 FE2 3d1+ -0.0637 -0.1479 -0.1348 -0.2548 -0.0180 0.3772 0.1216 -0.1950 0.0141 -0.0072 51 FE2 3d1+ 0.0220 0.3724 0.0464 -0.1966 0.2185 -0.0521 0.3581 -0.6078 -0.0135 -0.0370 52 FE2 3d2+ 0.0249 -0.0399 -0.0321 -0.0194 -0.0629 -0.0175 -0.0121 0.0396 -0.0007 0.0070 53 FE2 3d2+ -0.0826 0.0745 0.0739 0.0114 0.2067 0.2227 0.0992 -0.2328 0.0066 -0.0195 54 FE2 3d2+ 0.0135 -0.5958 0.0916 0.4988 -0.3159 -0.4510 0.2608 -0.0396 0.0006 -0.0161 55 FE2 4f0 0.0061 -0.0011 -0.0009 0.0006 0.0017 0.0015 0.0130 0.0099 -0.0102 -0.0038 56 FE2 4f1+ -0.0006 0.0025 0.0021 0.0040 0.0023 -0.0143 -0.0008 0.0026 -0.0007 -0.0004 57 FE2 4f2+ 0.0007 0.0014 -0.0028 -0.0042 -0.0034 -0.0116 -0.0074 0.0116 -0.0004 0.0017 58 FE2 4f3+ 0.0037 -0.0007 -0.0023 0.0016 -0.0009 -0.0012 -0.0080 -0.0066 0.0080 0.0119 59 H1 1s 0.0310 -0.1672 0.0178 0.1291 -0.1489 -0.2823 0.0012 0.0591 0.2905 -0.0476 60 H1 1s -0.0531 0.4165 0.3917 -0.0262 0.3354 -0.6834 0.0218 0.0837 1.0264 -0.1183 61 H23 1s -0.3058 0.2340 -0.1017 -0.0852 0.1874 0.2590 -0.0313 -0.0797 0.5972 -0.0749 62 H23 1s 0.8320 -0.5267 0.1932 -0.3051 -0.6079 0.5559 0.1974 0.0368 2.1116 -0.1784 63 O1 1s -0.0024 0.0088 -0.0955 -0.0931 0.0425 0.0778 -0.0388 -0.0196 -0.2936 0.2743 64 O1 1s 0.0479 -0.1141 0.0147 -0.0636 -0.0365 0.1992 -0.0394 -0.0420 -0.2083 0.5106 65 O1 2px 0.0039 0.1724 0.0947 0.0730 0.1189 -0.7209 0.0027 0.1201 0.5050 -0.0710 66 O1 2px -0.0402 -0.1187 -0.4070 -0.3367 0.0126 1.6203 -0.0347 -0.2816 -1.5778 0.1082 67 O1 2px 0.1821 -0.3139 -0.2208 -0.1759 -0.0938 0.1313 -0.0261 0.0074 -0.7884 0.0339 68 O1 2pz 0.2632 0.0587 -0.1102 0.0784 -0.2453 0.0496 -0.8739 0.3005 0.0151 -0.0319 69 O1 2pz -0.6060 -0.2430 0.3310 -0.1708 0.3043 -0.1122 1.6220 -0.6760 -0.0291 -0.0107 70 O1 2pz -0.3498 -0.0847 -0.2284 0.1289 -0.5291 0.0323 -1.4451 -0.5374 0.0023 -0.3802 71 O1 3d0 -0.0097 0.0252 0.0129 -0.0015 0.0311 0.0610 -0.0099 -0.0170 -0.0059 0.3085 72 O1 3d1+ -0.0431 -0.0267 0.0331 -0.0050 -0.0224 -0.0178 0.1121 -0.0704 0.0023 0.1478 73 O1 3d2+ 0.0079 -0.0068 0.0074 0.0309 -0.0015 -0.0775 0.0003 0.0148 0.0544 0.1503 74 O23 1s -0.0330 -0.0044 0.0539 0.1179 -0.0105 -0.0514 -0.0390 -0.0341 -0.5737 0.5488 75 O23 1s -0.0680 0.1393 0.0354 0.0312 0.0637 -0.1834 -0.0656 -0.0358 -0.3895 0.9720 76 O23 2px -0.0696 0.0865 -0.6296 -0.8804 -0.0517 -0.6311 -0.0189 0.0403 -0.5452 0.0544 77 O23 2px 0.1003 -0.0105 0.9416 1.2472 0.1568 1.0527 0.0352 -0.0718 1.6587 -0.0733 78 O23 2px 0.3746 -0.3212 -0.3482 -0.2176 -0.4571 -0.8844 0.1153 0.2296 0.7723 0.0216 79 O23 2py -0.1616 0.1759 0.3150 0.6828 0.2683 -0.4153 -0.0833 0.0651 -0.9221 0.0890 80 O23 2py 0.2214 -0.1405 -0.6386 -1.3240 -0.2964 1.0803 0.1513 -0.1756 2.8451 -0.1140 81 O23 2py 0.2021 -0.2364 -0.0482 -0.0644 0.0691 0.5633 0.0296 -0.0422 1.3873 -0.0102 82 O23 2pz 0.3889 -0.2176 -0.1611 0.1432 0.0907 -0.2079 -0.3226 -1.2674 0.0199 -0.0740 83 O23 2pz -0.8535 0.5889 0.2957 -0.3051 -0.0491 0.3834 0.3939 2.3267 -0.0302 0.0582 84 O23 2pz -0.9407 0.3432 0.1622 -0.2146 -0.2294 -0.1571 -2.2272 -2.4365 -0.0174 -0.6710 85 O23 3d2- -0.0306 0.0251 -0.0528 -0.0768 0.0046 0.0656 0.0023 -0.0201 0.0974 0.2147 86 O23 3d1- 0.0555 -0.0550 0.0047 0.0219 -0.0332 -0.0278 0.0260 -0.1426 -0.0128 -0.2271 87 O23 3d0 0.0183 -0.0237 0.0130 -0.0148 -0.0369 -0.0606 -0.0092 0.0011 -0.0206 0.5223 88 O23 3d1+ 0.0345 -0.0095 0.0022 -0.0001 -0.0333 -0.0168 -0.0084 -0.0477 -0.0080 -0.0919 89 O23 3d2+ 0.0203 0.0143 -0.0523 -0.0845 -0.0046 -0.0337 0.0046 -0.0032 -0.0536 -0.1314 90 N12 1s 0.0035 -0.0106 -0.0095 0.0173 0.0126 -0.0098 -0.0036 0.0073 -0.0112 0.0003 91 N12 2px 0.1387 0.9712 -0.3015 0.3056 -0.4729 0.0997 0.2085 -0.1787 0.0611 -0.0061 92 N12 2px -0.3425 -1.1320 0.2248 -0.3937 0.4596 -0.1704 -0.1605 -0.0299 -0.1758 -0.0188 93 N12 2py -0.1601 -0.6383 -0.4354 0.1988 -0.0796 -0.0716 0.0062 0.0765 0.1145 -0.0023 94 N12 2py -0.0959 0.6551 0.5837 -0.0672 -0.0326 -0.0086 -0.2847 -0.0166 -0.3170 -0.0518 95 N12 2pz 0.0939 0.1055 0.9247 -0.6212 0.0814 0.0168 -0.1803 -0.0818 -0.0347 -0.0038 96 N12 2pz 0.1087 -0.3679 -1.2656 0.7375 -0.1233 -0.0823 -0.0668 0.1440 0.2946 -0.0764 97 N3 1s 0.0012 0.0078 -0.0122 -0.0055 -0.0029 0.0121 0.0040 -0.0061 -0.0043 0.0001 98 N3 2px -0.0767 -0.0491 0.1311 -0.0560 -0.7263 -0.0258 0.1333 -0.0630 -0.0933 0.0034 99 N3 2px 0.2257 -0.1261 -0.0308 0.1607 0.5471 -0.1190 -0.0668 0.2049 0.1971 0.0263 100 N3 2pz -0.0312 -0.0171 0.1214 -0.0103 -0.2382 -0.0418 0.0093 -0.0293 -0.0111 0.0018 101 N3 2pz 0.0970 0.1823 -0.2779 0.2058 0.3473 0.0619 0.0353 -0.1974 0.1419 -0.0558 102 N45 1s -0.0101 0.0032 0.0053 0.0118 0.0000 -0.0121 0.0037 -0.0007 -0.0119 0.0034 103 N45 2px -0.3651 -0.3161 -0.0794 0.0519 -0.0723 0.1126 -0.1048 0.0946 0.0681 0.0576 104 N45 2px 0.5588 0.5224 -0.0085 -0.1743 0.1429 -0.1260 0.0486 0.1047 -0.1838 0.0995 105 N45 2py -0.2714 0.2074 -0.0964 -0.0275 0.0117 -0.0229 -0.0085 -0.0503 0.1047 0.0992 106 N45 2py 0.5925 -0.4610 0.1182 0.3063 -0.0534 -0.1428 0.3161 0.0836 -0.2885 0.1393 107 N45 2pz -0.7373 0.0801 -0.1299 0.1251 -0.0251 -0.0150 -0.1365 -0.0657 0.0135 -0.0731 108 N45 2pz 1.1196 -0.2218 0.1551 -0.0176 -0.0229 0.0340 -0.0828 0.1209 -0.2369 0.0563 109 N6 1s -0.0109 -0.0013 -0.0066 -0.0091 0.0024 0.0120 -0.0038 0.0019 -0.0046 0.0014 110 N6 2px 0.0975 -0.0250 0.0004 -0.0697 -0.0303 0.0321 -0.0228 0.0266 -0.0612 -0.0636 111 N6 2px -0.2169 0.0310 0.0732 0.1486 -0.0336 -0.1642 -0.0160 -0.1071 0.1608 -0.0743 112 N6 2pz -0.2440 0.0172 -0.0873 0.0121 0.0488 0.0168 -0.0415 -0.0420 0.0094 -0.0400 113 N6 2pz 0.5207 0.0101 0.0665 -0.1101 -0.0485 -0.0866 0.0993 -0.1726 -0.1314 0.0233 Orbital 81 82 83 Energy 2.2267 2.2432 2.2585 1 FE1 1s 0.0099 -0.0164 -0.1237 2 FE1 1s 0.0366 -0.0572 -0.4442 3 FE1 1s -0.0226 0.0214 0.2068 4 FE1 1s -0.0328 0.1986 0.9914 5 FE1 1s 0.0836 0.7269 4.1121 6 FE1 1s 0.0073 0.0731 0.3898 7 FE1 2px -0.0438 0.0156 -0.0017 8 FE1 2px -0.3476 0.1231 -0.0138 9 FE1 2px 0.4330 -0.1434 0.0152 10 FE1 2px -1.0029 -0.0039 -0.0116 11 FE1 2px -0.2930 0.0016 -0.0062 12 FE1 2pz 0.0070 -0.0159 -0.1002 13 FE1 2pz 0.0553 -0.1264 -0.7952 14 FE1 2pz -0.0663 0.1589 1.0021 15 FE1 2pz 0.0604 -0.3502 -2.0398 16 FE1 2pz -0.0224 -0.2223 -1.2192 17 FE1 3d0 -0.0025 -0.0002 -0.0053 18 FE1 3d0 0.0088 0.0178 0.1005 19 FE1 3d0 -0.0313 0.0759 0.4270 20 FE1 3d1+ -0.0500 0.0443 -0.0089 21 FE1 3d1+ 0.2380 -0.0769 0.0194 22 FE1 3d1+ 0.3066 0.1875 -0.0288 23 FE1 3d2+ 0.0271 0.0033 -0.0054 24 FE1 3d2+ -0.1225 -0.0375 0.0189 25 FE1 3d2+ -0.1985 -0.0977 0.0193 26 FE1 4f0 0.0010 -0.0002 -0.0041 27 FE1 4f1+ 0.0111 0.0038 -0.0006 28 FE1 4f2+ -0.0119 -0.0081 0.0017 29 FE1 4f3+ 0.0011 -0.0021 -0.0146 30 FE2 1s 0.0090 0.0217 0.0809 31 FE2 1s 0.0366 0.0840 0.3100 32 FE2 1s -0.0327 -0.0583 -0.2046 33 FE2 1s 0.0395 -0.0632 -0.4455 34 FE2 1s -0.1151 -0.7713 -4.1467 35 FE2 1s 0.0016 -0.0771 -0.4374 36 FE2 2px 0.1179 -0.0010 0.0071 37 FE2 2px 0.9492 -0.0085 0.0576 38 FE2 2px -1.1950 0.0194 -0.0729 39 FE2 2px 1.2679 -0.1998 0.0859 40 FE2 2px 0.3806 -0.0705 0.0273 41 FE2 2pz -0.0062 -0.0117 -0.0484 42 FE2 2pz -0.0494 -0.0945 -0.3896 43 FE2 2pz 0.0596 0.1264 0.5274 44 FE2 2pz -0.0109 -0.3362 -1.6685 45 FE2 2pz -0.0119 -0.2435 -1.3397 46 FE2 3d0 -0.0003 0.0062 0.0321 47 FE2 3d0 0.0024 -0.0329 -0.1834 48 FE2 3d0 0.0546 -0.0881 -0.3620 49 FE2 3d1+ -0.0214 -0.0279 0.0064 50 FE2 3d1+ 0.0707 0.0273 -0.0097 51 FE2 3d1+ 0.3263 -0.1984 0.0328 52 FE2 3d2+ -0.0578 0.0150 -0.0064 53 FE2 3d2+ 0.1471 -0.0706 0.0199 54 FE2 3d2+ 0.4955 -0.1809 0.0728 55 FE2 4f0 0.0000 0.0007 0.0068 56 FE2 4f1+ -0.0036 0.0063 -0.0012 57 FE2 4f2+ -0.0133 0.0123 -0.0026 58 FE2 4f3+ 0.0007 0.0011 0.0033 59 H1 1s 0.0863 0.0061 0.0261 60 H1 1s 0.1748 -0.2685 0.0279 61 H23 1s -0.1026 0.0192 0.0266 62 H23 1s -0.2018 0.2279 -0.1461 63 O1 1s -0.0570 0.7565 -0.2697 64 O1 1s -0.2183 1.1485 -0.4563 65 O1 2px 0.1272 0.0461 0.0069 66 O1 2px -0.3244 -0.0309 0.0173 67 O1 2px -0.1848 0.2491 0.0418 68 O1 2pz -0.0238 -0.0060 -0.0108 69 O1 2pz 0.3182 -0.0360 -0.0713 70 O1 2pz 0.6393 -0.1391 -0.2690 71 O1 3d0 -0.1674 -0.4399 -0.1884 72 O1 3d1+ -0.2686 0.0958 0.2914 73 O1 3d2+ -0.0629 -0.3200 -0.0898 74 O23 1s 0.1442 -0.7590 -0.0662 75 O23 1s 0.3722 -1.1460 -0.1490 76 O23 2px 0.0615 -0.0009 -0.0016 77 O23 2px -0.1437 0.0847 -0.0573 78 O23 2px -0.0907 -0.0520 -0.1070 79 O23 2py 0.1329 0.0453 -0.0008 80 O23 2py -0.3259 -0.0632 -0.0877 81 O23 2py -0.1654 0.2303 -0.2524 82 O23 2pz 0.0176 -0.0042 -0.0305 83 O23 2pz -0.2993 0.0007 -0.1540 84 O23 2pz -0.7551 -0.0190 -0.6824 85 O23 3d2- 0.1663 -0.2135 -0.1577 86 O23 3d1- 0.1005 -0.1039 -0.5040 87 O23 3d0 0.2665 0.3191 -0.4888 88 O23 3d1+ -0.6700 0.0486 -0.3358 89 O23 3d2+ 0.0642 -0.8492 0.3147 90 N12 1s 0.0014 0.0003 -0.0022 91 N12 2px 0.0362 0.0071 -0.0580 92 N12 2px 0.0003 -0.0237 -0.0565 93 N12 2py -0.0129 -0.0127 -0.1006 94 N12 2py -0.0077 -0.0298 -0.0716 95 N12 2pz 0.0046 0.0110 -0.0587 96 N12 2pz -0.0554 -0.0766 0.0088 97 N3 1s -0.0010 -0.0004 -0.0014 98 N3 2px -0.0028 0.0209 0.0628 99 N3 2px 0.0010 -0.0184 0.0456 100 N3 2pz 0.0009 -0.0243 -0.0253 101 N3 2pz 0.0428 0.0723 -0.0130 102 N45 1s 0.0001 0.0021 0.0033 103 N45 2px 0.0104 0.0253 0.0375 104 N45 2px -0.2312 0.0325 0.0380 105 N45 2py 0.0413 0.0170 0.0676 106 N45 2py 0.1630 -0.0203 0.1354 107 N45 2pz -0.0400 -0.0266 -0.0473 108 N45 2pz 0.0046 0.0524 -0.0520 109 N6 1s 0.0008 -0.0012 0.0019 110 N6 2px 0.0362 0.0003 -0.0381 111 N6 2px -0.0060 -0.0344 -0.0557 112 N6 2pz 0.0318 0.0121 -0.0230 113 N6 2pz 0.0269 -0.0730 -0.0167 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2112 -2.9669 -1.5285 -0.9036 -0.8296 -0.7792 -0.7723 -0.7352 -0.7141 -0.8863 1 FE1 2py -0.0001 0.1108 -0.0046 0.0060 -0.0016 -0.0091 0.0028 0.0056 -0.0006 0.0001 2 FE1 2py -0.0007 0.7330 -0.0317 0.0426 -0.0114 -0.0650 0.0199 0.0396 -0.0043 0.0010 3 FE1 2py -0.0001 0.3970 -0.0112 0.0185 -0.0106 -0.0333 0.0046 0.0482 -0.0063 -0.0012 4 FE1 2py -0.0040 0.0064 0.0163 -0.0096 0.0451 0.0609 -0.0698 -0.0022 0.0048 -0.0099 5 FE1 2py 0.0001 0.0004 -0.0018 -0.0109 -0.0317 0.0977 0.0680 -0.2401 0.0285 0.0140 6 FE1 3d2- -0.0002 0.0005 -0.0087 0.0149 0.0082 -0.0026 0.0561 -0.0233 -0.0035 -0.8178 7 FE1 3d2- -0.0001 0.0007 -0.0063 0.0033 0.0061 0.0099 0.0448 -0.0340 -0.0009 -0.2508 8 FE1 3d2- 0.0035 -0.0006 -0.0055 0.0301 0.0699 -0.0182 -0.0250 -0.0795 0.0171 0.0013 9 FE1 3d1- 0.0000 0.0002 -0.0129 0.0420 -0.0040 -0.0174 0.0296 -0.0496 0.0068 0.3025 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0194 -0.0043 -0.0024 0.0244 -0.0670 0.0092 0.1039 11 FE1 3d1- -0.0008 0.0001 0.0040 -0.0081 -0.0454 0.0592 0.1113 -0.2131 0.0197 0.0305 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0002 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0004 0.0002 -0.0019 -0.0010 0.0005 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0047 0.0067 -0.0093 0.0073 -0.0045 0.0009 0.0003 -0.0009 16 FE2 2py -0.7494 -0.0011 -0.0329 0.0481 -0.0669 0.0526 -0.0323 0.0066 0.0020 -0.0062 17 FE2 2py -0.3818 -0.0006 -0.0082 0.0117 -0.0465 0.0206 -0.0011 0.0098 -0.0007 -0.0012 18 FE2 2py 0.0034 0.0001 0.0314 -0.0644 0.0530 -0.0784 0.1051 -0.0659 -0.0097 0.0268 19 FE2 2py 0.0003 0.0000 -0.0012 0.0088 0.2534 -0.0950 -0.0945 0.0101 0.0085 -0.0105 20 FE2 3d2- -0.0012 0.0002 -0.0135 0.0369 0.0683 0.0765 -0.0259 0.0323 -0.0111 0.0350 21 FE2 3d2- 0.0001 -0.0001 -0.0105 0.0205 0.0633 0.0404 -0.0203 0.0240 -0.0065 0.0055 22 FE2 3d2- -0.0045 -0.0008 -0.0013 0.0178 0.0775 0.0448 0.0100 -0.0907 0.0042 0.0046 23 FE2 3d1- 0.0027 0.0001 0.0209 -0.0908 -0.0700 -0.0209 0.0790 0.0044 -0.0097 -0.0699 24 FE2 3d1- 0.0016 0.0005 0.0162 -0.0515 -0.0789 0.0021 0.0579 0.0037 -0.0069 -0.0104 25 FE2 3d1- 0.0002 -0.0004 0.0065 -0.0434 -0.1761 0.0585 0.1382 -0.0670 -0.0166 0.0297 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0004 0.0003 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0008 0.0025 0.0007 0.0010 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0003 -0.0006 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1631 -0.3177 0.0161 -0.0277 -0.0658 -0.0359 0.0137 0.0057 30 H23 1s -0.0034 0.0008 -0.0179 -0.1334 -0.1359 -0.0273 -0.0248 0.1194 -0.0183 -0.0012 31 O1 2py -0.0006 0.0006 0.0039 -0.0777 0.1619 0.2786 0.3512 0.2310 0.2562 0.0477 32 O1 2py -0.0010 0.0012 0.0010 -0.0592 0.1221 0.2303 0.2889 0.2058 0.2164 0.0482 33 O1 2py -0.0005 -0.0003 0.0007 -0.0154 -0.1061 0.0371 0.0706 0.1797 0.0462 0.0056 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0012 0.0020 0.0017 0.0033 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0010 -0.0015 -0.0019 -0.0013 -0.0014 36 O23 1s -0.0041 0.0057 0.6236 -0.0960 -0.0278 -0.0090 -0.0522 0.0104 0.0083 -0.0092 37 O23 1s 0.0094 -0.0069 -0.7397 0.1517 -0.0528 0.0252 0.1367 0.1162 -0.0457 0.0264 38 O23 2px 0.0031 -0.0030 0.0226 0.4019 -0.1235 -0.1472 -0.1122 -0.0101 0.6694 -0.0429 39 O23 2px 0.0010 -0.0026 0.0044 0.3305 -0.1178 -0.1227 -0.0846 0.0040 0.5567 -0.0418 40 O23 2px 0.0001 -0.0002 0.0107 0.0652 -0.0158 -0.0189 -0.0238 -0.0295 0.1532 -0.0066 41 O23 2py 0.0039 -0.0041 0.0485 0.5568 0.0536 0.1486 0.2322 0.0682 -0.4181 0.0217 42 O23 2py 0.0005 -0.0021 0.0138 0.4663 -0.0122 0.1204 0.1985 0.1026 -0.3605 0.0251 43 O23 2py -0.0043 -0.0010 0.0219 0.0877 -0.2205 0.0056 0.0444 0.2275 -0.1284 0.0027 44 O23 2pz -0.0049 -0.0049 0.0046 -0.0364 -0.0184 -0.5846 0.5359 -0.1016 -0.0093 0.0690 45 O23 2pz -0.0064 -0.0047 0.0067 -0.0206 0.0249 -0.5058 0.4071 -0.0456 -0.0067 0.0672 46 O23 2pz -0.0076 0.0012 0.0026 -0.0141 -0.1889 0.0725 0.2477 -0.2122 0.0053 0.0401 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0162 0.0002 -0.0004 -0.0020 -0.0009 -0.0042 0.0011 48 O23 3d1- -0.0015 -0.0017 0.0011 -0.0035 0.0042 -0.0033 -0.0038 0.0031 0.0022 -0.0019 49 O23 3d0 0.0007 -0.0008 0.0074 0.0165 -0.0017 0.0064 0.0010 0.0043 -0.0014 -0.0024 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0023 0.0037 -0.0020 -0.0004 0.0027 -0.0039 0.0005 51 O23 3d2+ 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0.0901 0.0267 -0.0120 0.0110 63 N45 2px 0.0036 0.0004 0.0010 -0.0296 -0.3214 0.0605 0.0793 0.0445 -0.0109 0.0105 64 N45 2py 0.0024 0.0000 0.0013 -0.0554 -0.5510 0.1355 0.1579 0.0420 -0.0262 0.0199 65 N45 2py 0.0058 -0.0002 -0.0045 -0.0589 -0.7059 0.1839 0.1933 0.0533 -0.0334 0.0288 66 N45 2pz -0.0023 0.0000 -0.0004 0.0431 0.4529 -0.1117 -0.1217 -0.0337 0.0187 -0.0143 67 N45 2pz -0.0013 0.0001 -0.0040 0.0560 0.4844 -0.1349 -0.1856 -0.0155 0.0311 -0.0282 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0036 -0.0050 0.0012 -0.0013 0.0020 0.0004 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0025 -0.0641 0.0377 0.0251 -0.0111 -0.0032 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1579 -0.8372 -0.9907 -0.1608 -0.1319 -0.0811 -0.0535 -0.0272 -0.0180 -0.0150 1 FE1 2py -0.0007 0.0015 -0.0001 -0.0019 0.0017 -0.0024 -0.0004 0.0011 0.0005 0.0006 2 FE1 2py -0.0049 0.0107 -0.0009 -0.0139 0.0124 -0.0173 -0.0028 0.0081 0.0039 0.0046 3 FE1 2py -0.0018 -0.0063 -0.0021 0.0077 0.0003 -0.0154 0.0028 0.0109 0.0078 -0.0010 4 FE1 2py 0.0038 -0.0296 0.0414 -0.2808 0.0643 0.5119 0.1756 -0.2316 -0.1399 0.1313 5 FE1 2py -0.0056 0.0570 -0.0056 0.2427 -2.2971 -0.2579 -1.1760 -0.2475 -0.2146 0.3858 6 FE1 3d2- 0.0044 -0.3245 -0.0693 0.0136 0.0017 0.0159 0.0175 0.0071 -0.0004 -0.0502 7 FE1 3d2- 0.0020 -0.0900 -0.0269 0.0141 -0.0114 -0.0230 -0.0145 -0.0092 -0.0060 -0.0320 8 FE1 3d2- -0.0013 0.0479 0.0389 -0.0777 0.2754 0.4640 0.3609 0.4236 0.1839 0.0038 9 FE1 3d1- -0.0247 -0.8295 0.0316 0.0055 0.0224 0.0216 0.0276 0.0005 0.0020 0.0467 10 FE1 3d1- -0.0113 -0.2592 0.0092 0.0172 -0.0009 -0.0105 0.0016 0.0009 0.0028 0.0334 11 FE1 3d1- 0.0001 0.1037 -0.0485 0.0540 0.3156 -0.2347 0.0331 -0.0927 -0.0374 -0.1103 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0006 -0.0001 0.0017 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0002 -0.0004 15 FE2 2py -0.0004 0.0001 0.0022 -0.0034 -0.0004 -0.0019 -0.0016 0.0032 0.0017 0.0034 16 FE2 2py -0.0030 0.0008 0.0163 -0.0247 -0.0029 -0.0138 -0.0119 0.0234 0.0125 0.0251 17 FE2 2py 0.0011 -0.0012 -0.0085 0.0077 -0.0102 -0.0032 -0.0037 -0.0020 0.0028 0.0197 18 FE2 2py 0.0066 0.0345 -0.0433 -0.2562 0.2325 0.3615 0.3202 0.0339 -0.0118 -0.3355 19 FE2 2py 0.0017 -0.0081 0.0639 1.5783 1.4543 -1.0631 0.0814 1.5297 0.6193 -0.4044 20 FE2 3d2- -0.7427 0.0127 -0.5188 0.0072 -0.0004 0.0471 -0.0298 -0.0179 -0.0076 0.0096 21 FE2 3d2- -0.1747 -0.0031 -0.1062 0.0116 0.0166 -0.0083 -0.0064 -0.0053 0.0023 -0.0079 22 FE2 3d2- 0.0116 0.0365 0.0391 -0.0936 -0.2889 0.2547 0.0274 0.1301 -0.0319 0.1762 23 FE2 3d1- -0.5175 0.0170 0.7437 0.0212 0.0241 -0.0061 -0.0334 -0.0174 -0.0094 -0.0078 24 FE2 3d1- -0.1227 0.0031 0.1581 -0.0221 0.0102 0.0437 -0.0074 -0.0140 -0.0048 0.0023 25 FE2 3d1- 0.0167 0.0400 -0.1192 0.2606 0.1594 -0.1622 0.0499 0.2767 0.0508 -0.0465 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0006 -0.0008 0.0019 0.0000 27 FE2 4f2- 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N45 2px 0.0025 -0.0004 -0.0803 -0.0473 -0.0469 -0.0781 0.1414 -0.0891 0.2961 -0.0437 63 N45 2px 0.0051 -0.0093 -0.0980 -0.1650 -0.0845 -0.2679 0.4704 -0.2949 0.9358 -0.2198 64 N45 2py 0.0109 0.0013 -0.1400 0.0385 -0.0029 0.0580 0.0697 -0.1932 -0.2620 -0.0940 65 N45 2py 0.0120 0.0034 -0.2166 -0.1108 -0.0599 0.1968 0.3026 -0.6314 -0.8204 -0.3858 66 N45 2pz -0.0112 -0.0003 0.1125 0.0056 -0.0122 -0.1308 0.2083 -0.1216 -0.0357 -0.1353 67 N45 2pz -0.0098 -0.0140 0.1748 0.0314 0.0362 -0.2649 0.6204 -0.3789 -0.0792 -0.4263 68 N6 2py 0.0033 0.0010 -0.0002 0.0635 0.0466 0.1285 -0.1121 -0.1886 0.1051 -0.0504 69 N6 2py 0.0013 0.0095 -0.0215 0.0975 0.0687 0.4439 -0.3189 -0.5653 0.3228 -0.1403 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0081 0.0283 0.0367 0.0735 0.0805 0.1133 0.1462 0.1950 0.2309 0.2524 1 FE1 2py 0.0034 0.0011 -0.0013 0.0038 -0.0019 -0.0023 -0.0151 -0.0085 0.0036 0.0015 2 FE1 2py 0.0245 0.0083 -0.0091 0.0279 -0.0136 -0.0170 -0.1102 -0.0623 0.0261 0.0110 3 FE1 2py -0.0140 0.0008 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0.0006 15 FE2 2py 0.0043 0.0004 -0.0052 -0.0059 -0.0042 0.0167 -0.0060 0.0011 0.0008 -0.0062 16 FE2 2py 0.0319 0.0031 -0.0381 -0.0433 -0.0308 0.1233 -0.0446 0.0083 0.0060 -0.0463 17 FE2 2py 0.0277 -0.0009 -0.0107 -0.0280 -0.0276 0.0773 -0.0354 0.0170 0.0239 -0.0285 18 FE2 2py -0.6902 -0.0264 0.1057 0.8375 0.2668 -1.5673 0.5534 -0.4022 -0.5291 0.5075 19 FE2 2py -0.1776 0.0026 -1.4425 0.1576 -0.3783 0.4526 0.4071 0.6181 -0.0177 0.1542 20 FE2 3d2- -0.0167 -0.0051 -0.0190 0.0064 -0.0335 0.0391 0.0290 -0.0730 0.0373 0.0022 21 FE2 3d2- -0.0332 -0.0093 -0.0207 0.0283 -0.0412 0.0093 0.0569 -0.0465 0.0518 0.0378 22 FE2 3d2- 0.7110 0.1768 0.6343 -0.5219 1.0308 -0.8008 -1.1615 1.8911 -0.7997 -0.8861 23 FE2 3d1- -0.0147 -0.0011 0.0130 0.0118 0.0057 -0.0290 0.0259 -0.0757 -0.0061 0.0155 24 FE2 3d1- -0.0078 -0.0055 -0.0275 0.0026 -0.0439 0.0629 -0.0022 -0.0666 0.0248 -0.0109 25 FE2 3d1- 0.3117 0.1110 0.2344 -0.4225 0.7757 -0.3989 -0.5241 1.4091 -0.8463 -0.7762 26 FE2 4f3- 0.0004 0.0007 0.0010 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0004 0.0009 -0.0015 0.0010 -0.0006 -0.0019 0.0014 28 FE2 4f1- -0.0001 -0.0001 -0.0007 0.0007 -0.0015 0.0012 -0.0006 0.0017 0.0022 0.0012 29 H23 1s 0.0075 0.0079 -0.0445 -0.0335 0.0316 0.0138 -0.0032 -0.1574 -0.2282 -0.0989 30 H23 1s -0.2053 0.0117 0.0645 -0.0912 0.1328 0.2339 -0.0922 -2.1072 -3.3846 -0.9998 31 O1 2py 0.0619 0.0616 -0.0727 0.0194 0.0430 0.0290 0.0013 -0.0968 0.1017 -0.0913 32 O1 2py 0.0920 0.1319 -0.1798 0.0842 0.1087 0.0669 0.0543 -0.2237 0.2789 -0.2263 33 O1 2py -1.0840 -0.9835 1.1047 -0.3258 -1.6844 0.3242 -0.1509 -0.8163 0.2250 -0.7519 34 O1 3d2- 0.0000 -0.0035 0.0012 -0.0022 -0.0094 0.0055 -0.0079 -0.0106 0.0057 -0.0083 35 O1 3d1- -0.0022 -0.0034 -0.0036 -0.0012 -0.0009 0.0066 0.0063 -0.0013 -0.0003 0.0074 36 O23 1s 0.0626 0.0174 -0.0484 -0.0139 -0.0019 0.0375 -0.0655 -0.0774 -0.0297 -0.0414 37 O23 1s -0.1431 -0.0400 0.2507 0.0632 0.1574 -0.4549 0.7288 0.6535 0.4036 0.2719 38 O23 2px -0.0781 0.0944 0.0411 0.0619 0.1165 0.0301 0.0269 -0.0035 -0.2565 0.0489 39 O23 2px -0.1398 0.2337 0.1428 0.1634 0.3864 0.0928 0.0475 -0.0506 -0.8042 0.1272 40 O23 2px 0.6946 -0.9418 -0.4423 -1.4899 -0.9755 -1.4104 -0.1579 0.1254 -2.0929 0.3745 41 O23 2py 0.0493 -0.0322 -0.1022 -0.0765 0.0222 -0.0651 0.0380 -0.1784 -0.2790 -0.0842 42 O23 2py 0.0857 -0.0773 -0.1801 -0.2270 0.0759 -0.1908 0.1716 -0.4917 -0.9077 -0.2276 43 O23 2py -1.6410 0.2239 1.7480 1.1325 0.2481 1.3697 -0.4416 -1.7556 -2.6003 -0.9529 44 O23 2pz -0.1140 -0.0157 -0.1287 0.0457 -0.0768 0.0830 0.0142 0.1547 -0.0611 -0.1362 45 O23 2pz -0.1586 -0.0209 -0.3082 0.1620 -0.2372 0.1706 0.0433 0.3580 -0.1531 -0.3220 46 O23 2pz 2.1394 0.1292 3.2115 -3.3066 2.6187 0.0934 -0.7214 0.6036 0.4774 -2.1564 47 O23 3d2- -0.0044 0.0023 0.0023 0.0021 0.0035 0.0073 -0.0027 -0.0116 -0.0188 -0.0063 48 O23 3d1- -0.0055 0.0032 -0.0048 0.0098 -0.0059 -0.0076 -0.0040 0.0033 -0.0015 0.0002 49 O23 3d0 0.0066 0.0019 0.0000 0.0001 -0.0005 0.0032 -0.0130 0.0148 -0.0006 0.0169 50 O23 3d1+ 0.0006 -0.0063 -0.0007 0.0092 -0.0002 -0.0110 -0.0096 0.0035 -0.0008 -0.0076 51 O23 3d2+ 0.0009 0.0054 0.0007 0.0077 0.0020 0.0116 -0.0067 -0.0066 0.0192 -0.0061 52 N12 1s 0.0214 0.0075 -0.0037 0.0014 0.0084 -0.0290 -0.0849 -0.0389 0.0085 0.0130 53 N12 2px 0.0181 -0.2154 -0.0881 0.1424 0.1591 0.0006 0.0248 0.0030 -0.0080 -0.0957 54 N12 2px 0.0193 -0.6968 -0.0219 0.4981 0.7203 -0.0302 0.4662 0.3171 0.1178 -1.4211 55 N12 2py -0.2556 0.1125 -0.0670 -0.2259 0.0306 -0.0249 -0.0377 0.0180 0.0015 0.0032 56 N12 2py -0.7823 0.3405 -0.0906 -0.9757 0.1457 -0.0050 0.4723 0.4068 -0.0276 -0.1172 57 N12 2pz 0.1002 -0.0353 0.1495 0.1329 -0.1463 0.0912 0.0175 -0.0122 -0.1065 0.0532 58 N12 2pz 0.2663 -0.1111 0.2691 0.6116 -0.7570 0.5875 0.8578 0.1377 -0.6700 0.8263 59 N3 2py -0.0760 -0.1762 -0.0113 -0.0345 0.1386 0.0913 -0.0435 -0.0033 0.0200 0.0841 60 N3 2py -0.2046 -0.5272 -0.1976 -0.1070 0.4953 0.4683 -0.1750 -0.1091 -0.0626 1.1767 61 N45 1s 0.0145 0.0035 -0.0480 -0.0244 -0.0178 0.0765 -0.0041 0.0247 -0.0142 -0.0153 62 N45 2px 0.0141 0.0777 0.0225 0.0303 0.1074 0.0317 0.0778 -0.0946 0.0240 0.0225 63 N45 2px -0.2066 0.2659 -0.0013 0.4102 0.2252 -0.0138 0.7693 -1.1205 0.4213 0.5350 64 N45 2py 0.0427 -0.0258 -0.0746 0.0004 -0.0447 -0.0660 -0.0163 0.0142 -0.0044 0.0162 65 N45 2py -0.0104 -0.1255 -0.1973 0.2361 -0.1315 -0.7657 0.0619 -0.0164 0.0334 0.2715 66 N45 2pz 0.0907 0.0284 -0.1954 0.0064 -0.0085 -0.0031 0.0392 0.0174 0.0792 0.0271 67 N45 2pz 0.3060 0.0770 -1.2446 0.0539 -0.5437 0.7542 0.3018 -0.3471 0.4597 0.2744 68 N6 2py 0.0141 0.0569 -0.0324 0.0715 0.0327 0.0143 -0.0670 0.0786 -0.0017 -0.0154 69 N6 2py 0.1607 0.2670 -0.0098 0.1980 0.3485 -0.0579 -0.6037 0.9200 -0.2839 -0.3375 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2762 0.3555 0.7214 0.7898 0.8703 1.0004 1.1205 1.2020 1.2136 1.2299 1 FE1 2py -0.0018 -0.0183 0.0052 0.0170 0.0090 -0.0015 0.0021 0.0062 0.0025 -0.0019 2 FE1 2py -0.0130 -0.1338 0.0386 0.1270 0.0676 -0.0115 0.0162 0.0467 0.0189 -0.0146 3 FE1 2py 0.0020 -0.1400 -0.0177 -0.0727 -0.0220 0.0088 -0.0074 -0.0260 -0.0205 0.0128 4 FE1 2py -0.8785 2.3053 0.3376 0.2522 -0.1575 -0.1740 0.1904 -0.3004 0.2669 -0.0639 5 FE1 2py 0.3261 1.1934 -0.3841 -0.5391 -0.2921 0.2199 -0.0801 0.2842 -0.3203 0.0940 6 FE1 3d2- 0.0397 0.0120 -0.0514 -0.0104 -0.0856 0.4608 0.1997 -0.0779 0.1063 -0.0379 7 FE1 3d2- 0.0346 0.0196 0.1192 0.1759 0.2406 -0.9818 -0.4501 0.1423 -0.2096 0.0752 8 FE1 3d2- -0.9337 -0.8110 0.2226 -0.2132 -0.4233 1.2334 0.4977 0.0498 -0.2387 0.1216 9 FE1 3d1- 0.0357 0.0086 -0.0367 -0.1933 0.0607 -0.2803 -0.0243 -0.1621 0.2028 -0.0788 10 FE1 3d1- 0.0222 0.0501 0.1239 0.5812 -0.0252 0.5509 0.0258 0.3190 -0.4472 0.1762 11 FE1 3d1- 0.0919 -2.2475 -0.4465 -0.7814 -0.1474 -0.7213 -0.1859 0.0761 0.2207 -0.1439 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0004 13 FE1 4f2- -0.0018 -0.0038 -0.0008 -0.0008 -0.0015 0.0015 -0.0010 -0.0005 -0.0019 0.0010 14 FE1 4f1- -0.0001 -0.0029 0.0006 -0.0025 0.0014 -0.0002 0.0015 0.0012 -0.0017 0.0005 15 FE2 2py -0.0138 0.0133 -0.0188 0.0051 0.0062 -0.0057 0.0026 0.0066 0.0009 -0.0012 16 FE2 2py -0.1028 0.0989 -0.1423 0.0389 0.0469 -0.0434 0.0196 0.0510 0.0072 -0.0092 17 FE2 2py -0.0664 0.0741 0.0919 -0.0263 -0.0327 0.0207 -0.0367 -0.0502 0.0075 0.0052 18 FE2 2py 0.7003 -2.1236 -0.3989 -0.1807 0.0773 0.1502 0.5002 -0.0203 0.0901 -0.0381 19 FE2 2py 1.0232 -0.7931 0.6689 0.0833 -0.3456 0.1208 -0.2756 -0.1097 -0.3157 0.0921 20 FE2 3d2- 0.0411 0.0186 0.0273 0.1206 -0.4189 -0.2001 0.2507 0.1141 -0.0120 -0.0165 21 FE2 3d2- 0.0169 -0.0155 -0.2069 -0.2163 1.0228 0.4525 -0.6016 -0.2842 0.0525 0.0371 22 FE2 3d2- -1.2097 0.0291 0.1296 0.0066 -1.4879 -0.3563 0.1929 0.6373 0.3609 -0.2558 23 FE2 3d1- -0.0296 -0.0193 -0.1859 0.1224 -0.2601 0.0397 -0.3800 -0.1196 0.1725 -0.0508 24 FE2 3d1- -0.0388 0.0568 0.6154 -0.3333 0.5274 -0.0600 0.9201 0.2858 -0.4445 0.1312 25 FE2 3d1- 1.2742 -1.8845 -0.9548 0.2136 -0.6790 -0.2460 -0.2174 0.2981 0.5328 -0.2808 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0009 0.0017 0.0038 27 FE2 4f2- 0.0034 -0.0018 -0.0016 -0.0005 0.0018 -0.0010 0.0028 0.0026 0.0018 -0.0013 28 FE2 4f1- -0.0020 0.0023 0.0019 -0.0015 0.0000 -0.0017 -0.0026 -0.0013 0.0018 -0.0010 29 H23 1s -0.0200 -0.0039 -0.1326 0.2600 0.0754 0.0581 -0.6620 0.8647 -0.9142 0.1989 30 H23 1s -1.0563 -0.3775 0.1423 -0.3208 0.3427 -0.4195 1.7579 -1.7885 2.0752 -0.5215 31 O1 2py -0.0252 -0.0045 -0.0813 0.1726 -0.0970 0.1035 0.0322 -0.0054 -0.0480 -0.0277 32 O1 2py -0.0039 -0.0091 0.0817 -0.1835 0.0672 -0.0970 -0.0713 -0.0386 0.0264 0.0715 33 O1 2py 0.0732 -0.0088 -0.2097 0.2221 0.9392 -0.4472 -0.0797 -0.2576 0.1582 -0.2245 34 O1 3d2- -0.0117 -0.0063 -0.0125 0.0302 -0.0505 0.0405 0.0007 0.0051 0.0083 -0.0066 35 O1 3d1- -0.0028 0.0091 -0.0218 -0.0065 -0.0280 -0.0496 -0.0131 0.0002 -0.0013 -0.0180 36 O23 1s -0.1122 -0.0543 -0.0173 0.0250 0.0052 0.0251 -0.2394 0.0548 -0.1091 0.0376 37 O23 1s 1.7834 0.7258 -0.2514 0.3536 0.1730 -0.0332 -0.1115 0.1960 -0.2818 0.0519 38 O23 2px -0.0052 -0.0059 0.1102 -0.2022 0.1144 -0.1310 -0.0149 0.0634 -0.1670 -0.0546 39 O23 2px -0.0078 0.0475 -0.0185 0.0625 -0.0757 0.0435 0.3924 0.0195 0.2618 0.0368 40 O23 2px -1.7028 -0.6779 0.2050 -0.1926 -0.7780 0.2483 0.8731 -0.3847 0.5188 -0.4611 41 O23 2py -0.0681 -0.0417 0.0333 -0.0196 0.0005 -0.0270 0.0431 0.1310 -0.2341 0.1008 42 O23 2py -0.0199 0.0397 0.1210 -0.2355 -0.0026 -0.1053 0.5340 -0.0948 0.2886 -0.1830 43 O23 2py -2.7979 -0.9611 -0.0412 0.0822 0.5657 -0.4824 1.3491 -1.0372 1.6237 -0.2796 44 O23 2pz -0.1089 0.2522 -0.0884 -0.0569 0.0412 0.1504 -0.1265 -0.1549 0.0849 -0.0305 45 O23 2pz -0.3127 0.8303 -0.0741 -0.0283 -0.0495 0.0038 -0.2778 -0.1632 0.3341 -0.0913 46 O23 2pz -0.4862 1.0793 -0.7988 -0.3038 -0.6924 -0.9778 -0.1143 0.3896 0.1772 -0.2083 47 O23 3d2- 0.0058 0.0037 -0.0324 0.0662 -0.0232 0.0417 -0.1098 0.1235 -0.1028 0.0247 48 O23 3d1- 0.0030 -0.0070 0.0242 0.0158 -0.0158 -0.0514 0.0686 0.0783 -0.0701 0.0374 49 O23 3d0 -0.0129 -0.0064 0.0072 -0.0189 0.0503 -0.0368 0.0006 -0.0653 0.0753 -0.0167 50 O23 3d1+ 0.0045 -0.0141 0.0386 0.0165 0.0221 0.0259 0.0545 0.0365 -0.0584 -0.0102 51 O23 3d2+ -0.0164 -0.0078 0.0047 -0.0041 -0.0426 0.0212 0.0639 -0.0634 0.0716 -0.0101 52 N12 1s 0.0409 0.0847 0.0428 0.1399 0.0577 -0.0183 0.0008 -0.0202 0.0268 -0.0088 53 N12 2px 0.0472 0.0297 -0.1469 -0.4584 -0.1787 -0.0822 -0.1065 0.2835 0.0580 0.2133 54 N12 2px 0.0882 -0.0061 0.1290 0.4900 0.2158 -0.3889 -0.0611 -0.2115 0.1248 -0.1716 55 N12 2py 0.0196 0.0665 -0.1772 -0.5536 -0.2731 0.0441 -0.0543 0.1557 -0.3008 -0.0433 56 N12 2py -0.4771 -0.1215 0.4473 1.1660 0.3265 -0.2330 -0.0034 -0.1003 0.2144 0.0091 57 N12 2pz 0.0950 0.0990 -0.2132 -0.5076 -0.1803 0.1950 -0.0015 0.0137 -0.2452 0.1076 58 N12 2pz -0.2970 0.5812 0.4289 0.9879 0.3456 0.0305 0.0662 -0.1268 0.1665 -0.0378 59 N3 2py -0.0298 0.0155 0.0389 0.1180 0.0205 0.0854 0.0569 -0.1034 -0.0595 0.1789 60 N3 2py -0.3156 -0.0321 0.1150 0.1629 -0.0212 0.2247 0.0565 0.0976 -0.0730 -0.0476 61 N45 1s 0.0822 -0.0512 -0.1425 0.0326 0.0449 -0.0189 0.0282 0.0121 0.0145 -0.0044 62 N45 2px 0.0612 0.0223 0.4812 -0.1280 -0.0547 0.1714 -0.2631 0.3510 0.0934 -1.1239 63 N45 2px 0.0337 0.1631 -0.5067 0.0496 0.5362 0.0590 0.1220 -0.4622 -0.0680 0.9032 64 N45 2py 0.0623 -0.0445 0.5678 -0.1343 -0.1979 0.2040 -0.3286 0.0416 0.0864 0.4265 65 N45 2py -0.4707 -0.1276 -1.2361 0.2007 0.3882 -0.0021 0.0701 -0.0752 0.1880 -0.3827 66 N45 2pz -0.1457 0.0292 -0.5446 0.0545 0.2231 -0.0068 0.3103 0.6370 0.1806 -0.2958 67 N45 2pz -0.0781 0.5984 1.1113 -0.1795 -0.1052 0.1112 -0.1437 -0.5183 -0.4425 0.3504 68 N6 2py -0.0165 -0.0317 -0.1336 0.0430 -0.0527 -0.0520 0.0588 -0.5258 -0.6263 -0.3217 69 N6 2py -0.2533 -0.1798 -0.1723 0.0546 -0.2671 -0.0492 -0.0699 0.5515 0.6040 0.1821 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2601 1.2654 1.2873 1.2972 1.3123 1.3197 1.3363 1.4289 1.4645 2.2215 1 FE1 2py 0.0003 -0.0004 -0.0066 -0.0023 -0.0003 0.0056 0.0049 0.0386 0.0061 -0.0443 2 FE1 2py 0.0026 -0.0032 -0.0500 -0.0174 -0.0020 0.0433 0.0371 0.2968 0.0464 -0.3518 3 FE1 2py 0.0035 0.0064 0.0488 0.0303 0.0022 -0.0601 -0.0137 -0.2617 0.0096 0.4352 4 FE1 2py -0.0561 -0.0371 -0.0787 -0.0796 0.0251 0.2803 -0.1294 0.6085 -1.1222 -0.9554 5 FE1 2py 0.0424 0.0540 0.0363 -0.3160 -0.1489 -0.2302 -0.1925 0.0761 0.1511 -0.2810 6 FE1 3d2- -0.0876 0.0002 -0.2515 -0.0771 -0.0316 -0.0492 0.0691 0.0146 -0.0378 -0.0255 7 FE1 3d2- 0.1742 -0.0002 0.6151 0.2298 0.0894 0.0874 -0.1547 -0.2618 0.1826 0.1110 8 FE1 3d2- 0.2023 -0.0785 -1.0089 0.3088 0.2455 0.3850 0.3915 0.3433 0.3545 0.1792 9 FE1 3d1- -0.2221 -0.0277 -0.1992 -0.2387 -0.0889 0.1093 0.0859 0.0494 0.0297 -0.0526 10 FE1 3d1- 0.4710 0.0723 0.4631 0.5938 0.2052 -0.3623 -0.1751 -0.4535 0.0495 0.2357 11 FE1 3d1- -0.3446 0.0186 0.4210 -0.5787 -0.3623 -0.1211 0.1419 -0.0287 0.6837 0.2681 12 FE1 4f3- -0.0004 0.0089 0.0004 -0.0010 0.0016 0.0011 0.0007 -0.0002 0.0004 -0.0003 13 FE1 4f2- 0.0007 -0.0008 0.0037 0.0001 0.0003 0.0047 -0.0013 -0.0121 0.0087 0.0097 14 FE1 4f1- 0.0007 0.0004 0.0001 0.0007 0.0001 -0.0040 -0.0026 -0.0125 -0.0033 0.0100 15 FE2 2py -0.0009 0.0000 -0.0077 0.0007 0.0011 0.0058 0.0085 0.0443 0.0079 0.1151 16 FE2 2py -0.0071 0.0000 -0.0591 0.0052 0.0084 0.0452 0.0658 0.3451 0.0623 0.9266 17 FE2 2py 0.0149 0.0037 0.0488 -0.0132 -0.0141 -0.0628 -0.0656 -0.3280 -0.1172 -1.1659 18 FE2 2py 0.0065 -0.0353 0.0939 0.1057 0.0683 0.2205 0.0946 0.3650 1.2921 1.2404 19 FE2 2py -0.3310 0.0122 -0.2375 0.0563 0.0168 -0.1331 0.1266 0.1755 -0.0915 0.3799 20 FE2 3d2- -0.0340 0.0066 -0.0265 -0.0454 -0.0358 -0.0444 0.0540 0.0096 0.0388 0.0605 21 FE2 3d2- 0.1216 -0.0144 0.0924 0.1120 0.0922 0.0928 -0.2022 -0.1944 -0.2517 -0.1576 22 FE2 3d2- -0.1398 -0.0542 0.1432 -0.5985 -0.3240 0.3563 0.3199 0.4406 -0.2113 -0.4899 23 FE2 3d1- -0.0160 0.0081 0.0520 0.0043 -0.0080 -0.0669 -0.0291 -0.0458 -0.0085 -0.0127 24 FE2 3d1- 0.0094 -0.0313 -0.1575 0.0243 0.0490 0.2662 0.1333 0.3780 0.2418 0.0494 25 FE2 3d1- -0.1643 -0.0218 0.4694 -0.2395 -0.1602 0.1135 0.0560 -0.0703 0.6744 0.3496 26 FE2 4f3- -0.0011 0.0088 0.0002 0.0003 -0.0004 0.0014 0.0000 -0.0001 0.0003 0.0011 27 FE2 4f2- 0.0005 0.0009 -0.0022 0.0006 -0.0007 -0.0058 0.0029 0.0104 0.0143 0.0134 28 FE2 4f1- -0.0034 0.0002 -0.0001 -0.0009 -0.0009 -0.0042 -0.0009 -0.0144 -0.0027 -0.0026 29 H23 1s -0.2763 -0.0003 -0.7415 -0.5709 -0.2483 0.0803 0.4238 0.4228 0.0893 -0.1613 30 H23 1s 0.3752 -0.0774 1.4146 1.1985 0.6633 0.4837 -0.9341 1.2657 0.1669 -0.3681 31 O1 2py 0.0412 -0.6822 0.0613 -0.0842 0.1535 0.6612 -0.0254 -0.1421 -0.0010 -0.0063 32 O1 2py -0.0450 0.9433 -0.0471 0.0975 -0.2297 -1.0771 0.0406 0.1310 -0.0168 0.0123 33 O1 2py 0.0126 -0.5936 0.3555 0.2791 0.0510 0.1824 -0.4043 -0.5500 -0.0824 0.0212 34 O1 3d2- 0.0121 0.0216 0.0023 0.0254 -0.0096 -0.0730 -0.0030 -0.0058 -0.0076 -0.2117 35 O1 3d1- -0.0020 0.0020 0.0121 -0.0143 0.0055 0.0042 0.0000 0.0006 -0.0230 -0.4386 36 O23 1s 0.0386 0.0359 0.0664 0.0359 -0.0136 -0.1956 -0.0288 -0.1295 0.0012 0.3314 37 O23 1s -0.2415 0.0125 -0.2447 -0.2156 -0.0819 -0.0792 -0.0138 -0.3578 -0.0270 0.7325 38 O23 2px -0.0896 -0.8856 -0.1459 -0.1931 -0.0544 -0.9144 0.0841 -0.4795 -0.0961 0.1129 39 O23 2px -0.0692 1.1142 -0.1103 0.0636 0.0863 1.6229 0.0067 1.2261 0.2395 -0.2966 40 O23 2px 0.2421 -0.9793 0.0521 0.2719 -0.1590 -0.0187 0.0695 0.6599 0.1002 -0.1637 41 O23 2py -0.2158 0.5105 -0.2400 -0.2597 -0.1667 0.3165 0.0253 -1.1748 -0.1707 0.1862 42 O23 2py -0.0119 -0.7299 -0.1470 0.0196 0.1199 -0.0941 0.1705 2.4697 0.3894 -0.4826 43 O23 2py 0.2140 0.4260 0.8375 0.7087 0.5845 0.6834 -0.5421 -0.0443 -0.0319 -0.3191 44 O23 2pz -0.1830 -0.0068 -0.0525 0.1310 0.0420 -0.0272 0.2305 -0.2393 1.3776 0.0302 45 O23 2pz 0.0940 -0.0070 -0.2091 -0.5162 -0.1724 0.0824 -0.4094 0.4532 -2.6951 -0.5102 46 O23 2pz -0.6057 0.0154 0.9841 -0.1345 -0.2614 -0.0742 0.4710 -0.2323 0.7781 -1.1426 47 O23 3d2- -0.0076 -0.0063 -0.0718 -0.0371 -0.0073 -0.0099 0.0462 0.1098 0.0144 0.0234 48 O23 3d1- 0.0448 0.0012 0.0699 0.0535 0.0073 -0.0050 -0.0090 -0.0321 0.1716 -0.5181 49 O23 3d0 0.0357 -0.0055 0.0953 0.0705 0.0377 0.0261 -0.0605 -0.0944 -0.0167 0.2336 50 O23 3d1+ 0.0367 0.0060 0.0298 0.0302 0.0316 -0.0117 0.0020 -0.0195 0.1228 0.0300 51 O23 3d2+ 0.0176 -0.0070 0.0480 0.0358 0.0214 -0.0859 -0.0245 -0.0684 -0.0175 -0.0827 52 N12 1s -0.0113 0.0017 -0.0055 0.0157 0.0035 -0.0176 0.0093 -0.0200 -0.0128 0.0021 53 N12 2px 0.1085 -0.1917 -0.4471 0.9446 -0.5172 0.1805 -0.1143 -0.0433 -0.0524 -0.0194 54 N12 2px -0.0923 0.2291 0.6812 -0.7105 0.3510 -0.3361 -0.0088 -0.0487 -0.1835 0.0000 55 N12 2py 0.1683 0.1019 -0.0584 -0.3113 0.6269 -0.0332 -0.7524 0.0579 0.1566 0.0096 56 N12 2py -0.0253 -0.0898 0.2506 0.5451 -0.3988 -0.0753 0.7017 -0.2429 -0.2215 0.0031 57 N12 2pz 0.1013 0.0133 0.8035 -0.2080 -0.3296 0.0654 0.6991 0.0372 -0.0669 -0.0015 58 N12 2pz 0.0946 -0.0388 -0.6378 0.4885 0.4525 0.1346 -0.6298 -0.0555 -0.2800 -0.0631 59 N3 2py -0.0792 -0.0709 0.1944 -0.2660 -0.6710 -0.0062 -0.5641 0.0821 0.1433 0.0196 60 N3 2py 0.1039 0.0563 -0.3389 0.3460 0.5938 0.1348 0.5761 -0.0945 0.0312 0.0026 61 N45 1s 0.0136 0.0030 0.0098 0.0016 -0.0010 -0.0169 -0.0091 -0.0201 0.0047 -0.0014 62 N45 2px 0.0994 0.0310 0.0926 -0.0125 -0.2749 0.1123 -0.0738 -0.0180 0.0313 0.0426 63 N45 2px 0.0282 0.0647 -0.0899 0.2212 0.3527 -0.2884 -0.0224 -0.1402 0.1339 0.1309 64 N45 2py -0.8678 -0.0564 0.2453 0.1788 0.2586 0.0477 -0.0719 0.0910 -0.0958 0.0492 65 N45 2py 0.9080 0.0241 -0.1468 -0.1687 -0.2505 -0.1306 -0.0306 -0.2694 0.0814 -0.0662 66 N45 2pz -0.7553 -0.0086 0.3642 0.1705 0.0709 -0.0626 -0.1630 -0.0253 -0.0412 -0.0527 67 N45 2pz 0.5557 0.0327 -0.5774 -0.0891 -0.0329 -0.1068 0.1812 0.1153 -0.2816 -0.0473 68 N6 2py -0.3024 0.0212 -0.0268 0.2731 -0.0176 -0.0001 -0.0296 0.0619 -0.0666 -0.0049 69 N6 2py 0.2597 -0.0022 0.0642 -0.4414 -0.0690 0.1302 0.0622 -0.0185 -0.0839 -0.1626 Orbital 51 52 Energy 2.2367 2.2505 1 FE1 2py -0.0050 -0.0060 2 FE1 2py -0.0403 -0.0469 3 FE1 2py 0.0531 0.0517 4 FE1 2py -0.2110 0.1016 5 FE1 2py -0.0598 0.0267 6 FE1 3d2- -0.0174 0.0108 7 FE1 3d2- 0.0695 -0.0560 8 FE1 3d2- 0.1153 -0.1100 9 FE1 3d1- 0.0198 -0.0341 10 FE1 3d1- -0.0098 0.0477 11 FE1 3d1- 0.1530 -0.1751 12 FE1 4f3- -0.0044 -0.0032 13 FE1 4f2- 0.0078 -0.0085 14 FE1 4f1- 0.0037 -0.0039 15 FE2 2py 0.0179 -0.0067 16 FE2 2py 0.1442 -0.0536 17 FE2 2py -0.1789 0.0618 18 FE2 2py 0.1278 0.0595 19 FE2 2py 0.0327 0.0269 20 FE2 3d2- -0.0041 0.0111 21 FE2 3d2- 0.0269 -0.0543 22 FE2 3d2- 0.0284 -0.1204 23 FE2 3d1- -0.0240 0.0267 24 FE2 3d1- 0.0433 -0.0349 25 FE2 3d1- -0.0321 0.1251 26 FE2 4f3- -0.0046 -0.0034 27 FE2 4f2- -0.0051 0.0093 28 FE2 4f1- 0.0024 -0.0046 29 H23 1s -0.0028 -0.0033 30 H23 1s 0.2200 -0.3560 31 O1 2py 0.0081 0.0125 32 O1 2py 0.0142 -0.0385 33 O1 2py -0.1518 0.0121 34 O1 3d2- 0.7850 -0.0944 35 O1 3d1- -0.0296 0.0152 36 O23 1s -0.7348 1.0898 37 O23 1s -1.0806 1.6391 38 O23 2px 0.0449 -0.0289 39 O23 2px -0.0446 0.0561 40 O23 2px -0.0241 -0.3358 41 O23 2py 0.0452 -0.0623 42 O23 2py -0.0502 0.0256 43 O23 2py 0.2223 -0.1620 44 O23 2pz 0.0114 -0.0085 45 O23 2pz -0.0886 0.0177 46 O23 2pz -0.1430 -0.0226 47 O23 3d2- -0.0852 -0.8943 48 O23 3d1- -0.0875 -0.0432 49 O23 3d0 0.3674 -0.5526 50 O23 3d1+ 0.0401 0.0458 51 O23 3d2+ -0.6692 -0.7428 52 N12 1s 0.0010 -0.0010 53 N12 2px -0.0125 -0.0079 54 N12 2px 0.0066 0.0436 55 N12 2py 0.0173 -0.0125 56 N12 2py -0.0324 0.0151 57 N12 2pz 0.0162 -0.0263 58 N12 2pz -0.0751 0.1055 59 N3 2py 0.0011 -0.0111 60 N3 2py 0.0320 0.0053 61 N45 1s 0.0011 -0.0020 62 N45 2px -0.0035 -0.0136 63 N45 2px 0.0252 0.0532 64 N45 2py 0.0247 -0.0125 65 N45 2py -0.0424 0.0080 66 N45 2pz -0.0242 0.0270 67 N45 2pz 0.0449 -0.0830 68 N6 2py -0.0049 -0.0100 69 N6 2py 0.0147 0.0009 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.129233 0.016701 1829 u2du20 2du0 -0.050142 0.002514 1858 u2du20 udud -0.570649 0.325641 1860 u2du20 uudd -0.200419 0.040168 1869 u2du20 0du2 0.057201 0.003272 2062 2uud20 udud 0.074385 0.005533 2113 u2ud20 udud -0.329692 0.108697 2115 u2ud20 uudd -0.115835 0.013418 2470 uud220 udud 0.414472 0.171787 2472 uud220 uudd 0.145578 0.021193 3114 u2dudu d2u0 -0.140273 0.019677 3116 u2dudu u2d0 0.080981 0.006558 3289 u2uddu d2u0 -0.080899 0.006545 3534 uud2du d2u0 0.101838 0.010371 3536 uud2du u2d0 -0.058792 0.003456 4480 2uuu20 ddud -0.052987 0.002808 4502 u2uu20 ddud 0.234403 0.054945 4505 u2uu20 dudd 0.083676 0.007002 4506 u2uu20 uddd 0.190962 0.036466 4546 uuu220 ddud 0.148095 0.021932 4549 uuu220 dudd 0.052869 0.002795 4550 uuu220 uddd 0.120648 0.014556 4686 u22u0d udud 0.054750 0.002998 5120 u2duud d2u0 0.080991 0.006559 5124 u2duuu d2d0 -0.066138 0.004374 5732 uud2ud d2u0 -0.058901 0.003469 5936 u2uudd d2u0 0.066131 0.004373 5940 u2uudu d2d0 -0.053978 0.002914 7132 u2du02 udud 0.075831 0.005750 7744 uud202 udud -0.055111 0.003037 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16928.5020898.52 Integral section 0.00 0.00 Orbital transfm. 16.90 16.99 3-part. density 1143.73 1143.90 Integral section 1.05 2.01 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .60E+09 .19E+09 CPU sec: 1361.7 1299.8 2661.5 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .32E+05 CPU sec: 0.1 0.1 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+06 .10E+03 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .12E+10 .15E+09 CPU sec: 1365.6 1275.8 2641.4 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .34E+07 .56E+06 CPU sec: 3.0 2.2 5.2 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: *** 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: *** 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .10E+07 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 32. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.4 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.4 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2730.6 2578.1 5308.7 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007731-0.052104-0.014670-0.169951-0.149246-0.074562-0.246630-0.754455-1.469350 0.012325 2 -0.008116-0.052281-0.014858-0.169992-0.149504-0.074781-0.247147-0.754795-1.471474 0.003266 3 -0.008114-0.052267-0.014857-0.170011-0.149463-0.074778-0.247137-0.754739-1.471366 0.000710 4 -0.008124-0.052253-0.014850-0.170035-0.149444-0.074776-0.247119-0.754711-1.471313 0.000648 5 -0.008124-0.052258-0.014852-0.170029-0.149454-0.074777-0.247124-0.754725-1.471343 0.000049 6 -0.008124-0.052258-0.014852-0.170027-0.149454-0.074776-0.247124-0.754725-1.471340 0.000012 7 -0.008124-0.052258-0.014852-0.170027-0.149454-0.074777-0.247124-0.754725-1.471340 0.000003 8 -0.008124-0.052258-0.014852-0.170027-0.149454-0.074777-0.247124-0.754725-1.471340 0.000001 9 -0.008124-0.052258-0.014852-0.170027-0.149454-0.074777-0.247124-0.754725-1.471340 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00279770 -0.00532598 -0.00812368 VJTIP -0.00955568 -0.00407415 -0.01362984 VJTIM -0.00694231 -0.03168572 -0.03862803 ATVX -0.01033227 -0.00451964 -0.01485191 AIVX -0.10430835 -0.06571902 -0.17002737 VJAIP -0.04195179 -0.03785441 -0.07980620 VJAIM -0.03576658 -0.03388130 -0.06964788 BVATP -0.01468362 -0.00546740 -0.02015102 BVATM -0.01770871 -0.03691682 -0.05462553 BJATP -0.07896780 -0.03669238 -0.11566019 BJATM -0.08342288 -0.04804066 -0.13146355 BJAIP -0.30878447 -0.18040434 -0.48918881 BJAIM -0.12665983 -0.13887655 -0.26553638 Summed: -0.84188199 -0.62945839 -1.47134039 Reference energy: -303.5111248946 E2 (Non-variational): -1.4713403888 Shift correction: -0.0267075895 E2 (Variational): -1.4980479783 Total energy: -305.0091728729 Residual norm: 0.0000000932 Reference weight: 0.73169 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0896284615 One Inactive Excited: -0.4252747797 Two Inactive Excited: -0.9564371476 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.01032148 0.00001578 -0.00000108 0.00000000 VJTU 1 Mu1.0002 In1.007 0.04993479 0.00003805 -0.00001032 0.00000000 VJTU 1 Mu1.0003 In1.007 0.11002942 0.00002652 -0.00001527 0.00000000 VJTU 1 Mu1.0004 In1.007 0.15015229 0.00015991 -0.00013110 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.17599585 0.00003918 -0.00003627 0.00000000 VJTU 1 Mu1.0006 In1.007 0.22690116 0.00001280 -0.00001757 0.00000000 VJTU 1 Mu1.0007 In1.007 0.23099033 0.00001791 -0.00001392 0.00000000 VJTU 1 Mu1.0008 In1.007 0.24525967 0.00000100 -0.00000261 0.00000000 VJTU 1 Mu1.0009 In1.007 0.26154735 0.00001754 -0.00000851 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26889142 0.00002461 0.00002400 0.00000000 VJTU 1 Mu1.0011 In1.007 0.28229388 -0.00000662 0.00003383 0.00000000 VJTU 1 Mu1.0012 In1.007 0.28467198 -0.00023103 0.00024927 -0.00000006 VJTU 1 Mu1.0013 In1.007 0.28649813 -0.00006472 0.00007161 0.00000000 VJTU 1 Mu1.0014 In1.007 0.29109914 -0.00001142 0.00002386 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.01328683 -0.00000885 -0.00000078 0.00000000 VJTU 1 Mu1.0002 In1.008 0.02632648 0.00003678 -0.00000559 0.00000000 VJTU 1 Mu1.0003 In1.008 0.08642112 0.00000985 -0.00000530 0.00000000 VJTU 1 Mu1.0004 In1.008 0.12654399 0.00013295 -0.00010923 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.15238755 0.00003441 -0.00003558 0.00000000 VJTU 1 Mu1.0006 In1.008 0.20329285 0.00001461 -0.00002181 0.00000000 VJTU 1 Mu1.0007 In1.008 0.20738202 0.00003117 -0.00003425 0.00000000 VJTU 1 Mu1.0008 In1.008 0.22165136 -0.00002170 0.00001002 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23793904 -0.00000076 -0.00000179 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24528312 -0.00008593 0.00006583 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.25868558 0.00003507 -0.00003139 0.00000000 VJTU 1 Mu1.0012 In1.008 0.26106368 -0.00010852 0.00007787 -0.00000001 VJTU 1 Mu1.0013 In1.008 0.26288983 -0.00003673 0.00004563 0.00000000 VJTU 1 Mu1.0014 In1.008 0.26749083 0.00001265 -0.00000620 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27848592 -0.00002402 0.00002473 0.00000000 VJTU 1 Mu1.0016 In1.008 0.29233435 0.00003480 -0.00004691 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29599701 -0.00012665 0.00025146 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.57499571 -0.00006175 -0.00007090 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.53538240 -0.00022408 -0.00026133 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.47528776 -0.00014221 -0.00019797 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.43516489 -0.00080046 -0.00102772 0.00000082 VJTU 1 Mu1.0005 In1.009 -0.40932133 -0.00023537 -0.00028329 0.00000007 VJTU 1 Mu1.0006 In1.009 -0.35841602 -0.00001403 -0.00007455 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.35432685 -0.00003037 -0.00020691 0.00000001 VJTU 1 Mu1.0008 In1.009 -0.34005751 0.00006028 0.00003173 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32376984 -0.00000522 0.00000061 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31642576 0.00009031 0.00010366 0.00000001 VJTU 1 Mu1.0011 In1.009 -0.30302330 -0.00017967 -0.00025699 0.00000005 VJTU 1 Mu1.0012 In1.009 -0.30064520 0.00059994 0.00056357 0.00000034 VJTU 1 Mu1.0013 In1.009 -0.29881905 0.00008434 -0.00010689 -0.00000001 VJTU 1 Mu1.0014 In1.009 -0.29421805 -0.00006076 -0.00006454 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.28322296 -0.00005684 -0.00005436 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.26937453 0.00002843 0.00000871 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26571187 0.00010853 0.00013345 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25703228 -0.00007190 0.00006190 0.00000000 VJTU 1 Mu1.0019 In1.009 -0.25324698 0.00009518 0.00010822 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24255443 -0.00006451 -0.00007094 0.00000000 VJTU 1 Mu1.0021 In1.009 -0.23979080 -0.00002169 0.00002655 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23650435 0.00000245 0.00000357 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23569422 0.00021132 -0.00005175 -0.00000001 VJTU 1 Mu1.0024 In1.009 -0.23307997 -0.00001379 0.00002124 0.00000000 VJTU 1 Mu1.0025 In1.009 -0.22745970 -0.00032239 0.00000186 0.00000000 VJTU 1 Mu1.0026 In1.009 -0.22371513 -0.00055581 -0.00015285 0.00000008 VJTU 1 Mu1.0027 In1.009 -0.20707822 0.00002040 0.00003260 0.00000000 VJTU 1 Mu1.0028 In1.009 -0.20215892 -0.00041562 -0.00026492 0.00000011 VJTU 1 Mu1.0029 In1.009 -0.19863856 -0.00002558 -0.00004774 0.00000000 VJTU 1 Mu1.0030 In1.009 -0.19343684 -0.00002303 -0.00004238 0.00000000 VJTU 1 Mu1.0031 In1.009 -0.19111908 -0.00007478 -0.00007721 0.00000001 VJTU 1 Mu1.0032 In1.009 -0.19000745 0.00001353 0.00002027 0.00000000 VJTU 1 Mu1.0033 In1.009 -0.18716722 -0.00007419 -0.00006053 0.00000000 VJTU 1 Mu1.0034 In1.009 -0.18321789 0.00003674 0.00007991 0.00000000 VJTU 1 Mu1.0035 In1.009 -0.17145024 0.00000500 -0.00000774 0.00000000 VJTU 1 Mu1.0036 In1.009 -0.17058150 0.00000412 0.00000212 0.00000000 VJTU 1 Mu1.0037 In1.009 -0.15382529 0.00002449 0.00003263 0.00000000 VJTU 1 Mu1.0038 In1.009 -0.14937813 -0.00002138 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In1.016 0.08865062 -0.00046466 0.00018452 -0.00000009 VJTIP 2 Mu2.0009 In2.004 In1.016 0.15296475 -0.00083983 0.00032047 -0.00000027 VJTIP 2 Mu2.0010 In2.004 In1.016 0.17630077 -0.00028199 0.00010262 -0.00000003 VJTIP 2 Mu2.0011 In2.004 In1.016 0.25158233 -0.00004474 0.00037051 -0.00000002 VJTIP 2 Mu2.0012 In2.004 In1.016 0.29838373 -0.00040690 0.00029812 -0.00000012 VJTIP 2 Mu2.0001 In2.004 In1.017 -0.47998019 0.00005998 0.00007742 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.017 -0.43122856 -0.00000324 -0.00008813 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.017 -0.38700706 -0.00014503 -0.00018563 0.00000003 VJTIP 2 Mu2.0004 In2.004 In1.017 -0.33725245 0.00017303 0.00023997 0.00000004 VJTIP 2 Mu2.0005 In2.004 In1.017 -0.27108174 0.00017749 0.00017532 0.00000003 VJTIP 2 Mu2.0006 In2.004 In1.017 -0.22269307 -0.00015246 -0.00002446 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.017 -0.00288730 0.00159423 0.00002580 0.00000004 VJTIP 2 Mu2.0008 In2.004 In1.017 0.07606526 -0.00026573 0.00010553 -0.00000003 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0.00042175 -0.00032564 -0.00000014 VJTIP 2 Mu2.0008 In2.005 In1.009 0.26014739 -0.00020748 0.00015862 -0.00000003 VJTIP 2 Mu2.0001 In2.005 In1.010 -0.37295811 -0.00006419 -0.00005781 0.00000000 VJTIP 2 Mu2.0002 In2.005 In1.010 -0.32420648 -0.00032442 -0.00041056 0.00000013 VJTIP 2 Mu2.0003 In2.005 In1.010 -0.27998498 0.00000851 0.00005085 0.00000000 VJTIP 2 Mu2.0004 In2.005 In1.010 -0.23023036 -0.00003904 -0.00002920 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.010 -0.16405966 -0.00013824 -0.00014007 0.00000002 VJTIP 2 Mu2.0006 In2.005 In1.010 -0.11567099 -0.00013545 -0.00015503 0.00000002 VJTIP 2 Mu2.0007 In2.005 In1.010 0.10413478 -0.00043838 0.00024323 -0.00000011 VJTIP 2 Mu2.0008 In2.005 In1.010 0.18308734 -0.00011121 0.00008130 -0.00000001 VJTIP 2 Mu2.0009 In2.005 In1.010 0.24740147 -0.00001009 -0.00009426 0.00000000 VJTIP 2 Mu2.0010 In2.005 In1.010 0.27073749 0.00000139 -0.00002137 0.00000000 VJTIP 2 Mu2.0001 In2.005 In1.011 -0.38655973 0.00005918 0.00010292 0.00000001 VJTIP 2 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0.00005427 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.012 -0.24726412 -0.00018888 -0.00021797 0.00000004 VJTIP 2 Mu2.0006 In2.005 In1.012 -0.19887545 -0.00006746 -0.00009984 0.00000001 VJTIP 2 Mu2.0007 In2.005 In1.012 0.02093032 0.00012853 -0.00001390 0.00000000 VJTIP 2 Mu2.0008 In2.005 In1.012 0.09988288 -0.00031219 0.00017210 -0.00000005 VJTIP 2 Mu2.0009 In2.005 In1.012 0.16419701 -0.00109068 0.00089395 -0.00000098 VJTIP 2 Mu2.0010 In2.005 In1.012 0.18753303 -0.00040094 0.00036186 -0.00000015 VJTIP 2 Mu2.0011 In2.005 In1.012 0.26281459 0.00006880 -0.00004991 0.00000000 VJTIP 2 Mu2.0001 In2.005 In1.013 -0.46697703 -0.00011230 -0.00016091 0.00000002 VJTIP 2 Mu2.0002 In2.005 In1.013 -0.41822540 -0.00022592 -0.00032524 0.00000007 VJTIP 2 Mu2.0003 In2.005 In1.013 -0.37400390 0.00008894 0.00012857 0.00000001 VJTIP 2 Mu2.0004 In2.005 In1.013 -0.32424928 -0.00004822 -0.00005728 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.013 -0.25807858 -0.00003193 -0.00003858 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.013 -0.20968991 -0.00006951 -0.00015140 0.00000001 VJTIP 2 Mu2.0007 In2.005 In1.013 0.01011587 -0.00016604 0.00001082 0.00000000 VJTIP 2 Mu2.0008 In2.005 In1.013 0.08906842 -0.00015270 0.00008860 -0.00000001 VJTIP 2 Mu2.0009 In2.005 In1.013 0.15338256 -0.00080245 0.00077797 -0.00000062 VJTIP 2 Mu2.0010 In2.005 In1.013 0.17671857 -0.00025715 0.00029464 -0.00000008 VJTIP 2 Mu2.0011 In2.005 In1.013 0.25200014 -0.00006944 0.00014228 -0.00000001 VJTIP 2 Mu2.0012 In2.005 In1.013 0.29880154 -0.00077338 0.00106368 -0.00000082 VJTIP 2 Mu2.0001 In2.005 In1.014 -0.49906971 -0.00013100 -0.00024046 0.00000003 VJTIP 2 Mu2.0002 In2.005 In1.014 -0.45031807 0.00001214 0.00001133 0.00000000 VJTIP 2 Mu2.0003 In2.005 In1.014 -0.40609658 -0.00012719 -0.00013373 0.00000002 VJTIP 2 Mu2.0004 In2.005 In1.014 -0.35634196 0.00000612 -0.00000343 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.014 -0.29017126 -0.00004238 0.00010252 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.014 -0.24178259 -0.00034105 -0.00045437 0.00000015 VJTIP 2 Mu2.0007 In2.005 In1.014 -0.02197681 0.00125087 0.00014319 0.00000018 VJTIP 2 Mu2.0008 In2.005 In1.014 0.05697575 0.00026157 -0.00007593 -0.00000002 VJTIP 2 Mu2.0009 In2.005 In1.014 0.12128988 0.00076216 -0.00038654 -0.00000029 VJTIP 2 Mu2.0010 In2.005 In1.014 0.14462590 0.00025522 -0.00012651 -0.00000003 VJTIP 2 Mu2.0011 In2.005 In1.014 0.21990746 0.00001730 0.00002832 0.00000000 VJTIP 2 Mu2.0012 In2.005 In1.014 0.26670886 0.00033134 -0.00024956 -0.00000008 VJTIP 2 Mu2.0013 In2.005 In1.014 0.28827637 -0.00216637 0.00302178 -0.00000655 VJTIP 2 Mu2.0001 In2.005 In1.015 -0.51107716 0.00009493 0.00016521 0.00000002 VJTIP 2 Mu2.0002 In2.005 In1.015 -0.46232552 -0.00010925 -0.00014724 0.00000002 VJTIP 2 Mu2.0003 In2.005 In1.015 -0.41810403 -0.00011025 -0.00016387 0.00000002 VJTIP 2 Mu2.0004 In2.005 In1.015 -0.36834941 0.00003846 0.00001893 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.015 -0.30217871 0.00007833 0.00004142 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.015 -0.25379004 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In2.005 In1.016 -0.28415992 -0.00041463 -0.00064424 0.00000027 VJTIP 2 Mu2.0007 In2.005 In1.016 -0.06435415 0.00010290 0.00003192 0.00000000 VJTIP 2 Mu2.0008 In2.005 In1.016 0.01459841 -0.00053259 0.00003807 -0.00000002 VJTIP 2 Mu2.0009 In2.005 In1.016 0.07891254 -0.00137702 0.00045670 -0.00000063 VJTIP 2 Mu2.0010 In2.005 In1.016 0.10224856 -0.00050062 0.00022237 -0.00000011 VJTIP 2 Mu2.0011 In2.005 In1.016 0.17753012 0.00006980 0.00001065 0.00000000 VJTIP 2 Mu2.0012 In2.005 In1.016 0.22433152 0.00009256 -0.00033813 -0.00000003 VJTIP 2 Mu2.0013 In2.005 In1.016 0.24589903 -0.00064519 0.00072479 -0.00000047 VJTIP 2 Mu2.0014 In2.005 In1.016 0.28060732 0.00019257 -0.00065482 -0.00000013 VJTIP 2 Mu2.0015 In2.005 In1.016 0.29086400 -0.00014111 0.00007881 -0.00000001 VJTIP 2 Mu2.0001 In2.005 In1.017 -0.55403240 -0.00006351 -0.00006641 0.00000000 VJTIP 2 Mu2.0002 In2.005 In1.017 -0.50528077 -0.00013219 -0.00009197 0.00000001 VJTIP 2 Mu2.0003 In2.005 In1.017 -0.46105927 0.00010058 0.00017126 0.00000002 VJTIP 2 Mu2.0004 In2.005 In1.017 -0.41130466 0.00007890 0.00010178 0.00000001 VJTIP 2 Mu2.0005 In2.005 In1.017 -0.34513395 -0.00030312 -0.00042898 0.00000013 VJTIP 2 Mu2.0006 In2.005 In1.017 -0.29674528 0.00040851 0.00072598 0.00000030 VJTIP 2 Mu2.0007 In2.005 In1.017 -0.07693951 0.00121863 0.00048480 0.00000059 VJTIP 2 Mu2.0008 In2.005 In1.017 0.00201305 -0.00020157 0.00000184 0.00000000 VJTIP 2 Mu2.0009 In2.005 In1.017 0.06632718 -0.00050396 0.00013044 -0.00000007 VJTIP 2 Mu2.0010 In2.005 In1.017 0.08966320 -0.00019851 0.00006469 -0.00000001 VJTIP 2 Mu2.0011 In2.005 In1.017 0.16494476 0.00006663 -0.00010850 -0.00000001 VJTIP 2 Mu2.0012 In2.005 In1.017 0.21174616 0.00028730 -0.00012280 -0.00000004 VJTIP 2 Mu2.0013 In2.005 In1.017 0.23331367 -0.00189475 0.00226161 -0.00000429 VJTIP 2 Mu2.0014 In2.005 In1.017 0.26802196 0.00039524 0.00010585 0.00000004 VJTIP 2 Mu2.0015 In2.005 In1.017 0.27827864 -0.00000682 0.00017225 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.007 0.23900943 0.00025404 -0.00035632 -0.00000009 VJTIP 2 Mu2.0002 In2.006 In1.007 0.28776106 0.00063158 -0.00088729 -0.00000056 VJTIP 2 Mu2.0001 In2.006 In1.008 0.21540112 -0.00023180 0.00028461 -0.00000007 VJTIP 2 Mu2.0002 In2.006 In1.008 0.26415276 -0.00075134 0.00100941 -0.00000076 VJTIP 2 Mu2.0001 In2.006 In1.009 -0.34630775 0.00002969 0.00005281 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.009 -0.29755612 -0.00022372 -0.00026970 0.00000006 VJTIP 2 Mu2.0003 In2.006 In1.009 -0.25333462 -0.00004909 -0.00006345 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.009 -0.20358001 -0.00025489 -0.00027621 0.00000007 VJTIP 2 Mu2.0005 In2.006 In1.009 -0.13740930 0.00043217 0.00034932 0.00000015 VJTIP 2 Mu2.0006 In2.006 In1.009 -0.08902063 0.00034817 0.00019137 0.00000007 VJTIP 2 Mu2.0007 In2.006 In1.009 0.13078514 -0.00001892 0.00003499 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.009 0.20973770 -0.00000979 -0.00003915 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.009 0.27405183 0.00007683 -0.00028329 -0.00000002 VJTIP 2 Mu2.0010 In2.006 In1.009 0.29738785 -0.00000096 -0.00002897 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.010 -0.42336780 -0.00016937 -0.00026177 0.00000004 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.37461617 -0.00064215 -0.00090336 0.00000058 VJTIP 2 Mu2.0003 In2.006 In1.010 -0.33039467 -0.00011088 -0.00016726 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.010 -0.28064005 0.00024870 0.00030629 0.00000008 VJTIP 2 Mu2.0005 In2.006 In1.010 -0.21446935 -0.00069346 -0.00075856 0.00000053 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.16608068 0.00045406 0.00036175 0.00000016 VJTIP 2 Mu2.0007 In2.006 In1.010 0.05372509 -0.00033494 0.00010123 -0.00000003 VJTIP 2 Mu2.0008 In2.006 In1.010 0.13267765 0.00009359 -0.00006241 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.010 0.19699178 0.00103230 -0.00089094 -0.00000092 VJTIP 2 Mu2.0010 In2.006 In1.010 0.22032780 0.00037391 -0.00029632 -0.00000011 VJTIP 2 Mu2.0011 In2.006 In1.010 0.29560937 -0.00008339 -0.00021806 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.43696942 0.00001929 -0.00005414 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.38821779 0.00024733 0.00033978 0.00000008 VJTIP 2 Mu2.0003 In2.006 In1.011 -0.34399629 0.00028796 0.00025606 0.00000007 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.29424167 -0.00077116 -0.00095213 0.00000073 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.22807097 -0.00008882 -0.00009631 0.00000001 VJTIP 2 Mu2.0006 In2.006 In1.011 -0.17968230 0.00047632 0.00046136 0.00000022 VJTIP 2 Mu2.0007 In2.006 In1.011 0.04012347 0.00055707 -0.00013350 -0.00000007 VJTIP 2 Mu2.0008 In2.006 In1.011 0.11907603 -0.00013181 0.00008185 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.011 0.18339016 -0.00060524 0.00043426 -0.00000026 VJTIP 2 Mu2.0010 In2.006 In1.011 0.20672618 -0.00024182 0.00018959 -0.00000005 VJTIP 2 Mu2.0011 In2.006 In1.011 0.28200775 0.00009453 0.00010535 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.012 -0.50657226 -0.00009289 -0.00016373 0.00000002 VJTIP 2 Mu2.0002 In2.006 In1.012 -0.45782063 -0.00038391 -0.00054882 0.00000021 VJTIP 2 Mu2.0003 In2.006 In1.012 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2 Mu2.0003 In2.006 In1.013 -0.42441359 -0.00009145 -0.00008941 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.37465897 0.00052926 0.00067232 0.00000036 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.30848827 0.00084970 0.00114596 0.00000097 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.26009960 -0.00026355 -0.00029075 0.00000008 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.04029382 -0.00023866 -0.00006344 0.00000002 VJTIP 2 Mu2.0008 In2.006 In1.013 0.03865873 -0.00013955 0.00004033 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.013 0.10297287 -0.00136141 0.00091884 -0.00000125 VJTIP 2 Mu2.0010 In2.006 In1.013 0.12630888 -0.00050924 0.00053281 -0.00000027 VJTIP 2 Mu2.0011 In2.006 In1.013 0.20159045 0.00009505 -0.00030490 -0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.013 0.24839185 0.00060959 -0.00071915 -0.00000044 VJTIP 2 Mu2.0013 In2.006 In1.013 0.26995935 -0.00400501 0.00515274 -0.00002064 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.54947940 -0.00032447 -0.00053545 0.00000017 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.50072776 -0.00012911 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0.28283165 -0.00008769 -0.00001914 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56148685 0.00021545 0.00028412 0.00000006 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51273522 0.00008596 0.00007253 0.00000001 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.46851372 -0.00012715 -0.00017774 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.41875910 -0.00034974 -0.00038887 0.00000014 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35258840 -0.00086642 -0.00124342 0.00000108 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30419973 0.00040582 0.00040380 0.00000016 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.08439395 -0.00057857 -0.00026789 0.00000015 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.00544140 -0.00017333 -0.00000488 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.05887274 -0.00014282 0.00000426 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08220875 -0.00005922 -0.00003524 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.15749032 0.00003338 -0.00008637 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.20429172 -0.00011671 0.00004516 -0.00000001 VJTIP 2 Mu2.0013 In2.006 In1.015 0.22585922 0.00090223 -0.00115203 -0.00000104 VJTIP 2 Mu2.0014 In2.006 In1.015 0.26056752 -0.00005233 0.00012601 -0.00000001 VJTIP 2 Mu2.0015 In2.006 In1.015 0.27082420 0.00001521 0.00001075 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.59185674 0.00028609 0.00035614 0.00000010 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54310510 0.00038842 0.00041619 0.00000016 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.49888360 0.00035309 0.00042880 0.00000015 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.44912899 -0.00001836 -0.00002566 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.38295829 -0.00134845 -0.00188247 0.00000254 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33456961 0.00049727 0.00048717 0.00000024 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.11476384 -0.00004797 -0.00001336 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.03581128 -0.00036998 -0.00007325 0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.016 0.02850285 -0.00072587 0.00010126 -0.00000007 VJTIP 2 Mu2.0010 In2.006 In1.016 0.05183887 -0.00024587 0.00007268 -0.00000002 VJTIP 2 Mu2.0011 In2.006 In1.016 0.12712043 0.00000484 -0.00009442 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.17392183 -0.00042916 0.00034085 -0.00000015 VJTIP 2 Mu2.0013 In2.006 In1.016 0.19548934 0.00312000 -0.00345805 -0.00001079 VJTIP 2 Mu2.0014 In2.006 In1.016 0.23019763 -0.00035885 0.00025642 -0.00000009 VJTIP 2 Mu2.0015 In2.006 In1.016 0.24045431 -0.00023336 0.00024069 -0.00000006 VJTIP 2 Mu2.0016 In2.006 In1.016 0.28905742 -0.00003742 0.00001151 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60444209 -0.00018068 -0.00025546 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55569046 -0.00031457 -0.00029155 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.51146896 0.00063628 0.00079656 0.00000051 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.46171435 -0.00055967 -0.00078545 0.00000044 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.39554364 -0.00031696 -0.00039364 0.00000012 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.34715497 0.00071629 0.00094720 0.00000068 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.12734920 0.00103840 0.00071350 0.00000074 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.04839664 -0.00016161 -0.00004912 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.01591749 -0.00055085 0.00005369 -0.00000003 VJTIP 2 Mu2.0010 In2.006 In1.017 0.03925351 -0.00019628 0.00003956 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 0.11453507 -0.00001161 0.00017425 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.16133647 -0.00039477 0.00043934 -0.00000017 VJTIP 2 Mu2.0013 In2.006 In1.017 0.18290398 0.00302320 -0.00311031 -0.00000940 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21761227 -0.00030838 0.00059740 -0.00000018 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22786895 -0.00026274 0.00037711 -0.00000010 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27647206 -0.00000628 0.00000448 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23216920 0.00034446 -0.00043945 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28092083 0.00121667 -0.00168142 -0.00000205 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20856089 -0.00017969 0.00020924 -0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25731253 -0.00052693 0.00070301 -0.00000037 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35314798 -0.00015307 -0.00018581 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30439635 -0.00081420 -0.00096533 0.00000079 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.26017485 0.00001097 -0.00003045 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.21042024 0.00054846 0.00060175 0.00000033 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14424953 0.00002211 0.00000583 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09586086 0.00030836 0.00017541 0.00000005 VJTIP 2 Mu2.0007 In2.007 In1.009 0.12394491 -0.00009757 -0.00000252 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.20289747 0.00040924 -0.00039019 -0.00000016 VJTIP 2 Mu2.0009 In2.007 In1.009 0.26721160 0.00158271 -0.00172870 -0.00000274 VJTIP 2 Mu2.0010 In2.007 In1.009 0.29054762 0.00055554 -0.00063813 -0.00000035 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.43020803 -0.00028970 -0.00034056 0.00000010 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.38145640 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Mu2.0004 In2.007 In1.011 -0.30108190 0.00161667 0.00209677 0.00000339 VJTIP 2 Mu2.0005 In2.007 In1.011 -0.23491120 0.00001331 0.00001073 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.011 -0.18652253 -0.00028500 -0.00032060 0.00000009 VJTIP 2 Mu2.0007 In2.007 In1.011 0.03328325 -0.00056949 0.00010352 -0.00000006 VJTIP 2 Mu2.0008 In2.007 In1.011 0.11223580 -0.00006035 0.00005365 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.17654994 -0.00064384 0.00061034 -0.00000039 VJTIP 2 Mu2.0010 In2.007 In1.011 0.19988595 -0.00023865 0.00020536 -0.00000005 VJTIP 2 Mu2.0011 In2.007 In1.011 0.27516752 0.00003291 0.00008865 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.012 -0.51341249 -0.00020115 -0.00024355 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.012 -0.46466086 -0.00081427 -0.00113002 0.00000092 VJTIP 2 Mu2.0003 In2.007 In1.012 -0.42043936 -0.00027661 -0.00036704 0.00000010 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.37068474 0.00072922 0.00100940 0.00000074 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30451404 0.00003752 0.00000128 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25612537 -0.00059497 -0.00065503 0.00000039 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.03631960 -0.00051330 -0.00011790 0.00000006 VJTIP 2 Mu2.0008 In2.007 In1.012 0.04263296 -0.00019393 0.00006929 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.012 0.10694709 -0.00160550 0.00120749 -0.00000194 VJTIP 2 Mu2.0010 In2.007 In1.012 0.13028311 -0.00057638 0.00054602 -0.00000031 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20556467 0.00004693 -0.00015616 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25236607 0.00017946 -0.00025973 -0.00000005 VJTIP 2 Mu2.0013 In2.007 In1.012 0.27393358 -0.00105148 0.00119264 -0.00000125 VJTIP 2 Mu2.0001 In2.007 In1.013 -0.52422695 -0.00015149 -0.00026767 0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.013 -0.47547532 -0.00039572 -0.00059090 0.00000023 VJTIP 2 Mu2.0003 In2.007 In1.013 -0.43125382 0.00034038 0.00037576 0.00000013 VJTIP 2 Mu2.0004 In2.007 In1.013 -0.38149920 -0.00097098 -0.00130299 0.00000127 VJTIP 2 Mu2.0005 In2.007 In1.013 -0.31532850 -0.00007926 -0.00015050 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.013 -0.26693983 0.00074648 0.00094193 0.00000070 VJTIP 2 Mu2.0007 In2.007 In1.013 -0.04713405 0.00040064 0.00012435 0.00000005 VJTIP 2 Mu2.0008 In2.007 In1.013 0.03181850 -0.00022776 0.00005024 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.013 0.09613264 -0.00092055 0.00056597 -0.00000052 VJTIP 2 Mu2.0010 In2.007 In1.013 0.11946865 -0.00033690 0.00036347 -0.00000012 VJTIP 2 Mu2.0011 In2.007 In1.013 0.19475022 0.00003013 -0.00025802 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.013 0.24155162 0.00000918 -0.00001461 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.013 0.26311912 0.00012298 -0.00024368 -0.00000003 VJTIP 2 Mu2.0014 In2.007 In1.013 0.29782742 0.00014473 0.00044831 0.00000006 VJTIP 2 Mu2.0001 In2.007 In1.014 -0.55631963 0.00013352 0.00010898 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.50756799 0.00007532 0.00009020 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.46334650 -0.00109244 -0.00155139 0.00000169 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.41359188 0.00141990 0.00199668 0.00000284 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.34742118 -0.00052789 -0.00088553 0.00000047 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.29903250 -0.00042558 -0.00043289 0.00000018 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.07922673 -0.00143681 -0.00063494 0.00000091 VJTIP 2 Mu2.0008 In2.007 In1.014 -0.00027417 0.00003816 0.00000015 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.06403996 0.00032549 -0.00021205 -0.00000007 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08737598 0.00010197 -0.00002294 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.16265754 0.00004723 -0.00030511 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.014 0.20945894 0.00004178 -0.00053167 -0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.014 0.23102645 -0.00036106 0.00019511 -0.00000007 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26573474 -0.00000542 0.00041289 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27599142 0.00026608 -0.00025435 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56832708 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In2.007 In1.015 0.25372729 0.00002865 -0.00004396 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26398397 0.00046628 -0.00049298 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.59869696 -0.00049126 -0.00066623 0.00000033 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.54994533 -0.00039168 -0.00054733 0.00000021 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50572383 0.00064509 0.00097122 0.00000063 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45596922 -0.00018428 -0.00032028 0.00000006 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.38979851 0.00038163 0.00053880 0.00000021 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34140984 -0.00055228 -0.00055733 0.00000031 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.12160407 -0.00051481 -0.00034552 0.00000018 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.04265151 0.00023272 0.00002993 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.02166262 -0.00016439 0.00008641 -0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04499864 -0.00005753 0.00006516 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.016 0.12028020 -0.00003902 -0.00013194 0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.016 0.16708160 0.00019746 -0.00006570 -0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.016 0.18864911 -0.00155181 0.00160556 -0.00000249 VJTIP 2 Mu2.0014 In2.007 In1.016 0.22335740 0.00032272 -0.00015549 -0.00000005 VJTIP 2 Mu2.0015 In2.007 In1.016 0.23361408 -0.00033828 0.00058563 -0.00000020 VJTIP 2 Mu2.0016 In2.007 In1.016 0.28221719 -0.00030337 0.00048489 -0.00000015 VJTIP 2 Mu2.0001 In2.007 In1.017 -0.61128232 -0.00019043 -0.00022573 0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.017 -0.56253069 -0.00038831 -0.00041440 0.00000016 VJTIP 2 Mu2.0003 In2.007 In1.017 -0.51830919 -0.00046783 -0.00074089 0.00000035 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.46855458 0.00074050 0.00105200 0.00000078 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40238387 -0.00005935 -0.00009754 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35399520 -0.00103417 -0.00146303 0.00000151 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.13418943 -0.00155181 -0.00108779 0.00000169 VJTIP 2 Mu2.0008 In2.007 In1.017 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Mu2.0002 In2.008 In1.008 0.22017088 -0.00040677 0.00050519 -0.00000021 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26439238 -0.00008302 0.00013613 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.39028963 -0.00003769 -0.00003207 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.34153800 -0.00038819 -0.00047237 0.00000018 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.29731650 -0.00007672 -0.00009046 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.24756188 0.00013842 0.00010503 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.18139118 0.00017154 0.00020458 0.00000004 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.13300251 0.00029949 0.00022941 0.00000007 VJTIP 2 Mu2.0007 In2.008 In1.009 0.08680326 -0.00003677 0.00001947 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 0.16575582 0.00008600 -0.00010203 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.009 0.23006995 0.00048232 -0.00063104 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.009 0.25340597 0.00015461 -0.00014385 -0.00000002 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.46734968 -0.00016868 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In1.011 -0.43219966 0.00003960 0.00007999 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38797817 0.00015205 0.00023028 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33822355 0.00007877 0.00001354 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27205285 -0.00003826 -0.00004477 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22366418 0.00017563 0.00020469 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.00385840 0.00013525 0.00000320 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.07509416 -0.00008822 0.00004013 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.13940829 -0.00049149 0.00035031 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16274431 -0.00018636 0.00020598 -0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23802587 0.00005830 0.00020264 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28482727 0.00011006 0.00003352 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55055414 -0.00003200 -0.00001818 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50180251 -0.00032907 -0.00047844 0.00000016 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45758101 0.00025550 0.00039409 0.00000010 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40782639 -0.00022981 -0.00033666 0.00000008 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34165569 -0.00020353 -0.00030668 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29326702 0.00003580 0.00002947 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.07346124 -0.00001307 -0.00000373 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 0.00549131 -0.00022730 0.00000834 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.06980545 -0.00112642 0.00051180 -0.00000058 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09314146 -0.00040096 0.00026044 -0.00000010 VJTIP 2 Mu2.0011 In2.008 In1.012 0.16842303 0.00001776 -0.00002987 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21522443 -0.00004311 0.00006074 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 0.23679193 0.00062879 -0.00074956 -0.00000047 VJTIP 2 Mu2.0014 In2.008 In1.012 0.27150023 0.00006046 -0.00012267 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28175691 0.00009696 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In1.013 0.22597748 -0.00095711 0.00111987 -0.00000107 VJTIP 2 Mu2.0014 In2.008 In1.013 0.26068577 0.00029796 -0.00050247 -0.00000015 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27094245 0.00015538 -0.00023211 -0.00000004 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59346127 -0.00007131 -0.00019304 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54470964 -0.00019656 -0.00031124 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.50048814 0.00013287 0.00021974 0.00000003 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.45073353 -0.00017431 -0.00036771 0.00000006 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38456282 0.00006706 0.00009291 0.00000001 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33617415 -0.00000093 -0.00001224 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.11636838 0.00032811 0.00020280 0.00000007 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.03741582 0.00010548 0.00002389 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.02689831 0.00026789 -0.00004590 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.05023433 0.00010807 0.00003646 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.12551589 -0.00004717 0.00016691 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.17231729 -0.00007579 0.00025580 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 0.19388480 0.00037895 -0.00031919 -0.00000012 VJTIP 2 Mu2.0014 In2.008 In1.014 0.22859309 -0.00013912 0.00016836 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23884978 -0.00002085 0.00000997 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28745288 -0.00039265 0.00055799 -0.00000022 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60546873 -0.00006364 -0.00003466 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.55671709 -0.00046186 -0.00060344 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51249559 0.00005703 0.00007371 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46274098 -0.00104477 -0.00147576 0.00000154 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.39657027 -0.00018350 -0.00027032 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.34818160 0.00000214 -0.00001776 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.12837583 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0.13892210 0.00069181 -0.00055537 -0.00000038 VJTIP 2 Mu2.0014 In2.008 In1.017 0.17363039 -0.00004506 0.00015907 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.017 0.18388708 -0.00001017 0.00003987 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.23249018 0.00031902 -0.00043453 -0.00000014 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17391592 0.00031179 -0.00032754 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22266755 0.00116968 -0.00145880 -0.00000171 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26688905 -0.00000329 0.00001546 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15030762 -0.00007629 0.00006492 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19905925 -0.00007120 0.00007286 -0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24328075 -0.00037758 0.00048024 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29303536 0.00135285 -0.00190646 -0.00000258 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41140126 -0.00026053 -0.00033871 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36264963 -0.00074303 -0.00088093 0.00000065 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31842813 -0.00002459 -0.00002449 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26867351 -0.00082644 -0.00091012 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20250281 -0.00109528 -0.00113901 0.00000125 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15411414 -0.00036814 -0.00032049 0.00000012 VJTIP 2 Mu2.0007 In2.009 In1.009 0.06569163 -0.00036874 0.00016243 -0.00000006 VJTIP 2 Mu2.0008 In2.009 In1.009 0.14464419 0.00019842 -0.00017397 -0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.009 0.20895832 0.00126475 -0.00139906 -0.00000177 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23229434 0.00045399 -0.00054478 -0.00000025 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48846131 -0.00039321 -0.00048216 0.00000019 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.43970967 -0.00090795 -0.00116658 0.00000106 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39548818 -0.00020784 -0.00026320 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34573356 0.00041362 0.00049958 0.00000021 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27956286 0.00089563 0.00117446 0.00000105 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23117419 0.00025270 0.00030793 0.00000008 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.01136841 0.00026561 0.00002088 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.010 0.06758415 0.00001509 -0.00000809 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.13189828 -0.00011995 0.00007076 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15523430 -0.00008148 0.00005828 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.23051586 0.00006083 -0.00001014 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27731726 0.00004973 -0.00008359 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.010 0.29888476 -0.00023840 0.00036529 -0.00000009 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50206293 -0.00027580 -0.00039575 0.00000011 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45331129 -0.00017418 -0.00027243 0.00000005 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40908980 0.00085953 0.00116939 0.00000101 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35933518 -0.00127678 -0.00165849 0.00000212 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29316448 -0.00000465 0.00001242 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24477581 -0.00005026 -0.00006519 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.02497003 0.00002021 0.00000117 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.05398253 -0.00012130 0.00004187 -0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.011 0.11829666 -0.00054150 0.00040024 -0.00000022 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14163268 -0.00017977 0.00014775 -0.00000003 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21691424 -0.00003113 -0.00000116 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26371564 -0.00005575 0.00007970 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.011 0.28528314 0.00038975 -0.00053523 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.012 -0.57166577 -0.00029681 -0.00040807 0.00000012 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.52291414 -0.00061209 -0.00079530 0.00000049 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.47869264 0.00056596 0.00079033 0.00000045 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.42893802 -0.00000924 -0.00001135 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.36276732 0.00080598 0.00113948 0.00000092 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.31437865 0.00014605 0.00019085 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.09457287 0.00026209 0.00016021 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.01562032 -0.00030952 -0.00003392 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.012 0.04869382 -0.00172601 0.00057442 -0.00000099 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07202983 -0.00063509 0.00030457 -0.00000019 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14731140 0.00005374 -0.00003459 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19411280 0.00008352 -0.00009324 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.21568030 -0.00019838 0.00023206 -0.00000005 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25038860 0.00022934 -0.00029929 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26064528 0.00010892 -0.00014405 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58248023 0.00048553 0.00067191 0.00000033 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53372859 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Mu2.0015 In2.009 In1.013 0.24983082 0.00015178 -0.00019473 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.013 0.29843393 -0.00022926 0.00029623 -0.00000007 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61457290 0.00115447 0.00158757 0.00000183 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56582127 -0.00052609 -0.00069748 0.00000037 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52159977 0.00156391 0.00222338 0.00000348 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47184516 -0.00025361 -0.00027116 0.00000007 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40567445 0.00062090 0.00091351 0.00000057 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35728578 -0.00016910 -0.00031290 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.13748001 0.00018108 0.00015613 0.00000003 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.05852745 0.00003854 0.00001954 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 0.00578668 0.00048581 -0.00002127 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.014 0.02912270 0.00022409 -0.00005367 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10440426 -0.00001532 0.00001229 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.15120566 -0.00010377 0.00010674 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.014 0.17277317 0.00063759 -0.00073506 -0.00000047 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20748146 -0.00031480 0.00037615 -0.00000012 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21773814 0.00016103 -0.00018976 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26634125 -0.00001490 0.00002680 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62658036 -0.00123812 -0.00171734 0.00000213 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57782872 -0.00033834 -0.00037788 0.00000013 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53360722 -0.00021963 -0.00032164 0.00000007 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48385261 -0.00078690 -0.00104363 0.00000082 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.41768191 0.00023016 0.00031584 0.00000007 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.36929323 0.00017474 0.00028994 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.14948746 0.00008626 0.00007039 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.07053490 -0.00009958 -0.00004807 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.00622077 -0.00077697 -0.00003332 0.00000003 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01711525 -0.00032306 0.00003935 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.09239681 0.00002839 -0.00000680 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.13919821 0.00009582 -0.00009133 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.16076572 -0.00052509 0.00056126 -0.00000029 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19547401 0.00022806 -0.00026776 -0.00000006 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20573069 -0.00010273 0.00010574 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25433380 0.00031251 -0.00036834 -0.00000012 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65695024 -0.00117646 -0.00160403 0.00000189 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.60819861 0.00003649 0.00011737 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56397711 0.00015544 0.00017095 0.00000003 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51422249 -0.00070582 -0.00094461 0.00000067 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.44805179 0.00110467 0.00156026 0.00000172 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.39966312 0.00044088 0.00064786 0.00000029 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.17985735 0.00043529 0.00043791 0.00000019 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.10090479 -0.00019721 -0.00012996 0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.03659066 -0.00127949 -0.00032151 0.00000041 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01325464 -0.00050780 -0.00004590 0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.016 0.06202692 0.00001992 -0.00000144 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.10882832 0.00012235 -0.00010157 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.016 0.13039583 -0.00054012 0.00049724 -0.00000027 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16510412 0.00025063 -0.00028296 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17536081 0.00007954 -0.00008027 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22396391 0.00012612 -0.00013270 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.66953560 0.00010305 0.00016055 0.00000002 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.62078397 -0.00058092 -0.00078625 0.00000046 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.57656247 0.00147032 0.00210543 0.00000310 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.52680785 -0.00053965 -0.00066228 0.00000036 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.46063715 0.00107521 0.00149896 0.00000161 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41224848 0.00015940 0.00019179 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.19244271 0.00040090 0.00042329 0.00000017 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.11349015 -0.00014382 -0.00009752 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.04917602 -0.00068476 -0.00021677 0.00000015 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02584000 -0.00024037 -0.00003902 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.04944157 0.00001106 -0.00001306 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.09624296 0.00000766 -0.00000687 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.11781047 0.00011635 -0.00010177 -0.00000001 VJTIP 2 Mu2.0014 In2.009 In1.017 0.15251876 -0.00006505 0.00007506 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16277545 0.00021547 -0.00020219 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.017 0.21137855 0.00002485 -0.00001863 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 0.29589693 0.00008873 -0.00006745 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.007 0.24244519 0.00004691 -0.00008171 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.21883689 0.00001407 -0.00003131 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.34287199 -0.00027401 -0.00029822 0.00000008 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22632009 -0.00004216 -0.00002415 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17672392 0.00000800 0.00002991 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13404442 -0.00001561 -0.00000849 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08564590 -0.00012241 -0.00007158 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09386213 -0.00002597 0.00000955 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.13823396 -0.00053530 0.00039515 -0.00000021 VJTIM 1 Mu1.0008 In1.010 In1.009 0.13906716 0.00031315 -0.00023905 -0.00000007 VJTIM 1 Mu1.0009 In1.010 In1.009 0.14533148 -0.00032534 0.00026174 -0.00000009 VJTIM 1 Mu1.0001 In1.011 In1.007 0.22884357 -0.00004546 0.00004763 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.20523527 0.00012721 -0.00010301 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.35647361 -0.00023462 -0.00030049 0.00000007 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.23992171 -0.00000740 0.00001503 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.19032554 -0.00003264 -0.00000222 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.14764604 0.00009365 0.00005531 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.09924752 0.00021749 0.00015602 0.00000003 VJTIM 1 Mu1.0006 In1.011 In1.009 0.08026051 -0.00024784 0.00012787 -0.00000003 VJTIM 1 Mu1.0007 In1.011 In1.009 0.12463234 0.00022503 -0.00016091 -0.00000004 VJTIM 1 Mu1.0008 In1.011 In1.009 0.12546554 -0.00080212 0.00055177 -0.00000044 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13172986 -0.00037249 0.00027146 -0.00000010 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.43353366 0.00033015 0.00034896 0.00000012 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31698176 -0.00000283 0.00002487 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26738559 -0.00005079 -0.00007757 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22470609 0.00006845 0.00008305 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17630757 0.00020406 0.00019960 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00320047 0.00022769 -0.00000433 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.04757229 -0.00000809 0.00000035 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 0.04840550 0.00043017 -0.00011732 -0.00000005 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05466982 0.00034278 -0.00011627 -0.00000004 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29563481 -0.00041611 0.00052617 -0.00000022 VJTIM 1 Mu1.0001 In1.012 In1.007 0.15924073 0.00010673 -0.00008832 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27579263 -0.00007560 0.00006808 -0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.008 0.13563242 0.00005366 0.00000006 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25218432 0.00007297 -0.00006331 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.42607645 -0.00016710 -0.00015147 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30952455 -0.00004248 -0.00000784 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.25992838 0.00002918 0.00003755 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21724888 0.00002927 0.00001709 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16885036 0.00022967 0.00019903 0.00000005 VJTIM 1 Mu1.0006 In1.012 In1.009 0.01065767 -0.00009835 0.00000741 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.05502950 -0.00020969 0.00006629 -0.00000001 VJTIM 1 Mu1.0008 In1.012 In1.009 0.05586270 -0.00009109 0.00003069 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 0.06212702 -0.00040544 0.00015057 -0.00000006 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.50313650 0.00010152 0.00003624 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.38658460 -0.00001095 0.00001532 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.33698843 -0.00003975 -0.00002513 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.29430893 0.00009404 0.00011541 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.24591041 0.00009213 0.00012705 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06640237 0.00004987 0.00002526 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.02203055 -0.00120893 -0.00015468 0.00000019 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.02119735 0.00062414 0.00007942 0.00000005 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.01493303 -0.00012884 -0.00001197 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22603197 -0.00015548 0.00020146 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.51673812 -0.00019135 -0.00015972 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.40018622 -0.00002209 -0.00001238 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.35059005 0.00008603 0.00007904 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.30791055 0.00002371 -0.00001586 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.25951203 0.00007335 0.00004820 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.08000399 -0.00022701 -0.00010639 0.00000002 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.03563217 0.00087917 0.00017894 0.00000016 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.03479897 -0.00059921 -0.00012439 0.00000007 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.02853464 -0.00017018 -0.00002861 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.011 0.21243035 0.00014235 -0.00019032 -0.00000003 VJTIM 1 Mu1.0011 In1.012 In1.011 0.29698437 -0.00050955 0.00070094 -0.00000036 VJTIM 1 Mu1.0001 In1.013 In1.007 0.14842627 -0.00033410 0.00028514 -0.00000010 VJTIM 1 Mu1.0002 In1.013 In1.007 0.26497817 -0.00007463 0.00005531 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 0.12481797 -0.00015266 0.00008619 -0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.008 0.24136987 -0.00005679 0.00006162 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.29096604 0.00020329 -0.00020096 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.43689091 0.00096477 0.00116913 0.00000113 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.32033901 0.00001294 0.00002706 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.27074284 -0.00011256 -0.00014977 0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.22806334 -0.00009012 -0.00009517 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.17966482 -0.00000697 -0.00003149 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.00015678 0.00011661 0.00000014 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 0.04421504 -0.00037375 0.00009538 -0.00000004 VJTIM 1 Mu1.0008 In1.013 In1.009 0.04504824 0.00081429 -0.00022234 -0.00000018 VJTIM 1 Mu1.0009 In1.013 In1.009 0.05131257 0.00075389 -0.00023433 -0.00000018 VJTIM 1 Mu1.0010 In1.013 In1.009 0.29227756 -0.00006907 0.00005074 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.51395096 -0.00036386 -0.00031939 0.00000012 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.39739906 -0.00001511 -0.00002222 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.34780288 0.00008950 0.00012860 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.30512339 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Mu1.0006 In1.013 In1.011 -0.09081845 0.00028912 0.00015712 0.00000005 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.04644662 0.00118304 0.00029890 0.00000035 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.04561342 0.00044325 0.00012517 0.00000006 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.03934910 0.00065962 0.00015345 0.00000010 VJTIM 1 Mu1.0010 In1.013 In1.011 0.20161589 -0.00022736 0.00021011 -0.00000005 VJTIM 1 Mu1.0011 In1.013 In1.011 0.28616991 0.00040582 -0.00043213 -0.00000018 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.59715542 -0.00026521 -0.00034928 0.00000009 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.48060352 -0.00002336 -0.00000779 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.43100735 0.00003636 0.00002539 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.38832785 0.00013788 0.00012920 0.00000002 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.33992933 0.00006715 0.00006822 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.16042129 0.00003696 0.00002388 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.11604947 0.00042672 0.00028166 0.00000012 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.11521626 -0.00053898 -0.00034604 0.00000019 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.10895194 -0.00002405 -0.00001158 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 0.13201305 0.00008734 -0.00006580 -0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.012 0.21656707 -0.00008282 0.00008278 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.007 0.11633360 -0.00013888 0.00009627 -0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.007 0.23288550 -0.00002214 0.00002057 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 0.28248167 0.00013143 -0.00013653 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.008 0.09272529 -0.00026804 0.00009927 -0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.008 0.20927719 -0.00003250 0.00003980 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 0.25887336 0.00016244 -0.00016073 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.46898359 0.00061637 0.00063712 0.00000039 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.35243169 0.00008879 0.00009915 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 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1 Mu1.0006 In1.014 In1.010 -0.10930951 0.00030080 0.00018018 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.06493768 -0.00229658 -0.00084013 0.00000193 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.06410448 0.00074187 0.00027373 0.00000020 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.05784016 -0.00015370 -0.00004750 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.010 0.18312483 -0.00045364 0.00052821 -0.00000024 VJTIM 1 Mu1.0011 In1.014 In1.010 0.26767885 0.00168272 -0.00244789 -0.00000412 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.55964525 -0.00009312 -0.00014472 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.44309335 0.00018519 0.00022579 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.39349718 -0.00035760 -0.00042487 0.00000015 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.35081768 0.00021278 0.00017153 0.00000004 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.30241916 0.00021810 0.00016845 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.12291113 -0.00022298 -0.00014511 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.07853930 0.00209591 0.00090697 0.00000190 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.07770610 -0.00096483 -0.00041575 0.00000040 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.07144178 0.00007707 0.00002339 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 0.16952322 -0.00045831 0.00035208 -0.00000016 VJTIM 1 Mu1.0011 In1.014 In1.011 0.25407723 -0.00052527 0.00111697 -0.00000059 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.62924809 -0.00054227 -0.00050715 0.00000028 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.51269620 0.00007944 0.00007174 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.46310002 -0.00004712 -0.00005403 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.42042053 0.00024508 0.00028564 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.37202200 0.00007839 0.00008087 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.19251397 0.00020810 0.00018280 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.14814214 0.00016005 0.00010450 0.00000002 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.14730894 0.00005472 0.00004431 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 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VJTIM 1 Mu1.0011 In1.014 In1.013 0.17365993 -0.00053187 0.00036187 -0.00000019 VJTIM 1 Mu1.0001 In1.015 In1.007 0.10432614 0.00024010 -0.00015129 -0.00000004 VJTIM 1 Mu1.0002 In1.015 In1.007 0.22087804 -0.00002059 0.00002247 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 0.27047422 -0.00008313 0.00006956 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.008 0.08071784 0.00027311 -0.00008682 -0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.008 0.19726974 0.00009774 -0.00009053 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.008 0.24686591 -0.00022999 0.00021361 -0.00000005 VJTIM 1 Mu1.0004 In1.015 In1.008 0.28954541 -0.00001298 0.00002983 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.48099104 -0.00083063 -0.00089453 0.00000074 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.36443914 -0.00008145 -0.00007346 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.31484297 0.00018951 0.00021985 0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.27216347 0.00004118 0.00005595 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.22376495 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In1.015 In1.010 -0.07611193 0.00108662 0.00048168 0.00000052 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.06984761 -0.00013971 -0.00006163 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.010 0.17111738 0.00013549 -0.00015366 -0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 0.25567140 -0.00059202 0.00093222 -0.00000055 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.57165270 -0.00010426 -0.00006964 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.45510081 -0.00014440 -0.00017509 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.40550463 0.00023912 0.00026716 0.00000006 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.36282514 -0.00014040 -0.00011582 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.31442661 0.00017078 0.00012697 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.13491858 -0.00004051 -0.00003633 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.09054675 -0.00009000 -0.00001752 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.08971355 -0.00024487 -0.00015195 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.08344923 -0.00009831 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In1.012 0.17246694 -0.00026532 0.00023104 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.65207000 -0.00062353 -0.00061292 0.00000038 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.53551810 0.00006452 0.00008366 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.48592193 -0.00005437 -0.00003001 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.44324243 -0.00018929 -0.00021818 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.39484391 -0.00033219 -0.00036174 0.00000012 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.21533588 0.00007680 0.00008248 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.17096405 0.00015581 0.00008529 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.17013085 0.00004781 0.00006896 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.16386653 -0.00060099 -0.00053371 0.00000032 VJTIM 1 Mu1.0010 In1.015 In1.013 0.07709847 -0.00016779 0.00007681 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.013 0.16165248 0.00029067 -0.00020218 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.68416268 0.00050502 0.00048487 0.00000024 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.56761078 -0.00016611 -0.00016745 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.51801461 0.00032780 0.00037551 0.00000012 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.47533511 -0.00062850 -0.00060417 0.00000038 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.42693659 -0.00048865 -0.00053926 0.00000026 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.24742856 -0.00007450 -0.00008591 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.20305673 0.00016706 0.00012347 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.20222353 0.00079360 0.00072546 0.00000058 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.19595921 -0.00013503 -0.00010955 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.014 0.04500579 0.00043647 -0.00013024 -0.00000006 VJTIM 1 Mu1.0011 In1.015 In1.014 0.12955980 -0.00041699 0.00027657 -0.00000012 VJTIM 1 Mu1.0001 In1.016 In1.007 0.07395626 0.00021256 -0.00010846 -0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.007 0.19050816 0.00002479 -0.00001664 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 0.24010433 -0.00009399 0.00008924 -0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 0.28278383 -0.00005307 0.00006913 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.05034795 0.00019476 -0.00003473 -0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.008 0.16689985 0.00003917 -0.00002905 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 0.21649602 -0.00015913 0.00013895 -0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 0.25917552 0.00005230 -0.00007031 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.51136092 -0.00074788 -0.00080648 0.00000060 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.39480903 -0.00003803 -0.00002537 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.34521285 0.00012795 0.00018298 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.30253336 0.00007491 0.00007384 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.25413483 0.00001496 0.00001868 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.07462680 -0.00017819 -0.00008863 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.03025497 -0.00057225 -0.00009125 0.00000005 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.02942177 -0.00061566 -0.00010759 0.00000007 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02315745 -0.00064800 -0.00008995 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.009 0.21780754 0.00028909 -0.00036778 -0.00000011 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.58842097 0.00044627 0.00036654 0.00000016 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47186907 0.00000307 0.00002977 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42227290 -0.00010348 -0.00013055 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.37959340 0.00011724 0.00013626 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.33119488 0.00069670 0.00073435 0.00000051 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.15168685 0.00010190 0.00009954 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10731502 0.00124630 0.00079875 0.00000100 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10648182 -0.00073886 -0.00046968 0.00000035 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.10021750 0.00107392 0.00061704 0.00000066 VJTIM 1 Mu1.0010 In1.016 In1.010 0.14074750 -0.00044109 0.00037587 -0.00000017 VJTIM 1 Mu1.0011 In1.016 In1.010 0.22530151 0.00042205 -0.00048449 -0.00000020 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.60202259 -0.00033405 -0.00028528 0.00000010 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48547069 -0.00007738 -0.00008098 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43587452 0.00020873 0.00024092 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39319502 -0.00020987 -0.00023671 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34479650 -0.00044265 -0.00050664 0.00000022 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16528847 -0.00025736 -0.00021661 0.00000006 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.12091664 -0.00141602 -0.00092385 0.00000131 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.12008344 0.00013932 0.00012010 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.11381912 -0.00087235 -0.00055795 0.00000049 VJTIM 1 Mu1.0010 In1.016 In1.011 0.12714588 0.00066958 -0.00050983 -0.00000034 VJTIM 1 Mu1.0011 In1.016 In1.011 0.21169989 -0.00062924 0.00070161 -0.00000044 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.67162543 0.00024555 0.00026652 0.00000007 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55507353 -0.00000149 -0.00000233 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50547736 -0.00002802 -0.00003058 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.46279786 -0.00008478 -0.00006046 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.41439934 0.00030522 0.00030096 0.00000009 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.23489131 0.00002846 0.00003957 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.19051948 0.00042610 0.00044502 0.00000019 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.18968628 -0.00047327 -0.00043552 0.00000021 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.18342196 0.00055919 0.00050326 0.00000028 VJTIM 1 Mu1.0010 In1.016 In1.012 0.05754304 0.00015442 -0.00005335 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 0.14209705 -0.00041385 0.00027890 -0.00000012 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.68243989 -0.00005941 -0.00007448 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.56588799 -0.00004013 -0.00003951 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.51629182 -0.00004172 -0.00003288 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.47361232 0.00044017 0.00042056 0.00000019 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.42521380 0.00051853 0.00056029 0.00000029 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.24570576 -0.00009144 -0.00009579 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.20133394 0.00186438 0.00171749 0.00000320 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.20050074 -0.00033244 -0.00036955 0.00000012 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.19423642 0.00024405 0.00024363 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.013 0.04672858 -0.00022233 0.00006265 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 0.13128259 0.00010111 -0.00005501 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.71453257 0.00086396 0.00083990 0.00000073 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.59798067 -0.00018119 -0.00019197 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.54838450 0.00021789 0.00024863 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.50570500 0.00000303 0.00005464 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.45730648 0.00038576 0.00027373 0.00000011 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.27779844 -0.00029962 -0.00029848 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23342662 0.00189572 0.00186449 0.00000353 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.23259341 -0.00035424 -0.00041021 0.00000015 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22632909 0.00033966 0.00035706 0.00000012 VJTIM 1 Mu1.0010 In1.016 In1.014 0.01463590 0.00135969 -0.00012940 -0.00000018 VJTIM 1 Mu1.0011 In1.016 In1.014 0.09918992 -0.00099678 0.00054026 -0.00000054 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.72654002 -0.00055437 -0.00050652 0.00000028 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.60998812 0.00008737 0.00010325 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.56039195 0.00001472 0.00001334 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.51771245 -0.00020585 -0.00019588 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.46931393 0.00049833 0.00050527 0.00000025 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.28980589 0.00006142 0.00007169 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24543407 0.00044186 0.00056313 0.00000025 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.24460087 -0.00115322 -0.00124018 0.00000143 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.23833655 0.00023825 0.00027096 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.015 0.00262845 -0.00056590 0.00000979 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.015 0.08718246 0.00014954 -0.00009088 -0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.015 0.29392140 0.00048711 -0.00048236 -0.00000023 VJTIM 1 Mu1.0001 In1.017 In1.007 0.06137090 0.00003365 -0.00001797 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 0.17792280 -0.00002959 0.00002231 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22751897 -0.00001319 0.00001282 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.27019847 -0.00005135 0.00006789 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.03776259 -0.00005234 0.00001128 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15431449 -0.00001016 0.00001266 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20391066 -0.00000231 -0.00000655 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24659016 -0.00000059 -0.00002678 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29498868 0.00002921 -0.00002848 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.52394628 -0.00004161 -0.00010204 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.40739438 0.00005196 0.00007213 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.35779821 -0.00010089 -0.00008288 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31511871 0.00009467 0.00010591 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26672019 0.00041934 0.00052824 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.08721216 -0.00063065 -0.00029115 0.00000018 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04284033 0.00014835 0.00004001 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.04200713 -0.00111060 -0.00027018 0.00000030 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03574281 -0.00020680 -0.00005270 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.009 0.20522218 -0.00022084 0.00026041 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.009 0.28977620 -0.00142092 0.00154174 -0.00000219 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.60100633 -0.00005214 -0.00011280 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.48445443 -0.00001017 0.00001062 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.43485826 0.00001603 0.00000953 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.39217876 0.00011412 0.00014837 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.34378024 0.00064972 0.00074899 0.00000049 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.16427221 0.00040286 0.00030461 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.11990038 0.00054392 0.00036060 0.00000020 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.11906718 -0.00011732 -0.00010588 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.11280286 0.00060926 0.00039963 0.00000024 VJTIM 1 Mu1.0010 In1.017 In1.010 0.12816214 -0.00072272 0.00058607 -0.00000042 VJTIM 1 Mu1.0011 In1.017 In1.010 0.21271615 0.00160193 -0.00191937 -0.00000307 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.61460795 -0.00027110 -0.00027136 0.00000007 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.49805605 0.00012237 0.00012092 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.44845988 -0.00007828 -0.00008964 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.40578038 0.00005100 0.00001859 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35738186 -0.00022839 -0.00023283 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.17787383 -0.00033385 -0.00027528 0.00000009 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13350200 -0.00041301 -0.00030417 0.00000013 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.13266880 -0.00046119 -0.00026447 0.00000012 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12640448 -0.00050863 -0.00038771 0.00000020 VJTIM 1 Mu1.0010 In1.017 In1.011 0.11456052 0.00011276 -0.00010924 -0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 0.19911453 -0.00078901 0.00104344 -0.00000082 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.68421079 -0.00020992 -0.00016228 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.56765889 0.00006830 0.00003254 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.51806272 -0.00001839 -0.00002416 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.47538322 0.00009426 0.00011253 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.42698470 -0.00008919 -0.00005438 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.24747667 0.00028010 0.00025432 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.20310484 -0.00094316 -0.00084988 0.00000080 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.20227164 0.00022997 0.00023815 0.00000005 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.19600732 0.00001959 0.00001564 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 0.04495768 -0.00042551 0.00012489 -0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.012 0.12951169 0.00051553 -0.00035781 -0.00000018 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.69502525 0.00058857 0.00057650 0.00000034 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.57847335 -0.00020400 -0.00019712 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.52887718 0.00012862 0.00014997 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48619768 0.00011818 0.00018516 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.43779916 0.00032712 0.00042929 0.00000014 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.25829112 -0.00050378 -0.00047495 0.00000024 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21391930 -0.00093639 -0.00076945 0.00000072 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.21308610 0.00000262 -0.00008649 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20682178 0.00022757 0.00025166 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.013 0.03414322 0.00008715 -0.00001793 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.11869723 -0.00022069 0.00014410 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.72711793 0.00054691 0.00054843 0.00000030 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.61056603 -0.00019659 -0.00017969 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56096986 0.00011644 0.00013575 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.51829036 0.00006451 0.00012471 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.46989184 -0.00004816 0.00007097 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.29038380 -0.00007096 -0.00010088 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24601198 -0.00224571 -0.00220023 0.00000494 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24517877 0.00044106 0.00045808 0.00000020 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23891445 -0.00024902 -0.00026277 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.014 0.00205054 0.00102042 -0.00001331 -0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.014 0.08660456 -0.00060363 0.00020755 -0.00000013 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29334349 -0.00030041 0.00034547 -0.00000010 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.73912538 -0.00068863 -0.00064065 0.00000044 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62257348 0.00025033 0.00020935 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57297731 -0.00013372 -0.00015356 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.53029781 0.00012586 0.00005373 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48189929 -0.00026035 -0.00020948 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30239125 0.00012897 0.00015093 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25801943 0.00047255 0.00034107 0.00000016 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25718623 0.00012574 0.00020477 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.25092190 -0.00062846 -0.00070854 0.00000045 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.00995691 -0.00077741 -0.00005062 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 0.07459711 0.00036067 -0.00012373 -0.00000004 VJTIM 1 Mu1.0012 In1.017 In1.015 0.28133604 0.00046045 -0.00048023 -0.00000022 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.76949526 -0.00057710 -0.00054896 0.00000032 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.65294337 0.00022938 0.00019258 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.60334719 -0.00013651 -0.00014926 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.56066770 0.00022382 0.00019849 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.51226917 0.00074553 0.00079859 0.00000060 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.33276114 0.00034586 0.00031574 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.28838931 0.00207706 0.00229431 0.00000477 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28755611 -0.00159929 -0.00178171 0.00000285 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.28129179 0.00086212 0.00096598 0.00000083 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.04032680 -0.00116558 -0.00030159 0.00000035 VJTIM 1 Mu1.0011 In1.017 In1.016 0.04422722 0.00076193 -0.00019066 -0.00000015 VJTIM 1 Mu1.0012 In1.017 In1.016 0.25096615 0.00054903 -0.00054300 -0.00000030 VJTIM 1 Mu1.0013 In1.017 In1.016 0.29935292 0.00117164 -0.00129883 -0.00000152 VJTIM 1 Mu1.0001 In2.004 In2.003 0.22433654 0.00047851 -0.00048262 -0.00000023 VJTIM 1 Mu1.0001 In2.005 In2.003 0.15028433 -0.00062037 0.00048967 -0.00000030 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26683623 -0.00002639 0.00002923 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.47458970 0.00421267 0.00472274 0.00001990 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35803780 0.00013697 0.00014671 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30844163 0.00003394 0.00008485 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26576213 0.00001078 0.00000825 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21736361 0.00002707 0.00005229 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03785557 0.00004299 -0.00000040 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.00651625 0.00014831 -0.00000527 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 0.00734946 -0.00067492 0.00002772 -0.00000002 VJTIM 1 Mu1.0009 In2.005 In2.004 0.01361378 0.00033966 -0.00003395 -0.00000001 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25457877 -0.00023842 0.00016550 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 0.09987464 -0.00153186 0.00085934 -0.00000132 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21642654 -0.00013881 0.00012898 -0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26602271 0.00014393 -0.00014732 -0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52499939 0.00789245 0.00865970 0.00006835 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40844749 0.00024402 0.00025789 0.00000006 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.35885132 0.00018462 0.00020864 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31617182 -0.00001970 -0.00002892 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26777330 -0.00012910 -0.00016795 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.08826526 0.00036099 0.00021077 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04389344 0.00034286 0.00007797 0.00000003 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.04306023 0.00095358 0.00023966 0.00000023 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03679591 0.00111070 0.00026356 0.00000029 VJTIM 1 Mu1.0010 In2.006 In2.004 0.20416908 -0.00060187 0.00043905 -0.00000026 VJTIM 1 Mu1.0011 In2.006 In2.004 0.28872310 0.00082573 -0.00081671 -0.00000067 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.59905160 0.00410343 0.00417292 0.00001712 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48249970 0.00012340 0.00009723 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43290353 -0.00000544 0.00001225 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.39022403 0.00006361 0.00009171 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.34182551 0.00001741 0.00003002 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.16231747 -0.00027786 -0.00020696 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11794565 0.00008195 0.00004993 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.11711244 -0.00032383 -0.00020340 0.00000007 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.11084812 -0.00001732 -0.00001194 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 0.13011687 -0.00030431 0.00016528 -0.00000005 VJTIM 1 Mu1.0011 In2.006 In2.005 0.21467089 0.00005118 -0.00002711 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.09303441 -0.00025257 0.00015147 -0.00000004 VJTIM 1 Mu1.0002 In2.007 In2.003 0.20958631 0.00009143 -0.00008552 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.25918249 -0.00025780 0.00027015 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.53183962 -0.00031488 -0.00035299 0.00000011 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41528772 0.00000924 -0.00006285 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36569155 0.00009786 0.00027072 0.00000003 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32301205 0.00007509 0.00008926 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27461353 0.00041810 0.00047970 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09510549 -0.00005738 -0.00011764 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.05073367 0.00014014 0.00004192 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.04990046 -0.00400257 -0.00112998 0.00000452 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.04363614 0.00092386 0.00017805 0.00000016 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19732885 0.00018507 -0.00013869 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.28188287 -0.00176828 0.00186149 -0.00000329 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.60589183 0.00395313 0.00409707 0.00001620 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.48933993 0.00020894 0.00025794 0.00000005 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.43974376 0.00003146 -0.00005606 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39706426 -0.00014365 -0.00015907 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34866574 -0.00000939 -0.00003686 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.16915770 0.00017601 0.00001806 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.12478588 -0.00014805 -0.00009182 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.12395267 0.00067714 0.00042004 0.00000028 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.11768835 -0.00056521 -0.00038053 0.00000022 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12327664 -0.00014927 0.00005734 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.20783066 0.00002478 -0.00005352 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.65630152 0.00548667 0.00557186 0.00003057 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.53974962 0.00043676 0.00057478 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.49015345 -0.00013874 -0.00031641 0.00000004 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44747395 -0.00037299 -0.00041099 0.00000015 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39907543 -0.00011400 -0.00013192 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.21956739 0.00002231 -0.00001281 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17519557 -0.00038338 -0.00030312 0.00000012 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.17436236 0.00082300 0.00067242 0.00000055 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16809804 -0.00105353 -0.00091431 0.00000096 VJTIM 1 Mu1.0010 In2.007 In2.006 0.07286695 0.00019426 -0.00012503 -0.00000002 VJTIM 1 Mu1.0011 In2.007 In2.006 0.15742097 -0.00137122 0.00107392 -0.00000147 VJTIM 1 Mu1.0001 In2.008 In2.003 0.05589277 -0.00066903 0.00021998 -0.00000015 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17244467 -0.00004647 0.00004043 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.22204084 0.00001539 -0.00002487 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26472034 -0.00000403 -0.00000069 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.56898126 0.00340331 0.00374429 0.00001274 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45242936 0.00008404 0.00012121 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40283319 0.00016436 0.00015073 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.36015369 0.00000898 -0.00000247 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31175517 -0.00003430 -0.00004207 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13224714 0.00027622 0.00015959 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08787531 0.00009548 0.00003901 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08704211 0.00058229 0.00027661 0.00000016 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.08077779 -0.00030187 -0.00006839 0.00000002 VJTIM 1 Mu1.0010 In2.008 In2.004 0.16018720 -0.00022479 0.00013510 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.24474122 0.00010717 -0.00007001 -0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.64303347 0.00278461 0.00282826 0.00000788 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52648157 0.00007733 0.00004394 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47688540 0.00005096 0.00013158 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43420590 0.00000447 0.00001652 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38580738 0.00000248 -0.00000858 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20629935 0.00010753 0.00007423 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.16192752 0.00002354 0.00001631 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.16109432 -0.00038820 -0.00024504 0.00000010 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.15483000 0.00103530 0.00085972 0.00000089 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08613499 -0.00016744 0.00006270 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.17068901 -0.00000389 0.00001206 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.69344316 0.00069973 0.00077025 0.00000054 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57689127 0.00003590 0.00003659 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.52729509 0.00007977 0.00022444 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48461560 -0.00005931 -0.00003782 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43621707 0.00004157 0.00005512 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.25670904 0.00011768 0.00008102 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21233721 -0.00006151 -0.00005106 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.21150401 -0.00080599 -0.00070285 0.00000057 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20523969 -0.00006070 -0.00002537 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.006 0.03572530 -0.00002130 0.00000146 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.12027932 -0.00008101 0.00006138 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.70028339 -0.00261392 -0.00262824 0.00000687 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58373149 -0.00028968 -0.00035919 0.00000010 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53413532 -0.00005542 0.00014186 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49145582 0.00016441 0.00012916 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44305730 -0.00010877 -0.00013392 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26354927 -0.00021463 -0.00017185 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.21917744 0.00022323 0.00019721 0.00000004 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.21834424 -0.00298471 -0.00275418 0.00000822 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.21207992 0.00186349 0.00166994 0.00000311 VJTIM 1 Mu1.0010 In2.008 In2.007 0.02888507 0.00004012 0.00000168 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.11343909 0.00036201 -0.00022136 -0.00000008 VJTIM 1 Mu1.0001 In2.009 In2.003 0.03478114 0.00080558 -0.00015609 -0.00000013 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15133304 0.00008493 -0.00006215 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20092921 -0.00027980 0.00023552 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24360871 0.00001062 -0.00001449 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29200723 0.00032073 -0.00032436 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.59009289 -0.00293427 -0.00300793 0.00000883 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47354100 -0.00017643 -0.00018975 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42394482 0.00048808 0.00052730 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38126533 -0.00015992 -0.00015757 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33286680 -0.00055161 -0.00061843 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15335877 0.00064579 0.00046073 0.00000030 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.10898694 -0.00083572 -0.00044825 0.00000037 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.10815374 0.00090943 0.00049345 0.00000045 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.10188942 -0.00071426 -0.00036484 0.00000026 VJTIM 1 Mu1.0010 In2.009 In2.004 0.13907557 0.00005414 -0.00004395 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.22362959 0.00201905 -0.00194391 -0.00000392 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.66414510 -0.00135957 -0.00131949 0.00000179 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54759321 0.00001962 0.00000110 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49799703 -0.00000811 -0.00001565 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45531754 0.00010301 0.00006691 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40691901 -0.00000223 0.00000385 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22741098 -0.00011704 -0.00012391 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.18303915 0.00001974 0.00001849 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.18220595 0.00000854 0.00000088 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17594163 -0.00009200 -0.00007905 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06502336 0.00006906 -0.00002551 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.14957738 -0.00029130 0.00024932 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.71455479 -0.00249800 -0.00235011 0.00000587 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59800290 0.00019291 0.00020511 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54840672 -0.00037506 -0.00041083 0.00000015 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50572723 0.00072028 0.00075172 0.00000054 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45732870 0.00023587 0.00028688 0.00000007 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27782067 0.00069398 0.00070534 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23344884 0.00059365 0.00055249 0.00000033 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.23261564 -0.00056571 -0.00051871 0.00000029 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22635132 0.00033001 0.00031512 0.00000010 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01461367 -0.00074481 0.00006547 -0.00000005 VJTIM 1 Mu1.0011 In2.009 In2.006 0.09916769 0.00208780 -0.00109715 -0.00000229 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.72139502 0.00196225 0.00184959 0.00000363 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60484313 -0.00029272 -0.00025328 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55524695 0.00048353 0.00045491 0.00000022 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51256745 -0.00081598 -0.00079487 0.00000065 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46416893 -0.00032440 -0.00038297 0.00000012 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28466090 -0.00032290 -0.00032449 0.00000010 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.24028907 -0.00078477 -0.00073386 0.00000058 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.23945587 0.00134049 0.00124313 0.00000167 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.23319155 -0.00078196 -0.00073080 0.00000057 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00777344 0.00063457 -0.00002732 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.007 0.09232746 -0.00113100 0.00056038 -0.00000063 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29906639 -0.00083199 0.00094665 -0.00000079 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.75853667 -0.00063763 -0.00057969 0.00000037 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64198477 0.00008964 0.00002773 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59238860 0.00009271 0.00014320 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.54970910 0.00019452 0.00015998 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50131058 -0.00011684 -0.00012320 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32180255 0.00016271 0.00016021 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27743072 -0.00003156 -0.00004061 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27659752 -0.00048240 -0.00044958 0.00000022 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.27033320 0.00022244 0.00021220 0.00000005 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.02936820 -0.00011887 -0.00002291 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.05518581 0.00047237 -0.00014047 -0.00000007 VJTIM 1 Mu1.0012 In2.009 In2.008 0.26192474 0.00038657 -0.00041545 -0.00000016 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10374881 0.10446826 -0.02556576 -0.00267081 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95543454 0.14634700 -0.02985380 -0.00436901 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33649266 0.18201782 -0.04220574 -0.00768220 VJTIM 2 Mu2.0007 In2.002 In1.005 4.15721429 -0.12339214 0.02988640 -0.00368775 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20713666 -0.11543061 0.02762101 -0.00318831 VJTIM 2 Mu2.0001 In2.003 In1.009 0.17857825 -0.00012810 0.00013427 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.10151820 -0.00008146 0.00006240 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.011 0.08791658 -0.00005632 0.00002943 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.01831374 0.00008199 -0.00000977 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24725861 -0.00004559 0.00003952 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.25592284 -0.00030537 0.00029206 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29568316 -0.00003221 0.00002532 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.00749928 0.00010328 -0.00000557 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23644415 0.00014207 -0.00012856 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.24510839 0.00012124 -0.00001398 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28486870 0.00013715 -0.00014473 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.02459339 -0.00003020 -0.00000173 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20435147 0.00005976 -0.00006064 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.21301571 -0.00182739 0.00178646 -0.00000326 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25277602 0.00011644 -0.00011333 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29811238 0.00033707 -0.00035713 -0.00000012 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.03660085 0.00003260 0.00000398 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19234402 -0.00012447 0.00011028 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 0.20100826 0.00072903 -0.00073678 -0.00000054 VJTIM 2 Mu2.0004 In2.003 In1.015 0.24076857 -0.00016352 0.00015280 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28610493 0.00001826 -0.00001098 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.06697073 -0.00009077 -0.00004619 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.16197413 -0.00003505 0.00002651 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.17063837 -0.00016241 0.00015896 -0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.016 0.21039868 -0.00006271 0.00004242 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25573504 -0.00001388 0.00001663 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.07955609 -0.00010138 -0.00004820 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 0.14938877 -0.00001373 0.00000665 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 0.15805301 -0.00160636 0.00130214 -0.00000209 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19781332 -0.00006173 0.00006470 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24314968 0.00018210 -0.00018861 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.017 0.29281188 0.00014614 -0.00014941 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.13902140 -0.00011298 0.00004400 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 0.11541309 -0.00000140 0.00003632 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.44629578 0.00057803 0.00054760 0.00000032 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21735092 -0.00000098 0.00000078 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.20868668 0.00177712 0.00170684 0.00000303 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16892637 0.00006444 0.00006075 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12359001 -0.00005079 -0.00004372 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07392781 0.00016544 0.00008451 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09839683 -0.00003717 0.00002451 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10471572 -0.00004524 0.00002143 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14679667 -0.00045323 0.00037473 -0.00000017 VJTIM 2 Mu2.0010 In2.004 In1.009 0.14991786 0.00050175 -0.00041326 -0.00000021 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15309124 0.00024582 -0.00019071 -0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.009 0.19832945 -0.00017754 0.00016938 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52335583 -0.00012122 -0.00022405 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29441096 -0.00004322 -0.00002844 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.28574673 -0.00161754 -0.00198704 0.00000321 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24598641 0.00012491 0.00008911 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20065005 0.00004771 0.00005180 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15098785 0.00012745 0.00007372 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.02133679 -0.00012138 0.00001681 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.02765568 -0.00035869 0.00005914 -0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.010 0.06973662 -0.00013258 0.00006609 -0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.010 0.07285781 -0.00028829 0.00011193 -0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.010 0.07603119 0.00084501 -0.00031294 -0.00000026 VJTIM 2 Mu2.0012 In2.004 In1.010 0.12126940 -0.00294720 0.00195876 -0.00000577 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.53695745 0.00075187 0.00081626 0.00000061 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30801258 0.00001797 0.00003878 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.29934835 0.00386372 0.00443694 0.00001714 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25958803 0.00001106 0.00006745 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21425167 -0.00012098 -0.00015934 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16458947 -0.00017584 -0.00013264 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.00773517 0.00021640 -0.00001012 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01405406 0.00003938 -0.00000388 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05613500 0.00066042 -0.00021289 -0.00000014 VJTIM 2 Mu2.0010 In2.004 In1.011 0.05925619 -0.00008386 0.00001859 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06242957 -0.00010624 0.00000269 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 0.10766778 0.00195744 -0.00117568 -0.00000230 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.60656029 0.00010650 0.00003036 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37761542 -0.00000566 -0.00000407 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.36895119 0.00139547 0.00141738 0.00000198 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32919087 0.00012181 0.00010169 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28385451 -0.00004498 -0.00006811 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23419232 -0.00040371 -0.00037842 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.06186767 -0.00003979 -0.00000943 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05554879 -0.00017962 -0.00005380 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01346784 0.00065724 0.00005237 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.01034665 0.00009002 0.00000303 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00717327 0.00027866 0.00001049 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 0.03806494 -0.00066482 0.00015034 -0.00000010 VJTIM 2 Mu2.0013 In2.004 In1.012 0.24512543 -0.00024132 0.00036893 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.61737475 -0.00033089 -0.00037845 0.00000013 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38842988 0.00003010 -0.00002296 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.37976565 -0.00104900 -0.00114183 0.00000120 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.34000533 -0.00007293 -0.00015778 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29466897 0.00002093 0.00002609 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24500677 0.00012800 0.00013708 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07268213 -0.00034531 -0.00014980 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06636324 -0.00005581 0.00001448 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02428229 -0.00094462 -0.00013945 0.00000013 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.02116111 0.00238724 0.00028555 0.00000068 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01798773 -0.00003176 -0.00001272 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 0.02725048 -0.00200158 0.00032527 -0.00000065 VJTIM 2 Mu2.0013 In2.004 In1.013 0.23431098 -0.00102477 0.00094735 -0.00000097 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.64946743 0.00153949 0.00151098 0.00000233 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42052256 0.00010457 0.00003522 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.41185832 0.00730438 0.00828730 0.00006053 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37209801 -0.00021104 -0.00027596 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32676165 -0.00022657 -0.00030612 0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27709945 -0.00061666 -0.00060512 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10477481 -0.00012548 -0.00005729 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09845592 0.00041629 0.00023983 0.00000010 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05637497 0.00092809 0.00029297 0.00000027 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.05325379 0.00240548 0.00069746 0.00000168 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.05008040 0.00008224 0.00000636 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.00484219 -0.00138153 -0.00003888 0.00000005 VJTIM 2 Mu2.0013 In2.004 In1.014 0.20221830 -0.00044887 0.00018930 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.66147488 -0.00067436 -0.00070671 0.00000048 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43253001 -0.00007967 -0.00002672 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.42386578 -0.00289031 -0.00347170 0.00001003 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38410546 0.00026110 0.00028451 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.33876910 0.00015326 0.00017068 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.28910690 -0.00039447 -0.00039071 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11678226 0.00029269 0.00016842 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.11046337 -0.00039323 -0.00022882 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06838242 0.00090830 0.00037859 0.00000034 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06526124 -0.00264959 -0.00096417 0.00000255 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.06208785 -0.00011304 -0.00004614 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01684965 -0.00076761 -0.00007173 0.00000006 VJTIM 2 Mu2.0013 In2.004 In1.015 0.19021085 0.00058915 -0.00034368 -0.00000020 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.69184476 0.00031099 0.00018675 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46289990 -0.00006666 -0.00002751 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.45423566 0.00117446 0.00121942 0.00000143 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41447535 0.00023599 0.00020497 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.36913899 -0.00009451 -0.00010735 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.31947679 0.00066896 0.00064304 0.00000043 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14715215 0.00029065 0.00019600 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.14083326 -0.00048937 -0.00034265 0.00000017 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.09875231 -0.00079894 -0.00045842 0.00000037 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09563113 0.00032240 0.00026016 0.00000008 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09245774 0.00106225 0.00054047 0.00000057 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04721953 -0.00211441 -0.00054526 0.00000115 VJTIM 2 Mu2.0013 In2.004 In1.016 0.15984096 0.00027929 -0.00010779 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.28137442 -0.00263143 0.00372228 -0.00000979 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.70443012 0.00154279 0.00140941 0.00000217 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47548526 0.00002477 0.00004774 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.46682102 0.00709919 0.00805932 0.00005721 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42706071 -0.00007316 0.00002672 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38172435 -0.00024116 -0.00034777 0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33206215 -0.00000596 0.00002626 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.15973751 0.00002662 0.00003407 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15341862 -0.00000571 -0.00002245 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11133767 0.00053125 0.00026622 0.00000014 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.10821649 0.00068307 0.00041310 0.00000028 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10504310 0.00068927 0.00046576 0.00000032 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.05980489 0.00304336 0.00099477 0.00000303 VJTIM 2 Mu2.0013 In2.004 In1.017 0.14725560 -0.00023235 0.00021774 -0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.017 0.26878906 -0.00111306 0.00156780 -0.00000175 VJTIM 2 Mu2.0001 In2.005 In1.007 0.06496919 0.00011893 -0.00003968 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29391406 0.00005665 -0.00005584 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.04136088 -0.00002714 -0.00000455 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.27030575 -0.00005206 0.00004301 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.27896999 -0.00001999 0.00013807 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.52034799 -0.00035242 -0.00047736 0.00000017 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29140313 -0.00005010 -0.00005439 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.28273889 0.00136657 0.00140750 0.00000192 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24297858 -0.00009844 -0.00012422 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19764222 -0.00005615 -0.00002764 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14798002 0.00004805 0.00004227 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02434462 0.00012229 -0.00001757 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03066351 -0.00009828 0.00001772 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07274446 0.00025153 -0.00009338 -0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.009 0.07586565 -0.00021563 0.00008885 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.07903903 -0.00026556 0.00012729 -0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.009 0.12427724 0.00003045 -0.00002019 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59740804 0.00006794 0.00006982 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36846317 -0.00005932 -0.00008857 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.35979894 -0.00134164 -0.00165279 0.00000222 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.32003862 -0.00018822 -0.00019513 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27470226 0.00003435 0.00005047 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22504006 -0.00002066 -0.00003383 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.05271542 0.00011165 0.00003296 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.04639653 0.00020562 0.00005722 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.00431559 0.00097779 0.00002280 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.00119440 0.00007666 0.00000049 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 0.00197898 -0.00068634 0.00000906 -0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.010 0.04721719 0.00026809 -0.00006895 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.010 0.25427769 -0.00083533 0.00124675 -0.00000104 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.61100966 -0.00045896 -0.00051211 0.00000024 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.38206479 -0.00001059 -0.00002814 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37340056 0.00263917 0.00305188 0.00000805 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33364024 0.00004205 0.00002002 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28830388 -0.00005423 -0.00002424 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23864168 0.00006596 0.00008808 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06631704 -0.00015525 -0.00006061 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.05999815 -0.00003603 -0.00001167 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01791721 -0.00050013 -0.00005043 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.01479602 -0.00020879 -0.00001657 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.01162264 0.00032700 0.00002574 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.011 0.03361557 -0.00016396 0.00003009 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 0.24067607 0.00044729 -0.00063622 -0.00000028 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.68061250 0.00030983 0.00023141 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.45166763 -0.00003464 -0.00004456 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44300340 0.00082622 0.00096185 0.00000079 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40324309 -0.00010804 -0.00012506 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35790672 -0.00003282 -0.00000360 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30824453 0.00001518 0.00001153 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13591988 0.00020571 0.00011386 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.12960100 0.00015540 0.00012311 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.08752005 0.00030739 0.00013378 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.08439886 0.00001203 0.00000905 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.08122548 -0.00019202 -0.00009385 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.03598727 0.00010254 0.00002034 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.17107322 0.00039469 -0.00032265 -0.00000013 VJTIM 2 Mu2.0014 In2.005 In1.012 0.29260668 -0.00074600 0.00114510 -0.00000085 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.69142696 0.00057017 0.00050314 0.00000029 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46248209 0.00002154 0.00005917 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45381786 -0.00066215 -0.00099130 0.00000066 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41405754 -0.00012598 -0.00011717 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.36872118 0.00007698 0.00008297 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.31905898 -0.00004632 -0.00007617 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.14673434 0.00073570 0.00048551 0.00000036 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.14041545 0.00006122 0.00007605 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.09833450 0.00064813 0.00032282 0.00000021 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.09521332 0.00000751 0.00000342 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.09203994 -0.00061655 -0.00034291 0.00000021 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.04680173 0.00019582 0.00005012 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.16025877 0.00059754 -0.00051116 -0.00000031 VJTIM 2 Mu2.0014 In2.005 In1.013 0.28179223 -0.00009331 0.00008742 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.72351964 -0.00112363 -0.00092632 0.00000104 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49457477 0.00011029 0.00016771 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.48591053 0.00526617 0.00596180 0.00003140 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44615022 -0.00000661 0.00001858 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.40081386 -0.00018871 -0.00017172 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.35115166 0.00004053 0.00004613 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.17882702 0.00025523 0.00020387 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.17250813 0.00027359 0.00024677 0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.13042718 0.00016805 0.00007870 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.12730600 -0.00008182 -0.00005322 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.12413261 -0.00049190 -0.00034841 0.00000017 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.07889440 0.00003735 0.00001547 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.12816609 0.00002746 0.00000065 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.24969955 0.00090631 -0.00127660 -0.00000116 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.73552709 0.00057510 0.00047596 0.00000027 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50658222 -0.00011182 -0.00015897 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.49791799 -0.00240205 -0.00275463 0.00000662 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45815767 -0.00004780 -0.00006033 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41282131 -0.00003291 -0.00000658 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36315911 0.00003374 0.00007050 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.19083447 -0.00023963 -0.00020084 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18451558 0.00000356 -0.00000653 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.14243463 0.00003214 0.00000122 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.13931345 0.00000235 0.00001242 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13614006 -0.00016935 -0.00012840 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.09090186 0.00001472 0.00000691 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.11615864 -0.00007395 0.00006252 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 0.23769210 -0.00095629 0.00133383 -0.00000128 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.76589697 0.00007498 -0.00009490 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53695211 -0.00011529 -0.00012776 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.52828787 0.00095128 0.00115665 0.00000110 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48852756 0.00003474 0.00008489 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44319120 0.00013290 0.00013603 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39352900 0.00000833 0.00002104 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22120436 -0.00024913 -0.00022063 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21488547 0.00025279 0.00023723 0.00000006 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17280452 0.00034119 0.00024971 0.00000009 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.16968334 -0.00021589 -0.00018085 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16650995 -0.00055793 -0.00048857 0.00000027 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.12127174 0.00001195 0.00000723 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.08578875 -0.00034455 0.00025452 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.20732221 -0.00209184 0.00273838 -0.00000573 VJTIM 2 Mu2.0015 In2.005 In1.016 0.29422989 0.00064521 -0.00103562 -0.00000067 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.77848233 -0.00088755 -0.00085480 0.00000076 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.54953747 -0.00001337 -0.00002630 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.54087323 0.00556870 0.00628869 0.00003502 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50111292 -0.00008028 -0.00016721 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45577656 -0.00006057 -0.00003615 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40611436 0.00002983 0.00002920 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23378972 -0.00006779 -0.00007937 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22747083 -0.00004806 -0.00003154 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18538988 -0.00018194 -0.00012407 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.18226870 -0.00017331 -0.00014853 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17909531 0.00055637 0.00049460 0.00000028 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.13385710 -0.00007013 -0.00004801 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 0.07320339 -0.00008986 0.00007121 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.19473685 -0.00079791 0.00104190 -0.00000083 VJTIM 2 Mu2.0015 In2.005 In1.017 0.28164453 -0.00015815 0.00018070 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.007 0.01455950 0.00004471 0.00000765 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24350437 0.00002969 -0.00002580 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.25216860 -0.00029614 0.00027262 -0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29192892 0.00021438 -0.00022303 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.00904881 0.00009390 0.00001361 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.21989606 -0.00017303 0.00012666 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 0.22856030 -0.00046964 0.00060762 -0.00000029 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26832061 -0.00017411 0.00017430 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57075768 -0.00079127 -0.00082956 0.00000066 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34181282 -0.00011909 -0.00010046 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.33314858 0.00170709 0.00205247 0.00000350 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29338827 -0.00024287 -0.00026244 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24805191 -0.00009731 -0.00010379 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19838971 -0.00015691 -0.00020790 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02606507 0.00034761 0.00005463 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01974618 -0.00036135 -0.00004359 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02233477 0.00122650 -0.00016137 -0.00000020 VJTIM 2 Mu2.0010 In2.006 In1.009 0.02545595 -0.00066693 0.00009631 -0.00000006 VJTIM 2 Mu2.0011 In2.006 In1.009 0.02862934 0.00026313 -0.00005110 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 0.07386755 0.00003691 -0.00001737 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.28092804 -0.00026616 0.00048251 -0.00000013 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.64781773 0.00089469 0.00095292 0.00000085 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41887286 -0.00008380 -0.00011076 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.41020863 -0.00165280 -0.00194043 0.00000321 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.37044831 -0.00036273 -0.00033274 0.00000012 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32511195 0.00000406 0.00003027 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27544976 -0.00001786 0.00000892 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10312511 0.00043410 0.00023772 0.00000010 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09680622 0.00037513 0.00019183 0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05472528 0.00101144 0.00030183 0.00000031 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.05160409 0.00038964 0.00010959 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04843071 -0.00054432 -0.00016523 0.00000009 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.00319250 0.00107494 0.00002034 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.010 0.20386800 -0.00216594 0.00258168 -0.00000559 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.66141935 -0.00144788 -0.00149387 0.00000216 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43247448 -0.00007201 -0.00009116 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.42381025 0.00271042 0.00327763 0.00000888 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38404993 0.00001697 -0.00004059 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33871357 -0.00006479 -0.00006318 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28905137 -0.00000277 -0.00005209 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11672673 -0.00023168 -0.00014872 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.11040784 -0.00029848 -0.00016882 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06832690 -0.00009963 -0.00003625 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.06520571 -0.00055926 -0.00019335 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.06203233 0.00047900 0.00018660 0.00000009 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.01679412 -0.00071858 -0.00007138 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.011 0.19026638 0.00129545 -0.00147299 -0.00000191 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.73102219 -0.00036802 -0.00029900 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50207733 -0.00010993 -0.00008366 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.49341309 0.00064243 0.00064595 0.00000041 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45365278 -0.00027194 -0.00026207 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40831641 0.00014752 0.00015523 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35865422 0.00019574 0.00022051 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18632958 0.00013556 0.00009898 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.18001069 0.00030830 0.00024760 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13792974 0.00031315 0.00019425 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.13480855 -0.00006535 -0.00002089 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.13163517 -0.00012807 -0.00008653 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.08639696 0.00027757 0.00013613 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.012 0.12066353 0.00159402 -0.00089826 -0.00000143 VJTIM 2 Mu2.0014 In2.006 In1.012 0.24219699 0.00012456 0.00003328 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.74183665 0.00021205 0.00024136 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51289178 0.00012720 0.00021529 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.50422755 -0.00026981 -0.00017441 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46446723 -0.00015763 -0.00006132 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41913087 0.00000496 0.00004594 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36946867 0.00001769 0.00004030 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19714403 0.00052918 0.00046726 0.00000025 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.19082514 0.00003620 0.00002193 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.14874419 0.00093990 0.00070347 0.00000066 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.14562301 -0.00056048 -0.00041926 0.00000023 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.14244963 -0.00014330 -0.00011108 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.09721142 0.00065785 0.00035961 0.00000024 VJTIM 2 Mu2.0013 In2.006 In1.013 0.10984908 0.00088728 -0.00044617 -0.00000040 VJTIM 2 Mu2.0014 In2.006 In1.013 0.23138254 0.00032144 -0.00028438 -0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.77392933 -0.00369785 -0.00313233 0.00001158 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54498446 0.00023001 0.00033445 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.53632022 0.00498008 0.00529034 0.00002635 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49655991 0.00014946 0.00024682 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45122355 -0.00007030 -0.00007981 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40156135 0.00046526 0.00048486 0.00000023 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.22923671 -0.00089871 -0.00077759 0.00000070 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22291782 0.00018500 0.00026154 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.18083687 0.00020506 0.00010215 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17771569 -0.00109459 -0.00093814 0.00000103 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17454230 0.00015078 0.00011986 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.12930409 0.00017450 0.00012768 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.014 0.07775640 -0.00143109 0.00066778 -0.00000096 VJTIM 2 Mu2.0014 In2.006 In1.014 0.19928986 0.00080569 -0.00089395 -0.00000072 VJTIM 2 Mu2.0015 In2.006 In1.014 0.28619754 -0.00081637 0.00074234 -0.00000061 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.78593678 0.00189560 0.00164705 0.00000312 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55699191 -0.00026758 -0.00031510 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.54832768 -0.00208881 -0.00232332 0.00000485 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.50856736 -0.00026901 -0.00027812 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46323100 0.00006560 0.00007623 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41356880 -0.00009724 -0.00012723 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24124416 0.00050851 0.00042781 0.00000022 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23492527 -0.00022313 -0.00022717 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19284432 0.00031238 0.00025467 0.00000008 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.18972314 0.00064952 0.00060161 0.00000039 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18654976 0.00015684 0.00017863 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.14131155 0.00025260 0.00017424 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.015 0.06574895 0.00139198 -0.00051442 -0.00000072 VJTIM 2 Mu2.0014 In2.006 In1.015 0.18728241 -0.00060101 0.00068812 -0.00000041 VJTIM 2 Mu2.0015 In2.006 In1.015 0.27419009 0.00040852 -0.00042749 -0.00000017 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.81630666 -0.00016606 -0.00021282 0.00000004 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.58736180 -0.00018459 -0.00018567 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.57869756 0.00007161 0.00017890 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.53893725 0.00000004 0.00007384 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49360089 0.00002759 0.00002107 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44393869 -0.00031995 -0.00037657 0.00000012 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27161405 0.00023218 0.00020588 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26529516 -0.00017002 -0.00014023 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22321421 0.00054217 0.00052420 0.00000028 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.22009303 -0.00013361 -0.00021299 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21691964 -0.00039157 -0.00040723 0.00000016 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.17168143 0.00054277 0.00044524 0.00000024 VJTIM 2 Mu2.0013 In2.006 In1.016 0.03537906 0.00081927 -0.00010258 -0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.016 0.15691252 -0.00107844 0.00117800 -0.00000127 VJTIM 2 Mu2.0015 In2.006 In1.016 0.24382020 0.00031052 -0.00053752 -0.00000017 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.82889202 -0.00325135 -0.00279324 0.00000908 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.59994716 -0.00004355 -0.00006511 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.59128292 0.00426091 0.00459831 0.00001959 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55152261 -0.00021623 -0.00035383 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50618625 -0.00017745 -0.00014516 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.45652405 0.00011787 0.00007107 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28419941 -0.00043278 -0.00042490 0.00000018 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27788052 0.00024955 0.00027494 0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23579957 -0.00009504 -0.00002045 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.23267839 -0.00058877 -0.00056508 0.00000033 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22950500 0.00003400 0.00002367 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18426679 -0.00083734 -0.00072867 0.00000061 VJTIM 2 Mu2.0013 In2.006 In1.017 0.02279370 -0.00016764 0.00004323 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 0.14432716 -0.00020709 0.00026803 -0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.017 0.23123484 -0.00040602 0.00037990 -0.00000015 VJTIM 2 Mu2.0001 In2.007 In1.007 0.00771927 0.00020330 -0.00000602 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23666414 0.00013577 -0.00012141 -0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 0.24532837 0.00058605 -0.00053335 -0.00000031 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28508869 0.00039295 -0.00040695 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.01588904 -0.00004090 0.00000339 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21305583 -0.00003823 0.00005709 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.22172007 0.00076980 -0.00081142 -0.00000062 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26148038 -0.00010689 0.00011704 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.57759791 -0.00087350 -0.00081152 0.00000071 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34865305 -0.00004450 -0.00007341 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.33998881 -0.00310776 -0.00343665 0.00001068 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.30022850 -0.00045348 -0.00053274 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25489214 0.00020198 0.00028052 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20522994 0.00057127 0.00062148 0.00000036 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03290530 0.00007140 0.00001183 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02658641 0.00009293 0.00001821 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01549454 -0.00020457 0.00002182 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 0.01861573 0.00026305 -0.00003062 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02178911 -0.00085749 0.00010931 -0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.009 0.06702732 -0.00003387 0.00002141 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.27408781 -0.00150410 0.00165767 -0.00000249 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65465796 -0.00003807 0.00004777 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42571309 -0.00017090 -0.00021744 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.41704886 0.00247575 0.00289412 0.00000717 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37728854 -0.00067529 -0.00073595 0.00000050 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33195218 -0.00005377 -0.00011761 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28228998 -0.00006480 -0.00011890 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.10996534 0.00010311 0.00008723 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.10364645 0.00020759 0.00012140 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.06156551 0.00355603 0.00121296 0.00000431 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.05844432 -0.00023524 -0.00006214 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.05527094 -0.00186985 -0.00055646 0.00000104 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.01003273 -0.00256783 -0.00015352 0.00000039 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19702777 -0.00105577 0.00126791 -0.00000134 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.66825958 -0.00060620 -0.00061721 0.00000037 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43931471 -0.00005484 -0.00004264 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.43065048 -0.00295650 -0.00348704 0.00001031 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.39089016 0.00009738 0.00008798 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34555380 0.00034969 0.00046756 0.00000016 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29589160 0.00036144 0.00048528 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.12356696 -0.00009886 -0.00009247 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11724807 -0.00007204 -0.00005950 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.07516713 -0.00202743 -0.00084578 0.00000171 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.07204594 -0.00018144 -0.00007933 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.06887256 0.00092384 0.00034361 0.00000032 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.02363435 0.00183357 0.00025540 0.00000047 VJTIM 2 Mu2.0013 In2.007 In1.011 0.18342615 0.00100735 -0.00107995 -0.00000109 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.73786242 0.00014080 0.00020503 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50891755 -0.00007463 -0.00010482 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.50025332 -0.00000976 0.00002458 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.46049300 -0.00036776 -0.00041782 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41515664 -0.00008796 -0.00005574 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36549445 -0.00039191 -0.00040546 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.19316980 0.00073566 0.00061568 0.00000045 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18685092 0.00050985 0.00040859 0.00000021 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14476997 0.00143890 0.00104946 0.00000151 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.14164878 0.00025375 0.00016376 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13847540 -0.00065311 -0.00044895 0.00000029 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.09323719 -0.00045194 -0.00024582 0.00000011 VJTIM 2 Mu2.0013 In2.007 In1.012 0.11382330 0.00249693 -0.00153931 -0.00000384 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23535676 0.00086603 -0.00113279 -0.00000098 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.74867688 0.00091607 0.00083414 0.00000076 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.51973201 -0.00009762 -0.00007677 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.51106778 -0.00083103 -0.00086834 0.00000072 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.47130746 -0.00058985 -0.00063407 0.00000037 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42597110 0.00011986 0.00009166 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37630890 -0.00030563 -0.00037104 0.00000011 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20398426 0.00200235 0.00174953 0.00000350 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19766537 0.00124427 0.00104218 0.00000130 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15558442 0.00208700 0.00157267 0.00000328 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.15246324 0.00225375 0.00171133 0.00000386 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.14928986 -0.00182621 -0.00134577 0.00000246 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.10405165 -0.00178418 -0.00103022 0.00000184 VJTIM 2 Mu2.0013 In2.007 In1.013 0.10300885 0.00167915 -0.00091622 -0.00000154 VJTIM 2 Mu2.0014 In2.007 In1.013 0.22454231 0.00028922 -0.00026406 -0.00000008 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.78076956 -0.00012082 -0.00024499 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55182469 0.00010690 0.00015782 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.54316045 -0.00455796 -0.00506715 0.00002310 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50340014 -0.00040792 -0.00041958 0.00000017 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45806378 0.00032065 0.00041320 0.00000013 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40840158 -0.00057587 -0.00051236 0.00000030 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23607694 0.00242594 0.00231884 0.00000563 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.22975805 0.00114202 0.00106933 0.00000122 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18767710 0.00215170 0.00186906 0.00000402 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.18455592 0.00252683 0.00212563 0.00000537 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.18138253 -0.00108190 -0.00087530 0.00000095 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.13614432 -0.00141304 -0.00097042 0.00000137 VJTIM 2 Mu2.0013 In2.007 In1.014 0.07091617 -0.00043016 0.00021615 -0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.014 0.19244963 -0.00095924 0.00112115 -0.00000108 VJTIM 2 Mu2.0015 In2.007 In1.014 0.27935731 0.00058955 -0.00032534 -0.00000019 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.79277701 -0.00023511 -0.00006438 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56383214 -0.00020038 -0.00019067 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.55516790 0.00240400 0.00276164 0.00000664 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51540759 -0.00004426 -0.00006404 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.47007123 -0.00062119 -0.00064735 0.00000040 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42040903 0.00008476 0.00015167 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24808439 -0.00121179 -0.00116502 0.00000141 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.24176550 -0.00045715 -0.00043860 0.00000020 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.19968455 0.00095373 0.00087767 0.00000084 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.19656337 -0.00239255 -0.00214462 0.00000513 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.19338998 -0.00064786 -0.00059236 0.00000038 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.14815178 -0.00070967 -0.00051386 0.00000036 VJTIM 2 Mu2.0013 In2.007 In1.015 0.05890872 0.00067604 -0.00026080 -0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.015 0.18044218 0.00097766 -0.00110526 -0.00000108 VJTIM 2 Mu2.0015 In2.007 In1.015 0.26734986 -0.00033616 0.00021792 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.82314689 -0.00080329 -0.00054563 0.00000044 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59420203 -0.00029693 -0.00026352 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.58553779 0.00046831 0.00047190 0.00000022 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54577748 0.00014983 0.00018529 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.50044112 0.00078060 0.00080283 0.00000063 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45077892 0.00094954 0.00102338 0.00000097 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27845428 -0.00051828 -0.00049064 0.00000025 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27213539 -0.00001434 -0.00000762 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.23005444 0.00130538 0.00115914 0.00000151 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22693326 -0.00014031 0.00001621 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22375987 -0.00027409 -0.00016621 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17852166 -0.00222604 -0.00180901 0.00000403 VJTIM 2 Mu2.0013 In2.007 In1.016 0.02853883 0.00136272 -0.00022079 -0.00000030 VJTIM 2 Mu2.0014 In2.007 In1.016 0.15007229 0.00190584 -0.00194304 -0.00000370 VJTIM 2 Mu2.0015 In2.007 In1.016 0.23697997 -0.00060559 0.00077178 -0.00000047 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.83573225 -0.00081629 -0.00072883 0.00000059 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60678739 -0.00009383 -0.00011344 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.59812315 -0.00393788 -0.00432852 0.00001705 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55836284 -0.00033542 -0.00042524 0.00000014 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51302648 0.00102079 0.00107542 0.00000110 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46336428 0.00009309 0.00023283 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29103964 -0.00003219 -0.00007473 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28472075 -0.00000369 -0.00004500 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24263980 -0.00219456 -0.00217971 0.00000478 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.23951861 0.00031545 0.00033767 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23634523 0.00151934 0.00149306 0.00000227 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.19110702 0.00318468 0.00270537 0.00000862 VJTIM 2 Mu2.0013 In2.007 In1.017 0.01595347 0.00095765 -0.00008673 -0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.017 0.13748693 0.00069212 -0.00069790 -0.00000048 VJTIM 2 Mu2.0015 In2.007 In1.017 0.22439461 0.00012696 -0.00016295 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29852675 0.00058929 -0.00066987 -0.00000039 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.02942238 0.00006791 -0.00000088 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19952249 0.00007826 -0.00006167 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.20818672 -0.00004165 0.00002662 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24794704 0.00019330 -0.00019023 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29328340 0.00003186 -0.00002562 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.05303068 0.00002293 0.00003411 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17591418 -0.00005704 0.00004565 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.18457842 -0.00007994 0.00010135 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22433873 -0.00011197 0.00011041 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.26967509 -0.00001393 0.00001069 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.61473956 -0.00055588 -0.00055495 0.00000031 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38579469 -0.00006567 -0.00006855 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.37713046 0.00029938 0.00041934 0.00000013 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33737014 -0.00028328 -0.00031594 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29203378 -0.00005090 -0.00005786 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24237158 -0.00009686 -0.00018090 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.07004694 0.00015210 0.00005410 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06372805 -0.00012992 -0.00003700 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02164711 0.00069273 0.00008370 0.00000006 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01852592 -0.00054889 -0.00005972 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01535254 -0.00040641 -0.00003470 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 0.02988567 0.00032941 -0.00005814 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.009 0.23694617 -0.00075181 0.00085505 -0.00000064 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.69179961 0.00035840 0.00040392 0.00000014 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46285474 -0.00010808 -0.00012882 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.45419050 -0.00035695 -0.00042168 0.00000015 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41443019 -0.00042104 -0.00038017 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.36909383 -0.00005355 -0.00003425 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.31943163 -0.00007730 -0.00003466 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14710699 0.00005307 0.00004527 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.14078810 0.00011603 0.00006063 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09870715 0.00057708 0.00027100 0.00000016 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.09558597 -0.00004521 -0.00006741 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.09241258 -0.00012929 -0.00005358 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.04717438 0.00418145 0.00110636 0.00000463 VJTIM 2 Mu2.0013 In2.008 In1.010 0.15988612 -0.00117772 0.00115832 -0.00000136 VJTIM 2 Mu2.0014 In2.008 In1.010 0.28141958 -0.00012134 0.00017237 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.70540123 -0.00066624 -0.00070122 0.00000047 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47645636 -0.00005942 -0.00004269 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.46779212 0.00063973 0.00077289 0.00000049 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42803181 0.00008879 0.00003683 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38269545 0.00007411 0.00004249 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33303325 -0.00005518 -0.00018597 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.16070861 0.00004043 0.00002025 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15438972 -0.00002063 -0.00000973 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11230877 -0.00002074 -0.00001594 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.10918759 0.00004274 0.00008261 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10601420 0.00000466 0.00001424 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.06077599 -0.00279865 -0.00094693 0.00000265 VJTIM 2 Mu2.0013 In2.008 In1.011 0.14628450 0.00082207 -0.00071916 -0.00000059 VJTIM 2 Mu2.0014 In2.008 In1.011 0.26781796 -0.00002357 -0.00002189 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.77500407 -0.00000466 0.00000688 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54605920 -0.00006518 -0.00004169 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.53739497 0.00019108 0.00019240 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49763465 -0.00021906 -0.00021540 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45229829 0.00012628 0.00011574 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40263609 0.00015252 0.00012829 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.23031145 -0.00005563 -0.00005085 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22399256 0.00005477 0.00002802 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18191161 -0.00003924 -0.00010080 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.17879043 -0.00022742 -0.00015534 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17561705 0.00019442 0.00020342 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.13037884 0.00102843 0.00068034 0.00000070 VJTIM 2 Mu2.0013 In2.008 In1.012 0.07668166 0.00144910 -0.00059628 -0.00000086 VJTIM 2 Mu2.0014 In2.008 In1.012 0.19821512 0.00017778 -0.00013098 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.28512280 0.00007113 -0.00012427 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.78581852 0.00024674 0.00025372 0.00000006 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55687366 0.00002107 0.00005839 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.54820942 -0.00016788 -0.00013950 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50844911 -0.00032666 -0.00027442 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46311275 0.00004795 0.00007069 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41345055 -0.00000772 0.00000200 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24112591 0.00006921 0.00003370 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23480702 -0.00015084 -0.00013455 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19272607 0.00048263 0.00040139 0.00000019 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.18960489 -0.00246492 -0.00216348 0.00000533 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18643150 -0.00036545 -0.00031599 0.00000012 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.14119329 0.00326582 0.00230585 0.00000753 VJTIM 2 Mu2.0013 In2.008 In1.013 0.06586720 0.00081245 -0.00029268 -0.00000024 VJTIM 2 Mu2.0014 In2.008 In1.013 0.18740066 0.00022444 -0.00018585 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.27430834 0.00016775 -0.00023020 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.81791120 -0.00160003 -0.00139415 0.00000223 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.58896634 0.00011222 0.00017405 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.58030210 0.00129717 0.00131823 0.00000171 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54054179 -0.00016636 -0.00011314 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49520543 0.00003751 -0.00001746 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44554323 0.00002308 -0.00010584 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27321859 -0.00028384 -0.00029243 0.00000008 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26689970 0.00001828 -0.00000572 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22481875 -0.00043457 -0.00045584 0.00000020 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.22169756 -0.00219113 -0.00192258 0.00000421 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21852418 0.00047867 0.00046641 0.00000022 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.17328597 0.00256151 0.00202275 0.00000518 VJTIM 2 Mu2.0013 In2.008 In1.014 0.03377452 -0.00062616 0.00013146 -0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.014 0.15530798 0.00016162 -0.00014694 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.014 0.24221566 -0.00021162 0.00018131 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.82991865 0.00084975 0.00076560 0.00000065 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60097379 -0.00019083 -0.00017647 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.59230955 -0.00054178 -0.00057348 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55254924 -0.00008950 -0.00008692 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.50721288 -0.00000363 0.00001984 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.45755068 0.00065030 0.00063564 0.00000041 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28522604 0.00021858 0.00018662 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27890715 0.00007180 0.00005885 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23682620 -0.00101574 -0.00109710 0.00000111 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23370502 0.00263266 0.00266427 0.00000701 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.23053163 0.00073692 0.00078483 0.00000058 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18529342 0.00076286 0.00064334 0.00000049 VJTIM 2 Mu2.0013 In2.008 In1.015 0.02176707 0.00073884 -0.00009441 -0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.015 0.14330053 -0.00009482 0.00009538 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.23020821 0.00009998 -0.00009722 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.86028854 -0.00014537 -0.00014740 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.63134367 -0.00026809 -0.00021926 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.62267944 0.00006848 0.00011686 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58291912 -0.00001066 0.00005201 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.53758276 0.00006050 0.00004041 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.48792057 -0.00083084 -0.00080314 0.00000067 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31559592 0.00039367 0.00037741 0.00000015 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.30927704 0.00025384 0.00021580 0.00000005 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26719609 0.00123628 0.00141318 0.00000175 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26407490 -0.00141906 -0.00157029 0.00000223 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.26090152 -0.00058155 -0.00068341 0.00000040 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21566331 0.00277510 0.00246470 0.00000684 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.00860281 0.00074059 0.00002945 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.016 0.11293065 -0.00021573 0.00019101 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.016 0.19983832 0.00006533 -0.00012049 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 0.27397047 0.00078554 -0.00076659 -0.00000060 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.87287390 -0.00152546 -0.00133312 0.00000203 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64392903 -0.00003177 -0.00004682 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.63526480 0.00114635 0.00119787 0.00000137 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59550448 -0.00012082 -0.00023931 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.55016812 0.00015162 0.00008154 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.50050593 -0.00041931 -0.00055992 0.00000023 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.32818128 -0.00019148 -0.00013874 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32186239 0.00005274 0.00006085 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.27978145 0.00121130 0.00126164 0.00000153 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27666026 -0.00048177 -0.00057686 0.00000028 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27348688 -0.00062094 -0.00062692 0.00000039 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22824867 -0.00419265 -0.00382935 0.00001606 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.02118817 0.00027493 0.00002218 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.017 0.10034529 -0.00003059 0.00003446 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.18725296 -0.00011166 0.00008596 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.26138511 0.00025596 -0.00025855 -0.00000007 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.05053401 -0.00001568 0.00000276 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17841086 0.00008766 -0.00007251 -0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 0.18707509 -0.00054838 0.00051523 -0.00000028 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22683541 0.00040856 -0.00038316 -0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27217177 0.00012836 -0.00011134 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.07414231 -0.00009470 -0.00005456 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15480255 -0.00000670 0.00002692 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.16346679 -0.00063416 0.00041310 -0.00000026 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20322710 -0.00004989 0.00004812 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24856346 0.00016905 -0.00017163 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29822566 0.00043281 -0.00044390 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.63585119 0.00035158 0.00035419 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40690632 0.00003228 0.00002111 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.39824209 0.00188687 0.00204145 0.00000385 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35848177 -0.00060675 -0.00071302 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31314541 -0.00016820 -0.00019722 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26348322 -0.00057641 -0.00061906 0.00000036 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.09115857 -0.00038113 -0.00017783 0.00000007 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08483968 0.00086754 0.00039373 0.00000034 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04275874 0.00068880 0.00015585 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03963755 0.00086138 0.00018516 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03646417 -0.00014940 -0.00003111 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 0.00877404 0.00037741 -0.00001718 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.21583454 -0.00213927 0.00211637 -0.00000453 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.71291124 -0.00036698 -0.00033175 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48396637 -0.00022780 -0.00023413 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.47530213 -0.00131133 -0.00131944 0.00000173 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43554182 -0.00057599 -0.00070320 0.00000041 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.39020546 -0.00006896 -0.00001594 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.34054326 0.00034184 0.00035598 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16821862 0.00057930 0.00039992 0.00000023 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.16189973 -0.00039494 -0.00030238 0.00000012 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.11981878 0.00009903 0.00005734 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.11669760 -0.00046217 -0.00025583 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.11352421 -0.00033086 -0.00018074 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.06828601 -0.00035309 -0.00013141 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.010 0.13877449 0.00028369 -0.00023553 -0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.010 0.26030795 -0.00030968 0.00036892 -0.00000011 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.72651286 0.00141572 0.00124394 0.00000176 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49756799 0.00009866 0.00012803 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.48890375 0.00008761 0.00006711 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44914344 -0.00014413 -0.00013985 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40380708 -0.00006305 -0.00010090 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35414488 -0.00083195 -0.00092348 0.00000077 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.18182024 0.00042387 0.00032738 0.00000014 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17550135 0.00043735 0.00030279 0.00000013 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.13342040 0.00037088 0.00023915 0.00000009 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.13029922 0.00110929 0.00069260 0.00000077 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12712583 -0.00018436 -0.00012698 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.08188763 0.00062994 0.00026557 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.011 0.12517287 0.00065403 -0.00041667 -0.00000027 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24670633 0.00016953 -0.00016120 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.79611570 0.00090467 0.00066474 0.00000060 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56717083 0.00000095 -0.00007279 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.55850660 -0.00110890 -0.00110369 0.00000122 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51874628 -0.00041351 -0.00045033 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47340992 0.00023354 0.00021964 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42374772 -0.00009638 -0.00009815 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.25142308 0.00055887 0.00049596 0.00000028 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24510419 -0.00027326 -0.00028679 0.00000008 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20302324 0.00029884 0.00026074 0.00000008 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.19990206 0.00006252 0.00004762 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19672868 -0.00038581 -0.00032352 0.00000012 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.15149047 0.00006489 0.00004038 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.05557003 0.00232809 -0.00071632 -0.00000167 VJTIM 2 Mu2.0014 In2.009 In1.012 0.17710349 0.00010207 -0.00007923 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.26401116 0.00000083 0.00003056 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.80693015 -0.00090996 -0.00068421 0.00000062 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57798529 -0.00030920 -0.00033777 0.00000010 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.56932105 0.00170874 0.00175285 0.00000300 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52956074 -0.00021207 -0.00026581 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48422438 -0.00002951 0.00003794 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43456218 0.00054782 0.00060238 0.00000033 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.26223754 -0.00090739 -0.00088645 0.00000080 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25591865 0.00040962 0.00044547 0.00000018 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21383770 0.00010669 0.00007840 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.21071652 -0.00053924 -0.00046050 0.00000025 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20754313 0.00016600 0.00016155 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.16230492 -0.00047165 -0.00035856 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.013 0.04475557 0.00083736 -0.00019427 -0.00000016 VJTIM 2 Mu2.0014 In2.009 In1.013 0.16628903 0.00043587 -0.00037415 -0.00000016 VJTIM 2 Mu2.0015 In2.009 In1.013 0.25319671 -0.00020190 0.00017232 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.83902283 0.00100009 0.00079540 0.00000080 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.61007797 -0.00010379 -0.00010141 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.60141373 -0.00096471 -0.00090094 0.00000087 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.56165342 -0.00013346 -0.00016738 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.51631706 0.00001105 -0.00004159 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.46665486 -0.00019129 -0.00019909 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.29433022 0.00021152 0.00019410 0.00000004 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.28801133 -0.00040876 -0.00043861 0.00000018 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.24593038 -0.00009050 -0.00007128 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.24280919 0.00042409 0.00038441 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.23963581 -0.00014211 -0.00013872 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.19439760 -0.00019017 -0.00016148 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.014 0.01266289 -0.00023981 0.00001230 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 0.13419635 -0.00021265 0.00014655 -0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.014 0.22110403 0.00014492 -0.00015568 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.014 0.29523617 -0.00017795 0.00020740 -0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.85103028 0.00044868 0.00026582 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.62208542 0.00008022 0.00009113 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.61342118 -0.00024177 -0.00027298 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.57366087 -0.00043760 -0.00046576 0.00000020 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.52832451 0.00014065 0.00014874 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.47866231 -0.00066900 -0.00073395 0.00000049 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.30633767 0.00054672 0.00053050 0.00000029 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.30001878 0.00026229 0.00022116 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.25793783 0.00046327 0.00047188 0.00000022 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.25481665 0.00040431 0.00037277 0.00000015 VJTIM 2 Mu2.0011 In2.009 In1.015 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0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.008 0.18354239 -0.00000188 0.00000173 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.008 0.19595107 0.00001445 -0.00001633 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.008 0.21582140 -0.00001113 0.00001213 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.008 0.22524238 0.00000100 0.00000246 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.008 0.25282432 0.00001682 -0.00002340 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.008 In2.008 0.26858998 0.00001049 -0.00001812 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In2.008 In2.008 0.28057666 0.00001311 -0.00001701 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.005 0.23222472 0.00000122 0.00000466 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25682233 0.00001542 -0.00001744 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26923101 0.00030632 -0.00036297 -0.00000011 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28910134 0.00008366 -0.00010718 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29852231 -0.00010700 0.00011760 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.006 0.18181503 -0.00042123 0.00042800 -0.00000018 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20641264 -0.00002313 0.00002730 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21882132 0.00016708 -0.00021310 -0.00000004 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23869165 0.00062238 -0.00074307 -0.00000046 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24811262 0.00048619 -0.00055806 -0.00000027 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27569457 -0.00027208 0.00034335 -0.00000009 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.006 0.29146023 0.00045460 -0.00058520 -0.00000027 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17497480 0.00030208 -0.00030195 -0.00000009 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19957241 0.00000557 0.00000615 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21198109 0.00063669 -0.00070101 -0.00000045 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23185142 -0.00048616 0.00058175 -0.00000028 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24127239 -0.00099241 0.00119653 -0.00000119 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26885434 0.00013093 -0.00017269 -0.00000002 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28462000 -0.00057201 0.00074503 -0.00000043 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29660668 -0.00198409 0.00257158 -0.00000510 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13783315 -0.00006075 0.00005017 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.16243076 0.00001178 -0.00000951 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17483944 -0.00002173 0.00002172 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19470977 0.00008028 -0.00008601 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20413075 0.00014864 -0.00015761 -0.00000002 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.008 0.23171269 -0.00001370 0.00001659 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24747835 0.00011874 -0.00014259 -0.00000002 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25946503 -0.00008912 0.00009473 -0.00000001 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.008 0.28075239 -0.00007412 0.00009269 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.008 0.29657330 0.00023017 -0.00029593 -0.00000007 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.11672152 -0.00001216 0.00000687 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.14131913 0.00030916 -0.00026037 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.15372781 -0.00128427 0.00115264 -0.00000148 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.17359814 0.00011621 -0.00011338 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.18301912 0.00094062 -0.00096374 -0.00000091 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.21060106 -0.00006521 0.00006947 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22636672 0.00053788 -0.00061225 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.23835340 0.00237355 -0.00279068 -0.00000662 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.25964076 -0.00008209 0.00010171 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.27546167 -0.00011347 0.00013443 -0.00000002 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.28490477 0.00192166 -0.00241208 -0.00000464 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.29232693 0.00116950 -0.00153668 -0.00000180 VJAIP 1 Mu1.0001 Se1.036 In2.009 In2.009 0.29620733 0.00012832 -0.00005466 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.28092820 -0.00006968 0.00008181 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26834284 -0.00055441 0.00072439 -0.00000040 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29723968 -0.00024115 0.00034242 -0.00000008 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27289585 0.00094533 -0.00119103 -0.00000113 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.26088840 -0.00018745 0.00022935 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28978524 0.00005030 -0.00007296 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.23051851 0.00030169 -0.00035262 -0.00000011 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25941535 0.00015750 -0.00018033 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21793315 0.00092349 -0.00106596 -0.00000098 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24682999 0.00061154 -0.00074634 -0.00000046 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29765977 0.00010524 -0.00026204 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29814830 0.00068848 -0.00092232 -0.00000063 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26605562 -0.00151408 0.00189070 -0.00000286 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29495246 -0.00044365 0.00053830 -0.00000024 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25404817 0.00024594 -0.00027119 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28294501 -0.00031794 0.00045294 -0.00000014 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22367828 -0.00020372 0.00023408 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25257512 -0.00057564 0.00069351 -0.00000040 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.21109292 -0.00105697 0.00119489 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In1.016 0.21543347 0.00010827 -0.00012006 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.26626325 -0.00006455 0.00007469 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.29384927 0.00005956 -0.00005276 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.17395127 0.00009142 -0.00010852 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20284811 0.00021576 -0.00025755 -0.00000006 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.25367789 -0.00009227 0.00004248 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.28126391 0.00002013 -0.00001598 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.25070947 0.00075780 -0.00090570 -0.00000069 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27960632 -0.00003300 0.00005142 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23989502 -0.00039663 0.00050147 -0.00000020 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26879186 -0.00044765 0.00055928 -0.00000025 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20780234 0.00145163 -0.00160164 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In2.009 In1.017 0.18173648 0.00013426 -0.00013475 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.23256626 -0.00088405 0.00102947 -0.00000091 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.26015228 0.00054022 -0.00070005 -0.00000038 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.28640194 -0.00113253 0.00142428 -0.00000161 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.29561028 -0.00157420 0.00203709 -0.00000321 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.29863311 0.00049742 -0.00056190 -0.00000028 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29908163 0.00000887 -0.00003019 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26698895 0.00003690 -0.00005059 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29158656 -0.00008089 0.00010815 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25498150 0.00004143 -0.00004017 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27957911 0.00001138 -0.00002458 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29198779 -0.00027994 0.00035821 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22461161 0.00003034 -0.00001543 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24920922 -0.00002767 0.00005898 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26161790 -0.00020777 0.00026783 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.28148824 -0.00012160 0.00014651 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.29090921 0.00015440 -0.00016306 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21202625 0.00006075 -0.00005508 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23662386 -0.00007435 0.00010657 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.24903254 0.00006108 -0.00004746 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26890288 -0.00012465 0.00016542 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27832385 -0.00007482 0.00010907 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23584387 -0.00031754 0.00040114 -0.00000013 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.26044149 0.00012932 -0.00015303 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27285016 -0.00016640 0.00017116 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29272050 0.00017534 -0.00022935 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22502942 0.00004431 -0.00005311 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.24962703 0.00008914 -0.00015122 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26203571 -0.00057759 0.00072456 -0.00000042 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28190604 0.00019428 -0.00027015 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29132702 -0.00018267 0.00021708 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19293674 -0.00002062 0.00002781 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21753435 -0.00001075 0.00001148 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.22994303 -0.00011463 0.00012980 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24981336 -0.00005178 0.00005548 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25923434 0.00007199 -0.00009880 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28681628 -0.00005808 0.00008787 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.18092929 -0.00011659 0.00011619 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20552690 0.00002770 -0.00002243 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21793558 0.00005747 -0.00006093 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23780591 0.00016768 -0.00020024 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24722689 -0.00009610 0.00011656 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27480883 -0.00005640 0.00007627 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29057449 0.00011208 -0.00013474 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.15055940 -0.00015995 0.00012964 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17515701 0.00004175 -0.00005068 0.00000000 VJAIP 2 Mu2.0001 Se1.026 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Se1.032 In2.009 In1.012 0.26325991 0.00016407 -0.00017690 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27908083 -0.00001424 0.00001133 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28852393 0.00073678 -0.00095362 -0.00000070 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29594609 0.00062947 -0.00081474 -0.00000051 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29982649 0.00017494 -0.00024401 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10952622 -0.00026883 0.00018165 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13412383 -0.00028282 0.00022894 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14653251 0.00049050 -0.00041290 -0.00000020 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16640284 0.00032337 -0.00031628 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17582382 -0.00040861 0.00040561 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20340576 -0.00008839 0.00009387 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21917142 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Mu2.0001 Se1.024 In2.009 In1.017 0.02247084 0.00009773 -0.00001346 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.27971764 -0.00007584 0.00010037 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04706846 -0.00007230 0.00002398 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05947714 0.00006066 -0.00001457 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07934747 -0.00020334 0.00010710 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08876844 -0.00049536 0.00028330 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11635039 0.00010810 -0.00007239 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13211605 -0.00027631 0.00021900 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14410273 -0.00051570 0.00044295 -0.00000023 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16539008 0.00001515 -0.00000391 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18121100 -0.00024908 0.00027797 -0.00000007 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19065410 -0.00002757 0.00001099 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19807626 -0.00049277 0.00052487 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20195665 -0.00000637 -0.00001882 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21782546 -0.00042105 0.00045781 -0.00000019 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22966228 0.00030055 -0.00034618 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23504817 0.00029544 -0.00032869 -0.00000010 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26171511 -0.00012238 0.00012867 -0.00000002 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27127526 -0.00012564 0.00016203 -0.00000002 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29831256 0.00002728 -0.00002034 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25432863 0.00020194 -0.00028580 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28322547 0.00017653 -0.00024779 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24351418 -0.00012267 0.00013241 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27241102 0.00003573 -0.00005969 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23269972 0.00023405 -0.00028373 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26159656 0.00036998 -0.00047138 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29462596 0.00022756 -0.00029748 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28102434 -0.00007488 0.00010917 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21142150 -0.00018697 0.00021471 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24031834 -0.00008788 0.00010232 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29114812 -0.00019145 0.00026401 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20060704 -0.00015786 0.00017733 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22950388 0.00021931 -0.00026318 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28033366 0.00023394 -0.00028945 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16851436 -0.00032897 0.00031840 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19741120 0.00008913 -0.00010353 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24824098 0.00041345 -0.00050421 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27582700 -0.00021907 0.00029071 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28261851 -0.00023545 0.00030755 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26901689 0.00022996 -0.00029962 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29791373 0.00008608 -0.00013206 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19941405 0.00019035 -0.00020803 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22831089 0.00014146 -0.00017527 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27914067 0.00020932 -0.00028260 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18859959 -0.00017972 0.00018666 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21749643 -0.00037962 0.00044096 -0.00000017 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26832621 -0.00027883 0.00034914 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29591222 -0.00011537 0.00016147 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15650691 0.00026570 -0.00024399 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18540375 -0.00020866 0.00022694 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23623353 -0.00049599 0.00058979 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26381955 0.00020506 -0.00026039 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29006921 -0.00020760 0.00025429 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29927755 -0.00065826 0.00085495 -0.00000056 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14449946 0.00002035 -0.00002184 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17339630 0.00032053 -0.00032450 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22422608 0.00045121 -0.00053064 -0.00000024 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25181209 0.00000612 -0.00001306 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27806176 -0.00003867 0.00005251 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28727010 0.00028498 -0.00036625 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29029293 0.00015901 -0.00021223 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25224862 -0.00016650 0.00021122 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28114546 0.00008774 -0.00009906 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23864700 0.00015792 -0.00020530 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26754384 0.00009299 -0.00013565 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16904416 0.00014512 -0.00014235 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19794100 0.00015574 -0.00017830 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24877078 0.00015792 -0.00020398 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27635679 -0.00018276 0.00024512 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15822970 -0.00020694 0.00019165 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18712654 -0.00038798 0.00040688 -0.00000016 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23795632 -0.00016770 0.00020468 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26554234 -0.00006096 0.00008336 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29179200 0.00033773 -0.00043786 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12613703 0.00016824 -0.00012791 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15503387 -0.00025827 0.00024164 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20586365 -0.00033095 0.00036766 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23344966 0.00021092 -0.00024294 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25969932 -0.00007292 0.00008005 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26890767 -0.00042150 0.00053511 -0.00000023 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27193050 0.00004181 -0.00004169 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29503494 -0.00060459 0.00078865 -0.00000048 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11412957 0.00007949 -0.00006180 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14302641 0.00043897 -0.00038432 -0.00000017 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19385619 0.00043132 -0.00047234 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22144221 -0.00006771 0.00006954 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24769187 -0.00014175 0.00017722 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25690021 0.00022800 -0.00028526 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25992304 -0.00001873 0.00000961 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28302748 0.00065560 -0.00084480 -0.00000055 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08375969 0.00007721 -0.00004604 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11265653 0.00030137 -0.00021882 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16348631 0.00022876 -0.00022674 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19107232 -0.00008465 0.00008541 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21732198 -0.00013996 0.00016782 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22653033 0.00008007 -0.00009568 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22955316 -0.00008987 0.00010021 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25265760 0.00039687 -0.00049305 -0.00000020 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27284260 -0.00023105 0.00029218 -0.00000007 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28121289 0.00012638 -0.00016436 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23966326 0.00007265 -0.00008397 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26856010 0.00002889 -0.00003457 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22606164 0.00004848 -0.00006470 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25495848 0.00011274 -0.00014295 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15645880 -0.00006287 0.00005584 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18535564 0.00005301 -0.00006553 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23618542 -0.00002620 0.00003250 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26377143 -0.00004471 0.00006799 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29002110 0.00010754 -0.00012930 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29922944 -0.00002872 0.00004443 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14564434 -0.00025028 0.00022522 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17454118 -0.00014483 0.00014627 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22537096 0.00007667 -0.00007852 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25295698 -0.00005628 0.00007186 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27920664 0.00040971 -0.00053035 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28841498 0.00025870 -0.00033698 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29143781 -0.00004472 0.00004627 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11355167 -0.00018805 0.00013626 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14244851 -0.00011301 0.00009447 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19327829 0.00020167 -0.00020811 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22086430 -0.00007011 0.00009327 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24711396 0.00024348 -0.00029175 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25632231 0.00031277 -0.00037331 -0.00000012 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25934514 -0.00012371 0.00013690 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28244958 -0.00004521 0.00006160 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10154421 0.00017278 -0.00011565 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13044106 0.00018265 -0.00014780 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18127083 -0.00013964 0.00013276 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20885685 0.00003050 -0.00003938 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23510651 -0.00025239 0.00030068 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24431485 -0.00030954 0.00036740 -0.00000011 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24733768 0.00013611 -0.00014838 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27044212 0.00014994 -0.00019343 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29062713 0.00036761 -0.00045771 -0.00000017 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29899741 0.00036625 -0.00048617 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07117433 0.00013034 -0.00006325 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10007117 0.00014735 -0.00010005 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15090095 -0.00008548 0.00007030 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17848696 0.00001585 -0.00001184 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20473662 -0.00019000 0.00021816 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21394497 -0.00022148 0.00025070 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21696780 0.00012852 -0.00013727 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24007224 0.00011806 -0.00015172 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26025724 0.00028362 -0.00034773 -0.00000010 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26862753 0.00026412 -0.00034006 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.05858897 -0.00002304 0.00000806 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08748581 0.00000401 -0.00000593 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13831559 0.00007812 -0.00006558 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16590160 -0.00002673 0.00003295 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19215126 0.00003296 -0.00002589 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20135961 0.00005204 -0.00004892 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20438244 -0.00002382 0.00002312 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22748688 0.00000385 -0.00000595 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24767189 -0.00007377 0.00008275 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25604217 -0.00007109 0.00008267 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29284778 -0.00004745 0.00006248 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29990770 -0.00006208 0.00007534 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29202769 -0.00015074 0.00015053 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24161799 -0.00085442 0.00107095 -0.00000092 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27051484 -0.00002339 0.00010026 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19120830 0.00042211 -0.00045611 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22010515 0.00084061 -0.00097313 -0.00000082 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27093492 0.00135582 -0.00188568 -0.00000256 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29852094 -0.00048332 0.00070987 -0.00000034 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23477777 -0.00089056 0.00105756 -0.00000094 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26367461 0.00008641 -0.00008393 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18436808 -0.00125149 0.00129055 -0.00000162 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21326492 0.00013632 -0.00019192 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26409470 0.00103721 -0.00122739 -0.00000127 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29168071 -0.00083291 0.00117825 -0.00000098 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17752785 -0.00052780 0.00049927 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20642469 0.00073122 -0.00085162 -0.00000062 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25725447 0.00119745 -0.00144312 -0.00000173 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28484048 -0.00037223 0.00054945 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27168833 0.00017044 -0.00016169 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19763612 -0.00063242 0.00069212 -0.00000044 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22653296 0.00007272 -0.00005282 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27736274 0.00038842 -0.00058462 -0.00000023 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14722643 -0.00028397 0.00023138 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17612327 0.00055474 -0.00059103 -0.00000033 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22695305 0.00098550 -0.00128164 -0.00000126 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25453906 -0.00039557 0.00051271 -0.00000020 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28078872 0.00086582 -0.00105868 -0.00000092 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28999707 -0.00034270 0.00045454 -0.00000016 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29301990 -0.00048224 0.00051949 -0.00000025 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14038620 -0.00073242 0.00060537 -0.00000044 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16928304 0.00041215 -0.00043349 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22011282 0.00098737 -0.00111190 -0.00000110 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24769883 -0.00045004 0.00059344 -0.00000027 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27394849 0.00164148 -0.00203492 -0.00000334 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28315684 -0.00026359 0.00033912 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28617967 -0.00032865 0.00034144 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.10324455 -0.00022213 0.00012984 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.13214139 0.00023964 -0.00020933 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.18297117 0.00061948 -0.00069347 -0.00000043 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.21055719 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-0.00029287 0.00028747 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25283686 0.00124240 -0.00148221 -0.00000184 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26204521 -0.00062323 0.00074314 -0.00000046 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26506804 -0.00039858 0.00043534 -0.00000017 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28817248 0.00154208 -0.00196383 -0.00000303 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08213292 -0.00060088 0.00032388 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11102976 0.00024741 -0.00016330 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16185954 0.00082101 -0.00072916 -0.00000060 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18944556 -0.00026521 0.00026268 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21569522 0.00124795 -0.00139441 -0.00000174 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22490356 -0.00026508 0.00030712 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22792639 -0.00046418 0.00050042 -0.00000023 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25103083 0.00057867 -0.00070636 -0.00000041 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27121584 0.00067635 -0.00084725 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27958612 -0.00082715 0.00104349 -0.00000086 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.06102129 -0.00113979 0.00045099 -0.00000051 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08991813 0.00080693 -0.00046498 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.14074791 0.00140855 -0.00117596 -0.00000166 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16833393 -0.00078107 0.00074720 -0.00000058 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19458359 0.00132411 -0.00136447 -0.00000181 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20379193 0.00093632 -0.00100642 -0.00000094 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20681476 -0.00044438 0.00041938 -0.00000019 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22991920 0.00159220 -0.00182918 -0.00000291 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.25010421 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Mu1.0001 Se1.024 In1.015 In1.013 0.24429982 0.00007593 -0.00009258 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.26889743 -0.00007380 0.00009052 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.28130611 -0.00068966 0.00087655 -0.00000060 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.014 0.21220714 -0.00020206 0.00021956 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.014 0.23680475 -0.00006491 0.00004433 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.014 0.24921343 0.00048431 -0.00058195 -0.00000028 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.014 0.26908376 0.00028992 -0.00032112 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.014 0.27850474 -0.00002611 0.00004390 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.011 0.29434723 0.00008756 -0.00013475 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.012 0.22474439 -0.00005976 0.00006087 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.012 0.24934200 -0.00039918 0.00049179 -0.00000020 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.012 0.26175068 0.00006383 -0.00010804 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.012 0.28162101 0.00010045 -0.00016193 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.012 0.29104199 0.00007785 -0.00010589 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.013 0.21392993 0.00005246 -0.00006409 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.013 0.23852754 0.00007728 -0.00009656 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.013 0.25093622 0.00003711 -0.00008009 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.013 0.27080655 -0.00028598 0.00038468 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.013 0.28022753 -0.00000105 -0.00000158 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.014 0.18183725 -0.00021608 0.00017366 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.014 0.20643487 -0.00005674 0.00005526 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.014 0.21884354 0.00037893 -0.00042003 -0.00000016 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.014 0.23871388 0.00025200 -0.00037821 -0.00000010 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.24813485 0.00018324 -0.00023973 -0.00000004 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.27571680 -0.00012111 0.00012193 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.29148246 0.00012308 -0.00010981 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.16982980 0.00013165 -0.00010447 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.015 0.19442741 0.00004620 -0.00004326 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.20683609 -0.00014177 0.00013108 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.015 0.22670643 -0.00031810 0.00040451 -0.00000013 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.015 0.23612740 0.00006275 -0.00008337 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.015 0.26370935 0.00017020 -0.00018919 -0.00000003 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.015 0.27947501 -0.00020203 0.00023747 -0.00000005 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.015 0.29146168 0.00016942 -0.00025437 -0.00000004 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.010 0.29536349 0.00072123 -0.00092043 -0.00000066 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.011 0.28176187 0.00100186 -0.00128540 -0.00000129 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.012 0.21215903 -0.00028398 0.00033148 -0.00000009 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.012 0.23675664 -0.00072754 0.00089731 -0.00000065 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.012 0.24916532 0.00010616 -0.00014094 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.012 0.26903565 -0.00000541 -0.00000082 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.012 0.27845663 0.00021667 -0.00027697 -0.00000006 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.013 0.20134457 -0.00008962 0.00008950 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.013 0.22594218 -0.00007533 0.00008574 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.013 0.23835086 0.00127759 -0.00154422 -0.00000197 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.013 0.25822120 -0.00007009 0.00013833 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.013 0.26764217 -0.00011302 0.00017093 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.013 0.29522412 -0.00005112 0.00004883 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.014 0.16925189 -0.00010675 0.00006886 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.014 0.19384951 -0.00026016 0.00027905 -0.00000007 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.014 0.20625818 0.00002795 -0.00000756 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.014 0.22612852 0.00012759 -0.00020601 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.014 0.23554949 0.00052760 -0.00059879 -0.00000032 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.26313144 0.00004245 -0.00008768 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.27889710 0.00002470 0.00001341 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.29088378 -0.00020298 0.00032422 -0.00000007 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.15724444 0.00027865 -0.00023708 -0.00000007 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.18184205 0.00010698 -0.00007463 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.19425073 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Mu1.0001 Se1.030 In1.017 In1.016 0.23651976 -0.00024601 0.00026227 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.016 0.24850644 0.00038676 -0.00052987 -0.00000020 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.016 0.26979379 0.00012434 -0.00004428 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.017 In1.016 0.28561471 -0.00051514 0.00081904 -0.00000042 VJAIM 1 Mu1.0001 Se1.034 In1.017 In1.016 0.29505781 0.00068402 -0.00080500 -0.00000055 VJAIM 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29731822 0.00007435 -0.00008283 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.005 0.29047799 -0.00014184 0.00019974 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.006 0.24006830 -0.00041558 0.00049023 -0.00000020 VJAIM 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26466592 -0.00006041 0.00009833 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27707459 0.00043985 -0.00058514 -0.00000026 VJAIM 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29694493 0.00054714 -0.00068321 -0.00000037 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.005 0.25333635 -0.00000483 0.00001167 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27793396 0.00001351 -0.00002907 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.005 0.29034264 -0.00002707 0.00005056 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.006 0.20292666 -0.00000130 -0.00000721 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.006 0.22752427 -0.00002599 0.00003956 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.006 0.23993295 -0.00001985 0.00002043 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.006 0.25980328 0.00001477 -0.00000749 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.006 0.26922425 0.00004249 -0.00004631 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.006 0.29680620 0.00000944 -0.00001769 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19608643 0.00008018 -0.00007876 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.22068404 -0.00000954 -0.00000431 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23309272 0.00004223 -0.00003916 0.00000000 VJAIM 1 Mu1.0001 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0.00108686 -0.00000102 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24811262 -0.00024092 0.00031895 -0.00000008 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27569457 0.00042207 -0.00052328 -0.00000022 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.006 0.29146023 -0.00042778 0.00054867 -0.00000023 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17497480 -0.00043177 0.00042941 -0.00000019 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19957241 -0.00061707 0.00066081 -0.00000041 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21198109 0.00138228 -0.00152595 -0.00000211 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23185142 0.00049347 -0.00057224 -0.00000028 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24127239 -0.00006010 0.00004931 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26885434 -0.00005811 0.00007463 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28462000 -0.00012273 0.00015320 -0.00000002 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29660668 -0.00107672 0.00140449 -0.00000151 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13783315 0.00012819 -0.00010478 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.16243076 -0.00003235 0.00001821 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17483944 0.00000395 0.00001061 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19470977 -0.00014686 0.00014974 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20413075 -0.00018166 0.00019706 -0.00000004 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.008 0.23171269 0.00003203 -0.00003256 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24747835 -0.00022913 0.00025455 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25946503 0.00031047 -0.00039882 -0.00000012 VJAIM 1 Mu1.0001 Se1.032 In2.009 In2.008 0.28075239 0.00009724 -0.00011831 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In2.009 In2.008 0.29657330 -0.00038197 0.00049746 -0.00000019 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.28092820 -0.00011185 0.00015629 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26834284 -0.00059642 0.00077880 -0.00000046 VJAIM 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29723968 -0.00031570 0.00048741 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27289585 0.00071577 -0.00086667 -0.00000062 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.26088840 -0.00039620 0.00047588 -0.00000019 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28978524 -0.00038355 0.00046101 -0.00000018 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.23051851 0.00018491 -0.00021810 -0.00000004 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25941535 -0.00034212 0.00041159 -0.00000014 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21793315 0.00084890 -0.00094128 -0.00000080 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24682999 0.00036572 -0.00042313 -0.00000015 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29765977 0.00050838 -0.00078648 -0.00000040 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29814830 0.00003151 -0.00007333 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26605562 -0.00041190 0.00045840 -0.00000019 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29495246 -0.00080331 0.00098541 -0.00000079 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25404817 0.00041882 -0.00048881 -0.00000020 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28294501 0.00070354 -0.00087187 -0.00000061 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22367828 0.00009822 -0.00009850 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25257512 0.00061172 -0.00074522 -0.00000046 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.21109292 -0.00037331 0.00039005 -0.00000015 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23998976 0.00005550 -0.00013707 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.29081954 -0.00097840 0.00127273 -0.00000125 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27182110 0.00015345 -0.00017952 -0.00000003 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.26100665 0.00011972 -0.00015003 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28990349 -0.00017338 0.00022947 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22891397 0.00004505 -0.00004003 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25781081 0.00030831 -0.00036171 -0.00000011 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.21690652 0.00005853 -0.00005769 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24580336 -0.00026677 0.00033025 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.29663314 -0.00011444 0.00018789 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.18653663 -0.00002101 0.00002053 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.21543347 0.00012804 -0.00016451 -0.00000002 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.016 0.26626325 -0.00011578 0.00011826 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.016 0.29384927 0.00008460 -0.00013312 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.017 0.17395127 0.00007217 -0.00006265 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20284811 0.00029530 -0.00031836 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.017 0.25367789 -0.00012451 0.00009394 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.017 0.28126391 0.00002866 -0.00000015 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.012 0.25070947 -0.00002665 0.00002978 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27960632 -0.00057518 0.00069402 -0.00000040 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23989502 0.00038569 -0.00041020 -0.00000016 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26879186 0.00085945 -0.00109261 -0.00000094 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20780234 0.00002233 -0.00002139 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23669918 -0.00048629 0.00053947 -0.00000026 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28752896 -0.00011609 0.00016456 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.19579489 -0.00013401 0.00013371 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22469173 -0.00057994 0.00066585 -0.00000039 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27552151 -0.00074528 0.00093298 -0.00000070 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.16542500 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Mu2.0001 Se1.024 In2.004 In1.013 0.29908163 -0.00003353 0.00003790 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26698895 -0.00004755 0.00006562 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29158656 0.00011421 -0.00014685 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25498150 -0.00004178 0.00004542 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27957911 -0.00002786 0.00000808 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29198779 -0.00030941 0.00040280 -0.00000012 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22461161 -0.00001914 -0.00001670 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24920922 -0.00001073 0.00000443 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26161790 -0.00020463 0.00027333 -0.00000006 VJAIM 2 Mu2.0001 Se1.027 In2.004 In1.016 0.28148824 -0.00001376 -0.00002688 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.004 In1.016 0.29090921 0.00014406 -0.00016848 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21202625 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Mu2.0001 Se1.027 In2.005 In1.013 0.28190604 -0.00017224 0.00022925 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29132702 0.00034351 -0.00044065 -0.00000015 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19293674 0.00004873 -0.00006074 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21753435 -0.00006099 0.00007425 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.014 0.22994303 -0.00014556 0.00018745 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24981336 -0.00013109 0.00016455 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25923434 -0.00003607 0.00003126 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28681628 0.00003189 -0.00005880 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.015 0.18092929 0.00006793 -0.00006261 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20552690 0.00006330 -0.00006359 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21793558 0.00021319 -0.00024995 -0.00000005 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23780591 0.00002088 -0.00005237 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24722689 0.00008959 -0.00009184 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27480883 0.00003175 -0.00002126 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29057449 -0.00008203 0.00010157 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.016 0.15055940 0.00007534 -0.00006204 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17515701 0.00007724 -0.00008109 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.016 0.18756569 0.00006659 -0.00008137 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.016 0.20743602 -0.00000280 0.00000653 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.016 0.21685700 0.00010815 -0.00008749 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.016 0.24443895 0.00007729 -0.00008663 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26020461 -0.00011096 0.00011127 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.016 0.27219128 -0.00000207 -0.00004469 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.016 0.29347864 -0.00011409 0.00014306 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.017 0.13797404 0.00012458 -0.00010275 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16257165 0.00000446 -0.00000658 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17498033 -0.00001241 0.00001744 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19485067 -0.00011287 0.00011621 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20427164 -0.00001718 0.00003118 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23185359 0.00010205 -0.00012210 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24761925 -0.00016607 0.00019253 -0.00000003 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.017 0.25960592 -0.00011975 0.00014480 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.017 0.28089328 0.00006833 -0.00011183 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.005 In1.017 0.29671419 -0.00012383 0.00016056 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.010 0.26863864 0.00087472 -0.00110140 -0.00000096 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29323626 -0.00012865 0.00017488 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.011 0.25503702 0.00097083 -0.00117752 -0.00000114 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.011 0.27963464 -0.00004608 0.00006107 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29204332 -0.00018147 0.00024151 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18543418 -0.00007408 0.00010448 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.012 0.21003180 -0.00060943 0.00070648 -0.00000043 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.012 0.22244047 0.00085353 -0.00099458 -0.00000085 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24231081 -0.00037701 0.00044530 -0.00000017 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25173178 0.00047926 -0.00062723 -0.00000030 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.012 0.27931373 -0.00003950 0.00010445 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29507939 -0.00075126 0.00099032 -0.00000074 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17461973 0.00035244 -0.00034881 -0.00000012 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.013 0.19921734 0.00021475 -0.00025637 -0.00000006 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21162602 0.00113817 -0.00127278 -0.00000145 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23149635 -0.00029859 0.00035715 -0.00000011 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24091732 0.00053191 -0.00066338 -0.00000035 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.013 0.26849927 0.00009291 -0.00011658 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28426493 -0.00014381 0.00016407 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29625161 0.00005969 -0.00004872 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14252705 0.00025543 -0.00022411 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.014 0.16712466 -0.00001555 0.00001050 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.014 0.17953334 -0.00004061 0.00007363 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.014 0.19940367 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Mu2.0001 Se1.030 In2.006 In1.015 0.24016480 -0.00012442 0.00019160 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.015 0.25215148 0.00026028 -0.00037793 -0.00000010 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.015 0.27343884 -0.00017819 0.00031059 -0.00000006 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.015 0.28925975 0.00018214 -0.00020449 -0.00000004 VJAIM 2 Mu2.0001 Se1.034 In2.006 In1.015 0.29870285 -0.00035763 0.00048174 -0.00000017 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.016 0.10014971 -0.00001546 0.00004159 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.016 0.12474732 -0.00010090 0.00008187 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.016 0.13715600 0.00001680 -0.00003847 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.016 0.15702633 -0.00012186 0.00019097 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.016 0.16644731 0.00049312 -0.00047673 -0.00000024 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.016 0.19402926 0.00000345 0.00002606 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.016 0.20979492 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Mu2.0001 Se1.030 In2.007 In1.012 0.28823916 -0.00026567 0.00031597 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16777950 0.00015087 -0.00013951 -0.00000002 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19237711 0.00017979 -0.00020003 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20478579 0.00061663 -0.00066674 -0.00000041 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22465612 -0.00007691 0.00010207 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23407710 0.00086437 -0.00103938 -0.00000090 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.013 0.26165904 -0.00002492 0.00004653 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27742470 0.00004131 -0.00006638 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.013 0.28941138 0.00049528 -0.00064750 -0.00000032 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.014 0.13568682 -0.00028163 0.00021994 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.014 0.16028443 0.00003524 -0.00003459 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.014 0.17269311 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Mu2.0001 Se1.028 In2.007 In1.015 0.18997697 0.00001831 -0.00002241 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.015 0.21755891 0.00008917 -0.00007226 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.015 0.23332457 -0.00048616 0.00056907 -0.00000028 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.015 0.24531125 -0.00045932 0.00055483 -0.00000025 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.015 0.26659861 -0.00018931 0.00025309 -0.00000005 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.015 0.28241952 -0.00076035 0.00097532 -0.00000074 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.015 0.29186262 -0.00048687 0.00064758 -0.00000032 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.015 0.29928478 -0.00114489 0.00146885 -0.00000168 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.016 0.09330948 0.00016112 -0.00007614 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.016 0.11790709 0.00005129 -0.00003747 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.016 0.13031577 0.00005502 -0.00007188 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.016 0.15018611 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Mu2.0001 Se1.025 In2.007 In1.017 0.10532173 -0.00005370 0.00003897 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.017 0.11773041 0.00005542 -0.00004407 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.017 0.13760075 0.00003804 -0.00001976 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.017 0.14702172 0.00049247 -0.00043331 -0.00000021 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.017 0.17460367 -0.00005053 0.00006146 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.017 0.19036933 -0.00000910 0.00000389 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.017 0.20235600 0.00038825 -0.00041478 -0.00000016 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.017 0.22364336 -0.00003680 0.00005459 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.017 0.23946427 0.00001862 0.00002705 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.017 0.24890738 -0.00026320 0.00033291 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.017 0.25632953 0.00017227 -0.00019366 -0.00000003 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.017 0.26020993 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Mu2.0001 Se1.027 In2.008 In1.011 0.26793177 -0.00004901 0.00005419 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.011 0.27735275 0.00025433 -0.00032926 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.012 0.14145231 -0.00002859 0.00003671 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.012 0.16604992 -0.00028206 0.00028328 -0.00000008 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.012 0.17845860 0.00061073 -0.00061388 -0.00000037 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.012 0.19832893 -0.00026733 0.00029212 -0.00000008 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.012 0.20774991 0.00033110 -0.00038371 -0.00000013 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.012 0.23533185 0.00001795 0.00000067 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.012 0.25109751 -0.00032663 0.00040810 -0.00000013 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.012 0.26308419 0.00023322 -0.00029364 -0.00000007 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.012 0.28437155 -0.00029268 0.00041820 -0.00000012 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.013 0.13063785 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Mu2.0001 Se1.025 In2.008 In1.014 0.12314279 0.00007788 -0.00006046 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.014 0.13555146 -0.00001772 0.00003085 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.014 0.15542180 0.00002451 -0.00003206 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16484277 -0.00006622 0.00006700 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.014 0.19242472 -0.00004645 0.00004524 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.014 0.20819038 0.00001592 -0.00000177 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.014 0.22017706 0.00021811 -0.00019460 -0.00000004 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.014 0.24146441 0.00030199 -0.00040378 -0.00000012 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.014 0.25728532 -0.00018765 0.00022739 -0.00000004 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.014 0.26672843 0.00002208 -0.00003539 0.00000000 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.014 0.27415058 0.00003105 -0.00003984 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.014 0.27803098 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Mu2.0001 Se1.034 In2.008 In1.015 0.25472098 -0.00035991 0.00044744 -0.00000016 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26214313 0.00010976 -0.00016469 -0.00000002 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.015 0.26602353 -0.00034378 0.00042317 -0.00000015 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28189234 -0.00046671 0.00053453 -0.00000025 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.015 0.29372916 -0.00042996 0.00050855 -0.00000022 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.015 0.29911505 0.00011113 -0.00021362 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.016 0.05616783 0.00003254 -0.00000162 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.016 0.08076545 -0.00010133 0.00005523 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.016 0.09317412 -0.00000288 -0.00001094 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.016 0.11304446 -0.00013309 0.00012948 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.016 0.12246543 0.00034480 -0.00025979 -0.00000009 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.016 0.15004738 0.00004158 -0.00002489 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.016 0.16581304 -0.00022489 0.00019434 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.016 0.17779972 -0.00012879 0.00009156 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.016 0.19908707 -0.00025930 0.00035149 -0.00000009 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.016 0.21490799 -0.00007226 0.00018992 -0.00000001 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.016 0.22435109 -0.00028280 0.00038854 -0.00000011 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.23177325 0.00004631 0.00002876 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23565364 -0.00035651 0.00040535 -0.00000014 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.25152245 -0.00018703 0.00037125 -0.00000007 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.26335927 -0.00016423 0.00018858 -0.00000003 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.016 0.26874516 0.00022734 -0.00018292 -0.00000004 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.016 0.29541210 0.00052407 -0.00068322 -0.00000036 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.017 0.04358247 0.00007153 -0.00001594 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.017 0.06818009 -0.00012151 0.00005637 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.017 0.08058877 0.00002453 -0.00001464 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.017 0.10045910 -0.00010801 0.00008304 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.017 0.10988007 0.00019369 -0.00013434 -0.00000003 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.017 0.13746202 0.00002789 -0.00001666 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.017 0.15322768 -0.00022322 0.00019644 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.017 0.16521436 0.00012202 -0.00011321 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18650171 -0.00000798 0.00000638 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.017 0.20232263 -0.00018802 0.00026864 -0.00000005 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.017 0.21176573 -0.00017064 0.00021352 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.017 0.21918789 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Mu2.0001 Se1.028 In2.009 In1.010 0.26984274 -0.00001946 0.00000711 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29742468 -0.00001132 0.00001606 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18994352 -0.00043894 0.00045695 -0.00000020 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21454113 0.00022162 -0.00024142 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22694981 -0.00040509 0.00046656 -0.00000019 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24682014 0.00032007 -0.00040105 -0.00000013 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25624112 0.00043034 -0.00050336 -0.00000022 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28382306 -0.00020664 0.00025292 -0.00000005 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29958872 0.00041281 -0.00055034 -0.00000023 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.012 0.12034068 0.00020264 -0.00015718 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14493829 0.00024004 -0.00021274 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15734697 0.00036472 -0.00031556 -0.00000012 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17721730 -0.00014904 0.00015330 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18663827 0.00060055 -0.00063410 -0.00000038 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21422022 0.00004004 -0.00005625 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22998588 0.00007855 -0.00009001 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24197256 0.00042105 -0.00050403 -0.00000021 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26325991 -0.00027761 0.00035900 -0.00000010 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27908083 0.00000012 -0.00000718 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28852393 -0.00077576 0.00094904 -0.00000074 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29594609 -0.00079227 0.00103499 -0.00000082 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29982649 -0.00011689 0.00013011 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10952622 0.00039456 -0.00027020 -0.00000011 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13412383 0.00014251 -0.00011195 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14653251 0.00013908 -0.00011098 -0.00000002 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16640284 -0.00048553 0.00046855 -0.00000023 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17582382 0.00004409 -0.00006807 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20340576 0.00017401 -0.00018329 -0.00000003 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21917142 -0.00047817 0.00055637 -0.00000027 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.013 0.23115810 -0.00069004 0.00080233 -0.00000055 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25244546 0.00025755 -0.00028797 -0.00000007 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26826637 -0.00097742 0.00125049 -0.00000122 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27770948 -0.00052975 0.00067155 -0.00000036 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28513163 -0.00141191 0.00182073 -0.00000257 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28901203 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Mu2.0001 Se1.035 In2.009 In1.014 0.25303895 0.00067863 -0.00077138 -0.00000052 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25691935 -0.00039528 0.00048518 -0.00000019 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27278816 0.00035364 -0.00041264 -0.00000015 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28462498 -0.00008518 0.00011039 -0.00000001 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29001087 0.00019103 -0.00022104 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06542609 0.00002475 -0.00001193 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09002370 -0.00006222 0.00002812 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10243238 -0.00006405 0.00004117 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12230271 -0.00005906 0.00004491 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13172369 0.00062652 -0.00049022 -0.00000031 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15930564 0.00000453 -0.00001491 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17507130 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Mu2.0001 Se1.025 In2.009 In1.016 0.05965382 0.00005275 -0.00002200 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07206249 -0.00013569 0.00005926 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09193283 0.00002626 -0.00002735 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10135380 0.00069378 -0.00044207 -0.00000031 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.016 0.12893575 -0.00006204 0.00004210 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14470141 0.00011522 -0.00008960 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15668809 0.00035087 -0.00032492 -0.00000011 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17797544 -0.00038256 0.00034179 -0.00000013 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19379636 0.00026038 -0.00031882 -0.00000008 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20323946 -0.00025826 0.00028585 -0.00000007 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21066162 0.00050413 -0.00055397 -0.00000028 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21454201 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Mu2.0001 Se1.029 In2.009 In1.017 0.11635039 -0.00015408 0.00010234 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13211605 0.00036755 -0.00028710 -0.00000011 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14410273 0.00055197 -0.00048707 -0.00000027 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16539008 -0.00001610 0.00001582 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18121100 0.00043450 -0.00047710 -0.00000021 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19065410 -0.00020477 0.00019540 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19807626 0.00066105 -0.00072537 -0.00000048 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20195665 -0.00002094 0.00001275 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21782546 0.00043185 -0.00051472 -0.00000022 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22966228 -0.00030198 0.00035516 -0.00000011 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23504817 -0.00040557 0.00045818 -0.00000019 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26171511 0.00001536 -0.00001962 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27127526 0.00038322 -0.00045710 -0.00000018 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29831256 -0.00008270 0.00008661 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24351418 0.00008704 -0.00008274 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27241102 -0.00002187 0.00005163 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29462596 -0.00026380 0.00035681 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28102434 0.00040737 -0.00052348 -0.00000021 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21142150 0.00029011 -0.00031780 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24031834 0.00015234 -0.00017616 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29114812 0.00004436 -0.00005412 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20060704 -0.00055514 0.00058797 -0.00000033 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22950388 -0.00026935 0.00030335 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28033366 0.00020960 -0.00025063 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28261851 0.00032534 -0.00041953 -0.00000014 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26901689 -0.00033917 0.00042657 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29791373 0.00007204 -0.00007702 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19941405 -0.00027131 0.00028554 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22831089 -0.00001139 -0.00000321 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27914067 -0.00003476 0.00004174 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18859959 0.00025590 -0.00026051 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21749643 0.00007164 -0.00008271 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26832621 -0.00019139 0.00023207 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29591222 0.00008742 -0.00010280 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15650691 -0.00039300 0.00035104 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18540375 -0.00024595 0.00024339 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23623353 0.00003018 -0.00003403 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26381955 -0.00023601 0.00028847 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29006921 0.00034654 -0.00043491 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29927755 0.00044257 -0.00056812 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25224862 0.00023683 -0.00028489 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28114546 -0.00013347 0.00017673 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23864700 -0.00023430 0.00029069 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26754384 0.00009810 -0.00010130 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16904416 -0.00017948 0.00016340 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19794100 0.00003381 -0.00005382 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24877078 -0.00001924 0.00001683 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27635679 0.00003801 -0.00003424 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15822970 0.00015273 -0.00013543 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18712654 -0.00004918 0.00004319 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23795632 -0.00007688 0.00010193 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26554234 0.00015995 -0.00018197 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29179200 -0.00009960 0.00013280 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12613703 -0.00036278 0.00027281 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15503387 -0.00033673 0.00029924 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20586365 0.00010547 -0.00010513 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23344966 -0.00008215 0.00009901 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25969932 0.00040864 -0.00049519 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26890767 0.00043857 -0.00054547 -0.00000024 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27193050 0.00007758 -0.00009543 -0.00000001 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29503494 -0.00026884 0.00034918 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11412957 0.00006818 -0.00004807 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14302641 0.00015971 -0.00013317 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19385619 -0.00008546 0.00008029 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22144221 -0.00011302 0.00012309 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24769187 -0.00013128 0.00015795 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25690021 -0.00011384 0.00013784 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25992304 -0.00029070 0.00035247 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28302748 0.00014250 -0.00017978 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23966326 -0.00001653 0.00001942 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26856010 0.00001574 0.00000048 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22606164 0.00009191 -0.00009619 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25495848 0.00011067 -0.00013218 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15645880 0.00006629 -0.00005608 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18535564 0.00013375 -0.00014845 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23618542 0.00000742 -0.00000658 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26377143 -0.00008440 0.00011387 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29002110 -0.00009763 0.00011484 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29922944 -0.00005258 0.00006296 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14564434 -0.00024347 0.00021214 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17454118 -0.00026031 0.00024593 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22537096 0.00016009 -0.00017162 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25295698 -0.00008779 0.00011471 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27920664 0.00035165 -0.00044666 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28841498 0.00045781 -0.00058963 -0.00000027 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29143781 -0.00017920 0.00022313 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11355167 -0.00016737 0.00011835 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14244851 -0.00028713 0.00024598 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19327829 0.00014443 -0.00015395 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22086430 0.00000012 0.00000308 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24711396 0.00030267 -0.00037627 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25632231 0.00029514 -0.00037275 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25934514 -0.00016360 0.00020319 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28244958 -0.00026980 0.00034854 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10154421 0.00023290 -0.00014684 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13044106 0.00035509 -0.00027908 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18127083 -0.00018048 0.00018134 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20885685 0.00002411 -0.00002697 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23510651 -0.00039189 0.00046339 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24431485 -0.00039906 0.00048100 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24733768 0.00024374 -0.00029015 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27044212 0.00035552 -0.00043551 -0.00000015 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29062713 0.00052002 -0.00066996 -0.00000035 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29899741 0.00053197 -0.00068008 -0.00000036 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07117433 0.00019594 -0.00008836 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10007117 0.00028592 -0.00017895 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15090095 -0.00013286 0.00011625 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17848696 0.00001373 -0.00001547 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20473662 -0.00031317 0.00034107 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21394497 -0.00031349 0.00035175 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21696780 0.00016521 -0.00019007 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24007224 0.00027482 -0.00032369 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26025724 0.00037866 -0.00047252 -0.00000018 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26862753 0.00043386 -0.00052917 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24161799 0.00102877 -0.00124636 -0.00000128 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27051484 0.00050128 -0.00066238 -0.00000033 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23477777 0.00023161 -0.00030443 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26367461 0.00012513 -0.00018468 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18436808 -0.00074802 0.00072687 -0.00000054 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21326492 -0.00009579 0.00003290 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26409470 -0.00041203 0.00054970 -0.00000023 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29168071 -0.00040513 0.00056794 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27168833 -0.00012833 0.00012680 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19763612 0.00050348 -0.00056584 -0.00000028 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22653296 0.00033623 -0.00040582 -0.00000014 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27736274 0.00008633 -0.00002783 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14722643 -0.00029472 0.00026283 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17612327 0.00029385 -0.00028864 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22695305 -0.00009394 0.00012394 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25453906 0.00010151 -0.00010205 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28078872 0.00032086 -0.00042025 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28999707 0.00009983 -0.00012507 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29301990 -0.00011139 0.00015808 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14038620 0.00013304 -0.00010178 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16928304 -0.00007115 0.00011537 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22011282 0.00028457 -0.00034014 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24769883 0.00015320 -0.00018392 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27394849 -0.00005264 0.00008800 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28315684 -0.00005829 0.00007946 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28617967 -0.00070632 0.00088328 -0.00000062 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25057670 -0.00076505 0.00093784 -0.00000072 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27947354 0.00056422 -0.00068111 -0.00000038 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17652449 0.00000758 -0.00002091 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20542133 -0.00009143 0.00012005 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25625111 0.00022481 -0.00028922 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28383712 -0.00011206 0.00012191 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12611480 0.00079668 -0.00058662 -0.00000047 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15501164 0.00056718 -0.00050104 -0.00000028 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20584142 -0.00031279 0.00029534 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23342743 0.00026533 -0.00031059 -0.00000008 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25967709 -0.00100843 0.00119142 -0.00000120 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26888544 -0.00101382 0.00126620 -0.00000128 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27190827 -0.00020337 0.00025926 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29501271 0.00027840 -0.00035546 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11927457 -0.00112930 0.00081109 -0.00000092 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14817141 -0.00032106 0.00026695 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19900119 -0.00002071 0.00002187 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22658720 -0.00067782 0.00077161 -0.00000052 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25283686 0.00088268 -0.00106882 -0.00000094 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26204521 0.00113644 -0.00139784 -0.00000159 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26506804 -0.00018197 0.00022655 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28817248 -0.00009994 0.00012391 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08213292 -0.00008308 0.00004455 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11102976 0.00026577 -0.00017968 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16185954 -0.00019958 0.00017987 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18944556 -0.00011126 0.00010977 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21569522 -0.00027603 0.00030548 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22490356 -0.00008743 0.00011777 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22792639 0.00030484 -0.00035037 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25103083 0.00032826 -0.00039512 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27121584 -0.00058166 0.00070666 -0.00000041 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27958612 -0.00007694 0.00009358 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3945 -0.1299 0.0152 -0.0514 0.0016 0.0012 0.0835 0.0081 0.0591 -0.0243 2 FE1 1s 0.6924 -0.2279 0.0248 -0.0961 0.0035 0.0024 0.1542 0.0155 0.1103 -0.0458 3 FE1 1s 0.4630 -0.1553 0.0351 -0.0755 0.0006 0.0014 0.1359 0.0123 0.1021 -0.0400 4 FE1 1s 0.0307 0.0057 0.0393 -0.0058 0.0207 0.0154 -0.0572 0.0287 0.0905 -0.0609 5 FE1 1s -0.0028 -0.0313 -0.0824 0.1531 -0.0990 -0.0315 0.0156 -0.1130 -0.2374 0.1869 6 FE1 1s -0.0052 0.0097 0.0104 -0.0320 -0.0161 -0.0170 0.0064 -0.0130 0.0742 0.0005 7 FE1 2px 0.0000 0.0000 0.0013 -0.0035 -0.0445 -0.0529 -0.0033 -0.0104 -0.0288 -0.0804 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0230 -0.2921 -0.3477 -0.0219 -0.0685 -0.1913 -0.5344 9 FE1 2px -0.0002 0.0001 0.0068 -0.0128 -0.1514 -0.1806 -0.0113 -0.0209 -0.1071 -0.3002 10 FE1 2px 0.0004 -0.0009 -0.0012 -0.0015 -0.0249 -0.0072 -0.0014 0.0027 -0.0001 0.0076 11 FE1 2px 0.0035 -0.0018 -0.0145 -0.0022 -0.0768 -0.1183 -0.0074 -0.0921 0.0409 0.1408 12 FE1 2pz 0.0006 -0.0010 -0.0936 0.0275 0.0003 -0.0001 0.0012 0.0057 0.0420 -0.0190 13 FE1 2pz 0.0036 -0.0062 -0.6180 0.1822 0.0021 -0.0005 0.0078 0.0381 0.2808 -0.1268 14 FE1 2pz -0.0034 -0.0015 -0.3291 0.0850 0.0019 0.0005 0.0237 0.0248 0.1872 -0.0822 15 FE1 2pz 0.0246 -0.0248 -0.0923 0.1006 -0.0119 -0.0100 -0.0596 -0.0352 -0.2645 0.1127 16 FE1 2pz 0.0296 -0.0121 -0.0462 0.0533 0.0406 0.0312 -0.0824 0.0275 -0.1689 0.0053 17 FE1 3d0 -0.0011 0.0081 0.0081 0.0525 -0.0072 -0.0086 -0.0107 0.0068 -0.0071 0.0062 18 FE1 3d0 0.0035 0.0033 0.0044 0.0180 -0.0046 -0.0048 -0.0029 0.0015 0.0089 0.0013 19 FE1 3d0 -0.0037 0.0263 0.0250 -0.0821 0.0517 0.0392 -0.0226 0.0629 0.1342 -0.1177 20 FE1 3d1+ 0.0001 -0.0005 -0.0026 -0.0038 -0.0052 -0.0136 0.0011 -0.0317 0.0088 0.0209 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0025 -0.0161 -0.0255 -0.0001 -0.0359 0.0127 0.0327 22 FE1 3d1+ -0.0020 0.0020 -0.0028 -0.0124 -0.0902 -0.1400 0.0108 -0.0972 0.0817 0.1549 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0087 0.0106 -0.0012 0.0236 -0.0093 -0.0173 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0021 0.0148 0.0196 -0.0008 0.0254 -0.0134 -0.0253 25 FE1 3d2+ -0.0035 0.0035 0.0107 -0.0083 0.0249 -0.0128 0.0093 0.0378 0.0163 -0.0222 26 FE1 4f0 -0.0002 0.0000 -0.0022 0.0005 -0.0001 -0.0001 -0.0003 -0.0002 0.0016 0.0004 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0018 0.0024 0.0003 0.0010 0.0012 0.0032 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0001 30 FE2 1s 0.1270 0.4009 -0.0142 0.0165 -0.0038 0.0005 0.0743 -0.0025 -0.0556 0.0179 31 FE2 1s 0.2258 0.7130 -0.0283 0.0303 -0.0071 0.0012 0.1404 -0.0055 -0.1115 0.0360 32 FE2 1s 0.1414 0.4539 -0.0133 0.0291 -0.0051 -0.0004 0.1163 -0.0016 -0.0727 0.0230 33 FE2 1s 0.0202 0.0289 0.0159 0.0498 -0.0169 -0.0075 -0.0950 -0.0241 -0.0031 0.0241 34 FE2 1s -0.0026 0.0222 0.0597 -0.1506 0.1079 0.0385 -0.0253 0.1173 0.1870 -0.1802 35 FE2 1s 0.0102 -0.0056 -0.0199 0.0270 0.0116 0.0109 -0.0248 0.0069 -0.0743 0.0089 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0021 -0.0666 0.0712 -0.0010 -0.0217 0.0006 -0.0084 37 FE2 2px -0.0002 -0.0005 -0.0053 -0.0140 -0.4405 0.4720 -0.0065 -0.1444 0.0042 -0.0560 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0074 -0.2240 0.2402 -0.0039 -0.0610 0.0009 -0.0295 39 FE2 2px -0.0002 -0.0004 -0.0022 0.0006 -0.0544 -0.0018 0.0027 -0.0196 0.0137 0.0398 40 FE2 2px 0.0000 -0.0008 -0.0016 0.0031 -0.0329 0.0826 0.0029 -0.0368 -0.0155 -0.0299 41 FE2 2pz 0.0003 -0.0014 0.0244 0.0875 -0.0054 -0.0035 0.0373 0.0021 0.0170 -0.0060 42 FE2 2pz 0.0019 -0.0092 0.1614 0.5794 -0.0358 -0.0234 0.2478 0.0141 0.1139 -0.0405 43 FE2 2pz 0.0019 -0.0008 0.0866 0.2907 -0.0182 -0.0123 0.1141 0.0082 0.0782 -0.0268 44 FE2 2pz 0.0046 -0.0370 -0.0041 0.1333 -0.0123 -0.0091 0.0306 -0.0239 -0.2012 0.0829 45 FE2 2pz -0.0005 -0.0209 0.0025 0.0393 0.0155 0.0083 0.0353 0.0145 -0.0766 0.0040 46 FE2 3d0 0.0039 0.0028 0.0089 -0.0027 -0.0003 -0.0018 -0.0076 0.0030 0.0108 -0.0032 47 FE2 3d0 0.0039 0.0022 0.0029 0.0015 0.0010 0.0000 -0.0117 0.0000 -0.0098 0.0029 48 FE2 3d0 0.0103 -0.0305 -0.0405 0.0789 -0.0285 -0.0128 -0.0123 -0.0437 -0.1603 0.0905 49 FE2 3d1+ 0.0011 0.0025 0.0014 -0.0018 0.0074 -0.0253 -0.0044 0.0458 0.0018 0.0068 50 FE2 3d1+ 0.0005 0.0009 0.0002 -0.0021 0.0099 -0.0274 -0.0044 0.0379 0.0022 0.0073 51 FE2 3d1+ -0.0007 0.0011 0.0004 -0.0024 0.0008 -0.1022 0.0033 0.0023 0.0297 0.0667 52 FE2 3d2+ 0.0009 0.0041 -0.0012 -0.0003 0.0074 -0.0138 0.0005 0.0235 0.0012 0.0077 53 FE2 3d2+ 0.0004 0.0016 -0.0002 -0.0004 0.0065 -0.0184 -0.0001 0.0186 0.0023 0.0091 54 FE2 3d2+ 0.0023 0.0019 0.0007 -0.0005 0.0537 0.0515 -0.0142 0.0640 -0.0305 -0.0731 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0010 0.0014 -0.0001 0.0005 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0023 -0.0033 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0012 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0003 0.0055 0.0118 -0.0233 -0.0059 -0.0475 0.0832 0.0208 0.0181 60 H1 1s 0.0014 0.0002 -0.0161 -0.0045 -0.0414 -0.0184 -0.0158 -0.0425 0.0094 0.0524 61 H23 1s 0.0010 0.0003 0.0104 0.0273 0.0245 0.0076 -0.0892 -0.0849 0.0384 -0.0347 62 H23 1s 0.0037 0.0026 -0.0230 -0.0013 0.0437 0.0207 -0.0419 0.0378 -0.0402 -0.0407 63 O1 1s -0.0212 -0.0096 -0.0709 -0.0755 0.1558 0.0275 0.1940 -0.3125 -0.0844 -0.0556 64 O1 1s 0.0238 0.0104 0.0796 0.0877 -0.2232 -0.0469 -0.2248 0.3298 0.1129 0.1021 65 O1 2px -0.0104 -0.0050 -0.0232 -0.0126 0.0209 -0.0002 -0.0076 0.0280 0.0060 0.0149 66 O1 2px -0.0104 -0.0057 -0.0141 -0.0109 0.0429 0.0075 0.0074 0.0309 0.0008 -0.0128 67 O1 2px -0.0007 -0.0003 0.0159 0.0095 0.0582 0.0225 -0.0031 0.0805 -0.0099 -0.0597 68 O1 2pz 0.0070 -0.0136 0.0120 -0.0078 -0.0010 -0.0501 -0.0231 0.0180 -0.0083 0.0044 69 O1 2pz 0.0058 -0.0102 0.0084 -0.0056 -0.0043 -0.0591 -0.0204 0.0092 -0.0036 0.0187 70 O1 2pz -0.0112 0.0320 0.0554 -0.1125 0.0687 0.1204 -0.0068 0.0921 0.1699 -0.2105 71 O1 3d0 0.0001 0.0001 -0.0009 -0.0008 0.0002 0.0006 0.0020 -0.0046 -0.0010 -0.0008 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 -0.0001 0.0036 0.0004 0.0012 0.0024 -0.0021 73 O1 3d2+ 0.0007 0.0004 0.0029 0.0031 -0.0059 -0.0010 -0.0073 0.0117 0.0031 0.0026 74 O23 1s -0.0422 -0.0196 -0.1395 -0.1737 -0.1520 -0.0293 0.3498 0.3150 -0.1642 0.1261 75 O23 1s 0.0491 0.0242 0.1635 0.2075 0.2221 0.0520 -0.4157 -0.3311 0.1748 -0.1871 76 O23 2px 0.0112 0.0051 0.0243 0.0102 -0.0375 -0.0029 0.0058 0.0255 0.0034 0.0175 77 O23 2px 0.0109 0.0064 0.0179 0.0100 -0.0114 0.0017 -0.0101 0.0273 -0.0045 -0.0014 78 O23 2px -0.0003 0.0057 0.0035 -0.0043 0.1295 0.0550 -0.0055 0.1638 -0.0573 -0.1325 79 O23 2py 0.0163 0.0083 0.0386 0.0265 0.0399 -0.0031 0.0192 0.0182 -0.0076 0.0121 80 O23 2py 0.0180 0.0094 0.0225 0.0292 0.0475 -0.0001 -0.0120 0.0124 -0.0246 0.0060 81 O23 2py -0.0015 -0.0010 -0.0187 -0.0079 -0.0257 -0.0266 0.0120 -0.0227 -0.0103 0.0498 82 O23 2pz 0.0139 -0.0244 0.0200 -0.0135 0.0004 0.0494 -0.0374 -0.0161 -0.0137 0.0053 83 O23 2pz 0.0107 -0.0196 0.0159 -0.0070 0.0045 0.0623 -0.0303 -0.0056 -0.0246 -0.0108 84 O23 2pz -0.0288 0.0704 0.1136 -0.2588 0.0268 -0.0973 0.0117 0.0463 0.5163 -0.1210 85 O23 3d2- 0.0013 0.0007 0.0052 0.0059 0.0040 0.0006 -0.0117 -0.0107 0.0057 -0.0042 86 O23 3d1- 0.0005 -0.0015 -0.0003 -0.0002 0.0001 0.0041 -0.0005 0.0007 -0.0057 0.0006 87 O23 3d0 0.0002 0.0003 -0.0015 -0.0016 -0.0001 -0.0005 0.0037 0.0045 -0.0019 0.0016 88 O23 3d1+ 0.0002 -0.0009 0.0001 -0.0003 -0.0002 0.0000 -0.0002 -0.0005 -0.0023 0.0012 89 O23 3d2+ -0.0007 -0.0003 -0.0029 -0.0035 -0.0043 -0.0007 0.0068 0.0059 -0.0030 0.0023 90 N12 1s 0.0162 -0.0047 -0.0360 0.0263 -0.0309 -0.0367 -0.0459 -0.0418 -0.0585 0.0747 91 N12 2px -0.0347 0.0105 0.0843 -0.0630 0.0752 0.0877 0.1075 0.1021 0.1405 -0.1832 92 N12 2px -0.0331 0.0127 0.0854 -0.0620 0.1351 0.1642 0.0939 0.1553 0.1047 -0.2730 93 N12 2py -0.0604 0.0182 0.1468 -0.1090 0.1345 0.1577 0.1867 0.1800 0.2420 -0.3235 94 N12 2py -0.0558 0.0232 0.1387 -0.1147 0.1382 0.1473 0.1623 0.1860 0.2424 -0.3198 95 N12 2pz -0.0488 0.0149 0.1182 -0.0870 0.1099 0.1285 0.1511 0.1469 0.1944 -0.2630 96 N12 2pz -0.0625 0.0167 0.1523 -0.1077 0.1149 0.1434 0.1927 0.1597 0.2528 -0.3011 97 N3 1s 0.0076 -0.0022 -0.0133 0.0170 0.0330 0.0392 -0.0238 0.0325 -0.0594 -0.0345 98 N3 2px 0.0190 -0.0056 -0.0361 0.0466 0.0878 0.1036 -0.0638 0.0866 -0.1621 -0.0921 99 N3 2px 0.0108 -0.0062 -0.0205 0.0431 0.1015 0.1205 -0.0377 0.1041 -0.1522 -0.1229 100 N3 2pz -0.0358 0.0107 0.0668 -0.0879 -0.1773 -0.2090 0.1207 -0.1757 0.3148 0.1916 101 N3 2pz -0.0466 0.0129 0.0870 -0.1081 -0.2175 -0.2631 0.1539 -0.2141 0.3901 0.2369 102 N45 1s 0.0047 0.0139 -0.0046 -0.0302 -0.0131 0.0199 -0.0349 -0.0149 0.0381 -0.0145 103 N45 2px -0.0097 -0.0303 0.0104 0.0731 0.0312 -0.0464 0.0819 0.0354 -0.0968 0.0363 104 N45 2px -0.0076 -0.0294 0.0056 0.0695 0.0469 -0.1039 0.0673 0.0405 -0.0859 0.0645 105 N45 2py -0.0168 -0.0523 0.0181 0.1263 0.0579 -0.0852 0.1410 0.0646 -0.1675 0.0623 106 N45 2py -0.0106 -0.0476 0.0066 0.1144 0.0557 -0.0597 0.1031 0.0617 -0.1679 0.0482 107 N45 2pz 0.0135 0.0424 -0.0146 -0.1009 -0.0482 0.0701 -0.1133 -0.0533 0.1347 -0.0502 108 N45 2pz 0.0172 0.0470 -0.0220 -0.1278 -0.0464 0.0835 -0.1386 -0.0551 0.1518 -0.0646 109 N6 1s 0.0026 0.0075 -0.0016 -0.0159 0.0173 -0.0203 -0.0200 0.0185 0.0203 -0.0047 110 N6 2px 0.0110 0.0332 -0.0067 -0.0769 0.0862 -0.0976 -0.0944 0.0924 0.1009 -0.0269 111 N6 2px 0.0080 0.0314 0.0003 -0.0729 0.1024 -0.1044 -0.0777 0.1076 0.0993 -0.0354 112 N6 2pz 0.0076 0.0231 -0.0046 -0.0528 0.0621 -0.0699 -0.0656 0.0661 0.0695 -0.0187 113 N6 2pz 0.0090 0.0253 -0.0076 -0.0644 0.0589 -0.0882 -0.0748 0.0614 0.0851 -0.0062 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9849 1.9815 1.9745 1.9730 1.9715 1.9690 1.9680 1.8539 1.0181 1 FE1 1s 0.0106 -0.0015 0.0029 -0.0348 -0.0404 0.0076 0.0175 0.0080 -0.0035 0.0003 2 FE1 1s 0.0133 -0.0021 0.0047 -0.0703 -0.0828 0.0157 0.0331 0.0160 -0.0062 0.0017 3 FE1 1s 0.0440 -0.0054 -0.0023 -0.0553 -0.0597 0.0116 0.0449 0.0158 -0.0142 -0.0039 4 FE1 1s -0.0221 0.0151 0.0656 0.0905 0.0648 -0.0181 -0.1515 -0.0383 0.0490 0.0169 5 FE1 1s 0.0719 -0.1245 -0.0207 -0.1869 -0.1330 0.0239 0.3500 0.0683 -0.0114 0.0024 6 FE1 1s -0.0390 -0.0054 0.0012 -0.0023 0.0035 -0.0003 -0.0163 -0.0090 0.0062 -0.0008 7 FE1 2px 0.0000 -0.0013 -0.0005 -0.0067 0.0015 -0.0132 0.0006 -0.0076 -0.0005 -0.0005 8 FE1 2px 0.0002 -0.0087 -0.0030 -0.0459 0.0103 -0.0911 0.0043 -0.0526 -0.0034 -0.0039 9 FE1 2px 0.0009 -0.0021 -0.0021 -0.0176 0.0011 -0.0444 0.0026 -0.0200 -0.0008 0.0044 10 FE1 2px -0.0018 -0.0298 -0.0067 0.0043 0.0158 0.0504 -0.0210 0.0646 -0.0007 0.0092 11 FE1 2px -0.0016 0.0615 -0.0091 -0.0182 0.0111 0.0027 -0.0036 -0.0119 -0.0044 -0.0238 12 FE1 2pz 0.0181 -0.0013 0.0006 0.0101 0.0131 -0.0023 -0.0011 -0.0013 -0.0002 0.0001 13 FE1 2pz 0.1220 -0.0086 0.0043 0.0693 0.0902 -0.0161 -0.0075 -0.0089 -0.0012 0.0010 14 FE1 2pz 0.0730 -0.0061 0.0037 0.0391 0.0484 -0.0082 -0.0141 -0.0074 0.0029 0.0012 15 FE1 2pz 0.0242 0.0041 -0.0236 -0.0577 -0.0294 0.0081 0.1413 0.0355 -0.0513 -0.0270 16 FE1 2pz -0.0247 0.0305 0.0001 0.0245 0.0135 -0.0014 -0.0235 0.0040 -0.0126 -0.0026 17 FE1 3d0 -0.0208 0.0241 0.8083 -0.0330 -0.0255 -0.0041 -0.1618 -0.0488 0.0690 0.0689 18 FE1 3d0 -0.0177 0.0088 0.3192 -0.0124 -0.0098 -0.0025 -0.0700 -0.0213 0.0359 0.0272 19 FE1 3d0 -0.1207 0.0232 0.0511 0.0402 0.0059 -0.0005 -0.1388 -0.0230 0.0239 0.0201 20 FE1 3d1+ 0.0014 0.0018 -0.0625 -0.0245 0.0123 -0.0474 0.0140 -0.0181 -0.0114 0.5325 21 FE1 3d1+ -0.0002 0.0042 -0.0269 -0.0176 0.0091 -0.0230 0.0074 -0.0195 -0.0059 0.1705 22 FE1 3d1+ 0.0163 0.0820 0.0009 -0.0086 -0.0076 -0.0313 0.0208 -0.0421 0.0027 -0.0557 23 FE1 3d2+ -0.0006 -0.0008 0.0052 -0.0129 0.0185 0.0436 -0.0084 0.0229 -0.0001 -0.1369 24 FE1 3d2+ -0.0009 -0.0057 0.0034 -0.0126 0.0143 0.0260 -0.0072 0.0156 -0.0009 -0.0378 25 FE1 3d2+ 0.0137 0.0878 -0.0040 0.0242 -0.0162 0.0104 0.0102 0.0182 0.0062 0.0234 26 FE1 4f0 0.0008 0.0000 -0.0008 0.0006 0.0005 -0.0001 -0.0012 -0.0005 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0003 -0.0005 0.0000 0.0002 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0020 0.0002 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0007 -0.0001 -0.0012 -0.0004 0.0003 0.0001 30 FE2 1s 0.0718 -0.0037 -0.0191 -0.0062 -0.0253 0.0069 -0.0600 -0.0133 0.0027 0.0025 31 FE2 1s 0.1365 -0.0078 -0.0410 -0.0135 -0.0539 0.0145 -0.1259 -0.0282 0.0048 0.0052 32 FE2 1s 0.1324 -0.0017 -0.0209 -0.0051 -0.0338 0.0100 -0.0987 -0.0236 0.0097 0.0045 33 FE2 1s -0.0150 -0.0170 0.0468 -0.0318 0.0507 -0.0189 0.3411 0.0850 -0.0624 -0.0289 34 FE2 1s -0.0844 0.1256 -0.0100 0.1695 0.0994 -0.0123 -0.4083 -0.0802 0.0135 0.0019 35 FE2 1s 0.0025 0.0077 -0.0024 0.0043 -0.0021 -0.0014 0.0205 0.0099 -0.0049 -0.0005 36 FE2 2px 0.0011 0.0501 -0.0014 -0.0068 0.0053 -0.0031 -0.0063 0.0152 -0.0002 -0.0001 37 FE2 2px 0.0074 0.3384 -0.0094 -0.0470 0.0367 -0.0217 -0.0436 0.1061 -0.0018 -0.0005 38 FE2 2px 0.0048 0.1839 -0.0049 -0.0156 0.0113 -0.0113 -0.0165 0.0385 0.0008 0.0005 39 FE2 2px -0.0003 -0.0700 0.0063 0.0304 -0.0360 -0.0114 0.0479 -0.1164 0.0081 -0.0162 40 FE2 2px -0.0151 -0.2342 0.0091 -0.0142 0.0193 0.0294 -0.0010 -0.0020 -0.0069 -0.0038 41 FE2 2pz -0.0485 0.0028 -0.0124 -0.0038 -0.0098 0.0021 -0.0142 -0.0026 -0.0003 -0.0002 42 FE2 2pz -0.3270 0.0186 -0.0845 -0.0264 -0.0679 0.0147 -0.0988 -0.0181 -0.0024 -0.0015 43 FE2 2pz -0.1905 0.0091 -0.0362 -0.0084 -0.0268 0.0058 -0.0500 -0.0105 0.0062 0.0025 44 FE2 2pz 0.2506 0.0061 0.0223 -0.0256 0.0310 -0.0070 0.1889 0.0423 -0.0559 -0.0269 45 FE2 2pz 0.1281 0.0221 -0.0008 0.0309 0.0093 -0.0053 -0.0249 0.0007 -0.0044 -0.0029 46 FE2 3d0 -0.0043 0.0053 0.0360 0.0585 0.0387 -0.0062 -0.0700 -0.0196 -0.7564 -0.3614 47 FE2 3d0 -0.0044 0.0030 0.0111 0.0201 0.0191 -0.0042 -0.0192 -0.0054 -0.2130 -0.0936 48 FE2 3d0 0.0732 -0.0385 0.0068 -0.0469 0.0120 0.0104 0.0372 -0.0095 -0.0200 -0.0106 49 FE2 3d1+ 0.0036 0.1107 -0.0010 0.0664 -0.0493 0.0237 0.0420 -0.1309 -0.2755 0.2710 50 FE2 3d1+ 0.0023 0.1020 -0.0025 0.0373 -0.0332 0.0070 0.0271 -0.0711 -0.0729 0.0704 51 FE2 3d1+ 0.0238 0.2030 -0.0037 0.0244 -0.0342 -0.0278 0.0290 -0.0275 0.0113 -0.0227 52 FE2 3d2+ 0.0037 0.0690 -0.0088 -0.0386 0.0069 0.0127 0.0412 -0.1286 0.3671 -0.5428 53 FE2 3d2+ 0.0048 0.0656 -0.0042 -0.0207 0.0075 0.0053 0.0175 -0.0718 0.0965 -0.1312 54 FE2 3d2+ -0.0217 0.0231 -0.0002 0.0103 -0.0043 0.0049 -0.0032 -0.0421 0.0007 0.0356 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 -0.0026 -0.0005 0.0009 0.0003 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0018 0.0000 -0.0007 0.0002 -0.0002 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0007 0.0009 0.0013 0.0009 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0004 0.0001 0.0000 0.0023 0.0005 -0.0003 -0.0002 59 H1 1s 0.0239 -0.0113 -0.0056 -0.1179 -0.0888 -0.1509 -0.0763 0.0548 -0.0143 -0.0162 60 H1 1s -0.0309 -0.0642 0.0001 -0.0514 -0.0320 -0.0561 -0.0406 0.0164 -0.0083 -0.0272 61 H23 1s 0.0455 0.0005 0.0007 -0.0795 -0.2126 0.2079 -0.0664 -0.0713 -0.0164 0.0060 62 H23 1s -0.0535 0.0610 -0.0015 -0.0291 -0.0950 0.0831 -0.0348 -0.0281 -0.0007 0.0258 63 O1 1s -0.1025 0.0479 0.0137 0.0135 -0.0122 -0.0491 -0.0164 0.0192 -0.0058 -0.0304 64 O1 1s 0.1176 -0.1098 -0.0359 -0.0324 0.0489 0.1046 0.0230 -0.0328 0.0069 0.0529 65 O1 2px 0.0047 -0.0081 -0.0243 -0.2436 -0.1861 -0.3204 -0.1652 0.1205 -0.0267 -0.0370 66 O1 2px 0.0183 0.0290 -0.0044 -0.1932 -0.1493 -0.2699 -0.1400 0.0998 -0.0273 -0.0430 67 O1 2px 0.0330 0.0845 0.0195 -0.0213 -0.0157 -0.0598 -0.0113 0.0226 -0.0016 -0.0019 68 O1 2pz 0.0216 0.0178 -0.0360 0.1197 0.1346 0.1819 -0.3772 0.3136 0.0596 0.0217 69 O1 2pz 0.0192 0.0415 -0.0277 0.1021 0.1053 0.1452 -0.2988 0.2546 0.0534 0.0234 70 O1 2pz -0.1305 -0.1131 0.0132 0.0768 0.0590 0.0438 -0.1985 0.0091 0.0243 0.0401 71 O1 3d0 -0.0016 -0.0003 -0.0010 0.0044 0.0038 0.0074 0.0066 -0.0053 0.0008 0.0007 72 O1 3d1+ -0.0012 -0.0029 0.0012 0.0012 0.0012 0.0027 0.0021 -0.0009 0.0003 0.0021 73 O1 3d2+ 0.0038 -0.0025 0.0009 -0.0086 -0.0047 -0.0097 -0.0044 0.0028 -0.0013 -0.0017 74 O23 1s -0.2093 -0.0216 0.0126 -0.0003 0.0128 0.0495 -0.0071 -0.0206 -0.0058 0.0255 75 O23 1s 0.2411 0.0767 -0.0517 0.0349 -0.0196 -0.1059 0.0204 0.0360 0.0209 -0.0421 76 O23 2px -0.0028 -0.0230 0.0384 0.6015 -0.1881 -0.3997 0.1258 0.2268 0.0772 -0.0595 77 O23 2px -0.0137 0.0127 0.0173 0.4942 -0.1645 -0.3385 0.1021 0.1909 0.0753 -0.0520 78 O23 2px -0.0181 0.1955 -0.0158 0.1171 -0.0841 -0.0834 0.0245 0.0461 0.0259 0.0393 79 O23 2py -0.0016 0.0195 0.0073 -0.1604 0.6208 -0.2780 0.0875 0.0454 -0.0107 0.0145 80 O23 2py -0.0214 0.0397 -0.0165 -0.1380 0.4969 -0.2278 0.0818 0.0383 -0.0046 0.0046 81 O23 2py -0.0295 -0.0087 -0.0349 -0.0513 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2py 0.1315 -0.0290 0.0087 0.0460 0.0155 0.0060 -0.0439 0.0057 0.0153 0.0322 94 N12 2py 0.0966 0.0008 0.0257 0.0543 0.0188 0.0110 -0.0638 0.0082 0.0180 0.0541 95 N12 2pz 0.1051 -0.0226 0.0259 0.0317 0.0117 0.0062 -0.0372 0.0041 0.0131 0.0295 96 N12 2pz 0.1461 -0.0438 0.0000 0.0529 0.0304 0.0063 -0.0524 0.0070 0.0170 0.0503 97 N3 1s -0.0171 -0.0032 -0.0010 0.0026 -0.0060 0.0032 0.0049 0.0078 -0.0008 0.0051 98 N3 2px -0.0460 -0.0070 0.0072 0.0066 -0.0173 0.0082 0.0113 0.0201 -0.0010 0.0113 99 N3 2px -0.0158 -0.0104 -0.0050 0.0048 -0.0197 0.0085 0.0253 0.0251 -0.0007 0.0364 100 N3 2pz 0.0866 0.0149 0.0041 -0.0129 0.0321 -0.0168 -0.0268 -0.0406 0.0042 -0.0362 101 N3 2pz 0.1181 0.0320 -0.0066 -0.0132 0.0458 -0.0237 -0.0303 -0.0584 0.0060 -0.0671 102 N45 1s -0.0874 -0.0687 0.0000 -0.0017 0.0081 0.0038 -0.0166 0.0005 0.0023 0.0007 103 N45 2px 0.2155 0.1688 0.0012 0.0016 -0.0172 -0.0111 0.0433 -0.0056 -0.0008 -0.0040 104 N45 2px 0.1993 0.2987 -0.0009 0.0058 -0.0243 -0.0203 0.0417 0.0236 -0.0030 -0.0057 105 N45 2py 0.3730 0.3066 0.0017 0.0068 -0.0318 -0.0163 0.0723 0.0046 -0.0090 0.0031 106 N45 2py 0.2944 0.2506 0.0042 -0.0051 -0.0198 -0.0142 0.0658 -0.0138 -0.0088 0.0063 107 N45 2pz -0.3000 -0.2525 -0.0010 -0.0037 0.0226 0.0128 -0.0515 0.0003 0.0117 0.0039 108 N45 2pz -0.3700 -0.2876 -0.0034 -0.0137 0.0519 0.0299 -0.1413 -0.0308 0.0027 -0.0004 109 N6 1s -0.0385 0.0718 -0.0033 0.0065 -0.0046 -0.0043 -0.0058 -0.0061 0.0040 0.0016 110 N6 2px -0.1892 0.3614 -0.0174 0.0305 -0.0227 -0.0209 -0.0322 -0.0267 0.0169 0.0098 111 N6 2px -0.1546 0.4075 -0.0198 0.0336 -0.0248 -0.0268 -0.0381 -0.0207 0.0233 0.0151 112 N6 2pz -0.1303 0.2593 -0.0124 0.0178 -0.0141 -0.0135 -0.0193 -0.0166 0.0170 0.0069 113 N6 2pz -0.1532 0.2836 -0.0134 0.0271 -0.0170 -0.0210 -0.0501 -0.0276 0.0151 0.0035 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9914 0.1586 0.0240 0.0215 0.0209 0.0189 0.0177 0.0171 0.0128 1 FE1 1s -0.0004 -0.0021 -0.0001 0.0266 -0.1092 0.0167 -0.0013 -0.0243 0.0099 0.0655 2 FE1 1s -0.0007 -0.0049 -0.0005 0.0714 -0.2910 0.0446 -0.0045 -0.0559 0.0238 0.1993 3 FE1 1s -0.0013 -0.0041 0.0004 0.0247 -0.0859 0.0139 0.0034 -0.0524 0.0186 -0.0229 4 FE1 1s 0.0067 0.0096 -0.0102 -0.1794 0.6345 -0.0675 -0.0086 0.2546 -0.0934 -0.3292 5 FE1 1s -0.0156 0.0380 0.0651 1.0906 -0.9079 0.0560 -0.0114 -0.3444 -0.0246 -0.1341 6 FE1 1s -0.0033 0.0091 0.0030 0.0160 -0.0319 -0.0040 -0.0028 -0.0045 -0.0088 -0.0043 7 FE1 2px -0.0001 0.0017 -0.0001 -0.0006 -0.0016 -0.0093 -0.0082 -0.0024 -0.0166 0.0001 8 FE1 2px -0.0005 0.0120 -0.0006 -0.0052 -0.0132 -0.0754 -0.0676 -0.0205 -0.1370 0.0001 9 FE1 2px 0.0024 -0.0026 -0.0013 0.0025 0.0049 0.0242 0.0046 0.0056 0.0336 0.0007 10 FE1 2px 0.0025 -0.0285 0.0340 0.0005 0.0097 0.0412 0.1868 0.0658 0.3538 0.0041 11 FE1 2px -0.0160 0.0310 -0.0133 -0.0126 -0.0086 -0.0566 -0.0119 0.0002 0.0011 -0.0014 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0037 0.0139 -0.0021 0.0005 0.0057 -0.0012 -0.0074 13 FE1 2pz 0.0002 -0.0031 -0.0004 0.0292 0.1143 -0.0170 0.0039 0.0467 -0.0103 -0.0634 14 FE1 2pz 0.0001 0.0001 0.0006 -0.0165 -0.0021 -0.0003 -0.0011 -0.0110 -0.0004 0.0270 15 FE1 2pz -0.0012 -0.0045 0.0027 0.0772 -0.1952 0.0040 0.0095 -0.1226 0.0484 0.0470 16 FE1 2pz 0.0086 -0.0194 -0.0145 -0.1943 0.1620 -0.0091 0.0058 0.0775 0.0126 0.0661 17 FE1 3d0 -0.0094 -0.0310 0.0088 -0.1550 -0.0819 0.0113 0.0293 -0.4036 0.0994 -0.3689 18 FE1 3d0 -0.0044 -0.0037 0.0016 0.1304 0.0775 -0.0083 -0.0399 0.5180 -0.1344 0.5787 19 FE1 3d0 0.0085 -0.0183 -0.0120 -0.1773 0.1214 0.0175 -0.0041 0.1926 -0.0130 0.1271 20 FE1 3d1+ -0.2025 -0.6707 -0.0048 0.0045 0.0226 0.0622 -0.0416 0.0244 0.0126 0.0283 21 FE1 3d1+ -0.0696 -0.2094 -0.0027 -0.0079 -0.0145 -0.0269 0.0635 -0.0342 0.0004 -0.0487 22 FE1 3d1+ -0.0365 0.0820 -0.0444 0.0207 -0.0051 -0.0038 -0.1071 -0.0383 -0.1743 -0.0066 23 FE1 3d2+ -0.8555 0.1739 -0.0041 0.0005 0.0135 0.0781 -0.0188 -0.0160 -0.0429 -0.0044 24 FE1 3d2+ -0.2586 0.0470 0.0027 -0.0022 -0.0098 -0.0593 -0.0065 0.0135 0.0195 0.0110 25 FE1 3d2+ 0.0096 -0.0301 -0.0415 0.0197 0.0050 0.0362 0.0352 -0.0096 0.0537 -0.0328 26 FE1 4f0 0.0000 0.0003 0.0001 -0.0064 -0.0083 0.0012 -0.0006 -0.0040 0.0001 0.0043 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0006 0.0021 -0.0021 -0.0008 -0.0061 0.0004 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0009 0.0050 -0.0003 -0.0003 0.0006 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 0.0001 0.0001 -0.0001 0.0005 -0.0001 -0.0020 30 FE2 1s 0.0000 0.0020 -0.0029 -0.1372 -0.0259 0.0099 -0.0029 -0.0055 0.0068 0.0704 31 FE2 1s -0.0001 0.0041 -0.0070 -0.3749 -0.0679 0.0281 -0.0076 -0.0177 0.0216 0.2012 32 FE2 1s 0.0000 0.0030 -0.0025 -0.1020 -0.0243 0.0026 -0.0037 0.0114 -0.0073 0.0414 33 FE2 1s -0.0030 -0.0111 0.0251 1.2071 0.1353 -0.0715 0.0288 -0.0709 -0.0071 -0.7094 34 FE2 1s 0.0164 -0.0430 -0.0682 -1.3558 0.8019 -0.0432 0.0100 0.3295 0.0420 0.3793 35 FE2 1s 0.0024 -0.0059 -0.0039 -0.0057 0.0256 0.0100 0.0012 -0.0052 0.0095 -0.0098 36 FE2 2px 0.0006 0.0002 0.0012 0.0002 -0.0019 -0.0148 0.0057 0.0055 0.0215 -0.0004 37 FE2 2px 0.0043 0.0014 0.0087 0.0021 -0.0152 -0.1198 0.0462 0.0455 0.1769 -0.0029 38 FE2 2px 0.0017 -0.0003 -0.0095 -0.0008 0.0052 0.0365 -0.0197 -0.0137 -0.0516 0.0012 39 FE2 2px -0.0226 0.0248 -0.0202 0.0044 0.0243 0.2639 -0.1048 -0.1220 -0.5036 0.0103 40 FE2 2px 0.0043 -0.0109 0.0782 -0.0031 -0.0057 -0.0416 0.0200 0.0132 0.0084 0.0086 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0089 -0.0123 0.0025 0.0002 -0.0116 0.0038 -0.0081 42 FE2 2pz 0.0002 -0.0005 -0.0004 -0.0731 -0.0999 0.0208 0.0011 -0.0946 0.0309 -0.0669 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0127 0.0241 -0.0041 -0.0024 0.0479 -0.0154 0.0610 44 FE2 2pz 0.0002 -0.0108 -0.0001 0.3205 0.1932 -0.0718 0.0142 0.0802 -0.0195 -0.0707 45 FE2 2pz 0.0027 -0.0089 -0.0133 -0.1962 0.1672 0.0125 0.0012 0.0267 0.0202 0.0163 46 FE2 3d0 0.0016 -0.2806 -0.0736 0.0526 -0.1456 0.0024 0.0084 -0.2057 0.0121 -0.0871 47 FE2 3d0 0.0005 -0.0720 -0.0189 -0.0437 0.1509 0.0208 -0.0089 0.2389 0.0054 0.0891 48 FE2 3d0 0.0003 0.0121 0.0303 0.0749 0.0226 -0.1014 0.0021 0.0765 -0.0356 0.0146 49 FE2 3d1+ -0.0103 0.2146 0.7687 -0.0020 -0.0276 -0.0899 0.0109 -0.0225 0.0304 -0.0199 50 FE2 3d1+ -0.0063 0.0554 0.1633 -0.0044 0.0388 0.0686 -0.0065 0.0585 0.0011 0.0386 51 FE2 3d1+ -0.0174 0.0287 -0.1077 0.0299 0.0097 0.1527 -0.0517 -0.0532 -0.1693 -0.0092 52 FE2 3d2+ -0.0052 -0.4338 0.4245 0.0035 0.0332 0.0857 0.0146 0.0585 0.1204 0.0241 53 FE2 3d2+ -0.0033 -0.0976 0.0855 0.0009 -0.0482 -0.0964 -0.0050 -0.0834 -0.1038 -0.0451 54 FE2 3d2+ 0.0106 -0.0151 -0.0359 -0.0342 0.0057 -0.0101 -0.0181 -0.0232 -0.1511 0.0155 55 FE2 4f0 0.0000 0.0002 0.0000 0.0000 0.0062 -0.0005 0.0001 0.0066 -0.0019 0.0080 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0002 0.0016 0.0010 0.0012 0.0023 0.0061 0.0018 57 FE2 4f2+ 0.0001 0.0005 -0.0009 -0.0003 0.0000 -0.0042 -0.0009 0.0011 -0.0020 0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0016 -0.0018 0.0015 -0.0010 -0.0002 -0.0022 -0.0019 59 H1 1s -0.0025 0.0148 0.0272 -0.0021 -0.0482 0.0053 -0.3264 0.2140 0.0882 -0.1383 60 H1 1s -0.0100 0.0270 0.0365 -0.0826 -0.1349 -0.0221 -0.3874 0.1662 0.1263 -0.0779 61 H23 1s 0.0020 -0.0250 -0.0298 -0.0270 -0.1289 0.0526 0.2804 0.4166 -0.2090 -0.2747 62 H23 1s 0.0101 -0.0290 -0.0378 -0.1660 -0.3125 0.1291 0.3446 0.3073 -0.1999 -0.1539 63 O1 1s -0.0152 0.0286 0.0595 0.1098 0.1545 0.0856 -0.2016 0.1654 0.0341 -0.3610 64 O1 1s 0.0291 -0.0429 -0.0501 -0.0509 -0.0276 -0.0757 0.1533 -0.0907 0.0255 -0.0764 65 O1 2px -0.0114 0.0304 0.0920 0.1829 0.4009 0.0968 0.6388 -0.2223 -0.2140 0.1634 66 O1 2px -0.0132 0.0366 0.0633 0.0222 -0.0333 -0.0343 -0.1346 0.0853 0.0133 -0.0518 67 O1 2px 0.0023 0.0052 -0.0122 0.0718 0.0336 -0.0183 -0.0142 0.0587 -0.0110 -0.0226 68 O1 2pz 0.0385 -0.0519 0.1536 0.3642 -0.2297 0.0735 -0.2591 -0.1550 -0.6158 0.0585 69 O1 2pz 0.0374 -0.0517 0.0786 -0.0989 0.1174 -0.0121 0.1615 0.0817 0.3407 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-0.1534 0.0230 -0.0812 0.0056 0.0530 82 O23 2pz -0.0419 0.0867 -0.1347 0.7943 -0.4602 -0.0032 0.2565 0.0853 0.6123 0.1031 83 O23 2pz -0.0420 0.0788 -0.0667 -0.2439 0.2259 -0.0124 -0.1555 -0.0347 -0.3485 -0.0652 84 O23 2pz -0.0171 0.0243 -0.0963 -0.7445 0.5092 -0.0070 -0.1051 0.1678 -0.1204 0.0897 85 O23 3d2- 0.0014 -0.0012 -0.0043 0.0207 0.0319 0.0063 0.0371 0.0961 -0.0399 -0.0307 86 O23 3d1- -0.0003 -0.0026 0.0049 -0.0146 0.0007 0.0123 0.0024 -0.0052 0.0044 -0.0093 87 O23 3d0 0.0012 0.0017 0.0017 -0.0054 -0.0271 0.0065 -0.0169 -0.0784 0.0389 -0.0389 88 O23 3d1+ 0.0025 -0.0010 0.0023 -0.0107 -0.0034 -0.0111 0.0092 -0.0049 0.0178 -0.0089 89 O23 3d2+ 0.0020 0.0027 0.0035 -0.0124 -0.0111 0.0187 -0.0069 -0.0502 0.0150 0.0275 90 N12 1s -0.0032 0.0076 -0.0016 0.0156 -0.0332 -0.0059 -0.0024 -0.0081 -0.0091 0.0298 91 N12 2px 0.0034 -0.0272 0.0035 -0.0354 0.0744 0.0077 0.0178 0.0138 0.0363 -0.0743 92 N12 2px 0.0337 -0.0607 0.0150 -0.0568 0.0717 0.0032 0.0077 0.0380 0.0087 0.0014 93 N12 2py 0.0251 -0.0388 0.0048 -0.0620 0.1311 0.0213 0.0117 0.0206 0.0311 -0.1243 94 N12 2py 0.0266 -0.0689 -0.0093 -0.0738 0.1149 0.0170 0.0436 0.0559 0.0394 -0.0147 95 N12 2pz 0.0126 -0.0340 0.0039 -0.0362 0.1011 0.0083 0.0082 0.0594 0.0152 -0.0512 96 N12 2pz 0.0276 -0.0576 0.0125 -0.0703 0.1275 0.0111 0.0437 0.0008 0.0526 -0.0722 97 N3 1s 0.0042 -0.0101 0.0009 0.0089 -0.0134 0.0149 0.0024 -0.0001 0.0151 0.0189 98 N3 2px 0.0143 -0.0230 0.0021 0.0227 -0.0292 0.0357 0.0036 0.0161 0.0315 0.0607 99 N3 2px 0.0257 -0.0543 0.0024 0.0425 -0.0433 0.0254 0.0290 -0.0209 0.0360 -0.0055 100 N3 2pz -0.0293 0.0639 -0.0041 -0.0398 0.0683 -0.0684 -0.0199 0.0081 -0.0763 -0.0802 101 N3 2pz -0.0523 0.1075 -0.0124 -0.0483 0.0688 -0.0710 -0.0549 -0.0239 -0.0862 -0.0434 102 N45 1s 0.0008 0.0000 0.0228 -0.0510 0.0063 -0.0164 0.0054 0.0161 0.0151 0.0525 103 N45 2px -0.0021 -0.0003 -0.0616 0.1126 -0.0116 0.0282 -0.0171 -0.0406 -0.0590 -0.1079 104 N45 2px -0.0060 0.0155 -0.1054 0.1012 -0.0088 0.0393 -0.0025 -0.0054 0.0290 -0.0340 105 N45 2py -0.0022 0.0034 -0.1063 0.1974 -0.0141 0.0598 -0.0149 -0.0504 -0.0495 -0.1827 106 N45 2py 0.0000 -0.0009 -0.0970 0.1340 -0.0166 0.0010 -0.0170 -0.0268 -0.0918 -0.0462 107 N45 2pz 0.0012 0.0015 0.0889 -0.1440 0.0053 -0.0356 0.0130 0.0288 0.0472 0.1428 108 N45 2pz 0.0062 -0.0054 0.1202 -0.2744 0.0596 -0.1337 0.0224 0.1073 0.0396 0.1188 109 N6 1s -0.0010 0.0017 -0.0233 -0.0247 0.0063 0.0166 -0.0077 0.0001 -0.0190 0.0254 110 N6 2px -0.0034 0.0089 -0.1236 -0.1104 0.0227 0.0726 -0.0316 -0.0014 -0.0813 0.1031 111 N6 2px -0.0032 0.0095 -0.1579 -0.0932 0.0184 0.0527 -0.0197 -0.0138 -0.0574 0.0306 112 N6 2pz -0.0015 0.0061 -0.0881 -0.0690 0.0077 0.0385 -0.0183 -0.0100 -0.0538 0.0682 113 N6 2pz -0.0039 0.0136 -0.1091 -0.1119 0.0369 0.0524 -0.0238 0.0161 -0.0655 0.0504 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0580 -0.0722 0.0488 -0.0366 -0.0243 0.0307 0.1449 -0.0016 0.0295 0.0044 2 FE1 1s -0.1576 -0.2298 0.1507 -0.1236 -0.0843 0.1120 0.4984 -0.0160 0.1211 0.0190 3 FE1 1s -0.0684 0.0356 -0.0047 0.0414 0.0343 -0.0627 -0.1528 0.0475 -0.1098 -0.0211 4 FE1 1s 0.6136 0.7244 -0.5108 0.2100 0.1791 -0.1749 -1.4642 -0.1950 -0.0066 0.0136 5 FE1 1s -0.9501 -0.0792 0.3575 -0.4975 -0.4334 0.8399 -1.8211 -0.9180 1.1617 0.1640 6 FE1 1s -0.0398 0.0633 -0.0092 -0.0421 -0.0300 0.0499 -0.1964 -0.0821 0.0973 0.0116 7 FE1 2px -0.0111 -0.0149 -0.0311 0.0170 0.0145 0.0307 0.0052 -0.0361 -0.0312 0.0239 8 FE1 2px -0.0972 -0.1325 -0.2770 0.1574 0.1350 0.2908 0.0486 -0.3417 -0.3060 0.2326 9 FE1 2px 0.0547 0.0819 0.1652 -0.1160 -0.0992 -0.2320 -0.0432 0.3097 0.2983 -0.2343 10 FE1 2px 0.1295 0.1431 0.2979 -0.3089 -0.3149 -0.4938 -0.0514 0.5111 0.3703 -0.1022 11 FE1 2px -0.0128 0.0267 0.0514 0.0678 -0.1383 0.0762 -0.0252 0.1864 0.0443 -0.0969 12 FE1 2pz -0.0229 -0.0379 0.0258 -0.0204 -0.0127 0.0174 -0.0354 -0.0230 0.0331 0.0051 13 FE1 2pz -0.1980 -0.3348 0.2287 -0.1885 -0.1186 0.1656 -0.3348 -0.2226 0.3310 0.0511 14 FE1 2pz 0.1559 0.2339 -0.1663 0.1424 0.0888 -0.1267 0.3003 0.1790 -0.2838 -0.0429 15 FE1 2pz 0.0491 0.2178 -0.1374 0.2844 0.1928 -0.3489 1.1393 0.5766 -0.6384 -0.1329 16 FE1 2pz 0.2039 -0.1488 -0.0035 0.1612 0.1046 -0.2058 0.5228 0.2702 -0.3378 -0.0488 17 FE1 3d0 -0.1458 -0.1347 0.0900 0.0894 0.0221 -0.0594 0.0356 0.1163 -0.1664 -0.0444 18 FE1 3d0 0.3369 0.2723 -0.1920 -0.2017 -0.0782 0.1743 -0.1176 -0.3376 0.5025 0.1250 19 FE1 3d0 0.0835 -0.0377 -0.0021 -0.1490 0.0014 -0.0745 -0.2295 -0.1282 0.1445 0.0621 20 FE1 3d1+ 0.0203 0.0722 0.0719 0.2895 -0.3774 0.2416 -0.0064 -0.0609 -0.1137 -0.0958 21 FE1 3d1+ -0.0249 -0.1120 -0.1014 -0.5251 0.6931 -0.5657 0.0314 0.0186 0.2251 0.2585 22 FE1 3d1+ -0.0038 0.0171 -0.0616 0.1511 0.1208 0.2892 -0.0157 -0.0634 -0.0943 -0.0214 23 FE1 3d2+ -0.0300 -0.0833 -0.1593 -0.0515 -0.2518 -0.3731 0.0164 -0.1972 -0.0509 -0.0832 24 FE1 3d2+ 0.0359 0.1156 0.2114 0.1180 0.3629 0.7539 -0.0425 0.4304 0.0855 0.1246 25 FE1 3d2+ 0.0372 0.0411 0.0552 -0.0253 0.0880 0.0637 -0.0267 0.0992 0.0054 0.0227 26 FE1 4f0 0.0267 0.0264 -0.0211 0.0032 -0.0019 0.0063 0.0126 -0.0218 0.0489 0.0107 27 FE1 4f1+ -0.0070 -0.0033 0.0030 0.0141 0.0019 -0.0079 0.0009 -0.0049 0.0233 0.0345 28 FE1 4f2+ 0.0008 -0.0014 -0.0060 -0.0047 0.0029 0.0049 -0.0016 0.0082 -0.0041 0.0024 29 FE1 4f3+ 0.0016 0.0037 -0.0020 -0.0028 -0.0017 0.0031 0.0061 -0.0047 0.0121 0.0018 30 FE2 1s 0.0486 -0.0754 0.0165 0.0412 0.0211 -0.0178 -0.1370 0.0006 -0.0009 0.0022 31 FE2 1s 0.1362 -0.2551 0.0613 0.1443 0.0753 -0.0668 -0.4813 0.0118 -0.0126 0.0039 32 FE2 1s 0.0533 0.0866 -0.0411 -0.0596 -0.0355 0.0423 0.1715 -0.0431 0.0451 0.0122 33 FE2 1s -0.6847 0.6935 -0.1263 -0.2394 -0.1164 0.0803 1.3306 0.1869 -0.1898 -0.0976 34 FE2 1s 1.0208 -0.5433 -0.0888 0.5414 0.4183 -0.7980 1.8326 0.9294 -1.0816 -0.1187 35 FE2 1s 0.0304 0.0143 -0.0258 0.0403 0.0331 -0.0499 0.1930 0.0821 -0.1053 -0.0160 36 FE2 2px -0.0045 -0.0134 -0.0326 -0.0037 -0.0278 0.0069 -0.0062 0.0460 0.0156 0.0222 37 FE2 2px -0.0380 -0.1187 -0.2861 -0.0343 -0.2547 0.0642 -0.0573 0.4341 0.1476 0.2196 38 FE2 2px 0.0250 0.0763 0.1856 0.0211 0.2002 -0.0568 0.0512 -0.4011 -0.1534 -0.2057 39 FE2 2px 0.0478 0.1650 0.4067 0.1430 0.4694 0.0702 0.0669 -0.5801 -0.1811 -0.2205 40 FE2 2px -0.0154 0.0367 0.0771 0.0491 0.0626 -0.0566 0.0301 -0.1934 -0.0753 0.0752 41 FE2 2pz -0.0299 0.0383 -0.0098 -0.0174 -0.0070 0.0109 -0.0332 -0.0194 0.0213 0.0035 42 FE2 2pz -0.2551 0.3354 -0.0853 -0.1590 -0.0646 0.1036 -0.3098 -0.1880 0.2110 0.0343 43 FE2 2pz 0.1838 -0.2182 0.0496 0.1154 0.0461 -0.0742 0.2737 0.1494 -0.1735 -0.0276 44 FE2 2pz 0.1795 -0.4989 0.1719 0.3326 0.1452 -0.2938 1.1431 0.5777 -0.6082 -0.1237 45 FE2 2pz 0.2145 -0.0011 -0.0866 0.1468 0.1218 -0.2033 0.5342 0.2669 -0.3176 -0.0445 46 FE2 3d0 0.3707 -0.0272 -0.0658 0.0067 -0.0454 0.0753 0.0158 -0.1476 0.2751 0.0551 47 FE2 3d0 -0.7316 0.0225 0.1361 0.0813 0.1374 -0.2195 0.0121 0.3970 -0.6848 -0.1324 48 FE2 3d0 -0.0672 -0.0588 0.0882 -0.0230 -0.0928 0.0505 0.4191 0.0793 -0.0302 -0.0387 49 FE2 3d1+ 0.1246 -0.0264 -0.0499 -0.2112 -0.0086 0.1288 -0.0234 -0.0777 -0.1008 -0.3304 50 FE2 3d1+ -0.2416 0.0222 0.0409 0.3639 0.0603 -0.2199 0.0393 0.1364 0.1482 0.5726 51 FE2 3d1+ 0.0064 0.0359 0.0451 0.1570 0.1279 0.1292 -0.0063 -0.1159 0.0021 0.0080 52 FE2 3d2+ -0.1500 -0.0456 -0.0935 0.2368 0.1691 -0.0426 0.0337 -0.0089 0.2005 -0.2282 53 FE2 3d2+ 0.2793 0.0548 0.1048 -0.4509 -0.2987 0.1362 -0.0670 -0.0284 -0.4210 0.4407 54 FE2 3d2+ 0.0084 0.0386 0.1272 -0.0987 0.0244 -0.1040 0.0232 0.0018 -0.0353 0.0134 55 FE2 4f0 0.0050 0.0020 -0.0035 -0.0108 -0.0076 0.0117 -0.0209 -0.0206 0.0402 0.0115 56 FE2 4f1+ 0.0037 0.0018 0.0096 0.0122 -0.0073 -0.0049 0.0073 -0.0347 -0.0091 0.0086 57 FE2 4f2+ 0.0040 0.0016 0.0144 0.0049 0.0090 -0.0135 0.0134 -0.0198 -0.0125 0.0098 58 FE2 4f3+ 0.0051 -0.0014 0.0040 0.0055 0.0092 -0.0050 0.0061 -0.0019 -0.0134 -0.0093 59 H1 1s 0.0174 -0.0165 0.1185 0.0496 -0.0327 -0.0634 0.0315 -0.0654 0.0166 0.0361 60 H1 1s 0.0305 -0.0033 0.0827 0.0419 -0.0082 -0.0173 0.0233 -0.0577 0.0160 -0.0240 61 H23 1s 0.0091 -0.1439 -0.0240 -0.1010 0.0084 0.0763 0.0190 0.0788 -0.0790 -0.0680 62 H23 1s 0.0335 -0.1110 -0.0358 -0.0320 0.0061 0.0224 0.0031 0.0461 0.0319 0.0338 63 O1 1s 0.2220 0.1214 0.6217 0.1147 -0.0394 -0.0730 0.0027 0.0150 0.0549 0.3362 64 O1 1s 0.0823 0.0265 0.1580 0.0186 0.0219 -0.0952 0.0241 -0.0368 0.0465 0.2831 65 O1 2px 0.0109 0.0454 0.1975 0.1280 -0.0912 0.0189 -0.0017 -0.0080 0.0068 0.1261 66 O1 2px -0.0441 0.0114 -0.1843 -0.0626 0.0118 0.1394 -0.0444 0.1307 -0.0655 -0.1043 67 O1 2px -0.0150 -0.0292 -0.2182 -0.0939 0.0062 0.0532 -0.0024 0.0331 -0.0061 -0.0183 68 O1 2pz -0.0423 -0.0816 -0.0486 0.0928 0.0140 -0.1937 -0.1770 0.3004 -0.0122 0.0528 69 O1 2pz 0.0234 0.0714 0.0480 -0.1760 0.0620 0.1153 0.3890 -0.5322 -0.0301 0.0791 70 O1 2pz 0.1627 0.0080 0.0383 -0.0725 0.2414 -0.1756 0.4814 -0.5013 -0.2906 0.1293 71 O1 3d0 0.0483 0.0573 0.0306 -0.0792 0.0661 0.0517 -0.0144 0.0761 -0.0352 -0.0186 72 O1 3d1+ 0.0204 0.0038 0.0090 -0.0195 0.0941 -0.0586 0.3294 -0.2449 -0.1820 0.2321 73 O1 3d2+ -0.0053 -0.0013 0.0723 0.0563 -0.0507 -0.0161 0.0218 -0.0452 -0.0072 0.0674 74 O23 1s 0.1067 -0.5265 -0.4843 0.0382 0.0345 0.0557 -0.0161 -0.0528 0.1664 -0.2847 75 O23 1s 0.0761 -0.1237 -0.1390 0.0928 -0.0216 0.0536 0.0152 -0.0055 0.1872 -0.2300 76 O23 2px -0.0428 0.2152 0.3472 0.2355 -0.0562 -0.2006 0.0363 -0.0836 0.1068 -0.0466 77 O23 2px 0.0970 -0.2592 -0.3926 -0.3415 0.0850 0.4621 -0.0431 0.2136 -0.2177 0.1473 78 O23 2px 0.0461 -0.2284 -0.3275 -0.2513 0.1448 0.2000 -0.0570 0.1523 -0.0917 0.1612 79 O23 2py 0.0445 0.0884 -0.0454 0.0239 -0.0733 0.1359 0.0144 0.0379 -0.0392 0.1774 80 O23 2py -0.0404 -0.1010 0.1293 0.1184 -0.0476 -0.0891 0.0135 0.0218 0.0485 -0.2275 81 O23 2py -0.0202 -0.1194 0.0098 0.1211 -0.0322 -0.0175 -0.0234 -0.0158 0.0376 -0.1074 82 O23 2pz 0.1147 -0.0784 0.0714 0.2495 0.1695 -0.0560 -0.3038 -0.0459 -0.4176 -0.1238 83 O23 2pz -0.1111 0.0989 -0.0596 -0.3004 -0.3153 0.2158 0.6538 0.2195 0.6751 0.0311 84 O23 2pz 0.2941 0.0233 -0.1920 -0.0934 -0.1733 -0.0468 0.7187 0.6381 0.1814 -0.0852 85 O23 3d2- -0.0272 -0.0450 0.0339 0.0010 -0.0276 -0.0933 0.0265 -0.0068 0.0168 -0.2004 86 O23 3d1- -0.0583 -0.0074 0.0218 0.0884 0.2612 -0.0250 -0.4739 -0.2996 -0.0537 0.2201 87 O23 3d0 0.0097 0.0478 -0.1038 0.1564 -0.0579 -0.0643 0.0317 -0.0976 0.1462 0.0374 88 O23 3d1+ 0.0178 -0.0010 0.0097 -0.1039 -0.1976 -0.1419 -0.3161 -0.1483 -0.3085 0.0979 89 O23 3d2+ -0.0214 0.0773 0.0877 0.2450 -0.1065 -0.2045 0.0270 -0.1379 0.2250 -0.1127 90 N12 1s -0.0673 -0.1007 0.0411 -0.0241 -0.0142 0.0418 0.0209 -0.0617 0.0400 0.0339 91 N12 2px 0.1321 0.1799 -0.0572 0.0141 0.0754 -0.1054 -0.0478 0.1274 -0.0569 -0.0427 92 N12 2px 0.0221 -0.0330 -0.1229 -0.1000 0.0294 -0.2327 0.0618 -0.0625 0.0637 0.0766 93 N12 2py 0.2186 0.2960 -0.1413 0.0594 0.0327 -0.2035 -0.0795 0.1736 -0.1278 -0.1066 94 N12 2py 0.0975 0.0467 -0.0276 -0.1318 0.1447 -0.2574 0.0813 -0.0862 0.0480 0.1106 95 N12 2pz 0.2091 0.2812 -0.1281 0.0365 0.0641 -0.1474 -0.0710 0.1454 -0.0641 -0.0681 96 N12 2pz 0.0793 0.0538 -0.0663 -0.1046 0.0425 -0.2309 0.1227 -0.0733 0.0982 0.0944 97 N3 1s -0.0127 -0.0272 0.0419 -0.0427 -0.0275 0.0077 -0.0037 0.0218 0.0060 -0.0317 98 N3 2px -0.0100 -0.0297 0.0667 -0.0832 -0.0706 0.0111 -0.0022 0.0360 0.0088 -0.0651 99 N3 2px -0.0269 -0.0412 -0.0049 -0.0978 0.0599 -0.1562 0.0065 -0.1000 0.1122 0.0971 100 N3 2pz 0.0607 0.1134 -0.1650 0.2240 0.0882 0.0644 -0.0043 -0.0830 -0.0506 0.1095 101 N3 2pz 0.0307 0.0763 0.0031 0.1458 -0.0822 0.3630 0.0153 0.1392 -0.1457 -0.1848 102 N45 1s 0.0636 -0.1082 0.0063 0.0458 -0.0132 -0.0265 -0.0046 0.0544 -0.0178 0.0501 103 N45 2px -0.0946 0.1954 0.0068 -0.1086 0.0160 0.0630 0.0132 -0.1036 0.0190 -0.1244 104 N45 2px -0.0571 0.0027 -0.0901 0.0368 -0.0076 0.0915 -0.0093 -0.0443 0.0488 -0.0008 105 N45 2py -0.2066 0.3253 -0.0190 -0.1221 0.0617 0.0833 0.0323 -0.1791 0.0826 -0.1960 106 N45 2py -0.0842 0.0907 0.0551 -0.0926 -0.0265 0.0094 -0.0014 0.0015 0.0608 -0.0452 107 N45 2pz 0.2044 -0.2850 0.0031 0.1298 -0.0344 -0.0679 -0.0274 0.1341 -0.0125 0.1696 108 N45 2pz 0.0454 -0.0571 0.0377 -0.0684 -0.0873 -0.0264 0.1739 0.0269 -0.0002 0.0354 109 N6 1s 0.0385 -0.0422 0.0339 0.0134 0.0406 -0.0034 0.0034 -0.0186 -0.0241 -0.0597 110 N6 2px 0.1336 -0.1434 0.1211 0.0530 0.1635 -0.0083 0.0064 -0.0765 -0.0774 -0.2628 111 N6 2px 0.0761 -0.0473 -0.0012 0.0137 0.0307 -0.0189 0.0060 0.0316 0.0357 -0.0168 112 N6 2pz 0.1289 -0.1098 0.0862 0.0307 0.1041 -0.0027 -0.0001 -0.0683 -0.0499 -0.1827 113 N6 2pz 0.0435 -0.0277 0.0174 0.0236 0.0124 0.0489 0.0730 -0.0187 0.0444 -0.0290 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0039 0.0038 0.0033 0.0032 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0017 -0.0055 -0.1260 0.0677 0.0050 0.0062 -0.0014 0.0142 0.0128 0.0739 2 FE1 1s 0.0099 -0.0184 -0.4821 0.2363 0.0193 0.0323 -0.0052 0.0583 0.0526 0.2903 3 FE1 1s -0.0195 -0.0003 0.2896 -0.0438 -0.0112 -0.0619 0.0016 -0.0479 -0.0437 -0.1724 4 FE1 1s 0.0598 0.1520 1.2562 -1.0856 -0.0403 0.7398 0.1362 0.3523 0.2054 -0.4275 5 FE1 1s 0.2921 0.1734 -0.6569 1.2319 0.0242 -1.4350 -0.3485 0.8037 0.0381 1.0441 6 FE1 1s 0.0306 0.0277 0.0029 -0.0412 -0.0022 -0.0311 -0.0151 0.0222 -0.0165 0.0898 7 FE1 2px 0.0323 -0.0118 0.0019 0.0018 0.0064 -0.0002 0.0090 0.0058 -0.0280 -0.0098 8 FE1 2px 0.3236 -0.1162 0.0192 0.0180 0.0578 -0.0014 0.0972 0.0647 -0.3055 -0.1086 9 FE1 2px -0.3543 0.1363 -0.0209 -0.0254 -0.0794 0.0034 -0.1119 -0.0775 0.3740 0.1343 10 FE1 2px -0.1416 -0.6027 0.0909 -0.0168 -0.1877 0.0692 0.1243 0.1318 -0.3777 -0.0503 11 FE1 2px 0.1287 0.1674 -0.0328 0.0343 0.0519 -0.0540 0.0393 -0.0461 -0.0012 -0.0643 12 FE1 2pz 0.0052 0.0077 0.0115 0.0450 -0.0003 0.0149 -0.0004 -0.0002 0.0036 -0.0267 13 FE1 2pz 0.0540 0.0781 0.1032 0.4745 -0.0028 0.1548 -0.0044 0.0002 0.0378 -0.2766 14 FE1 2pz -0.0469 -0.0818 -0.1472 -0.5571 0.0029 -0.2007 0.0033 -0.0001 -0.0536 0.3615 15 FE1 2pz -0.0624 0.0334 0.1855 -0.4847 -0.0150 0.4160 0.0084 0.0174 0.0788 -0.4959 16 FE1 2pz -0.0878 -0.0628 0.1397 0.0868 0.0016 0.2991 0.0541 -0.2567 -0.0130 -0.2690 17 FE1 3d0 -0.0174 0.0097 0.0610 -0.0083 0.0030 -0.0737 -0.0059 -0.0442 -0.0156 0.0013 18 FE1 3d0 0.0601 -0.0193 -0.1305 0.0162 -0.0132 0.1822 0.0128 0.1077 0.0263 0.0239 19 FE1 3d0 -0.1379 -0.1861 -0.0375 0.1660 -0.0024 -0.2316 0.0668 -0.2529 -0.1566 0.2381 20 FE1 3d1+ 0.0053 -0.0777 0.0040 0.0007 -0.0314 0.0104 -0.0100 -0.0112 0.0832 0.0575 21 FE1 3d1+ -0.0998 0.0956 0.0194 -0.0352 0.1443 -0.0091 0.0083 0.0207 -0.1785 -0.1386 22 FE1 3d1+ -0.0397 0.2806 -0.0064 -0.0686 -0.0569 -0.0242 -0.0003 -0.1063 0.3789 0.0462 23 FE1 3d2+ 0.0515 -0.0150 -0.0094 -0.0013 -0.0117 0.0056 -0.0588 -0.0287 0.1523 0.0906 24 FE1 3d2+ -0.0571 0.0752 0.0026 0.0253 -0.0115 -0.0210 0.1453 0.0675 -0.3665 -0.2134 25 FE1 3d2+ 0.1169 0.0884 0.0186 -0.1094 -0.0469 -0.0057 -0.0786 -0.0694 0.3029 0.0812 26 FE1 4f0 0.0230 0.0107 -0.0038 -0.0914 -0.0086 -0.0156 0.0062 -0.0175 -0.0939 0.6806 27 FE1 4f1+ -0.0525 0.0308 0.0018 0.0162 0.0560 -0.0095 -0.0102 0.0012 -0.0413 -0.0939 28 FE1 4f2+ 0.0295 -0.0110 -0.0001 0.0048 -0.0360 -0.0043 0.0203 0.0085 -0.0514 -0.0399 29 FE1 4f3+ 0.0062 0.0082 0.0161 0.0002 -0.0006 0.0344 0.0042 0.0185 0.0029 0.0684 30 FE2 1s -0.0008 -0.0143 -0.0964 -0.0163 0.0009 0.0884 -0.0068 -0.0903 -0.0263 -0.0196 31 FE2 1s -0.0050 -0.0565 -0.3771 -0.0647 0.0045 0.3418 -0.0261 -0.3470 -0.0989 -0.0940 32 FE2 1s 0.0110 0.0403 0.2520 0.0394 -0.0070 -0.2030 0.0141 0.1715 0.0343 0.1338 33 FE2 1s 0.0351 0.1774 0.9795 0.2288 0.0100 -0.2595 0.1216 1.4414 0.6306 -0.4744 34 FE2 1s -0.3297 -0.3094 -0.3889 -0.8914 -0.0041 1.2918 0.2269 -1.5444 -0.3540 -0.8422 35 FE2 1s -0.0275 -0.0233 0.0079 -0.0154 0.0027 0.0071 0.0254 0.0149 0.0295 -0.0875 36 FE2 2px 0.0164 -0.0214 0.0050 -0.0019 -0.0056 -0.0036 -0.0317 -0.0018 0.0053 -0.0089 37 FE2 2px 0.1640 -0.2114 0.0498 -0.0185 -0.0720 -0.0370 -0.3366 -0.0205 0.0593 -0.0963 38 FE2 2px -0.1904 0.2380 -0.0562 0.0221 0.0701 0.0445 0.4024 0.0260 -0.0711 0.1237 39 FE2 2px 0.2917 -0.0101 -0.0127 0.0152 -0.0067 -0.1030 0.4060 -0.2399 0.4108 -0.1223 40 FE2 2px 0.0281 -0.0351 0.0007 0.0167 -0.1159 0.0154 -0.3514 0.0809 -0.1423 -0.0404 41 FE2 2pz 0.0021 -0.0013 -0.0129 -0.0153 0.0003 -0.0336 0.0045 0.0363 0.0090 -0.0070 42 FE2 2pz 0.0211 -0.0098 -0.1185 -0.1545 0.0037 -0.3611 0.0483 0.3967 0.0975 -0.0761 43 FE2 2pz -0.0144 0.0176 0.1587 0.1894 -0.0059 0.4261 -0.0562 -0.4719 -0.1205 0.1119 44 FE2 2pz -0.0579 0.0073 -0.0810 -0.1330 0.0045 0.3040 -0.0390 -0.2868 -0.0285 -0.5613 45 FE2 2pz -0.0851 -0.0775 -0.0974 -0.3343 0.0005 0.1289 0.0798 -0.0427 0.0355 -0.2503 46 FE2 3d0 0.0587 0.0398 0.0740 -0.0262 -0.0133 -0.0928 -0.0071 -0.0540 -0.0759 0.0329 47 FE2 3d0 -0.1371 -0.0874 -0.1569 0.0762 0.0319 0.2366 0.0281 0.1613 0.1967 -0.1132 48 FE2 3d0 0.0711 0.0898 -0.0111 -0.0845 -0.0272 -0.1295 -0.1905 -0.2266 -0.1421 -0.1667 49 FE2 3d1+ -0.0959 -0.0625 -0.0089 0.0021 0.0727 -0.0011 0.0473 -0.0488 0.0579 -0.0619 50 FE2 3d1+ 0.2371 0.1083 -0.0008 0.0090 -0.2607 0.0240 -0.1985 0.1456 -0.1522 0.1512 51 FE2 3d1+ 0.2700 0.0079 0.0380 -0.0440 0.0845 -0.1251 -0.0152 -0.1717 0.3173 -0.1675 52 FE2 3d2+ 0.0519 0.0131 0.0063 -0.0039 0.0386 0.0205 0.0899 0.0423 -0.0810 0.1036 53 FE2 3d2+ -0.0948 -0.0414 -0.0091 0.0097 -0.1456 -0.0579 -0.2772 -0.0968 0.1826 -0.2598 54 FE2 3d2+ 0.0380 -0.0419 -0.0418 0.0399 -0.0537 0.1049 0.0624 0.1156 -0.2330 0.1806 55 FE2 4f0 0.0004 -0.0006 0.0028 -0.0113 0.0096 -0.0280 -0.0157 0.0068 -0.0196 0.0299 56 FE2 4f1+ -0.0488 0.0292 -0.0023 -0.0056 0.0393 -0.0137 0.0006 -0.0115 -0.0138 -0.0097 57 FE2 4f2+ -0.0251 0.0327 -0.0021 0.0052 0.0285 0.0261 0.0363 -0.0118 -0.0318 0.0549 58 FE2 4f3+ 0.0051 0.0040 0.0209 0.0254 -0.0081 0.0585 0.0217 0.0024 0.0171 -0.0003 59 H1 1s -0.1877 0.1306 0.1240 -0.0379 0.0248 -0.1334 -0.0104 -0.0535 -0.0614 -0.0233 60 H1 1s -0.1044 0.0851 -0.1145 -0.0449 0.0471 0.0061 -0.0208 -0.0273 -0.0284 0.0024 61 H23 1s 0.1891 -0.0813 0.2503 -0.0439 -0.0307 -0.2308 0.0006 -0.0773 -0.0539 0.1016 62 H23 1s 0.1081 -0.1150 -0.2214 -0.0573 -0.0496 0.0123 0.0081 -0.0190 -0.0028 0.1489 63 O1 1s 0.2075 -0.3016 -0.2306 -0.0947 0.4044 0.2287 -0.0320 0.1623 0.1033 0.2268 64 O1 1s 0.0609 -0.1719 -0.1745 -0.0356 0.5154 0.3316 -0.0513 0.1682 0.1355 0.3647 65 O1 2px -0.1305 0.0599 0.0154 -0.0282 0.1087 -0.0319 -0.0287 -0.0192 -0.0345 0.0391 66 O1 2px 0.3935 -0.2183 -0.0858 0.0659 -0.3188 0.0974 0.0209 0.1072 0.0950 -0.1109 67 O1 2px -0.0250 -0.0934 0.2925 0.1322 0.0292 0.1004 0.1555 0.0197 0.1090 0.0244 68 O1 2pz -0.0201 0.0342 0.0101 -0.0102 0.0103 0.0199 0.0145 -0.0019 -0.0373 -0.0454 69 O1 2pz 0.0719 -0.0045 -0.0306 0.0430 -0.0360 -0.0728 -0.0894 0.0100 0.1603 0.0720 70 O1 2pz -0.0569 -0.0997 -0.0400 -0.0390 -0.0234 0.2588 0.1124 -0.1737 -0.2270 -0.0106 71 O1 3d0 0.1581 -0.0537 0.1197 0.1968 -0.5731 0.4219 0.2172 0.1595 0.2021 0.2077 72 O1 3d1+ 0.1346 0.1315 -0.0558 0.0722 -0.0406 -0.0156 0.0066 0.0192 0.0724 -0.1006 73 O1 3d2+ -0.4010 0.3235 0.3443 0.0684 -0.3166 -0.0828 0.0622 -0.0862 -0.0824 0.0476 74 O23 1s -0.1326 0.2640 -0.6349 -0.1020 -0.3869 0.3408 0.0950 0.2664 0.0954 0.0780 75 O23 1s 0.0110 0.1447 -0.4842 0.0356 -0.5085 0.4726 0.1298 0.2415 0.0585 0.1235 76 O23 2px 0.0239 0.0154 0.0013 -0.0106 0.1602 0.0414 -0.0192 0.0392 0.0369 0.0150 77 O23 2px -0.0134 0.0095 0.0497 0.0206 -0.3451 -0.1080 0.0125 -0.1069 -0.1059 0.0401 78 O23 2px -0.1546 -0.0726 -0.2818 -0.1583 0.1364 0.0071 0.1726 0.0129 0.1529 0.3773 79 O23 2py -0.1609 0.0602 0.0019 0.0154 0.0356 0.0514 -0.0213 0.0279 0.0035 -0.1505 80 O23 2py 0.4746 -0.2129 0.1061 0.0137 -0.1836 -0.1713 0.0135 -0.1106 -0.0682 0.4334 81 O23 2py 0.0746 -0.1297 -0.4670 -0.1914 -0.0205 -0.1960 0.0727 -0.0679 -0.0319 0.0136 82 O23 2pz -0.0494 -0.0744 0.0155 -0.0186 -0.0063 0.0477 -0.0240 -0.0519 0.0600 -0.1178 83 O23 2pz 0.0158 0.0461 -0.0419 0.1060 0.0331 -0.1149 0.1191 0.1788 -0.1718 0.2169 84 O23 2pz -0.1417 -0.1060 0.0482 -0.3596 0.0283 0.4122 0.1985 -0.5496 0.0659 -0.1728 85 O23 3d2- 0.5398 -0.2393 0.6810 0.1484 -0.0064 -0.2072 -0.0029 -0.2024 -0.1870 -0.1540 86 O23 3d1- 0.1012 0.0894 0.0588 -0.0932 -0.0923 -0.0868 -0.2457 -0.3115 0.5071 0.1983 87 O23 3d0 -0.0835 0.1586 0.3265 0.3354 0.5560 0.7290 -0.1533 0.2764 0.1121 -0.1738 88 O23 3d1+ 0.0627 0.0907 -0.0550 0.0346 0.0676 0.1375 0.4015 0.3390 -0.8771 0.1385 89 O23 3d2+ 0.1309 -0.0307 -0.3532 -0.0868 -0.5869 -0.0871 0.1348 -0.0409 -0.1606 -0.6264 90 N12 1s -0.0395 -0.0846 0.0604 -0.1792 -0.0115 0.0698 0.0112 0.0206 0.0035 -0.0134 91 N12 2px 0.0658 0.1426 -0.0858 0.2549 0.0261 -0.1090 -0.0189 -0.0285 -0.0340 -0.0154 92 N12 2px -0.1977 -0.2882 0.2530 -0.5393 0.0140 0.2525 0.0608 0.0772 -0.1329 -0.1587 93 N12 2py 0.1168 0.2311 -0.1488 0.4347 0.0429 -0.1802 -0.0462 -0.0607 0.0136 0.0214 94 N12 2py -0.2343 -0.3735 0.4358 -0.9941 -0.1295 0.4217 0.0995 0.0494 0.1222 -0.1533 95 N12 2pz 0.0974 0.2049 -0.1309 0.3799 0.0374 -0.1355 -0.0305 -0.0362 -0.0079 -0.0020 96 N12 2pz -0.1400 -0.3097 0.2912 -0.9252 -0.0450 0.4971 0.0678 0.1992 -0.0381 -0.2428 97 N3 1s 0.0727 0.1281 -0.0037 -0.0682 0.0061 0.0171 -0.0017 0.0042 0.0058 -0.0077 98 N3 2px 0.1520 0.2356 -0.0088 -0.1123 0.0153 0.0381 -0.0087 0.0122 0.0176 -0.0071 99 N3 2px -0.2079 -0.3822 -0.0635 0.2570 -0.0446 -0.0816 0.0028 0.0037 0.0189 0.0858 100 N3 2pz -0.2641 -0.4531 0.0187 0.2197 -0.0378 -0.0559 0.0196 -0.0139 -0.0156 0.0055 101 N3 2pz 0.4782 0.8184 0.0231 -0.5669 0.0435 0.1986 -0.0487 0.0285 0.1918 -0.1394 102 N45 1s 0.0134 0.0073 0.0264 0.0049 0.0394 -0.0885 0.1392 0.1222 0.1069 -0.0153 103 N45 2px -0.0241 -0.0172 -0.0386 -0.0073 -0.0426 0.1121 -0.2052 -0.1701 -0.1398 -0.0005 104 N45 2px 0.0389 0.0557 0.1395 0.0070 0.1864 -0.3345 0.3978 0.2815 0.4116 -0.1023 105 N45 2py -0.0244 -0.0177 -0.0640 -0.0138 -0.0695 0.2028 -0.3229 -0.2886 -0.2695 0.0488 106 N45 2py 0.0192 0.0247 0.1920 0.0545 0.1403 -0.4303 0.7027 0.6244 0.4169 0.0405 107 N45 2pz 0.0386 0.0218 0.0606 0.0068 0.0528 -0.1895 0.2586 0.2491 0.1954 -0.0197 108 N45 2pz -0.0311 0.0046 -0.1186 -0.0523 -0.2179 0.4267 -0.6783 -0.6825 -0.6446 0.0133 109 N6 1s -0.0186 -0.0062 0.0095 0.0047 -0.0352 -0.0243 -0.1146 0.1153 -0.0154 0.0003 110 N6 2px -0.0533 -0.0247 0.0263 0.0133 -0.0713 -0.0552 -0.3186 0.3211 -0.0467 0.0073 111 N6 2px 0.0034 -0.0159 -0.1139 -0.0294 0.2138 0.1931 0.7654 -0.6767 0.0985 -0.0140 112 N6 2pz -0.0437 -0.0175 0.0223 0.0089 -0.0504 -0.0577 -0.2224 0.2339 -0.0289 -0.0007 113 N6 2pz 0.0723 0.0266 -0.0359 -0.0514 0.1798 0.0889 0.4619 -0.6228 0.1156 -0.0862 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0024 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s -0.0925 -0.0423 0.0341 -0.0832 0.0661 0.2254 0.0611 0.0206 0.4276 -0.1149 2 FE1 1s -0.3709 -0.1826 0.1546 -0.3508 0.2821 0.9533 0.2696 0.0915 1.8705 -0.5183 3 FE1 1s 0.2547 0.1749 -0.1803 0.2969 -0.2469 -0.7922 -0.2765 -0.0924 -1.7484 0.5453 4 FE1 1s 0.1436 -0.1949 0.3969 0.0411 0.0124 -0.2598 0.3841 0.0496 0.5164 -0.3487 5 FE1 1s -0.7515 -0.3662 0.8502 -0.2405 0.4807 0.7346 0.5658 -0.3095 -1.9533 -0.3563 6 FE1 1s -0.0633 -0.0460 0.0643 -0.0096 0.0182 0.0278 0.0693 -0.0234 -0.1276 -0.0217 7 FE1 2px -0.0078 -0.0508 -0.0299 0.0039 -0.0454 0.0106 0.0041 -0.0072 -0.0010 0.0042 8 FE1 2px -0.0830 -0.5767 -0.3410 0.0483 -0.5489 0.1321 0.0536 -0.0905 -0.0106 0.0494 9 FE1 2px 0.1093 0.7090 0.4178 -0.0525 0.7152 -0.1695 -0.0661 0.1187 0.0156 -0.0719 10 FE1 2px -0.0560 -0.1340 -0.0864 -0.0455 -0.6435 0.1432 0.0431 0.2132 -0.0360 0.1283 11 FE1 2px -0.0872 -0.0348 -0.0090 -0.0024 -0.0406 0.0084 -0.0173 0.0707 -0.0131 -0.0096 12 FE1 2pz 0.0228 0.0070 -0.0124 0.0050 -0.0128 -0.0477 0.0259 0.0070 0.0357 0.0067 13 FE1 2pz 0.2425 0.0860 -0.1484 0.0665 -0.1583 -0.5851 0.3038 0.0853 0.4342 0.0734 14 FE1 2pz -0.3024 -0.1108 0.2037 -0.0778 0.2054 0.7587 -0.4070 -0.1186 -0.6302 -0.1187 15 FE1 2pz 0.2659 0.2413 -0.5785 -0.0423 -0.1951 -0.5404 0.1879 0.2260 1.5926 0.3679 16 FE1 2pz 0.2167 0.1149 -0.1901 0.0460 -0.0939 -0.0751 -0.2685 0.0817 0.4279 0.0942 17 FE1 3d0 0.0115 0.0004 -0.0080 0.0119 -0.0164 -0.0466 0.0048 0.0088 0.0519 0.0188 18 FE1 3d0 -0.0225 -0.0154 0.0702 -0.0334 0.0641 0.1363 0.0371 -0.0328 -0.2069 -0.0697 19 FE1 3d0 -0.0567 -0.1106 0.0607 0.0058 -0.0727 0.0278 -0.0590 -0.0448 -0.3892 -0.1020 20 FE1 3d1+ 0.0655 0.0524 0.0277 -0.0046 0.0391 -0.0144 0.0026 0.0140 0.0069 0.0117 21 FE1 3d1+ -0.1434 -0.2311 -0.1259 0.0157 -0.1223 0.0306 -0.0029 -0.0977 0.0031 -0.0353 22 FE1 3d1+ 0.0977 -0.0880 -0.0822 0.0573 0.1254 -0.0589 0.0606 -0.0550 0.1190 -0.0181 23 FE1 3d2+ 0.1111 -0.0890 -0.0495 0.0130 -0.0383 0.0158 0.0082 0.0020 0.0054 0.0055 24 FE1 3d2+ -0.2736 0.2841 0.1589 -0.0359 0.1127 -0.0377 -0.0251 0.0291 -0.0319 -0.0095 25 FE1 3d2+ 0.1462 -0.0830 -0.0270 -0.0069 -0.0144 -0.0225 0.0014 0.1026 0.0771 -0.0064 26 FE1 4f0 -0.4534 0.0678 -0.1914 0.1527 -0.0706 -0.4415 -0.0285 0.0508 0.0875 -0.0354 27 FE1 4f1+ -0.0054 -0.5009 -0.2889 0.1122 0.7278 -0.1426 -0.0638 0.2117 -0.0378 0.0239 28 FE1 4f2+ -0.0611 0.2166 0.1287 -0.0412 0.0521 -0.0357 -0.0223 0.1970 -0.0160 0.2276 29 FE1 4f3+ -0.0695 -0.0199 -0.0035 -0.0544 0.0379 0.1340 0.0649 -0.0028 0.0902 0.9321 30 FE2 1s 0.0271 0.0517 -0.0745 0.0940 -0.0166 0.0206 -0.2813 -0.0622 0.0136 0.0463 31 FE2 1s 0.1189 0.2107 -0.3063 0.3847 -0.0724 0.0819 -1.1975 -0.2692 0.0585 0.2046 32 FE2 1s -0.1208 -0.1500 0.2282 -0.2767 0.0733 -0.0371 1.0199 0.2412 -0.0472 -0.1987 33 FE2 1s 0.0372 -0.1591 0.2253 -0.2305 -0.0660 -0.3637 0.2933 -0.0204 0.0501 0.2274 34 FE2 1s 0.7796 0.4565 -0.9757 0.2512 -0.4430 -0.4541 -0.9123 0.3123 1.8020 0.2725 35 FE2 1s 0.0552 0.0492 -0.0803 0.0126 -0.0255 -0.0766 -0.0161 0.0210 0.1615 0.0348 36 FE2 2px -0.0123 -0.0126 -0.0022 -0.0141 0.0119 -0.0158 -0.0064 -0.0702 0.0101 0.0038 37 FE2 2px -0.1368 -0.1381 -0.0107 -0.1366 0.1439 -0.1778 -0.0584 -0.8598 0.1171 0.0453 38 FE2 2px 0.1748 0.1764 0.0228 0.1525 -0.1869 0.2167 0.0595 1.1168 -0.1481 -0.0548 39 FE2 2px -0.2086 0.0099 -0.0288 0.0604 0.3253 -0.1188 0.0602 -0.8947 0.0926 -0.0017 40 FE2 2px -0.0408 0.0349 0.0108 0.0079 0.0559 -0.0103 0.0003 0.0191 -0.0050 -0.0039 41 FE2 2pz 0.0094 0.0162 -0.0243 0.0129 -0.0001 0.0221 -0.0464 -0.0009 0.0238 -0.0017 42 FE2 2pz 0.1045 0.1694 -0.2515 0.1475 -0.0089 0.2471 -0.5762 0.0055 0.2975 -0.0182 43 FE2 2pz -0.1344 -0.2056 0.3135 -0.1601 0.0173 -0.3133 0.7386 -0.0232 -0.4133 0.0252 44 FE2 2pz 0.4399 0.1849 -0.3496 -0.1400 -0.1353 -0.0268 -0.4339 0.2398 1.0304 0.1338 45 FE2 2pz 0.1644 0.1320 -0.2963 0.0443 -0.1245 -0.2526 -0.0723 0.0743 0.5399 0.1065 46 FE2 3d0 0.0899 0.0044 0.0144 -0.0107 0.0176 0.0339 0.0406 -0.0068 -0.0278 -0.0078 47 FE2 3d0 -0.1821 -0.0048 -0.0517 0.0262 -0.0656 -0.1452 -0.0966 0.0307 0.1432 0.0563 48 FE2 3d0 0.2264 0.0904 -0.1157 -0.1255 0.0142 0.0068 0.0937 0.0876 0.2078 -0.0719 49 FE2 3d1+ -0.0958 -0.0296 -0.0082 -0.0236 0.0162 -0.0358 -0.0209 -0.0911 0.0151 0.0072 50 FE2 3d1+ 0.2235 0.1203 0.0317 0.0851 -0.0232 0.0997 0.0557 0.2863 -0.0497 -0.0219 51 FE2 3d1+ -0.2070 0.0306 -0.0402 0.1091 0.1032 -0.0021 0.0630 0.0484 0.0386 -0.0418 52 FE2 3d2+ 0.1573 -0.0155 0.0149 -0.0354 0.0352 -0.0125 -0.0001 -0.1072 0.0136 0.0092 53 FE2 3d2+ -0.3879 0.0730 -0.0286 0.1051 -0.0776 0.0439 0.0133 0.3240 -0.0419 -0.0298 54 FE2 3d2+ 0.2495 -0.0530 -0.0060 -0.0047 0.0703 0.0197 -0.0212 -0.1565 -0.0197 -0.0007 55 FE2 4f0 -0.0043 -0.3881 0.7100 0.2241 -0.0709 -0.1286 -0.2141 0.0096 0.0946 0.0000 56 FE2 4f1+ -0.0227 -0.1921 0.1857 -0.4074 -0.1384 -0.2432 -0.3947 0.2407 0.1583 0.0720 57 FE2 4f2+ 0.0714 -0.0733 0.0894 -0.1974 -0.0221 -0.0927 -0.0435 -0.0230 -0.0642 -0.0174 58 FE2 4f3+ -0.0246 -0.0140 0.2022 0.7209 0.0231 0.1085 0.1430 -0.0520 0.1094 0.0528 59 H1 1s -0.0426 -0.0158 -0.0321 0.0169 -0.0301 0.0228 -0.0081 -0.0643 0.0190 0.0114 60 H1 1s -0.0789 -0.0583 -0.0791 -0.0366 0.0850 -0.1258 0.0116 0.0315 0.0781 0.0258 61 H23 1s 0.1049 0.0481 -0.0026 0.0182 0.0474 0.0309 -0.0352 0.0521 0.0281 0.0148 62 H23 1s -0.0498 0.1401 -0.1182 0.0819 -0.1017 -0.0253 0.1651 -0.0277 0.0212 0.0693 63 O1 1s 0.0313 -0.2610 -0.2067 0.0010 -0.0728 0.1808 -0.1738 -0.2634 0.0634 0.0343 64 O1 1s 0.0829 -0.3316 -0.2907 0.0150 -0.0732 0.1742 -0.1644 -0.2973 0.0805 0.0893 65 O1 2px -0.0397 -0.0632 -0.0791 0.0081 -0.0170 0.0597 -0.0777 -0.1068 0.0614 0.0190 66 O1 2px 0.1195 0.2399 0.2616 -0.0159 0.0301 -0.0567 0.1274 0.3128 -0.1794 -0.0959 67 O1 2px 0.1179 0.0545 0.1163 -0.0143 -0.0075 0.0422 0.0116 0.0469 -0.1170 -0.0082 68 O1 2pz 0.0399 0.0732 -0.0076 0.0169 -0.0294 -0.0818 -0.0773 -0.0032 0.0641 0.0148 69 O1 2pz -0.0808 -0.1679 -0.0447 0.0002 0.0738 0.1503 0.1360 -0.0192 -0.1049 -0.0102 70 O1 2pz 0.0980 0.0979 -0.0280 0.0542 0.0901 -0.0910 -0.1777 -0.2706 0.0289 0.0163 71 O1 3d0 0.1451 -0.1317 -0.0335 -0.0596 0.0501 0.0663 -0.1369 -0.0006 -0.0464 -0.0456 72 O1 3d1+ 0.1058 0.3332 0.0717 0.0662 0.1864 -0.3083 -0.2574 -0.2592 0.0239 0.0589 73 O1 3d2+ -0.0438 -0.1117 -0.1137 0.0210 -0.0875 0.1581 -0.1378 -0.2259 0.0951 -0.0039 74 O23 1s -0.4855 0.3259 -0.0199 0.1201 0.1435 0.3893 -0.3285 0.1790 0.0034 0.0437 75 O23 1s -0.7039 0.4515 -0.0806 0.2182 0.1345 0.4123 -0.2776 0.1894 0.0011 0.1960 76 O23 2px 0.1177 -0.1079 -0.0040 -0.0320 -0.0709 -0.0647 0.0849 -0.1362 -0.0372 0.0092 77 O23 2px -0.2435 0.3040 -0.0137 0.1072 0.1671 0.1032 -0.1136 0.3403 0.0977 0.0407 78 O23 2px 0.3705 0.0125 -0.0722 0.0046 0.0583 -0.0196 -0.0070 -0.0082 0.0982 0.0012 79 O23 2py -0.0142 -0.0864 0.0441 -0.0558 -0.0278 -0.1500 0.1099 -0.0038 -0.0532 -0.0290 80 O23 2py 0.0101 0.3429 -0.1311 0.2012 0.0342 0.2883 -0.1013 0.0706 0.1180 0.1803 81 O23 2py -0.2114 0.1917 -0.0977 0.0570 -0.0140 -0.0233 0.0403 0.0219 0.1284 0.0259 82 O23 2pz 0.0479 0.0339 -0.1311 0.1457 -0.0433 -0.1293 -0.1035 0.0320 0.1347 -0.0045 83 O23 2pz -0.0767 -0.0227 0.2378 -0.3445 0.0209 0.2076 0.1270 -0.0364 -0.2504 0.1202 84 O23 2pz 0.1147 -0.0346 -0.2399 0.1969 -0.3184 -0.0925 -0.2561 0.2983 0.2261 0.0035 85 O23 3d2- -0.3645 0.1926 0.0225 0.0181 0.1747 0.1924 -0.3048 0.1968 0.1436 -0.0735 86 O23 3d1- -0.2643 -0.0203 0.2705 -0.3503 0.2300 0.2554 0.3201 -0.0726 0.0464 -0.0462 87 O23 3d0 -0.5059 0.1118 0.0156 -0.0205 -0.0210 0.1898 -0.2069 -0.0099 -0.1317 -0.0996 88 O23 3d1+ 0.0255 0.1861 0.2888 -0.2401 0.4008 0.0789 0.2016 -0.2774 0.0810 -0.0683 89 O23 3d2+ -0.6728 -0.0557 0.0228 -0.0318 -0.0495 -0.1762 0.1118 0.0105 -0.1020 -0.0221 90 N12 1s 0.0038 0.0198 0.0209 -0.0034 0.0224 -0.0038 -0.0045 0.0061 -0.0130 -0.0091 91 N12 2px -0.0156 -0.0511 -0.0386 0.0073 -0.0644 0.0006 0.0141 -0.0051 0.0599 0.0060 92 N12 2px -0.0149 0.0506 -0.0042 -0.0114 -0.0253 -0.0825 0.0551 0.0543 0.1786 -0.0199 93 N12 2py 0.0302 -0.0815 -0.0623 0.0134 -0.0836 -0.0044 0.0251 -0.0069 0.1087 0.0055 94 N12 2py 0.1473 -0.0187 -0.0651 -0.0123 -0.0874 -0.1656 0.1302 0.0634 0.3949 -0.0260 95 N12 2pz 0.0036 -0.0644 -0.0608 0.0013 -0.0651 -0.0139 0.0425 -0.0023 0.1215 0.0087 96 N12 2pz 0.0632 0.0508 -0.0434 0.0001 -0.0272 -0.1004 0.1050 0.0566 0.3503 0.0133 97 N3 1s -0.0035 -0.0234 -0.0071 0.0033 -0.0119 0.0076 -0.0017 -0.0087 -0.0152 -0.0025 98 N3 2px 0.0007 -0.0373 -0.0175 -0.0010 -0.0359 0.0115 0.0066 -0.0092 -0.0177 0.0048 99 N3 2px -0.0106 0.0035 0.0131 -0.0027 -0.0369 0.0764 -0.0206 -0.0007 -0.1282 0.0193 100 N3 2pz 0.0210 0.1234 0.0537 -0.0117 0.0884 -0.0504 0.0164 0.0372 0.1021 -0.0117 101 N3 2pz 0.0326 -0.0124 -0.0228 0.0153 0.0549 -0.0642 0.0460 -0.0028 0.1681 -0.0222 102 N45 1s -0.0307 -0.0049 0.0017 -0.0023 -0.0030 -0.0098 0.0135 0.0131 -0.0003 -0.0016 103 N45 2px 0.0188 -0.0079 0.0020 -0.0072 0.0160 -0.0003 -0.0198 -0.0831 0.0004 0.0075 104 N45 2px -0.2205 -0.0106 0.0583 -0.0211 0.0279 -0.0867 0.1211 -0.0093 -0.0866 -0.0118 105 N45 2py 0.1079 -0.0088 0.0084 -0.0155 0.0254 0.0111 -0.0260 -0.0968 -0.0084 0.0115 106 N45 2py -0.0870 -0.1018 0.0741 -0.0663 0.0367 -0.1268 0.2009 -0.2567 -0.1714 -0.0019 107 N45 2pz -0.0413 0.0111 -0.0025 0.0081 -0.0134 0.0113 0.0193 0.0780 0.0152 -0.0101 108 N45 2pz 0.3204 0.0992 -0.0795 -0.0022 -0.0329 0.1502 -0.1242 0.1878 0.1101 -0.0593 109 N6 1s 0.0003 -0.0029 0.0015 -0.0073 -0.0012 -0.0081 0.0051 -0.0119 0.0024 0.0021 110 N6 2px 0.0021 -0.0176 -0.0056 -0.0238 0.0163 -0.0362 0.0111 -0.1047 0.0240 0.0059 111 N6 2px 0.0213 0.0127 -0.0498 0.0130 0.0342 0.0411 -0.1189 -0.1644 0.1138 0.0085 112 N6 2pz -0.0009 -0.0159 -0.0035 -0.0226 0.0076 -0.0202 -0.0013 -0.0627 0.0221 0.0056 113 N6 2pz 0.0056 0.0180 -0.0512 -0.0051 0.0428 0.0200 -0.0609 -0.0950 0.1001 -0.0302 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0478 -0.0643 0.1298 0.0003 0.0065 0.0448 0.0167 -0.0343 0.1368 -0.0191 2 FE1 1s 0.2122 -0.2869 0.5827 -0.0023 0.0400 0.2498 0.0747 -0.1858 0.7490 -0.0988 3 FE1 1s -0.2082 0.2847 -0.5892 0.0202 -0.0895 -0.4203 -0.0033 0.2670 -1.1013 0.1017 4 FE1 1s 0.0951 -0.1938 0.5986 -0.1160 0.1879 1.0075 -0.8503 -0.1584 1.8195 -0.2634 5 FE1 1s -0.0658 0.3184 1.9069 0.3183 1.3303 1.8900 -1.0951 -1.2800 2.4795 0.2825 6 FE1 1s 0.0108 0.0201 0.1608 0.0143 -0.0389 -0.0251 -0.0252 -0.0037 0.0240 -0.0713 7 FE1 2px 0.0201 0.0027 -0.0007 0.0017 -0.0098 0.0069 -0.0004 -0.0065 -0.0017 0.0023 8 FE1 2px 0.2415 0.0310 -0.0085 0.0131 -0.1281 0.1242 -0.0169 -0.1183 -0.0119 0.1026 9 FE1 2px -0.3406 -0.0449 0.0125 -0.0306 0.2613 -0.2512 0.0294 0.2170 0.0164 -0.1847 10 FE1 2px 0.4866 0.0110 0.0043 0.2047 -1.3867 1.2095 0.0405 -0.2301 0.1582 0.4757 11 FE1 2px -0.0163 0.0022 0.0070 0.0264 0.1321 0.2135 0.0308 -0.1833 -0.0474 0.2131 12 FE1 2pz -0.0013 -0.0070 -0.0019 -0.0029 -0.0011 -0.0015 -0.0020 0.0026 -0.0055 0.0001 13 FE1 2pz -0.0144 -0.0893 -0.0227 -0.0402 -0.0119 -0.0263 -0.0312 0.0512 -0.0961 -0.0106 14 FE1 2pz 0.0215 0.1284 0.0472 0.0567 0.0358 0.0847 0.0418 -0.1126 0.2533 0.0196 15 FE1 2pz -0.0248 -0.2814 -0.6089 -0.1119 -0.4044 -1.1380 0.7289 0.5572 -2.2005 0.1797 16 FE1 2pz -0.0125 -0.0617 -0.6647 -0.0949 -0.1277 -0.2326 0.1046 0.2743 -0.5071 0.1845 17 FE1 3d0 0.0017 -0.0182 -0.0237 -0.0132 -0.0517 -0.0806 0.0635 0.0245 -0.1024 -0.0218 18 FE1 3d0 -0.0073 0.0700 0.1450 0.0519 0.1997 0.3678 -0.2950 -0.1190 0.5103 0.0348 19 FE1 3d0 0.0662 0.0636 -0.0139 -0.0442 -0.4494 -0.5036 0.3792 0.0840 -0.2949 -0.2086 20 FE1 3d1+ 0.0266 -0.0057 -0.0033 0.0064 -0.2021 0.0451 -0.0204 -0.0005 0.0354 0.0529 21 FE1 3d1+ -0.0792 0.0254 0.0086 -0.0230 0.8192 -0.2163 0.0787 -0.1126 -0.2219 -0.1940 22 FE1 3d1+ -0.0434 -0.0458 0.0149 -0.0875 -0.2582 -0.3716 -0.1161 0.0458 0.0990 0.1652 23 FE1 3d2+ 0.0357 0.0091 0.0069 -0.0171 0.1556 0.0036 0.0183 0.0104 -0.0176 0.0316 24 FE1 3d2+ -0.0856 -0.0288 -0.0230 0.0530 -0.6258 0.0079 -0.0756 0.0162 0.1180 -0.1227 25 FE1 3d2+ 0.0731 -0.0222 0.0668 0.0347 0.8106 0.8319 0.2559 -0.1802 -0.2710 0.6869 26 FE1 4f0 0.0017 -0.0461 -0.0959 -0.0332 0.0204 0.0272 -0.0231 0.0047 -0.0007 0.0405 27 FE1 4f1+ 0.0943 -0.0063 -0.0054 -0.0014 -0.0869 0.0297 0.0044 0.0580 0.0353 -0.0193 28 FE1 4f2+ 0.8772 0.1251 0.0083 -0.0395 0.1396 -0.0637 -0.0070 -0.0228 -0.0231 -0.0363 29 FE1 4f3+ -0.2207 -0.1139 -0.0542 -0.0172 0.0336 0.0442 -0.0112 -0.0238 0.0737 0.0130 30 FE2 1s 0.0161 -0.1304 0.3862 -0.0423 -0.0293 -0.0754 0.0806 0.0293 -0.1352 0.0916 31 FE2 1s 0.0712 -0.5806 1.7133 -0.2031 -0.1431 -0.3933 0.4113 0.1650 -0.7437 0.5056 32 FE2 1s -0.0671 0.5752 -1.6571 0.2515 0.1740 0.5093 -0.4478 -0.2742 1.1084 -0.7314 33 FE2 1s -0.0187 -0.3742 1.0296 -0.3108 -0.1056 -0.5867 0.0945 0.7515 -2.2025 1.4266 34 FE2 1s 0.0526 -0.1892 -2.5081 -0.2820 -1.1592 -1.7057 0.8427 1.0888 -2.3449 -0.2207 35 FE2 1s -0.0075 -0.0318 -0.0758 -0.0048 0.0001 -0.0317 0.1068 0.0080 -0.0275 -0.0145 36 FE2 2px 0.0101 0.0149 -0.0047 0.0064 0.0083 -0.0080 -0.0022 0.0000 0.0009 -0.0007 37 FE2 2px 0.1337 0.1642 -0.0656 0.0352 0.1006 -0.1682 -0.0600 -0.0258 0.0449 0.0093 38 FE2 2px -0.1695 -0.2093 0.0877 0.0093 -0.1706 0.3503 0.1219 0.0142 -0.1160 -0.0111 39 FE2 2px 0.0039 0.1348 -0.1036 -0.4773 0.2781 -1.7290 -0.4566 0.9401 0.9430 -0.1225 40 FE2 2px -0.0281 -0.0094 0.0014 0.0033 0.0079 -0.1843 -0.0202 -0.0861 -0.0144 -0.0893 41 FE2 2pz 0.0027 -0.0043 -0.0412 0.0079 -0.0009 -0.0039 0.0039 0.0008 -0.0042 0.0030 42 FE2 2pz 0.0235 -0.0332 -0.5159 0.0590 -0.0120 -0.0603 0.0879 0.0027 -0.0661 0.0441 43 FE2 2pz -0.0290 0.0463 0.7373 -0.0416 0.0345 0.1308 -0.1597 -0.0301 0.2016 -0.1202 44 FE2 2pz -0.0222 -0.1471 -1.7008 -0.2978 -0.2400 -0.7640 0.0434 0.7502 -2.3242 0.9650 45 FE2 2pz 0.0123 -0.0967 -0.3396 -0.0335 -0.3098 -0.4558 0.3884 0.1982 -0.4894 -0.2489 46 FE2 3d0 0.0005 0.0250 0.0578 0.0158 0.0072 0.0184 0.0219 -0.0412 0.1114 -0.0311 47 FE2 3d0 -0.0066 -0.0887 -0.2004 -0.0725 -0.0537 -0.1367 -0.1091 0.2161 -0.5548 0.1415 48 FE2 3d0 -0.0014 0.0327 -0.2726 0.0259 0.1180 0.1365 0.4357 -0.3910 0.4146 0.1815 49 FE2 3d1+ 0.0248 0.0002 -0.0168 0.0395 -0.0076 0.2231 0.0994 -0.0603 -0.1382 -0.0725 50 FE2 3d1+ -0.0833 -0.0150 0.0391 -0.1493 -0.0233 -0.8057 -0.3401 0.3944 0.5642 0.2376 51 FE2 3d1+ -0.0970 -0.0878 0.0125 -0.1354 0.2099 -0.0194 0.1567 0.2803 0.0815 -0.6519 52 FE2 3d2+ 0.0286 0.0466 -0.0002 0.0009 -0.0327 0.1175 0.0555 0.0085 -0.0621 0.0236 53 FE2 3d2+ -0.0913 -0.1389 0.0064 -0.0170 0.0799 -0.4369 -0.1963 0.0477 0.2860 -0.1174 54 FE2 3d2+ -0.0333 0.1180 -0.0270 -0.1442 0.2008 -0.1063 0.1316 0.4890 -0.1266 0.6193 55 FE2 4f0 0.0299 -0.2982 -0.1307 -0.2975 -0.0275 -0.0044 0.0424 -0.0263 0.0037 -0.0353 56 FE2 4f1+ -0.1491 0.5702 0.1305 0.2151 0.0062 -0.0473 -0.0105 0.0890 0.0611 -0.0253 57 FE2 4f2+ 0.1116 -0.5281 -0.0722 0.7603 0.0552 -0.1019 -0.0255 0.1079 0.0615 0.0436 58 FE2 4f3+ -0.0237 0.3860 0.0546 0.4595 0.0069 -0.0303 -0.0123 0.0352 -0.0619 0.0437 59 H1 1s 0.0208 0.0063 0.0043 0.0002 0.0386 -0.3487 0.3104 -0.8846 0.0062 -0.0245 60 H1 1s -0.0661 0.0448 0.0495 0.1533 -0.1346 -0.4390 0.0590 -0.7141 -0.0656 0.4054 61 H23 1s -0.0210 0.0013 0.0200 0.0253 -0.0932 -0.1135 1.3089 0.4543 0.4966 0.4487 62 H23 1s 0.0489 0.0082 0.0647 -0.0137 0.0758 0.0181 0.8458 0.4433 0.0729 -1.1199 63 O1 1s 0.0671 0.0674 0.0114 0.1315 0.3886 0.3495 0.2002 0.0173 -0.4862 -0.5850 64 O1 1s 0.0079 0.0854 0.0314 0.2711 0.5793 0.5392 0.3623 0.0263 -0.8905 -1.1950 65 O1 2px 0.0251 0.0179 0.0198 0.0578 0.0124 -0.1304 0.1102 -0.3518 -0.0828 0.0227 66 O1 2px -0.0211 -0.0887 -0.0699 -0.2308 -0.2868 0.3886 -0.5764 1.4189 0.4592 0.0749 67 O1 2px -0.0172 -0.0287 -0.1148 -0.0235 -0.3989 -0.1055 -0.0552 0.3921 0.0834 -0.3463 68 O1 2pz 0.0280 -0.0084 -0.0473 0.0632 -0.0993 0.2688 0.0591 -0.1778 0.0741 -0.0323 69 O1 2pz -0.1385 -0.0041 0.0784 -0.2493 0.4729 -1.1497 -0.1777 0.6315 -0.3314 0.1046 70 O1 2pz 0.0056 0.0770 -0.3068 -0.1106 -0.1847 -1.1182 0.0921 0.4000 -0.3462 -0.2715 71 O1 3d0 0.0007 0.0385 -0.0670 0.0114 0.0711 -0.0862 0.1145 -0.3610 -0.0511 -0.0389 72 O1 3d1+ -0.0041 -0.0149 -0.0045 0.0367 -0.3595 0.4108 0.0441 -0.1091 0.0649 -0.0455 73 O1 3d2+ 0.0994 -0.0050 0.0445 -0.0279 0.1532 0.3245 -0.0993 0.4846 -0.0791 -0.1405 74 O23 1s -0.0251 -0.0261 0.0249 0.0743 -0.6129 -0.4176 -0.5746 0.0976 0.3750 -0.1177 75 O23 1s 0.0036 0.0464 0.0498 0.1185 -0.9662 -0.7140 -0.9634 0.1939 0.6882 -0.1462 76 O23 2px 0.0804 0.0431 -0.0249 -0.0403 -0.0908 -0.0299 -0.2760 -0.0279 0.0236 -0.1754 77 O23 2px -0.1947 -0.0734 0.0845 0.1226 0.1211 -0.0558 0.9769 0.1707 0.0863 0.3786 78 O23 2px -0.0468 -0.0270 0.1301 0.0550 0.2621 0.2415 0.2121 0.4169 -0.1735 -0.2881 79 O23 2py -0.0299 0.0049 -0.0409 -0.0027 0.1309 0.1203 -0.3179 -0.2363 -0.2069 0.3592 80 O23 2py 0.0655 0.0163 0.1243 0.0440 -0.6388 -0.5762 1.2724 0.9034 0.9304 -1.1059 81 O23 2py 0.0103 -0.0720 0.1600 0.0616 -0.4895 -0.2837 -0.0178 -0.0077 0.3992 -0.5979 82 O23 2pz -0.0337 -0.0558 -0.1038 -0.0533 0.1800 -0.0929 0.0224 0.0098 0.3865 -0.0153 83 O23 2pz 0.1352 0.0641 0.1632 0.1528 -0.7766 0.3920 0.1064 -0.0073 -1.5847 0.2192 84 O23 2pz 0.0763 -0.0638 -0.4438 0.0053 -0.7065 -0.1235 0.6461 0.2742 -0.8815 0.1875 85 O23 3d2- -0.1529 -0.1506 0.1146 0.0936 -0.0445 -0.0300 -0.6890 -0.2553 -0.2060 -0.1617 86 O23 3d1- 0.0815 0.1134 -0.0651 0.1114 -0.4836 0.2367 0.1559 0.0031 -0.3969 0.1551 87 O23 3d0 0.0270 -0.0270 -0.1714 -0.0518 -0.0604 -0.0225 0.4001 0.1873 0.2310 0.2136 88 O23 3d1+ -0.1158 0.1232 -0.0234 -0.0354 -0.0065 -0.0417 0.0625 0.0375 -0.1711 0.0423 89 O23 3d2+ -0.1463 -0.0590 -0.0762 0.1048 0.1485 0.0793 0.4560 0.0703 -0.0544 -0.0189 90 N12 1s -0.0080 0.0000 0.0085 0.0006 0.0236 0.0191 -0.0090 -0.0010 -0.0001 0.0102 91 N12 2px 0.0344 -0.0091 -0.0017 -0.0004 -0.0442 0.1916 -0.0371 -0.0592 0.1249 0.2495 92 N12 2px -0.0155 -0.0421 -0.0142 -0.0200 -0.0609 -0.1614 0.0444 0.1003 -0.1006 -0.1595 93 N12 2py 0.0355 -0.0160 -0.0028 -0.0110 -0.0385 0.0154 -0.0912 -0.0242 0.1931 -0.0984 94 N12 2py 0.0810 -0.0889 0.0081 -0.0405 -0.0642 0.0482 0.1218 0.0637 -0.2282 0.1134 95 N12 2pz 0.0255 -0.0144 -0.0008 -0.0063 -0.0528 -0.1686 0.1014 -0.0005 -0.2452 -0.0109 96 N12 2pz 0.0369 -0.0517 0.0621 0.0240 -0.0202 0.1132 -0.0128 0.0361 -0.0247 -0.1055 97 N3 1s 0.0080 0.0032 0.0022 -0.0028 -0.0064 0.0092 -0.0205 -0.0105 0.0156 0.0115 98 N3 2px 0.0263 0.0080 -0.0004 0.0024 -0.1367 -0.1011 0.0236 0.0914 -0.0346 -0.2033 99 N3 2px 0.0242 0.0277 0.0243 0.0450 0.0635 0.1560 0.0245 0.0031 0.0928 -0.0821 100 N3 2pz -0.0461 -0.0302 0.0042 -0.0012 0.0812 0.0015 0.0594 0.0633 -0.0266 -0.0733 101 N3 2pz -0.0236 -0.0331 0.0425 -0.0156 0.0745 -0.0459 -0.1146 -0.0247 0.1125 -0.0277 102 N45 1s -0.0036 -0.0097 0.0198 -0.0069 0.0133 0.0060 0.0062 0.0085 -0.0123 0.0144 103 N45 2px 0.0132 0.0160 0.0114 -0.0210 -0.0083 -0.1509 -0.0694 0.1721 0.0196 0.2278 104 N45 2px -0.0076 -0.0603 0.3357 0.0162 -0.0030 0.1444 0.0947 -0.0524 0.1226 -0.2050 105 N45 2py 0.0221 0.0183 0.0334 0.0035 -0.0182 -0.0050 -0.0485 -0.0413 -0.1181 -0.0929 106 N45 2py 0.0414 0.0032 0.5489 -0.0464 0.1035 0.0362 0.1185 0.0353 0.2602 0.2415 107 N45 2pz -0.0176 -0.0164 -0.0535 -0.0162 0.0069 -0.0492 -0.0559 0.1597 -0.1243 0.0380 108 N45 2pz -0.0089 0.0717 -0.5567 0.0531 -0.1000 0.0276 0.0871 -0.1653 0.1508 0.1524 109 N6 1s 0.0051 -0.0012 0.0087 0.0067 -0.0141 -0.0045 -0.0078 -0.0048 -0.0024 -0.0078 110 N6 2px 0.0263 0.0200 -0.0255 0.0249 -0.0105 -0.0250 -0.0009 -0.0431 0.1124 -0.1175 111 N6 2px 0.0178 0.0666 -0.3749 -0.0843 -0.0084 -0.0828 -0.0088 0.2316 -0.1047 -0.0073 112 N6 2pz 0.0186 0.0142 -0.0298 0.0197 -0.0090 0.0011 -0.0430 -0.0469 -0.1471 0.1389 113 N6 2pz 0.0074 0.0590 -0.2864 -0.0608 0.1262 0.0028 0.0794 0.0112 0.0749 0.0227 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0391 -0.0522 0.0403 0.1703 -0.0037 -0.0400 -0.0143 0.0608 -0.1435 -0.1004 2 FE1 1s 0.2166 -0.2941 0.2283 0.9484 -0.0155 -0.2405 -0.0837 0.3678 -0.8848 -0.6308 3 FE1 1s -0.3131 0.4548 -0.3575 -1.2851 0.0022 0.4172 0.1138 -0.5733 1.3627 1.0616 4 FE1 1s 0.8704 -1.0766 0.8605 3.3014 0.1133 -1.3055 -0.5249 1.6346 -4.6633 -1.7939 5 FE1 1s -0.6843 0.0792 -0.2655 2.2569 -2.3876 -0.4045 1.3041 -1.1161 0.5692 3.9052 6 FE1 1s -0.0705 0.0539 -0.0322 0.5020 -0.1741 -0.1708 0.0488 0.0420 -0.0475 -0.1278 7 FE1 2px -0.0004 -0.0015 -0.0009 0.0004 0.0018 0.0002 -0.0031 -0.0005 -0.0003 -0.0002 8 FE1 2px -0.0193 0.0017 0.0138 -0.0084 -0.0248 0.0292 -0.0446 0.0239 0.0296 0.0059 9 FE1 2px -0.0028 -0.0250 -0.0050 0.0186 0.0404 -0.0577 0.0876 -0.0264 -0.0587 -0.0150 10 FE1 2px 0.7795 0.5948 -0.4428 -0.0532 0.2217 0.2230 0.1807 -0.2279 0.2277 -0.0746 11 FE1 2px -0.1649 -0.0342 0.1218 -0.0464 -0.1159 0.1044 0.1827 0.0844 0.0681 0.0447 12 FE1 2pz -0.0001 0.0009 -0.0006 -0.0031 0.0001 0.0013 0.0005 0.0001 -0.0035 -0.0011 13 FE1 2pz 0.0052 0.0096 -0.0054 -0.1180 0.0568 -0.0216 -0.0134 -0.0264 0.0390 0.0976 14 FE1 2pz 0.0002 -0.0457 0.0325 0.2620 -0.1034 -0.0075 0.0264 0.0769 -0.1212 -0.2729 15 FE1 2pz 0.0774 0.5004 -0.4701 -2.0076 0.3045 1.0821 -0.0212 -0.7071 1.4483 2.1799 16 FE1 2pz 0.4859 -0.2689 0.1978 -0.8095 0.5808 0.4964 -0.3016 0.2403 -0.2570 -0.3949 17 FE1 3d0 -0.0248 0.0409 -0.0324 -0.0139 0.0036 0.0148 -0.0078 0.0037 -0.0026 -0.0032 18 FE1 3d0 0.0439 -0.1358 0.1224 0.1476 -0.0139 -0.0985 0.0238 -0.0031 -0.0089 -0.0509 19 FE1 3d0 -0.3287 0.1571 -0.0991 0.7902 -0.2020 -0.6802 0.0349 0.3503 -0.2887 -1.4649 20 FE1 3d1+ 0.0489 0.0626 -0.0444 -0.0204 -0.0705 -0.0052 0.0425 -0.0337 -0.0226 0.0031 21 FE1 3d1+ -0.3225 -0.3493 0.2103 0.0944 0.2641 0.0135 -0.3073 0.1675 0.1025 -0.0228 22 FE1 3d1+ -0.3493 0.0339 -0.2033 -0.1724 -1.0454 -0.2410 0.2768 0.4155 -0.2144 0.2624 23 FE1 3d2+ -0.0005 0.0239 -0.0596 0.0025 -0.0215 -0.0173 -0.0524 0.0050 0.0003 -0.0074 24 FE1 3d2+ 0.0887 -0.0163 0.2057 -0.0181 0.1076 0.0712 0.2767 -0.0464 -0.0125 0.0192 25 FE1 3d2+ 0.1662 0.4300 -0.8125 -0.0311 -0.6218 -0.1345 -0.4490 0.0454 0.0264 0.2586 26 FE1 4f0 0.0589 -0.0500 0.0310 -0.0434 0.0139 0.0186 -0.0050 0.0189 -0.0524 -0.0241 27 FE1 4f1+ 0.0645 0.0415 0.0040 -0.0044 0.0214 0.0084 0.0125 -0.0159 0.0073 0.0002 28 FE1 4f2+ -0.0696 -0.0783 0.0350 -0.0013 -0.0176 -0.0008 -0.0061 0.0037 -0.0028 -0.0090 29 FE1 4f3+ 0.0148 -0.0296 0.0229 0.0045 0.0022 -0.0143 0.0041 0.0138 -0.0154 -0.0580 30 FE2 1s 0.1090 -0.0609 0.0275 -0.1632 0.0340 0.0815 -0.0128 0.0206 -0.1198 0.0487 31 FE2 1s 0.6055 -0.3435 0.1569 -0.9216 0.1931 0.4541 -0.0749 0.1256 -0.7469 0.3091 32 FE2 1s -0.8966 0.5290 -0.2392 1.3183 -0.2691 -0.5626 0.1013 -0.1942 1.1252 -0.5028 33 FE2 1s 1.9629 -1.1840 0.6543 -3.1073 1.0470 1.1851 -0.5016 0.7529 -3.8999 1.5102 34 FE2 1s 0.0902 0.2507 -0.0153 -2.6038 1.8005 0.0796 -0.7200 0.2975 2.6173 -4.1703 35 FE2 1s 0.0106 0.0087 -0.0050 -0.4757 0.2128 0.1689 -0.0880 -0.0615 0.0717 0.1676 36 FE2 2px -0.0016 -0.0011 0.0027 -0.0004 -0.0032 -0.0003 -0.0032 -0.0018 0.0001 -0.0027 37 FE2 2px -0.0003 0.0216 -0.0026 -0.0031 -0.0159 -0.0146 -0.0341 0.0798 -0.0127 0.0576 38 FE2 2px -0.0013 -0.0519 -0.0108 0.0155 0.0511 0.0288 0.0708 -0.1468 0.0289 -0.1171 39 FE2 2px 0.1255 0.5426 0.4063 -0.1646 -0.4307 -0.1528 0.1884 0.4762 -0.2283 0.4058 40 FE2 2px 0.0112 0.0346 -0.1182 0.0511 0.2111 -0.0557 0.1629 0.3784 -0.0223 0.1977 41 FE2 2pz 0.0028 -0.0014 0.0010 -0.0025 0.0001 -0.0011 0.0001 -0.0007 0.0020 -0.0002 42 FE2 2pz 0.0482 -0.0170 0.0021 -0.1056 0.0163 0.0921 -0.0027 0.0044 -0.0130 0.0289 43 FE2 2pz -0.1429 0.0683 -0.0166 0.2662 -0.0407 -0.1647 0.0051 -0.0133 0.0543 -0.0837 44 FE2 2pz 1.3148 -0.6738 0.2004 -2.3422 0.5505 0.5282 -0.1343 0.0575 -0.6631 1.4662 45 FE2 2pz -0.2164 0.2409 -0.1442 -1.1125 0.6212 -0.0357 -0.2336 -0.1013 0.7784 -0.4724 46 FE2 3d0 -0.0624 0.0377 -0.0129 0.0113 0.0164 0.0121 0.0013 0.0032 -0.0137 -0.0199 47 FE2 3d0 0.2568 -0.1324 0.0357 -0.1173 -0.0392 -0.0294 -0.0125 -0.0427 0.0640 0.2030 48 FE2 3d0 -0.1796 0.0989 -0.0539 -1.6048 0.4281 0.3869 0.1304 0.1301 -0.0619 0.2176 49 FE2 3d1+ -0.0427 -0.0422 0.0439 -0.0100 -0.0612 -0.0137 -0.0562 0.0490 0.0031 0.0242 50 FE2 3d1+ 0.2133 0.2453 -0.0929 0.0215 0.1957 0.0476 0.3122 -0.2047 -0.0214 -0.1153 51 FE2 3d1+ 0.0021 0.0625 0.0882 -0.3934 -1.3580 -0.2321 -0.4806 0.1998 -0.2946 0.6232 52 FE2 3d2+ -0.0619 0.0046 0.0992 0.0221 0.0230 -0.0010 -0.0537 -0.0122 0.0059 -0.0049 53 FE2 3d2+ 0.2658 0.0370 -0.3513 -0.1048 -0.1306 0.0015 0.2542 0.0179 -0.0407 0.0290 54 FE2 3d2+ -0.6677 0.1795 1.0872 0.3057 0.5492 0.0156 -0.4641 0.2210 0.1653 -0.2634 55 FE2 4f0 -0.0584 0.0422 -0.0338 -0.0428 0.0204 0.0143 0.0009 -0.0163 0.0466 0.0079 56 FE2 4f1+ 0.0449 0.0447 0.0121 -0.0199 -0.0450 -0.0045 0.0135 0.0046 -0.0063 0.0058 57 FE2 4f2+ 0.0182 0.0609 0.0559 -0.0058 -0.0333 -0.0038 0.0003 0.0063 -0.0083 0.0111 58 FE2 4f3+ 0.0568 -0.0319 0.0199 -0.0158 -0.0113 -0.0049 0.0047 0.0027 -0.0043 0.0106 59 H1 1s 0.4952 0.2470 0.5322 0.0093 -0.1781 -0.3203 -0.2445 -0.1290 0.1955 0.1138 60 H1 1s -1.2718 -0.7156 -0.9996 0.5026 -0.1982 1.3121 -0.4703 0.0828 0.8343 0.1596 61 H23 1s 0.1140 -0.7242 -0.2884 0.1469 0.0277 -0.5363 0.3224 -0.1533 0.3405 0.2630 62 H23 1s 0.2241 1.9907 0.1912 0.6797 -0.6436 2.3273 0.6246 -0.7939 1.4047 -0.2247 63 O1 1s -0.5526 0.1152 0.0374 -0.0430 0.3412 -0.3423 0.3194 0.0775 0.0954 -0.0001 64 O1 1s -0.9543 0.2711 0.1050 -0.0430 0.6877 -0.6980 0.8190 0.0619 0.2382 0.0166 65 O1 2px -0.3044 -0.1623 -0.1410 0.1455 -0.0611 0.2422 -0.2135 0.0070 0.1699 0.0772 66 O1 2px 1.1416 0.3695 0.3354 -0.5630 0.2325 -0.7551 0.8193 0.0578 -0.9951 -0.4174 67 O1 2px 0.5401 -0.2752 0.1785 -0.1174 0.2274 -0.1064 0.1314 0.1178 -1.4910 -0.3059 68 O1 2pz 0.0804 0.0473 -0.1327 -0.0677 0.1815 0.0226 0.0209 0.0013 0.0024 -0.1479 69 O1 2pz -0.2098 -0.1531 0.3689 -0.0379 -0.5050 -0.0105 -0.0705 0.0081 -0.0007 0.6570 70 O1 2pz 0.1282 0.1351 0.2113 -0.1876 1.5471 -0.0474 0.0005 0.3469 0.1154 -1.7963 71 O1 3d0 0.0721 -0.0816 0.1114 0.0015 -0.0646 -0.0548 -0.0963 -0.0741 0.0963 -0.0233 72 O1 3d1+ -0.0799 0.0015 0.0849 0.2270 -0.1095 -0.0700 -0.0078 0.0040 -0.0179 -0.0873 73 O1 3d2+ -0.2418 -0.0440 -0.1582 -0.0334 0.0516 0.0285 0.0339 -0.0212 0.0690 -0.0020 74 O23 1s -0.5640 0.7440 -0.4637 -0.3393 0.0673 -0.5573 -0.4114 -0.1076 0.1530 0.4632 75 O23 1s -1.1236 1.3657 -0.9168 -0.5755 0.0644 -1.1244 -1.0073 -0.2597 0.4454 1.2109 76 O23 2px 0.1291 -0.4130 -0.0539 -0.1905 -0.0751 -0.2128 -0.2652 -0.2685 -0.1871 -0.1038 77 O23 2px -0.4857 1.2209 -0.0669 0.6293 0.1151 0.7111 0.8642 0.5449 1.0016 0.4710 78 O23 2px -0.2934 -0.1387 -0.2395 0.1108 -0.4660 -0.0419 -0.6030 -1.9169 1.2210 -0.5628 79 O23 2py -0.1391 -0.3275 0.1015 -0.1389 0.1749 -0.4003 -0.0951 0.3759 -0.1908 -0.0439 80 O23 2py 0.2934 1.3363 -0.5733 0.5417 -0.6297 1.3086 0.5271 -1.4803 1.2970 0.4910 81 O23 2py -0.1552 0.5508 -0.2189 -0.0143 -0.2821 0.1956 1.0508 -0.2636 2.4307 0.3136 82 O23 2pz -0.2447 -0.0037 0.1903 -0.2207 -0.0045 0.0432 -0.0465 0.0595 -0.0094 -0.3887 83 O23 2pz 0.8224 0.0178 -0.5728 0.1740 0.0731 0.0629 0.1445 -0.3192 0.1004 1.5416 84 O23 2pz -0.3515 0.0742 -0.0054 -1.2750 -0.3376 0.0136 -0.5861 0.3164 0.3520 -3.7930 85 O23 3d2- -0.2198 0.2117 -0.0131 -0.0659 0.0285 0.0421 -0.0007 -0.0227 0.1379 -0.0497 86 O23 3d1- 0.0391 -0.0218 0.1134 -0.4134 0.0791 0.1753 -0.0194 -0.0704 0.0705 0.0934 87 O23 3d0 0.1246 -0.0897 -0.0371 0.0199 -0.0516 -0.0834 0.1667 -0.0152 0.2089 -0.0194 88 O23 3d1+ 0.0470 0.0003 -0.0443 -0.2752 -0.0825 0.0690 -0.0116 -0.0199 0.0071 0.1096 89 O23 3d2+ -0.0004 -0.3507 0.0033 0.0733 0.0428 -0.0289 0.0488 -0.0084 -0.0707 -0.0533 90 N12 1s -0.0116 -0.0022 -0.0016 0.0180 -0.0172 -0.0023 0.0087 -0.0063 0.0363 0.0108 91 N12 2px 0.2484 0.1472 -0.2479 -0.0162 -0.0153 0.0310 -0.4471 -0.0501 0.0604 0.0365 92 N12 2px 0.1396 -0.0867 0.0177 0.1729 0.3278 0.0011 -0.5154 -0.1024 -0.0519 -0.3272 93 N12 2py 0.0392 -0.3025 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No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.0153 -0.0334 0.0187 0.0388 -0.0076 -0.0107 0.0477 0.0269 0.0082 0.0051 2 FE1 1s 0.0958 -0.2113 0.1176 0.2474 -0.0529 -0.0744 0.3496 0.2412 0.0474 -0.0594 3 FE1 1s -0.1785 0.4079 -0.2329 -0.4475 0.0700 0.1263 -0.5626 -0.3679 -0.1506 0.0855 4 FE1 1s -0.0188 0.2373 -0.2519 0.0294 0.1468 0.3503 0.5031 1.6338 1.2487 0.4208 5 FE1 1s -0.7134 -1.0756 0.8181 1.6158 2.4391 -1.6799 -5.9122 -15.9272 1.3519 0.3044 6 FE1 1s 0.0012 -0.0305 -0.0368 -0.0027 0.1402 -0.0902 -0.1153 -0.7183 0.8376 -0.4524 7 FE1 2px 0.0062 -0.0014 0.0064 -0.0075 -0.0067 0.0004 -0.0021 -0.0036 -0.0023 0.0000 8 FE1 2px -0.1100 0.0152 -0.1652 0.1428 0.0464 -0.0139 0.0152 0.0114 0.0103 0.0002 9 FE1 2px 0.2136 -0.0352 0.3883 -0.3254 -0.0971 0.0303 -0.0459 -0.0246 -0.0287 -0.0007 10 FE1 2px -0.9551 0.6317 -1.6851 1.7859 0.4701 -0.5319 0.2279 0.1923 0.2433 -0.1178 11 FE1 2px -0.5053 0.0797 -0.5047 0.4213 0.0549 -0.5863 -0.1155 0.1824 0.1271 0.0175 12 FE1 2pz 0.0004 -0.0018 0.0010 0.0011 0.0048 -0.0008 -0.0063 -0.0225 0.0306 0.0584 13 FE1 2pz -0.0275 0.0855 -0.0532 -0.0690 -0.0349 0.0136 0.0145 0.0894 -0.0909 -0.0375 14 FE1 2pz 0.0750 -0.2292 0.1434 0.1941 0.0750 -0.0461 0.0026 -0.2288 0.2619 0.1331 15 FE1 2pz -0.4612 0.8882 -0.4528 -0.6263 -0.5768 -0.0181 -0.0220 1.1985 -3.2314 -0.6872 16 FE1 2pz 0.0484 0.4064 -0.2342 -0.4657 -0.5278 0.5319 0.8053 3.8674 -1.3856 1.3430 17 FE1 3d0 -0.0014 -0.0043 0.0028 0.0067 -0.0053 -0.0263 0.0684 0.0009 0.0289 0.0033 18 FE1 3d0 0.0066 0.0407 -0.0550 -0.0509 0.0571 0.1605 -0.4154 -0.0294 -0.0954 -0.0412 19 FE1 3d0 0.4189 -0.5297 0.4985 0.1553 -0.2162 -0.8793 3.4226 0.6439 3.2915 0.6466 20 FE1 3d1+ 0.0271 0.0049 0.0078 -0.0084 0.0343 0.0183 0.0113 0.0068 -0.0061 0.0003 21 FE1 3d1+ -0.1554 -0.0384 -0.0252 0.0000 -0.2230 -0.0614 -0.0254 -0.0430 0.0311 -0.0146 22 FE1 3d1+ 0.4508 -0.7011 1.6788 -1.3285 1.8800 0.3711 -0.1343 0.3876 -0.2847 -0.1741 23 FE1 3d2+ -0.0201 -0.0017 0.0311 -0.0054 0.0668 0.0300 0.0185 0.0045 -0.0075 -0.0023 24 FE1 3d2+ 0.1147 0.0186 -0.1615 0.0420 -0.3764 -0.1869 -0.1328 -0.0243 0.0435 0.0286 25 FE1 3d2+ -0.1335 -0.0376 -0.0594 0.3224 2.5054 0.9608 0.9383 0.2782 -0.2221 -0.2535 26 FE1 4f0 0.0085 -0.0354 0.0249 0.0386 -0.0024 0.0065 -0.0163 0.0094 -0.0217 0.0150 27 FE1 4f1+ -0.0156 0.0077 -0.0428 0.0342 -0.0074 -0.0011 0.0118 -0.0031 0.0036 -0.0055 28 FE1 4f2+ -0.0117 0.0007 0.0646 -0.0402 -0.0024 -0.0015 -0.0150 0.0016 -0.0046 -0.0001 29 FE1 4f3+ 0.0197 -0.0493 0.0323 0.0433 0.0001 -0.0105 0.0192 -0.0184 0.0176 0.0027 30 FE2 1s -0.0092 -0.0307 0.0356 0.0471 0.0011 -0.0185 0.0034 -0.0400 -0.0177 0.0086 31 FE2 1s -0.0583 -0.1957 0.2284 0.3036 0.0145 -0.1285 0.0128 -0.3722 -0.1449 -0.0603 32 FE2 1s 0.0890 0.3650 -0.4123 -0.5585 0.0093 0.2237 -0.0658 0.5887 0.3104 0.0837 33 FE2 1s -0.5810 0.3285 -0.0004 0.2319 0.3726 0.1662 -1.4909 -1.0623 -1.3599 0.1972 34 FE2 1s 1.1606 0.0311 -0.0780 -0.8389 -2.7579 1.3585 6.4879 15.8272 -1.1912 1.2728 35 FE2 1s -0.0155 0.0541 0.0153 -0.0081 -0.1580 0.0943 0.1337 0.6535 -0.8720 -0.3252 36 FE2 2px -0.0067 0.0068 0.0017 0.0071 0.0046 -0.0099 -0.0011 0.0033 0.0019 0.0012 37 FE2 2px 0.0956 -0.1596 -0.0340 -0.1136 -0.0444 0.0617 0.0040 -0.0083 -0.0049 0.0007 38 FE2 2px -0.1776 0.3597 0.0832 0.2531 0.1045 -0.1349 -0.0093 0.0235 0.0156 -0.0020 39 FE2 2px 0.7385 -1.6221 0.1311 -1.4689 -0.6114 0.4434 -0.1866 -0.1356 -0.1341 0.0183 40 FE2 2px 0.6446 -0.4318 -0.0627 -0.3984 -0.4919 -0.1007 -0.2144 -0.0514 0.0172 0.0496 41 FE2 2pz 0.0003 -0.0002 -0.0017 -0.0021 0.0037 0.0005 -0.0081 -0.0278 0.0370 -0.0680 42 FE2 2pz 0.0053 -0.0594 0.0617 0.0768 -0.0413 -0.0142 0.0612 0.0768 -0.0906 0.0383 43 FE2 2pz -0.0114 0.1699 -0.1728 -0.2218 0.1045 0.0530 -0.1707 -0.1819 0.2682 -0.1512 44 FE2 2pz -0.2577 -0.5078 0.6749 1.0167 -0.6165 -0.1626 0.2649 1.3713 -3.0520 0.9151 45 FE2 2pz 0.1890 -0.1113 0.1757 0.1027 -0.7845 0.1568 1.6591 3.3646 -1.6372 -1.0830 46 FE2 3d0 0.0014 -0.0057 0.0068 0.0082 0.0056 -0.0197 0.0114 -0.0383 -0.0408 0.0034 47 FE2 3d0 -0.0393 0.0784 -0.0405 -0.0488 -0.0515 0.1334 -0.0812 0.2618 0.1840 -0.0296 48 FE2 3d0 -0.0118 -0.7452 0.4778 0.7693 0.1090 -1.3635 0.2515 -2.3679 -4.0392 0.4456 49 FE2 3d1+ 0.0523 -0.0329 -0.0065 -0.0277 0.0151 -0.0097 -0.0084 0.0111 0.0003 -0.0033 50 FE2 3d1+ -0.2789 0.1249 0.0598 0.0816 -0.1050 0.0556 0.0248 -0.0506 0.0001 0.0196 51 FE2 3d1+ 0.6455 -1.8986 -0.1858 -1.2393 0.8874 -0.7322 -0.4283 0.4939 0.0077 -0.0820 52 FE2 3d2+ 0.0276 0.0115 0.0172 -0.0074 -0.0192 0.0644 0.0255 -0.0257 -0.0095 0.0039 53 FE2 3d2+ -0.1296 -0.0981 -0.0782 0.0111 0.1142 -0.3802 -0.1557 0.1492 0.0548 -0.0187 54 FE2 3d2+ -0.1279 0.2208 0.2301 -0.2316 -1.2397 2.2724 0.8820 -0.9000 -0.3074 0.1534 55 FE2 4f0 -0.0036 0.0362 -0.0264 -0.0363 0.0048 -0.0034 -0.0045 -0.0044 -0.0252 -0.0127 56 FE2 4f1+ -0.0040 -0.0333 -0.0086 -0.0196 0.0022 0.0069 0.0005 -0.0003 -0.0013 -0.0022 57 FE2 4f2+ -0.0210 -0.0561 -0.0199 -0.0194 -0.0137 0.0070 0.0036 -0.0012 0.0002 0.0033 58 FE2 4f3+ 0.0019 -0.0444 0.0376 0.0508 -0.0150 -0.0146 0.0292 0.0024 -0.0172 0.0059 59 H1 1s -0.1354 0.0571 -0.1423 -0.0576 0.1092 0.4191 -0.0460 0.0420 -0.0006 -0.0215 60 H1 1s 0.3705 -0.2063 -0.2886 -0.0448 -0.2833 -0.1666 -0.1647 0.0370 0.0823 -0.3587 61 H23 1s 0.0393 0.2703 -0.0922 -0.1836 -0.0913 0.0038 -0.6257 0.2469 0.1421 0.0706 62 H23 1s -0.1017 0.0149 0.3524 -0.0905 0.0232 0.2573 0.1565 -0.0933 -0.1083 -1.1328 63 O1 1s -0.0720 0.9500 0.4378 -0.7012 0.1587 -0.3937 -0.2164 0.0138 -0.0238 0.1120 64 O1 1s -0.2161 2.2486 1.1135 -1.5858 0.3948 -0.7583 -0.6948 0.1304 -0.0407 0.2326 65 O1 2px 0.0070 0.0868 -0.1037 -0.1177 0.0256 0.1301 -0.0601 0.0230 -0.0008 -0.0375 66 O1 2px 0.0073 -0.5994 0.4032 0.7127 -0.1519 -0.6596 0.3984 -0.1406 -0.0123 0.2498 67 O1 2px -0.2744 0.4470 0.4179 -0.1571 0.2731 -0.3048 0.0352 -0.0053 -0.1247 0.7006 68 O1 2pz 0.2822 0.0937 -0.1041 0.0557 0.0177 0.0451 0.0215 0.0383 0.0604 -0.0089 69 O1 2pz -0.8490 -0.4347 0.4846 -0.3922 -0.1391 -0.1180 -0.1021 -0.1862 -0.2866 0.0427 70 O1 2pz 2.4402 0.3497 -0.1560 -0.9070 -2.3498 1.5081 1.7801 2.6760 2.3392 0.2627 71 O1 3d0 0.0317 -0.0739 0.0478 0.0552 -0.0442 -0.0553 -0.0030 -0.0089 0.0051 -0.0019 72 O1 3d1+ -0.0667 0.0390 -0.0562 0.0770 0.0453 -0.0332 0.0099 -0.0244 0.0585 -0.0020 73 O1 3d2+ 0.0353 -0.0241 -0.0214 -0.0172 -0.0480 -0.0954 -0.0113 -0.0083 0.0095 -0.0272 74 O23 1s -0.2802 0.5341 -1.5975 -0.9919 0.1900 0.1840 0.3678 -0.2033 -0.0879 0.2648 75 O23 1s -0.5998 1.1639 -3.7645 -2.2226 0.3595 0.6575 0.4777 -0.2732 -0.0999 0.6233 76 O23 2px 0.0059 -0.1448 -0.0253 0.1309 -0.0171 0.0180 0.1480 -0.0683 -0.0170 0.0523 77 O23 2px -0.0979 0.8067 -0.0454 -0.7008 0.1591 0.2065 -0.6666 0.2942 0.0686 -0.3223 78 O23 2px -0.2475 0.7576 1.4430 0.0334 1.0604 2.6970 1.1870 -0.5657 -0.4786 -0.8778 79 O23 2py 0.0525 -0.1660 0.1684 0.1899 0.0049 -0.0628 0.1656 -0.0432 -0.0241 0.0300 80 O23 2py -0.2607 0.8872 -1.1224 -1.0791 -0.0945 0.2684 -1.0285 0.3203 0.1679 -0.3060 81 O23 2py 0.2111 -0.5337 -0.0088 0.1819 -0.8709 -1.4385 -1.2213 0.4821 0.3802 -1.6823 82 O23 2pz -0.1590 -0.0984 0.0202 -0.1721 0.0265 0.0229 -0.0322 0.1178 0.1007 -0.0210 83 O23 2pz 0.3794 0.5112 -0.1682 0.7761 -0.0665 -0.1418 0.1511 -0.4783 -0.4602 0.0851 84 O23 2pz -1.0929 -0.0467 -0.4142 -0.7406 1.2695 -0.0287 3.2561 7.6508 4.9571 -0.1660 85 O23 3d2- -0.0201 0.1126 0.1688 -0.0225 0.0762 0.0992 0.0902 -0.0409 -0.0335 -0.0619 86 O23 3d1- -0.0984 0.1082 -0.0554 0.1061 -0.0942 0.0242 -0.0026 0.0425 -0.0838 0.0106 87 O23 3d0 0.0317 -0.1314 0.1047 0.1378 -0.0032 0.0316 0.0541 -0.0260 -0.0104 -0.0198 88 O23 3d1+ -0.0204 -0.0703 0.0296 -0.0478 0.1741 -0.0650 -0.0131 0.1037 -0.0550 -0.0150 89 O23 3d2+ 0.0059 0.1687 0.2573 -0.0325 0.0624 0.0830 -0.0112 0.0003 -0.0214 0.0275 90 N12 1s 0.0283 -0.0497 0.0571 -0.0078 0.0189 -0.0225 -0.0694 -0.1933 0.1139 0.6401 91 N12 2px -0.2066 0.0378 0.4407 -0.4324 -0.4101 -0.2620 -0.0581 -0.0415 0.0382 -0.0044 92 N12 2px -0.4419 0.1169 -0.0146 -0.0268 -1.1170 -0.5855 0.3064 0.2201 0.3451 0.1169 93 N12 2py 0.0667 0.0674 -0.0851 -0.0686 0.3054 -0.0504 0.2785 -0.0275 0.0432 0.1053 94 N12 2py 0.1837 -0.0641 -0.0040 0.0354 0.8464 0.1194 1.2648 0.6857 0.2823 -0.1857 95 N12 2pz 0.0696 -0.0925 -0.1063 0.2821 -0.0509 0.1910 -0.4895 -0.0968 -0.1866 0.1689 96 N12 2pz 0.0107 0.1585 -0.5639 0.3599 -0.4595 0.4883 -0.7183 0.4829 -0.4518 -0.7111 97 N3 1s -0.0190 0.0078 -0.0349 0.0505 -0.0068 0.0027 -0.0008 -0.0877 0.0524 0.2673 98 N3 2px -0.0918 -0.1631 0.1041 0.1108 0.2740 0.0352 -0.2281 -0.0568 0.0415 0.1628 99 N3 2px -0.1237 -0.0796 -0.0522 0.1341 0.4831 0.1645 -0.3957 -0.2171 -0.1897 -0.2998 100 N3 2pz -0.0655 -0.0442 -0.0351 0.0965 0.0998 0.0495 -0.0611 -0.1216 0.0046 0.1857 101 N3 2pz 0.0301 -0.1536 0.3286 -0.2887 0.4257 0.1122 -0.5055 0.5349 -0.3197 -0.5687 102 N45 1s -0.0120 0.0095 0.0187 0.0521 -0.0354 -0.0381 0.0599 0.2001 -0.1062 0.5415 103 N45 2px 0.4719 0.4359 -0.0044 0.1699 0.2548 -0.4429 -0.1066 0.0819 -0.0471 -0.0110 104 N45 2px 0.7191 -0.2256 -0.0641 -0.0539 0.5460 -0.9380 -0.3598 -0.3177 -0.2738 -0.0455 105 N45 2py -0.1707 0.0844 -0.1539 -0.1990 -0.1416 0.1319 0.0808 -0.1752 -0.0515 0.0687 106 N45 2py -0.3103 0.0294 0.0456 0.0065 -0.3597 0.4634 0.2200 -1.2522 -0.7487 -0.0843 107 N45 2pz 0.1376 0.2816 -0.1745 -0.1220 0.0215 -0.0842 0.0081 -0.3944 -0.2333 -0.1597 108 N45 2pz 0.1479 0.3848 -0.0283 0.1518 -0.2679 -0.2869 0.4536 0.0433 -0.7055 0.6834 109 N6 1s 0.0301 -0.0466 0.0073 -0.0203 -0.0157 0.0362 0.0388 0.0987 -0.0518 0.2615 110 N6 2px -0.0024 0.1995 0.1226 0.2538 -0.1236 0.0258 -0.0327 0.0155 0.0691 -0.0073 111 N6 2px 0.0718 0.0692 0.0102 -0.0714 -0.3214 0.5107 0.1554 0.4341 0.2971 0.0431 112 N6 2pz -0.0548 -0.1879 -0.1165 -0.2497 0.1698 -0.1388 -0.0183 -0.1009 -0.1357 -0.1044 113 N6 2pz 0.0940 -0.5666 -0.1211 -0.3651 0.3301 -0.3096 0.1746 0.1285 -0.3638 0.3394 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0008 0.0011 0.0073 -0.0034 0.0118 0.0001 0.0052 0.0011 0.0046 0.0139 2 FE1 1s -0.0432 -0.0203 -0.1355 0.0744 -0.0085 0.0082 -0.0274 -0.0105 -0.0386 -0.0510 3 FE1 1s 0.0825 0.0370 0.2567 -0.1432 0.0065 -0.0087 0.0697 0.0278 0.0883 0.1267 4 FE1 1s -0.2803 -0.0147 -0.5291 0.2938 0.6883 0.0194 -0.5917 -0.0861 -1.0326 -0.5041 5 FE1 1s 1.2758 0.2342 5.5992 -2.5459 -0.5626 -2.5453 -0.7186 -1.3753 4.7231 1.2752 6 FE1 1s -0.0067 -0.1084 0.0514 0.0672 -0.4346 -0.2119 -0.0229 -0.1825 0.3352 -0.0940 7 FE1 2px 0.0199 0.0095 0.0035 0.0337 0.0128 -0.0443 0.0300 -0.0345 0.0004 0.0927 8 FE1 2px 0.0032 -0.0044 -0.0029 -0.0116 0.0020 -0.0033 0.0041 -0.0037 0.0012 0.0218 9 FE1 2px 0.0064 0.0166 0.0134 0.0725 0.0087 -0.0442 0.0343 -0.0369 -0.0074 0.0640 10 FE1 2px 0.2786 -0.2362 -0.1595 -0.6356 0.0987 -0.1213 -0.0893 0.2007 0.0665 -0.3441 11 FE1 2px -0.5395 0.0907 0.0891 0.1140 -0.1272 0.2698 -0.1253 0.2362 -0.1130 -0.0993 12 FE1 2pz 0.0036 0.0026 0.0304 -0.0145 0.0655 -0.0019 -0.0021 -0.0099 0.0459 -0.0004 13 FE1 2pz -0.0006 0.0062 0.0050 -0.0026 0.0002 0.0093 0.0112 0.0011 0.0110 0.0029 14 FE1 2pz 0.0066 -0.0162 0.0159 -0.0082 0.0766 -0.0342 -0.0419 -0.0171 0.0283 -0.0093 15 FE1 2pz -0.1216 0.2628 -0.1550 0.1552 -0.7237 0.2787 0.4432 0.0416 0.1907 -0.1462 16 FE1 2pz -0.0299 0.2297 -0.5881 0.0682 1.0020 0.9535 0.6215 0.6591 -0.8147 0.2609 17 FE1 3d0 0.0010 0.0017 0.0082 -0.0072 0.0031 0.0029 -0.0026 0.0026 -0.0067 0.0015 18 FE1 3d0 0.0005 -0.0052 -0.0335 0.0370 -0.0048 -0.0467 -0.0106 -0.0298 0.0642 -0.0253 19 FE1 3d0 -0.2601 -0.3584 -0.4909 -0.0093 -0.1512 1.3455 0.7912 0.7065 -1.7112 0.5685 20 FE1 3d1+ -0.0230 0.0002 0.0022 0.0056 -0.0019 0.0009 0.0031 0.0038 -0.0014 -0.0062 21 FE1 3d1+ 0.1586 -0.0074 -0.0081 -0.0234 0.0215 -0.0154 -0.0436 -0.0574 0.0221 0.0749 22 FE1 3d1+ -0.4146 -0.3428 0.1734 0.3909 -0.0494 -0.3858 0.0289 0.9519 0.0276 0.4229 23 FE1 3d2+ 0.0174 0.0053 -0.0050 0.0053 0.0007 -0.0086 0.0016 -0.0005 0.0012 0.0065 24 FE1 3d2+ -0.1208 -0.0074 0.0250 -0.0207 -0.0086 0.0581 0.0278 -0.0251 -0.0225 -0.0692 25 FE1 3d2+ 0.4082 -0.2233 -0.1216 -0.2421 -0.1401 -0.0345 -0.6446 1.3465 0.2065 0.1470 26 FE1 4f0 0.0013 0.0016 0.0043 -0.0015 0.0108 -0.0052 -0.0047 -0.0015 0.0039 0.0012 27 FE1 4f1+ 0.0147 -0.0146 -0.0009 -0.0169 0.0014 -0.0018 -0.0054 0.0090 0.0017 0.0078 28 FE1 4f2+ -0.0046 -0.0089 0.0049 0.0055 -0.0004 -0.0006 0.0077 0.0048 -0.0027 -0.0033 29 FE1 4f3+ -0.0001 -0.0033 0.0007 -0.0014 -0.0033 0.0022 0.0030 0.0031 -0.0035 0.0045 30 FE2 1s 0.0011 0.0021 0.0011 -0.0021 0.0215 0.0073 0.0080 0.0074 0.0001 0.0025 31 FE2 1s 0.0030 0.0074 0.0793 -0.0355 -0.0501 -0.0510 -0.0506 -0.0258 -0.0022 -0.0017 32 FE2 1s -0.0063 -0.0169 -0.1569 0.0704 0.0901 0.1118 0.1195 0.0584 0.0167 0.0097 33 FE2 1s 0.1034 0.1642 0.6828 -0.2476 0.5658 -0.8687 -0.9760 -0.4552 0.5223 -0.2411 34 FE2 1s -1.0089 -0.0388 -4.8042 1.9268 2.4038 3.0105 1.0009 1.7395 -4.3265 -0.5310 35 FE2 1s -0.0720 0.0646 -0.3179 0.1201 -0.2050 0.1267 0.0065 0.1040 -0.4378 -0.0922 36 FE2 2px 0.0246 0.0196 -0.0076 0.0144 0.0063 -0.0283 0.0300 0.0160 0.0078 -0.0334 37 FE2 2px -0.0030 -0.0094 0.0074 0.0094 0.0024 -0.0007 0.0066 0.0029 0.0029 -0.0118 38 FE2 2px 0.0355 0.0389 -0.0289 -0.0136 0.0022 -0.0357 0.0231 0.0142 0.0010 -0.0137 39 FE2 2px -0.1790 -0.3110 0.2674 0.2543 0.0389 0.0535 0.1777 -0.1241 -0.0854 -0.0009 40 FE2 2px -0.0938 0.2141 -0.1712 -0.2024 0.0046 -0.0715 -0.0058 -0.2649 0.1464 0.1062 41 FE2 2pz -0.0027 -0.0072 -0.0177 0.0171 -0.0814 -0.0171 0.0035 -0.0239 0.0580 -0.0239 42 FE2 2pz -0.0007 0.0040 0.0047 -0.0020 -0.0124 -0.0110 -0.0087 -0.0066 0.0083 -0.0105 43 FE2 2pz -0.0006 -0.0182 -0.0327 0.0252 -0.0647 0.0117 0.0344 -0.0109 0.0619 -0.0008 44 FE2 2pz 0.0368 0.2654 0.2751 -0.1508 0.7403 -0.2633 -0.3883 -0.0156 -0.0090 -0.0874 45 FE2 2pz -0.3605 0.0442 -1.3571 0.6461 -0.2928 0.2541 -0.3387 0.1650 -1.4964 -0.5425 46 FE2 3d0 -0.0015 0.0006 -0.0050 0.0016 0.0083 0.0005 0.0001 -0.0008 0.0064 -0.0009 47 FE2 3d0 0.0049 0.0004 0.0142 -0.0039 -0.0368 -0.0002 -0.0031 0.0067 -0.0811 -0.0041 48 FE2 3d0 0.1696 0.2641 0.6930 -0.2908 -0.0171 -0.2573 0.1791 -0.2452 2.4974 0.2211 49 FE2 3d1+ 0.0123 -0.0057 0.0084 0.0187 -0.0015 0.0043 -0.0055 0.0076 0.0037 0.0008 50 FE2 3d1+ -0.0913 0.0206 -0.0415 -0.1044 0.0070 -0.0055 0.0301 -0.0730 -0.0231 -0.0132 51 FE2 3d1+ -0.0488 0.2177 0.1202 0.7613 -0.0685 -0.4009 0.0210 0.9255 -0.0049 0.4298 52 FE2 3d2+ 0.0113 0.0033 0.0072 0.0122 0.0012 0.0048 -0.0013 0.0007 0.0029 -0.0048 53 FE2 3d2+ -0.0777 -0.0056 -0.0445 -0.0625 -0.0061 -0.0436 0.0199 0.0141 -0.0189 0.0346 54 FE2 3d2+ 0.2044 -0.3354 0.3442 -0.0116 0.0242 0.9147 -0.4630 -1.0614 0.1170 -0.2947 55 FE2 4f0 0.0005 0.0004 -0.0002 -0.0008 -0.0054 -0.0010 0.0008 -0.0013 0.0027 -0.0005 56 FE2 4f1+ 0.0017 -0.0162 0.0079 0.0016 -0.0006 0.0088 -0.0004 -0.0076 0.0001 -0.0037 57 FE2 4f2+ -0.0066 0.0101 0.0014 0.0093 -0.0022 0.0010 -0.0045 0.0072 0.0009 0.0012 58 FE2 4f3+ -0.0005 0.0009 -0.0015 0.0003 -0.0021 0.0027 0.0040 0.0009 0.0069 0.0010 59 H1 1s 0.3751 -0.1427 0.0926 0.0276 0.2395 -0.2178 0.1623 -0.0535 -0.0742 -0.1202 60 H1 1s -1.4920 0.6371 -0.4379 -0.0346 -1.2523 1.1383 -0.9975 0.2646 0.4326 0.7125 61 H23 1s -0.3465 0.1834 0.0405 -0.0997 0.2450 0.0492 -0.4910 -0.0090 0.0441 0.1112 62 H23 1s 1.4349 -0.7661 -0.3154 0.5183 -1.2931 -0.4600 2.6621 -0.0199 -0.3719 -0.7457 63 O1 1s -0.0215 -0.0057 0.0140 0.0086 0.0209 -0.0575 0.3026 -0.0002 0.0443 0.0991 64 O1 1s 0.1266 -0.1186 0.0823 0.0394 0.2311 -0.3760 0.9712 -0.0753 0.0149 0.1690 65 O1 2px 0.0399 -0.0164 0.0054 0.0114 -0.0097 0.0130 0.0064 0.0040 0.0115 0.0136 66 O1 2px -0.0931 0.0110 0.0159 -0.0709 0.1697 -0.1376 0.0283 -0.0380 -0.1003 -0.1446 67 O1 2px 1.6255 -0.7617 0.5128 0.0257 1.3843 -1.2243 1.4819 -0.2356 -0.3916 -0.5921 68 O1 2pz 0.0162 -0.0024 -0.0239 -0.0067 0.0053 -0.0062 -0.0013 0.0277 0.0139 -0.0297 69 O1 2pz -0.0807 0.0079 0.1690 0.0483 -0.0415 0.0372 0.0218 -0.1654 -0.1518 0.2333 70 O1 2pz -0.1845 -0.2693 -1.1169 0.5149 0.3325 1.0887 0.4218 -0.1761 -1.3147 -0.8876 71 O1 3d0 0.0191 0.0301 -0.0068 0.0287 0.0014 -0.0279 0.0246 -0.0071 -0.0058 0.0028 72 O1 3d1+ -0.0082 -0.0018 0.0000 0.0026 -0.0055 0.0093 -0.0061 -0.0040 0.0058 -0.0052 73 O1 3d2+ 0.0079 0.0177 -0.0093 0.0167 -0.0241 -0.0019 0.0055 0.0008 0.0032 0.0025 74 O23 1s 0.0272 0.0197 0.0769 -0.0981 -0.0469 0.3733 0.0222 0.1294 0.2244 0.0926 75 O23 1s -0.0923 0.1705 0.2230 -0.2958 0.0501 1.0071 -0.4315 0.3399 0.6103 0.3075 76 O23 2px -0.0166 0.0379 0.0006 0.0076 0.0074 0.0087 -0.0277 0.0001 -0.0017 -0.0083 77 O23 2px 0.1005 -0.2435 -0.0046 -0.0527 -0.1212 -0.0066 0.2311 0.0089 0.0038 0.0025 78 O23 2px 1.3116 -0.5442 -0.1077 0.3968 -0.6264 -0.2419 0.9622 0.0336 -0.2270 -0.7799 79 O23 2py 0.0477 -0.0514 0.0131 -0.0005 0.0185 -0.0179 -0.0318 -0.0055 -0.0105 0.0064 80 O23 2py -0.1194 0.1951 -0.0960 0.0530 -0.2235 0.0489 0.3740 0.0224 0.0223 -0.1074 81 O23 2py 1.0176 -0.7045 -0.4373 0.5606 -1.1705 -1.0510 2.4564 -0.2869 -0.7219 -0.7248 82 O23 2pz -0.0225 -0.0099 -0.0345 0.0404 0.0093 -0.0043 -0.0053 -0.0302 0.0126 0.0147 83 O23 2pz 0.1223 0.0575 0.2173 -0.2787 -0.0793 0.0239 0.0156 0.2223 -0.1718 -0.0880 84 O23 2pz -0.7403 -0.4863 -2.7952 1.1678 0.3798 1.1923 0.3693 1.3806 -3.0221 0.4284 85 O23 3d2- 0.0026 -0.0442 -0.0082 -0.0047 -0.0420 0.0024 0.0231 -0.0018 -0.0010 -0.0058 86 O23 3d1- -0.0101 0.0086 0.0082 -0.0019 0.0008 0.0336 -0.0023 -0.0306 -0.0207 -0.0143 87 O23 3d0 -0.0229 -0.0353 0.0010 -0.0245 -0.0118 0.0220 -0.0329 0.0047 0.0017 -0.0023 88 O23 3d1+ -0.0012 0.0024 -0.0129 0.0058 -0.0028 -0.0286 -0.0071 0.0633 -0.0020 0.0211 89 O23 3d2+ 0.0242 -0.0289 0.0155 -0.0049 0.0307 -0.0073 0.0018 -0.0007 0.0007 0.0055 90 N12 1s 0.6081 -0.1341 -0.9933 0.1284 -0.1544 0.0429 -0.4144 -0.0919 -0.0241 -0.0797 91 N12 2px 0.0609 -0.2481 0.0200 -0.1698 0.0254 0.0414 -0.1979 0.4491 0.1305 -0.5384 92 N12 2px -0.1119 0.4902 -0.2593 0.2897 -0.0819 0.1776 0.5118 -1.3182 -0.5342 1.1917 93 N12 2py -0.0114 0.2810 -0.1714 0.2130 0.0594 -0.1329 -0.0836 -0.4354 0.0718 -0.0967 94 N12 2py 0.1283 -0.6235 -0.0702 -0.3195 -0.2680 0.4601 0.2026 1.3997 -0.4914 0.2564 95 N12 2pz 0.1048 -0.2310 -0.0943 -0.1054 -0.2198 0.2182 0.1964 0.2534 -0.1913 0.4687 96 N12 2pz -0.0183 0.4196 -0.2437 0.3694 0.3728 -0.8078 -0.7674 -0.9544 0.6909 -1.4557 97 N3 1s -0.6293 -0.5557 -0.0957 0.3717 0.1032 -0.3079 0.0875 0.0494 0.0055 -0.0317 98 N3 2px -0.1246 0.2151 0.0371 0.0288 -0.0916 0.2889 0.1821 -0.0074 -0.1314 -0.2995 99 N3 2px 0.4096 -0.3472 0.0560 -0.1899 0.2688 -0.7993 -0.5434 0.0754 0.5417 0.6421 100 N3 2pz -0.1448 -0.0022 0.0166 0.0712 -0.0263 0.1046 0.1429 -0.0049 -0.0548 -0.1292 101 N3 2pz -0.0326 -0.1063 -0.1750 0.1628 0.0024 -0.5068 -0.4640 0.0817 0.2239 0.1446 102 N45 1s 0.3381 -0.0029 0.8205 0.4622 -0.6685 -0.2661 -0.4308 0.0095 -0.0996 -0.0090 103 N45 2px 0.0258 -0.2883 0.1061 -0.1561 -0.0139 0.1747 -0.1668 -0.3858 -0.2303 0.0300 104 N45 2px -0.0551 0.5760 -0.0449 0.4327 -0.1121 -0.6172 0.3612 1.1714 0.7654 0.0384 105 N45 2py -0.0156 0.3327 0.0201 0.1676 -0.0585 -0.2965 -0.0930 0.3077 -0.2806 0.0051 106 N45 2py 0.1711 -0.6202 0.3329 -0.3445 -0.0621 0.6638 0.0709 -1.0458 1.0986 -0.0728 107 N45 2pz -0.0908 0.2279 -0.1283 -0.0377 0.2100 -0.1906 -0.1686 0.1237 -0.5373 0.0097 108 N45 2pz 0.1352 -0.3047 0.1100 -0.1347 -0.0679 0.6021 0.6020 -0.3641 1.8690 0.0446 109 N6 1s -0.2415 0.0249 -0.0647 -0.7561 -0.3025 -0.4312 0.0887 -0.1827 -0.0655 -0.0774 110 N6 2px 0.0055 0.1353 -0.0493 0.1240 0.0201 0.0154 0.0466 0.0861 0.1343 0.0902 111 N6 2px 0.0299 -0.2926 0.0647 -0.0199 0.0736 0.1741 -0.1429 -0.1616 -0.5665 -0.2410 112 N6 2pz 0.0531 -0.2043 0.0923 0.0245 0.1126 0.1085 -0.1298 -0.1096 -0.2214 -0.0996 113 N6 2pz -0.0467 0.3358 -0.1135 0.1608 -0.0654 -0.1362 0.3835 0.4366 0.8178 0.3468 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0081 -0.0518 0.0029 -0.0072 0.0003 -0.0089 0.0206 0.0240 0.5476 -1.6232 2 FE1 1s 0.0089 0.0454 0.0027 -0.0291 -0.0268 -0.0180 0.0190 0.0209 0.5517 -1.6910 3 FE1 1s -0.0284 -0.1584 -0.0029 0.0551 0.0500 0.0207 -0.0094 -0.0091 -0.3320 1.0964 4 FE1 1s 0.3844 1.4199 0.0057 -0.1980 -0.1464 -0.0045 0.0025 -0.1326 0.2538 -1.0588 5 FE1 1s -0.0302 -0.1582 0.2697 -1.5747 -0.0296 -0.2953 -0.3435 1.4077 0.2366 0.0095 6 FE1 1s -0.0186 -0.0179 0.0449 -0.1503 0.0790 0.0424 -0.0854 0.1209 0.0155 -0.3298 7 FE1 2px -0.0195 -0.0072 0.3979 0.0675 -0.6461 0.9606 -0.1854 0.0871 0.0013 -0.0024 8 FE1 2px -0.0117 -0.0038 0.2689 0.0460 -0.4451 0.6630 -0.1326 0.0699 0.0010 -0.0020 9 FE1 2px 0.0091 0.0029 -0.1512 -0.0264 0.2668 -0.4001 0.0839 -0.0636 -0.0004 0.0017 10 FE1 2px -0.0216 -0.1261 -0.1516 -0.0103 -0.1917 0.3089 -0.7398 0.2890 -0.0052 0.0011 11 FE1 2px 0.0782 0.3042 0.5342 0.1488 0.0492 -0.0084 1.5577 3.1465 -0.0387 0.0619 12 FE1 2pz -0.0016 0.0264 -0.0035 0.7707 0.8327 0.5054 -0.0204 -0.0419 -0.0060 0.0094 13 FE1 2pz -0.0018 0.0075 -0.0021 0.5319 0.5792 0.3522 -0.0146 -0.0328 -0.0092 0.0191 14 FE1 2pz 0.0035 0.0167 0.0017 -0.3283 -0.3563 -0.2178 0.0095 0.0275 0.0157 -0.0492 15 FE1 2pz -0.1274 -0.2897 -0.0584 0.6904 0.3203 0.1989 -0.0444 -0.0596 0.0629 0.5022 16 FE1 2pz -0.1746 -0.8723 -0.1164 0.4330 -0.2055 -0.1096 0.2284 -0.4832 -0.1410 0.4770 17 FE1 3d0 0.0019 0.0025 -0.0006 0.0042 0.0016 0.0013 -0.0011 -0.0010 0.0035 0.0091 18 FE1 3d0 -0.0199 -0.0489 0.0090 -0.0477 0.0106 0.0049 0.0075 0.0111 -0.0356 -0.0475 19 FE1 3d0 0.3921 1.0840 -0.0187 -0.0919 -0.1963 -0.0618 -0.0293 -0.2435 -0.0235 -0.3555 20 FE1 3d1+ -0.0015 0.0029 -0.0021 -0.0001 -0.0001 0.0010 0.0047 0.0030 0.0001 -0.0002 21 FE1 3d1+ 0.0181 -0.0332 0.0226 0.0010 -0.0011 -0.0041 -0.0142 -0.0213 -0.0009 0.0020 22 FE1 3d1+ -0.4077 0.1032 -0.0049 -0.0019 0.0812 -0.1374 -0.1264 -0.5975 0.0065 -0.0114 23 FE1 3d2+ -0.0041 -0.0007 -0.0002 0.0000 -0.0002 0.0005 0.0006 -0.0036 0.0000 -0.0002 24 FE1 3d2+ 0.0369 0.0133 -0.0089 -0.0018 0.0012 -0.0030 -0.0094 0.0134 0.0007 0.0004 25 FE1 3d2+ -0.5170 0.0957 0.1957 0.0640 -0.0391 0.1034 0.4482 0.7159 -0.0126 0.0034 26 FE1 4f0 -0.0002 0.0003 -0.0009 0.0065 -0.0003 -0.0010 0.0005 0.0007 0.0053 0.0007 27 FE1 4f1+ 0.0000 -0.0017 -0.0035 -0.0005 -0.0001 0.0000 -0.0033 -0.0005 -0.0001 0.0002 28 FE1 4f2+ 0.0004 0.0034 0.0019 0.0005 0.0011 -0.0019 0.0021 0.0044 0.0000 0.0000 29 FE1 4f3+ -0.0001 -0.0022 0.0002 -0.0020 -0.0022 -0.0015 0.0009 0.0001 0.0018 -0.0036 30 FE2 1s -0.0101 -0.0506 -0.0033 0.0165 -0.0040 -0.0036 0.0060 0.0199 1.6295 0.5562 31 FE2 1s 0.0156 0.0222 -0.0093 0.0434 -0.0236 -0.0159 0.0035 0.0183 1.6867 0.5939 32 FE2 1s -0.0450 -0.1043 0.0146 -0.0716 0.0372 0.0240 0.0010 -0.0090 -1.0749 -0.4042 33 FE2 1s 0.2493 1.1362 -0.0334 0.2119 -0.0384 -0.0333 -0.0604 0.0760 1.0029 0.4244 34 FE2 1s 0.1099 0.4315 -0.3283 1.6588 -0.3435 0.0097 0.4042 -1.3185 -0.7150 0.2258 35 FE2 1s -0.0302 -0.1496 -0.0352 0.1128 0.0364 0.0400 -0.0025 -0.2091 0.0748 0.2860 36 FE2 2px 0.1162 -0.0214 1.1399 0.1350 0.1179 -0.4098 -0.1211 -0.1658 0.0022 0.0005 37 FE2 2px 0.0389 -0.0075 0.7826 0.0916 0.0838 -0.2863 -0.0855 -0.1298 0.0018 0.0003 38 FE2 2px 0.0621 -0.0109 -0.4643 -0.0524 -0.0556 0.1803 0.0502 0.1079 -0.0016 -0.0002 39 FE2 2px -0.5217 0.1122 0.2057 0.0045 0.1631 -0.3513 -0.6554 -0.4440 0.0094 -0.0045 40 FE2 2px -0.1380 0.0217 0.1333 -0.0743 -0.2308 0.3700 2.2179 -2.7546 0.0265 -0.0395 41 FE2 2pz -0.0161 -0.0066 -0.1945 0.9618 -0.6397 -0.4108 0.0254 -0.0160 0.0026 0.0001 42 FE2 2pz -0.0058 0.0017 -0.1361 0.6689 -0.4492 -0.2879 0.0186 -0.0123 0.0146 0.0034 43 FE2 2pz -0.0074 -0.0147 0.0858 -0.4190 0.2825 0.1801 -0.0128 0.0111 -0.0439 -0.0163 44 FE2 2pz 0.0357 0.2111 -0.1316 0.7841 -0.2079 -0.1426 -0.0113 -0.0194 0.3309 0.3571 45 FE2 2pz 0.2041 0.7268 -0.0884 0.3721 0.0663 0.1342 0.1060 -0.6073 0.0354 0.3870 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0014 0.0006 0.0000 0.0009 -0.0053 -0.0085 47 FE2 3d0 -0.0008 -0.0455 -0.0026 0.0426 0.0145 0.0119 0.0052 -0.0071 0.0168 0.0579 48 FE2 3d0 -0.0844 0.6861 -0.0514 0.1075 -0.0822 -0.1403 -0.1586 0.1296 0.2698 0.2495 49 FE2 3d1+ 0.0058 -0.0011 0.0013 0.0002 -0.0015 0.0025 -0.0020 -0.0012 0.0000 -0.0001 50 FE2 3d1+ -0.0391 0.0060 -0.0171 -0.0032 0.0108 -0.0170 0.0067 -0.0097 0.0001 0.0000 51 FE2 3d1+ -0.4725 0.1928 0.1222 0.0081 0.0471 -0.0787 0.3830 -0.5703 0.0047 -0.0106 52 FE2 3d2+ 0.0037 -0.0007 0.0006 0.0000 0.0000 -0.0006 -0.0011 0.0018 0.0000 0.0001 53 FE2 3d2+ -0.0223 0.0085 -0.0104 -0.0006 0.0027 -0.0004 0.0043 -0.0092 -0.0002 -0.0004 54 FE2 3d2+ -0.2466 -0.0935 0.1676 -0.0205 -0.0542 0.0403 0.5121 -0.6727 0.0090 -0.0050 55 FE2 4f0 -0.0013 -0.0011 0.0008 0.0055 0.0018 0.0003 -0.0008 -0.0004 -0.0025 0.0047 56 FE2 4f1+ 0.0026 -0.0004 -0.0028 0.0013 0.0001 -0.0024 -0.0024 0.0001 0.0001 0.0001 57 FE2 4f2+ -0.0030 0.0002 0.0005 -0.0011 0.0020 -0.0017 -0.0017 0.0033 0.0002 0.0000 58 FE2 4f3+ -0.0011 -0.0025 0.0002 0.0019 -0.0014 -0.0012 0.0003 0.0003 0.0038 0.0005 59 H1 1s -0.0454 0.2671 0.0066 0.0012 -0.0220 -0.0149 -0.0586 0.0056 0.0033 -0.0022 60 H1 1s 0.2240 -1.6658 0.2872 0.0284 0.0642 0.2341 1.0341 0.0504 -0.1412 0.0759 61 H23 1s 0.2002 0.3649 -0.0188 -0.0002 -0.0390 -0.0197 0.0317 -0.0277 0.0055 -0.0016 62 H23 1s -1.1977 -2.4544 -0.1943 -0.0571 0.3794 0.0174 -0.8316 0.0890 -0.2682 0.1240 63 O1 1s 0.1605 0.0866 -0.0719 -0.0120 0.0210 -0.0265 -0.1707 -0.0182 -0.0438 0.0232 64 O1 1s 0.4496 0.4299 -0.2867 -0.0473 0.1152 -0.0994 -0.6210 -0.0507 -0.1200 0.0657 65 O1 2px 0.0062 -0.0205 0.0272 0.0040 -0.0120 0.0072 0.0016 0.0023 -0.0137 0.0067 66 O1 2px -0.0563 0.2979 -0.1086 -0.0060 -0.0258 -0.0725 -0.1067 -0.0109 0.1377 -0.0714 67 O1 2px -0.0465 1.6299 -0.6604 -0.0611 -0.0175 -0.4651 -2.9646 -0.2316 0.1895 -0.1048 68 O1 2pz 0.0200 -0.0018 -0.0027 0.0049 0.0001 0.0025 -0.0042 0.0021 -0.0044 -0.0088 69 O1 2pz -0.1418 0.0215 0.0405 0.0301 0.0371 -0.0745 0.0170 -0.0279 0.0471 0.0995 70 O1 2pz 0.5988 0.0312 -0.0916 0.0895 -0.0786 0.0745 0.1827 -1.7808 -0.1297 -0.2868 71 O1 3d0 0.0117 0.0084 -0.0013 0.0008 -0.0088 -0.0052 0.0033 0.0015 0.0017 -0.0017 72 O1 3d1+ 0.0035 0.0017 0.0023 -0.0053 0.0017 -0.0011 -0.0010 0.0265 -0.0103 -0.0195 73 O1 3d2+ -0.0043 -0.0229 0.0041 -0.0007 0.0008 0.0029 -0.0061 -0.0015 -0.0087 0.0043 74 O23 1s -0.1249 0.2131 0.0670 -0.0024 -0.0132 0.0239 0.1228 -0.0136 -0.0894 0.0450 75 O23 1s -0.2318 0.8474 0.2813 -0.0020 -0.0171 0.1448 0.4794 -0.0529 -0.2476 0.1322 76 O23 2px -0.0051 0.0149 0.0100 0.0013 -0.0013 0.0049 -0.0320 -0.0060 0.0137 -0.0072 77 O23 2px -0.0346 -0.2187 -0.0161 -0.0126 0.0709 0.0292 0.2065 0.0419 -0.1370 0.0732 78 O23 2px -1.1693 -1.5092 -0.5087 -0.0857 0.3627 -0.2026 -2.8804 -0.2346 -0.1688 0.0560 79 O23 2py 0.0284 0.0248 0.0263 0.0041 -0.0016 0.0147 0.0180 0.0051 0.0237 -0.0112 80 O23 2py -0.2673 -0.3851 -0.0811 -0.0325 0.1250 0.0095 -0.2064 -0.0197 -0.2365 0.1179 81 O23 2py -0.5222 -2.3513 -0.3340 -0.0834 0.4635 0.0077 -1.5240 0.0145 -0.3004 0.1425 82 O23 2pz -0.0303 0.0086 0.0019 0.0103 0.0038 -0.0008 0.0033 0.0010 -0.0085 -0.0168 83 O23 2pz 0.2181 -0.0686 -0.0544 0.0485 -0.0471 0.0696 -0.0058 -0.0109 0.0925 0.1924 84 O23 2pz -0.3621 0.6442 0.0314 0.4006 -0.0126 0.0867 -0.0456 1.2251 -0.3208 -0.4972 85 O23 3d2- -0.0042 -0.0395 -0.0123 -0.0024 0.0091 -0.0028 -0.0088 0.0021 -0.0149 0.0073 86 O23 3d1- 0.0102 0.0010 -0.0051 0.0104 -0.0043 0.0053 -0.0044 0.0141 0.0177 0.0345 87 O23 3d0 -0.0077 0.0111 -0.0024 0.0017 -0.0169 -0.0111 -0.0057 -0.0024 0.0038 -0.0033 88 O23 3d1+ -0.0110 0.0042 0.0077 0.0090 0.0082 -0.0130 0.0029 0.0198 0.0097 0.0196 89 O23 3d2+ 0.0147 0.0156 -0.0161 -0.0004 0.0023 -0.0080 -0.0312 -0.0021 0.0087 -0.0047 90 N12 1s 0.0352 0.0392 0.0117 -0.0219 -0.0212 -0.0179 0.0605 0.1389 -0.0031 -0.0015 91 N12 2px -0.1685 0.0016 0.0513 0.0057 -0.0214 0.0449 0.0934 0.0927 0.0000 -0.0011 92 N12 2px 0.5558 0.0404 -0.2441 0.0129 0.0813 -0.1306 -0.5866 -0.5381 0.0186 -0.0677 93 N12 2py 0.0320 -0.0860 -0.0109 -0.0036 0.0137 0.0017 -0.0150 0.0281 0.0028 0.0003 94 N12 2py -0.1310 0.4273 0.0271 0.1085 -0.0410 0.0801 -0.0054 -0.1935 0.0187 -0.1256 95 N12 2pz 0.0843 0.1017 0.0059 0.0248 0.0049 -0.0111 0.0291 0.0076 0.0045 0.0111 96 N12 2pz -0.1962 -0.3918 -0.0584 -0.0329 0.0474 0.1324 -0.2631 -0.1432 0.0025 -0.1258 97 N3 1s -0.0366 -0.0117 -0.0118 -0.0242 -0.0245 -0.0086 -0.0452 -0.1522 -0.0010 0.0013 98 N3 2px -0.0007 0.1223 0.0140 -0.0034 -0.0304 0.0244 0.0154 0.0282 -0.0001 -0.0035 99 N3 2px -0.0932 -0.4318 -0.0690 -0.0668 0.0285 -0.0489 -0.2392 -0.2423 -0.0157 0.0792 100 N3 2pz -0.0178 0.0209 -0.0108 -0.0038 -0.0121 0.0034 -0.0304 -0.0666 0.0015 0.0042 101 N3 2pz -0.0614 -0.0208 0.0888 0.0408 0.1007 -0.0154 0.2468 0.3898 -0.0018 -0.0531 102 N45 1s -0.0431 0.0638 -0.0097 0.0260 -0.0161 0.0014 0.0787 -0.1195 0.0177 -0.0024 103 N45 2px -0.5398 0.0553 0.0689 0.0013 0.0010 -0.0024 0.0935 -0.0877 0.0032 -0.0020 104 N45 2px 1.2286 -0.0297 -0.2444 -0.0609 0.0514 -0.0440 -0.6198 0.4448 0.0529 0.0397 105 N45 2py 0.0383 -0.0450 -0.0109 0.0047 0.0123 0.0018 -0.0101 -0.0077 0.0027 -0.0047 106 N45 2py -0.1393 0.2144 0.0934 -0.1137 0.0093 -0.0419 -0.0955 0.1104 0.1030 0.0741 107 N45 2pz -0.2669 -0.0210 0.0060 0.0341 0.0042 -0.0183 -0.0284 0.0153 -0.0037 0.0090 108 N45 2pz 0.5664 0.1278 -0.0591 -0.0296 -0.1058 0.0472 0.2114 -0.1363 -0.0397 -0.0795 109 N6 1s 0.0670 0.0347 0.0047 0.0188 -0.0011 -0.0137 -0.0945 0.1332 0.0075 0.0016 110 N6 2px -0.2618 0.0884 0.0221 -0.0002 0.0004 -0.0142 0.0315 -0.0411 -0.0019 0.0009 111 N6 2px 0.5580 -0.2902 -0.0541 0.0647 0.0111 -0.0228 -0.3251 0.2394 -0.0592 -0.0334 112 N6 2pz 0.3281 -0.1206 -0.0108 0.0147 -0.0178 0.0238 0.0574 -0.0434 -0.0013 0.0048 113 N6 2pz -0.8095 0.3453 0.0398 0.0072 0.0517 -0.1570 -0.3692 0.2929 -0.0236 -0.0383 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1714 0.0401 0.0702 2 FE1 1s 0.1819 0.0495 0.0912 3 FE1 1s -0.1137 -0.0466 -0.0850 4 FE1 1s 0.4919 0.1612 0.4114 5 FE1 1s -9.0217 1.6363 -6.8038 6 FE1 1s -0.9779 -0.1978 -5.0396 7 FE1 2px 0.0172 0.0017 0.0020 8 FE1 2px 0.0144 0.0012 0.0017 9 FE1 2px -0.0131 -0.0004 -0.0014 10 FE1 2px 0.0715 0.0203 0.0202 11 FE1 2px 0.2955 -0.1939 -0.0115 12 FE1 2pz 0.0577 -0.0152 0.0018 13 FE1 2pz 0.0452 -0.0130 0.0018 14 FE1 2pz -0.0376 0.0134 -0.0034 15 FE1 2pz 0.0777 -0.0031 0.1164 16 FE1 2pz 4.2042 -0.4501 3.7839 17 FE1 3d0 -0.0021 0.0002 -0.0008 18 FE1 3d0 0.0101 -0.0094 0.0018 19 FE1 3d0 0.1714 0.1623 0.2248 20 FE1 3d1+ 0.0002 -0.0003 0.0000 21 FE1 3d1+ -0.0027 0.0009 0.0011 22 FE1 3d1+ -0.0746 0.0443 -0.0088 23 FE1 3d2+ -0.0012 0.0001 -0.0006 24 FE1 3d2+ 0.0085 -0.0004 0.0031 25 FE1 3d2+ -0.0074 -0.0283 -0.0326 26 FE1 4f0 0.0013 -0.0010 -0.0002 27 FE1 4f1+ -0.0005 0.0003 0.0002 28 FE1 4f2+ 0.0004 -0.0002 -0.0001 29 FE1 4f3+ 0.0029 -0.0010 0.0007 30 FE2 1s -0.0705 0.0390 -0.0269 31 FE2 1s -0.0804 0.0507 -0.0396 32 FE2 1s 0.0559 -0.0512 0.0428 33 FE2 1s -0.4990 0.1926 -0.3521 34 FE2 1s 8.8453 0.3131 7.1147 35 FE2 1s 1.1318 -1.7297 4.7200 36 FE2 2px -0.0025 0.0054 0.0034 37 FE2 2px -0.0023 0.0048 0.0026 38 FE2 2px 0.0031 -0.0050 -0.0016 39 FE2 2px -0.0009 0.0568 0.0079 40 FE2 2px -0.3422 -0.0077 -0.0136 41 FE2 2pz 0.0333 0.0097 0.0063 42 FE2 2pz 0.0272 0.0072 0.0060 43 FE2 2pz -0.0267 -0.0047 -0.0093 44 FE2 2pz 0.0905 -0.0830 0.1183 45 FE2 2pz 4.2704 -0.2986 3.8614 46 FE2 3d0 0.0015 0.0000 0.0019 47 FE2 3d0 -0.0103 -0.0100 -0.0115 48 FE2 3d0 -0.0980 0.2155 -0.1114 49 FE2 3d1+ -0.0003 0.0007 -0.0004 50 FE2 3d1+ 0.0016 -0.0034 0.0024 51 FE2 3d1+ -0.0725 0.0241 -0.0088 52 FE2 3d2+ -0.0007 -0.0001 -0.0004 53 FE2 3d2+ 0.0036 0.0006 0.0022 54 FE2 3d2+ -0.0897 -0.0160 -0.0099 55 FE2 4f0 0.0011 0.0008 0.0001 56 FE2 4f1+ 0.0002 0.0003 0.0000 57 FE2 4f2+ 0.0006 0.0001 0.0001 58 FE2 4f3+ -0.0022 -0.0013 -0.0005 59 H1 1s 0.0030 0.0077 0.0005 60 H1 1s -0.0521 -0.1660 -0.0413 61 H23 1s 0.0031 0.0144 -0.0014 62 H23 1s 0.0205 -0.2174 -0.0302 63 O1 1s 0.0119 -0.0253 -0.0005 64 O1 1s 0.0403 -0.0409 0.0034 65 O1 2px -0.0026 0.0031 -0.0009 66 O1 2px 0.0221 0.0026 0.0116 67 O1 2px 0.0876 0.4906 0.1035 68 O1 2pz -0.0029 -0.0007 0.0031 69 O1 2pz 0.0285 0.0044 -0.0181 70 O1 2pz 0.3099 -0.0494 0.5845 71 O1 3d0 0.0001 -0.0014 -0.0004 72 O1 3d1+ 0.0042 0.0010 -0.0022 73 O1 3d2+ -0.0006 -0.0014 -0.0009 74 O23 1s -0.0032 -0.0688 -0.0150 75 O23 1s -0.0040 -0.1483 -0.0376 76 O23 2px -0.0012 -0.0019 -0.0008 77 O23 2px 0.0015 -0.0085 -0.0011 78 O23 2px -0.0173 -0.2068 -0.0745 79 O23 2py 0.0010 -0.0062 0.0004 80 O23 2py -0.0035 0.0117 -0.0084 81 O23 2py 0.1018 -0.5301 -0.0650 82 O23 2pz -0.0043 -0.0015 0.0064 83 O23 2pz 0.0496 0.0073 -0.0387 84 O23 2pz 1.0780 -0.2114 1.1605 85 O23 3d2- -0.0030 -0.0035 -0.0018 86 O23 3d1- 0.0006 -0.0039 0.0046 87 O23 3d0 0.0004 -0.0016 0.0000 88 O23 3d1+ -0.0015 -0.0012 0.0013 89 O23 3d2+ -0.0029 0.0030 -0.0004 90 N12 1s 0.1741 -0.0747 -0.0075 91 N12 2px 0.0215 -0.0228 -0.0176 92 N12 2px -0.0710 0.1494 0.1199 93 N12 2py 0.0296 -0.0331 -0.0269 94 N12 2py -0.1207 0.2140 0.1684 95 N12 2pz 0.0964 -0.0238 0.0076 96 N12 2pz -0.5670 0.0972 -0.1416 97 N3 1s 0.0960 -0.0306 0.0058 98 N3 2px -0.0024 0.0149 0.0104 99 N3 2px 0.0134 -0.0868 -0.0879 100 N3 2pz 0.0596 -0.0128 0.0055 101 N3 2pz -0.2899 0.0367 -0.0842 102 N45 1s -0.1515 -0.0849 -0.0165 103 N45 2px -0.0166 -0.0260 0.0070 104 N45 2px 0.0895 0.1802 -0.0450 105 N45 2py -0.0229 -0.0395 0.0127 106 N45 2py 0.0975 0.2626 -0.0798 107 N45 2pz 0.0728 0.0269 0.0097 108 N45 2pz -0.4942 -0.1063 -0.1522 109 N6 1s -0.0520 -0.0411 -0.0085 110 N6 2px 0.0065 0.0244 -0.0088 111 N6 2px -0.0074 -0.1498 0.0517 112 N6 2pz 0.0293 0.0063 0.0084 113 N6 2pz -0.2021 -0.0242 -0.0856 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9841 1.9738 1.9715 1.9708 1.9639 1.0968 1 FE1 2py 0.0668 0.0345 -0.0003 0.0809 0.0017 -0.0079 0.0074 0.0124 -0.0043 -0.0004 2 FE1 2py 0.4388 0.2273 -0.0018 0.5380 0.0115 -0.0539 0.0508 0.0854 -0.0301 -0.0030 3 FE1 2py 0.2269 0.1154 0.0162 0.3055 0.0016 -0.0203 0.0239 0.0405 -0.0115 -0.0025 4 FE1 2py 0.0291 -0.0102 0.0038 -0.0084 0.0292 0.0092 -0.0327 -0.0543 0.0708 -0.0010 5 FE1 2py 0.1335 0.0974 -0.1051 -0.1791 -0.0518 -0.0067 0.0044 0.0028 -0.0241 0.0019 6 FE1 3d2- 0.0103 0.0098 -0.0231 -0.0176 0.0016 0.0180 0.0233 0.0417 -0.0199 -0.0008 7 FE1 3d2- 0.0192 0.0142 -0.0248 -0.0266 -0.0017 0.0177 0.0137 0.0249 -0.0162 0.0016 8 FE1 3d2- 0.0373 0.0002 -0.0474 -0.0417 0.0720 -0.0497 0.0038 0.0064 0.0177 0.0061 9 FE1 3d1- 0.0116 0.0176 -0.0312 -0.0257 -0.0010 -0.0310 0.0254 0.0441 -0.0075 -0.1637 10 FE1 3d1- 0.0259 0.0249 -0.0363 -0.0397 -0.0031 -0.0229 0.0139 0.0230 -0.0126 -0.0549 11 FE1 3d1- 0.1158 0.0857 -0.0890 -0.1597 -0.0598 0.0018 0.0236 0.0376 -0.0636 0.0139 12 FE1 4f3- 0.0002 0.0002 -0.0002 -0.0003 0.0000 0.0000 0.0014 -0.0007 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0011 -0.0009 -0.0018 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0242 -0.0798 -0.0487 0.0153 -0.0559 -0.0062 -0.0007 -0.0005 0.0149 -0.0003 16 FE2 2py 0.1593 -0.5275 -0.3240 0.1019 -0.3767 -0.0430 -0.0046 -0.0032 0.1038 -0.0024 17 FE2 2py 0.0803 -0.2703 -0.1544 0.0532 -0.2024 -0.0131 0.0000 -0.0001 0.0332 0.0012 18 FE2 2py 0.0461 -0.0191 -0.0208 -0.0422 0.0589 0.0259 0.0132 0.0382 -0.1344 0.0106 19 FE2 2py 0.0066 -0.1016 -0.0394 0.0393 0.2548 -0.0401 -0.0161 -0.0208 0.0412 0.0005 20 FE2 3d2- 0.0019 -0.0073 -0.0131 0.0064 0.0369 0.0464 -0.0070 0.0021 0.1026 -0.7271 21 FE2 3d2- -0.0004 -0.0121 -0.0112 0.0086 0.0428 0.0299 -0.0051 -0.0008 0.0632 -0.1743 22 FE2 3d2- 0.0635 0.0088 -0.0597 -0.0689 0.0539 0.0083 -0.0019 0.0121 0.0329 0.0139 23 FE2 3d1- 0.0028 0.0107 0.0267 -0.0060 -0.0611 0.0509 -0.0027 -0.0109 -0.1190 -0.5110 24 FE2 3d1- 0.0009 0.0195 0.0252 -0.0082 -0.0723 0.0332 0.0014 -0.0022 -0.0710 -0.1232 25 FE2 3d1- 0.0307 0.0855 0.0001 -0.0717 -0.1800 0.0550 0.0126 0.0377 -0.0977 0.0203 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0017 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0004 -0.0012 0.0005 -0.0025 0.0015 0.0003 0.0008 0.0022 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0008 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0004 29 H23 1s -0.0451 0.0414 -0.1447 0.0479 0.0373 0.0659 -0.1260 -0.2412 -0.1665 0.0029 30 H23 1s -0.0833 0.0002 0.0651 0.0946 -0.1084 0.0359 -0.0528 -0.0939 -0.0889 -0.0012 31 O1 2py 0.0275 -0.0187 0.0002 -0.0036 0.0169 0.4670 0.3577 -0.0640 0.0509 0.0580 32 O1 2py 0.0134 -0.0150 0.0069 0.0071 0.0033 0.3838 0.3012 -0.0536 0.0460 0.0505 33 O1 2py -0.0822 -0.0025 0.0860 0.0865 -0.1155 0.0979 0.0855 -0.0165 -0.0057 0.0000 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0017 0.0043 -0.0002 0.0012 0.0007 35 O1 3d1- 0.0005 0.0009 0.0000 -0.0004 -0.0005 -0.0023 -0.0019 0.0004 -0.0004 0.0005 36 O23 1s 0.2764 -0.2195 0.4899 -0.1585 -0.0054 -0.0250 -0.0353 -0.0730 -0.0699 -0.0077 37 O23 1s -0.3969 0.2635 -0.5130 0.2528 -0.0855 0.0943 0.0729 0.1565 0.0847 0.0211 38 O23 2px -0.0369 0.0200 0.0369 -0.0142 -0.0430 -0.4432 0.6394 -0.1338 0.1792 -0.0545 39 O23 2px -0.0438 0.0217 0.0266 -0.0008 -0.0506 -0.3612 0.5347 -0.1107 0.1426 -0.0455 40 O23 2px 0.0142 0.0083 -0.0028 -0.0245 -0.0020 -0.0892 0.1334 -0.0480 0.0311 0.0041 41 O23 2py -0.0106 0.0052 0.0603 -0.0313 -0.0494 0.1004 -0.0618 0.6687 0.3199 0.0268 42 O23 2py -0.0498 0.0154 0.0604 0.0122 -0.0926 0.0887 -0.0531 0.5627 0.2607 0.0270 43 O23 2py -0.1363 -0.0024 0.1606 0.1330 -0.2116 0.0421 -0.0287 0.1294 0.0260 0.0054 44 O23 2pz -0.0408 -0.0776 -0.0640 0.0127 0.0938 -0.0660 0.2384 0.3754 -0.6469 -0.0290 45 O23 2pz -0.0519 -0.0954 -0.0401 0.0423 0.1199 -0.0655 0.1939 0.3015 -0.5126 -0.0253 46 O23 2pz 0.1077 0.1321 -0.0746 -0.1768 -0.2031 0.0504 0.0639 0.1041 -0.1503 0.0079 47 O23 3d2- -0.0096 0.0071 -0.0166 0.0059 0.0010 0.0063 -0.0103 -0.0097 -0.0080 0.0006 48 O23 3d1- -0.0017 -0.0050 0.0009 0.0019 0.0043 -0.0007 -0.0003 -0.0047 -0.0007 -0.0009 49 O23 3d0 0.0007 -0.0009 0.0082 -0.0021 -0.0036 -0.0011 0.0049 0.0107 0.0130 -0.0005 50 O23 3d1+ -0.0017 -0.0039 0.0001 0.0016 0.0030 0.0021 -0.0034 0.0007 -0.0011 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0098 -0.0036 -0.0010 -0.0024 -0.0006 0.0122 0.0057 0.0004 52 N12 1s 0.0738 0.0434 -0.0602 -0.0922 -0.0038 -0.0103 0.0038 0.0052 -0.0069 0.0011 53 N12 2px -0.1842 -0.1068 0.1506 0.2342 0.0073 0.0257 -0.0062 -0.0116 0.0143 -0.0042 54 N12 2px -0.1833 -0.1048 0.1554 0.2338 -0.0056 0.0335 -0.0134 -0.0125 0.0111 -0.0103 55 N12 2py -0.3137 -0.1820 0.2580 0.3996 0.0117 0.0429 -0.0172 -0.0214 0.0288 -0.0086 56 N12 2py -0.3978 -0.2295 0.3201 0.5042 0.0180 0.0486 -0.0146 -0.0214 0.0339 -0.0212 57 N12 2pz -0.2624 -0.1518 0.2146 0.3333 0.0099 0.0308 -0.0121 -0.0168 0.0204 -0.0086 58 N12 2pz -0.3088 -0.1843 0.2508 0.3966 0.0290 0.0371 -0.0205 -0.0288 0.0497 -0.0170 59 N3 2py 0.0024 0.0014 -0.0012 -0.0027 -0.0004 -0.0006 0.0000 -0.0023 0.0021 -0.0007 60 N3 2py -0.0401 -0.0249 0.0248 0.0499 0.0155 -0.0039 -0.0003 0.0043 0.0062 -0.0018 61 N45 1s 0.0143 -0.0450 -0.0285 0.0057 0.1230 -0.0150 -0.0031 -0.0031 0.0292 -0.0027 62 N45 2px -0.0366 0.1100 0.0700 -0.0118 -0.3096 0.0371 0.0086 0.0040 -0.0661 0.0024 63 N45 2px -0.0508 0.1014 0.0810 0.0062 -0.3024 0.0240 0.0099 0.0031 -0.0716 0.0049 64 N45 2py -0.0625 0.1874 0.1193 -0.0205 -0.5290 0.0604 0.0114 0.0130 -0.1217 0.0113 65 N45 2py -0.0827 0.2468 0.1500 -0.0269 -0.6799 0.0738 0.0140 0.0174 -0.1383 0.0130 66 N45 2pz 0.0519 -0.1545 -0.0981 0.0164 0.4339 -0.0438 -0.0089 -0.0065 0.0949 -0.0116 67 N45 2pz 0.0368 -0.1749 -0.0931 0.0416 0.4756 -0.0828 -0.0167 -0.0330 0.1264 -0.0111 68 N6 2py 0.0005 -0.0018 -0.0011 0.0000 0.0044 -0.0020 0.0024 0.0007 -0.0032 0.0036 69 N6 2py 0.0036 0.0315 0.0029 -0.0179 -0.0683 0.0153 0.0012 0.0040 -0.0040 0.0020 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0035 0.9988 0.9083 0.0210 0.0191 0.0179 0.0134 0.0091 0.0068 0.0062 1 FE1 2py 0.0003 0.0015 -0.0001 0.0082 0.0078 0.0176 -0.0006 -0.0342 0.0123 -0.0328 2 FE1 2py 0.0024 0.0111 -0.0005 0.0658 0.0648 0.1453 -0.0047 -0.3033 0.1125 -0.3060 3 FE1 2py -0.0026 -0.0055 -0.0020 -0.0209 -0.0047 -0.0353 0.0025 0.1785 -0.0905 0.2414 4 FE1 2py -0.0048 -0.0311 0.0410 -0.0222 -0.1851 -0.3687 0.0113 0.3453 -0.0682 0.5974 5 FE1 2py 0.0209 0.0542 -0.0062 0.0105 0.0264 0.0180 0.0030 0.0486 0.1181 -0.0467 6 FE1 3d2- -0.8541 -0.1967 0.1088 0.0823 -0.0168 -0.0274 -0.0054 0.1679 -0.1686 -0.3358 7 FE1 3d2- -0.2598 -0.0505 0.0279 -0.0636 -0.0081 0.0059 0.0048 -0.2229 0.2156 0.6247 8 FE1 3d2- 0.0170 0.0430 0.0396 0.0857 0.0205 0.0413 -0.0068 -0.0540 0.1368 -0.0040 9 FE1 3d1- 0.1645 -0.8504 -0.0715 -0.0616 0.0399 -0.0248 0.0044 0.1066 0.3849 -0.1782 10 FE1 3d1- 0.0595 -0.2646 -0.0248 0.0261 -0.0612 0.0064 -0.0045 -0.1544 -0.6958 0.4011 11 FE1 3d1- 0.0344 0.0985 -0.0503 -0.0389 0.1181 0.2047 -0.0035 -0.0651 -0.0460 -0.2757 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0100 0.0000 -0.0003 -0.0002 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 -0.0003 0.0013 -0.0002 0.0051 0.0035 -0.0024 14 FE1 4f1- 0.0000 0.0002 -0.0002 -0.0024 0.0023 0.0060 0.0002 0.0021 0.0141 -0.0094 15 FE2 2py -0.0003 0.0001 0.0023 0.0170 -0.0057 -0.0201 0.0001 -0.0319 0.0223 0.0194 16 FE2 2py -0.0022 0.0010 0.0166 0.1372 -0.0459 -0.1650 0.0007 -0.2796 0.2030 0.1790 17 FE2 2py -0.0031 -0.0005 -0.0079 -0.0391 0.0183 0.0430 0.0023 0.1773 -0.1584 -0.1407 18 FE2 2py 0.0208 0.0314 -0.0467 -0.3122 0.1047 0.5071 -0.0347 0.3896 -0.3120 -0.4582 19 FE2 2py 0.0032 -0.0112 0.0651 0.0633 -0.0282 -0.0015 -0.0091 0.1174 0.0432 -0.0050 20 FE2 3d2- -0.1000 0.1605 -0.5031 0.0780 0.0177 0.1015 -0.0007 0.1474 0.0073 0.2878 21 FE2 3d2- -0.0242 0.0319 -0.1064 -0.0757 -0.0177 -0.0958 0.0007 -0.2310 -0.0499 -0.5412 22 FE2 3d2- 0.0187 0.0301 0.0372 -0.0463 0.0045 -0.1128 -0.0179 -0.1092 0.0891 -0.0756 23 FE2 3d1- 0.0860 0.0508 0.7408 0.0704 -0.0184 0.0121 -0.0047 -0.1135 -0.2799 -0.0281 24 FE2 3d1- 0.0227 0.0116 0.1623 -0.0500 0.0225 -0.0191 0.0068 0.1962 0.5502 0.0874 25 FE2 3d1- 0.0081 0.0408 -0.1216 -0.2199 0.0660 0.2095 -0.0297 0.0217 -0.0744 -0.2602 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0006 0.0001 0.0009 0.0104 -0.0009 0.0002 -0.0002 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0040 -0.0006 -0.0028 -0.0004 -0.0112 0.0045 -0.0001 28 FE2 4f1- -0.0003 -0.0001 -0.0005 -0.0015 -0.0017 -0.0052 -0.0008 0.0089 0.0126 -0.0041 29 H23 1s -0.0099 -0.0372 -0.0450 -0.0545 -0.5385 0.2062 -0.0085 -0.1705 -0.1020 0.0105 30 H23 1s -0.0297 -0.0649 -0.0794 -0.1170 -0.6566 0.2516 -0.0185 -0.1413 -0.0558 0.0164 31 O1 2py 0.0488 -0.0305 -0.0067 0.6303 -0.0939 0.1740 -0.5660 0.1962 0.0512 -0.0212 32 O1 2py 0.0452 -0.0320 -0.0078 -0.3748 0.0736 -0.1281 0.5389 -0.2457 -0.1407 0.0294 33 O1 2py -0.0108 -0.0412 -0.0437 -0.1748 0.0398 -0.0503 0.3401 -0.1955 -0.1570 0.0405 34 O1 3d2- 0.0015 -0.0008 -0.0001 0.0135 0.0074 -0.0022 0.0409 -0.0576 -0.1119 0.0183 35 O1 3d1- -0.0014 0.0004 0.0002 0.0087 -0.0043 -0.0083 -0.0038 0.0042 0.0491 0.1765 36 O23 1s -0.0385 -0.0671 -0.0776 0.1797 -0.3554 0.1308 -0.0068 -1.1078 -0.0123 -0.0474 37 O23 1s 0.0670 0.1073 0.0990 -0.1286 0.2617 -0.0144 -0.0083 -0.2460 0.1317 -0.0830 38 O23 2px -0.0243 0.0662 0.0635 -0.7789 -0.4330 0.0116 -0.8997 0.0121 0.1002 0.0008 39 O23 2px -0.0193 0.0756 0.0608 0.3937 0.0370 0.1126 0.8419 0.0915 0.1018 -0.0561 40 O23 2px 0.0059 0.0384 0.0278 0.2266 -0.0371 0.0529 0.5334 -0.0057 0.0879 -0.0234 41 O23 2py 0.0550 0.0529 0.0967 0.0153 -0.9621 0.4150 0.5190 0.4271 0.2449 -0.0737 42 O23 2py 0.0578 0.0657 0.0906 -0.1309 0.2239 -0.1042 -0.4968 -0.3458 -0.0627 0.0057 43 O23 2py -0.0097 -0.0151 -0.0433 -0.0754 0.0513 -0.0404 -0.3309 -0.4418 -0.1713 0.0236 44 O23 2pz 0.0476 0.1008 -0.1656 0.2018 -0.4402 -1.0921 0.0005 0.1085 -0.0760 -0.2364 45 O23 2pz 0.0484 0.0978 -0.1371 -0.0547 0.2561 0.6004 0.0073 -0.1317 0.0924 0.0931 46 O23 2pz 0.0310 0.0953 -0.1009 -0.1842 0.2274 0.2960 0.0095 -0.1874 0.0989 0.1268 47 O23 3d2- -0.0002 -0.0039 -0.0038 -0.0002 -0.0555 0.0204 -0.0445 -0.1279 -0.1880 0.0416 48 O23 3d1- -0.0020 -0.0049 0.0042 0.0035 -0.0108 -0.0175 0.0046 0.0340 0.0023 0.1041 49 O23 3d0 -0.0016 0.0022 0.0034 -0.0070 0.0374 -0.0381 0.0001 -0.0985 0.2253 -0.0498 50 O23 3d1+ 0.0005 -0.0031 0.0020 -0.0101 -0.0001 0.0013 -0.0098 0.0174 -0.0589 -0.1493 51 O23 3d2+ 0.0018 0.0014 0.0023 0.0125 0.0438 -0.0168 -0.0698 0.0010 -0.0215 0.0006 52 N12 1s 0.0064 0.0194 -0.0014 0.0160 0.0042 0.0233 -0.0009 -0.0356 0.0221 -0.0393 53 N12 2px -0.0270 -0.0548 0.0034 -0.0367 -0.0108 -0.0465 0.0105 0.0482 -0.0425 0.1334 54 N12 2px -0.0307 -0.0915 -0.0089 -0.0433 -0.0390 -0.0456 -0.0124 0.0078 -0.1574 0.1500 55 N12 2py -0.0357 -0.1005 0.0053 -0.0581 -0.0290 -0.0984 -0.0015 0.1085 -0.1235 0.2149 56 N12 2py -0.0696 -0.1881 0.0078 -0.0404 -0.0617 -0.0825 0.0087 -0.1015 -0.1971 0.3379 57 N12 2pz -0.0254 -0.0841 0.0028 -0.0358 -0.0196 -0.0641 0.0023 0.0857 -0.1108 0.1592 58 N12 2pz -0.0588 -0.1541 0.0193 -0.0285 -0.0864 -0.1369 0.0022 -0.0330 -0.1309 0.3441 59 N3 2py 0.0054 -0.0027 -0.0003 0.0031 -0.0050 -0.0084 0.0047 0.0126 -0.0232 -0.0080 60 N3 2py -0.0085 -0.0143 0.0110 0.0125 0.0057 0.0008 -0.0088 -0.0578 0.0364 0.0358 61 N45 1s 0.0019 -0.0016 0.0295 0.0296 -0.0126 -0.0242 0.0002 -0.0311 0.0547 0.0355 62 N45 2px -0.0075 0.0037 -0.0820 -0.0630 0.0201 0.0407 0.0104 0.0398 -0.1197 -0.1058 63 N45 2px -0.0133 -0.0040 -0.0993 -0.0136 0.0075 0.0755 0.0100 0.0083 -0.1115 -0.0248 64 N45 2py -0.0120 0.0072 -0.1431 -0.1087 0.0439 0.1020 -0.0070 0.0868 -0.2289 -0.1582 65 N45 2py -0.0204 0.0135 -0.2205 -0.0827 0.0166 0.0736 -0.0108 -0.1192 -0.1545 -0.1505 66 N45 2pz 0.0112 -0.0049 0.1147 0.0671 -0.0278 -0.0716 0.0005 -0.0733 0.1850 0.1142 67 N45 2pz 0.0102 -0.0213 0.1788 0.1871 -0.0492 -0.1272 0.0178 0.0686 0.1500 0.2131 68 N6 2py 0.0005 0.0003 -0.0002 0.0014 0.0041 0.0158 0.0059 0.0093 -0.0108 0.0129 69 N6 2py 0.0013 0.0100 -0.0222 -0.0284 0.0014 -0.0304 -0.0031 -0.0674 0.0174 -0.0547 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0054 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0237 -0.0129 -0.0503 -0.0323 0.0040 0.0139 -0.0023 -0.0016 0.0008 -0.0282 2 FE1 2py 0.2220 -0.1245 -0.4840 -0.3224 0.0421 0.1385 -0.0162 -0.0133 0.0092 -0.3077 3 FE1 2py -0.1847 0.1050 0.4523 0.3600 -0.0479 -0.1609 0.0312 0.0217 -0.0104 0.3741 4 FE1 2py -0.2618 0.0637 0.6043 -0.2244 -0.5473 -0.2102 0.1770 0.0828 0.0158 -0.4183 5 FE1 2py -0.1866 -0.0994 0.1813 -0.0290 0.2828 0.0641 -0.0343 -0.0147 0.0000 0.0035 6 FE1 3d2- 0.0004 -0.3365 0.0857 0.0587 -0.0270 0.0356 0.0061 -0.0013 0.0043 -0.1606 7 FE1 3d2- 0.0879 0.6963 -0.1681 -0.1038 -0.0432 -0.0550 -0.0404 -0.0109 -0.0112 0.3811 8 FE1 3d2- 0.0135 0.0280 -0.1071 0.0643 0.0047 0.0268 -0.0252 -0.0236 0.0073 -0.2923 9 FE1 3d1- -0.3239 -0.0109 -0.1543 -0.0472 -0.0254 -0.0368 0.0266 0.0144 -0.0016 0.0860 10 FE1 3d1- 0.6881 0.1338 0.2623 0.1360 -0.1091 0.1268 -0.1092 -0.0580 0.0008 -0.1892 11 FE1 3d1- -0.0160 -0.0596 -0.0729 0.2040 0.1235 0.0607 0.0751 0.0466 -0.0061 0.3733 12 FE1 4f3- -0.0001 0.0001 0.0005 -0.0002 0.0009 0.0005 0.0009 0.0019 -0.0581 -0.0002 13 FE1 4f2- -0.0029 0.0122 -0.0010 0.0260 -0.0156 0.0087 -0.0271 -0.0133 -0.0023 0.0554 14 FE1 4f1- 0.0194 -0.0009 0.0153 0.0583 -0.0055 0.0331 -0.0463 -0.0253 -0.0005 -0.0549 15 FE2 2py -0.0137 -0.0399 0.0338 -0.0251 -0.0120 -0.0131 -0.0102 -0.0041 -0.0005 0.0161 16 FE2 2py -0.1261 -0.3759 0.3178 -0.2472 -0.1177 -0.1376 -0.0984 -0.0384 -0.0053 0.1766 17 FE2 2py 0.1064 0.3346 -0.3091 0.2812 0.1278 0.1608 0.1275 0.0519 0.0064 -0.2115 18 FE2 2py 0.1954 0.4216 -0.3958 -0.2373 0.1657 0.4555 0.2600 0.1381 0.0045 0.3926 19 FE2 2py 0.1927 0.0605 -0.1847 -0.0249 0.0088 -0.3507 -0.1165 -0.0563 -0.0010 -0.0740 20 FE2 3d2- -0.0311 -0.2506 -0.2441 0.0460 -0.0388 -0.0240 -0.0169 -0.0002 -0.0019 0.1131 21 FE2 3d2- -0.0119 0.5501 0.5319 -0.0798 0.0583 0.1709 0.0323 -0.0052 0.0041 -0.2733 22 FE2 3d2- -0.0016 -0.0472 0.0841 0.0588 -0.0136 -0.0087 -0.0726 -0.0196 -0.0062 0.2449 23 FE2 3d1- -0.3644 0.1336 -0.1367 0.0374 -0.0451 0.0392 -0.0210 -0.0072 -0.0010 0.0570 24 FE2 3d1- 0.7878 -0.3390 0.2090 -0.1207 0.1549 -0.2795 0.0723 0.0306 0.0038 -0.1372 25 FE2 3d1- -0.0190 0.1020 0.0173 -0.2107 0.0779 0.1756 -0.0642 -0.0146 -0.0072 0.3431 26 FE2 4f3- 0.0004 0.0001 0.0058 -0.0040 0.0015 -0.0002 0.0291 -0.0611 -0.0100 -0.0105 27 FE2 4f2- -0.0096 -0.0150 0.0105 -0.0268 -0.0038 -0.0357 0.0000 0.0093 0.0039 0.0376 28 FE2 4f1- -0.0020 0.0170 -0.0224 0.0487 -0.0133 0.0127 -0.0379 -0.0040 0.0036 0.0079 29 H23 1s -0.0645 -0.1733 -0.0133 -0.3837 0.0539 -0.0719 0.0396 0.0187 -0.0011 0.0262 30 H23 1s -0.0444 -0.1031 0.0166 -0.2383 -0.0351 0.0222 0.0823 0.0393 0.0000 0.0359 31 O1 2py 0.0175 0.1857 0.0763 -0.0567 0.0019 0.0257 -0.0730 0.0148 0.0608 0.0100 32 O1 2py -0.0244 -0.3351 -0.1387 0.1622 -0.0052 -0.0414 0.1286 -0.0297 -0.1092 -0.0218 33 O1 2py -0.0108 -0.1653 -0.0595 0.0768 -0.1025 0.1109 -0.0596 0.0940 0.1285 0.0486 34 O1 3d2- -0.0184 -0.2022 -0.0997 0.2308 -0.0870 0.1220 -0.4122 0.1854 0.4245 0.0991 35 O1 3d1- -0.1318 0.0078 -0.0999 0.0033 0.0462 0.1209 -0.1449 0.3994 -0.3502 -0.7116 36 O23 1s -0.0212 0.0294 0.0087 0.5373 0.4602 -0.5072 0.5157 0.2784 0.0247 -0.0467 37 O23 1s -0.0387 -0.0780 0.0533 0.2075 0.4493 -0.5805 0.6684 0.3616 0.0345 -0.0867 38 O23 2px -0.0093 -0.1921 -0.0702 0.1838 -0.0597 0.0370 -0.0775 0.0538 0.1117 -0.0219 39 O23 2px -0.0104 0.1100 0.1049 -0.5374 0.1447 -0.1601 0.2022 -0.0658 -0.1968 0.0479 40 O23 2px -0.0213 0.0700 0.0378 -0.1006 -0.0064 0.0185 -0.0325 0.2080 0.2336 0.0002 41 O23 2py 0.0246 0.0630 0.0318 0.1838 -0.1003 0.1276 -0.1428 -0.1304 -0.0742 -0.0099 42 O23 2py -0.0726 -0.5126 -0.0964 -0.5728 0.2409 -0.3728 0.3576 0.2846 0.1337 0.0271 43 O23 2py -0.0666 -0.2030 -0.0589 -0.0252 -0.2148 0.2186 0.1530 -0.0587 -0.1389 0.1010 44 O23 2pz -0.0377 0.1294 -0.3962 -0.0403 -0.0271 -0.0356 0.0093 0.0076 -0.0023 0.0910 45 O23 2pz -0.4071 -0.2121 0.7339 0.0694 -0.0269 0.0677 0.0045 -0.0098 0.0079 -0.3373 46 O23 2pz -0.6112 -0.3625 1.0118 0.0156 -0.1042 -0.0483 -0.0243 0.0051 -0.0076 0.2658 47 O23 3d2- -0.0581 -0.1570 -0.0392 -0.6277 -0.0379 0.1285 -0.3271 -0.5705 -0.4587 0.0755 48 O23 3d1- 0.2982 0.1030 -0.4920 -0.0350 0.2568 0.2521 0.2499 -0.3849 0.3648 -0.2084 49 O23 3d0 0.0600 0.1955 0.0607 0.2706 -0.0864 0.2692 -0.9090 -0.4603 -0.0357 -0.1084 50 O23 3d1+ 0.3268 0.0523 -0.1685 -0.0261 0.0920 0.0149 -0.3431 0.7064 -0.6378 0.6348 51 O23 3d2+ 0.0105 -0.1511 -0.0932 0.6302 -0.0743 0.0505 0.3208 -0.5344 -0.7604 0.0805 52 N12 1s 0.0443 0.0130 -0.0422 -0.0203 -0.2421 -0.0211 0.0227 0.0105 0.0008 -0.0127 53 N12 2px -0.0610 0.0292 0.0811 0.0211 0.3757 0.0288 -0.0499 -0.0223 -0.0032 0.0410 54 N12 2px 0.1785 0.1610 0.0203 -0.0277 -0.6687 -0.0599 0.1275 0.0935 -0.0778 0.0546 55 N12 2py -0.0782 0.0175 0.1658 0.0440 0.6596 0.0556 -0.0878 -0.0412 -0.0028 0.0290 56 N12 2py 0.3466 0.2903 0.0328 -0.0316 -1.2073 -0.0965 0.1611 0.0603 0.0525 -0.1009 57 N12 2pz -0.0511 0.0036 0.1495 0.0489 0.5377 0.0519 -0.0710 -0.0334 -0.0023 0.0155 58 N12 2pz 0.2701 0.2537 0.0349 -0.0812 -1.0037 -0.0905 0.0894 0.0357 0.0084 -0.2614 59 N3 2py 0.0127 -0.0151 0.0107 0.0017 0.0037 0.0025 -0.0011 -0.0003 0.0001 -0.0194 60 N3 2py 0.0170 0.0072 -0.0018 0.0044 -0.0258 0.0026 -0.0459 -0.0096 -0.0448 -0.0999 61 N45 1s -0.0044 -0.0446 0.0483 -0.0191 -0.0099 0.2365 0.0637 0.0318 0.0012 0.0411 62 N45 2px -0.0095 0.1304 -0.0621 0.0196 0.0198 -0.3420 -0.1048 -0.0551 -0.0019 -0.0746 63 N45 2px -0.1397 0.1073 0.0647 -0.0191 -0.0466 0.6633 0.3093 0.0497 0.0167 0.0379 64 N45 2py -0.0558 0.2121 -0.1403 0.0397 0.0306 -0.5984 -0.1876 -0.0949 -0.0036 -0.1066 65 N45 2py -0.2587 0.1930 0.1429 -0.0292 -0.0714 1.2826 0.3698 0.2383 0.0035 0.2402 66 N45 2pz 0.0540 -0.1733 0.1362 -0.0422 -0.0200 0.5043 0.1578 0.0794 0.0030 0.0852 67 N45 2pz 0.2064 -0.1930 -0.1172 0.0818 0.0206 -0.9756 -0.2383 -0.1246 -0.0023 -0.3317 68 N6 2py -0.0193 -0.0072 -0.0169 0.0023 -0.0020 -0.0069 -0.0034 -0.0015 -0.0001 0.0107 69 N6 2py -0.0078 0.0069 0.0102 0.0010 0.0048 0.0462 -0.0211 -0.0614 0.0024 0.0869 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0024 0.0023 0.0022 0.0021 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0155 -0.0482 0.0307 0.0441 -0.0181 -0.0146 0.0053 0.0178 0.0011 -0.0145 2 FE1 2py 0.1678 -0.5486 0.3500 0.5364 -0.2193 -0.1717 0.0619 0.2201 0.0095 -0.2144 3 FE1 2py -0.2127 0.6767 -0.4292 -0.6880 0.2933 0.2456 -0.0889 -0.3016 -0.0228 0.4018 4 FE1 2py 0.0917 -0.1299 0.0248 0.5467 -0.0230 -0.4527 0.1704 0.2956 0.1703 -1.5825 5 FE1 2py 0.0951 -0.0331 0.0081 0.0850 0.0429 -0.0280 0.0131 -0.0230 0.0150 -0.0557 6 FE1 3d2- 0.1405 0.1061 -0.0529 -0.0480 0.0022 0.0261 -0.0090 -0.0407 0.0141 -0.1253 7 FE1 3d2- -0.3336 -0.3304 0.1749 0.1392 -0.0475 -0.0594 0.0200 0.1125 -0.0463 0.5045 8 FE1 3d2- 0.1780 0.1543 -0.0663 -0.0597 0.0245 0.1379 -0.0532 -0.0779 -0.0534 -0.1782 9 FE1 3d1- -0.0894 0.0495 -0.0289 -0.0498 0.0239 -0.0146 0.0058 0.0122 0.0090 -0.2116 10 FE1 3d1- 0.2137 -0.2251 0.1392 0.1447 -0.1223 0.0527 -0.0210 -0.0259 -0.0345 0.8422 11 FE1 3d1- -0.1068 -0.1108 0.1268 -0.0775 -0.0188 0.0952 -0.0327 0.0160 -0.0477 -0.5292 12 FE1 4f3- 0.0005 -0.0062 0.0001 -0.0015 0.0020 0.3441 0.9361 -0.0012 -0.0039 0.0000 13 FE1 4f2- -0.0740 -0.1780 0.1086 0.1696 -0.1378 0.6557 -0.2423 -0.6106 0.0312 -0.1143 14 FE1 4f1- 0.0914 -0.4434 0.4412 -0.6234 0.4234 0.0027 -0.0059 -0.0320 0.0032 -0.0506 15 FE2 2py 0.0216 -0.0123 0.0121 -0.0343 -0.0704 0.0058 -0.0021 0.0131 -0.0030 0.0110 16 FE2 2py 0.2371 -0.1324 0.1365 -0.4031 -0.8342 0.0730 -0.0269 0.1694 -0.0548 0.1586 17 FE2 2py -0.2978 0.1661 -0.1812 0.5018 1.0502 -0.1186 0.0439 -0.2349 0.1100 -0.2850 18 FE2 2py 0.2473 0.0804 0.1150 -0.3760 -0.4533 0.3908 -0.1450 0.2244 -0.4413 0.9078 19 FE2 2py 0.0839 0.0254 0.0078 -0.0820 -0.0300 0.0203 -0.0106 -0.0103 0.0036 0.0736 20 FE2 3d2- 0.1998 0.0379 0.0244 0.0713 0.0965 0.0019 -0.0002 -0.0283 0.0128 0.0581 21 FE2 3d2- -0.4885 -0.1350 -0.0463 -0.1995 -0.3185 -0.0213 0.0056 0.0851 -0.0224 -0.1973 22 FE2 3d2- 0.2987 0.0912 0.0344 0.1337 0.1186 -0.0819 0.0388 -0.0330 0.1445 -0.3655 23 FE2 3d1- 0.1195 -0.0063 0.0311 -0.0316 -0.0668 -0.0143 0.0053 0.0019 0.0343 -0.0828 24 FE2 3d1- -0.2924 0.0777 -0.1052 0.1033 0.2837 0.0669 -0.0246 -0.0167 -0.1309 0.3061 25 FE2 3d1- 0.2733 0.0372 0.1060 -0.0349 0.0269 0.1174 -0.0386 0.0093 -0.0497 -0.1123 26 FE2 4f3- -0.0646 0.2822 0.4243 0.0335 -0.1129 -0.3924 0.1430 -0.4689 -0.5658 -0.0191 27 FE2 4f2- 0.1101 -0.1499 -0.2493 0.0098 0.1385 0.3107 -0.1183 0.3079 -0.7926 -0.0920 28 FE2 4f1- 0.1128 -0.4877 -0.6141 -0.0814 -0.0718 -0.3667 0.1312 -0.4274 -0.0711 0.0252 29 H23 1s -0.1488 0.0376 -0.0594 -0.0417 0.1211 0.0038 -0.0013 -0.0527 0.0073 -0.0610 30 H23 1s -0.1050 0.1578 -0.0179 0.1347 -0.0803 0.0266 -0.0065 0.2045 -0.0946 0.3383 31 O1 2py -0.0849 -0.0274 0.0173 0.0076 -0.0538 -0.0073 0.0128 0.0450 -0.0230 -0.0301 32 O1 2py 0.1705 0.0483 -0.0325 -0.0267 0.1194 0.0155 -0.0182 -0.1140 0.0504 0.0936 33 O1 2py -0.3162 -0.0851 -0.0118 -0.0433 -0.0156 -0.0003 -0.0338 -0.0121 0.0364 0.1941 34 O1 3d2- -0.5967 -0.0856 -0.0028 -0.0098 -0.0628 -0.0398 0.0447 0.1256 -0.0930 -0.0432 35 O1 3d1- -0.1122 0.0818 -0.0634 -0.1445 -0.0925 0.0821 -0.0551 -0.0350 -0.0696 0.1392 36 O23 1s 0.3388 0.5478 -0.2840 -0.0303 0.5599 0.0546 -0.0168 -0.1172 -0.0686 -0.5149 37 O23 1s 0.5662 0.7166 -0.3613 -0.0205 0.6454 0.0373 -0.0096 -0.0159 -0.1826 -0.8349 38 O23 2px 0.0904 -0.0414 0.0453 -0.0018 -0.0474 -0.0058 0.0187 -0.0390 0.0235 0.0064 39 O23 2px -0.2197 0.2187 -0.1463 0.0272 0.1741 0.0199 -0.0250 0.1139 -0.0940 -0.1768 40 O23 2px 0.1642 0.1614 -0.0670 0.0482 0.1173 0.0228 -0.0589 0.0069 0.0438 -0.3153 41 O23 2py -0.0014 -0.1484 0.0825 0.0071 -0.1921 -0.0183 -0.0033 0.0522 0.0204 -0.0413 42 O23 2py -0.0576 0.5039 -0.2783 0.0037 0.5482 0.0535 -0.0056 -0.0685 -0.0885 -0.1350 43 O23 2py -0.3498 0.1473 -0.0868 -0.0163 0.1345 0.0502 0.0171 -0.0845 0.0280 -0.1308 44 O23 2pz 0.0272 -0.0460 0.0742 0.0528 0.0814 0.0783 -0.0283 0.0008 -0.0812 0.2818 45 O23 2pz -0.0757 0.1502 -0.2076 -0.1085 -0.1853 -0.3163 0.1159 0.0234 0.3101 -1.2991 46 O23 2pz 0.0550 -0.1841 0.1033 0.4304 0.2217 -0.1927 0.0860 0.0025 0.1498 -1.2353 47 O23 3d2- -0.3908 0.1336 -0.1995 -0.0906 0.3416 0.0001 -0.0310 -0.0863 0.0084 -0.1740 48 O23 3d1- -0.0354 0.3550 -0.2604 -0.6609 -0.4229 0.1226 -0.0163 -0.0164 0.0369 -0.6277 49 O23 3d0 0.5302 0.2745 -0.0329 0.1101 0.0520 0.0367 -0.0121 0.0417 -0.0169 -0.0590 50 O23 3d1+ 0.0848 0.1452 -0.0257 -0.2135 -0.1500 -0.0884 -0.0125 -0.0114 0.0475 -0.5284 51 O23 3d2+ -0.4297 -0.2234 0.0519 0.0438 -0.2550 -0.0442 -0.0367 0.2413 -0.0604 0.0511 52 N12 1s -0.0030 0.0391 -0.0256 -0.0349 0.0152 0.0056 -0.0020 -0.0151 0.0026 0.0209 53 N12 2px -0.0191 -0.0922 0.0516 0.0771 -0.0307 -0.0184 0.0092 0.0332 -0.0039 -0.0569 54 N12 2px -0.0648 -0.0302 0.0200 0.0299 -0.0269 -0.0338 0.0558 0.0471 0.0185 -0.0739 55 N12 2py 0.0115 -0.1608 0.0956 0.1498 -0.0619 -0.0475 0.0150 0.0669 -0.0027 -0.1676 56 N12 2py 0.0099 0.0356 -0.0201 0.0260 0.0225 -0.0365 -0.0070 0.0083 0.0187 0.1227 57 N12 2pz 0.0216 -0.1259 0.0761 0.1027 -0.0465 -0.0249 0.0083 0.0414 -0.0058 -0.1022 58 N12 2pz 0.0437 0.0381 -0.0368 0.0098 0.0134 -0.0551 0.0184 0.0261 0.0140 -0.0058 59 N3 2py 0.0202 -0.0001 0.0017 0.0064 -0.0039 -0.0054 0.0038 0.0056 0.0032 -0.0194 60 N3 2py 0.0594 0.0459 -0.0279 -0.0162 0.0327 0.0328 0.0110 -0.0353 -0.0065 0.1417 61 N45 1s 0.0120 0.0048 -0.0044 0.0184 0.0419 0.0005 -0.0005 -0.0094 -0.0041 0.0135 62 N45 2px -0.0471 -0.0197 0.0125 -0.0514 -0.0975 0.0004 -0.0012 0.0218 0.0029 -0.0037 63 N45 2px -0.0697 -0.0103 0.0108 -0.0377 -0.0766 0.0258 -0.0128 0.0245 -0.0994 0.1588 64 N45 2py -0.0266 -0.0307 0.0274 -0.0940 -0.1853 0.0148 -0.0043 0.0478 -0.0059 0.0252 65 N45 2py 0.0914 0.0221 -0.0077 -0.0339 -0.0283 0.0541 -0.0214 0.0330 -0.0439 0.0367 66 N45 2pz 0.0099 0.0287 -0.0222 0.0680 0.1388 0.0017 -0.0007 -0.0292 -0.0042 -0.0079 67 N45 2pz -0.1714 0.0024 -0.0356 0.0373 0.0629 -0.0511 0.0167 -0.0368 0.0806 -0.1124 68 N6 2py 0.0273 0.0025 0.0045 -0.0025 -0.0088 0.0046 -0.0026 0.0027 -0.0159 0.0151 69 N6 2py 0.1035 0.0355 0.0109 0.0154 0.0437 -0.0177 0.0085 -0.0327 0.0122 -0.1189 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0016 -0.0042 0.0032 0.0036 -0.0004 -0.0012 0.0016 -0.0021 -0.0012 -0.0009 2 FE1 2py -0.0033 -0.0572 0.0462 0.0382 -0.0404 -0.0430 0.0468 -0.0630 -0.0436 0.0125 3 FE1 2py 0.0074 0.0921 -0.1479 -0.0598 0.0682 0.0865 -0.0912 0.1293 0.0864 -0.0110 4 FE1 2py 0.0987 0.3989 1.6922 -0.0442 -0.1479 -0.4784 -0.0043 -0.1780 -0.0553 -0.1642 5 FE1 2py -0.0460 -0.0864 -0.0942 0.0559 -0.0151 -0.1350 -0.0366 0.0356 0.0133 0.0258 6 FE1 3d2- 0.0330 -0.0105 -0.0093 -0.0383 0.0224 -0.0853 -0.0151 0.0223 0.0133 0.0203 7 FE1 3d2- -0.1728 -0.0430 -0.0716 0.2119 -0.0833 0.3478 0.0992 -0.1290 -0.0878 -0.0666 8 FE1 3d2- 0.6507 -0.1410 -0.5799 -0.4267 0.2611 -1.0191 -0.2383 0.3577 0.2282 0.0452 9 FE1 3d1- 0.0810 0.0467 0.0648 -0.0413 -0.0046 0.0593 -0.0111 0.0149 0.0145 -0.0213 10 FE1 3d1- -0.3457 -0.3358 -0.3967 0.2701 -0.0006 -0.2147 0.1160 -0.1420 -0.1210 0.0888 11 FE1 3d1- 0.3964 0.0261 -0.9848 -0.2041 0.1358 1.2419 -0.1234 0.4045 0.2160 0.2336 12 FE1 4f3- -0.0004 -0.0014 -0.0010 -0.0003 -0.0024 0.0020 -0.0207 -0.0012 -0.0169 0.0046 13 FE1 4f2- 0.0067 0.0582 0.1199 -0.0264 -0.0396 0.0076 -0.0017 -0.0086 -0.0004 0.0038 14 FE1 4f1- 0.0129 0.0753 0.0744 -0.0558 0.0127 -0.0389 -0.0059 -0.0012 0.0002 -0.0071 15 FE2 2py 0.0087 -0.0031 -0.0054 -0.0007 0.0004 0.0013 0.0016 -0.0014 -0.0013 -0.0039 16 FE2 2py 0.1669 -0.0568 -0.0515 -0.0281 -0.0177 0.0715 0.0416 -0.0298 -0.0282 0.0885 17 FE2 2py -0.3134 0.0706 0.1276 0.0981 0.0255 -0.1433 -0.0883 0.0636 0.0610 -0.1576 18 FE2 2py 1.3984 0.6895 -0.8706 -1.1779 -0.1029 0.5800 0.0983 0.1226 -0.0034 0.4729 19 FE2 2py -0.0285 -0.1627 0.0342 0.0367 -0.0942 0.1475 -0.0515 0.1358 0.1035 0.4184 20 FE2 3d2- 0.1073 -0.0094 0.0366 -0.0166 0.0856 0.0513 -0.0108 0.0283 0.0154 0.0104 21 FE2 3d2- -0.4669 -0.0639 -0.1394 0.1606 -0.3493 -0.2116 0.0667 -0.1452 -0.0856 -0.0036 22 FE2 3d2- 0.3842 -0.3019 0.6902 -0.0274 1.2778 0.6274 -0.2369 0.3818 0.2873 -0.3422 23 FE2 3d1- -0.2252 -0.0606 -0.0126 0.0347 0.0304 0.0411 0.0130 -0.0056 -0.0072 0.0308 24 FE2 3d1- 0.9124 0.4119 0.0614 -0.2783 -0.1092 -0.1647 -0.1033 0.0955 0.0771 -0.1317 25 FE2 3d1- -0.5622 0.1700 -0.8291 -0.8153 0.7205 1.2239 0.3125 -0.1325 -0.1524 -0.1275 26 FE2 4f3- -0.0145 -0.0064 0.0084 0.0051 0.0083 0.0010 0.0102 -0.0054 0.0224 0.0079 27 FE2 4f2- -0.1139 -0.0962 0.0480 0.0899 0.0533 -0.0122 -0.0079 0.0071 0.0148 0.0028 28 FE2 4f1- 0.0477 0.0780 0.0011 -0.0769 0.0218 0.0226 0.0001 0.0080 0.0025 -0.0004 29 H23 1s -0.0170 1.4323 -0.2343 1.0867 0.3062 -0.0562 -0.3146 0.3715 0.2456 0.1505 30 H23 1s -0.7830 1.0195 1.0927 -2.6768 -0.3195 -0.1380 -0.5989 0.7450 0.5801 -0.6044 31 O1 2py 0.0638 0.0421 0.0271 -0.0658 0.2583 -0.0347 0.0993 0.0282 -0.1115 -0.2204 32 O1 2py -0.1901 -0.1545 -0.1165 0.2556 -0.6699 0.0888 -0.2477 -0.0413 0.2765 0.6425 33 O1 2py -0.3791 0.1431 -0.1106 0.3041 -0.0712 0.0333 0.3355 0.0488 -0.4981 -0.6759 34 O1 3d2- 0.0987 0.0750 0.0615 -0.1020 -0.0404 0.0309 0.0212 -0.0741 -0.0060 -0.0090 35 O1 3d1- 0.0568 0.0049 -0.0387 -0.0231 0.0482 0.1020 -0.0234 0.0119 -0.0296 -0.0019 36 O23 1s 1.1994 0.3182 0.2895 -0.2781 -0.0299 0.1972 0.6010 -0.7564 -0.5321 -0.1049 37 O23 1s 1.9215 0.6410 0.5014 -0.3246 -0.1163 0.4428 1.3761 -1.7491 -1.2366 -0.1431 38 O23 2px -0.0567 -0.3305 -0.1550 0.3569 -0.2679 0.0319 0.1667 0.0841 -0.1868 0.2998 39 O23 2px 0.4099 1.3511 0.5922 -1.1321 0.7647 -0.1098 -0.5111 -0.0594 0.5553 -0.9115 40 O23 2px 0.4929 0.1139 0.2748 -0.4400 0.0541 -0.1519 0.0216 1.1531 -0.2052 0.8012 41 O23 2py 0.0483 -0.4749 -0.2662 0.4572 0.2175 0.0134 0.1674 -0.3548 -0.1222 -0.0707 42 O23 2py 0.2911 2.0050 0.9167 -1.3813 -0.4097 -0.0669 -0.6313 1.1290 0.4976 0.1164 43 O23 2py 0.1501 0.5228 0.0504 -0.2647 0.7459 -0.1782 -0.3846 -0.1050 0.5175 -1.1117 44 O23 2pz 0.2026 0.1327 -0.5389 -0.1840 -0.0041 0.0480 0.0615 -0.0210 -0.0464 -0.0715 45 O23 2pz -0.7853 -0.3750 1.8364 0.6260 -0.0310 -0.2790 -0.1852 0.0264 0.1355 0.1560 46 O23 2pz -0.4666 0.2314 -0.5783 -0.1310 0.7636 0.9737 0.2197 -0.1967 -0.2287 -1.0430 47 O23 3d2- 0.4741 -0.6004 0.1106 -0.3420 -0.1881 0.0500 0.1139 -0.0861 -0.0965 0.0380 48 O23 3d1- -0.2787 0.0018 0.0479 0.0020 -0.0042 -0.0302 0.0321 -0.0146 0.0276 -0.0452 49 O23 3d0 0.1009 0.6179 0.0516 0.0883 -0.0559 -0.0003 -0.0977 0.1198 0.0744 0.1221 50 O23 3d1+ -0.2264 -0.0112 0.0668 0.0266 -0.0592 -0.1281 -0.0566 -0.0088 -0.0612 -0.0273 51 O23 3d2+ -0.1621 0.4297 0.0174 0.0817 0.0254 0.0064 0.0072 0.0583 -0.0314 0.0165 52 N12 1s -0.0311 0.0038 -0.0023 0.0207 -0.0203 0.0166 0.0098 -0.0018 0.0010 0.0021 53 N12 2px 0.0561 -0.0195 -0.1521 -0.0808 0.1530 -0.4658 0.5245 0.4123 0.2462 0.1871 54 N12 2px -0.1315 0.0953 0.2447 0.0788 -0.0383 0.1159 0.5575 0.1462 0.1637 0.2269 55 N12 2py 0.0920 0.0257 0.1200 -0.0379 0.0883 -0.1507 -0.2472 -0.3553 -0.2675 0.1845 56 N12 2py -0.1635 0.0703 0.4005 0.1281 0.0170 -0.0595 -0.0727 -0.4804 -0.3890 0.0999 57 N12 2pz 0.0773 -0.0950 -0.2822 0.0253 -0.1359 0.5027 -0.1428 0.3023 0.2519 -0.3227 58 N12 2pz -0.1379 0.0071 0.2367 0.0839 -0.2192 -0.0955 -0.0112 -0.0508 0.0341 -0.4119 59 N3 2py -0.0095 0.0527 0.2604 0.0787 -0.1226 0.2028 0.4622 -0.0188 -0.0039 -0.1888 60 N3 2py 0.0262 -0.0118 0.0689 0.0253 0.0279 -0.2192 0.3580 -0.0373 0.0289 -0.2735 61 N45 1s -0.0285 0.0033 -0.0084 0.0213 -0.0322 -0.0075 -0.0048 0.0019 -0.0021 -0.0090 62 N45 2px 0.0376 -0.0762 0.1575 0.0374 0.2937 0.1751 -0.1112 0.5177 -0.5007 0.2051 63 N45 2px 0.0440 0.1276 -0.1620 -0.0133 -0.3414 -0.1627 -0.0302 0.2372 -0.5332 0.3065 64 N45 2py 0.1418 0.0452 -0.0569 -0.1112 0.1212 0.1232 0.1611 -0.3103 0.2149 0.2794 65 N45 2py -0.1278 0.1575 -0.3579 -0.2358 -0.1040 0.1078 0.2957 -0.4022 0.0363 0.2588 66 N45 2pz -0.0897 0.1392 -0.1745 -0.2370 0.2266 0.3257 0.2243 -0.1455 -0.1901 0.4458 67 N45 2pz 0.0116 -0.0674 0.1938 0.1510 -0.0564 -0.2298 0.0060 0.0417 -0.0073 0.5763 68 N6 2py 0.0379 0.0802 -0.1450 -0.0734 -0.2131 -0.0906 0.0679 0.0135 -0.4272 -0.2213 69 N6 2py -0.0984 -0.0442 -0.0269 -0.0930 0.2404 0.1869 0.0146 0.0603 -0.2972 -0.3009 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py 0.0009 0.0053 0.0033 0.0090 -0.0070 -0.0032 -0.0067 -0.0038 -0.0316 -0.0196 2 FE1 2py -0.0197 -0.1134 -0.0558 -0.2069 0.0664 0.0091 0.0003 -0.0040 0.0065 0.0107 3 FE1 2py 0.0361 0.2135 0.1157 0.4780 -0.1519 -0.0215 -0.0081 0.0025 -0.0412 -0.0524 4 FE1 2py -0.2178 -0.8578 -0.9837 -2.1555 0.9971 -0.1619 -0.0488 -0.1937 0.1729 0.4822 5 FE1 2py -0.1463 -0.6291 -0.1710 -0.5459 0.4481 -0.5246 0.2354 0.4755 0.2019 -0.2507 6 FE1 3d2- 0.0125 0.0267 0.0008 -0.0277 -0.0511 -0.0598 0.0023 0.0057 0.0173 -0.0017 7 FE1 3d2- -0.0653 -0.1605 0.0169 0.1584 0.2876 0.3640 -0.0155 -0.0439 -0.0925 0.0096 8 FE1 3d2- 0.1574 0.4467 -0.2559 0.0419 -2.2429 -2.1254 0.0019 0.2180 -0.0125 -0.2008 9 FE1 3d1- 0.0027 0.0252 0.0082 0.0115 0.0294 0.0340 0.0084 0.0174 0.0114 -0.0071 10 FE1 3d1- -0.0227 -0.1566 -0.0300 -0.0364 -0.1952 -0.1458 -0.0471 -0.0994 -0.0813 0.0290 11 FE1 3d1- 0.0066 0.0390 1.0264 2.0362 1.2113 0.9437 0.0825 0.0524 0.4411 -0.3858 12 FE1 4f3- -0.0224 0.0076 0.0014 -0.0020 -0.0019 -0.0006 0.0210 -0.0056 -0.0020 0.0018 13 FE1 4f2- 0.0107 0.0124 0.0039 -0.0685 0.0165 0.0036 0.0024 0.0079 -0.0104 0.0065 14 FE1 4f1- -0.0021 -0.0042 -0.0096 -0.0472 -0.0018 0.0027 -0.0047 -0.0168 0.0098 0.0105 15 FE2 2py -0.0024 -0.0057 -0.0110 -0.0010 0.0104 -0.0053 -0.0038 0.0005 -0.0366 -0.0017 16 FE2 2py 0.0538 0.0785 0.1989 0.0095 -0.0850 0.0170 0.0021 -0.0041 0.0063 -0.0107 17 FE2 2py -0.1040 -0.1443 -0.4493 -0.0125 0.2008 -0.0359 -0.0108 0.0062 -0.0491 0.0326 18 FE2 2py 0.4175 0.6373 2.0796 0.5985 -1.1363 -0.0721 0.0065 -0.1644 0.2836 -0.3833 19 FE2 2py 0.2833 0.4616 0.5813 0.0881 -0.4108 -0.4685 -0.0065 0.2676 -0.1737 0.3281 20 FE2 3d2- -0.0065 -0.0336 0.0266 -0.0101 0.0450 -0.0560 0.0019 0.0052 0.0114 0.0118 21 FE2 3d2- 0.0398 0.1704 -0.1568 0.0354 -0.2518 0.3426 -0.0111 -0.0400 -0.0601 -0.0670 22 FE2 3d2- -0.1512 -0.3185 0.3283 0.0159 2.1586 -1.8984 0.0133 0.3098 -0.1896 0.2706 23 FE2 3d1- 0.0104 0.0122 0.0201 0.0028 0.0269 -0.0189 -0.0025 -0.0103 -0.0051 -0.0161 24 FE2 3d1- -0.0624 -0.1061 -0.0960 0.0087 -0.1779 0.0748 0.0167 0.0613 0.0531 0.0880 25 FE2 3d1- 0.1606 0.0744 2.2825 0.4402 0.9014 -0.6932 0.0450 0.1425 -0.3750 -0.5887 26 FE2 4f3- -0.0260 0.0081 -0.0006 0.0000 0.0002 -0.0002 -0.0199 0.0070 0.0040 -0.0014 27 FE2 4f2- -0.0063 0.0224 -0.0559 0.0151 0.0220 0.0000 -0.0061 -0.0103 0.0091 0.0078 28 FE2 4f1- 0.0003 -0.0014 0.0346 -0.0012 -0.0071 0.0044 -0.0014 -0.0114 0.0119 -0.0069 29 H23 1s 0.0268 0.1389 -0.0415 0.1581 0.0179 -0.6575 0.2051 0.5738 0.1965 0.1197 30 H23 1s -0.1619 -0.2814 -0.4517 0.3667 0.0366 0.8233 -0.9477 -2.4968 -0.7483 -0.4620 31 O1 2py -0.2323 0.1215 0.0440 -0.0605 -0.0459 0.0255 0.0081 0.0319 -0.0169 -0.0012 32 O1 2py 0.6188 -0.3408 -0.2048 0.2863 0.1620 0.0732 -0.0349 -0.1523 0.1180 0.0121 33 O1 2py -1.5572 0.6193 -0.4161 0.5099 -0.0791 2.2658 -0.0395 -0.2165 -0.1499 -0.0860 34 O1 3d2- 0.1195 -0.0399 0.1172 -0.1575 -0.0100 -0.1014 0.0093 0.0242 -0.0190 -0.0006 35 O1 3d1- 0.0008 -0.0142 0.0967 0.0614 0.1187 0.0002 0.0461 -0.0136 -0.0099 0.0068 36 O23 1s 0.1233 0.0152 0.9944 -1.3692 -0.1916 0.5246 0.0665 0.0435 -0.0276 -0.0151 37 O23 1s 0.3104 0.0338 2.3839 -3.2940 -0.4388 1.0883 0.2959 0.4548 -0.0293 0.0133 38 O23 2px -0.2843 0.0278 0.0174 0.0168 0.0368 0.0267 -0.0200 -0.0547 0.0103 -0.0060 39 O23 2px 0.7792 -0.0600 0.0828 -0.2543 -0.1468 -0.3229 0.0519 0.1590 -0.0894 0.0096 40 O23 2px -2.1333 0.3672 0.3612 -0.2187 0.0401 -2.0717 -0.5161 -1.2092 -0.1732 -0.1630 41 O23 2py 0.1845 -0.0121 0.0180 -0.0520 -0.0227 0.1311 -0.0054 -0.0336 -0.0142 -0.0106 42 O23 2py -0.4994 0.0386 0.0203 0.0130 0.0540 -0.5141 -0.0205 -0.0052 0.0784 0.0332 43 O23 2py 1.0422 -0.2178 -0.9845 0.9955 -0.0323 1.2257 -0.9963 -2.7074 -0.6251 -0.4365 44 O23 2pz -0.1228 -0.4179 0.1170 0.1352 -0.0899 -0.0175 0.0046 0.0071 0.0119 -0.0316 45 O23 2pz 0.3300 1.2031 -0.7322 -0.7854 0.5344 0.0727 -0.0291 -0.0235 -0.0588 0.2117 46 O23 2pz -1.3173 -4.0107 -0.1065 -0.1663 3.7066 -0.0304 0.1607 0.1885 0.1209 0.0825 47 O23 3d2- -0.0857 -0.0142 0.0530 -0.0735 0.0078 0.1038 0.0049 0.0050 0.0285 0.0070 48 O23 3d1- -0.0520 -0.1393 -0.0945 -0.0857 0.1338 -0.0043 -0.0389 0.0270 0.0134 -0.0045 49 O23 3d0 0.0161 -0.0164 0.0109 -0.0069 0.0076 0.1048 0.0099 -0.0089 0.0853 0.0184 50 O23 3d1+ -0.0183 -0.0627 -0.1704 -0.1225 -0.0626 -0.0055 0.0842 -0.0231 0.0009 0.0023 51 O23 3d2+ -0.1458 0.0509 0.1389 -0.1559 -0.0186 -0.1901 0.0062 0.0323 -0.0378 -0.0056 52 N12 1s 0.0090 0.0190 0.0433 0.0846 -0.0070 -0.0289 -0.3289 -0.6064 -0.8961 0.6892 53 N12 2px 0.2434 0.0225 0.1007 -0.0154 0.3068 0.1504 0.5725 0.0640 -0.3570 0.0116 54 N12 2px 0.3082 -0.1088 0.2188 0.0120 0.9252 0.7720 -0.8779 -0.2374 0.5067 0.0711 55 N12 2py -0.1363 -0.1045 0.1277 0.4758 -0.0385 -0.1462 -0.3067 0.1347 -0.1219 -0.0118 56 N12 2py -0.2330 -0.2940 -0.0200 -0.0978 0.2009 0.0445 0.3633 -0.3767 0.0273 0.2246 57 N12 2pz 0.0040 0.1489 -0.1882 -0.3573 -0.1896 -0.0505 -0.1196 -0.3667 0.1880 0.1981 58 N12 2pz 0.0265 0.2533 -0.4309 -0.9226 -0.6449 -0.1422 0.0777 0.3784 -0.5012 -0.1072 59 N3 2py 0.0563 -0.1596 -0.0528 0.3206 -0.2668 -0.2071 0.2972 -0.1956 0.1699 0.0444 60 N3 2py 0.0749 -0.1856 -0.2311 -0.0124 -0.6755 -0.6170 -0.4254 0.3557 -0.3150 -0.0522 61 N45 1s -0.0095 -0.0298 -0.0695 -0.0197 0.0348 -0.0404 -0.0761 -0.4038 -0.4338 -1.2278 62 N45 2px 0.2878 -0.2863 -0.1076 -0.0657 -0.2931 0.1404 -0.4222 0.4185 -0.2682 -0.1215 63 N45 2px 0.3407 -0.2370 -0.2321 -0.0871 -0.8568 0.6599 0.6058 -0.7856 0.4791 0.0662 64 N45 2py -0.1486 0.2158 -0.5107 -0.0244 0.1275 -0.1809 0.2765 -0.0702 -0.1680 -0.0682 65 N45 2py -0.0510 0.3725 0.0867 0.0180 -0.2161 0.0831 -0.4152 0.0024 0.2241 -0.1803 66 N45 2pz 0.0600 0.1079 -0.4746 -0.0788 -0.1107 0.0205 0.0705 0.3427 -0.3179 0.1737 67 N45 2pz 0.0516 0.1429 -1.0457 -0.1495 -0.4631 0.0583 -0.1144 -0.4576 0.5813 0.0415 68 N6 2py 0.2147 0.2458 -0.1961 0.0589 0.3398 -0.1957 -0.2847 -0.0550 0.2684 0.0101 69 N6 2py 0.2326 0.2820 0.1953 0.1043 0.6433 -0.5346 0.4193 0.1626 -0.4799 -0.0487 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0167 -0.0409 -0.0194 0.1098 -0.0047 0.4683 1.0511 -0.3772 -0.2795 2 FE1 2py 0.0007 -0.0052 -0.0030 0.0260 0.0041 0.3171 0.7228 -0.2596 -0.2094 3 FE1 2py 0.0204 -0.0407 -0.0179 0.0832 -0.0225 -0.1810 -0.4323 0.1507 0.1584 4 FE1 2py -0.0156 -0.0933 0.0663 -0.6334 0.0817 -0.3164 0.3004 -0.6153 -0.5386 5 FE1 2py -0.0784 0.2492 0.1573 -0.0824 -0.0373 1.2296 -0.4230 1.9554 -2.7208 6 FE1 3d2- 0.0005 0.0019 -0.0006 -0.0053 -0.0021 0.0009 -0.0012 0.0014 -0.0030 7 FE1 3d2- -0.0121 0.0146 0.0286 0.0407 0.0228 0.0056 0.0073 -0.0082 0.0140 8 FE1 3d2- 0.2753 -0.6520 -1.3715 0.0224 -0.4781 -0.3567 -0.0217 -0.4354 0.6350 9 FE1 3d1- 0.0019 0.0001 0.0042 -0.0029 0.0016 -0.0010 0.0008 0.0046 -0.0019 10 FE1 3d1- -0.0164 0.0118 -0.0659 0.0245 -0.0179 0.0192 0.0009 -0.0223 0.0199 11 FE1 3d1- 0.0875 -0.0217 1.1572 0.7034 0.2026 -0.1566 -0.0974 -0.3040 0.6198 12 FE1 4f3- -0.0167 -0.0076 0.0000 -0.0004 0.0002 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0030 0.0068 -0.0082 -0.0048 0.0016 -0.0024 0.0035 -0.0024 0.0033 14 FE1 4f1- -0.0023 0.0013 0.0095 0.0025 0.0006 -0.0035 0.0005 -0.0012 -0.0003 15 FE2 2py 0.0100 -0.0300 0.0138 -0.0588 -0.0997 0.9819 -0.5504 -0.4801 0.2155 16 FE2 2py 0.0038 -0.0068 0.0050 -0.0183 -0.0258 0.6708 -0.3818 -0.3345 0.1641 17 FE2 2py 0.0043 -0.0254 0.0060 -0.0301 -0.0727 -0.3932 0.2344 0.2035 -0.1302 18 FE2 2py 0.1168 -0.2034 -0.0047 0.2891 0.5321 -0.0884 -0.4015 -0.7163 0.3693 19 FE2 2py 0.0732 0.0124 -0.1330 0.1275 0.2542 0.6663 0.9262 1.3664 3.1108 20 FE2 3d2- 0.0018 -0.0009 0.0027 0.0056 0.0028 -0.0010 0.0015 -0.0003 0.0046 21 FE2 3d2- -0.0183 0.0248 -0.0316 -0.0438 -0.0081 0.0157 -0.0028 0.0035 -0.0230 22 FE2 3d2- 0.2611 -0.6154 1.2008 0.4277 -0.5311 -0.3264 -0.1797 -0.3429 -0.7318 23 FE2 3d1- -0.0031 0.0042 0.0053 -0.0003 -0.0065 0.0012 0.0012 -0.0022 -0.0058 24 FE2 3d1- 0.0185 -0.0258 -0.0682 -0.0035 0.0441 -0.0185 -0.0107 0.0101 0.0342 25 FE2 3d1- 0.0782 -0.0447 1.1037 0.6781 0.2786 0.1205 -0.0257 0.1106 0.6713 26 FE2 4f3- -0.0194 -0.0079 -0.0011 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0006 27 FE2 4f2- -0.0003 -0.0066 -0.0075 -0.0015 -0.0018 0.0002 0.0034 0.0015 0.0031 28 FE2 4f1- -0.0009 0.0008 -0.0062 -0.0022 0.0000 -0.0010 -0.0027 -0.0012 0.0007 29 H23 1s -0.1960 0.6116 -0.0059 0.0742 -0.1924 -0.0003 0.0208 0.0677 0.0524 30 H23 1s 1.1587 -3.4260 0.0179 -0.4496 0.9889 -0.9535 -0.3792 -1.3156 -0.3733 31 O1 2py -0.0010 0.0113 -0.0039 -0.0066 0.0087 -0.0125 -0.0023 -0.0234 0.0011 32 O1 2py 0.0345 -0.0078 0.0219 0.0356 -0.0480 0.0829 0.0165 0.1684 0.0024 33 O1 2py -0.5419 0.0711 0.0372 -0.2456 0.4708 -0.5025 -0.1286 -0.9110 -0.0852 34 O1 3d2- 0.0207 0.0176 -0.0018 -0.0043 0.0066 0.0167 0.0049 0.0121 0.0006 35 O1 3d1- 0.0045 -0.0024 0.0460 0.0123 0.0001 0.0018 -0.0099 -0.0023 -0.0005 36 O23 1s -0.1567 0.3930 0.0301 -0.1479 0.3339 0.2053 0.0595 0.2063 0.0366 37 O23 1s -0.6081 1.6065 0.0958 -0.4035 0.8665 0.7940 0.2563 0.7238 0.1428 38 O23 2px -0.0011 -0.0023 0.0055 0.0095 -0.0157 0.0358 0.0098 0.0135 -0.0031 39 O23 2px 0.1289 -0.1158 -0.0256 -0.0871 0.1418 -0.1897 -0.0532 -0.1965 -0.0131 40 O23 2px 0.0837 -2.6118 -0.0345 0.0713 -0.1049 -0.8911 -0.3085 -1.3105 -0.2559 41 O23 2py -0.0142 0.0227 0.0000 0.0037 -0.0110 0.0377 0.0133 -0.0230 -0.0028 42 O23 2py 0.0993 -0.3328 0.0080 -0.0738 0.1644 -0.1624 -0.0613 -0.0013 -0.0128 43 O23 2py 1.5220 -3.2189 -0.0303 -0.4392 0.6376 -2.5621 -0.7926 -4.1153 -0.6678 44 O23 2pz 0.0025 0.0100 -0.0450 0.0544 0.0312 0.0017 -0.0034 -0.0018 0.0080 45 O23 2pz -0.0231 -0.0336 0.2719 -0.4411 -0.2301 -0.0446 0.1465 0.0263 -0.0825 46 O23 2pz -0.0755 0.3152 1.0781 1.3913 0.4538 0.1272 -0.4882 0.1518 -2.7226 47 O23 3d2- -0.0221 -0.0072 0.0021 -0.0012 0.0093 0.0071 0.0008 0.0192 0.0034 48 O23 3d1- -0.0095 0.0168 0.0098 -0.0030 -0.0042 0.0034 -0.0156 0.0024 -0.0453 49 O23 3d0 -0.0223 0.0572 0.0076 -0.0114 0.0264 -0.0006 -0.0002 -0.0044 0.0013 50 O23 3d1+ 0.0000 0.0107 -0.0456 -0.0159 -0.0066 -0.0002 0.0036 0.0047 -0.0236 51 O23 3d2+ -0.0413 -0.0119 -0.0018 -0.0020 0.0061 0.0157 0.0053 0.0037 0.0005 52 N12 1s -0.3034 0.4942 -0.1514 -0.1218 -0.0047 0.0786 -0.0407 0.1525 -0.2485 53 N12 2px -0.4192 -0.2200 -0.3788 0.0220 -0.0576 -0.0220 -0.0034 -0.0143 -0.0065 54 N12 2px 0.6964 0.5099 1.1671 -0.0388 0.2321 0.0382 0.0733 -0.0454 0.0692 55 N12 2py 0.2296 0.1533 0.0155 -0.5183 0.1700 0.0598 0.0281 0.0678 -0.1095 56 N12 2py -0.4594 -0.2049 -0.0980 1.0920 -0.3691 -0.3933 -0.0044 -0.5851 0.5300 57 N12 2pz -0.0718 0.1256 0.2737 0.5259 -0.1572 0.0532 -0.0317 0.0771 -0.0503 58 N12 2pz 0.0907 -0.2507 -0.9030 -1.3399 0.2713 -0.3197 0.2120 -0.5146 0.3665 59 N3 2py -0.2789 -0.0628 0.3459 -0.2567 0.1465 0.0492 0.0223 0.0475 -0.0327 60 N3 2py 0.5049 0.0663 -1.0911 0.5468 -0.4105 -0.2333 -0.0784 -0.2615 0.1657 61 N45 1s -0.2210 0.4441 0.1553 0.0654 0.0466 0.0156 0.0638 0.0867 0.2519 62 N45 2px -0.4666 -0.2262 0.3223 0.0719 -0.0680 -0.0245 -0.0128 -0.0204 -0.0039 63 N45 2px 0.7523 0.5491 -1.0250 -0.2649 0.2669 0.1058 -0.0239 -0.0018 -0.0753 64 N45 2py 0.2812 0.1726 0.0135 0.1845 0.4794 0.0515 -0.0068 0.0223 0.0883 65 N45 2py -0.5415 -0.2440 0.0392 -0.3999 -1.0557 -0.2804 -0.1549 -0.4066 -0.5847 66 N45 2pz 0.0859 -0.0877 0.2730 0.2475 0.4867 -0.0312 -0.0677 -0.0865 -0.0898 67 N45 2pz -0.1520 0.1559 -0.8877 -0.7123 -1.0716 0.1610 0.3631 0.5030 0.5209 68 N6 2py -0.3088 -0.0376 -0.2776 0.0502 0.3436 0.0510 0.0053 0.0305 0.0501 69 N6 2py 0.5751 -0.0167 0.9119 -0.0089 -0.8433 -0.2388 -0.0511 -0.2028 -0.2336 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1126 2.3285 0.4587 0.9311 1.8294 3.6571 0.0627 0.0314 0.0624 0.0307 2px 2.0885 2.1901 0.0000 0.0000 1.5223 3.6267 0.6057 0.3501 0.5657 1.1409 2pz 2.2640 2.4350 0.0000 0.0000 1.6108 3.2577 1.2623 1.5730 1.1546 0.5750 3d0 1.9610 1.6691 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8121 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0490 1.1130 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0919 2.1737 0.0000 0.0000 1.9097 3.2313 1.8302 -0.0148 1.7356 -0.0173 3d2- 1.0356 1.1454 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1288 1.2026 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8660 15.0839 0.4587 0.9311 6.8946 13.8176 3.7609 1.9397 3.5183 1.7293 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16596512 0.00000000 -2.55490463 Total nuclear -0.00113384 0.00000000 0.59526369 Total 0.16483128 0.00000000 -1.95964094 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.25590637 0.00000000 1.74108090 -214.23382181 0.00000000 -453.45417115 Total nuclear 184.04612900 0.00000000 -0.00002287 184.03777158 0.00000000 456.80992886 Total -29.20977737 0.00000000 1.74105802 -30.19605022 0.00000000 3.35575771 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00585619) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.58809011 0.00000000 2.61162134 119.12121695 0.00000000 -239.70930707 Total nuclear -136.37772122 0.00000000 -0.00003431 -136.39025735 0.00000000 272.76797857 Total -15.78963111 0.00000000 2.61158704 -17.26904039 0.00000000 33.05867150 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000203 -0.00000284 -0.00000081 VJTIP 0.00000278 0.00000077 0.00000355 VJTIM 0.00000205 -0.00000182 0.00000023 ATVX -0.00000963 -0.00000222 -0.00001185 AIVX -0.00000628 -0.00000165 -0.00000793 VJAIP -0.00000494 0.00000139 -0.00000355 VJAIM -0.00000445 0.00000110 -0.00000335 BVATP -0.00000035 -0.00000025 -0.00000060 BVATM -0.00000014 -0.00000101 -0.00000115 BJATP 0.00000315 -0.00000075 0.00000240 BJATM 0.00000225 -0.00000058 0.00000167 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001354 -0.00000784 -0.00002138 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13355.7115693.68 Properties 654.49 719.50 Gradients 477.65 481.18 Total time34185.5842349.00 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09493088 -0.00002138 -0.00001874 -0.00917287 1 2 1 -0.09493088 -0.00002138 2 -0.00001874 -0.00917287 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09493088 2 -0.00002006 -0.00917287 Energies and eigenvectors: -305.09493089 -305.00917287 0.99999997 -0.00023392 0.00023392 0.99999997 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3010 u220du 2ud0 -0.105652 0.011162 3017 u220du d20u 0.125008 0.015627 3019 u220du dudu 0.221460 0.049044 3020 u220du uddu 0.159762 0.025524 3022 u220du d02u -0.119134 0.014193 3025 u220du u20d 0.063164 0.003990 3027 u220du duud 0.157827 0.024909 3028 u220du udud 0.072217 0.005215 3030 u220du uudd 0.082774 0.006851 3031 u220du u02d -0.060207 0.003625 3040 u220du 0ud2 0.101052 0.010212 3115 u2dudu 2ud0 0.083902 0.007040 3122 u2dudu d20u -0.099382 0.009877 3124 u2dudu dudu -0.175983 0.030970 3125 u2dudu uddu -0.126973 0.016122 3127 u2dudu d02u 0.094703 0.008969 3130 u2dudu u20d -0.050223 0.002522 3132 u2dudu duud -0.125439 0.015735 3133 u2dudu udud -0.057388 0.003293 3135 u2dudu uudd -0.065795 0.004329 3145 u2dudu 0ud2 -0.080277 0.006444 3299 u2uddu dudu 0.055765 0.003110 3395 u202du 2ud0 0.103457 0.010703 3402 u202du d20u -0.122496 0.015005 3404 u202du dudu -0.216977 0.047079 3405 u202du uddu -0.156537 0.024504 3407 u202du d02u 0.116747 0.013630 3410 u202du u20d -0.061902 0.003832 3412 u202du duud -0.154645 0.023915 3413 u202du udud -0.070755 0.005006 3415 u202du uudd -0.081115 0.006580 3416 u202du u02d 0.059007 0.003482 3425 u202du 0ud2 -0.098995 0.009800 4968 u220ud 2ud0 0.060993 0.003720 4969 u220uu 2dd0 -0.050339 0.002534 4978 u220ud d20u -0.072093 0.005197 4980 u220ud dudu -0.127728 0.016315 4981 u220ud uddu -0.092183 0.008498 4982 u220uu dddu -0.133362 0.017786 4984 u220ud d02u 0.068706 0.004721 4989 u220uu d20d -0.062725 0.003934 4991 u220ud duud -0.091046 0.008289 4993 u220uu ddud -0.058092 0.003375 4997 u220uu dudd -0.096314 0.009276 4998 u220uu uddd -0.075416 0.005688 5001 u220uu d02d 0.059773 0.003573 5013 u220ud 0ud2 -0.058337 0.003403 5131 u2duud d20u 0.057485 0.003305 5133 u2duud dudu 0.101796 0.010363 5134 u2duud uddu 0.073477 0.005399 5135 u2duuu dddu 0.106065 0.011250 5137 u2duud d02u -0.054777 0.003000 5144 u2duud duud 0.072574 0.005267 5150 u2duuu dudd 0.076561 0.005862 5151 u2duuu uddd 0.059975 0.003597 5529 u202ud 2ud0 -0.059726 0.003567 5539 u202ud d20u 0.070645 0.004991 5541 u202ud dudu 0.125145 0.015661 5542 u202ud uddu 0.090324 0.008158 5543 u202uu dddu 0.130671 0.017075 5545 u202ud d02u -0.067331 0.004533 5550 u202uu d20d 0.061460 0.003777 5552 u202ud duud 0.089211 0.007959 5554 u202uu ddud 0.056915 0.003239 5558 u202uu dudd 0.094356 0.008903 5559 u202uu uddd 0.073897 0.005461 5562 u202uu d02d -0.058571 0.003431 5574 u202ud 0ud2 0.057150 0.003266 5937 u2uudd 2ud0 -0.070169 0.004924 5938 u2uudu 2dd0 0.057870 0.003349 5947 u2uudd d20u 0.083036 0.006895 5949 u2uudd dudu 0.147102 0.021639 5950 u2uudd uddu 0.106177 0.011274 5951 u2uudu dddu 0.153503 0.023563 5953 u2uudd d02u -0.079141 0.006263 5958 u2uudu d20d 0.072130 0.005203 5960 u2uudd duud 0.104841 0.010992 5962 u2uudu ddud 0.066728 0.004453 5965 u2uudd uudd 0.055023 0.003028 5966 u2uudu dudd 0.110798 0.012276 5967 u2uudu uddd 0.086699 0.007517 5970 u2uudu d02d -0.068740 0.004725 5982 u2uudd 0ud2 0.067134 0.004507 5983 u2uudu 0dd2 -0.055360 0.003065 11497 u2uuud dddu -0.118875 0.014131 11499 u2uuud d20d -0.055957 0.003131 11500 u2uuud ddud -0.051900 0.002694 11502 u2uuud dudd -0.085877 0.007375 11503 u2uuud uddd -0.067352 0.004536 11504 u2uuuu dddd -0.099900 0.009980 11506 u2uuud d02d 0.053329 0.002844 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.058455 0.003417 1676 u22020 2du0 -0.116852 0.013654 1680 u22020 2ud0 -0.053402 0.002852 1685 u22020 ud20 -0.062952 0.003963 1701 u22020 u20d 0.169481 0.028724 1705 u22020 udud 0.393816 0.155091 1707 u22020 uudd 0.086512 0.007484 1708 u22020 u02d -0.161201 0.025986 1713 u22020 ud02 0.060558 0.003667 1716 u22020 0du2 0.111629 0.012461 1718 u22020 0ud2 0.051029 0.002604 1719 u22020 0022 -0.053019 0.002811 1829 u2du20 2du0 0.092701 0.008593 1854 u2du20 u20d -0.134629 0.018125 1858 u2du20 udud -0.312766 0.097823 1860 u2du20 uudd -0.068644 0.004712 1861 u2du20 u02d 0.128050 0.016397 1869 u2du20 0du2 -0.088631 0.007856 2113 u2ud20 udud 0.099377 0.009876 2234 u20220 2200 0.057133 0.003264 2237 u20220 2du0 0.114211 0.013044 2241 u20220 2ud0 0.052192 0.002724 2246 u20220 ud20 0.061506 0.003783 2262 u20220 u20d -0.165834 0.027501 2266 u20220 udud -0.385352 0.148496 2268 u20220 uudd -0.084650 0.007166 2269 u20220 u02d 0.157779 0.024894 2274 u20220 ud02 -0.059244 0.003510 2277 u20220 0du2 -0.109208 0.011926 2280 u20220 0022 0.051883 0.002692 3009 u220du d2u0 0.109802 0.012056 3011 u220du u2d0 -0.063355 0.004014 3114 u2dudu d2u0 -0.087170 0.007599 3116 u2dudu u2d0 0.050298 0.002530 3394 u202du d2u0 -0.107483 0.011553 3396 u202du u2d0 0.062019 0.003846 4494 u2uu20 2dd0 0.085743 0.007352 4501 u2uu20 d20d 0.106958 0.011440 4502 u2uu20 ddud 0.240618 0.057897 4505 u2uu20 dudd 0.063661 0.004053 4506 u2uu20 uddd 0.206157 0.042501 4508 u2uu20 d02d -0.101733 0.010350 4512 u2uu20 0dd2 -0.081959 0.006717 4967 u220ud d2u0 -0.063249 0.004000 4971 u220uu d2d0 0.051707 0.002674 5120 u2duud d2u0 0.050386 0.002539 5528 u202ud d2u0 0.061956 0.003839 5532 u202uu d2d0 -0.050666 0.002567 5936 u2uudd d2u0 0.072859 0.005308 5940 u2uudu d2d0 -0.059504 0.003541 6979 u22002 udud -0.052410 0.002747 7540 u20202 udud 0.051708 0.002674 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409334.97 8184.0010766118.92 60 LUSCR2 22974.69 3672.00 796358.73 126.00 21520.12 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323576.84 17899.0011316086.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2878.91 0.08 SIGMA1 39034 297.73 0.01 CNTRCT 780 1910.41 0.06 SBDIAG 2 10748.77 0.31 PCG 2 711.17 0.02 SIGMA 24 14434.80 0.42 DIADNS 52 733.56 0.02 TRDNS2O 2 412.30 0.01 MKTG3 2 743.82 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34186.10 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Wed Jan 8 22:45:04 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Wed Jan 8 22:45:04 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Wed Jan 8 19:00:14 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Wed Jan 8 19:00:14 CET 2003 Input File: yannick.temp_interpret.16705 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 19:00:14 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0188972599 H23 -2.4500297442 -4.2435686800 0.0188972599 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0188972599 O23 -1.4874033256 -2.5760744676 0.0188972599 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.018897 2.593000 0.000000 0.010000 4 H23 -2.450030 -4.243569 0.018897 -1.296500 -2.245600 0.010000 5 H23 -2.450030 4.243569 0.018897 -1.296500 2.245600 0.010000 6 O1 2.974618 0.000000 0.018897 1.574100 0.000000 0.010000 7 O23 -1.487403 -2.576074 0.018897 -0.787100 -1.363200 0.010000 8 O23 -1.487403 2.576074 0.018897 -0.787100 1.363200 0.010000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.436589 5.453067 0.000000 4 H23 5.436583 5.453061 8.487148 0.000000 5 H23 5.436583 5.453061 8.487148 8.487137 0.000000 6 O1 3.793977 3.817552 1.925442 6.887284 6.887284 0.000000 7 O23 3.794001 3.817575 6.887368 1.925406 6.887248 5.152261 8 O23 3.794001 3.817575 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.459355 9.557878 6.459405 5.749929 10 N12 4.157378 7.928509 6.459355 6.459405 9.557878 5.749929 11 N3 4.157432 7.928538 9.557941 6.459386 6.459386 7.949259 12 N45 7.928509 4.157378 6.487379 9.576839 6.487429 5.781393 13 N45 7.928509 4.157378 6.487379 6.487429 9.576839 5.781393 14 N6 7.928538 4.157432 9.576902 6.487410 6.487410 7.972047 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.949229 5.750017 0.000000 10 N12 5.750017 7.949229 5.847568 0.000000 11 N3 5.749929 5.749929 5.847684 5.847684 0.000000 12 N45 7.972017 5.781481 9.599808 11.240568 11.240628 0.000000 13 N45 5.781481 7.972017 11.240568 9.599808 11.240628 5.847568 14 N6 5.781393 5.781393 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.876919 2.885639 0.000000 4 H23 2.876916 2.885636 4.491206 0.000000 5 H23 2.876916 2.885636 4.491206 4.491200 0.000000 6 O1 2.007687 2.020162 1.018900 3.644594 3.644594 0.000000 7 O23 2.007699 2.020174 3.644639 1.018881 3.644575 2.726459 8 O23 2.007699 2.020174 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.418144 5.057811 3.418170 3.042732 10 N12 2.199990 4.195587 3.418144 3.418170 5.057811 3.042732 11 N3 2.200019 4.195602 5.057845 3.418160 3.418160 4.206567 12 N45 4.195587 2.199990 3.432974 5.067845 3.433000 3.059382 13 N45 4.195587 2.199990 3.432974 3.433000 5.067845 3.059382 14 N6 4.195602 2.200019 5.067879 3.432990 3.432990 4.218626 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.206551 3.042778 0.000000 10 N12 3.042778 4.206551 3.094400 0.000000 11 N3 3.042731 3.042731 3.094461 3.094461 0.000000 12 N45 4.218610 3.059428 5.080000 5.948253 5.948285 0.000000 13 N45 3.059428 4.218610 5.948253 5.080000 5.948285 3.094400 14 N6 3.059381 3.059381 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66316974 au Total Nuclear Potential Energy 375.66316974 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992780 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.69 0.02 ONEEL_ 11 128.14 0.05 M1INT 336 0.18 0.00 DRV2EL 1 2002.94 0.72 SORT2 1 587.46 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2781.40 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357582.00 5718471.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2002.94 k2 2.91 Seward 2781.40 Communication 0.00 Elapsed times: 1 k4 2825.39 k2 2.98 Seward 7189.23 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Wed Jan 8 19:12:13 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Wed Jan 8 19:12:15 CET 2003 Input File: yannick.temp_interpret.7374 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 19:12:16 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 19:00:20 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.01890 4 H23 -2.45003 -4.24357 0.01890 5 O1 2.97462 0.00000 0.01890 6 O23 -1.48740 -2.57607 0.01890 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.01890 12 O23 -1.48740 2.57607 0.01890 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.663170 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 22 6 0 -303.56705836 0.00E+00 4 97 1 0.55E-01 -0.49E-02 0.92 0.00 SX NO 17.23 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56674203 0.32E-03 4 97 1 -0.40E-01 0.22E-02 0.91 0.31 SX NO 10.21 3 21 5 0 -303.56723408 -0.49E-03 4 97 1 -0.10E-01 -0.11E-02 0.91 1.22 QN YES 7.41 4 6 5 0 -303.56727349 -0.39E-04 6 102 1 0.78E-03 0.10E-02 0.91 1.02 QN YES 6.06 5 19 5 0 -303.56727664 -0.31E-05 6 102 1 0.43E-03 0.13E-02 0.91 1.18 QN YES 7.22 6 41 5 0 -303.56727801 -0.14E-05 4 97 1 0.31E-03 -0.35E-03 0.91 1.01 QN YES 9.21 7 9 4 0 -303.56727811 -0.10E-06 3 97 1 -0.19E-03 -0.53E-03 0.91 2.50 LS YES 6.32 8 33 4 0 -303.56727807 0.46E-07 4 97 1 -0.62E-03 -0.16E-03 0.91 0.31 QN NO 8.49 9 41 4 0 -303.56727820 -0.13E-06 6 102 1 0.34E-04 0.11E-03 0.91 1.02 QN YES 9.19 10 1 4 0 -303.56727820 -0.70E-08 16 23 1 0.22E-04 0.37E-03 0.91 1.80 QN YES 5.61 11 46 4 0 -303.56727821 -0.54E-08 3 97 1 0.77E-04 0.11E-04 0.91 0.78 QN YES 9.66 12 4 4 0 -303.56727821 -0.22E-08 6 102 1 -0.16E-04 -0.10E-03 0.91 1.60 QN YES 5.86 13 13 3 0 -303.56727821 -0.85E-09 3 97 1 -0.74E-05 -0.79E-04 0.91 1.45 QN YES 6.68 14 22 3 0 -303.56727821 -0.30E-09 3 97 1 -0.72E-05 -0.48E-04 0.91 1.39 QN YES 7.48 15 14 3 0 -303.56727821 -0.16E-09 16 18 1 -0.37E-05 0.43E-04 0.91 1.63 QN YES 6.76 16 14 3 0 -303.56727821 -0.20E-09 3 97 1 0.41E-05 0.31E-04 0.91 1.69 QN YES 6.76 17 12 3 0 -303.56727821 -0.27E-09 3 97 1 0.99E-05 0.41E-04 0.91 1.92 QN YES 6.58 18 10 3 0 -303.56727821 -0.41E-09 3 97 1 0.13E-04 0.54E-04 0.91 1.89 QN YES 6.40 19 8 3 0 -303.56727821 -0.48E-09 3 97 1 0.93E-05 0.50E-04 0.91 1.81 QN YES 6.23 20 7 3 0 -303.56727821 -0.41E-09 6 102 1 -0.43E-05 0.31E-04 0.91 1.59 QN YES 6.14 21 6 3 0 -303.56727821 -0.22E-09 3 97 1 -0.29E-05 0.12E-04 0.91 1.45 QN YES 6.04 22 5 3 0 -303.56727821 -0.81E-10 3 97 1 -0.28E-05 -0.54E-05 0.91 1.41 QN YES 5.95 Convergence after 22 iterations 23 2 3 0 -303.56727821 -0.34E-10 16 21 1 -0.12E-05 -0.54E-05 0.91 1.41 QN YES 5.67 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.622364 conf/sym 111111 2222 Coeff Weight 3010 u220du 2ud0 -0.10398 0.01081 3017 u220du d20u 0.12582 0.01583 3019 u220du dudu 0.22168 0.04914 3020 u220du uddu 0.16041 0.02573 3022 u220du d02u -0.11989 0.01437 3025 u220du u20d 0.06385 0.00408 3027 u220du duud 0.15839 0.02509 3028 u220du udud 0.07238 0.00524 3030 u220du uudd 0.08358 0.00699 3031 u220du u02d -0.06085 0.00370 3040 u220du 0ud2 0.09947 0.00989 3115 u2dudu 2ud0 0.08249 0.00680 3122 u2dudu d20u -0.09992 0.00998 3124 u2dudu dudu -0.17598 0.03097 3125 u2dudu uddu -0.12735 0.01622 3127 u2dudu d02u 0.09520 0.00906 3130 u2dudu u20d -0.05072 0.00257 3132 u2dudu duud -0.12576 0.01581 3133 u2dudu udud -0.05746 0.00330 3135 u2dudu uudd -0.06636 0.00440 3145 u2dudu 0ud2 -0.07894 0.00623 3299 u2uddu dudu 0.05606 0.00314 3395 u202du 2ud0 0.10180 0.01036 3402 u202du d20u -0.12327 0.01519 3404 u202du dudu -0.21715 0.04716 3405 u202du uddu -0.15714 0.02469 3407 u202du d02u 0.11747 0.01380 3410 u202du u20d -0.06256 0.00391 3412 u202du duud -0.15517 0.02408 3413 u202du udud -0.07090 0.00503 3415 u202du uudd -0.08189 0.00671 3416 u202du u02d 0.05962 0.00356 3425 u202du 0ud2 -0.09743 0.00949 4968 u220ud 2ud0 0.06003 0.00360 4978 u220ud d20u -0.07256 0.00527 4980 u220ud dudu -0.12786 0.01635 4981 u220ud uddu -0.09256 0.00857 4982 u220uu dddu -0.13370 0.01788 4984 u220ud d02u 0.06915 0.00478 4989 u220uu d20d -0.06302 0.00397 4991 u220ud duud -0.09137 0.00835 4993 u220uu ddud -0.05816 0.00338 4997 u220uu dudd -0.09608 0.00923 4998 u220uu uddd -0.07597 0.00577 5001 u220uu d02d 0.06004 0.00361 5013 u220ud 0ud2 -0.05742 0.00330 5131 u2duud d20u 0.05780 0.00334 5133 u2duud dudu 0.10179 0.01036 5134 u2duud uddu 0.07369 0.00543 5135 u2duuu dddu 0.10623 0.01128 5137 u2duud d02u -0.05507 0.00303 5142 u2duuu d20d 0.05006 0.00251 5144 u2duud duud 0.07276 0.00529 5150 u2duuu dudd 0.07630 0.00582 5151 u2duuu uddd 0.06036 0.00364 5529 u202ud 2ud0 -0.05877 0.00345 5539 u202ud d20u 0.07109 0.00505 5541 u202ud dudu 0.12525 0.01569 5542 u202ud uddu 0.09067 0.00822 5543 u202uu dddu 0.13098 0.01716 5545 u202ud d02u -0.06775 0.00459 5550 u202uu d20d 0.06174 0.00381 5552 u202ud duud 0.08952 0.00801 5554 u202uu ddud 0.05697 0.00325 5558 u202uu dudd 0.09410 0.00886 5559 u202uu uddd 0.07443 0.00554 5562 u202uu d02d -0.05883 0.00346 5574 u202ud 0ud2 0.05624 0.00316 5937 u2uudd 2ud0 -0.06905 0.00477 5938 u2uudu 2dd0 0.05705 0.00325 5947 u2uudd d20u 0.08356 0.00698 5949 u2uudd dudu 0.14722 0.02167 5950 u2uudd uddu 0.10658 0.01136 5951 u2uudu dddu 0.15386 0.02367 5953 u2uudd d02u -0.07963 0.00634 5958 u2uudu d20d 0.07246 0.00525 5960 u2uudd duud 0.10519 0.01107 5962 u2uudu ddud 0.06680 0.00446 5965 u2uudd uudd 0.05555 0.00309 5966 u2uudu dudd 0.11050 0.01221 5967 u2uudu uddd 0.08732 0.00763 5970 u2uudu d02d -0.06904 0.00477 5982 u2uudd 0ud2 0.06607 0.00437 5983 u2uudu 0dd2 -0.05458 0.00298 11497 u2uuud dddu -0.11916 0.01420 11499 u2uuud d20d -0.05621 0.00316 11500 u2uuud ddud -0.05195 0.00270 11502 u2uuud dudd -0.08565 0.00734 11503 u2uuud uddd -0.06784 0.00460 11504 u2uuuu dddd -0.09990 0.00998 11506 u2uuud d02d 0.05356 0.00287 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.512193 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.05782 0.00334 1676 u22020 2du0 -0.11508 0.01324 1680 u22020 2ud0 -0.05242 0.00275 1685 u22020 ud20 -0.06244 0.00390 1701 u22020 u20d 0.17074 0.02915 1705 u22020 udud 0.39504 0.15606 1707 u22020 uudd 0.08647 0.00748 1708 u22020 u02d -0.16237 0.02636 1713 u22020 ud02 0.06007 0.00361 1716 u22020 0du2 0.10995 0.01209 1718 u22020 0ud2 0.05009 0.00251 1719 u22020 0022 -0.05244 0.00275 1829 u2du20 2du0 0.09120 0.00832 1854 u2du20 u20d -0.13549 0.01836 1858 u2du20 udud -0.31341 0.09822 1860 u2du20 uudd -0.06854 0.00470 1861 u2du20 u02d 0.12885 0.01660 1869 u2du20 0du2 -0.08721 0.00761 2113 u2ud20 udud 0.10011 0.01002 2234 u20220 2200 0.05650 0.00319 2237 u20220 2du0 0.11245 0.01265 2241 u20220 2ud0 0.05122 0.00262 2246 u20220 ud20 0.06099 0.00372 2262 u20220 u20d -0.16703 0.02790 2266 u20220 udud -0.38646 0.14935 2268 u20220 uudd -0.08459 0.00716 2269 u20220 u02d 0.15889 0.02525 2274 u20220 ud02 -0.05875 0.00345 2277 u20220 0du2 -0.10754 0.01157 2280 u20220 0022 0.05131 0.00263 3009 u220du d2u0 0.11000 0.01210 3011 u220du u2d0 -0.06347 0.00403 3114 u2dudu d2u0 -0.08723 0.00761 3116 u2dudu u2d0 0.05034 0.00253 3394 u202du d2u0 -0.10765 0.01159 3396 u202du u2d0 0.06212 0.00386 4494 u2uu20 2dd0 0.08452 0.00714 4501 u2uu20 d20d 0.10743 0.01154 4502 u2uu20 ddud 0.24071 0.05794 4505 u2uu20 dudd 0.06322 0.00400 4506 u2uu20 uddd 0.20707 0.04288 4508 u2uu20 d02d -0.10217 0.01044 4512 u2uu20 0dd2 -0.08080 0.00653 4967 u220ud d2u0 -0.06337 0.00402 4971 u220uu d2d0 0.05181 0.00268 5120 u2duud d2u0 0.05042 0.00254 5528 u202ud d2u0 0.06206 0.00385 5532 u202uu d2d0 -0.05075 0.00258 5936 u2uudd d2u0 0.07297 0.00533 5940 u2uudu d2d0 -0.05960 0.00355 6979 u22002 udud -0.05254 0.00276 7540 u20202 udud 0.05182 0.00269 Natural orbitals and occupation numbers for root 1 sym 1: 0.986621 1.999990 1.021754 0.978247 1.000000 1.013387 sym 2: 1.010270 1.020525 0.979475 0.989731 Natural orbitals and occupation numbers for root 2 sym 1: 1.000012 1.985428 1.016601 0.989288 1.862898 0.145691 sym 2: 1.001616 1.096295 0.996904 0.905267 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56727821 RASSCF energy for state 2 -303.51219251 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.498E-05 Max non-diagonal density matrix element -0.539E-05 Maximum BLB matrix element -0.122E-05 (orbital pair 16, 21 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.62236392 a.u. root number 2 E = -303.51219251 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8173 -4.5299 -3.2490 -3.2451 -2.9712 -2.9701 -1.5542 -1.5328 -0.9740 -0.8933 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0006 0.0184 0.0035 -0.0315 -0.0211 2 FE1 1s 0.0009 0.7578 -0.0005 -0.0002 0.0010 -0.0022 0.0385 0.0073 -0.0667 -0.0464 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0028 0.0274 0.0056 -0.0547 -0.0315 4 FE1 1s 0.0020 0.0258 0.0085 0.0008 0.0016 -0.0071 -0.0630 -0.0143 0.0651 -0.0054 5 FE1 1s -0.0079 -0.0162 0.0324 0.0129 -0.0016 0.0053 0.0101 0.0186 -0.0785 0.0854 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0001 -0.0015 0.0037 0.0016 0.0056 -0.0429 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1069 -0.0294 0.0009 -0.0045 -0.0004 -0.0055 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.7068 -0.1948 0.0063 -0.0316 -0.0028 -0.0389 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3828 -0.1048 0.0023 -0.0113 -0.0018 -0.0187 10 FE1 2px -0.0025 0.0002 0.0007 -0.0038 -0.0060 -0.0017 -0.0041 0.0214 0.0027 0.0329 11 FE1 2px 0.0008 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0070 -0.0010 -0.0018 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0291 -0.1060 -0.0050 -0.0010 0.0074 0.0016 13 FE1 2pz -0.0001 -0.0007 -0.0052 -0.0018 0.1927 -0.7019 -0.0347 -0.0068 0.0519 0.0114 14 FE1 2pz -0.0001 0.0003 -0.0030 -0.0010 0.1069 -0.3870 -0.0144 -0.0026 0.0221 -0.0026 15 FE1 2pz 0.0000 -0.0050 -0.0127 -0.0031 0.0005 -0.0017 0.0148 0.0027 -0.0074 0.0872 16 FE1 2pz 0.0011 0.0034 -0.0098 -0.0035 -0.0001 0.0023 -0.0064 -0.0052 0.0215 0.0512 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0006 0.0015 -0.0081 0.0017 0.1334 0.0070 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0010 0.0004 -0.0004 -0.0023 0.0009 0.0543 -0.0042 19 FE1 3d0 0.0016 0.0026 -0.0010 -0.0010 0.0022 -0.0072 0.0013 -0.0031 0.0168 -0.1101 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0001 0.0029 -0.0129 -0.0102 -0.0335 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0023 -0.0107 -0.0042 -0.0162 22 FE1 3d1+ 0.0038 0.0000 -0.0005 0.0009 0.0000 -0.0002 0.0005 -0.0052 -0.0005 -0.0234 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 -0.0021 0.0098 0.0019 0.0153 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0012 0.0077 0.0003 0.0074 25 FE1 3d2+ 0.0033 -0.0001 0.0000 -0.0023 -0.0007 0.0002 -0.0002 -0.0023 -0.0008 -0.0153 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0018 -0.0001 0.0006 0.0000 0.0010 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0008 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0014 0.0006 0.0002 -0.0006 0.0210 0.0043 -0.0496 0.0380 31 FE2 1s 0.7787 -0.0012 0.0022 0.0011 0.0000 -0.0002 0.0454 0.0094 -0.1087 0.0801 32 FE2 1s 0.5027 -0.0003 0.0041 0.0012 0.0013 -0.0041 0.0321 0.0067 -0.0868 0.0807 33 FE2 1s 0.0095 -0.0016 -0.0084 -0.0021 -0.0036 0.0116 -0.1019 -0.0208 0.1938 -0.0770 34 FE2 1s 0.0031 0.0084 -0.0352 -0.0127 0.0018 -0.0050 0.0076 -0.0148 0.0135 -0.0660 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0014 0.0000 0.0007 -0.0013 -0.0012 0.0080 0.0247 36 FE2 2px 0.0000 0.0000 0.0349 -0.1071 0.0001 0.0000 0.0008 -0.0044 -0.0002 -0.0056 37 FE2 2px -0.0002 0.0000 0.2322 -0.7124 0.0009 0.0003 0.0058 -0.0307 -0.0013 -0.0406 38 FE2 2px 0.0007 0.0000 0.1183 -0.3632 0.0006 0.0002 0.0020 -0.0090 -0.0012 -0.0186 39 FE2 2px 0.0020 -0.0001 0.0002 0.0027 -0.0001 -0.0002 -0.0054 0.0245 0.0017 0.0408 40 FE2 2px -0.0052 0.0001 -0.0013 0.0004 -0.0002 -0.0001 -0.0039 0.0132 0.0067 0.0649 41 FE2 2pz -0.0003 0.0000 0.1069 0.0348 0.0004 -0.0013 0.0050 0.0010 -0.0072 -0.0050 42 FE2 2pz -0.0018 0.0003 0.7105 0.2316 0.0024 -0.0087 0.0350 0.0067 -0.0519 -0.0362 43 FE2 2pz -0.0020 0.0000 0.3656 0.1193 0.0013 -0.0043 0.0106 0.0021 -0.0087 -0.0366 44 FE2 2pz 0.0001 -0.0027 -0.0142 -0.0040 -0.0030 0.0097 -0.0395 -0.0090 0.0279 0.1824 45 FE2 2pz 0.0006 0.0021 -0.0101 -0.0038 0.0005 -0.0016 0.0001 -0.0028 -0.0238 0.1031 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0001 0.0001 -0.0001 -0.0017 0.0002 0.0288 0.0160 47 FE2 3d0 0.0017 -0.0002 -0.0023 -0.0009 -0.0013 0.0044 -0.0031 -0.0008 0.0197 0.0078 48 FE2 3d0 -0.0075 -0.0018 -0.0040 0.0029 -0.0011 0.0032 0.0019 0.0051 -0.0179 0.1113 49 FE2 3d1+ 0.0077 -0.0001 0.0000 0.0030 0.0000 0.0000 0.0008 0.0079 -0.0027 0.0239 50 FE2 3d1+ 0.0046 -0.0001 -0.0003 0.0020 -0.0004 -0.0001 0.0003 0.0068 -0.0024 0.0003 51 FE2 3d1+ 0.0066 -0.0002 -0.0007 0.0031 0.0004 0.0002 0.0029 -0.0135 -0.0046 -0.0415 52 FE2 3d2+ 0.0073 -0.0001 0.0004 0.0014 0.0003 0.0001 0.0011 0.0043 -0.0050 -0.0067 53 FE2 3d2+ 0.0041 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0007 0.0032 -0.0033 -0.0112 54 FE2 3d2+ 0.0017 0.0001 -0.0001 0.0014 -0.0006 -0.0002 0.0009 0.0011 0.0017 -0.0117 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0005 0.0000 0.0001 0.0007 0.0001 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0034 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0013 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0006 58 FE2 4f3+ -0.0001 0.0000 -0.0010 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0005 -0.0001 59 H1 1s -0.0018 0.0001 -0.0004 -0.0001 0.0000 0.0002 -0.0814 0.0872 -0.1237 -0.1392 60 H1 1s -0.0028 -0.0008 0.0005 0.0012 0.0004 0.0001 -0.0039 0.0159 -0.0454 -0.0454 61 H23 1s 0.0023 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1027 -0.1216 -0.2350 0.0933 62 H23 1s 0.0027 -0.0018 0.0024 -0.0002 0.0000 -0.0006 0.0003 -0.0160 -0.0901 -0.0018 63 O1 1s -0.0025 -0.0006 -0.0027 0.0016 0.0039 -0.0018 0.3129 -0.3030 -0.0072 -0.0486 64 O1 1s 0.0014 -0.0007 0.0053 -0.0027 -0.0042 0.0008 -0.3674 0.3639 0.0152 0.0959 65 O1 2px -0.0057 -0.0004 -0.0034 0.0012 0.0034 -0.0017 -0.0237 0.0434 -0.2673 -0.3020 66 O1 2px -0.0047 0.0006 -0.0034 -0.0007 0.0021 -0.0019 -0.0098 0.0181 -0.2155 -0.2542 67 O1 2px 0.0014 0.0018 -0.0001 -0.0007 0.0003 0.0008 -0.0224 0.0077 -0.0175 -0.0650 68 O1 2pz -0.0112 0.0006 -0.0034 0.0006 -0.0035 0.0009 -0.0061 0.0231 -0.0033 0.1649 69 O1 2pz -0.0079 -0.0003 -0.0034 0.0012 -0.0032 0.0007 -0.0048 0.0157 0.0011 0.1304 70 O1 2pz -0.0020 0.0018 -0.0042 -0.0002 0.0016 -0.0034 -0.0027 0.0101 0.0353 -0.0703 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0004 0.0038 -0.0042 0.0057 0.0062 72 O1 3d1+ 0.0003 -0.0003 0.0012 -0.0008 0.0015 -0.0006 -0.0007 0.0006 0.0024 0.0010 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0007 0.0007 -0.0127 0.0125 -0.0069 -0.0082 74 O23 1s 0.0011 -0.0012 -0.0025 -0.0030 -0.0015 -0.0063 0.4240 0.4448 -0.0080 0.0105 75 O23 1s -0.0001 -0.0011 0.0055 0.0066 0.0033 0.0044 -0.4943 -0.5297 0.0212 -0.0462 76 O23 2px -0.0014 0.0005 0.0016 0.0010 -0.0001 0.0025 0.0059 0.0278 0.2574 0.0015 77 O23 2px -0.0001 -0.0005 0.0031 -0.0008 -0.0014 0.0017 0.0010 0.0087 0.2055 -0.0208 78 O23 2px 0.0064 -0.0020 0.0014 -0.0021 0.0012 -0.0005 0.0172 0.0022 0.0120 -0.0815 79 O23 2py -0.0041 0.0010 0.0024 0.0032 0.0016 0.0049 0.0130 0.0388 0.4345 -0.2210 80 O23 2py -0.0016 -0.0007 0.0037 0.0021 0.0017 0.0037 0.0027 0.0158 0.3492 -0.1973 81 O23 2py -0.0018 -0.0035 0.0017 0.0003 0.0005 -0.0014 0.0311 0.0212 0.0196 -0.0359 82 O23 2pz 0.0071 0.0007 -0.0015 -0.0021 0.0019 0.0044 0.0106 -0.0156 -0.0445 0.1340 83 O23 2pz 0.0054 -0.0008 -0.0018 -0.0036 0.0021 0.0037 0.0081 -0.0087 -0.0273 0.1157 84 O23 2pz 0.0122 0.0032 -0.0076 -0.0065 0.0012 -0.0066 0.0060 -0.0239 0.0559 -0.3010 85 O23 3d2- 0.0005 0.0003 0.0011 0.0003 -0.0003 0.0013 -0.0148 -0.0155 -0.0109 0.0062 86 O23 3d1- -0.0007 0.0005 -0.0010 -0.0017 0.0009 0.0019 0.0009 0.0010 -0.0036 0.0054 87 O23 3d0 0.0000 0.0002 -0.0007 0.0002 0.0006 -0.0005 0.0047 0.0056 0.0106 -0.0065 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0002 -0.0002 0.0009 0.0003 0.0003 -0.0022 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0010 0.0084 0.0096 0.0068 -0.0018 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0014 -0.0009 0.0066 0.0133 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0003 0.0014 0.0021 0.0018 -0.0151 -0.0330 92 N12 2px -0.0011 -0.0005 -0.0009 0.0001 0.0018 0.0013 0.0034 -0.0042 -0.0089 -0.0481 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0008 0.0026 0.0041 0.0017 -0.0263 -0.0596 94 N12 2py 0.0009 -0.0005 -0.0016 -0.0014 0.0007 0.0013 0.0030 0.0018 -0.0125 -0.0771 95 N12 2pz -0.0005 0.0001 -0.0001 -0.0001 0.0008 0.0019 0.0036 0.0016 -0.0197 -0.0500 96 N12 2pz -0.0013 -0.0012 0.0008 -0.0001 0.0000 0.0045 0.0012 0.0029 -0.0216 -0.0417 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0057 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0006 -0.0017 0.0001 0.0079 0.0161 99 N3 2px -0.0004 -0.0015 0.0008 0.0000 -0.0006 0.0014 -0.0005 0.0000 -0.0021 0.0191 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 -0.0001 -0.0121 -0.0296 101 N3 2pz 0.0012 -0.0015 0.0002 0.0004 -0.0036 0.0017 0.0036 -0.0008 -0.0146 -0.0342 102 N45 1s -0.0002 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0035 0.0034 0.0228 -0.0423 103 N45 2px 0.0045 -0.0001 0.0013 0.0017 0.0001 0.0000 0.0069 -0.0091 -0.0536 0.1032 104 N45 2px 0.0043 -0.0003 0.0023 0.0039 0.0007 0.0006 0.0101 -0.0227 -0.0478 0.0556 105 N45 2py 0.0076 -0.0001 0.0023 0.0032 0.0002 0.0000 0.0121 -0.0170 -0.0926 0.1764 106 N45 2py 0.0032 -0.0003 0.0034 0.0045 -0.0004 0.0006 0.0110 -0.0116 -0.0709 0.1454 107 N45 2pz -0.0062 0.0001 -0.0018 -0.0027 -0.0002 0.0000 -0.0105 0.0139 0.0760 -0.1410 108 N45 2pz -0.0086 0.0003 -0.0035 -0.0015 -0.0002 -0.0003 -0.0006 0.0188 0.0725 -0.1582 109 N6 1s 0.0026 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0044 0.0087 -0.0469 110 N6 2px 0.0090 -0.0002 -0.0012 0.0027 0.0002 0.0002 0.0041 -0.0230 0.0401 -0.2328 111 N6 2px 0.0116 -0.0001 -0.0014 0.0025 0.0003 -0.0002 0.0056 -0.0280 0.0284 -0.2306 112 N6 2pz 0.0064 -0.0001 -0.0008 0.0019 0.0001 0.0001 0.0027 -0.0166 0.0283 -0.1645 113 N6 2pz 0.0068 -0.0001 -0.0016 0.0028 0.0003 0.0000 0.0070 -0.0175 0.0257 -0.1813 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8845 -0.8120 -0.8023 -0.7707 -0.7584 -0.7286 -0.7159 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9910 1.0143 1 FE1 1s -0.0239 -0.0410 0.0109 0.0020 0.0117 -0.0043 0.0043 -0.0003 -0.0014 0.0003 2 FE1 1s -0.0521 -0.0778 0.0212 0.0031 0.0206 -0.0082 0.0067 -0.0005 -0.0031 0.0016 3 FE1 1s -0.0370 -0.1069 0.0260 0.0086 0.0411 -0.0207 0.0116 -0.0012 -0.0028 -0.0042 4 FE1 1s -0.0025 0.0622 0.0109 0.0312 0.0651 0.1878 0.0953 0.0069 0.0039 0.0177 5 FE1 1s 0.0239 -0.1378 -0.1196 -0.1347 -0.2927 -0.3948 -0.1920 -0.0178 0.0422 -0.0007 6 FE1 1s -0.0492 0.0019 -0.0042 -0.0015 0.0298 0.0058 0.0646 -0.0037 0.0019 -0.0013 7 FE1 2px 0.0053 -0.0023 -0.0050 0.0058 -0.0006 0.0041 -0.0038 -0.0001 -0.0017 -0.0006 8 FE1 2px 0.0375 -0.0164 -0.0356 0.0411 -0.0046 0.0292 -0.0271 -0.0009 -0.0124 -0.0043 9 FE1 2px 0.0164 -0.0103 -0.0106 0.0264 0.0047 0.0277 -0.0329 0.0026 -0.0062 0.0046 10 FE1 2px -0.0314 0.0181 0.0385 -0.0025 0.0043 -0.0169 0.0053 0.0030 0.0692 0.0104 11 FE1 2px 0.0179 0.0470 0.0274 -0.1117 -0.0304 -0.1186 0.1489 -0.0171 -0.0376 -0.0251 12 FE1 2pz 0.0019 -0.0034 0.0012 0.0027 0.0070 0.0029 0.0042 0.0000 0.0001 0.0002 13 FE1 2pz 0.0135 -0.0244 0.0087 0.0195 0.0496 0.0207 0.0299 0.0002 0.0009 0.0016 14 FE1 2pz -0.0039 -0.0344 0.0120 0.0193 0.0536 0.0255 0.0376 0.0001 0.0015 0.0013 15 FE1 2pz 0.1015 0.0572 -0.0345 -0.0715 -0.2034 -0.1806 -0.1815 -0.0012 -0.0091 -0.0287 16 FE1 2pz 0.0747 0.1216 -0.0060 0.0042 -0.0869 0.0304 -0.1225 0.0096 -0.0104 -0.0015 17 FE1 3d0 -0.0261 -0.2116 0.0877 -0.1882 -0.5085 0.5224 0.2128 -0.0072 0.0289 0.0693 18 FE1 3d0 -0.0178 -0.0809 0.0334 -0.0752 -0.1989 0.2144 0.0954 -0.0039 0.0123 0.0281 19 FE1 3d0 -0.1066 0.0582 0.0269 0.0680 0.0834 0.2121 0.0626 0.0093 -0.0018 0.0217 20 FE1 3d1+ 0.0358 0.0125 -0.0340 0.0046 0.0265 -0.0624 0.0195 -0.1750 -0.0088 0.5679 21 FE1 3d1+ 0.0185 0.0092 -0.0211 -0.0124 0.0030 -0.0493 0.0405 -0.0615 -0.0114 0.1828 22 FE1 3d1+ 0.0248 0.0055 0.0133 -0.1460 -0.0088 -0.1246 0.1826 -0.0394 -0.0832 -0.0602 23 FE1 3d2+ -0.0168 0.0048 0.0386 0.0342 -0.0117 0.0092 -0.0171 -0.8612 0.0186 -0.1266 24 FE1 3d2+ -0.0079 0.0010 0.0234 0.0380 -0.0083 0.0171 -0.0263 -0.2619 0.0171 -0.0343 25 FE1 3d2+ 0.0029 -0.0053 0.0782 -0.0185 0.0385 0.0217 -0.0283 0.0124 -0.0577 0.0244 26 FE1 4f0 0.0004 0.0008 -0.0002 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0010 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0009 0.0000 -0.0015 -0.0009 0.0003 0.0008 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0004 0.0000 0.0003 0.0009 0.0008 0.0009 -0.0001 0.0001 0.0001 30 FE2 1s 0.0362 0.0011 0.0013 0.0017 0.0045 0.0112 0.0095 0.0000 0.0200 0.0020 31 FE2 1s 0.0756 0.0092 0.0003 0.0039 0.0083 0.0241 0.0196 0.0000 0.0379 0.0042 32 FE2 1s 0.0787 -0.0204 0.0120 0.0039 0.0158 0.0265 0.0260 0.0000 0.0242 0.0042 33 FE2 1s -0.0696 -0.1274 -0.0077 -0.0561 -0.1052 -0.2018 -0.1410 -0.0032 -0.0134 -0.0305 34 FE2 1s -0.0046 0.1992 0.1099 0.1456 0.2772 0.4093 0.1766 0.0188 -0.0389 0.0057 35 FE2 1s 0.0310 0.0274 -0.0046 -0.0084 -0.0408 -0.0133 -0.0636 0.0026 -0.0040 -0.0002 36 FE2 2px 0.0053 0.0030 0.0113 -0.0017 0.0005 -0.0003 -0.0006 0.0006 0.0021 -0.0001 37 FE2 2px 0.0379 0.0214 0.0817 -0.0123 0.0038 -0.0018 -0.0041 0.0041 0.0153 -0.0005 38 FE2 2px 0.0191 0.0105 0.0401 -0.0081 0.0054 0.0055 -0.0076 0.0020 -0.0163 0.0005 39 FE2 2px -0.0345 -0.0360 -0.1346 -0.0198 -0.0119 -0.0245 0.0437 -0.0241 -0.0620 -0.0175 40 FE2 2px -0.0740 -0.0429 -0.1527 0.0853 -0.0302 -0.0009 -0.0046 0.0034 0.1580 -0.0027 41 FE2 2pz -0.0057 0.0084 -0.0017 0.0012 0.0018 0.0030 0.0023 0.0000 0.0008 -0.0002 42 FE2 2pz -0.0406 0.0604 -0.0125 0.0086 0.0131 0.0214 0.0165 0.0001 0.0057 -0.0016 43 FE2 2pz -0.0396 0.0388 -0.0085 0.0063 0.0103 0.0208 0.0177 -0.0003 0.0023 0.0025 44 FE2 2pz 0.2068 -0.1627 0.0306 -0.0563 -0.1250 -0.1756 -0.1415 0.0003 -0.0117 -0.0278 45 FE2 2pz 0.1170 -0.0370 0.0307 -0.0043 0.0086 0.0155 -0.0347 0.0031 -0.0069 -0.0023 46 FE2 3d0 0.0141 0.0218 -0.0004 0.0054 0.0098 0.0519 0.0394 0.0046 0.0059 -0.3585 47 FE2 3d0 0.0106 0.0179 -0.0021 0.0005 -0.0038 0.0162 0.0069 0.0012 0.0014 -0.0907 48 FE2 3d0 0.1057 0.0076 -0.0387 -0.0237 -0.1369 -0.1002 -0.0400 -0.0005 0.0228 -0.0100 49 FE2 3d1+ -0.0132 0.0046 0.0032 -0.0229 0.0143 0.0179 -0.0097 -0.0226 -0.1791 0.2602 50 FE2 3d1+ 0.0045 0.0110 0.0286 -0.0284 0.0135 0.0131 -0.0096 -0.0091 -0.1273 0.0655 51 FE2 3d1+ 0.0564 0.0205 0.1071 -0.1184 0.0217 -0.0352 0.0414 -0.0172 -0.1708 -0.0257 52 FE2 3d2+ 0.0148 -0.0014 -0.0066 0.0462 -0.0250 -0.0118 0.0280 -0.0151 -0.1316 -0.5165 53 FE2 3d2+ 0.0194 0.0044 0.0165 0.0207 -0.0140 -0.0084 0.0203 -0.0054 -0.0903 -0.1234 54 FE2 3d2+ -0.0038 0.0135 -0.0027 0.0696 0.0048 0.0741 -0.0758 0.0126 -0.0534 0.0378 55 FE2 4f0 0.0003 0.0014 0.0005 -0.0001 0.0000 0.0020 0.0012 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0002 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0021 -0.0010 -0.0005 0.0010 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0015 0.0002 -0.0003 -0.0005 -0.0013 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.0919 -0.0031 -0.0203 -0.0438 -0.0121 0.0357 -0.0075 -0.0035 0.0609 -0.0164 60 H1 1s 0.0066 0.0244 -0.0671 -0.0427 -0.0341 -0.0259 0.0539 -0.0119 0.0726 -0.0280 61 H23 1s -0.1613 0.0177 0.0219 0.0129 -0.0711 0.0241 0.0252 0.0033 -0.0551 0.0071 62 H23 1s -0.0672 0.0712 0.0407 0.0226 -0.0478 0.0565 -0.0667 0.0121 -0.0682 0.0269 63 O1 1s 0.0212 0.0049 -0.0325 -0.0308 -0.0124 0.0030 -0.0006 -0.0165 0.0534 -0.0300 64 O1 1s -0.0561 0.0021 0.0172 0.0576 0.0011 -0.0663 0.0575 0.0323 -0.0315 0.0542 65 O1 2px 0.1935 0.0012 -0.0561 -0.0922 -0.0238 0.0586 -0.0130 -0.0135 0.1519 -0.0364 66 O1 2px 0.1796 -0.0142 -0.0177 -0.0702 -0.0128 0.0788 -0.0261 -0.0163 0.1071 -0.0443 67 O1 2px 0.0700 -0.0270 0.0670 0.0142 0.0154 0.0762 -0.0720 0.0020 -0.0376 -0.0027 68 O1 2pz 0.0131 0.2492 0.2953 -0.0115 0.1252 0.1330 0.0922 0.0368 0.3083 0.0246 69 O1 2pz 0.0157 0.2076 0.2543 -0.0329 0.1005 0.0966 0.0833 0.0379 0.2313 0.0267 70 O1 2pz -0.1723 0.0495 -0.0131 0.1912 0.1742 0.2763 0.0474 0.0262 0.1237 0.0440 71 O1 3d0 -0.0054 -0.0007 -0.0016 0.0032 -0.0002 -0.0044 0.0000 -0.0010 -0.0049 0.0007 72 O1 3d1+ -0.0043 -0.0024 -0.0015 0.0032 0.0005 0.0013 -0.0009 0.0010 0.0007 0.0020 73 O1 3d2+ 0.0061 -0.0014 -0.0014 -0.0023 -0.0018 0.0025 0.0005 -0.0004 0.0034 -0.0015 74 O23 1s -0.0611 0.0313 0.0208 0.0127 -0.0413 0.0038 -0.0248 0.0170 -0.0445 0.0255 75 O23 1s 0.1104 -0.0190 -0.0112 -0.0137 0.1009 0.0207 -0.0460 -0.0342 0.0192 -0.0443 76 O23 2px 0.0774 -0.0521 -0.1936 -0.5465 0.3524 0.1711 -0.2486 -0.0735 0.0563 -0.0522 77 O23 2px 0.0713 -0.0216 -0.1456 -0.4494 0.2980 0.1493 -0.2307 -0.0767 0.0288 -0.0489 78 O23 2px 0.0566 0.0246 0.1049 -0.0372 0.1090 0.1601 -0.2399 0.0079 -0.1382 0.0404 79 O23 2py 0.3641 -0.0350 0.0541 0.2766 -0.0436 -0.1436 0.1126 0.0263 0.1246 0.0090 80 O23 2py 0.2981 0.0050 0.0472 0.2266 -0.0429 -0.1304 0.0607 0.0223 0.0854 0.0004 81 O23 2py 0.0406 0.0354 -0.0118 0.0178 -0.0199 -0.0739 0.0467 -0.0084 0.0289 -0.0259 82 O23 2pz 0.2669 0.2552 -0.3757 0.1569 0.1665 0.3428 0.3180 -0.0406 -0.2409 0.0301 83 O23 2pz 0.2143 0.1966 -0.3222 0.1449 0.1268 0.2910 0.2367 -0.0429 -0.1762 0.0233 84 O23 2pz -0.1709 0.1394 0.1322 0.0347 0.3884 0.3376 0.4361 -0.0167 -0.1532 -0.0097 85 O23 3d2- -0.0084 -0.0008 0.0024 0.0012 -0.0050 0.0020 0.0034 0.0013 -0.0031 0.0008 86 O23 3d1- 0.0000 0.0019 -0.0032 0.0010 -0.0009 0.0012 -0.0042 -0.0002 0.0016 0.0014 87 O23 3d0 0.0062 -0.0010 0.0014 -0.0018 0.0038 -0.0046 -0.0052 0.0010 0.0040 -0.0008 88 O23 3d1+ 0.0014 0.0015 0.0000 0.0032 -0.0021 -0.0014 0.0017 0.0023 -0.0002 0.0001 89 O23 3d2+ 0.0031 0.0005 -0.0008 0.0016 0.0015 -0.0026 0.0000 0.0018 0.0010 -0.0004 90 N12 1s 0.0174 0.0719 -0.0242 -0.0562 -0.0726 -0.0633 0.0068 -0.0035 -0.0049 -0.0068 91 N12 2px -0.0428 -0.1666 0.0619 0.1386 0.1778 0.1501 -0.0199 0.0045 0.0127 0.0235 92 N12 2px -0.0477 -0.1635 0.0400 0.2155 0.1791 0.2442 -0.1093 0.0360 0.0286 0.0492 93 N12 2py -0.0720 -0.2926 0.0996 0.2434 0.3092 0.2678 -0.0401 0.0267 0.0165 0.0339 94 N12 2py -0.0839 -0.2517 0.1191 0.2297 0.2947 0.2913 -0.0324 0.0300 0.0028 0.0575 95 N12 2pz -0.0598 -0.2429 0.0842 0.1954 0.2350 0.2277 -0.0298 0.0139 0.0140 0.0312 96 N12 2pz -0.0638 -0.2937 0.0927 0.2332 0.3199 0.2460 -0.0058 0.0301 0.0322 0.0532 97 N3 1s 0.0068 0.0253 -0.0061 0.0294 -0.0241 0.0300 -0.0825 0.0046 0.0033 0.0055 98 N3 2px 0.0194 0.0660 -0.0151 0.0751 -0.0722 0.0863 -0.2195 0.0152 0.0081 0.0122 99 N3 2px 0.0241 0.0238 -0.0045 0.1005 -0.0410 0.0916 -0.2409 0.0282 0.0082 0.0387 100 N3 2pz -0.0374 -0.1263 0.0288 -0.1612 0.1236 -0.1637 0.4403 -0.0318 -0.0153 -0.0389 101 N3 2pz -0.0334 -0.1581 0.0418 -0.1949 0.1651 -0.2088 0.5455 -0.0568 -0.0343 -0.0719 102 N45 1s -0.0798 0.0405 -0.0574 0.0241 0.0001 0.0155 0.0230 0.0005 0.0501 0.0010 103 N45 2px 0.1984 -0.0992 0.1375 -0.0564 -0.0049 -0.0393 -0.0568 -0.0014 -0.1260 -0.0044 104 N45 2px 0.2226 -0.0532 0.2337 -0.1202 0.0008 -0.0507 -0.0494 -0.0050 -0.1917 -0.0078 105 N45 2py 0.3443 -0.1665 0.2564 -0.1063 -0.0040 -0.0661 -0.1038 -0.0007 -0.2176 0.0015 106 N45 2py 0.2913 -0.1220 0.1966 -0.0692 -0.0312 -0.0520 -0.1061 0.0017 -0.1922 0.0062 107 N45 2pz -0.2808 0.1293 -0.2099 0.0821 0.0033 0.0498 0.0788 0.0000 0.1792 0.0046 108 N45 2pz -0.3149 0.2067 -0.2376 0.1387 0.0000 0.1034 0.1334 0.0046 0.2123 0.0019 109 N6 1s -0.0106 0.0395 0.0405 -0.0134 0.0119 0.0172 0.0018 -0.0007 -0.0529 0.0013 110 N6 2px -0.0494 0.1947 0.2070 -0.0643 0.0619 0.0877 0.0075 -0.0019 -0.2618 0.0085 111 N6 2px -0.0153 0.1801 0.2488 -0.0692 0.0802 0.0988 -0.0012 -0.0009 -0.2903 0.0138 112 N6 2pz -0.0319 0.1349 0.1517 -0.0443 0.0416 0.0583 0.0032 -0.0004 -0.1862 0.0060 113 N6 2pz -0.0337 0.1695 0.1572 -0.0615 0.0503 0.0731 0.0342 -0.0026 -0.2046 0.0024 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1984 -0.1739 -0.1612 -0.1419 -0.1321 -0.1045 -0.0893 Occ. No. 0.9884 1.4317 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0063 -0.0172 -0.0010 -0.0001 0.0002 0.0007 -0.0241 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0171 -0.0369 -0.0012 0.0032 0.0004 0.0033 -0.0533 3 FE1 1s -0.0044 -0.0114 -0.0007 0.0000 -0.0399 -0.0066 -0.0126 0.0016 -0.0056 -0.0511 4 FE1 1s 0.0102 0.0404 -0.0076 -0.0258 0.3530 0.0632 0.1068 -0.0676 0.1192 0.6343 5 FE1 1s 0.0355 0.0060 0.0610 -1.7682 -1.9880 -0.4858 0.4787 0.2916 -3.3368 -0.2967 6 FE1 1s 0.0089 0.0055 0.0030 -0.0836 0.6375 0.0295 -0.7868 -0.0939 -3.5147 -2.0185 7 FE1 2px 0.0016 -0.0003 -0.0002 0.0001 0.0000 0.0017 -0.0001 -0.0021 0.0004 0.0006 8 FE1 2px 0.0118 -0.0023 -0.0013 0.0007 -0.0003 0.0126 -0.0010 -0.0149 0.0031 0.0040 9 FE1 2px -0.0024 -0.0006 -0.0018 0.0011 0.0040 -0.0105 -0.0023 -0.0003 0.0036 0.0067 10 FE1 2px -0.0280 -0.0012 0.0413 -0.0089 -0.0401 0.2751 0.0064 -0.0601 -0.0115 -0.0624 11 FE1 2px 0.0298 -0.0034 -0.0129 -0.0506 0.0105 0.1433 -0.3194 2.1996 0.0217 -0.0968 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0007 -0.0003 0.0033 0.0004 -0.0026 0.0005 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0082 -0.0052 -0.0022 0.0238 0.0025 -0.0190 0.0034 14 FE1 2pz 0.0001 0.0018 0.0006 -0.0111 0.0168 0.0020 -0.0105 -0.0022 0.0006 0.0268 15 FE1 2pz -0.0055 -0.0452 -0.0009 0.0477 -0.1981 -0.0384 0.1881 0.0654 -0.1224 -0.3346 16 FE1 2pz -0.0190 -0.0141 -0.0138 0.6047 0.8392 0.2268 -1.2488 -0.2463 2.5265 1.2530 17 FE1 3d0 -0.0301 0.0557 0.0067 -0.0002 -0.0203 -0.0043 0.0229 0.0039 -0.0200 -0.0272 18 FE1 3d0 -0.0030 0.0315 0.0038 0.0143 -0.0027 -0.0044 0.0116 0.0018 0.0071 -0.0178 19 FE1 3d0 -0.0170 0.0183 -0.0096 0.0971 0.1438 0.0720 0.0334 -0.0254 -0.0083 0.1141 20 FE1 3d1+ -0.6478 -0.0260 -0.0128 -0.0004 0.0033 -0.0089 -0.0071 -0.0204 0.0064 0.0062 21 FE1 3d1+ -0.2035 -0.0104 -0.0062 -0.0003 0.0023 -0.0166 -0.0062 0.0026 0.0037 0.0027 22 FE1 3d1+ 0.0794 0.0044 -0.0503 0.0100 0.0229 -0.0422 0.1050 -0.3749 -0.0271 0.0887 23 FE1 3d2+ 0.1476 0.0008 -0.0215 -0.0006 -0.0029 0.0151 0.0061 -0.0015 -0.0049 -0.0017 24 FE1 3d2+ 0.0396 -0.0005 -0.0002 -0.0013 -0.0059 0.0056 0.0003 -0.0104 -0.0022 -0.0114 25 FE1 3d2+ -0.0294 0.0045 -0.0439 0.0043 0.0463 0.0796 0.0124 0.2069 0.0001 0.1452 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0017 0.0019 -0.0018 0.0171 -0.0129 0.0003 -0.0114 0.0008 0.0146 -0.0320 31 FE2 1s 0.0036 0.0033 -0.0039 0.0425 -0.0289 0.0000 -0.0215 0.0023 0.0330 -0.0758 32 FE2 1s 0.0030 0.0081 -0.0026 0.0236 -0.0286 0.0031 -0.0423 0.0002 0.0338 -0.0604 33 FE2 1s -0.0130 -0.0549 0.0139 -0.2690 0.1572 0.0057 0.1422 -0.0166 -0.2806 0.4754 34 FE2 1s -0.0401 -0.0036 -0.0608 1.4973 1.6253 0.5011 -1.3302 -0.3241 2.7312 2.6404 35 FE2 1s -0.0058 -0.0042 -0.0040 -0.5139 0.1637 0.0123 1.1307 0.0841 3.9319 0.3725 36 FE2 2px 0.0002 -0.0003 0.0023 -0.0002 -0.0005 0.0035 -0.0001 0.0000 -0.0003 0.0000 37 FE2 2px 0.0013 -0.0022 0.0166 -0.0012 -0.0038 0.0259 -0.0009 -0.0001 -0.0025 -0.0004 38 FE2 2px -0.0002 0.0004 -0.0104 -0.0020 -0.0012 -0.0044 -0.0049 0.0114 -0.0008 0.0003 39 FE2 2px 0.0242 0.0086 -0.0368 0.0368 0.0209 0.1405 0.0981 -0.2210 0.0137 -0.0239 40 FE2 2px -0.0109 -0.0048 0.0758 -0.0305 0.0084 -1.7310 -0.0180 -1.3638 0.0029 0.0290 41 FE2 2pz -0.0001 -0.0004 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0007 42 FE2 2pz -0.0006 -0.0032 -0.0001 -0.0145 -0.0156 -0.0013 -0.0084 -0.0024 -0.0047 -0.0049 43 FE2 2pz 0.0021 0.0054 0.0005 0.0318 0.0011 -0.0021 0.0140 0.0006 0.0186 -0.0299 44 FE2 2pz -0.0118 -0.0501 -0.0039 -0.3562 -0.0995 0.0299 -0.2802 0.0016 -0.1605 0.2729 45 FE2 2pz -0.0084 -0.0052 -0.0125 1.3241 1.3212 0.0760 0.8123 0.0205 1.9242 0.6591 46 FE2 3d0 -0.2879 -0.7623 -0.0746 0.0201 0.0161 -0.0010 0.0175 0.0001 0.0212 0.0031 47 FE2 3d0 -0.0724 -0.2098 -0.0192 0.0005 -0.0030 0.0010 0.0131 -0.0028 0.0010 0.0043 48 FE2 3d0 0.0127 -0.0141 0.0299 -0.1471 -0.1107 -0.0778 0.0474 0.1131 -0.2319 -0.0949 49 FE2 3d1+ 0.2288 -0.2789 0.7839 0.0028 0.0025 -0.0182 0.0025 -0.0210 0.0042 0.0006 50 FE2 3d1+ 0.0570 -0.0729 0.1534 0.0000 -0.0012 0.0131 0.0009 -0.0049 -0.0003 -0.0032 51 FE2 3d1+ 0.0262 0.0113 -0.1211 -0.0174 -0.0088 -0.2513 0.0387 -0.2451 -0.0359 -0.0122 52 FE2 3d2+ -0.4681 0.3687 0.4370 0.0003 -0.0010 0.0103 0.0006 -0.0056 -0.0011 0.0045 53 FE2 3d2+ -0.1037 0.0948 0.0790 -0.0031 -0.0050 0.0111 -0.0002 0.0071 -0.0041 -0.0056 54 FE2 3d2+ -0.0114 -0.0019 -0.0481 0.0268 0.0411 -0.1448 -0.0017 -0.1743 0.0400 0.0869 55 FE2 4f0 0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0001 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0004 59 H1 1s 0.0138 -0.0113 0.0273 -0.0073 0.0184 -0.0041 0.0191 0.0090 -0.0180 0.0349 60 H1 1s 0.0253 -0.0057 0.0443 0.0380 -0.0584 -0.0651 -0.0437 0.0017 0.0733 -0.1569 61 H23 1s -0.0238 -0.0144 -0.0299 -0.0154 0.0315 0.0034 0.0348 -0.0048 -0.0322 0.0730 62 H23 1s -0.0271 -0.0008 -0.0443 0.0988 -0.0695 0.0372 -0.0107 -0.0027 0.1379 -0.3166 63 O1 1s 0.0254 -0.0047 0.0448 -0.0228 0.0425 -0.0331 0.0296 0.0244 -0.0236 0.0515 64 O1 1s -0.0390 0.0059 -0.0553 0.0782 -0.1378 0.1775 -0.0778 -0.1082 0.0861 -0.2079 65 O1 2px 0.0276 -0.0205 0.0702 0.0183 -0.0268 0.0504 -0.0071 -0.0410 0.0160 -0.0137 66 O1 2px 0.0347 -0.0227 0.0685 -0.0105 -0.0301 0.1032 -0.0340 -0.0764 0.0095 0.0088 67 O1 2px 0.0052 -0.0017 -0.0073 -0.1503 0.1942 0.3715 0.1544 -0.0656 -0.2487 0.5355 68 O1 2pz -0.0485 0.0469 0.1101 -0.0194 -0.0046 -0.0394 0.0295 -0.0465 -0.0047 0.0211 69 O1 2pz -0.0509 0.0429 0.0940 -0.0251 0.0017 -0.0528 0.0557 -0.0604 -0.0150 0.0440 70 O1 2pz -0.0495 0.0151 0.0487 0.1930 0.1520 -0.1484 -0.1572 -0.5258 0.2618 0.0340 71 O1 3d0 -0.0009 0.0007 -0.0021 -0.0008 0.0006 -0.0036 -0.0019 0.0019 0.0006 0.0002 72 O1 3d1+ -0.0023 0.0003 0.0023 0.0011 0.0012 0.0007 -0.0007 0.0014 0.0008 0.0001 73 O1 3d2+ 0.0014 -0.0010 0.0023 0.0013 -0.0021 0.0031 -0.0010 -0.0021 0.0006 -0.0009 74 O23 1s -0.0305 -0.0060 -0.0447 -0.0431 0.0757 0.0324 0.0618 -0.0174 -0.0423 0.1122 75 O23 1s 0.0505 0.0200 0.0558 0.1490 -0.2240 -0.1717 -0.2159 0.0872 0.1848 -0.4065 76 O23 2px -0.0548 0.0621 0.0262 -0.0146 0.0043 0.0873 0.0136 -0.0581 -0.0106 -0.0078 77 O23 2px -0.0478 0.0629 0.0192 0.0126 -0.0020 0.0484 0.0334 -0.0399 -0.0005 -0.0545 78 O23 2px -0.0356 0.0195 -0.0829 0.2483 -0.0344 0.6124 0.2021 -0.2511 0.2107 -0.2816 79 O23 2py 0.0850 -0.0066 0.0702 -0.0254 0.0433 0.0110 0.0331 -0.0063 -0.0247 0.0573 80 O23 2py 0.0960 -0.0004 0.0682 0.0298 0.0387 0.0738 0.1138 -0.0456 -0.0157 0.0116 81 O23 2py 0.0391 0.0025 0.0320 0.2744 -0.3507 -0.0044 -0.0559 0.0550 0.3235 -1.3128 82 O23 2pz 0.0835 0.0620 -0.0968 -0.0409 -0.0133 0.0311 0.0574 0.0480 -0.0213 0.0406 83 O23 2pz 0.0802 0.0535 -0.0831 -0.0574 -0.0089 0.0315 0.0876 0.0596 -0.0377 0.0785 84 O23 2pz 0.0246 0.0345 -0.1004 0.2917 0.2321 0.5141 -0.3953 0.3377 0.3948 0.0724 85 O23 3d2- -0.0010 -0.0013 -0.0023 0.0019 -0.0028 -0.0039 -0.0027 0.0023 0.0008 -0.0019 86 O23 3d1- -0.0025 -0.0012 0.0019 -0.0018 -0.0019 -0.0003 -0.0003 0.0004 -0.0003 0.0002 87 O23 3d0 0.0013 0.0003 0.0022 -0.0013 0.0002 0.0040 -0.0027 -0.0024 0.0010 0.0010 88 O23 3d1+ -0.0006 -0.0003 0.0010 -0.0012 -0.0011 0.0010 0.0004 0.0029 -0.0008 -0.0001 89 O23 3d2+ 0.0022 0.0001 0.0009 -0.0012 0.0018 -0.0006 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0016 0.0087 -0.0306 0.0036 0.0250 -0.0046 -0.0128 -0.0357 91 N12 2px -0.0263 0.0065 0.0038 -0.0104 0.0196 -0.0215 0.0042 0.0639 -0.0074 0.0279 92 N12 2px -0.0585 0.0053 0.0175 0.0034 -0.0113 -0.0020 0.0552 -0.0064 -0.0455 -0.0116 93 N12 2py -0.0369 0.0118 0.0048 -0.0167 0.0294 -0.0002 0.0254 -0.0397 -0.0143 0.0713 94 N12 2py -0.0664 0.0127 -0.0093 0.0109 0.0162 0.0288 0.1507 -0.1388 -0.0925 0.1502 95 N12 2pz -0.0325 0.0102 0.0039 -0.0052 0.0436 0.0081 -0.0722 -0.0242 0.0772 0.0928 96 N12 2pz -0.0552 0.0125 0.0138 -0.0129 0.0114 0.0034 -0.0307 -0.0772 0.0749 0.0843 97 N3 1s -0.0098 -0.0008 0.0011 0.0044 -0.0127 -0.0081 0.0064 0.0096 -0.0034 -0.0160 98 N3 2px -0.0223 -0.0011 0.0024 0.0070 0.0029 -0.0074 -0.0371 0.0007 0.0326 0.0145 99 N3 2px -0.0529 -0.0010 0.0028 -0.0068 0.0337 0.0168 -0.0850 -0.1487 0.0920 0.0651 100 N3 2pz 0.0620 0.0046 -0.0045 -0.0106 0.0191 0.0139 0.0040 0.0073 0.0077 0.0527 101 N3 2pz 0.1045 0.0070 -0.0143 -0.0241 0.0019 0.0087 0.0490 0.0735 -0.0280 0.0639 102 N45 1s 0.0002 0.0021 0.0198 0.0448 -0.0009 0.0141 0.0082 0.0053 0.0240 -0.0401 103 N45 2px -0.0006 -0.0004 -0.0569 -0.0154 0.0285 -0.0989 0.0207 -0.0350 -0.0075 0.0292 104 N45 2px 0.0142 -0.0025 -0.1022 0.0330 0.0588 -0.1032 0.1175 -0.0317 0.0063 -0.0222 105 N45 2py 0.0028 -0.0082 -0.0967 -0.0277 0.0376 0.0461 0.0382 0.0441 -0.0366 0.0990 106 N45 2py 0.0000 -0.0077 -0.1009 0.0712 0.1050 0.1322 0.1732 0.1446 -0.0210 0.1699 107 N45 2pz 0.0018 0.0109 0.0808 0.0941 0.0410 -0.0044 0.0751 0.0172 0.1079 -0.0596 108 N45 2pz -0.0041 0.0008 0.1227 0.0345 -0.0585 -0.0425 -0.0360 0.0694 0.1664 -0.2308 109 N6 1s 0.0016 0.0030 -0.0202 0.0230 0.0018 -0.0151 0.0040 0.0000 0.0139 -0.0194 110 N6 2px 0.0086 0.0121 -0.1121 0.0154 -0.0210 -0.0062 -0.0244 0.0176 0.0191 -0.0469 111 N6 2px 0.0098 0.0175 -0.1577 -0.0220 -0.0485 0.1111 -0.1020 0.0564 0.0284 -0.0544 112 N6 2pz 0.0058 0.0135 -0.0795 0.0490 0.0238 0.0018 0.0464 0.0006 0.0557 -0.0388 113 N6 2pz 0.0133 0.0110 -0.1088 0.0293 -0.0065 0.0406 0.0403 0.0136 0.0802 -0.1133 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0769 -0.0555 -0.0403 -0.0300 -0.0242 -0.0194 -0.0039 0.0082 0.0129 0.0367 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0021 -0.0020 -0.0014 -0.0022 0.0055 -0.0077 0.0029 0.0174 0.0156 -0.0001 2 FE1 1s 0.0043 -0.0040 0.0000 -0.0018 0.0119 -0.0165 0.0019 0.0399 0.0135 0.0074 3 FE1 1s 0.0059 -0.0059 -0.0152 -0.0170 0.0120 -0.0180 0.0222 0.0362 0.1184 -0.0295 4 FE1 1s -0.1235 0.0015 0.3711 0.1494 0.5367 -0.0978 0.3800 0.6098 -2.1363 0.4540 5 FE1 1s -0.2482 0.5061 3.7749 0.1933 -2.8333 0.1888 -0.2680 -4.9477 -0.7996 -2.7183 6 FE1 1s 0.1738 0.3792 1.8591 0.3765 -0.6437 0.1715 -0.5362 -1.7333 -0.8175 -0.6030 7 FE1 2px 0.0023 0.0002 0.0007 -0.0010 -0.0010 0.0026 -0.0015 0.0006 -0.0001 -0.0015 8 FE1 2px 0.0167 0.0014 0.0049 -0.0068 -0.0075 0.0190 -0.0110 0.0046 -0.0009 -0.0108 9 FE1 2px 0.0194 -0.0027 0.0038 -0.0162 0.0026 0.0071 0.0028 -0.0116 -0.0075 0.0056 10 FE1 2px -0.5042 -0.1422 -0.0474 0.3970 -0.0028 0.1411 -0.0859 0.0428 0.0253 -0.0326 11 FE1 2px 0.1415 1.1530 -0.0109 0.2074 -0.4388 0.5180 -0.3985 1.0982 0.2870 -0.9903 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0005 -0.0008 -0.0030 0.0037 0.0081 -0.0041 -0.0009 13 FE1 2pz -0.0054 -0.0053 0.0001 -0.0033 -0.0056 -0.0220 0.0272 0.0592 -0.0300 -0.0065 14 FE1 2pz -0.0088 -0.0040 0.0057 0.0032 -0.0418 -0.0187 0.0167 -0.0148 0.0066 -0.0145 15 FE1 2pz 0.0839 0.0083 -0.3126 -0.1607 0.2644 0.2566 -0.5765 0.3375 0.6365 0.2137 16 FE1 2pz -0.1677 -0.3806 -1.2406 -0.2456 1.2522 -0.3843 1.2533 3.5278 0.5490 1.4899 17 FE1 3d0 0.0038 0.0001 0.0033 0.0004 0.0320 -0.0098 0.0732 0.0334 0.0807 0.0181 18 FE1 3d0 0.0029 0.0018 0.0209 0.0026 0.0255 -0.0088 0.0866 0.0090 -0.0038 -0.0200 19 FE1 3d0 0.0205 0.0113 -0.3500 0.2174 -0.5106 -0.0823 -0.4205 -0.9785 0.0910 0.1037 20 FE1 3d1+ -0.0162 -0.0247 0.0033 0.0152 -0.0137 0.0642 -0.0048 -0.0078 -0.0074 0.0067 21 FE1 3d1+ 0.0143 0.0030 0.0020 0.0036 -0.0209 0.0421 -0.0036 0.0037 0.0030 0.0039 22 FE1 3d1+ 0.1493 -0.0247 -0.0224 0.0452 0.3037 -0.1996 0.1828 -0.2725 -0.1993 0.2084 23 FE1 3d2+ 0.0137 0.0160 -0.0016 -0.0009 -0.0206 0.0391 0.0097 0.0251 0.0113 -0.0110 24 FE1 3d2+ -0.0172 -0.0231 0.0039 -0.0084 -0.0290 0.0300 -0.0066 0.0257 0.0220 -0.0128 25 FE1 3d2+ 0.3351 0.5149 -0.0796 0.3567 0.2959 -0.0894 0.1714 -0.1384 -0.2473 0.1348 26 FE1 4f0 0.0003 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0021 -0.0007 0.0006 0.0006 27 FE1 4f1+ -0.0004 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0004 0.0003 -0.0001 -0.0010 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0006 0.0003 -0.0014 0.0002 -0.0008 0.0002 0.0008 29 FE1 4f3+ -0.0001 0.0000 0.0005 -0.0001 0.0005 -0.0002 -0.0008 0.0000 -0.0013 0.0002 30 FE2 1s -0.0004 -0.0015 0.0068 0.0060 -0.0341 -0.0028 -0.0391 0.0137 0.0434 0.0960 31 FE2 1s 0.0007 -0.0042 0.0084 0.0122 -0.0789 -0.0072 -0.0777 0.0293 0.0785 0.1990 32 FE2 1s -0.0075 -0.0004 0.0435 0.0202 -0.0785 -0.0042 -0.1385 0.0396 0.1851 0.3095 33 FE2 1s -0.0361 -0.0436 -0.2218 0.0262 -0.2023 -0.3179 1.5218 -0.1723 -2.3712 -2.3312 34 FE2 1s -0.2220 -0.5583 -3.3846 -0.2196 1.9277 -0.4256 -0.3322 5.1336 3.9088 4.1404 35 FE2 1s 0.1219 -0.3396 -2.0587 -0.3943 1.0509 0.0488 0.4305 1.4976 0.4377 0.3422 36 FE2 2px 0.0019 0.0000 0.0003 -0.0034 -0.0037 0.0037 -0.0015 0.0036 0.0024 -0.0049 37 FE2 2px 0.0140 0.0002 0.0022 -0.0251 -0.0272 0.0272 -0.0111 0.0265 0.0177 -0.0358 38 FE2 2px 0.0066 0.0058 -0.0014 0.0082 -0.0175 0.0203 -0.0088 0.0202 0.0087 -0.0236 39 FE2 2px -0.3425 -0.3405 0.0213 -0.0910 0.3579 -0.3522 0.2139 -0.4892 -0.2034 0.5555 40 FE2 2px 1.0709 -0.3908 0.2444 -1.5519 -0.5084 -0.3927 -0.2356 0.0525 0.3046 -0.1800 41 FE2 2pz 0.0014 0.0005 -0.0019 -0.0018 0.0104 0.0035 -0.0004 -0.0029 0.0028 -0.0051 42 FE2 2pz 0.0100 0.0040 -0.0142 -0.0131 0.0767 0.0261 -0.0032 -0.0210 0.0205 -0.0372 43 FE2 2pz 0.0085 0.0028 -0.0031 0.0014 0.0125 0.0064 0.0123 -0.0442 -0.0275 -0.0230 44 FE2 2pz -0.1781 -0.0849 0.0992 0.0304 -0.6401 -0.2702 -0.1017 1.1724 0.1582 0.8326 45 FE2 2pz 0.1954 -0.3149 -2.8706 -0.6335 2.2358 0.4450 -0.6789 2.1125 1.2938 0.9918 46 FE2 3d0 -0.0043 0.0097 0.0727 0.0133 0.0108 -0.0011 0.0248 -0.0268 0.0248 -0.0013 47 FE2 3d0 0.0024 0.0066 0.0370 0.0102 0.0661 -0.0017 0.0502 0.0082 -0.0469 -0.0175 48 FE2 3d0 -0.0668 -0.1248 -0.4499 -0.4086 -0.7113 0.1745 -1.1433 1.0023 0.8327 0.4596 49 FE2 3d1+ 0.0000 0.0493 -0.0032 0.0088 0.0046 -0.0115 0.0053 -0.0055 -0.0055 0.0142 50 FE2 3d1+ -0.0334 0.0048 -0.0060 0.0102 -0.0023 0.0045 -0.0006 0.0010 0.0036 -0.0124 51 FE2 3d1+ 0.0259 -0.2976 0.0941 -0.2675 0.0535 -0.0337 -0.0997 0.0541 0.0773 -0.1085 52 FE2 3d2+ 0.0453 -0.0320 0.0069 -0.0116 -0.0002 -0.0073 -0.0075 0.0041 -0.0009 -0.0028 53 FE2 3d2+ -0.0160 -0.0293 0.0073 -0.0047 -0.0011 0.0099 -0.0115 0.0111 0.0095 -0.0086 54 FE2 3d2+ 0.3973 0.3046 -0.0925 0.0719 -0.0103 -0.2331 0.1583 -0.2171 -0.0744 0.2030 55 FE2 4f0 -0.0008 0.0005 0.0020 0.0007 0.0005 -0.0003 0.0013 0.0002 -0.0015 -0.0008 56 FE2 4f1+ -0.0012 0.0006 0.0003 -0.0019 -0.0011 0.0009 0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0011 -0.0013 0.0007 -0.0014 -0.0007 0.0006 0.0003 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0015 0.0003 -0.0001 -0.0001 0.0000 0.0000 -0.0009 0.0007 59 H1 1s -0.0310 -0.0495 -0.0119 0.0020 -0.0148 0.0148 0.0227 0.0094 -0.0803 -0.0146 60 H1 1s 0.2971 0.2816 0.0427 -0.1417 -0.1258 -0.0991 0.0779 0.1623 -0.2384 -0.2245 61 H23 1s 0.0098 0.0389 -0.0270 -0.0033 -0.0475 -0.0498 0.0025 0.0458 -0.1252 -0.0565 62 H23 1s -0.2255 -0.2768 0.0581 0.1313 0.0963 0.0518 0.3056 0.0348 -0.5579 -0.3316 63 O1 1s -0.0455 -0.0388 0.0000 0.0281 0.0096 -0.0107 0.0486 -0.0193 -0.0424 -0.0067 64 O1 1s 0.0468 0.0357 0.0185 -0.0453 -0.0378 0.0500 -0.1264 0.0726 0.1365 0.0335 65 O1 2px 0.0794 0.1182 0.0212 -0.0080 0.0441 -0.0479 0.0131 -0.0176 0.0664 -0.0612 66 O1 2px 0.0338 0.1309 0.0228 0.0051 0.0408 -0.0830 -0.0355 -0.0477 0.1925 -0.0494 67 O1 2px -1.5531 -1.6106 -0.1553 0.6844 -0.0531 0.2942 0.3298 -0.2479 -0.8722 0.8353 68 O1 2pz -0.0163 0.0173 0.0495 0.0651 0.0844 0.0327 -0.0200 0.0475 -0.0443 -0.0550 69 O1 2pz -0.0141 0.0177 0.0780 0.0757 0.2096 0.0496 -0.0136 0.0769 -0.0975 -0.0538 70 O1 2pz 0.2316 -0.3408 -0.3916 -0.4473 -0.6640 -0.7384 0.5166 -1.1597 0.2268 0.2999 71 O1 3d0 -0.0020 0.0014 -0.0001 0.0019 0.0020 -0.0028 0.0008 -0.0033 0.0012 0.0027 72 O1 3d1+ 0.0002 -0.0011 -0.0013 -0.0007 -0.0028 -0.0025 0.0041 -0.0062 -0.0022 -0.0055 73 O1 3d2+ 0.0016 0.0017 -0.0012 -0.0031 -0.0025 -0.0007 0.0000 0.0033 -0.0088 -0.0056 74 O23 1s 0.0189 0.0377 0.0113 -0.0256 -0.0407 -0.0153 0.0403 0.0321 -0.0487 -0.1020 75 O23 1s 0.0423 -0.0271 0.0178 0.0653 0.1167 0.0318 -0.0774 -0.0836 0.1065 0.4119 76 O23 2px -0.0835 0.0384 -0.0174 -0.0981 -0.1081 -0.0526 -0.1130 0.0978 0.0034 -0.0482 77 O23 2px -0.1133 0.0455 -0.0129 -0.1455 -0.1476 -0.0896 -0.1472 0.1782 -0.0551 -0.1362 78 O23 2px -0.0999 -0.2408 -0.2029 1.4542 1.7354 0.3392 1.2025 -1.7134 -0.4314 1.0999 79 O23 2py 0.1101 0.0887 -0.0484 0.0450 -0.0643 -0.0802 -0.0446 0.0506 -0.0908 0.1195 80 O23 2py 0.0944 0.1041 -0.0496 0.0847 0.0279 -0.1199 0.0145 0.0680 -0.2932 0.1468 81 O23 2py -1.1919 -1.4727 0.3056 -0.1667 0.8608 0.9053 -0.0251 -0.5694 1.1600 -0.6966 82 O23 2pz 0.0130 -0.0024 0.1145 -0.0916 0.1508 -0.0037 0.0098 0.0366 -0.0679 -0.0511 83 O23 2pz 0.0129 0.0114 0.1748 -0.1343 0.3226 0.0368 0.0058 0.0973 -0.1296 -0.0434 84 O23 2pz -0.1431 0.3026 -0.9864 1.4140 -1.0810 -0.1809 0.5418 -0.8843 0.3255 -0.8379 85 O23 3d2- -0.0031 -0.0040 -0.0028 0.0026 -0.0005 -0.0021 0.0018 0.0015 -0.0157 -0.0044 86 O23 3d1- 0.0016 -0.0033 0.0035 -0.0007 0.0061 -0.0012 -0.0084 0.0056 0.0018 0.0145 87 O23 3d0 0.0020 -0.0009 0.0017 -0.0015 -0.0010 0.0047 -0.0006 -0.0010 0.0040 -0.0009 88 O23 3d1+ -0.0028 0.0046 0.0009 -0.0033 0.0015 0.0064 -0.0003 0.0036 0.0018 0.0105 89 O23 3d2+ -0.0031 -0.0019 0.0017 -0.0013 0.0006 -0.0014 -0.0021 -0.0007 0.0104 0.0025 90 N12 1s 0.0056 -0.0031 0.0041 0.0016 0.0147 -0.0014 -0.0020 0.0645 -0.0340 0.0108 91 N12 2px -0.0538 -0.0152 -0.0156 -0.0597 0.0441 -0.2254 0.0345 -0.1537 0.0303 0.0960 92 N12 2px -0.2942 -0.2144 -0.0907 -0.1682 0.0410 -0.6196 -0.0222 -0.4548 0.1676 0.3533 93 N12 2py 0.0185 0.0015 -0.0274 0.0639 -0.0709 0.1525 0.1100 -0.0615 0.0563 0.0357 94 N12 2py 0.1456 0.1208 -0.2025 0.3017 -0.1383 0.4306 0.2855 -0.2478 0.1140 0.2812 95 N12 2pz -0.0327 -0.0188 0.0441 -0.0240 0.0175 -0.0187 -0.2333 -0.1737 -0.0834 -0.1012 96 N12 2pz -0.0816 -0.0533 0.1471 -0.0873 0.0934 -0.0227 -0.6189 -0.4634 -0.1945 -0.4501 97 N3 1s 0.0001 0.0014 0.0017 -0.0031 0.0118 -0.0082 0.0034 0.0235 -0.0200 0.0149 98 N3 2px 0.0141 0.0148 0.0157 0.0185 0.0051 0.0868 -0.0393 -0.0862 -0.0578 0.1029 99 N3 2px -0.0031 0.0230 0.0860 0.0916 0.0849 0.2287 -0.0109 -0.2846 -0.2090 0.3286 100 N3 2pz 0.0152 0.0320 0.0038 0.0095 -0.0396 0.0717 -0.0604 -0.0858 -0.0024 -0.0218 101 N3 2pz 0.0742 0.1062 0.0331 0.0192 -0.0294 0.2037 -0.1128 -0.2215 -0.0151 -0.0766 102 N45 1s 0.0010 -0.0118 -0.0018 0.0044 -0.0751 -0.0100 -0.0083 0.0046 -0.0153 0.0240 103 N45 2px -0.1872 0.1666 0.0041 0.2253 0.0826 -0.0519 -0.0263 0.0229 0.0337 -0.0933 104 N45 2px -0.7035 0.3700 0.0086 0.6363 0.2132 -0.1195 -0.1714 0.0592 0.1173 -0.3393 105 N45 2py 0.1108 -0.1325 0.1015 0.0339 0.0827 -0.0079 0.0187 0.0075 0.0174 -0.1256 106 N45 2py 0.4455 -0.3178 0.2155 0.0307 0.1095 -0.0648 0.0204 -0.0954 -0.0150 -0.3761 107 N45 2pz 0.0667 -0.0688 0.2550 0.1447 -0.1899 -0.1022 -0.0414 0.0280 0.0763 0.0472 108 N45 2pz 0.1188 -0.2529 0.6556 0.4326 -1.3532 -0.3727 -0.5575 0.4651 0.6780 0.2727 109 N6 1s -0.0023 0.0056 -0.0017 0.0117 -0.0248 -0.0141 0.0033 -0.0085 -0.0211 0.0304 110 N6 2px 0.0134 -0.0452 -0.0560 0.1624 -0.0179 -0.0604 -0.0526 0.0035 0.0049 0.0568 111 N6 2px 0.0346 -0.1114 -0.1457 0.5389 0.0661 -0.2795 -0.0480 -0.0549 -0.0370 0.3649 112 N6 2pz -0.0998 0.0868 0.1232 -0.0777 -0.0820 0.0351 0.0593 -0.0298 -0.0137 0.0803 113 N6 2pz -0.3070 0.2223 0.3289 -0.2920 -0.4732 0.0646 0.0624 -0.0056 0.0507 0.4644 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0498 0.0764 0.0886 0.1159 0.1230 0.1572 0.1610 0.1965 0.2055 0.2176 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0337 -0.0063 -0.0635 -0.0002 0.0823 -0.0177 0.0345 -0.0057 0.0105 -0.0082 2 FE1 1s -0.0658 -0.0123 -0.1217 0.0089 0.1616 -0.0155 0.0475 0.0037 0.0146 -0.0137 3 FE1 1s -0.1104 -0.0239 -0.2281 -0.0437 0.2747 -0.1488 0.2107 -0.0818 0.0613 -0.0383 4 FE1 1s 0.8024 0.6804 1.8110 1.2662 -0.3262 2.1799 -2.5711 0.2112 -0.3600 0.1673 5 FE1 1s -1.3942 4.3626 5.4343 4.9796 6.5941 -3.5431 5.7646 3.9698 2.9240 -2.2397 6 FE1 1s -0.1462 0.5049 0.5581 0.5113 0.4030 -0.2551 0.4776 0.3304 0.0440 -0.0980 7 FE1 2px 0.0021 0.0045 -0.0027 0.0027 0.0007 -0.0129 -0.0100 -0.0027 -0.0060 -0.0006 8 FE1 2px 0.0151 0.0330 -0.0197 0.0200 0.0054 -0.0941 -0.0728 -0.0196 -0.0435 -0.0040 9 FE1 2px 0.0138 0.0324 -0.0290 0.0271 -0.0033 -0.0717 -0.0563 -0.0134 -0.0467 -0.0201 10 FE1 2px -0.2129 -0.8110 0.6309 -0.3863 0.1804 0.9383 0.7869 0.1103 0.7476 0.3268 11 FE1 2px -0.4361 0.3442 0.7033 -0.6443 0.3977 -0.6955 -0.6209 0.1669 -0.0112 -0.5078 12 FE1 2pz -0.0007 -0.0003 -0.0026 -0.0021 -0.0002 -0.0082 0.0119 0.0005 -0.0007 -0.0002 13 FE1 2pz -0.0048 -0.0022 -0.0188 -0.0156 -0.0019 -0.0594 0.0864 0.0034 -0.0051 -0.0012 14 FE1 2pz -0.0209 0.0151 0.0025 0.0108 0.0267 -0.0597 0.0870 0.0410 -0.0142 -0.0039 15 FE1 2pz 0.2904 -0.6379 -0.1501 -0.8627 -1.7488 0.5115 -1.1318 -0.7511 0.3900 0.1834 16 FE1 2pz 0.6161 -1.4613 -1.6781 -1.4881 -1.4808 0.8325 -1.4621 -1.2677 -0.5295 0.4723 17 FE1 3d0 -0.0082 0.0180 0.0215 0.0263 0.0492 0.0345 -0.0340 -0.0908 0.0298 -0.0094 18 FE1 3d0 0.0116 0.0516 0.0717 0.0507 0.0513 0.0272 -0.0227 -0.1246 0.0337 -0.0092 19 FE1 3d0 -0.4603 -0.1959 -0.9437 -0.0269 0.3198 -0.2129 0.5224 3.1663 -1.4401 0.1848 20 FE1 3d1+ 0.0196 -0.0002 -0.0009 -0.0057 0.0037 -0.0481 -0.0274 -0.0047 0.0021 -0.0328 21 FE1 3d1+ 0.0212 0.0092 0.0012 -0.0292 0.0068 0.0188 0.0267 -0.0007 0.0473 -0.0264 22 FE1 3d1+ -0.2881 -0.0789 0.0016 0.0937 -0.0931 0.1625 -0.0321 -0.0231 -0.2516 -0.3068 23 FE1 3d2+ 0.0083 0.0162 -0.0017 0.0013 -0.0012 0.0202 0.0242 0.0064 0.0492 -0.0033 24 FE1 3d2+ 0.0275 0.0114 -0.0045 0.0201 0.0015 -0.0223 0.0072 0.0049 0.0457 0.0454 25 FE1 3d2+ -0.5479 -0.1610 0.1092 -0.1536 -0.0367 -0.0852 -0.3691 0.0839 -0.7109 -0.1049 26 FE1 4f0 -0.0013 0.0009 -0.0003 0.0011 0.0017 0.0010 0.0001 0.0017 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0001 0.0004 -0.0012 0.0000 -0.0004 -0.0004 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 0.0002 -0.0003 0.0002 0.0007 0.0007 0.0005 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0014 0.0012 -0.0018 -0.0010 0.0005 0.0000 30 FE2 1s -0.0281 0.0226 0.0239 0.0276 0.0069 0.0109 -0.0096 -0.0170 -0.0127 0.0044 31 FE2 1s -0.0602 0.0458 0.0508 0.0636 0.0241 0.0333 -0.0358 -0.0432 -0.0199 0.0098 32 FE2 1s -0.0825 0.0783 0.0745 0.0625 -0.0223 -0.0151 0.0434 -0.0221 -0.0740 0.0130 33 FE2 1s 0.5919 -0.3851 -0.4135 0.1113 1.1599 1.3495 -1.9306 -1.1265 1.2231 -0.1796 34 FE2 1s 0.2170 -4.4875 -6.4357 -5.3995 -6.1745 2.2578 -4.1338 -3.3445 -3.1656 2.2060 35 FE2 1s 0.3800 -0.4976 -0.3812 -0.5849 -0.7154 0.1393 -0.3261 -0.5302 -0.1003 0.1234 36 FE2 2px 0.0018 -0.0100 -0.0007 0.0161 -0.0022 -0.0011 0.0010 -0.0026 -0.0040 -0.0019 37 FE2 2px 0.0135 -0.0740 -0.0050 0.1192 -0.0166 -0.0082 0.0072 -0.0190 -0.0296 -0.0141 38 FE2 2px -0.0080 -0.0532 -0.0041 0.0687 -0.0183 -0.0096 -0.0036 -0.0097 -0.0170 -0.0387 39 FE2 2px 0.2001 1.2536 -0.1802 -1.3133 0.2345 0.1513 -0.0434 0.1624 0.2752 0.7223 40 FE2 2px 1.0169 0.1101 -0.4007 0.5289 -0.0842 0.7501 0.6015 -0.0588 -0.1034 -0.1413 41 FE2 2pz 0.0001 -0.0006 -0.0018 0.0038 0.0104 0.0072 -0.0090 0.0034 0.0043 -0.0025 42 FE2 2pz 0.0005 -0.0044 -0.0133 0.0283 0.0765 0.0534 -0.0666 0.0251 0.0322 -0.0189 43 FE2 2pz -0.0061 0.0356 0.0345 0.0549 0.0697 0.0254 -0.0179 0.0194 0.0017 -0.0099 44 FE2 2pz 0.1293 -0.5432 -0.3687 -0.8569 -1.3201 0.0733 -0.4690 -1.5968 0.3242 0.2540 45 FE2 2pz 0.4704 -1.4500 -1.6961 -1.7121 -2.0242 0.6114 -1.1968 -1.0856 -0.6588 0.5423 46 FE2 3d0 -0.0108 0.0220 0.0045 0.0206 0.0466 0.0147 -0.0029 -0.0467 -0.0160 0.0028 47 FE2 3d0 0.0210 0.0269 0.0204 0.0186 0.0127 0.0351 -0.0280 -0.0532 -0.0099 0.0020 48 FE2 3d0 0.0257 -1.0876 -0.4277 -0.9496 -1.2616 -0.3907 -0.2842 0.3556 1.2998 -0.1658 49 FE2 3d1+ -0.0161 0.0125 0.0156 -0.0430 0.0179 0.0020 -0.0099 -0.0061 -0.0461 0.0359 50 FE2 3d1+ 0.0026 -0.0337 -0.0145 0.0417 -0.0083 0.0013 -0.0066 -0.0106 -0.0557 0.0125 51 FE2 3d1+ 0.3650 0.2251 0.0906 0.1743 0.0798 -0.2756 0.0632 0.2414 1.4422 0.3083 52 FE2 3d2+ 0.0024 0.0215 0.0127 -0.0136 0.0055 -0.0291 -0.0096 0.0091 0.0879 -0.0237 53 FE2 3d2+ 0.0225 0.0088 -0.0055 0.0322 -0.0088 -0.0370 -0.0125 0.0123 0.0673 0.0326 54 FE2 3d2+ -0.1640 -0.3551 -0.2108 -0.0875 -0.0247 0.8957 0.3768 -0.2584 -2.0531 0.4600 55 FE2 4f0 0.0008 0.0006 0.0009 0.0010 -0.0003 -0.0003 0.0010 0.0009 -0.0011 0.0003 56 FE2 4f1+ -0.0002 0.0000 -0.0008 0.0015 -0.0010 0.0000 0.0000 -0.0004 0.0001 -0.0038 57 FE2 4f2+ -0.0001 -0.0007 -0.0010 0.0013 -0.0009 0.0000 -0.0004 -0.0003 -0.0012 -0.0027 58 FE2 4f3+ 0.0000 0.0011 0.0007 0.0018 0.0019 0.0014 -0.0019 -0.0004 0.0010 -0.0004 59 H1 1s -0.0053 0.0010 0.0003 -0.0298 -0.0860 -0.0203 0.0442 0.0323 0.0003 -0.1593 60 H1 1s 0.0956 0.0093 0.0741 -0.3275 -0.8095 -0.1492 0.6148 0.1403 -0.2186 -2.1984 61 H23 1s 0.0743 -0.0228 0.0313 -0.0421 -0.1031 -0.0760 0.0632 0.0681 -0.0354 0.1744 62 H23 1s 0.4974 -0.0924 0.3466 -0.3137 -0.8565 -0.9921 0.8019 0.3118 -0.1722 2.2334 63 O1 1s 0.0104 0.0029 0.0235 -0.0509 -0.0725 -0.0012 0.0617 -0.0104 0.0162 -0.0238 64 O1 1s -0.0013 -0.0771 -0.1453 0.5276 0.3813 -0.0375 -0.6202 -0.0417 -0.0205 0.2007 65 O1 2px 0.0624 0.0123 0.0414 -0.0395 0.0041 -0.0117 0.0053 -0.0056 0.0499 0.2228 66 O1 2px 0.1038 -0.0120 0.0377 -0.1182 0.0835 -0.0181 0.0182 0.0822 0.1965 0.7214 67 O1 2px -0.4008 -0.2550 -0.4005 0.5747 0.6256 0.2343 -1.0324 0.1691 0.6534 1.8089 68 O1 2pz -0.0486 -0.0126 0.0323 -0.0729 0.0895 -0.0838 0.0013 0.0344 -0.0184 -0.0013 69 O1 2pz -0.0882 -0.0047 0.1691 -0.1328 0.2004 -0.1948 0.0015 0.0911 -0.0500 0.0168 70 O1 2pz 0.8032 0.8684 -3.0009 -0.3646 -1.0109 1.3206 -0.2049 -0.2569 -1.7834 0.8284 71 O1 3d0 -0.0003 -0.0005 0.0008 -0.0018 0.0073 0.0134 -0.0074 -0.0021 -0.0074 0.0069 72 O1 3d1+ 0.0012 0.0065 -0.0147 -0.0044 0.0030 -0.0032 -0.0003 -0.0017 0.0000 -0.0010 73 O1 3d2+ 0.0027 -0.0010 0.0006 -0.0024 -0.0080 0.0004 -0.0021 0.0067 -0.0041 -0.0157 74 O23 1s 0.0776 0.0008 0.0612 -0.0135 -0.1107 -0.0933 0.0541 -0.0551 -0.0481 0.0388 75 O23 1s -0.3061 0.0488 -0.1574 -0.0601 0.7305 0.9471 -0.5385 0.2208 0.2931 -0.3008 76 O23 2px 0.0757 0.0053 0.0223 -0.0072 0.1092 0.0188 -0.0394 -0.0066 -0.1910 0.0664 77 O23 2px 0.2092 0.0423 0.1321 -0.0803 0.2061 0.1038 -0.0412 -0.0721 -0.4706 0.2048 78 O23 2px -1.5937 -0.7809 -0.4297 0.6763 -1.4105 -0.8276 0.5715 -0.5384 -1.4787 1.5011 79 O23 2py -0.0343 0.0218 -0.0260 0.0153 0.0714 0.0008 0.0158 0.0682 0.1697 0.1965 80 O23 2py 0.0460 0.1322 0.0934 0.0517 0.1119 -0.0453 0.0742 0.0293 0.5009 0.6632 81 O23 2py 0.8773 0.5161 0.6291 -0.6548 -0.7417 -1.4641 1.4285 -0.3493 0.8963 1.3216 82 O23 2pz 0.0591 0.0077 -0.1237 0.0803 0.0608 0.0137 0.1422 0.0790 0.0068 -0.0269 83 O23 2pz 0.1553 0.1128 -0.1428 0.2303 0.0807 0.0473 0.3054 0.2047 -0.0091 -0.0710 84 O23 2pz -1.6010 -2.5669 -1.3531 -1.8240 -0.3808 0.1414 -1.7288 -0.1429 -1.3446 0.5920 85 O23 3d2- 0.0082 -0.0025 0.0029 -0.0112 -0.0096 0.0036 0.0020 0.0177 0.0134 0.0147 86 O23 3d1- 0.0048 0.0142 0.0091 0.0007 -0.0110 -0.0030 -0.0108 0.0035 -0.0003 -0.0026 87 O23 3d0 -0.0001 0.0013 -0.0002 0.0107 0.0106 0.0082 -0.0203 -0.0053 0.0140 -0.0095 88 O23 3d1+ 0.0049 0.0010 0.0037 0.0080 -0.0079 0.0105 0.0045 0.0021 -0.0058 0.0018 89 O23 3d2+ 0.0001 0.0073 0.0028 -0.0098 0.0103 0.0074 0.0075 -0.0037 0.0170 -0.0097 90 N12 1s -0.0017 -0.0121 -0.0564 -0.0195 0.0300 -0.0549 -0.0137 -0.0250 -0.0188 0.0045 91 N12 2px 0.1319 -0.1876 0.1155 0.0478 0.0044 -0.0738 -0.0535 0.0288 0.0207 -0.0423 92 N12 2px 0.5326 -0.8622 0.4374 0.1473 -0.0676 -0.1605 -0.2334 0.4812 0.3136 -0.1585 93 N12 2py 0.0946 0.0656 0.0628 -0.0140 -0.0599 0.0678 -0.0450 0.0858 -0.0575 0.0393 94 N12 2py 0.1528 0.0625 0.1429 -0.2221 -0.4789 0.8881 -0.2602 1.0557 -0.4602 0.0940 95 N12 2pz -0.1082 0.0557 0.0125 0.0383 -0.1311 0.0487 -0.0164 -0.1622 0.0115 0.0821 96 N12 2pz -0.2582 0.1833 0.2552 0.0522 -0.8116 0.7832 -0.2014 -1.6451 0.6269 0.3098 97 N3 1s -0.0065 -0.0191 -0.0280 -0.0054 0.0058 0.0381 0.0447 -0.0077 0.0114 0.0014 98 N3 2px 0.1390 -0.0851 -0.0406 -0.0375 0.0726 -0.0440 0.0228 -0.0556 0.0141 -0.0098 99 N3 2px 0.4262 -0.3782 -0.0044 -0.1913 0.4745 0.0021 0.5103 -0.6382 0.3461 -0.1625 100 N3 2pz 0.0805 0.0010 0.0722 -0.0431 -0.0023 -0.0149 -0.0535 -0.0938 0.0036 -0.0593 101 N3 2pz 0.2858 0.0257 0.2946 -0.1256 -0.1230 -0.2643 -0.6354 -0.7114 -0.0103 -0.1433 102 N45 1s 0.0073 0.0073 0.0305 0.0638 0.0006 -0.0013 0.0414 -0.0151 -0.0077 0.0135 103 N45 2px 0.1120 0.0491 -0.1350 0.0271 -0.0521 -0.0225 -0.0448 0.0360 0.1068 -0.0531 104 N45 2px 0.4933 0.3946 -0.5820 0.2125 -0.2068 -0.3477 -0.3429 0.4155 1.3114 -0.4137 105 N45 2py 0.0290 -0.1004 -0.0287 -0.1323 0.0142 0.0438 -0.0383 0.0379 0.0117 0.0221 106 N45 2py -0.1250 -0.4376 -0.0794 -0.8999 0.2459 0.4229 -0.2813 0.3974 -0.4591 0.0604 107 N45 2pz 0.0331 -0.0115 -0.0509 -0.0066 -0.0311 0.0446 -0.0264 0.0331 -0.0350 -0.0385 108 N45 2pz 0.1837 -0.7490 -0.6480 -0.2455 -0.7752 0.2097 -0.1493 0.0967 -0.1088 -0.0845 109 N6 1s -0.0236 0.0360 0.0265 -0.0304 0.0073 -0.0203 -0.0042 -0.0040 0.0024 -0.0116 110 N6 2px 0.0152 0.0714 0.0349 0.0066 0.0188 -0.0009 0.0257 -0.0129 -0.0436 0.0249 111 N6 2px 0.0112 0.5263 0.1718 -0.3327 0.0775 0.0275 0.1423 -0.2803 -0.4461 0.0390 112 N6 2pz -0.1062 -0.0426 -0.0092 -0.0190 -0.0311 -0.0284 -0.0399 0.0324 0.0397 0.0626 113 N6 2pz -0.4668 -0.1947 -0.1049 -0.5820 -0.3278 -0.3085 -0.3190 0.1865 0.6666 0.1407 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2635 0.2823 0.3154 0.3459 0.3696 0.3878 0.6488 0.7188 0.7892 0.8028 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0040 0.0024 0.0177 -0.0154 0.0922 0.0292 0.0310 -0.0039 0.0043 -0.0057 2 FE1 1s -0.0020 -0.0002 0.0365 -0.0273 0.1677 0.0519 0.0919 -0.0102 -0.0057 -0.0012 3 FE1 1s -0.0393 0.0299 0.0592 -0.0709 0.4056 0.1335 -0.0047 -0.0051 0.0840 -0.0651 4 FE1 1s 0.5327 -0.3718 -0.0841 0.4385 -2.6249 -1.6304 0.3616 0.0242 -0.9260 -0.5084 5 FE1 1s -2.6937 3.0831 1.1383 1.9869 -2.9434 12.8085 1.8422 -0.3481 3.2545 3.1836 6 FE1 1s -0.0934 0.1881 -0.2859 0.1930 -0.2759 0.7817 -0.0729 -0.0393 0.0553 0.0165 7 FE1 2px 0.0011 -0.0017 0.0001 -0.0176 -0.0032 0.0043 0.0022 0.0040 -0.0146 0.0043 8 FE1 2px 0.0080 -0.0126 0.0004 -0.1292 -0.0236 0.0316 0.0166 0.0297 -0.1090 0.0321 9 FE1 2px 0.0330 -0.0055 0.0018 -0.1358 -0.0278 0.0240 -0.0083 -0.0171 0.0667 -0.0231 10 FE1 2px -0.9464 -0.6510 -0.0744 2.2041 0.4723 -0.3976 0.0837 0.3647 -0.2594 0.0971 11 FE1 2px 0.0466 0.4929 -0.0557 1.0472 0.2052 -0.5624 -0.1193 -0.3395 0.4264 -0.1228 12 FE1 2pz -0.0019 0.0013 -0.0027 0.0033 -0.0165 0.0065 0.0128 -0.0012 -0.0085 -0.0053 13 FE1 2pz -0.0142 0.0093 -0.0197 0.0238 -0.1206 0.0482 0.0951 -0.0092 -0.0636 -0.0400 14 FE1 2pz -0.0127 0.0091 -0.0377 0.0377 -0.1728 0.0039 -0.0651 0.0091 0.0263 0.0833 15 FE1 2pz 0.0471 -0.0711 1.4308 -0.7406 3.3195 0.1044 0.4690 -0.0919 0.4638 -0.1151 16 FE1 2pz 0.5085 -0.7035 0.0610 -0.5648 0.7561 -3.0388 -0.4984 0.1357 -0.5294 -0.7206 17 FE1 3d0 -0.0085 0.0214 -0.0607 0.0271 -0.0523 0.0661 -0.1450 0.0195 0.0576 0.3258 18 FE1 3d0 -0.0015 0.0199 -0.0851 0.0017 0.0253 0.0256 0.1972 -0.0265 -0.0774 -0.4835 19 FE1 3d0 0.4889 -0.8499 -0.6850 -0.1270 -1.2683 -2.8547 -1.2333 0.2643 -1.0723 0.1078 20 FE1 3d1+ 0.0819 0.0143 0.0051 0.0131 -0.0023 0.0042 -0.0112 -0.0274 0.1548 -0.0811 21 FE1 3d1+ 0.0855 -0.0006 0.0011 0.0545 0.0166 -0.0194 0.0565 0.0946 -0.4845 0.1965 22 FE1 3d1+ -1.6892 0.7777 -0.1045 -2.3259 -0.3617 -0.1001 -0.1438 -0.5090 0.7756 -0.2493 23 FE1 3d2+ 0.0720 -0.0694 -0.0035 -0.0045 -0.0099 0.0008 0.0027 0.0533 -0.0269 -0.0086 24 FE1 3d2+ 0.1049 -0.0791 0.0056 -0.0036 -0.0063 0.0382 -0.0280 -0.1104 0.1854 -0.0141 25 FE1 3d2+ -2.2886 1.8986 -0.0297 0.5272 0.2846 -0.5793 0.0312 -0.2947 -0.1710 -0.0518 26 FE1 4f0 0.0004 -0.0005 -0.0029 -0.0007 0.0019 -0.0013 -0.0036 0.0005 0.0004 0.0045 27 FE1 4f1+ -0.0003 0.0003 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 0.0017 -0.0013 28 FE1 4f2+ -0.0003 0.0014 0.0001 0.0037 0.0011 -0.0005 0.0003 0.0007 -0.0008 0.0000 29 FE1 4f3+ 0.0010 -0.0006 0.0005 -0.0005 0.0031 -0.0003 0.0004 -0.0001 -0.0002 -0.0011 30 FE2 1s 0.0064 0.0023 -0.0982 0.0004 -0.0037 -0.0206 0.0114 0.0009 -0.0055 0.0014 31 FE2 1s 0.0120 0.0071 -0.2050 -0.0012 -0.0063 -0.0559 0.0748 -0.0001 0.0117 0.0409 32 FE2 1s 0.0276 -0.0024 -0.3483 0.0104 -0.0209 -0.0218 -0.1827 0.0130 -0.1288 -0.1590 33 FE2 1s -0.1628 0.2329 2.6704 0.1033 -0.0822 0.7848 1.8233 -0.2200 0.9624 0.4028 34 FE2 1s 2.4365 -3.0513 -1.0142 -2.0712 2.8356 -12.6976 -2.2349 0.4102 -3.3243 -3.1600 35 FE2 1s 0.1156 -0.1815 0.0637 -0.2030 0.5058 -0.7650 -0.1358 0.0456 -0.0368 -0.0261 36 FE2 2px -0.0092 -0.0114 -0.0005 0.0128 0.0032 -0.0015 -0.0006 -0.0186 -0.0048 0.0011 37 FE2 2px -0.0687 -0.0846 -0.0034 0.0957 0.0238 -0.0113 -0.0047 -0.1412 -0.0362 0.0086 38 FE2 2px -0.0493 -0.0434 0.0001 0.0693 0.0137 -0.0072 0.0049 0.0929 0.0229 -0.0068 39 FE2 2px 0.7674 0.3199 0.0091 -1.9765 -0.4507 0.4036 -0.0754 -0.4180 0.2086 -0.0465 40 FE2 2px 0.7318 0.8235 0.0391 -0.6967 -0.1375 -0.0384 0.0558 0.6694 -0.0795 0.0712 41 FE2 2pz -0.0004 0.0023 -0.0115 0.0027 -0.0015 0.0152 -0.0237 0.0015 -0.0075 -0.0022 42 FE2 2pz -0.0026 0.0175 -0.0855 0.0204 -0.0108 0.1137 -0.1787 0.0114 -0.0568 -0.0168 43 FE2 2pz 0.0064 0.0099 -0.1468 0.0135 -0.0331 0.0144 0.0871 -0.0069 0.0135 -0.0279 44 FE2 2pz -0.0975 -0.0926 3.1302 -0.4619 1.4552 -0.5720 0.4809 -0.0765 0.4045 -0.0889 45 FE2 2pz 0.5861 -0.7379 -0.1440 -0.5564 1.0417 -3.0398 -0.0424 0.0683 -0.2910 -0.1456 46 FE2 3d0 0.0169 -0.0183 0.0684 -0.0236 0.1052 -0.1088 -0.1279 0.0268 0.0960 0.3746 47 FE2 3d0 0.0145 -0.0041 -0.0717 0.0028 0.0065 0.0639 0.2418 -0.0537 -0.2113 -0.8118 48 FE2 3d0 -0.8171 0.7333 1.9578 0.0775 0.0738 3.0136 0.4594 -0.1017 1.3861 1.8317 49 FE2 3d1+ 0.0173 -0.0465 0.0046 -0.0140 -0.0038 0.0375 -0.0105 -0.1798 -0.0908 0.1143 50 FE2 3d1+ -0.0185 -0.0355 0.0037 0.0426 0.0057 0.0185 0.0356 0.6143 0.2587 -0.2539 51 FE2 3d1+ -0.4736 1.5947 -0.1740 -1.8265 -0.2441 -0.7272 -0.1244 -1.0320 -0.1241 0.2009 52 FE2 3d2+ -0.0416 -0.0174 -0.0165 -0.0112 0.0007 -0.0699 -0.0082 -0.0485 0.0913 -0.1554 53 FE2 3d2+ -0.0474 0.0004 0.0017 0.0069 0.0001 0.0621 0.0250 0.2512 -0.1575 0.3270 54 FE2 3d2+ 1.7759 0.3831 0.2833 -0.0388 -0.1082 0.8854 0.0348 -0.0907 -0.0699 -0.2865 55 FE2 4f0 0.0004 -0.0001 0.0000 0.0004 -0.0043 -0.0026 0.0009 -0.0002 -0.0026 -0.0046 56 FE2 4f1+ 0.0001 -0.0018 0.0001 0.0025 0.0004 -0.0010 0.0000 0.0019 0.0011 -0.0007 57 FE2 4f2+ -0.0022 -0.0028 -0.0002 0.0019 0.0004 0.0001 0.0001 0.0014 -0.0003 0.0004 58 FE2 4f3+ -0.0003 0.0004 -0.0029 0.0001 -0.0002 0.0009 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0447 0.0238 -0.0341 -0.0119 0.0061 -0.0151 0.0848 0.0688 0.1074 -0.1396 60 H1 1s 0.6525 0.7783 -0.9935 -0.0154 0.9975 0.0590 -0.3477 -0.0578 -0.1022 0.2659 61 H23 1s -0.0501 -0.0298 -0.0646 -0.0081 0.0272 0.0707 0.1790 -0.1017 -0.1648 -0.0991 62 H23 1s -0.5662 -0.7146 -2.1256 -0.4523 1.9628 0.7347 -0.7096 0.1551 0.2012 0.1623 63 O1 1s 0.0344 0.0609 0.0140 0.0363 -0.0233 -0.0283 -0.0181 0.0148 0.0104 0.0054 64 O1 1s -0.4266 -0.9539 0.0526 -0.3701 -0.0816 0.1765 -0.0245 0.1407 0.1703 -0.1643 65 O1 2px -0.0417 -0.0629 0.1534 0.0154 -0.1796 -0.0511 0.0778 0.0426 0.0452 -0.0604 66 O1 2px -0.1059 -0.0978 0.4732 0.1266 -0.4877 -0.0942 0.0154 0.0763 0.0885 0.0659 67 O1 2px -0.9780 -2.0189 0.9710 -0.3948 -1.1045 0.2523 0.2626 0.0212 0.0382 0.1017 68 O1 2pz 0.0843 0.0273 0.1121 -0.1648 0.0620 0.0288 0.0095 0.0529 -0.0265 0.0274 69 O1 2pz 0.2303 0.0793 0.2474 -0.5272 0.1279 0.0043 0.0586 0.0368 0.0658 0.0145 70 O1 2pz 2.4478 -1.3830 -0.8420 -0.7177 -0.2326 -2.4552 -0.7645 0.6432 -1.4964 -1.0492 71 O1 3d0 -0.0035 0.0075 0.0018 0.0029 0.0057 0.0045 -0.0240 0.0001 0.0024 0.0490 72 O1 3d1+ -0.0003 0.0021 0.0106 -0.0099 0.0133 -0.0028 0.0093 0.0224 -0.0026 0.0065 73 O1 3d2+ -0.0015 -0.0055 0.0036 -0.0049 -0.0096 -0.0004 0.0235 0.0154 0.0230 -0.0450 74 O23 1s -0.0389 -0.0650 0.0140 -0.0203 -0.0626 -0.0265 -0.0369 -0.0065 -0.0117 0.0234 75 O23 1s 0.4676 0.9603 0.2250 0.3625 0.0779 -0.1794 -0.0088 -0.1394 -0.2534 -0.1701 76 O23 2px -0.1040 -0.0294 -0.1606 -0.0562 0.1766 0.0950 -0.0676 -0.0878 -0.1627 0.1341 77 O23 2px -0.2204 0.0465 -0.4789 -0.1002 0.5092 0.1949 -0.0243 0.1471 0.2586 -0.2199 78 O23 2px -1.2266 -0.7519 -0.9114 -0.5059 0.9323 1.1608 -0.2169 -0.2953 -0.3183 -0.2542 79 O23 2py 0.0415 -0.0319 -0.2848 -0.0349 0.3039 0.0765 -0.1574 0.1233 0.1773 -0.0540 80 O23 2py 0.1231 -0.0805 -0.8668 -0.0560 0.8871 0.2002 -0.0337 -0.0077 -0.0879 -0.0937 81 O23 2py -0.3536 -1.7931 -2.0016 -0.6175 1.6165 0.4127 -0.4664 0.2243 0.2083 -0.1256 82 O23 2pz -0.0884 -0.0532 0.2215 0.1103 0.2205 -0.0099 0.0128 -0.0511 0.0395 -0.0050 83 O23 2pz -0.2413 -0.1579 0.4987 0.3638 0.5446 -0.1450 0.1131 -0.0381 0.1417 0.0366 84 O23 2pz -0.2509 -1.1126 -2.2985 -0.2633 0.2604 -7.7479 -1.7375 -0.2593 -2.3940 -2.1837 85 O23 3d2- 0.0077 0.0112 0.0060 0.0102 -0.0115 -0.0062 0.0411 -0.0109 -0.0195 -0.0590 86 O23 3d1- -0.0091 0.0115 -0.0174 -0.0074 -0.0280 0.0084 -0.0080 0.0369 -0.0302 -0.0023 87 O23 3d0 0.0066 -0.0069 -0.0005 -0.0028 0.0084 -0.0086 -0.0489 0.0100 0.0238 0.0620 88 O23 3d1+ 0.0130 -0.0082 -0.0071 0.0148 -0.0143 0.0177 -0.0085 -0.0149 -0.0052 0.0110 89 O23 3d2+ 0.0127 0.0124 -0.0057 0.0070 0.0088 -0.0161 -0.0257 0.0295 0.0542 -0.0113 90 N12 1s 0.0106 0.0214 -0.0048 0.0492 -0.0093 -0.0158 0.0544 0.0171 -0.1020 0.0124 91 N12 2px 0.0858 -0.0571 -0.0197 0.0575 -0.0539 -0.0723 -0.2150 0.0120 0.1447 0.0305 92 N12 2px 1.2251 -1.1211 0.1016 -0.0902 0.1580 -0.2435 0.1795 0.2913 -0.7640 0.1126 93 N12 2py -0.0477 0.0494 -0.0388 0.0432 -0.1130 -0.1433 -0.4384 -0.0864 0.5766 -0.0586 94 N12 2py -1.0812 0.2753 0.1086 -0.3066 0.3886 -0.9647 0.1869 0.0872 -0.8361 -0.0170 95 N12 2pz 0.0714 0.0271 -0.0266 0.0872 -0.0638 -0.0366 -0.2244 -0.0898 0.3618 -0.0794 96 N12 2pz 0.3991 -0.2037 0.0110 0.4103 0.4497 0.7140 0.7831 0.1246 -0.6063 -0.0431 97 N3 1s -0.0063 -0.0259 -0.0051 -0.0440 -0.0229 0.0050 0.0069 -0.0245 0.0609 -0.0222 98 N3 2px -0.0277 0.0349 0.0208 0.0161 0.0572 0.0673 0.1290 -0.0841 0.1569 -0.0872 99 N3 2px -0.6749 0.2093 -0.1106 0.0587 -0.1049 0.3826 0.1172 0.1325 -0.2524 0.1924 100 N3 2pz -0.0579 -0.0210 -0.0387 -0.0729 -0.0583 -0.0829 -0.0982 0.1669 -0.3271 0.1159 101 N3 2pz -0.3462 0.5300 -0.0010 -0.2873 0.2110 0.2278 0.3185 -0.3857 0.6311 -0.3132 102 N45 1s 0.0145 0.0431 0.0210 -0.0297 -0.0036 -0.0204 0.0743 -0.0907 0.0217 0.0408 103 N45 2px -0.0364 0.0266 0.0917 -0.0438 -0.0042 0.1300 -0.3141 0.0285 -0.1247 -0.0881 104 N45 2px -0.8191 -0.0190 -0.2338 -0.1700 -0.1997 0.1843 0.3392 -0.7305 0.2409 0.5202 105 N45 2py 0.0200 0.0500 0.1778 0.0224 0.0154 0.2643 -0.5226 0.5081 -0.1185 -0.2600 106 N45 2py 0.4824 -0.0981 -0.0834 0.2685 -0.3506 1.3817 0.6762 -0.5659 0.5272 0.6606 107 N45 2pz -0.0019 -0.0808 -0.1055 0.0074 -0.0188 -0.0231 0.2868 -0.3309 0.1278 0.1892 108 N45 2pz 0.0334 0.0144 0.5997 0.3292 -0.0287 0.9958 -0.6455 0.6869 -0.0526 -0.0437 109 N6 1s -0.0188 -0.0396 0.0100 0.0267 0.0036 0.0025 0.0446 0.0818 0.0356 0.0160 110 N6 2px 0.0496 0.0185 -0.0924 -0.0252 -0.0181 -0.0804 0.3497 0.4017 0.2269 0.1069 111 N6 2px 0.3339 -0.4793 0.1330 -0.0600 0.1479 -0.3557 -0.4421 -0.7370 -0.4292 -0.4200 112 N6 2pz -0.0057 0.0888 -0.0519 -0.0325 -0.0111 -0.0322 0.1646 0.3001 0.0950 0.0999 113 N6 2pz -0.3952 0.2703 0.2179 -0.3482 -0.0784 0.2161 -0.4124 -0.6521 -0.1361 0.0271 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8375 0.8961 0.9970 1.1091 1.1530 1.1780 1.2110 1.2177 1.2453 1.2718 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0005 0.0016 -0.0019 -0.0018 0.0142 -0.0029 0.0000 -0.0403 0.0032 -0.0053 2 FE1 1s -0.0562 -0.0261 -0.0113 -0.0055 0.0355 -0.0049 0.0023 -0.0996 0.0054 -0.0095 3 FE1 1s 0.2571 0.1390 0.0247 0.0000 0.0445 -0.0132 -0.0110 -0.1060 0.0200 -0.0309 4 FE1 1s -1.4184 -1.1247 -0.1539 0.0440 -0.9711 -0.1123 0.0835 0.9751 -0.0550 0.1244 5 FE1 1s 3.1929 3.7741 0.4402 0.0331 -0.7997 0.0366 -0.3647 1.7272 0.0646 0.4188 6 FE1 1s -0.1118 -0.0435 0.0076 -0.0273 0.1525 -0.1297 0.0306 -0.1899 -0.0299 0.0273 7 FE1 2px -0.0008 0.0119 0.0013 0.0027 0.0016 -0.0010 0.0054 -0.0002 0.0005 0.0043 8 FE1 2px -0.0060 0.0893 0.0096 0.0206 0.0122 -0.0076 0.0415 -0.0015 0.0039 0.0327 9 FE1 2px -0.0095 -0.0415 -0.0014 -0.0102 -0.0028 -0.0080 -0.0268 0.0050 0.0017 -0.0273 10 FE1 2px 0.1492 -0.1249 -0.2155 0.1698 -0.1017 0.2562 -0.1487 -0.1226 0.1329 -0.0768 11 FE1 2px 0.0647 -0.4301 0.1333 -0.0502 0.0711 -0.2153 0.1726 0.1611 -0.2456 0.1340 12 FE1 2pz -0.0156 -0.0107 -0.0021 0.0000 -0.0009 0.0039 0.0010 0.0039 -0.0021 0.0015 13 FE1 2pz -0.1167 -0.0803 -0.0158 -0.0004 -0.0064 0.0299 0.0076 0.0292 -0.0161 0.0113 14 FE1 2pz -0.0052 0.0242 0.0060 0.0018 -0.0128 -0.0085 -0.0042 0.0496 0.0043 0.0045 15 FE1 2pz 0.7857 0.4484 0.0717 -0.0531 0.7516 -0.1430 -0.0106 -1.4234 0.1209 -0.2352 16 FE1 2pz 0.1524 -0.2687 -0.0365 0.0356 0.0401 0.1884 0.0049 -0.2369 -0.0499 -0.0778 17 FE1 3d0 -0.2116 -0.0032 -0.0013 0.0009 0.0006 -0.0789 0.0039 -0.3457 0.0152 -0.0422 18 FE1 3d0 0.3420 0.0136 0.0029 0.0051 -0.1002 0.1583 -0.0085 0.8585 -0.0401 0.1110 19 FE1 3d0 -1.5520 -0.9543 -0.1569 0.0449 0.1222 0.3434 0.0521 -0.4008 -0.1612 -0.0381 20 FE1 3d1+ -0.0624 0.0429 -0.3074 -0.0338 -0.1037 0.2844 -0.0383 -0.0737 -0.1299 -0.0072 21 FE1 3d1+ 0.1156 0.0211 0.6322 0.0417 0.2297 -0.6314 0.0458 0.1552 0.2941 -0.0334 22 FE1 3d1+ -0.1708 -0.3597 -0.7768 -0.2547 0.0198 -0.0444 0.2327 0.1004 0.0210 -0.3792 23 FE1 3d2+ -0.0311 0.1263 -0.4185 -0.2229 0.0794 -0.2293 0.0207 0.0675 0.1270 -0.1073 24 FE1 3d2+ 0.0680 -0.3221 0.8799 0.5033 -0.1741 0.5075 -0.0287 -0.1390 -0.3180 0.3151 25 FE1 3d2+ -0.2001 0.2663 -1.1727 -0.5915 0.0840 -0.2872 0.1094 0.0906 0.4638 -0.8328 26 FE1 4f0 -0.0037 -0.0014 -0.0003 0.0002 -0.0023 0.0008 0.0002 0.0066 -0.0005 0.0007 27 FE1 4f1+ -0.0012 0.0010 -0.0006 0.0013 0.0006 -0.0013 0.0003 0.0002 -0.0006 0.0000 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0011 -0.0007 0.0023 0.0017 -0.0007 -0.0010 0.0015 29 FE1 4f3+ 0.0002 -0.0005 0.0002 0.0000 0.0002 -0.0012 0.0002 -0.0029 0.0005 -0.0009 30 FE2 1s -0.0154 -0.0137 -0.0035 0.0010 -0.0081 0.0112 0.0012 0.0545 -0.0033 0.0060 31 FE2 1s -0.0328 -0.0237 -0.0090 0.0027 -0.0210 0.0328 0.0020 0.1601 -0.0024 0.0117 32 FE2 1s -0.0694 -0.0857 -0.0093 0.0011 -0.0117 0.0150 0.0082 0.0487 -0.0374 0.0341 33 FE2 1s 1.0298 0.7311 0.1262 -0.0123 -0.4729 -0.6046 -0.0279 -0.6890 0.2640 -0.2021 34 FE2 1s -3.0359 -3.5819 -0.4460 0.0090 0.3477 -0.1401 0.3789 -1.9733 -0.2058 -0.3749 35 FE2 1s 0.1144 0.0264 -0.0015 0.0132 0.0599 0.1853 -0.0413 0.2492 0.0750 -0.0487 36 FE2 2px -0.0007 0.0068 -0.0055 0.0041 0.0004 0.0012 0.0069 0.0007 -0.0035 0.0054 37 FE2 2px -0.0054 0.0517 -0.0419 0.0314 0.0032 0.0095 0.0530 0.0055 -0.0270 0.0416 38 FE2 2px 0.0044 -0.0376 0.0199 -0.0488 -0.0081 0.0022 -0.0454 -0.0094 0.0335 -0.0291 39 FE2 2px -0.0880 0.0547 0.1305 0.5272 0.0076 0.0419 -0.0329 -0.0369 0.1269 -0.0768 40 FE2 2px 0.1510 -0.2292 0.1443 -0.3068 0.0030 -0.0458 -0.1900 0.0522 -0.4814 -0.0236 41 FE2 2pz -0.0098 -0.0050 -0.0005 0.0002 -0.0030 -0.0002 0.0000 0.0015 0.0001 -0.0003 42 FE2 2pz -0.0749 -0.0378 -0.0041 0.0014 -0.0237 -0.0016 0.0003 0.0117 0.0009 -0.0020 43 FE2 2pz 0.0456 0.0096 0.0011 0.0003 -0.0058 0.0127 0.0016 0.0712 -0.0114 0.0180 44 FE2 2pz 0.6662 0.3791 0.0628 -0.0219 0.0460 -0.5117 0.0068 -1.4686 0.1840 -0.3020 45 FE2 2pz -0.4029 -0.4856 -0.0577 0.0063 0.0964 0.1045 -0.0009 0.0170 0.1903 -0.1843 46 FE2 3d0 -0.1442 0.0095 -0.0070 0.0115 -0.1419 0.0153 0.0039 0.2204 -0.0272 0.0391 47 FE2 3d0 0.3110 -0.0439 0.0122 -0.0280 0.3220 -0.0885 -0.0030 -0.6832 0.0740 -0.1185 48 FE2 3d0 0.8810 1.3273 0.1550 -0.0031 0.0477 -0.0678 -0.0618 -0.1230 -0.1072 0.1591 49 FE2 3d1+ 0.1537 -0.1967 0.0367 -0.3853 -0.0817 0.1394 -0.0110 -0.0555 0.0931 -0.0798 50 FE2 3d1+ -0.3258 0.4047 -0.0564 0.9463 0.1948 -0.3319 0.0137 0.1425 -0.2659 0.2030 51 FE2 3d1+ 0.3093 -0.7156 -0.3126 -0.2708 -0.0412 0.0679 0.5760 0.0104 0.2979 -0.4370 52 FE2 3d2+ -0.2482 0.2987 0.2251 -0.2335 -0.0332 0.0405 -0.0985 -0.0272 0.0527 -0.0149 53 FE2 3d2+ 0.5748 -0.7620 -0.5211 0.5641 0.0862 -0.1057 0.2474 0.0773 -0.1818 0.0408 54 FE2 3d2+ -0.6546 1.4487 0.5085 -0.1248 -0.0502 0.0667 -0.8476 -0.1443 -0.0174 0.0506 55 FE2 4f0 0.0000 -0.0018 -0.0004 0.0005 -0.0020 0.0014 0.0006 0.0083 -0.0005 0.0010 56 FE2 4f1+ -0.0003 -0.0006 -0.0018 -0.0032 -0.0011 0.0021 0.0006 -0.0007 -0.0017 -0.0028 57 FE2 4f2+ 0.0007 -0.0019 0.0013 -0.0035 0.0000 -0.0012 -0.0031 0.0001 0.0001 -0.0014 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0006 0.0003 0.0045 0.0003 0.0011 59 H1 1s 0.0105 -0.1128 -0.0903 0.3729 -0.7930 0.0309 -0.2496 -0.2457 0.6540 -0.3907 60 H1 1s 0.1139 -0.0823 0.3294 -1.0113 1.4877 -0.2220 0.5144 0.5292 -1.4136 0.9032 61 H23 1s 0.0933 0.1320 0.0692 -0.2827 -1.1506 -0.8455 0.3158 0.1876 -0.6412 0.3618 62 H23 1s -0.1836 0.1694 -0.2989 0.8626 2.0080 1.8099 -0.6206 -0.5183 1.2422 -0.7640 63 O1 1s -0.0073 -0.0147 -0.0273 0.1369 -0.0196 0.0518 -0.0046 -0.0277 0.0128 -0.0040 64 O1 1s 0.0729 -0.1094 0.0060 0.0570 -0.2224 -0.0232 -0.0418 -0.0779 0.2500 -0.0428 65 O1 2px -0.0356 0.0091 -0.0540 0.0033 0.2492 0.0548 0.0137 0.0731 -0.2907 0.0952 66 O1 2px -0.0419 -0.0089 -0.0762 0.4118 -0.2205 0.1035 0.0411 -0.0912 0.1260 -0.0058 67 O1 2px -0.1047 0.0752 -0.2294 0.9265 -0.8922 0.3392 -0.2521 -0.4635 0.9649 -0.4939 68 O1 2pz 0.0192 -0.0034 -0.0877 0.0678 0.0245 -0.0795 0.0540 0.1379 0.0193 0.1195 69 O1 2pz 0.1280 0.1198 0.0314 0.1722 0.1442 -0.2220 -0.0219 -0.1817 0.0078 -0.2287 70 O1 2pz -1.5445 -0.7959 0.4732 0.1166 0.0282 0.2063 -0.2362 -0.5562 -0.1630 0.5487 71 O1 3d0 0.0013 -0.0193 0.0214 0.0017 0.0412 -0.0030 0.0190 0.0086 -0.0713 0.0454 72 O1 3d1+ 0.0193 0.0145 -0.0114 0.0468 0.0380 -0.0797 0.0157 -0.0121 0.0181 -0.0088 73 O1 3d2+ 0.0046 -0.0143 -0.0241 0.0708 -0.1098 0.0127 -0.0463 -0.0316 0.0782 -0.0532 74 O23 1s -0.0164 -0.0022 0.0273 -0.1351 0.0086 -0.0769 0.0056 0.0219 -0.0022 -0.0076 75 O23 1s 0.1858 0.1610 -0.0004 -0.0242 -0.3484 -0.2180 0.0650 0.0142 -0.2824 0.0449 76 O23 2px 0.1123 -0.0535 0.1408 0.0854 -0.1772 -0.1919 -0.0313 0.0241 -0.0492 -0.0034 77 O23 2px -0.0604 0.0130 -0.1946 0.0546 0.1173 0.2292 -0.0104 -0.0264 -0.0865 0.0749 78 O23 2px -0.5011 1.4506 -0.6207 0.3096 0.4946 0.7097 -0.4311 -0.3295 1.0562 -0.8761 79 O23 2py -0.1032 0.1023 -0.1434 -0.0093 -0.3550 -0.1962 0.0428 0.0074 -0.2480 0.0615 80 O23 2py 0.1776 -0.0193 0.0226 0.4213 0.2344 0.3396 0.0636 -0.0395 0.0576 0.0487 81 O23 2py 0.3810 -0.7763 0.1124 0.7746 0.9791 0.9125 -0.1253 -0.1338 0.5534 -0.0592 82 O23 2pz -0.0335 0.0066 0.0805 -0.0685 -0.0803 0.1301 -0.0545 0.1837 -0.1052 0.0364 83 O23 2pz 0.3062 0.1721 0.0168 -0.1692 0.0266 0.1507 -0.0175 -0.5668 0.1992 -0.0957 84 O23 2pz -2.8027 -3.5451 -1.0163 -0.1377 0.3042 -0.2749 0.6916 -0.6317 -0.2279 -0.6472 85 O23 3d2- 0.0063 0.0444 -0.0143 -0.0521 -0.1330 -0.1086 0.0409 0.0342 -0.0779 0.0435 86 O23 3d1- -0.0351 0.0049 0.0286 0.0544 0.0110 -0.0430 0.0077 0.0782 0.0005 0.0210 87 O23 3d0 -0.0483 0.0254 -0.0192 -0.0039 0.0536 0.0406 -0.0220 -0.0361 0.0649 -0.0425 88 O23 3d1+ 0.0083 -0.0289 -0.0826 0.0022 0.0054 -0.0245 0.0149 0.0492 0.0060 -0.0011 89 O23 3d2+ -0.0647 0.0501 -0.0681 0.0270 0.0805 0.0548 -0.0410 -0.0124 0.0226 -0.0282 90 N12 1s -0.0746 -0.0093 -0.0110 -0.0010 -0.0038 0.0113 -0.0009 0.0004 0.0045 -0.0073 91 N12 2px 0.2911 0.0943 0.1797 0.0593 0.1093 -0.2650 -0.2720 -0.0309 0.0472 -0.1860 92 N12 2px -0.3901 -0.1440 0.2135 0.0898 0.0768 0.1113 0.1487 -0.1288 -0.1102 0.2872 93 N12 2py 0.4823 0.0996 -0.0715 -0.0962 0.0557 -0.0887 0.2556 -0.1702 -0.0501 0.1904 94 N12 2py -0.8368 -0.3591 -0.4205 -0.1163 0.1656 0.0145 -0.0864 -0.1475 0.2574 -0.4542 95 N12 2pz 0.2751 0.0407 0.1153 0.0122 -0.0739 -0.0723 -0.1027 0.3263 0.0885 -0.0598 96 N12 2pz -0.4503 -0.0797 0.0335 0.0122 -0.0220 -0.1210 0.0181 -0.1609 0.0581 0.0935 97 N3 1s -0.0391 -0.0659 0.0026 -0.0012 0.0069 -0.0189 0.0057 0.0120 -0.0027 0.0063 98 N3 2px -0.1749 -0.2477 -0.0984 -0.0127 -0.1123 0.2197 0.0896 0.0525 -0.2190 0.2022 99 N3 2px 0.3560 0.4152 -0.1009 -0.0794 0.0157 -0.2938 -0.0467 0.1450 0.3330 -0.2574 100 N3 2pz 0.2718 0.3987 -0.0643 0.0592 -0.1781 0.4034 -0.0089 -0.0938 -0.1680 0.0914 101 N3 2pz -0.4274 -0.7138 -0.0949 -0.1139 0.1224 -0.4477 0.1284 0.1861 0.0698 -0.0923 102 N45 1s 0.0191 0.0516 -0.0070 0.0174 0.0059 -0.0003 0.0025 -0.0038 0.0185 -0.0004 103 N45 2px -0.0233 -0.1778 -0.0115 -0.0558 0.0013 -0.0428 -0.7716 0.2403 -0.6071 -0.6569 104 N45 2px 0.3345 0.0293 -0.0681 -0.0703 0.0119 0.1192 0.8479 -0.0294 0.6426 0.6141 105 N45 2py -0.1514 -0.1573 0.1692 -0.2188 -0.0876 0.2561 0.6206 0.3183 0.3188 -0.1668 106 N45 2py 0.1544 1.0012 0.1546 0.1259 0.0643 -0.0035 -0.7339 -0.0679 -0.1281 0.2208 107 N45 2pz 0.0462 0.2585 0.0088 0.2202 0.0501 0.2227 0.3228 0.6090 0.1202 -0.5963 108 N45 2pz -0.1389 -0.0379 0.0695 -0.1035 0.0450 -0.2117 -0.3228 -0.5961 -0.4040 0.6886 109 N6 1s 0.0207 -0.0107 0.0117 -0.0172 0.0009 0.0007 -0.0085 0.0009 -0.0094 -0.0030 110 N6 2px 0.1054 -0.0278 0.1695 -0.2270 -0.0212 0.0174 0.2127 -0.1721 -0.2311 -0.3668 111 N6 2px -0.3341 0.0359 -0.0070 0.0795 -0.0558 0.0285 -0.1822 -0.0751 0.3533 0.3104 112 N6 2pz 0.0889 -0.0589 0.0047 -0.2108 -0.0019 0.0857 -0.4572 0.2342 0.2850 0.4025 113 N6 2pz -0.0851 -0.0022 -0.0795 0.0937 0.0150 -0.0382 0.4712 -0.2783 -0.1240 -0.3993 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2770 1.2964 1.3220 1.3271 1.3805 1.4177 1.4463 1.4579 1.6350 2.1270 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0387 0.0051 0.0045 -0.0042 -0.0068 -0.0005 -0.0026 -0.0011 0.0235 0.0362 2 FE1 1s -0.0968 0.0094 -0.0036 0.0042 -0.0260 -0.0041 -0.0341 -0.0152 0.0192 0.1498 3 FE1 1s -0.0997 0.0286 0.0813 -0.0817 0.0234 0.0133 0.1404 0.0628 0.2738 -0.1539 4 FE1 1s 0.2274 -0.1137 -0.4710 0.4480 -0.0664 -0.0254 -0.7777 -0.3388 -1.6973 0.5329 5 FE1 1s 2.7157 -0.4203 -0.1847 0.3755 0.6274 0.1840 4.4608 1.9295 0.1896 3.1344 6 FE1 1s 0.2564 -0.0469 -0.2033 0.1851 0.0658 0.0054 0.1802 0.0741 0.1090 0.3627 7 FE1 2px 0.0014 -0.0005 -0.0063 -0.0043 0.0071 0.0374 -0.0030 -0.0039 0.0009 0.0011 8 FE1 2px 0.0106 -0.0040 -0.0481 -0.0329 0.0544 0.2878 -0.0230 -0.0297 0.0070 0.0087 9 FE1 2px -0.0098 -0.0146 0.0608 0.0406 -0.0292 -0.2484 0.0390 -0.0207 -0.0068 -0.0110 10 FE1 2px 0.0951 0.0906 -0.2717 -0.1542 -0.1055 0.5072 -0.4982 1.0520 0.0232 0.0366 11 FE1 2px -0.1222 0.3983 0.1737 0.1221 -0.2607 0.1054 0.0551 -0.1903 -0.0103 0.0038 12 FE1 2pz -0.0003 -0.0003 0.0021 -0.0020 -0.0040 0.0013 0.0156 0.0057 0.0169 0.0142 13 FE1 2pz -0.0023 -0.0024 0.0164 -0.0155 -0.0305 0.0101 0.1201 0.0440 0.1312 0.1120 14 FE1 2pz 0.0686 -0.0106 -0.0323 0.0318 0.0281 -0.0061 -0.0743 -0.0270 -0.2008 -0.1042 15 FE1 2pz -1.0306 0.1985 0.3006 -0.3263 -0.0072 0.0310 0.2532 0.1209 1.1007 -0.8636 16 FE1 2pz -0.5472 0.1387 0.5369 -0.5166 -0.1815 -0.0394 -0.8700 -0.3674 -0.1681 -1.0602 17 FE1 3d0 -0.2652 0.0462 0.0773 -0.0751 -0.0335 -0.0176 -0.2020 -0.0828 0.0908 -0.0293 18 FE1 3d0 0.6690 -0.1193 -0.1885 0.1874 0.0780 0.0406 0.5196 0.2127 -0.1886 0.1658 19 FE1 3d0 -0.6415 0.1534 0.6530 -0.6259 -0.2966 -0.0055 -0.8102 -0.3597 -0.9601 0.1917 20 FE1 3d1+ 0.0162 0.2073 -0.1451 -0.0767 0.2242 0.0634 -0.0198 -0.0190 0.0041 0.0013 21 FE1 3d1+ -0.0359 -0.5077 0.4090 0.2682 -0.4277 -0.4645 0.1279 -0.0642 -0.0138 -0.0074 22 FE1 3d1+ 0.1425 0.6744 0.1455 -0.0781 0.3714 0.0552 0.1942 -0.6801 -0.0089 -0.0231 23 FE1 3d2+ 0.0371 -0.0388 0.0228 -0.0603 -0.1386 -0.0211 0.0283 -0.0463 -0.0033 -0.0002 24 FE1 3d2+ -0.0982 0.1266 -0.0737 0.1155 0.2756 0.2648 -0.1266 0.1962 0.0105 0.0027 25 FE1 3d2+ 0.3361 0.6551 0.3664 0.1965 -0.1341 -0.3365 -0.0966 0.2616 -0.0055 0.0005 26 FE1 4f0 0.0039 -0.0003 -0.0008 0.0004 0.0002 0.0014 0.0129 0.0050 0.0077 0.0084 27 FE1 4f1+ -0.0006 0.0005 0.0026 0.0041 -0.0025 -0.0127 0.0006 0.0025 -0.0001 -0.0005 28 FE1 4f2+ -0.0002 -0.0005 0.0025 0.0032 0.0014 0.0118 -0.0049 0.0083 0.0005 0.0004 29 FE1 4f3+ -0.0044 0.0002 0.0000 -0.0006 0.0011 0.0010 0.0082 0.0035 0.0064 0.0044 30 FE2 1s 0.0340 -0.0073 -0.0150 0.0143 -0.0019 -0.0012 -0.0020 -0.0028 0.0346 0.1637 31 FE2 1s 0.0770 -0.0190 -0.0474 0.0443 -0.0017 0.0003 0.0136 0.0004 0.0688 0.6378 32 FE2 1s 0.1421 -0.0191 0.0023 0.0038 -0.0238 -0.0208 -0.1084 -0.0505 0.2189 -0.4795 33 FE2 1s -0.8631 0.1133 -0.2199 0.1731 0.2638 0.1083 0.5721 0.2973 -1.5614 -0.0938 34 FE2 1s -2.4976 0.4436 0.5389 -0.6950 -0.6977 -0.1968 -4.4073 -1.9187 -0.0185 -3.6284 35 FE2 1s -0.3052 0.0424 0.1196 -0.1120 -0.0410 -0.0067 -0.1868 -0.0740 0.0546 -0.2548 36 FE2 2px -0.0019 -0.0051 -0.0058 -0.0067 0.0040 0.0456 -0.0029 -0.0067 0.0015 -0.0052 37 FE2 2px -0.0143 -0.0398 -0.0451 -0.0521 0.0314 0.3557 -0.0226 -0.0530 0.0120 -0.0421 38 FE2 2px 0.0147 0.0480 0.0549 0.0659 -0.0320 -0.3431 0.0009 0.1037 -0.0118 0.0531 39 FE2 2px 0.0628 -0.1613 -0.1394 -0.1874 0.1095 0.4430 0.4384 -1.1770 -0.0034 -0.0518 40 FE2 2px -0.1435 -0.1026 0.0548 0.1064 0.1281 0.1808 -0.0798 0.0990 0.0108 -0.0202 41 FE2 2pz -0.0014 0.0002 0.0002 -0.0005 0.0015 0.0024 0.0178 0.0079 -0.0259 -0.1212 42 FE2 2pz -0.0111 0.0012 0.0019 -0.0041 0.0115 0.0186 0.1395 0.0618 -0.2044 -0.9732 43 FE2 2pz 0.0886 -0.0141 -0.0178 0.0209 -0.0104 -0.0185 -0.1057 -0.0500 0.2900 1.2251 44 FE2 2pz -1.2602 0.2212 0.1430 -0.2005 0.1208 0.0785 0.1637 0.1142 -1.1068 -1.5876 45 FE2 2pz -1.0828 0.1361 0.0073 -0.0512 -0.0953 -0.0279 -0.9115 -0.3784 0.0602 -0.9306 46 FE2 3d0 0.2005 -0.0310 -0.0283 0.0296 0.0106 0.0104 0.1643 0.0645 0.0563 0.0095 47 FE2 3d0 -0.6189 0.0996 0.0921 -0.0966 -0.0314 -0.0289 -0.4886 -0.1917 -0.1192 -0.0648 48 FE2 3d0 1.1638 -0.1429 0.0364 0.0218 0.1401 0.0016 0.8202 0.3479 -0.9535 -0.1572 49 FE2 3d1+ 0.0401 0.0257 0.0379 0.0512 0.0140 -0.0401 0.0015 0.0048 -0.0010 0.0011 50 FE2 3d1+ -0.1090 -0.1372 -0.1680 -0.2167 -0.0138 0.3754 0.0472 -0.2096 0.0075 -0.0036 51 FE2 3d1+ 0.1256 0.3655 -0.0059 -0.2109 0.2070 -0.0174 0.1913 -0.6817 -0.0137 -0.0279 52 FE2 3d2+ 0.0269 -0.0401 -0.0345 -0.0152 -0.0607 -0.0154 -0.0019 0.0396 -0.0010 0.0044 53 FE2 3d2+ -0.0878 0.0751 0.0742 0.0035 0.2031 0.2219 0.0314 -0.2441 0.0045 -0.0129 54 FE2 3d2+ 0.0172 -0.5986 0.1805 0.4762 -0.3196 -0.4308 0.2515 -0.1250 0.0037 -0.0003 55 FE2 4f0 0.0058 -0.0007 -0.0008 0.0008 0.0015 0.0016 0.0151 0.0063 -0.0103 -0.0024 56 FE2 4f1+ 0.0000 0.0025 0.0027 0.0036 0.0021 -0.0146 0.0004 0.0022 -0.0003 -0.0003 57 FE2 4f2+ 0.0009 0.0014 -0.0036 -0.0038 -0.0035 -0.0122 -0.0039 0.0133 -0.0002 0.0011 58 FE2 4f3+ 0.0033 -0.0005 -0.0019 0.0020 -0.0008 -0.0014 -0.0098 -0.0043 0.0082 0.0114 59 H1 1s 0.1314 -0.1858 0.0313 0.1198 -0.1561 -0.2649 0.0222 0.0480 0.2913 -0.0471 60 H1 1s -0.2840 0.4547 0.3831 -0.0910 0.3324 -0.6847 0.0750 0.0604 1.0377 -0.1287 61 H23 1s -0.4070 0.2325 -0.1136 -0.0582 0.1882 0.2590 -0.0608 -0.0661 0.5919 -0.0848 62 H23 1s 1.0708 -0.5332 0.1391 -0.3535 -0.6014 0.6052 0.1811 -0.0028 2.0986 -0.2171 63 O1 1s 0.0010 0.0093 -0.1088 -0.0719 0.0431 0.0694 -0.0446 -0.0049 -0.2893 0.2741 64 O1 1s 0.0676 -0.1130 0.0034 -0.0621 -0.0325 0.1889 -0.0583 -0.0198 -0.2005 0.5027 65 O1 2px -0.0248 0.1789 0.1025 0.0556 0.1077 -0.7187 0.0604 0.0982 0.5169 -0.0727 66 O1 2px -0.0332 -0.1230 -0.4442 -0.2533 0.0342 1.5930 -0.1608 -0.2217 -1.6011 0.1186 67 O1 2px 0.3228 -0.3294 -0.2505 -0.1353 -0.0947 0.1239 -0.0324 0.0196 -0.7902 0.0453 68 O1 2pz 0.2229 0.0691 -0.0787 0.0912 -0.2300 0.0152 -0.7760 0.5245 0.0139 -0.0386 69 O1 2pz -0.5274 -0.2635 0.2659 -0.2148 0.2794 -0.0439 1.4071 -1.0876 -0.0285 0.0059 70 O1 2pz -0.4859 -0.0995 -0.1870 0.1636 -0.4969 -0.0042 -1.5413 -0.1402 0.0214 -0.3713 71 O1 3d0 -0.0205 0.0266 0.0130 -0.0028 0.0317 0.0583 -0.0153 -0.0114 -0.0064 0.2669 72 O1 3d1+ -0.0377 -0.0275 0.0302 -0.0091 -0.0237 -0.0154 0.0900 -0.0969 0.0038 0.1488 73 O1 3d2+ 0.0212 -0.0091 0.0113 0.0288 -0.0037 -0.0757 0.0062 0.0123 0.0557 0.1278 74 O23 1s -0.0324 -0.0059 0.0727 0.1066 -0.0097 -0.0573 -0.0440 -0.0241 -0.5681 0.5396 75 O23 1s -0.0790 0.1329 0.0387 0.0260 0.0588 -0.1823 -0.0670 -0.0290 -0.3784 0.9649 76 O23 2px -0.0707 0.0862 -0.7799 -0.7535 -0.0576 -0.6311 0.0079 0.0349 -0.5384 0.0638 77 O23 2px 0.0833 -0.0113 1.1552 1.0610 0.1629 1.0620 -0.0119 -0.0662 1.6470 -0.0994 78 O23 2px 0.6131 -0.3359 -0.3901 -0.1661 -0.4693 -0.8562 0.1950 0.1712 0.7792 -0.0040 79 O23 2py -0.1909 0.1762 0.4299 0.6211 0.2602 -0.4387 -0.0427 0.0736 -0.9127 0.1087 80 O23 2py 0.2384 -0.1450 -0.8568 -1.1940 -0.2859 1.1344 0.0502 -0.1865 2.8226 -0.1686 81 O23 2py 0.2427 -0.2382 -0.0592 -0.0551 0.0747 0.5815 0.0037 -0.0328 1.3785 -0.0469 82 O23 2pz 0.3901 -0.1971 -0.1264 0.1632 0.0927 -0.2044 -0.6439 -1.1405 0.0167 -0.0831 83 O23 2pz -0.8542 0.5391 0.2220 -0.3421 -0.0515 0.3668 1.0008 2.1462 -0.0271 0.0567 84 O23 2pz -0.8186 0.2960 0.1275 -0.2564 -0.1924 -0.2212 -2.7684 -1.7709 0.0222 -0.7140 85 O23 3d2- -0.0425 0.0249 -0.0652 -0.0654 0.0054 0.0675 -0.0066 -0.0191 0.0968 0.1994 86 O23 3d1- 0.0499 -0.0505 0.0104 0.0211 -0.0338 -0.0273 -0.0131 -0.1448 -0.0162 -0.2421 87 O23 3d0 0.0313 -0.0253 0.0096 -0.0175 -0.0371 -0.0598 -0.0063 0.0017 -0.0187 0.4943 88 O23 3d1+ 0.0338 -0.0079 0.0031 -0.0003 -0.0335 -0.0184 -0.0215 -0.0429 -0.0098 -0.1169 89 O23 3d2+ 0.0264 0.0145 -0.0661 -0.0739 -0.0051 -0.0327 0.0042 -0.0044 -0.0547 -0.1235 90 N12 1s 0.0057 -0.0105 -0.0065 0.0187 0.0124 -0.0103 -0.0015 0.0077 -0.0108 0.0004 91 N12 2px 0.1485 0.9690 -0.2410 0.3507 -0.4881 0.1219 0.1372 -0.2195 0.0592 -0.0081 92 N12 2px -0.3664 -1.1333 0.1472 -0.4190 0.4769 -0.1924 -0.1418 0.0054 -0.1700 -0.0205 93 N12 2py -0.1584 -0.6450 -0.3941 0.2740 -0.0791 -0.0704 0.0273 0.0712 0.1129 -0.0095 94 N12 2py -0.0315 0.6423 0.5583 -0.1755 -0.0276 -0.0221 -0.2703 0.0542 -0.3085 -0.0476 95 N12 2pz 0.0668 0.1148 0.8031 -0.7762 0.0963 0.0056 -0.1856 -0.0355 -0.0356 -0.0059 96 N12 2pz 0.1353 -0.3682 -1.1123 0.9494 -0.1344 -0.0761 -0.0428 0.1594 0.2926 -0.0854 97 N3 1s -0.0008 0.0082 -0.0128 -0.0030 -0.0029 0.0122 0.0014 -0.0066 -0.0043 0.0001 98 N3 2px -0.1272 -0.0550 0.1231 -0.0826 -0.7284 -0.0155 0.0995 -0.0928 -0.0925 0.0082 99 N3 2px 0.2909 -0.1156 -0.0059 0.1635 0.5476 -0.1248 0.0013 0.2088 0.1948 0.0237 100 N3 2pz -0.0510 -0.0219 0.1190 -0.0348 -0.2400 -0.0394 0.0008 -0.0293 -0.0110 -0.0001 101 N3 2pz 0.1153 0.1912 -0.2386 0.2545 0.3430 0.0659 -0.0204 -0.2007 0.1411 -0.0551 102 N45 1s -0.0103 0.0029 0.0071 0.0110 -0.0003 -0.0124 0.0039 -0.0019 -0.0123 0.0028 103 N45 2px -0.2299 -0.3377 -0.0640 0.0596 -0.0676 0.1115 -0.0785 0.1194 0.0691 0.0624 104 N45 2px 0.4225 0.5530 -0.0434 -0.1670 0.1365 -0.1324 0.0733 0.0915 -0.1843 0.0937 105 N45 2py -0.2576 0.1963 -0.1068 -0.0124 0.0104 -0.0166 -0.0220 -0.0485 0.1085 0.1075 106 N45 2py 0.5725 -0.4357 0.1795 0.2823 -0.0584 -0.1357 0.3237 -0.0068 -0.2935 0.1522 107 N45 2pz -0.6490 0.0510 -0.1095 0.1468 -0.0238 -0.0203 -0.1473 -0.0298 0.0116 -0.0807 108 N45 2pz 1.0250 -0.1745 0.1677 -0.0471 -0.0204 0.0216 -0.0532 0.1439 -0.2381 0.0542 109 N6 1s -0.0107 -0.0018 -0.0082 -0.0080 0.0028 0.0120 -0.0034 0.0030 -0.0050 0.0010 110 N6 2px 0.2029 -0.0302 -0.0093 -0.0772 -0.0308 0.0346 -0.0141 0.0333 -0.0643 -0.0664 111 N6 2px -0.3027 0.0257 0.0920 0.1400 -0.0331 -0.1616 -0.0354 -0.1055 0.1663 -0.0787 112 N6 2pz -0.3726 0.0157 -0.0912 0.0338 0.0540 0.0172 -0.0519 -0.0331 0.0085 -0.0415 113 N6 2pz 0.6570 0.0208 0.0516 -0.1306 -0.0557 -0.0784 0.0515 -0.1893 -0.1320 0.0215 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2114 2.2433 2.2556 2.3179 2.4510 2.4743 2.5085 2.5682 2.6774 2.6961 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0037 -0.0119 -0.1273 -0.0058 -0.0116 -0.2193 0.0122 -0.0078 -0.0042 -0.0526 2 FE1 1s 0.0139 -0.0422 -0.4589 -0.0221 -0.0462 -0.8702 0.0550 -0.0318 -0.0136 -0.1768 3 FE1 1s -0.0099 0.0183 0.2212 0.0147 0.0368 0.6893 -0.0484 0.0280 -0.0017 -0.0011 4 FE1 1s -0.0083 0.1223 0.9649 0.0064 -0.0309 -0.6186 0.2474 -0.0338 0.0591 0.6072 5 FE1 1s 0.1385 0.4248 4.0249 0.1144 0.0174 0.8070 -1.3567 0.0635 -0.1562 -1.0721 6 FE1 1s 0.0109 0.0422 0.3756 0.0087 0.0003 0.0267 -0.1326 0.0023 -0.0054 -0.0055 7 FE1 2px -0.0426 0.0134 -0.0006 -0.0823 -0.0391 0.0047 0.0003 -0.0958 0.0337 -0.0136 8 FE1 2px -0.3382 0.1060 -0.0044 -0.6562 -0.3131 0.0374 0.0025 -0.7726 0.2738 -0.1108 9 FE1 2px 0.4209 -0.1223 0.0043 0.8016 0.4142 -0.0493 -0.0047 1.0085 -0.3103 0.1284 10 FE1 2px -1.0123 -0.0207 0.0029 -0.6198 -0.9276 0.0796 0.0151 -1.1026 0.0785 0.0267 11 FE1 2px -0.2945 -0.0036 -0.0003 -0.1936 -0.1863 0.0194 -0.0004 -0.2889 0.1025 0.0006 12 FE1 2pz 0.0027 -0.0109 -0.1021 -0.0034 -0.0022 -0.0405 0.0629 0.0000 0.0083 0.0883 13 FE1 2pz 0.0210 -0.0863 -0.8112 -0.0272 -0.0180 -0.3252 0.5065 -0.0002 0.0669 0.7151 14 FE1 2pz -0.0242 0.1080 1.0201 0.0344 0.0242 0.4433 -0.6093 0.0019 -0.0809 -0.8614 15 FE1 2pz 0.0049 -0.2202 -2.0110 -0.0542 -0.0370 -0.7930 0.7189 -0.0066 0.0244 0.1119 16 FE1 2pz -0.0355 -0.1296 -1.1824 -0.0302 -0.0049 -0.2242 0.4516 -0.0117 0.0282 0.1342 17 FE1 3d0 -0.0018 0.0003 -0.0043 -0.0001 -0.0009 -0.0263 0.0020 -0.0008 0.0062 0.0597 18 FE1 3d0 0.0078 0.0091 0.0947 0.0029 0.0018 0.0610 -0.0620 0.0026 -0.0144 -0.1127 19 FE1 3d0 -0.0186 0.0502 0.4137 0.0065 0.0168 0.2327 -0.1810 -0.0146 0.0123 0.0193 20 FE1 3d1+ -0.0518 0.0446 -0.0054 0.0117 -0.0441 0.0052 0.0022 -0.0525 -0.0663 0.0178 21 FE1 3d1+ 0.2477 -0.0766 0.0113 -0.0119 0.1890 -0.0162 -0.0070 0.1134 0.1849 -0.0826 22 FE1 3d1+ 0.3153 0.1873 -0.0234 0.0433 0.4328 -0.0289 -0.0086 0.5536 -0.1672 0.0094 23 FE1 3d2+ 0.0249 0.0073 -0.0037 0.0968 -0.0035 -0.0003 -0.0005 -0.0204 0.0402 -0.0151 24 FE1 3d2+ -0.1194 -0.0478 0.0129 -0.2509 -0.0424 0.0039 0.0025 0.0466 -0.1235 0.0638 25 FE1 3d2+ -0.1819 -0.1090 0.0142 -0.3773 -0.0004 0.0139 0.0006 -0.2826 0.0234 -0.0247 26 FE1 4f0 0.0005 -0.0002 -0.0043 -0.0002 -0.0006 -0.0093 -0.0103 -0.0005 -0.0018 -0.0196 27 FE1 4f1+ 0.0116 0.0039 -0.0006 -0.0015 0.0087 -0.0006 0.0000 0.0018 0.0024 -0.0024 28 FE1 4f2+ -0.0118 -0.0087 0.0011 -0.0146 -0.0070 0.0005 0.0005 -0.0049 -0.0097 0.0056 29 FE1 4f3+ 0.0004 -0.0014 -0.0146 -0.0003 -0.0007 -0.0136 -0.0061 -0.0004 -0.0018 -0.0196 30 FE2 1s 0.0055 0.0114 0.0719 -0.0013 -0.0038 -0.1286 0.2560 -0.0003 0.0062 -0.0287 31 FE2 1s 0.0222 0.0440 0.2763 -0.0058 -0.0166 -0.5514 1.0403 -0.0023 0.0287 -0.0909 32 FE2 1s -0.0198 -0.0303 -0.1838 0.0068 0.0182 0.5598 -0.8836 0.0054 -0.0384 -0.0427 33 FE2 1s 0.0211 -0.0398 -0.4117 -0.0240 -0.0592 -1.3390 0.4414 -0.0323 0.0651 0.4947 34 FE2 1s -0.1541 -0.4456 -4.0417 -0.0966 0.0375 0.2791 0.9680 -0.0335 0.1059 0.6031 35 FE2 1s -0.0073 -0.0464 -0.4298 -0.0117 -0.0044 -0.0716 0.1263 -0.0033 0.0157 0.1318 36 FE2 2px 0.1215 -0.0016 0.0029 -0.0236 0.0740 -0.0018 0.0009 -0.0474 -0.0319 0.0020 37 FE2 2px 0.9795 -0.0131 0.0236 -0.1910 0.6034 -0.0143 0.0078 -0.3887 -0.2636 0.0169 38 FE2 2px -1.2357 0.0245 -0.0303 0.2327 -0.8025 0.0208 -0.0081 0.4752 0.2644 -0.0121 39 FE2 2px 1.2959 -0.1930 0.0401 0.1727 1.1208 -0.0630 -0.0158 0.2271 0.5679 -0.0387 40 FE2 2px 0.3895 -0.0683 0.0121 0.0568 0.2644 -0.0127 -0.0032 0.0030 0.1260 0.0034 41 FE2 2pz -0.0042 -0.0059 -0.0427 0.0000 0.0024 0.0478 0.0661 0.0020 -0.0017 -0.0361 42 FE2 2pz -0.0334 -0.0472 -0.3447 0.0000 0.0200 0.3912 0.5408 0.0166 -0.0141 -0.2973 43 FE2 2pz 0.0410 0.0643 0.4714 0.0010 -0.0253 -0.4896 -0.6459 -0.0201 0.0167 0.3631 44 FE2 2pz -0.0257 -0.1960 -1.5890 -0.0312 0.0048 0.0084 0.3820 0.0033 0.0475 0.3450 45 FE2 2pz -0.0331 -0.1440 -1.3131 -0.0333 -0.0002 -0.0107 0.3315 -0.0086 0.0430 0.3445 46 FE2 3d0 0.0008 0.0036 0.0324 0.0009 -0.0010 -0.0119 -0.0150 -0.0001 0.0035 0.0467 47 FE2 3d0 -0.0031 -0.0199 -0.1828 -0.0059 -0.0003 -0.0063 0.0602 -0.0009 -0.0025 -0.0542 48 FE2 3d0 0.0444 -0.0605 -0.3463 0.0006 0.0093 -0.0221 0.2049 0.0206 0.0084 0.0835 49 FE2 3d1+ -0.0188 -0.0299 0.0043 -0.0364 -0.0394 0.0037 0.0033 -0.0520 -0.1029 0.0141 50 FE2 3d1+ 0.0560 0.0336 -0.0069 0.1498 0.0922 -0.0146 -0.0142 0.2845 0.4793 -0.0444 51 FE2 3d1+ 0.3452 -0.1933 0.0157 0.0866 0.6596 -0.0281 -0.0065 -0.0334 0.1881 0.0044 52 FE2 3d2+ -0.0552 0.0169 -0.0030 0.0262 0.0511 -0.0010 0.0026 -0.0496 -0.0697 0.0067 53 FE2 3d2+ 0.1368 -0.0753 0.0098 -0.0459 -0.1292 -0.0002 -0.0103 0.2126 0.3244 -0.0248 54 FE2 3d2+ 0.5111 -0.1873 0.0440 -0.0639 0.0930 -0.0069 0.0058 -0.1199 0.0149 -0.0237 55 FE2 4f0 0.0001 0.0006 0.0077 0.0003 -0.0002 0.0006 -0.0248 -0.0004 0.0004 0.0097 56 FE2 4f1+ -0.0026 0.0062 -0.0008 -0.0079 -0.0057 0.0009 0.0007 -0.0146 -0.0208 0.0008 57 FE2 4f2+ -0.0124 0.0128 -0.0015 0.0001 0.0018 0.0004 0.0007 -0.0183 -0.0389 0.0035 58 FE2 4f3+ 0.0003 0.0005 0.0022 0.0000 0.0003 0.0010 0.0226 0.0005 -0.0008 -0.0130 59 H1 1s 0.0991 -0.0009 0.0230 -0.1129 0.0210 -0.1516 0.1154 -0.0208 -0.4228 -0.4219 60 H1 1s 0.1966 -0.2722 0.0034 -0.2649 0.1335 0.3136 -0.1607 -0.4242 0.3051 0.1242 61 H23 1s -0.1111 0.0176 0.0319 0.1112 -0.0389 -0.2965 0.2172 0.0191 0.3224 -0.6816 62 H23 1s -0.2160 0.2511 -0.1180 0.2789 -0.1020 0.6100 -0.3211 0.4504 -0.2861 0.2532 63 O1 1s -0.0837 0.7659 -0.2275 0.2766 -0.0942 -0.4419 0.3425 0.3766 -0.5320 -0.4508 64 O1 1s -0.2797 1.1642 -0.3876 0.6028 -0.2583 -0.8218 0.5407 0.9714 -0.9494 -0.6604 65 O1 2px 0.1449 0.0411 0.0055 -0.1443 0.0641 -0.0186 0.0685 -0.1843 -0.1006 -0.1978 66 O1 2px -0.3640 -0.0168 0.0291 0.3491 -0.1576 0.1720 -0.2029 0.3975 0.4799 0.6693 67 O1 2px -0.2007 0.2475 0.0708 0.2757 -0.1564 -0.4044 0.2176 0.5207 -0.3973 -0.1271 68 O1 2pz -0.0213 -0.0054 -0.0128 -0.0170 -0.0276 0.0456 0.1071 -0.0610 -0.1222 0.0572 69 O1 2pz 0.3120 -0.0264 -0.0706 0.1447 0.2627 -0.1392 -0.1854 0.3102 0.4384 -0.1514 70 O1 2pz 0.6461 -0.1047 -0.2883 0.2575 0.2974 0.0173 0.0326 0.1985 0.0128 0.0976 71 O1 3d0 -0.1857 -0.4169 -0.2227 0.3911 0.1708 0.2445 0.0254 -0.1312 -0.3521 -0.3664 72 O1 3d1+ -0.2530 0.0673 0.2844 -0.1617 -0.0324 0.2215 0.4036 -0.2684 -0.5961 0.2114 73 O1 3d2+ -0.0693 -0.3055 -0.1134 0.1796 0.1494 0.3060 -0.0931 -0.3113 0.3546 0.2406 74 O23 1s 0.1260 -0.7839 -0.1519 -0.3090 0.0445 -0.8787 0.6784 -0.3979 0.4369 -0.8938 75 O23 1s 0.3542 -1.1926 -0.2922 -0.6598 0.1627 -1.6141 1.0766 -1.0121 0.8037 -1.3599 76 O23 2px 0.0686 0.0004 -0.0040 -0.0136 0.0802 0.0227 -0.0633 -0.1921 0.0208 0.1623 77 O23 2px -0.1651 0.0798 -0.0512 0.0213 -0.2179 -0.1760 0.1862 0.5156 -0.0222 -0.5446 78 O23 2px -0.0971 -0.0427 -0.1077 0.1380 -0.1170 0.3848 -0.2090 0.4828 -0.4561 0.1057 79 O23 2py 0.1436 0.0396 -0.0058 -0.1610 0.0318 0.0397 -0.1112 -0.1062 -0.0776 0.2871 80 O23 2py -0.3595 -0.0514 -0.0806 0.3875 -0.0876 -0.3055 0.3272 0.1686 0.3858 -0.9554 81 O23 2py -0.1887 0.2573 -0.2343 0.2468 -0.0679 0.6804 -0.3770 0.3591 -0.1821 0.2384 82 O23 2pz 0.0169 -0.0003 -0.0310 0.0169 0.0366 0.0787 0.2032 0.0688 0.1367 0.0413 83 O23 2pz -0.3046 0.0044 -0.1405 -0.1520 -0.2873 -0.2021 -0.3262 -0.3272 -0.4628 -0.0496 84 O23 2pz -0.7585 0.0261 -0.6496 -0.2905 -0.2696 0.1166 0.0597 -0.2468 0.0485 0.1780 85 O23 3d2- 0.1494 -0.2260 -0.2038 -0.5008 -0.2618 0.5300 -0.1680 0.5974 -0.3834 0.3531 86 O23 3d1- 0.0769 -0.0714 -0.4900 0.0922 -0.6274 -0.3147 -0.6492 -0.4417 -0.6221 -0.0527 87 O23 3d0 0.2317 0.3251 -0.5289 -0.4088 -0.1350 0.5302 0.0255 0.1575 0.2634 -0.6166 88 O23 3d1+ -0.6373 0.0627 -0.2981 -0.5227 0.9572 -0.2475 -0.3921 0.1597 -0.2044 -0.0494 89 O23 3d2+ 0.0765 -0.8890 0.2585 -0.4971 -0.2287 -0.3134 0.0948 0.3807 -0.0804 -0.1887 90 N12 1s 0.0013 0.0004 -0.0022 0.0004 -0.0007 -0.0073 0.0060 -0.0011 0.0022 0.0107 91 N12 2px 0.0351 0.0097 -0.0586 -0.0200 0.0090 -0.0307 0.0256 -0.0127 0.0218 0.0257 92 N12 2px -0.0097 -0.0120 -0.0525 0.2730 -0.0303 -0.0642 0.0368 0.1320 0.0077 0.0171 93 N12 2py -0.0171 -0.0074 -0.1007 -0.0153 -0.0338 -0.0513 0.0456 -0.0419 0.0244 0.0470 94 N12 2py -0.0008 -0.0296 -0.0750 -0.1656 0.0590 -0.0968 0.0626 -0.0588 0.0182 0.0261 95 N12 2pz 0.0026 0.0134 -0.0586 -0.0249 -0.0200 -0.0419 0.0473 -0.0278 0.0223 0.0374 96 N12 2pz -0.0541 -0.0728 0.0100 0.0438 -0.0805 0.0428 -0.0409 -0.1197 0.0361 0.0754 97 N3 1s -0.0011 -0.0004 -0.0014 -0.0007 0.0006 -0.0037 0.0029 0.0018 -0.0009 0.0065 98 N3 2px -0.0003 0.0171 0.0639 -0.0202 -0.0217 0.0349 -0.0282 -0.0484 0.0277 -0.0442 99 N3 2px 0.0042 -0.0210 0.0448 0.0018 0.0416 0.0536 -0.0368 0.0310 0.0030 -0.0261 100 N3 2pz -0.0001 -0.0225 -0.0267 0.0203 0.0157 -0.0242 0.0239 0.0247 -0.0138 0.0271 101 N3 2pz 0.0462 0.0720 -0.0079 -0.0416 0.0821 0.0145 -0.0246 0.1234 -0.0317 0.0433 102 N45 1s 0.0000 0.0017 0.0031 -0.0012 0.0001 -0.0086 -0.0021 -0.0021 -0.0023 0.0054 103 N45 2px 0.0111 0.0207 0.0347 -0.0294 -0.0027 -0.0205 -0.0160 -0.0334 -0.0166 0.0136 104 N45 2px -0.2354 0.0323 0.0485 0.1358 0.0280 -0.0637 0.0371 0.0719 -0.1098 0.0140 105 N45 2py 0.0439 0.0105 0.0619 -0.0028 0.0500 -0.0402 -0.0282 -0.0218 -0.0242 0.0238 106 N45 2py 0.1654 -0.0350 0.1236 -0.0662 -0.0547 -0.1022 0.0654 -0.0607 -0.0041 -0.0192 107 N45 2pz -0.0421 -0.0213 -0.0441 0.0167 -0.0276 0.0464 0.0200 0.0197 0.0214 -0.0155 108 N45 2pz -0.0022 0.0516 -0.0524 -0.0333 -0.1407 -0.0243 0.0519 0.0285 -0.0450 -0.0573 109 N6 1s 0.0009 -0.0013 0.0015 0.0010 -0.0011 -0.0041 -0.0014 0.0014 0.0028 0.0024 110 N6 2px 0.0404 0.0042 -0.0363 -0.0172 0.0460 0.0218 0.0174 -0.0320 -0.0318 -0.0086 111 N6 2px -0.0042 -0.0293 -0.0557 0.0046 -0.0289 0.0599 -0.0329 -0.0223 -0.0562 0.0082 112 N6 2pz 0.0348 0.0141 -0.0220 -0.0179 0.0282 0.0222 0.0109 -0.0186 -0.0233 -0.0042 113 N6 2pz 0.0292 -0.0703 -0.0212 0.0363 0.1544 -0.0213 0.0244 -0.0196 0.0401 -0.0297 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7157 2.8587 3.0697 3.2828 3.5332 4.9655 4.9695 5.0157 5.0242 5.2220 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0119 -0.2733 -0.0039 0.4618 0.4198 -0.0247 -0.0015 0.0134 0.0286 0.0159 2 FE1 1s -0.0427 -1.1304 -0.0168 2.0506 1.9370 -0.1209 -0.0073 0.0674 0.1434 0.0792 3 FE1 1s 0.0134 1.0347 0.0177 -2.2939 -2.3931 0.1626 0.0102 -0.0965 -0.2046 -0.1091 4 FE1 1s 0.0852 -0.2924 -0.0105 3.1674 3.1359 -0.3517 -0.0177 0.1382 0.2962 0.1689 5 FE1 1s -0.1107 -0.1662 0.0222 -1.5231 -0.8697 -0.2041 0.0009 0.0648 0.1408 0.2987 6 FE1 1s 0.0012 -0.0098 0.0015 0.1873 0.0219 -0.0356 -0.0002 0.0041 0.0091 0.0395 7 FE1 2px 0.0695 -0.0001 0.0213 -0.0002 0.0000 0.0000 -0.0014 0.0029 -0.0014 -0.0001 8 FE1 2px 0.5647 -0.0007 0.1769 -0.0015 0.0001 -0.0001 -0.0127 0.0262 -0.0128 -0.0005 9 FE1 2px -0.6583 -0.0006 -0.1431 0.0021 0.0003 0.0002 0.0185 -0.0393 0.0192 0.0011 10 FE1 2px -0.2410 0.0183 -0.7369 -0.0020 -0.0059 -0.0011 0.0050 0.0467 -0.0221 0.0035 11 FE1 2px -0.0517 0.0058 -0.1076 0.0018 0.0054 -0.0004 -0.0124 -0.0047 0.0030 0.0025 12 FE1 2pz 0.0132 0.0504 0.0003 -0.0120 -0.0064 0.0013 0.0001 -0.0006 -0.0013 -0.0007 13 FE1 2pz 0.1071 0.4129 0.0027 -0.0989 -0.0528 0.0116 0.0005 -0.0058 -0.0122 -0.0086 14 FE1 2pz -0.1283 -0.4903 -0.0036 0.2099 0.2177 -0.0289 -0.0017 0.0180 0.0376 0.0257 15 FE1 2pz 0.0060 -0.1347 -0.0035 -2.1704 -1.7762 0.2891 0.0113 -0.0937 -0.2037 -0.2250 16 FE1 2pz 0.0104 0.0629 -0.0048 -0.0135 -0.0007 0.0785 0.0003 -0.0192 -0.0426 -0.1161 17 FE1 3d0 0.0078 -0.0434 -0.0005 -0.0621 -0.0542 0.0182 0.0008 -0.0073 -0.0159 -0.0083 18 FE1 3d0 -0.0132 0.1755 0.0034 0.3392 0.1323 -0.0669 -0.0022 0.0173 0.0388 0.0355 19 FE1 3d0 -0.0033 -0.2014 -0.0064 1.0303 0.6896 -0.0603 -0.0056 0.0476 0.0998 0.0926 20 FE1 3d1+ -0.0796 0.0021 -0.1152 -0.0004 -0.0009 0.0001 -0.0016 -0.0028 0.0011 0.0005 21 FE1 3d1+ 0.4345 -0.0091 0.5343 -0.0006 0.0026 -0.0003 -0.0083 0.0327 -0.0154 -0.0029 22 FE1 3d1+ 0.0555 -0.0051 0.2365 0.0059 0.0049 -0.0007 0.0053 -0.0308 0.0135 -0.0021 23 FE1 3d2+ 0.0754 -0.0004 0.0311 0.0000 -0.0004 0.0000 -0.0005 0.0013 -0.0007 0.0003 24 FE1 3d2+ -0.3447 0.0036 -0.2140 0.0001 0.0006 0.0001 0.0065 -0.0176 0.0088 -0.0004 25 FE1 3d2+ 0.1420 0.0060 -0.2537 0.0043 -0.0029 -0.0007 -0.0037 0.0270 -0.0150 0.0017 26 FE1 4f0 -0.0030 -0.0026 0.0006 0.0321 -0.0723 -0.0171 0.0028 -0.0475 -0.0985 -0.6812 27 FE1 4f1+ 0.0175 -0.0005 0.0370 0.0004 0.0011 -0.0005 -0.0156 0.0701 -0.0352 0.1470 28 FE1 4f2+ -0.0306 0.0007 -0.0533 0.0002 -0.0002 0.0005 0.0133 -0.0652 0.0329 0.0789 29 FE1 4f3+ -0.0032 -0.0088 0.0004 -0.0142 -0.0771 0.0262 0.0031 -0.0446 -0.0967 0.7077 30 FE2 1s -0.0059 -0.3720 -0.0074 -0.4771 0.1970 0.0159 -0.0005 0.0143 0.0288 -0.0188 31 FE2 1s -0.0205 -1.6103 -0.0328 -2.1922 0.9390 0.0792 -0.0028 0.0744 0.1500 -0.0938 32 FE2 1s 0.0011 1.6749 0.0370 2.6523 -1.2391 -0.1092 0.0049 -0.1142 -0.2307 0.1277 33 FE2 1s 0.0617 -1.4497 -0.0409 -3.9276 1.4381 0.1743 -0.0084 0.1830 0.3686 -0.2828 34 FE2 1s 0.0518 0.8174 -0.0122 1.5393 0.1667 0.2546 0.0010 -0.0895 -0.1940 -0.2612 35 FE2 1s 0.0167 -0.0222 -0.0011 -0.1736 -0.0367 0.0396 0.0009 -0.0094 -0.0199 -0.0358 36 FE2 2px 0.0058 -0.0002 0.0127 0.0000 0.0000 -0.0002 0.0001 0.0002 0.0001 -0.0002 37 FE2 2px 0.0473 -0.0020 0.1075 0.0003 0.0004 -0.0011 0.0000 0.0038 -0.0007 -0.0019 38 FE2 2px -0.0825 0.0018 -0.0689 -0.0011 -0.0007 -0.0001 0.0024 0.0067 -0.0032 0.0028 39 FE2 2px -0.0551 0.0077 -0.6419 0.0078 -0.0016 0.0033 0.0168 -0.2588 0.1250 0.0028 40 FE2 2px -0.0839 0.0041 -0.1067 0.0025 0.0027 0.0024 -0.0016 -0.0104 0.0046 -0.0023 41 FE2 2pz -0.0053 -0.0304 -0.0005 -0.0064 0.0047 0.0011 -0.0004 -0.0001 -0.0003 -0.0006 42 FE2 2pz -0.0433 -0.2531 -0.0038 -0.0523 0.0395 0.0109 -0.0028 -0.0019 -0.0044 -0.0055 43 FE2 2pz 0.0531 0.3464 0.0067 0.2142 -0.1545 -0.0278 0.0001 -0.0064 -0.0098 0.0173 44 FE2 2pz 0.0465 -0.5263 -0.0274 -2.7370 0.6731 0.2469 -0.0062 0.1153 0.2175 -0.2279 45 FE2 2pz 0.0406 0.0751 -0.0039 -0.0292 0.0743 0.1099 0.0017 -0.0239 -0.0493 -0.0899 46 FE2 3d0 0.0069 -0.0127 0.0006 0.0854 -0.0230 -0.0078 -0.0001 0.0001 0.0006 0.0152 47 FE2 3d0 -0.0089 0.0532 -0.0016 -0.3990 -0.0183 0.0401 0.0007 -0.0041 -0.0111 -0.0584 48 FE2 3d0 0.0192 -0.5218 -0.0140 -1.1701 0.1468 0.1128 0.0008 0.0411 0.0799 -0.0376 49 FE2 3d1+ -0.0351 -0.0015 0.0938 -0.0008 0.0004 -0.0001 -0.0022 0.0202 -0.0100 0.0000 50 FE2 3d1+ 0.0226 0.0077 -0.4530 0.0038 -0.0021 0.0010 0.0132 -0.1098 0.0539 0.0028 51 FE2 3d1+ -0.1042 0.0074 -0.2167 0.0105 0.0074 0.0007 0.0075 -0.1014 0.0462 0.0008 52 FE2 3d2+ -0.0070 -0.0012 0.0215 -0.0010 -0.0003 0.0000 0.0011 0.0111 -0.0054 -0.0003 53 FE2 3d2+ -0.0152 0.0053 -0.1674 0.0033 0.0019 0.0002 -0.0023 -0.0652 0.0316 0.0020 54 FE2 3d2+ 0.1052 -0.0029 -0.2344 -0.0084 -0.0133 0.0050 -0.0098 -0.0310 0.0152 -0.0012 55 FE2 4f0 0.0016 0.0011 -0.0004 0.0018 0.0946 0.7124 0.0323 -0.2884 -0.6220 -0.0199 56 FE2 4f1+ 0.0057 -0.0004 0.0400 0.0000 0.0004 -0.0062 0.8610 -0.4405 0.2412 0.0048 57 FE2 4f2+ 0.0008 -0.0009 0.0554 -0.0006 0.0008 0.0190 -0.5070 -0.7785 0.3559 0.0054 58 FE2 4f3+ -0.0020 0.0042 0.0006 0.0513 -0.0723 0.6989 -0.0116 0.3125 0.6290 -0.0175 59 H1 1s 0.5331 0.2996 -0.3961 -0.0534 0.1117 -0.0030 -0.0059 0.0037 -0.0066 -0.0036 60 H1 1s -0.1360 0.0470 -0.1130 0.0675 -0.3531 0.0203 -0.0342 0.0049 -0.0853 0.0052 61 H23 1s -0.6923 0.6118 0.4035 -0.1100 0.2380 -0.0069 0.0058 -0.0088 -0.0042 -0.0044 62 H23 1s 0.1968 0.0711 0.1276 0.1326 -0.7189 0.0405 0.0439 -0.1037 -0.1140 0.0294 63 O1 1s 0.2433 -0.2342 1.4385 0.2822 -0.9344 0.0018 0.0031 0.0740 -0.2119 -0.0059 64 O1 1s 0.3372 -0.2062 2.5631 0.5070 -1.8577 0.0030 0.0150 0.1157 -0.4151 -0.0133 65 O1 2px 0.1683 -0.0406 0.0856 0.0536 -0.1719 0.0012 -0.0133 0.0227 -0.0565 -0.0034 66 O1 2px -0.6826 -0.1943 -0.3435 -0.2149 0.9393 -0.0105 0.0382 -0.0593 0.2640 0.0108 67 O1 2px 0.1875 -0.2456 0.3495 -0.0521 0.4036 -0.0265 0.0242 0.0469 0.0550 -0.0129 68 O1 2pz -0.0849 0.0263 -0.0136 0.0564 0.0135 -0.0035 0.0107 0.0154 -0.0367 0.0017 69 O1 2pz 0.2981 -0.1139 0.0561 -0.4874 -0.1118 0.0366 -0.0202 -0.0793 0.1133 -0.0280 70 O1 2pz -0.0505 0.1497 -0.0093 0.7845 0.2096 -0.0139 0.0066 -0.0246 -0.0327 -0.0072 71 O1 3d0 0.4078 0.1565 -0.0357 -0.0551 0.1665 -0.0024 0.0022 0.0183 0.0035 0.0000 72 O1 3d1+ -0.4117 0.0955 -0.0467 0.2386 0.0469 -0.0156 0.0016 0.0335 -0.0404 0.0133 73 O1 3d2+ -0.3496 -0.3691 0.5219 0.0908 -0.2300 0.0022 0.0000 0.0121 -0.0354 0.0002 74 O23 1s -0.4599 -0.3975 -1.4291 0.5829 -1.8952 0.0115 0.0122 -0.2840 -0.2185 -0.0019 75 O23 1s -0.6640 -0.2836 -2.5344 1.0460 -3.7602 0.0216 0.0162 -0.5437 -0.4624 -0.0112 76 O23 2px 0.1117 0.0390 -0.0844 -0.0538 0.1713 -0.0020 0.0063 0.0394 0.0267 0.0011 77 O23 2px -0.4012 0.2050 0.2766 0.2159 -0.9360 0.0127 -0.0031 -0.1431 -0.1655 -0.0017 78 O23 2px 0.3879 0.2171 0.2414 0.0436 -0.4251 0.0235 0.0237 0.0251 -0.0900 0.0161 79 O23 2py 0.2232 0.0631 0.1427 -0.0954 0.2984 -0.0028 -0.0235 0.0658 0.0465 -0.0034 80 O23 2py -0.8649 0.3733 -0.5195 0.3812 -1.6270 0.0208 0.0701 -0.3075 -0.2567 0.0099 81 O23 2py 0.0688 0.3972 0.2896 0.0874 -0.7005 0.0402 0.0251 -0.0676 -0.0997 0.0277 82 O23 2pz 0.1017 0.0527 0.0142 0.1150 0.0282 -0.0051 -0.0087 -0.0505 -0.0354 0.0085 83 O23 2pz -0.3334 -0.2251 -0.0618 -0.9849 -0.2283 0.0674 0.0162 0.1696 0.0694 -0.0666 84 O23 2pz 0.0597 0.3186 0.0024 1.5896 0.4387 -0.0327 -0.0095 -0.0286 -0.0767 -0.0069 85 O23 3d2- 0.4078 -0.6492 -0.2177 0.1616 -0.4065 0.0047 -0.0026 -0.0311 -0.0367 0.0009 86 O23 3d1- -0.4342 -0.1654 -0.0502 -0.4206 -0.0831 0.0258 -0.0041 0.0577 0.0142 -0.0237 87 O23 3d0 -0.5477 0.3301 0.0348 -0.1111 0.3369 -0.0042 -0.0035 -0.0036 0.0263 -0.0010 88 O23 3d1+ -0.1840 -0.0961 -0.0169 -0.2402 -0.0461 0.0147 0.0078 0.0257 0.0119 -0.0151 89 O23 3d2+ -0.1690 0.3628 0.6793 -0.0955 0.2365 -0.0029 -0.0100 0.0408 0.0099 -0.0029 90 N12 1s 0.0046 -0.0012 0.0067 -0.0059 -0.0080 0.0315 0.0086 -0.0287 -0.0429 -0.0362 91 N12 2px 0.0302 0.0035 0.0071 -0.0063 0.0030 0.0037 0.0009 -0.0049 -0.0040 -0.0033 92 N12 2px 0.0191 -0.0750 0.2095 0.1239 0.0986 -0.0026 -0.0043 0.0173 0.0133 0.0003 93 N12 2py 0.0437 0.0059 0.0286 -0.0113 0.0052 0.0063 0.0009 -0.0026 -0.0096 -0.0074 94 N12 2py 0.0475 -0.1210 -0.0890 0.2201 0.1686 -0.0051 -0.0009 0.0236 0.0238 0.0079 95 N12 2pz 0.0361 -0.0115 0.0221 0.0060 0.0191 0.0038 0.0014 -0.0013 -0.0053 -0.0027 96 N12 2pz 0.0033 0.0880 -0.0761 0.1197 0.1641 -0.0136 -0.0016 0.0039 -0.0104 -0.0115 97 N3 1s -0.0023 -0.0003 -0.0061 -0.0028 -0.0040 0.0155 -0.0054 -0.0023 -0.0277 -0.0267 98 N3 2px 0.0458 -0.0041 0.0306 0.0047 -0.0052 -0.0026 0.0001 0.0024 0.0035 0.0030 99 N3 2px 0.0467 0.0707 0.0329 -0.1248 -0.0973 0.0024 -0.0001 0.0047 -0.0235 -0.0041 100 N3 2pz -0.0240 -0.0051 -0.0219 0.0011 0.0067 0.0029 -0.0013 -0.0021 -0.0036 -0.0035 101 N3 2pz 0.0136 0.0426 0.0764 0.0636 0.0877 -0.0074 0.0017 -0.0096 0.0003 -0.0043 102 N45 1s 0.0009 -0.0047 0.0060 0.0119 -0.0034 -0.0256 0.0007 0.0157 -0.0417 0.0784 103 N45 2px 0.0005 0.0004 0.0027 0.0077 0.0048 -0.0035 0.0025 0.0076 -0.0049 0.0060 104 N45 2px -0.0556 -0.1204 0.1915 -0.1311 0.0343 0.0011 -0.0011 0.0201 -0.0004 -0.0037 105 N45 2py -0.0002 -0.0004 0.0238 0.0132 0.0092 -0.0067 -0.0026 0.0052 -0.0053 0.0104 106 N45 2py 0.0413 -0.2049 -0.0787 -0.2330 0.0453 0.0109 0.0042 -0.0146 0.0264 -0.0059 107 N45 2pz 0.0007 0.0225 -0.0182 0.0067 -0.0118 0.0029 -0.0023 -0.0085 -0.0027 -0.0070 108 N45 2pz 0.0065 -0.0293 0.0682 0.1865 -0.0999 0.0123 0.0039 0.0273 -0.0273 0.0118 109 N6 1s 0.0004 -0.0015 -0.0063 0.0068 -0.0024 -0.0196 -0.0008 -0.0202 -0.0005 0.0383 110 N6 2px -0.0048 -0.0001 0.0218 -0.0071 -0.0045 0.0042 -0.0014 0.0092 -0.0033 -0.0059 111 N6 2px 0.0077 0.1138 0.0324 0.1282 -0.0317 -0.0050 0.0012 -0.0129 -0.0039 0.0027 112 N6 2pz -0.0036 0.0105 0.0194 0.0026 -0.0059 0.0017 0.0023 0.0037 -0.0052 -0.0034 113 N6 2pz -0.0169 -0.0121 -0.0731 0.0982 -0.0483 0.0058 -0.0028 -0.0335 0.0082 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2269 5.2790 5.2827 5.4508 5.5440 5.5752 5.6732 40.1189 40.1435 40.4594 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 0.0412 -0.0088 0.0075 -0.0166 0.0000 -0.0008 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0166 0.2123 -0.0454 0.0313 -0.0954 0.0005 -0.0047 -0.0002 -0.0013 -0.0004 3 FE1 1s 0.0224 -0.3199 0.0688 -0.0201 0.1752 -0.0022 0.0096 0.0013 0.0090 0.0009 4 FE1 1s -0.0329 0.5264 -0.1172 0.0151 -0.6152 0.0142 -0.0392 -0.0185 -0.1290 -0.0013 5 FE1 1s -0.0434 -0.2565 0.0689 -0.5095 1.2330 -0.0273 0.0930 -0.0817 -0.5716 -0.0103 6 FE1 1s -0.0067 -0.0204 0.0054 -0.0161 0.0341 -0.0006 0.0029 -0.0109 -0.0758 -0.0008 7 FE1 2px -0.0001 0.0003 0.0012 0.0000 0.0001 -0.0011 -0.0031 0.0503 -0.0075 1.2423 8 FE1 2px -0.0011 0.0029 0.0122 -0.0001 0.0014 -0.0104 -0.0305 0.0301 -0.0045 0.7949 9 FE1 2px 0.0075 -0.0009 -0.0051 0.0004 -0.0018 0.0231 0.0437 -0.0096 0.0015 -0.4203 10 FE1 2px 0.0121 -0.0578 -0.2677 -0.0143 -0.0012 -0.3068 -0.0331 -0.1199 0.0171 0.2397 11 FE1 2px -0.0003 -0.0035 -0.0098 -0.0087 -0.0157 -0.1553 0.1609 -0.0349 0.0050 0.0620 12 FE1 2pz 0.0001 0.0007 -0.0001 0.0031 0.0109 -0.0003 0.0007 0.0117 0.0860 0.0214 13 FE1 2pz 0.0009 0.0093 -0.0009 0.0291 0.1028 -0.0029 0.0072 0.0071 0.0523 0.0138 14 FE1 2pz -0.0030 0.0097 -0.0044 -0.0537 -0.1929 0.0053 -0.0130 -0.0036 -0.0267 -0.0074 15 FE1 2pz 0.0368 -0.3111 0.0758 0.0274 0.9205 -0.0169 0.0588 0.0316 0.2214 0.0061 16 FE1 2pz 0.0190 0.0546 -0.0164 0.0864 -0.2804 0.0065 -0.0210 0.0296 0.2066 0.0027 17 FE1 3d0 0.0014 -0.0033 0.0009 -0.0043 0.0213 -0.0002 0.0015 0.0001 0.0004 0.0001 18 FE1 3d0 -0.0058 0.0037 -0.0015 0.0411 -0.0905 -0.0002 -0.0058 -0.0033 -0.0230 -0.0003 19 FE1 3d0 -0.0153 0.1400 -0.0355 0.1124 -0.4360 0.0086 -0.0339 -0.0042 -0.0293 -0.0019 20 FE1 3d1+ 0.0034 -0.0047 -0.0232 -0.0004 0.0007 -0.0045 -0.0096 -0.0033 0.0005 -0.0011 21 FE1 3d1+ -0.0157 0.0260 0.1276 0.0019 -0.0065 0.0231 0.0863 0.0244 -0.0035 0.0128 22 FE1 3d1+ -0.0120 0.0257 0.0960 0.0124 0.0360 0.2977 -0.4359 0.0544 -0.0077 -0.0917 23 FE1 3d2+ 0.0011 0.0026 0.0135 0.0002 -0.0004 0.0057 0.0061 0.0004 -0.0001 0.0011 24 FE1 3d2+ 0.0006 -0.0157 -0.0773 -0.0008 0.0038 -0.0285 -0.0581 -0.0068 0.0010 -0.0090 25 FE1 3d2+ -0.0150 -0.0057 -0.0253 -0.0011 -0.0188 0.0950 0.3409 -0.0206 0.0030 0.0594 26 FE1 4f0 0.1136 0.6784 -0.1449 -0.1568 0.0201 0.0015 0.0095 0.0003 0.0018 0.0000 27 FE1 4f1+ 0.8603 -0.0973 -0.4703 -0.0005 0.0069 -0.0276 0.0034 -0.0017 0.0002 -0.0002 28 FE1 4f2+ 0.4804 0.1808 0.8497 -0.0013 -0.0079 0.0197 -0.0298 0.0014 -0.0002 0.0002 29 FE1 4f3+ -0.1214 0.6624 -0.1386 -0.0780 -0.0580 0.0030 -0.0024 0.0000 0.0002 0.0000 30 FE2 1s 0.0031 0.0328 -0.0068 -0.0106 0.0163 -0.0005 0.0012 -0.0004 -0.0030 0.0000 31 FE2 1s 0.0154 0.1679 -0.0350 -0.0663 0.0854 -0.0021 0.0064 0.0039 0.0269 0.0000 32 FE2 1s -0.0209 -0.2458 0.0513 0.1385 -0.1295 0.0010 -0.0095 -0.0076 -0.0526 -0.0001 33 FE2 1s 0.0467 0.3302 -0.0669 -0.4776 0.4187 0.0024 0.0287 0.0136 0.0946 0.0021 34 FE2 1s 0.0388 0.1926 -0.0554 0.5764 -1.2028 0.0244 -0.0904 0.0941 0.6577 0.0085 35 FE2 1s 0.0057 0.0044 -0.0019 0.0104 -0.0374 0.0017 -0.0031 0.0078 0.0548 0.0012 36 FE2 2px -0.0012 0.0006 0.0026 -0.0001 0.0001 -0.0022 -0.0020 1.2299 -0.1764 -0.0519 37 FE2 2px -0.0114 0.0056 0.0255 -0.0007 0.0006 -0.0219 -0.0201 0.7876 -0.1130 -0.0354 38 FE2 2px 0.0162 -0.0081 -0.0371 0.0007 -0.0015 0.0282 0.0363 -0.4162 0.0597 0.0250 39 FE2 2px 0.0204 0.0024 -0.0045 0.0070 0.0204 0.0934 -0.2815 0.2299 -0.0329 -0.1379 40 FE2 2px -0.0076 -0.0009 -0.0116 0.0086 0.0084 0.2151 -0.0749 0.0590 -0.0084 -0.0401 41 FE2 2pz 0.0001 0.0002 0.0000 -0.0102 0.0035 0.0004 0.0002 0.1763 1.2286 -0.0012 42 FE2 2pz 0.0008 0.0008 0.0001 -0.0982 0.0333 0.0039 0.0015 0.1133 0.7898 -0.0008 43 FE2 2pz -0.0025 -0.0223 0.0043 0.1878 -0.0659 -0.0074 -0.0033 -0.0611 -0.4260 0.0005 44 FE2 2pz 0.0362 0.1753 -0.0328 -0.7631 0.5337 0.0247 0.0331 0.0545 0.3802 0.0031 45 FE2 2pz 0.0137 0.0505 -0.0140 0.1521 -0.2568 0.0026 -0.0195 0.0259 0.1816 0.0033 46 FE2 3d0 -0.0025 -0.0141 0.0029 0.0171 -0.0154 -0.0006 -0.0011 -0.0006 -0.0041 0.0000 47 FE2 3d0 0.0095 0.0307 -0.0058 -0.0587 0.0855 0.0020 0.0057 0.0026 0.0182 0.0004 48 FE2 3d0 0.0062 0.0880 -0.0142 -0.2522 0.3582 -0.0102 0.0251 0.0168 0.1161 0.0001 49 FE2 3d1+ 0.0000 0.0015 0.0069 0.0005 -0.0005 0.0068 0.0071 0.0012 -0.0002 0.0032 50 FE2 3d1+ 0.0149 -0.0117 -0.0549 -0.0039 0.0030 -0.0704 -0.0521 -0.0135 0.0019 -0.0233 51 FE2 3d1+ 0.0035 0.0049 0.0046 0.0182 0.0154 0.5297 -0.0933 0.0880 -0.0125 -0.0623 52 FE2 3d2+ -0.0012 0.0007 0.0037 0.0005 -0.0004 0.0033 0.0070 0.0010 -0.0001 0.0003 53 FE2 3d2+ 0.0101 -0.0064 -0.0315 -0.0038 0.0028 -0.0418 -0.0464 -0.0087 0.0013 -0.0059 54 FE2 3d2+ 0.0022 0.0040 0.0214 0.0201 -0.0107 0.2659 0.2170 0.0565 -0.0082 -0.0239 55 FE2 4f0 0.0030 -0.0943 0.0221 0.0298 0.0552 -0.0091 0.0016 0.0002 0.0010 0.0000 56 FE2 4f1+ 0.0225 -0.0134 -0.0664 -0.0037 0.0026 0.0139 -0.0102 -0.0004 0.0001 -0.0017 57 FE2 4f2+ 0.0245 -0.0164 -0.0753 -0.0056 0.0026 0.0233 -0.0004 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0028 0.0875 -0.0194 -0.0551 -0.0029 0.0017 0.0001 0.0001 0.0006 0.0000 59 H1 1s -0.0056 -0.0045 0.0084 0.0056 0.0009 0.0265 0.0401 0.0154 0.0012 0.0140 60 H1 1s -0.0391 -0.0650 0.0688 0.1475 0.0674 0.0060 0.0214 0.0311 -0.0161 0.0306 61 H23 1s 0.0071 -0.0131 -0.0047 0.0065 0.0084 -0.0261 -0.0390 -0.0139 0.0089 -0.0142 62 H23 1s 0.0330 -0.1626 -0.0169 0.2948 0.1415 -0.0273 -0.0060 -0.0361 -0.0180 -0.0300 63 O1 1s -0.0117 -0.1463 0.2191 0.0803 0.0341 -0.0463 -0.0659 0.0009 -0.0010 0.0014 64 O1 1s -0.0138 -0.3052 0.4074 0.1883 0.0916 -0.1455 -0.2092 -0.0451 -0.0208 -0.0383 65 O1 2px -0.0167 -0.0356 0.0616 0.0355 0.0137 0.0118 0.0199 0.0183 0.0025 0.0166 66 O1 2px 0.0535 0.1976 -0.2491 -0.2034 -0.0855 -0.0601 -0.1059 -0.0559 0.0146 -0.0542 67 O1 2px 0.0233 0.0733 0.0043 -0.1533 -0.0598 -0.1270 -0.2059 -0.0430 0.0268 -0.0431 68 O1 2pz -0.0118 0.0145 -0.0269 -0.0012 -0.0017 -0.0108 0.0067 0.0014 0.0042 -0.0010 69 O1 2pz 0.0300 -0.0354 0.1079 -0.0306 0.0729 0.0615 -0.0323 0.0274 0.0016 -0.0270 70 O1 2pz -0.0041 0.0638 -0.0145 0.2042 -0.4245 0.0660 -0.0679 0.0925 0.0230 -0.0939 71 O1 3d0 0.0024 0.0129 0.0134 -0.0171 -0.0102 0.0103 0.0129 0.0032 0.0043 0.0024 72 O1 3d1+ -0.0053 0.0098 -0.0426 0.0100 -0.0204 -0.0009 -0.0018 0.0022 0.0000 -0.0033 73 O1 3d2+ -0.0028 -0.0239 0.0371 0.0152 0.0054 0.0053 0.0087 0.0047 0.0006 0.0046 74 O23 1s 0.0164 -0.4068 -0.1013 0.1630 0.0612 0.0344 0.0681 -0.0012 -0.0016 -0.0015 75 O23 1s 0.0248 -0.8184 -0.1676 0.3878 0.1532 0.1176 0.2176 0.0336 -0.0593 0.0397 76 O23 2px 0.0052 0.0520 0.0172 -0.0349 -0.0152 -0.0035 -0.0109 0.0084 -0.0063 0.0086 77 O23 2px -0.0049 -0.2520 -0.0143 0.1993 0.0940 -0.0115 0.0093 -0.0366 -0.0013 -0.0333 78 O23 2px 0.0066 -0.0544 0.0912 0.1556 0.0687 0.0746 0.1341 -0.0590 -0.0122 -0.0502 79 O23 2py -0.0233 0.0896 0.0265 -0.0584 -0.0287 0.0209 0.0261 0.0138 -0.0109 0.0145 80 O23 2py 0.0689 -0.4534 -0.1001 0.3384 0.1694 -0.0931 -0.1073 -0.0467 -0.0046 -0.0430 81 O23 2py 0.0132 -0.1226 0.0080 0.2501 0.1423 -0.2111 -0.2944 -0.0257 -0.0320 -0.0194 82 O23 2pz 0.0095 0.0439 0.0149 -0.0010 -0.0023 0.0103 -0.0066 0.0005 0.0087 0.0012 83 O23 2pz -0.0121 -0.1330 -0.0714 -0.0698 0.1383 -0.0591 0.0444 -0.0251 0.0146 0.0272 84 O23 2pz 0.0033 0.1257 -0.0395 0.3854 -0.8585 -0.0430 -0.0263 -0.0773 0.0837 0.0956 85 O23 3d2- -0.0034 -0.0555 -0.0031 0.0256 0.0114 -0.0049 -0.0044 -0.0059 0.0031 -0.0061 86 O23 3d1- 0.0058 -0.0387 -0.0291 -0.0159 0.0363 0.0032 -0.0019 -0.0017 -0.0003 0.0008 87 O23 3d0 -0.0022 0.0163 -0.0199 -0.0353 -0.0175 -0.0075 -0.0148 -0.0012 0.0096 -0.0027 88 O23 3d1+ -0.0058 -0.0210 -0.0114 -0.0102 0.0205 -0.0069 0.0067 0.0070 -0.0013 -0.0080 89 O23 3d2+ -0.0113 0.0380 0.0299 -0.0144 -0.0068 0.0062 0.0080 -0.0019 -0.0010 -0.0013 90 N12 1s 0.0155 -0.1011 0.0322 -0.3730 -1.1899 -0.1354 0.7685 -0.0027 -0.0010 -0.0036 91 N12 2px 0.0025 -0.0047 0.0091 -0.0232 -0.0589 0.0006 0.0238 0.0022 0.0005 0.0028 92 N12 2px 0.0012 0.0244 0.0172 0.0372 0.0275 -0.0844 0.0409 -0.0106 0.0127 -0.0245 93 N12 2py -0.0013 -0.0100 0.0087 -0.0407 -0.1037 -0.0163 0.0651 -0.0006 0.0015 0.0058 94 N12 2py -0.0032 0.0336 -0.0275 0.0697 0.0580 0.0574 0.0040 0.0066 0.0185 0.0173 95 N12 2pz 0.0027 0.0013 0.0053 -0.0298 -0.0814 -0.0145 0.0457 0.0007 0.0015 0.0045 96 N12 2pz -0.0024 0.0064 -0.0309 0.0080 0.0296 -0.0250 0.0404 -0.0114 -0.0024 0.0168 97 N3 1s -0.0019 -0.0472 -0.0242 -0.1671 -0.5041 0.1876 -0.8876 0.0024 -0.0010 0.0031 98 N3 2px -0.0020 0.0049 0.0089 0.0127 0.0248 -0.0100 0.0363 0.0003 -0.0008 0.0062 99 N3 2px 0.0014 -0.0221 -0.0033 -0.0402 -0.0335 0.0111 0.0178 -0.0044 -0.0106 0.0023 100 N3 2pz -0.0017 -0.0034 -0.0078 -0.0206 -0.0569 0.0262 -0.0911 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0028 0.0142 0.0301 0.0037 0.0182 0.0237 -0.0355 0.0106 -0.0035 -0.0163 102 N45 1s -0.0018 -0.1778 0.0244 -1.0749 0.3851 0.8935 0.1941 -0.0008 0.0190 -0.0022 103 N45 2px -0.0005 -0.0125 0.0012 -0.0579 0.0154 0.0292 0.0101 0.0020 -0.0061 0.0019 104 N45 2px -0.0044 0.0279 0.0064 0.0563 0.0202 0.0671 -0.0574 -0.0268 -0.0051 -0.0106 105 N45 2py -0.0012 -0.0207 0.0063 -0.1004 0.0279 0.0807 0.0118 0.0041 -0.0107 -0.0012 106 N45 2py 0.0037 0.0440 -0.0015 0.1026 0.0200 -0.0419 0.0553 0.0148 -0.0177 0.0025 107 N45 2pz -0.0001 0.0117 -0.0037 0.0746 -0.0241 -0.0567 -0.0056 -0.0035 0.0068 -0.0001 108 N45 2pz -0.0020 0.0028 -0.0022 -0.0227 0.0103 -0.0478 0.0067 -0.0132 0.0196 0.0120 109 N6 1s -0.0196 -0.0872 0.0366 -0.5943 0.1894 -0.8251 -0.1680 0.0048 0.0087 0.0022 110 N6 2px 0.0018 0.0126 -0.0020 0.0623 -0.0153 0.0756 0.0133 0.0070 0.0048 -0.0001 111 N6 2px -0.0011 -0.0219 0.0165 -0.0518 -0.0159 0.0185 0.0145 0.0031 0.0085 -0.0025 112 N6 2pz 0.0019 0.0065 -0.0004 0.0413 -0.0113 0.0522 0.0041 0.0048 0.0024 0.0002 113 N6 2pz -0.0013 0.0028 0.0021 -0.0109 0.0072 0.0436 -0.0060 0.0170 0.0065 -0.0123 Orbital 111 112 113 Energy 40.5071 56.1743 56.5504 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3101 -1.6698 2 FE1 1s -0.0267 0.2855 -1.6324 3 FE1 1s 0.0511 -0.1461 0.9758 4 FE1 1s -0.0783 0.0202 -0.8251 5 FE1 1s -0.5559 0.1758 0.4963 6 FE1 1s -0.0432 -0.0079 -0.0194 7 FE1 2px -0.0214 0.0000 0.0000 8 FE1 2px -0.0137 0.0000 0.0000 9 FE1 2px 0.0072 0.0000 0.0000 10 FE1 2px -0.0042 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2410 -0.0036 0.0112 13 FE1 2pz 0.7971 -0.0056 0.0201 14 FE1 2pz -0.4290 0.0077 -0.0453 15 FE1 2pz 0.3510 0.1180 0.4012 16 FE1 2pz 0.1477 -0.0287 -0.0433 17 FE1 3d0 0.0040 0.0040 0.0087 18 FE1 3d0 -0.0146 -0.0352 -0.0423 19 FE1 3d0 -0.1187 -0.0551 -0.2259 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0016 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0010 0.0000 0.0000 26 FE1 4f0 0.0010 0.0036 -0.0002 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0028 30 FE2 1s 0.0010 1.6683 0.3195 31 FE2 1s -0.0017 1.6253 0.3289 32 FE2 1s -0.0035 -0.9622 -0.2195 33 FE2 1s 0.1228 0.7668 0.2862 34 FE2 1s 0.4562 -0.4022 -0.3410 35 FE2 1s 0.0674 0.0146 0.0145 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0025 0.0000 0.0000 40 FE2 2px 0.0007 0.0000 0.0000 41 FE2 2pz -0.0883 0.0120 0.0006 42 FE2 2pz -0.0597 0.0212 0.0017 43 FE2 2pz 0.0335 -0.0455 -0.0088 44 FE2 2pz 0.1728 0.3240 0.2559 45 FE2 2pz 0.1778 -0.0326 -0.0432 46 FE2 3d0 0.0002 -0.0068 -0.0070 47 FE2 3d0 0.0204 0.0271 0.0490 48 FE2 3d0 0.0215 0.1894 0.1343 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0011 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0013 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0028 0.0001 59 H1 1s -0.0042 -0.0016 0.0013 60 H1 1s 0.0117 -0.0613 0.0415 61 H23 1s -0.0078 -0.0033 0.0026 62 H23 1s 0.0249 -0.1227 0.0830 63 O1 1s -0.0003 -0.0340 0.0230 64 O1 1s 0.0293 -0.1009 0.0701 65 O1 2px -0.0066 -0.0087 0.0058 66 O1 2px -0.0042 0.0896 -0.0620 67 O1 2px -0.0219 0.0929 -0.0633 68 O1 2pz 0.0037 -0.0036 -0.0050 69 O1 2pz 0.0045 0.0450 0.0651 70 O1 2pz 0.0241 -0.1014 -0.1475 71 O1 3d0 -0.0055 0.0018 -0.0016 72 O1 3d1+ 0.0009 -0.0098 -0.0140 73 O1 3d2+ -0.0020 -0.0056 0.0037 74 O23 1s -0.0006 -0.0681 0.0459 75 O23 1s 0.0567 -0.2019 0.1403 76 O23 2px 0.0062 0.0087 -0.0058 77 O23 2px 0.0056 -0.0896 0.0620 78 O23 2px 0.0234 -0.0929 0.0635 79 O23 2py 0.0107 0.0151 -0.0100 80 O23 2py 0.0095 -0.1552 0.1074 81 O23 2py 0.0395 -0.1609 0.1097 82 O23 2pz 0.0074 -0.0073 -0.0100 83 O23 2pz 0.0076 0.0899 0.1302 84 O23 2pz 0.0432 -0.2030 -0.2953 85 O23 3d2- -0.0032 -0.0096 0.0065 86 O23 3d1- -0.0014 0.0171 0.0242 87 O23 3d0 -0.0109 0.0036 -0.0033 88 O23 3d1+ -0.0007 0.0098 0.0140 89 O23 3d2+ 0.0019 0.0056 -0.0037 90 N12 1s -0.0186 -0.0044 -0.0027 91 N12 2px 0.0057 0.0011 -0.0005 92 N12 2px 0.0066 0.0035 -0.0401 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0103 0.0060 -0.0694 95 N12 2pz 0.0059 0.0021 -0.0026 96 N12 2pz 0.0184 -0.0083 -0.0299 97 N3 1s -0.0094 -0.0022 -0.0013 98 N3 2px -0.0059 -0.0011 0.0005 99 N3 2px -0.0062 -0.0035 0.0401 100 N3 2pz 0.0031 0.0011 -0.0013 101 N3 2pz 0.0096 -0.0041 -0.0150 102 N45 1s -0.0010 0.0009 0.0052 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0084 0.0389 0.0117 105 N45 2py -0.0001 0.0015 -0.0015 106 N45 2py -0.0149 0.0674 0.0204 107 N45 2pz 0.0007 -0.0031 0.0010 108 N45 2pz -0.0059 -0.0246 -0.0183 109 N6 1s -0.0005 0.0005 0.0026 110 N6 2px 0.0001 -0.0009 0.0009 111 N6 2px 0.0086 -0.0388 -0.0117 112 N6 2pz 0.0004 -0.0016 0.0005 113 N6 2pz -0.0026 -0.0123 -0.0092 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2459 -2.9716 -1.5326 -0.9093 -0.8345 -0.7830 -0.7716 -0.7353 -0.7153 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0030 1 FE1 2py -0.0001 0.1108 -0.0045 0.0058 -0.0016 -0.0096 -0.0009 0.0056 -0.0004 0.0003 2 FE1 2py -0.0006 0.7330 -0.0315 0.0408 -0.0115 -0.0684 -0.0063 0.0397 -0.0027 0.0021 3 FE1 2py 0.0000 0.3970 -0.0111 0.0177 -0.0106 -0.0329 -0.0100 0.0481 -0.0035 -0.0031 4 FE1 2py -0.0040 0.0064 0.0162 -0.0072 0.0462 0.0819 -0.0425 -0.0052 0.0039 -0.0003 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0111 -0.0346 0.0665 0.1078 -0.2364 0.0159 0.0212 6 FE1 3d2- -0.0002 0.0005 -0.0086 0.0143 0.0063 -0.0221 0.0531 -0.0203 -0.0025 -0.8375 7 FE1 3d2- -0.0001 0.0007 -0.0062 0.0030 0.0045 -0.0064 0.0472 -0.0314 -0.0008 -0.2568 8 FE1 3d2- 0.0035 -0.0006 -0.0056 0.0306 0.0711 -0.0091 -0.0239 -0.0810 0.0095 0.0227 9 FE1 3d1- 0.0000 0.0002 -0.0129 0.0409 -0.0049 -0.0278 0.0239 -0.0490 0.0036 0.1362 10 FE1 3d1- 0.0011 0.0011 -0.0105 0.0187 -0.0049 -0.0116 0.0250 -0.0664 0.0049 0.0507 11 FE1 3d1- -0.0008 0.0001 0.0041 -0.0095 -0.0489 0.0154 0.1335 -0.2076 0.0099 0.0309 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0003 0.0009 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0047 0.0067 -0.0093 0.0081 -0.0021 0.0006 0.0003 0.0000 16 FE2 2py -0.7495 -0.0010 -0.0332 0.0482 -0.0672 0.0588 -0.0150 0.0046 0.0018 -0.0003 17 FE2 2py -0.3819 -0.0006 -0.0082 0.0114 -0.0469 0.0190 0.0038 0.0096 0.0002 -0.0040 18 FE2 2py 0.0035 0.0001 0.0320 -0.0660 0.0522 -0.1080 0.0776 -0.0597 -0.0116 0.0169 19 FE2 2py 0.0004 0.0000 -0.0012 0.0117 0.2585 -0.0545 -0.1129 0.0053 0.0040 0.0101 20 FE2 3d2- -0.0013 0.0002 -0.0139 0.0399 0.0668 0.0812 0.0039 0.0332 -0.0064 -0.1839 21 FE2 3d2- 0.0001 -0.0001 -0.0107 0.0226 0.0627 0.0453 -0.0035 0.0245 -0.0035 -0.0416 22 FE2 3d2- -0.0044 -0.0008 -0.0014 0.0194 0.0769 0.0381 0.0323 -0.0890 -0.0001 0.0246 23 FE2 3d1- 0.0028 0.0001 0.0215 -0.0930 -0.0705 -0.0452 0.0642 0.0088 -0.0066 0.1520 24 FE2 3d1- 0.0016 0.0005 0.0165 -0.0531 -0.0800 -0.0173 0.0520 0.0067 -0.0043 0.0355 25 FE2 3d1- 0.0002 -0.0004 0.0067 -0.0463 -0.1806 0.0064 0.1477 -0.0588 -0.0148 -0.0037 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0002 0.0003 0.0002 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0009 0.0021 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0006 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1619 -0.3182 0.0240 0.0026 -0.0690 -0.0388 0.0075 -0.0153 30 H23 1s -0.0034 0.0008 -0.0174 -0.1353 -0.1332 -0.0147 -0.0430 0.1181 -0.0122 -0.0396 31 O1 2py -0.0005 0.0006 0.0039 -0.0705 0.1414 0.1384 0.4031 0.2311 0.3037 0.0473 32 O1 2py -0.0009 0.0011 0.0010 -0.0533 0.1048 0.1147 0.3305 0.2050 0.2565 0.0462 33 O1 2py -0.0006 -0.0003 0.0007 -0.0159 -0.1108 0.0098 0.0625 0.1778 0.0640 -0.0163 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0001 0.0004 0.0020 0.0015 0.0035 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0004 -0.0016 -0.0019 -0.0016 -0.0013 36 O23 1s -0.0040 0.0056 0.6239 -0.0937 -0.0244 0.0124 -0.0538 0.0075 0.0058 -0.0461 37 O23 1s 0.0090 -0.0069 -0.7402 0.1478 -0.0610 -0.0277 0.1309 0.1248 -0.0291 0.0803 38 O23 2px 0.0030 -0.0030 0.0214 0.3990 -0.1290 -0.1187 -0.1982 -0.0757 0.6513 -0.0174 39 O23 2px 0.0009 -0.0026 0.0035 0.3279 -0.1226 -0.1022 -0.1581 -0.0501 0.5429 -0.0136 40 O23 2px 0.0001 -0.0002 0.0105 0.0649 -0.0168 -0.0135 -0.0366 -0.0438 0.1476 0.0098 41 O23 2py 0.0038 -0.0041 0.0460 0.5585 0.0373 0.0554 0.2898 0.1134 -0.3941 0.0653 42 O23 2py 0.0003 -0.0021 0.0117 0.4668 -0.0265 0.0410 0.2415 0.1404 -0.3373 0.0706 43 O23 2py -0.0045 -0.0010 0.0215 0.0850 -0.2241 -0.0105 0.0302 0.2367 -0.1100 -0.0141 44 O23 2pz -0.0046 -0.0048 0.0063 -0.0514 -0.0228 -0.7339 0.3043 -0.0811 -0.0110 0.0285 45 O23 2pz -0.0061 -0.0047 0.0080 -0.0322 0.0220 -0.6152 0.2096 -0.0301 -0.0074 0.0335 46 O23 2pz -0.0076 0.0012 0.0028 -0.0183 -0.1971 -0.0203 0.2612 -0.1997 0.0014 0.0221 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0162 0.0005 0.0007 -0.0017 -0.0006 -0.0043 -0.0005 48 O23 3d1- -0.0015 -0.0017 0.0012 -0.0035 0.0044 -0.0017 -0.0049 0.0027 0.0022 -0.0015 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0021 0.0054 0.0028 0.0045 -0.0009 -0.0009 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0023 0.0038 -0.0016 -0.0008 0.0030 -0.0037 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0005 -0.0001 0.0022 0.0008 -0.0062 0.0018 52 N12 1s -0.0001 0.0020 -0.0005 0.0018 0.0058 0.0285 0.0485 -0.1279 0.0089 0.0066 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0044 -0.0176 -0.0746 -0.1194 0.3214 -0.0204 -0.0276 54 N12 2px -0.0014 -0.0011 0.0030 -0.0119 -0.0291 -0.0687 -0.1134 0.3242 -0.0269 -0.0337 55 N12 2py 0.0000 -0.0024 0.0004 -0.0078 -0.0301 -0.1219 -0.2080 0.5482 -0.0393 -0.0369 56 N12 2py -0.0004 -0.0036 -0.0038 -0.0035 -0.0361 -0.1621 -0.2609 0.6878 -0.0460 -0.0728 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0054 -0.0269 -0.1071 -0.1751 0.4549 -0.0312 -0.0267 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0004 -0.0095 -0.1079 -0.2214 0.5407 -0.0363 -0.0597 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0034 -0.0004 -0.0035 0.0015 0.0053 60 N3 2py 0.0007 -0.0009 -0.0047 0.0086 0.0091 -0.0231 -0.0314 0.0629 -0.0057 -0.0074 61 N45 1s -0.0020 0.0000 -0.0008 0.0152 0.1300 -0.0162 -0.0416 -0.0110 0.0035 0.0049 62 N45 2px 0.0013 0.0000 0.0004 -0.0358 -0.3252 0.0461 0.1004 0.0307 -0.0059 -0.0163 63 N45 2px 0.0034 0.0004 0.0011 -0.0340 -0.3250 0.0278 0.0813 0.0474 -0.0048 -0.0241 64 N45 2py 0.0021 0.0000 0.0014 -0.0625 -0.5577 0.0697 0.1730 0.0494 -0.0163 -0.0270 65 N45 2py 0.0054 -0.0002 -0.0044 -0.0677 -0.7148 0.1019 0.2168 0.0624 -0.0208 -0.0437 66 N45 2pz -0.0020 0.0000 -0.0006 0.0489 0.4583 -0.0603 -0.1346 -0.0391 0.0110 0.0232 67 N45 2pz -0.0010 0.0001 -0.0042 0.0623 0.4922 -0.0601 -0.2031 -0.0255 0.0210 0.0287 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0036 -0.0051 -0.0005 -0.0015 0.0018 0.0006 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0030 -0.0653 0.0261 0.0347 -0.0094 -0.0022 -0.0007 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1612 -0.1324 -0.0814 -0.0543 -0.0269 -0.0188 -0.0159 Occ. No. 1.0528 0.9944 0.9498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0003 0.0015 0.0000 -0.0019 0.0017 -0.0024 -0.0003 0.0012 0.0004 0.0007 2 FE1 2py -0.0018 0.0113 -0.0002 -0.0141 0.0125 -0.0176 -0.0024 0.0090 0.0029 0.0050 3 FE1 2py -0.0033 -0.0050 -0.0019 0.0076 0.0005 -0.0153 0.0029 0.0121 0.0057 -0.0017 4 FE1 2py -0.0050 -0.0327 0.0398 -0.2783 0.0586 0.5121 0.1703 -0.2472 -0.0888 0.1428 5 FE1 2py 0.0093 0.0540 -0.0059 0.2521 -2.2901 -0.2924 -1.1596 -0.3023 -0.1306 0.4304 6 FE1 3d2- 0.0041 -0.1981 0.1959 0.0137 0.0016 0.0162 0.0171 0.0071 -0.0062 -0.0506 7 FE1 3d2- 0.0047 -0.0512 0.0555 0.0143 -0.0112 -0.0231 -0.0140 -0.0102 -0.0077 -0.0318 8 FE1 3d2- 0.0106 0.0400 0.0395 -0.0808 0.2723 0.4698 0.3446 0.4464 0.1255 -0.0061 9 FE1 3d1- -0.2909 -0.8125 -0.1341 0.0055 0.0224 0.0221 0.0271 0.0016 0.0061 0.0467 10 FE1 3d1- -0.0953 -0.2538 -0.0456 0.0171 -0.0007 -0.0105 0.0014 0.0012 0.0057 0.0332 11 FE1 3d1- 0.0276 0.0997 -0.0485 0.0530 0.3179 -0.2326 0.0397 -0.0926 -0.0388 -0.1168 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0003 -0.0001 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0005 0.0001 0.0017 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0001 -0.0004 15 FE2 2py -0.0003 0.0000 0.0024 -0.0035 -0.0004 -0.0020 -0.0017 0.0035 0.0016 0.0035 16 FE2 2py -0.0025 0.0003 0.0178 -0.0255 -0.0033 -0.0146 -0.0126 0.0260 0.0121 0.0257 17 FE2 2py 0.0011 -0.0002 -0.0076 0.0076 -0.0101 -0.0033 -0.0035 -0.0009 0.0050 0.0197 18 FE2 2py 0.0145 0.0328 -0.0477 -0.2520 0.2316 0.3733 0.3169 0.0209 -0.0552 -0.3531 19 FE2 2py -0.0018 -0.0148 0.0629 1.5674 1.4651 -1.0491 0.0551 1.6039 0.3730 -0.4505 20 FE2 3d2- -0.6898 0.2923 -0.4765 0.0073 -0.0006 0.0476 -0.0307 -0.0206 -0.0031 0.0096 21 FE2 3d2- -0.1642 0.0613 -0.0968 0.0114 0.0169 -0.0091 -0.0054 -0.0048 0.0026 -0.0090 22 FE2 3d2- 0.0195 0.0252 0.0374 -0.0943 -0.2941 0.2420 0.0292 0.1391 -0.0344 0.1921 23 FE2 3d1- -0.5066 0.0843 0.7343 0.0214 0.0247 -0.0065 -0.0338 -0.0204 -0.0073 -0.0080 24 FE2 3d1- -0.1204 0.0206 0.1549 -0.0228 0.0094 0.0443 -0.0070 -0.0148 -0.0018 0.0025 25 FE2 3d1- 0.0281 0.0440 -0.1194 0.2588 0.1585 -0.1666 0.0515 0.2836 0.0030 -0.0455 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 -0.0001 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0004 0.0006 0.0010 -0.0010 -0.0021 -0.0010 -0.0009 28 FE2 4f1- 0.0005 -0.0001 -0.0005 0.0000 0.0001 0.0009 -0.0004 0.0016 0.0005 0.0008 29 H23 1s -0.0020 -0.0341 -0.0448 0.0007 0.0087 -0.0554 -0.0737 -0.0224 -0.0137 -0.0438 30 H23 1s -0.0094 -0.0595 -0.0784 -0.2534 0.0286 0.7009 0.5545 -0.2472 -0.0224 0.1326 31 O1 2py 0.0495 -0.0367 -0.0134 -0.0479 0.0304 0.0701 -0.0264 0.0880 -0.0343 -0.0245 32 O1 2py 0.0453 -0.0395 -0.0152 -0.0067 0.0244 0.0953 -0.0248 0.1628 -0.0615 -0.0446 33 O1 2py -0.0054 -0.0387 -0.0441 -0.3133 0.1408 -0.2565 0.1043 -1.0866 0.2146 0.1008 34 O1 3d2- 0.0003 -0.0007 -0.0002 -0.0014 0.0006 -0.0028 -0.0020 -0.0014 0.0019 0.0013 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0002 -0.0015 0.0013 -0.0040 0.0001 -0.0017 0.0059 36 O23 1s -0.0149 -0.0584 -0.0719 -0.0522 0.0278 -0.0804 -0.0779 0.0294 0.0030 -0.0079 37 O23 1s 0.0339 0.0969 0.0945 0.3521 -0.1501 0.0088 0.0764 -0.0281 -0.0291 -0.0135 38 O23 2px -0.0424 0.0675 0.0665 0.0082 -0.0023 -0.1359 -0.0534 -0.0696 -0.0939 -0.0227 39 O23 2px -0.0353 0.0793 0.0671 -0.0774 0.0243 -0.1121 -0.0593 -0.1295 -0.1905 -0.0391 40 O23 2px 0.0090 0.0366 0.0293 -0.2945 -0.0084 1.6342 1.1557 0.2890 0.6735 0.3408 41 O23 2py 0.0309 0.0416 0.0880 -0.0936 0.0612 -0.1034 -0.1668 -0.0260 0.0188 -0.0998 42 O23 2py 0.0343 0.0558 0.0863 -0.1705 0.0938 -0.0358 -0.2048 -0.0799 0.0259 -0.1721 43 O23 2py 0.0036 -0.0133 -0.0413 -1.0454 0.2759 2.5279 2.4620 -0.8281 -0.3251 0.8148 44 O23 2pz -0.0147 0.1105 -0.1556 -0.0669 -0.0862 -0.0178 -0.0159 0.1017 0.0336 -0.0207 45 O23 2pz -0.0132 0.1105 -0.1374 -0.0911 -0.0990 -0.0013 -0.0295 0.1300 0.0552 -0.0274 46 O23 2pz 0.0229 0.0997 -0.0982 -0.0442 -1.0356 -0.0208 -0.4460 -1.0235 -0.3810 0.8786 47 O23 3d2- 0.0000 -0.0032 -0.0034 0.0038 -0.0021 0.0022 0.0033 -0.0037 -0.0022 0.0013 48 O23 3d1- -0.0015 -0.0045 0.0035 -0.0006 -0.0028 0.0011 -0.0003 0.0015 0.0033 -0.0006 49 O23 3d0 0.0001 0.0018 0.0037 -0.0069 0.0025 -0.0038 0.0006 0.0037 0.0015 0.0049 50 O23 3d1+ -0.0012 -0.0028 0.0015 -0.0001 0.0001 -0.0013 0.0045 0.0022 -0.0044 -0.0046 51 O23 3d2+ 0.0003 0.0011 0.0019 -0.0038 0.0019 -0.0042 -0.0038 0.0026 -0.0023 0.0008 52 N12 1s 0.0036 0.0192 -0.0011 -0.0112 0.0134 -0.0066 0.0033 0.0000 0.0001 0.0093 53 N12 2px -0.0109 -0.0541 0.0036 -0.0019 0.0423 -0.0227 0.0199 -0.0639 0.0274 0.1917 54 N12 2px -0.0219 -0.0894 -0.0101 0.0030 0.1309 -0.1722 -0.0189 -0.2855 0.0142 0.5926 55 N12 2py -0.0216 -0.0989 0.0041 0.0205 -0.0065 0.0365 0.0312 -0.0078 -0.0041 -0.0239 56 N12 2py -0.0455 -0.1856 0.0061 -0.0487 0.2045 0.1696 0.1440 -0.0942 -0.0074 -0.0377 57 N12 2pz -0.0196 -0.0825 0.0013 -0.0054 0.0250 0.0415 0.0242 0.0635 -0.0154 -0.1789 58 N12 2pz -0.0371 -0.1527 0.0179 -0.0800 0.1671 0.2081 0.1199 0.1706 -0.0276 -0.5265 59 N3 2py -0.0013 -0.0025 -0.0011 0.0107 -0.0352 0.0306 -0.0037 0.0307 -0.0044 -0.1336 60 N3 2py -0.0038 -0.0148 0.0112 -0.0277 0.0060 0.2165 0.0900 0.1606 -0.0167 -0.3832 61 N45 1s -0.0031 -0.0028 0.0283 -0.0257 -0.0052 -0.0044 0.0038 0.0133 0.0068 0.0080 62 N45 2px 0.0039 0.0076 -0.0789 -0.0476 -0.0476 -0.0804 0.1491 -0.0471 0.2959 -0.0706 63 N45 2px 0.0046 0.0009 -0.0961 -0.1648 -0.0855 -0.2714 0.4929 -0.1669 0.9298 -0.3090 64 N45 2py 0.0135 0.0132 -0.1380 0.0394 -0.0024 0.0588 0.0720 -0.2244 -0.2432 -0.0690 65 N45 2py 0.0168 0.0233 -0.2126 -0.1075 -0.0597 0.1991 0.3119 -0.7271 -0.7707 -0.3091 66 N45 2pz -0.0131 -0.0094 0.1103 0.0053 -0.0123 -0.1312 0.2146 -0.1180 -0.0376 -0.1268 67 N45 2pz -0.0163 -0.0288 0.1726 0.0291 0.0354 -0.2643 0.6370 -0.3659 -0.0820 -0.4011 68 N6 2py 0.0034 -0.0001 -0.0003 0.0613 0.0451 0.1220 -0.1044 -0.1759 0.1245 -0.0613 69 N6 2py 0.0041 0.0105 -0.0211 0.0913 0.0631 0.4226 -0.2959 -0.5262 0.3827 -0.1718 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0070 0.0277 0.0357 0.0724 0.0798 0.1106 0.1449 0.1934 0.2292 0.2506 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0011 -0.0013 0.0040 -0.0017 -0.0021 -0.0153 -0.0086 0.0036 0.0016 2 FE1 2py 0.0246 0.0079 -0.0094 0.0290 -0.0125 -0.0156 -0.1114 -0.0624 0.0264 0.0117 3 FE1 2py -0.0140 0.0003 -0.0127 0.0367 -0.0220 -0.0059 -0.0911 -0.0504 0.0486 0.0223 4 FE1 2py 0.2735 -0.0137 0.4218 -0.7839 0.4103 0.2694 1.3752 0.5647 -0.7701 -0.4889 5 FE1 2py 1.6997 0.3748 0.1334 -0.3503 0.6655 -0.7905 -0.5143 -0.2390 0.5893 0.1643 6 FE1 3d2- -0.0143 -0.0123 0.0321 -0.0073 0.0018 0.0000 -0.0327 -0.0293 0.0299 -0.0898 7 FE1 3d2- -0.0186 -0.0119 0.0586 -0.0080 0.0070 -0.0203 0.0081 0.0255 0.0614 -0.1266 8 FE1 3d2- 0.0842 0.0695 -0.9658 0.2664 -0.2882 0.3175 0.4009 -0.0879 -0.5981 2.7266 9 FE1 3d1- 0.0193 0.0078 -0.0024 0.0014 0.0027 -0.0130 -0.0458 -0.0013 0.0260 0.0824 10 FE1 3d1- 0.0117 0.0094 -0.0312 0.0160 -0.0053 -0.0126 0.0440 0.0369 -0.0073 0.0994 11 FE1 3d1- -0.3066 -0.1044 0.7028 -0.1397 0.1715 -0.0637 -0.0788 0.3777 0.5899 -1.9367 12 FE1 4f3- 0.0006 -0.0016 0.0004 -0.0002 0.0016 0.0001 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0013 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0011 0.0000 0.0010 0.0002 -0.0003 0.0001 -0.0011 0.0014 0.0026 0.0006 15 FE2 2py 0.0045 0.0002 -0.0055 -0.0062 -0.0046 0.0171 -0.0059 0.0011 0.0008 -0.0067 16 FE2 2py 0.0331 0.0017 -0.0406 -0.0457 -0.0339 0.1261 -0.0433 0.0078 0.0055 -0.0497 17 FE2 2py 0.0276 -0.0012 -0.0114 -0.0278 -0.0287 0.0752 -0.0333 0.0168 0.0236 -0.0292 18 FE2 2py -0.7005 -0.0225 0.1336 0.8587 0.3136 -1.5726 0.5249 -0.4023 -0.5232 0.5352 19 FE2 2py -0.1825 -0.0497 -1.4515 0.1708 -0.3565 0.4215 0.4310 0.6104 -0.0201 0.1872 20 FE2 3d2- -0.0168 -0.0055 -0.0197 0.0074 -0.0342 0.0387 0.0297 -0.0738 0.0379 0.0029 21 FE2 3d2- -0.0327 -0.0097 -0.0199 0.0293 -0.0394 0.0070 0.0552 -0.0431 0.0510 0.0375 22 FE2 3d2- 0.7152 0.1951 0.6345 -0.5493 1.0200 -0.7619 -1.1722 1.8910 -0.8083 -0.9059 23 FE2 3d1- -0.0152 -0.0005 0.0136 0.0127 0.0062 -0.0297 0.0254 -0.0771 -0.0058 0.0151 24 FE2 3d1- -0.0067 -0.0058 -0.0290 0.0026 -0.0442 0.0636 -0.0026 -0.0632 0.0251 -0.0127 25 FE2 3d1- 0.3126 0.1159 0.2431 -0.4418 0.7748 -0.4015 -0.5168 1.4007 -0.8656 -0.7291 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0003 0.0010 -0.0017 0.0010 -0.0007 -0.0020 0.0015 28 FE2 4f1- -0.0001 -0.0002 -0.0007 0.0007 -0.0015 0.0012 -0.0007 0.0018 0.0023 0.0012 29 H23 1s 0.0082 0.0065 -0.0453 -0.0341 0.0313 0.0136 -0.0027 -0.1584 -0.2286 -0.0986 30 H23 1s -0.2066 0.0156 0.0592 -0.0970 0.1322 0.2348 -0.0837 -2.1199 -3.3747 -0.9957 31 O1 2py 0.0610 0.0586 -0.0746 0.0189 0.0445 0.0295 0.0015 -0.0963 0.1009 -0.0915 32 O1 2py 0.0905 0.1254 -0.1853 0.0836 0.1138 0.0686 0.0550 -0.2249 0.2801 -0.2276 33 O1 2py -1.0642 -0.9335 1.1186 -0.3035 -1.7301 0.3127 -0.1555 -0.8112 0.2148 -0.7454 34 O1 3d2- 0.0000 -0.0034 0.0012 -0.0021 -0.0095 0.0054 -0.0078 -0.0105 0.0055 -0.0083 35 O1 3d1- -0.0023 -0.0036 -0.0034 -0.0013 -0.0010 0.0063 0.0063 -0.0013 -0.0003 0.0072 36 O23 1s 0.0626 0.0157 -0.0500 -0.0138 -0.0018 0.0382 -0.0651 -0.0782 -0.0296 -0.0431 37 O23 1s -0.1488 -0.0330 0.2616 0.0661 0.1633 -0.4703 0.7286 0.6541 0.3953 0.3018 38 O23 2px -0.0796 0.0939 0.0401 0.0580 0.1182 0.0316 0.0280 -0.0031 -0.2555 0.0506 39 O23 2px -0.1427 0.2342 0.1409 0.1492 0.3904 0.0998 0.0498 -0.0521 -0.8011 0.1278 40 O23 2px 0.7080 -0.9368 -0.4281 -1.4341 -0.9860 -1.4481 -0.1723 0.1111 -2.0807 0.3560 41 O23 2py 0.0503 -0.0344 -0.1017 -0.0734 0.0230 -0.0688 0.0381 -0.1787 -0.2774 -0.0831 42 O23 2py 0.0875 -0.0801 -0.1794 -0.2211 0.0763 -0.1982 0.1708 -0.4946 -0.9047 -0.2238 43 O23 2py -1.6449 0.2766 1.7494 1.0690 0.2350 1.4278 -0.4411 -1.7654 -2.5860 -0.9895 44 O23 2pz -0.1139 -0.0210 -0.1289 0.0451 -0.0760 0.0845 0.0160 0.1552 -0.0626 -0.1393 45 O23 2pz -0.1580 -0.0326 -0.3101 0.1624 -0.2324 0.1752 0.0467 0.3605 -0.1557 -0.3314 46 O23 2pz 2.1635 0.2415 3.2007 -3.3990 2.4849 0.1081 -0.7192 0.5976 0.4537 -2.1731 47 O23 3d2- -0.0045 0.0024 0.0022 0.0019 0.0036 0.0076 -0.0025 -0.0119 -0.0194 -0.0063 48 O23 3d1- -0.0058 0.0030 -0.0050 0.0104 -0.0055 -0.0075 -0.0042 0.0036 -0.0014 0.0003 49 O23 3d0 0.0067 0.0019 0.0000 0.0001 -0.0005 0.0034 -0.0131 0.0150 -0.0002 0.0170 50 O23 3d1+ 0.0006 -0.0064 -0.0003 0.0094 0.0000 -0.0109 -0.0098 0.0036 -0.0007 -0.0076 51 O23 3d2+ 0.0007 0.0055 0.0007 0.0076 0.0020 0.0120 -0.0067 -0.0065 0.0197 -0.0064 52 N12 1s 0.0212 0.0070 -0.0038 0.0018 0.0090 -0.0275 -0.0852 -0.0384 0.0078 0.0131 53 N12 2px 0.0142 -0.2228 -0.0753 0.1380 0.1621 0.0042 0.0257 0.0038 -0.0087 -0.0956 54 N12 2px 0.0062 -0.7136 0.0242 0.4730 0.7245 -0.0164 0.4634 0.3190 0.1118 -1.4202 55 N12 2py -0.2549 0.1090 -0.0719 -0.2275 0.0256 -0.0269 -0.0381 0.0180 0.0012 0.0034 56 N12 2py -0.7791 0.3347 -0.1076 -0.9829 0.1200 -0.0211 0.4678 0.4014 -0.0226 -0.1245 57 N12 2pz 0.1032 -0.0254 0.1479 0.1348 -0.1455 0.0919 0.0207 -0.0118 -0.1078 0.0550 58 N12 2pz 0.2748 -0.0849 0.2601 0.6221 -0.7477 0.5767 0.8704 0.1353 -0.6605 0.8184 59 N3 2py -0.0728 -0.1764 -0.0036 -0.0406 0.1346 0.0937 -0.0424 -0.0035 0.0205 0.0838 60 N3 2py -0.1952 -0.5339 -0.1752 -0.1271 0.4836 0.4735 -0.1676 -0.1122 -0.0541 1.1707 61 N45 1s 0.0147 0.0017 -0.0489 -0.0248 -0.0184 0.0749 -0.0019 0.0241 -0.0151 -0.0128 62 N45 2px 0.0124 0.0786 0.0217 0.0288 0.1084 0.0309 0.0779 -0.0944 0.0247 0.0235 63 N45 2px -0.2145 0.2669 -0.0018 0.4115 0.2388 -0.0173 0.7613 -1.1184 0.4323 0.5279 64 N45 2py 0.0436 -0.0278 -0.0737 0.0042 -0.0429 -0.0678 -0.0175 0.0149 -0.0042 0.0180 65 N45 2py -0.0080 -0.1311 -0.1890 0.2520 -0.1170 -0.7579 0.0426 -0.0118 0.0400 0.2591 66 N45 2pz 0.0906 0.0212 -0.1968 0.0076 -0.0066 -0.0019 0.0383 0.0175 0.0807 0.0231 67 N45 2pz 0.3063 0.0355 -1.2606 0.0699 -0.5359 0.7372 0.3151 -0.3472 0.4654 0.2691 68 N6 2py 0.0155 0.0569 -0.0349 0.0709 0.0355 0.0183 -0.0682 0.0802 -0.0023 -0.0159 69 N6 2py 0.1651 0.2701 -0.0199 0.1911 0.3578 -0.0323 -0.6100 0.9275 -0.2898 -0.3401 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2736 0.3526 0.7184 0.7873 0.8607 0.9957 1.1081 1.2004 1.2151 1.2302 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0015 -0.0183 0.0050 0.0167 0.0096 -0.0018 0.0024 0.0052 0.0045 -0.0012 2 FE1 2py -0.0113 -0.1338 0.0374 0.1251 0.0721 -0.0133 0.0184 0.0398 0.0341 -0.0090 3 FE1 2py 0.0039 -0.1389 -0.0173 -0.0727 -0.0245 0.0094 -0.0079 -0.0197 -0.0293 0.0079 4 FE1 2py -0.9003 2.2807 0.3420 0.2659 -0.1533 -0.1716 0.1551 -0.3684 0.1793 -0.0350 5 FE1 2py 0.3134 1.2055 -0.3790 -0.5279 -0.3074 0.2221 -0.0523 0.3640 -0.2474 0.0551 6 FE1 3d2- 0.0419 0.0124 -0.0519 -0.0096 -0.0798 0.4566 0.2084 -0.1119 0.0924 -0.0260 7 FE1 3d2- 0.0371 0.0187 0.1185 0.1715 0.2336 -0.9721 -0.4712 0.2107 -0.1853 0.0520 8 FE1 3d2- -0.9860 -0.7941 0.2245 -0.2024 -0.4075 1.2210 0.5531 0.1046 -0.2242 0.0822 9 FE1 3d1- 0.0343 0.0108 -0.0350 -0.1962 0.0484 -0.2800 -0.0421 -0.2153 0.1671 -0.0537 10 FE1 3d1- 0.0195 0.0501 0.1186 0.5838 0.0055 0.5511 0.0606 0.4362 -0.3770 0.1190 11 FE1 3d1- 0.1587 -2.2608 -0.4457 -0.7776 -0.1886 -0.7196 -0.2026 0.0088 0.2561 -0.1042 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0003 13 FE1 4f2- -0.0017 -0.0038 -0.0008 -0.0008 -0.0015 0.0015 -0.0009 0.0001 -0.0022 0.0006 14 FE1 4f1- 0.0000 -0.0029 0.0006 -0.0026 0.0013 -0.0003 0.0015 0.0015 -0.0013 0.0003 15 FE2 2py -0.0139 0.0132 -0.0190 0.0048 0.0065 -0.0061 0.0030 0.0064 0.0030 -0.0006 16 FE2 2py -0.1030 0.0988 -0.1441 0.0365 0.0497 -0.0465 0.0235 0.0494 0.0235 -0.0047 17 FE2 2py -0.0632 0.0702 0.0950 -0.0249 -0.0359 0.0247 -0.0421 -0.0526 -0.0096 0.0028 18 FE2 2py 0.6857 -2.1005 -0.4022 -0.1916 0.0804 0.1269 0.5228 -0.0576 0.0918 -0.0276 19 FE2 2py 1.0343 -0.7880 0.6637 0.1025 -0.3445 0.1335 -0.2699 0.0007 -0.3279 0.0495 20 FE2 3d2- 0.0421 0.0194 0.0252 0.1364 -0.4170 -0.2020 0.2512 0.0983 0.0258 -0.0126 21 FE2 3d2- 0.0135 -0.0154 -0.2030 -0.2571 1.0230 0.4582 -0.6068 -0.2546 -0.0444 0.0296 22 FE2 3d2- -1.1982 0.0135 0.1197 0.0706 -1.5102 -0.3493 0.2028 0.4930 0.5543 -0.1657 23 FE2 3d1- -0.0308 -0.0194 -0.1930 0.1309 -0.2547 0.0553 -0.3876 -0.1455 0.1296 -0.0286 24 FE2 3d1- -0.0357 0.0563 0.6331 -0.3486 0.5138 -0.0968 0.9434 0.3600 -0.3404 0.0752 25 FE2 3d1- 1.3004 -1.8761 -0.9729 0.2328 -0.6784 -0.2397 -0.2165 0.1427 0.6244 -0.1786 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0003 0.0013 0.0043 27 FE2 4f2- 0.0035 -0.0018 -0.0016 -0.0006 0.0018 -0.0012 0.0031 0.0020 0.0027 -0.0009 28 FE2 4f1- -0.0020 0.0024 0.0019 -0.0015 -0.0002 -0.0016 -0.0029 -0.0018 0.0016 -0.0007 29 H23 1s -0.0200 -0.0045 -0.1354 0.2557 0.0890 0.0624 -0.5818 1.1150 -0.6518 0.1092 30 H23 1s -1.0515 -0.4000 0.1590 -0.3363 0.3262 -0.4486 1.5951 -2.3611 1.5530 -0.2967 31 O1 2py -0.0220 -0.0052 -0.0832 0.1710 -0.0849 0.1023 0.0376 0.0073 -0.0479 -0.0411 32 O1 2py 0.0030 -0.0096 0.0824 -0.1794 0.0531 -0.0933 -0.0794 -0.0431 0.0083 0.0794 33 O1 2py 0.0946 -0.0197 -0.2043 0.1793 0.9481 -0.4521 -0.1159 -0.2894 0.1173 -0.2127 34 O1 3d2- -0.0111 -0.0064 -0.0131 0.0315 -0.0479 0.0406 0.0019 0.0028 0.0097 -0.0050 35 O1 3d1- -0.0029 0.0089 -0.0216 -0.0056 -0.0279 -0.0482 -0.0139 0.0010 0.0011 -0.0180 36 O23 1s -0.1104 -0.0561 -0.0189 0.0250 0.0060 0.0307 -0.2315 0.0956 -0.0993 0.0239 37 O23 1s 1.7669 0.7347 -0.2548 0.3461 0.1896 -0.0383 -0.0855 0.2761 -0.2144 0.0245 38 O23 2px -0.0077 -0.0058 0.1156 -0.2055 0.1023 -0.1346 -0.0157 0.0991 -0.1250 -0.0899 39 O23 2px -0.0169 0.0466 -0.0167 0.0651 -0.0683 0.0328 0.4018 -0.0567 0.2513 0.0985 40 O23 2px -1.7238 -0.6876 0.2071 -0.1647 -0.7875 0.2346 0.8472 -0.5459 0.4584 -0.4141 41 O23 2py -0.0667 -0.0432 0.0360 -0.0215 -0.0012 -0.0294 0.0571 0.1796 -0.1899 0.0784 42 O23 2py -0.0228 0.0370 0.1293 -0.2326 -0.0110 -0.1248 0.5282 -0.1783 0.2808 -0.1482 43 O23 2py -2.7834 -0.9989 -0.0315 0.0534 0.5606 -0.5106 1.2371 -1.5129 1.3006 -0.0837 44 O23 2pz -0.1083 0.2491 -0.0884 -0.0587 0.0410 0.1526 -0.1262 -0.1649 0.0501 -0.0211 45 O23 2pz -0.3121 0.8206 -0.0763 -0.0254 -0.0507 0.0163 -0.3058 -0.2414 0.2699 -0.0530 46 O23 2pz -0.4322 1.0602 -0.7969 -0.2725 -0.7285 -0.9678 -0.1327 0.3187 0.3250 -0.1401 47 O23 3d2- 0.0057 0.0038 -0.0335 0.0670 -0.0193 0.0430 -0.0977 0.1540 -0.0684 0.0162 48 O23 3d1- 0.0030 -0.0070 0.0244 0.0173 -0.0160 -0.0523 0.0691 0.0905 -0.0508 0.0301 49 O23 3d0 -0.0130 -0.0066 0.0078 -0.0204 0.0487 -0.0367 -0.0054 -0.0831 0.0540 -0.0085 50 O23 3d1+ 0.0047 -0.0142 0.0388 0.0164 0.0224 0.0247 0.0559 0.0490 -0.0438 -0.0182 51 O23 3d2+ -0.0159 -0.0080 0.0045 -0.0028 -0.0429 0.0210 0.0582 -0.0849 0.0519 -0.0035 52 N12 1s 0.0402 0.0854 0.0416 0.1382 0.0622 -0.0185 -0.0017 -0.0274 0.0223 -0.0054 53 N12 2px 0.0481 0.0298 -0.1432 -0.4526 -0.1946 -0.0788 -0.0962 0.2663 0.1079 0.2485 54 N12 2px 0.1138 -0.0205 0.1234 0.4861 0.2239 -0.3878 -0.0908 -0.2435 0.0763 -0.1709 55 N12 2py 0.0190 0.0668 -0.1721 -0.5444 -0.2894 0.0475 -0.0412 0.2369 -0.2499 -0.0870 56 N12 2py -0.4754 -0.1322 0.4372 1.1597 0.3614 -0.2335 -0.0215 -0.1571 0.1839 0.0426 57 N12 2pz 0.0924 0.1006 -0.2080 -0.5029 -0.1946 0.1945 0.0113 0.0843 -0.2570 0.0637 58 N12 2pz -0.3260 0.5785 0.4232 0.9772 0.3829 0.0304 0.0531 -0.1685 0.1347 -0.0135 59 N3 2py -0.0310 0.0153 0.0382 0.1173 0.0257 0.0843 0.0554 -0.0901 -0.1128 0.1611 60 N3 2py -0.3369 -0.0257 0.1145 0.1630 -0.0107 0.2234 0.0728 0.1172 -0.0320 -0.0519 61 N45 1s 0.0835 -0.0509 -0.1426 0.0294 0.0467 -0.0205 0.0284 0.0058 0.0173 -0.0022 62 N45 2px 0.0606 0.0224 0.4792 -0.1191 -0.0637 0.1775 -0.2579 0.3362 0.3627 -1.0740 63 N45 2px 0.0182 0.1719 -0.5027 0.0211 0.5491 0.0519 0.1162 -0.4366 -0.3371 0.8538 64 N45 2py 0.0614 -0.0443 0.5646 -0.1204 -0.2040 0.2166 -0.3284 0.0295 0.0653 0.4678 65 N45 2py -0.4862 -0.1226 -1.2371 0.1721 0.4027 -0.0108 0.0714 -0.1276 0.1691 -0.3863 66 N45 2pz -0.1465 0.0297 -0.5407 0.0402 0.2246 -0.0242 0.3274 0.5485 0.4420 -0.2034 67 N45 2pz -0.0797 0.5940 1.1158 -0.1651 -0.1124 0.1243 -0.1540 -0.3679 -0.6460 0.2314 68 N6 2py -0.0162 -0.0315 -0.1315 0.0416 -0.0468 -0.0490 0.0508 -0.3185 -0.6683 -0.4286 69 N6 2py -0.2477 -0.1857 -0.1792 0.0661 -0.2725 -0.0490 -0.0611 0.3482 0.6710 0.2869 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2591 1.2661 1.2848 1.2962 1.3110 1.3208 1.3348 1.4232 1.4611 2.2092 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 -0.0003 -0.0068 -0.0015 -0.0004 0.0059 0.0049 0.0383 0.0045 -0.0428 2 FE1 2py 0.0020 -0.0025 -0.0517 -0.0113 -0.0029 0.0451 0.0374 0.2943 0.0343 -0.3398 3 FE1 2py 0.0042 0.0036 0.0508 0.0232 0.0039 -0.0615 -0.0130 -0.2577 0.0210 0.4218 4 FE1 2py -0.0421 -0.0160 -0.0690 -0.0544 0.0115 0.2796 -0.1392 0.5499 -1.1454 -0.9967 5 FE1 2py 0.0216 0.0361 0.0054 -0.3281 -0.1169 -0.2407 -0.1919 0.0806 0.1489 -0.2899 6 FE1 3d2- -0.0988 -0.0054 -0.2524 -0.0491 -0.0202 -0.0515 0.0643 0.0153 -0.0397 -0.0246 7 FE1 3d2- 0.2027 0.0123 0.6224 0.1609 0.0614 0.0927 -0.1435 -0.2575 0.1948 0.1160 8 FE1 3d2- 0.1603 -0.0745 -0.9853 0.4202 0.2120 0.3941 0.3760 0.3496 0.3318 0.1776 9 FE1 3d1- -0.2362 -0.0135 -0.2137 -0.2074 -0.0818 0.1078 0.0782 0.0535 0.0256 -0.0518 10 FE1 3d1- 0.5028 0.0343 0.5012 0.5192 0.1944 -0.3603 -0.1569 -0.4542 0.0721 0.2449 11 FE1 3d1- -0.3507 0.0278 0.3641 -0.6234 -0.3261 -0.1253 0.1460 0.0099 0.6874 0.3074 12 FE1 4f3- -0.0002 0.0089 0.0002 -0.0008 0.0015 0.0006 0.0007 -0.0001 0.0004 -0.0005 13 FE1 4f2- 0.0006 -0.0004 0.0035 -0.0003 -0.0002 0.0047 -0.0013 -0.0117 0.0092 0.0107 14 FE1 4f1- 0.0006 0.0002 0.0002 0.0006 0.0003 -0.0042 -0.0026 -0.0126 -0.0026 0.0111 15 FE2 2py -0.0010 0.0001 -0.0078 0.0017 0.0009 0.0064 0.0087 0.0455 0.0063 0.1210 16 FE2 2py -0.0076 0.0005 -0.0603 0.0133 0.0068 0.0500 0.0680 0.3552 0.0497 0.9753 17 FE2 2py 0.0158 0.0014 0.0497 -0.0212 -0.0105 -0.0684 -0.0683 -0.3428 -0.1049 -1.2300 18 FE2 2py 0.0129 -0.0208 0.0976 0.1058 0.0473 0.2380 0.1036 0.4334 1.2830 1.2895 19 FE2 2py -0.3521 0.0056 -0.2202 0.0963 0.0292 -0.1322 0.1273 0.1822 -0.0992 0.3914 20 FE2 3d2- -0.0364 0.0027 -0.0285 -0.0431 -0.0284 -0.0452 0.0516 0.0104 0.0370 0.0572 21 FE2 3d2- 0.1300 -0.0058 0.0972 0.1012 0.0740 0.0933 -0.1978 -0.2035 -0.2419 -0.1439 22 FE2 3d2- -0.1415 -0.0238 0.0767 -0.6218 -0.3192 0.3613 0.3099 0.4260 -0.2351 -0.4950 23 FE2 3d1- -0.0072 0.0045 0.0509 -0.0026 -0.0035 -0.0646 -0.0257 -0.0433 -0.0052 -0.0155 24 FE2 3d1- -0.0123 -0.0165 -0.1520 0.0499 0.0300 0.2668 0.1259 0.3807 0.2235 0.0470 25 FE2 3d1- -0.1365 -0.0019 0.4412 -0.2924 -0.1602 0.1233 0.0622 -0.0342 0.6782 0.3635 26 FE2 4f3- -0.0007 0.0090 0.0001 0.0003 -0.0006 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0006 0.0004 -0.0022 0.0007 -0.0002 -0.0059 0.0032 0.0113 0.0142 0.0122 28 FE2 4f1- -0.0035 0.0001 0.0000 -0.0009 -0.0006 -0.0044 -0.0010 -0.0147 -0.0022 -0.0019 29 H23 1s -0.3700 -0.0005 -0.8003 -0.4929 -0.2179 0.0688 0.4105 0.4179 0.0695 -0.1805 30 H23 1s 0.5838 -0.0347 1.5551 1.0882 0.5589 0.5338 -0.9074 1.2677 0.1269 -0.3606 31 O1 2py 0.0180 -0.6284 0.0546 -0.0771 0.1067 0.7224 -0.0379 -0.1517 0.0023 -0.0056 32 O1 2py -0.0149 0.8558 -0.0397 0.0796 -0.1515 -1.1601 0.0600 0.1440 -0.0180 0.0155 33 O1 2py 0.0247 -0.5665 0.3953 0.2449 0.0187 0.2158 -0.4045 -0.5574 -0.0579 0.0048 34 O1 3d2- 0.0139 0.0151 0.0046 0.0222 -0.0052 -0.0740 -0.0016 -0.0056 -0.0070 -0.1146 35 O1 3d1- -0.0024 0.0027 0.0105 -0.0143 0.0056 0.0050 -0.0003 -0.0007 -0.0228 -0.3734 36 O23 1s 0.0395 0.0216 0.0678 0.0236 -0.0016 -0.2010 -0.0224 -0.1232 0.0087 0.2231 37 O23 1s -0.2715 0.0132 -0.2514 -0.1776 -0.0618 -0.0924 -0.0175 -0.3441 -0.0030 0.6043 38 O23 2px -0.1398 -0.9442 -0.1409 -0.1996 0.0330 -0.8487 0.0843 -0.4794 -0.0766 0.1327 39 O23 2px -0.0194 1.2233 -0.1244 0.1245 -0.0452 1.5423 -0.0049 1.2253 0.1894 -0.3361 40 O23 2px 0.2450 -0.9876 0.0885 0.2483 -0.1605 0.0470 0.0710 0.6569 0.0712 -0.1725 41 O23 2py -0.2408 0.5410 -0.2695 -0.2252 -0.1830 0.2546 0.0083 -1.1758 -0.1285 0.2169 42 O23 2py -0.0109 -0.7477 -0.1209 0.0462 0.1434 -0.0102 0.1795 2.4710 0.2973 -0.5454 43 O23 2py 0.3651 0.4853 0.9144 0.6531 0.4848 0.6830 -0.5372 -0.0527 -0.0289 -0.3131 44 O23 2pz -0.1855 -0.0048 -0.0375 0.1446 0.0393 -0.0207 0.2330 -0.1871 1.3843 0.0318 45 O23 2pz 0.0894 -0.0023 -0.2512 -0.4997 -0.1519 0.0685 -0.4226 0.3496 -2.7103 -0.5271 46 O23 2pz -0.5640 0.0384 0.9871 -0.2278 -0.2516 -0.0728 0.4747 -0.2179 0.7848 -1.1625 47 O23 3d2- -0.0159 -0.0086 -0.0771 -0.0308 -0.0038 -0.0084 0.0463 0.1089 0.0103 0.0451 48 O23 3d1- 0.0485 0.0001 0.0738 0.0442 0.0044 -0.0063 -0.0079 -0.0307 0.1722 -0.5291 49 O23 3d0 0.0463 -0.0025 0.1019 0.0614 0.0308 0.0279 -0.0590 -0.0948 -0.0115 0.3101 50 O23 3d1+ 0.0367 0.0044 0.0322 0.0273 0.0301 -0.0105 0.0026 -0.0173 0.1235 0.0602 51 O23 3d2+ 0.0239 -0.0123 0.0531 0.0292 0.0258 -0.0840 -0.0232 -0.0687 -0.0147 -0.1393 52 N12 1s -0.0100 0.0005 -0.0033 0.0162 0.0042 -0.0175 0.0093 -0.0205 -0.0123 0.0023 53 N12 2px 0.1384 -0.2040 -0.3591 0.9494 -0.5671 0.1249 -0.1127 -0.0501 -0.0512 -0.0195 54 N12 2px -0.0881 0.2287 0.6155 -0.7565 0.4004 -0.2983 -0.0025 -0.0496 -0.1771 0.0063 55 N12 2py 0.1505 0.1073 -0.0788 -0.2726 0.6362 0.0040 -0.7564 0.0669 0.1575 0.0117 56 N12 2py 0.0083 -0.1031 0.2902 0.4866 -0.4150 -0.0977 0.7105 -0.2575 -0.2139 0.0004 57 N12 2pz 0.1079 0.0225 0.7555 -0.3106 -0.3301 0.0594 0.7111 0.0301 -0.0669 0.0017 58 N12 2pz 0.1045 -0.0377 -0.5713 0.5726 0.4209 0.1450 -0.6394 -0.0685 -0.2803 -0.0827 59 N3 2py -0.0876 -0.0722 0.1697 -0.3085 -0.6585 -0.0526 -0.5593 0.0952 0.1419 0.0220 60 N3 2py 0.1030 0.0613 -0.3102 0.4001 0.5690 0.1714 0.5691 -0.1028 0.0304 -0.0045 61 N45 1s 0.0148 0.0015 0.0098 -0.0006 0.0000 -0.0174 -0.0089 -0.0203 0.0054 -0.0013 62 N45 2px 0.0886 0.0458 0.0833 -0.0277 -0.2866 0.0934 -0.0736 -0.0147 0.0327 0.0444 63 N45 2px 0.0462 0.0356 -0.0622 0.2340 0.3654 -0.2765 -0.0163 -0.1335 0.1423 0.1375 64 N45 2py -0.8284 -0.0298 0.3036 0.1924 0.2492 0.0682 -0.0708 0.0920 -0.0995 0.0586 65 N45 2py 0.8858 -0.0077 -0.2068 -0.2012 -0.2371 -0.1487 -0.0275 -0.2687 0.0939 -0.0744 66 N45 2pz -0.7136 0.0117 0.4232 0.1586 0.0681 -0.0620 -0.1644 -0.0283 -0.0429 -0.0612 67 N45 2pz 0.5027 0.0008 -0.6127 -0.0473 -0.0172 -0.1140 0.1788 0.1024 -0.2847 -0.0469 68 N6 2py -0.3357 0.0313 0.0186 0.3101 -0.0304 -0.0088 -0.0306 0.0627 -0.0722 -0.0064 69 N6 2py 0.2815 0.0004 0.0001 -0.4776 -0.0587 0.1366 0.0594 -0.0260 -0.0831 -0.1620 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2386 2.2463 2.2779 2.3183 2.4472 2.5670 2.6824 2.7204 3.0743 4.9595 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0016 -0.0078 0.0014 0.0813 0.0420 -0.0973 0.0330 -0.0690 -0.0216 0.0011 2 FE1 2py 0.0127 -0.0615 0.0109 0.6477 0.3370 -0.7846 0.2687 -0.5612 -0.1793 0.0102 3 FE1 2py -0.0123 0.0690 -0.0119 -0.7898 -0.4441 1.0229 -0.3009 0.6537 0.1470 -0.0148 4 FE1 2py -0.0713 0.0747 -0.0312 0.5796 0.9600 -1.1151 0.0362 0.2537 0.7265 -0.0054 5 FE1 2py -0.0187 0.0188 -0.0055 0.1848 0.2096 -0.2881 0.0794 0.0533 0.0979 0.0071 6 FE1 3d2- -0.0097 0.0108 0.0042 0.0956 -0.0015 0.0203 -0.0418 0.0758 0.0315 -0.0003 7 FE1 3d2- 0.0411 -0.0559 -0.0072 -0.2421 -0.0467 -0.0473 0.1320 -0.3485 -0.2156 0.0049 8 FE1 3d2- 0.0717 -0.1114 -0.0101 -0.3730 -0.0291 0.2887 -0.0109 0.1438 -0.2461 0.0017 9 FE1 3d1- 0.0207 -0.0377 -0.0033 -0.0131 0.0451 -0.0505 -0.0699 0.0796 0.1142 0.0013 10 FE1 3d1- -0.0296 0.0582 0.0136 0.0221 -0.1928 0.1083 0.2008 -0.4380 -0.5317 0.0072 11 FE1 3d1- 0.1015 -0.1759 0.0225 -0.0231 -0.4287 0.5666 -0.1541 -0.0640 -0.2338 -0.0070 12 FE1 4f3- -0.0045 -0.0027 0.0052 -0.0003 0.0002 0.0001 -0.0002 -0.0002 -0.0004 -0.0045 13 FE1 4f2- 0.0053 -0.0087 0.0000 -0.0134 -0.0070 0.0047 0.0107 -0.0314 -0.0535 0.0102 14 FE1 4f1- 0.0022 -0.0038 0.0007 0.0022 -0.0087 0.0019 0.0029 -0.0173 -0.0366 0.0119 15 FE2 2py 0.0035 -0.0030 0.0067 0.0256 -0.0749 -0.0461 -0.0316 -0.0061 -0.0124 0.0001 16 FE2 2py 0.0281 -0.0240 0.0539 0.2074 -0.6106 -0.3784 -0.2616 -0.0495 -0.1050 0.0013 17 FE2 2py -0.0328 0.0243 -0.0687 -0.2543 0.8120 0.4642 0.2606 0.0846 0.0660 -0.0019 18 FE2 2py -0.0274 0.1080 0.0619 -0.1506 -1.1511 0.2199 0.5963 0.0654 0.6520 -0.0105 19 FE2 2py -0.0133 0.0418 0.0160 -0.0570 -0.2785 0.0069 0.1324 0.0870 0.1112 0.0021 20 FE2 3d2- -0.0086 0.0143 0.0019 0.0235 0.0509 0.0490 0.0712 -0.0064 0.0218 0.0009 21 FE2 3d2- 0.0370 -0.0649 -0.0041 -0.0363 -0.1284 -0.2096 -0.3295 -0.0192 -0.1682 -0.0021 22 FE2 3d2- 0.0728 -0.1468 -0.0208 -0.0749 0.1060 0.1431 -0.0270 0.1017 -0.2401 -0.0129 23 FE2 3d1- -0.0177 0.0283 -0.0004 0.0335 0.0406 -0.0498 -0.1056 0.0338 -0.0938 0.0015 24 FE2 3d1- 0.0274 -0.0362 -0.0011 -0.1452 -0.0983 0.2740 0.4893 -0.0155 0.4538 -0.0093 25 FE2 3d1- -0.0682 0.1466 0.0220 -0.0904 -0.6645 -0.0198 0.1890 0.1053 0.2168 -0.0106 26 FE2 4f3- -0.0052 -0.0029 -0.0045 0.0004 -0.0003 -0.0005 0.0001 0.0001 0.0002 0.5463 27 FE2 4f2- -0.0058 0.0107 0.0003 -0.0006 0.0019 0.0173 0.0396 0.0015 0.0554 -0.4324 28 FE2 4f1- 0.0025 -0.0051 0.0002 0.0081 0.0057 -0.0141 -0.0214 -0.0064 -0.0400 -0.7172 29 H23 1s 0.0093 -0.0098 -0.0148 -0.1998 0.0493 0.0338 0.6451 1.0322 -0.6959 -0.0089 30 H23 1s 0.2172 -0.3958 -0.0340 -0.4506 0.1850 0.7621 -0.4804 -0.2790 -0.1901 -0.0504 31 O1 2py 0.0070 0.0119 -0.0022 -0.0403 -0.0327 -0.0648 0.0318 0.0094 0.0825 -0.0029 32 O1 2py 0.0165 -0.0407 0.0072 0.1060 0.0894 0.2086 -0.1191 -0.0525 -0.2865 0.0077 33 O1 2py -0.1500 0.0287 0.0065 0.0027 0.0336 0.1284 -0.1638 -0.1776 -0.0335 0.0044 34 O1 3d2- 0.7750 -0.1827 -0.0538 -0.3486 -0.1868 -0.3571 0.1412 0.0359 0.2714 -0.0027 35 O1 3d1- 0.0394 -0.0051 0.5943 0.2791 -0.6339 0.2008 0.0800 -0.0318 -0.0050 -0.0024 36 O23 1s -0.6479 1.1757 0.0213 0.4280 -0.1367 -0.7079 0.8496 0.5758 2.4859 -0.0020 37 O23 1s -0.9772 1.7786 0.0583 0.9717 -0.3847 -1.7784 1.5209 0.8240 4.4164 0.0071 38 O23 2px 0.0328 -0.0284 0.0116 0.1665 -0.0259 -0.1043 -0.1010 -0.1794 -0.1442 0.0271 39 O23 2px -0.0176 0.0483 -0.0262 -0.4053 0.0627 0.1648 0.4633 0.7247 0.5345 -0.0660 40 O23 2px -0.0442 -0.3406 -0.0044 -0.2471 0.0659 0.3541 -0.1700 -0.0317 -0.2657 -0.0014 41 O23 2py 0.0196 -0.0565 0.0191 0.2064 -0.1079 -0.3121 -0.1121 -0.2928 -0.0867 0.0081 42 O23 2py -0.0013 0.0065 -0.0470 -0.4919 0.2788 0.7035 0.5682 1.1531 0.3574 -0.0347 43 O23 2py 0.2384 -0.1994 -0.0388 -0.3945 0.2092 0.8719 -0.6351 -0.4156 -0.5396 -0.0386 44 O23 2pz 0.0058 -0.0080 0.0023 -0.0259 -0.0537 0.1057 0.2281 -0.1565 -0.0234 0.0148 45 O23 2pz -0.0171 0.0004 -0.0219 0.2355 0.4802 -0.5340 -0.8067 0.5357 0.0968 -0.0287 46 O23 2pz 0.0036 -0.0612 -0.0279 0.4438 0.5659 -0.3612 -0.0302 -0.1000 -0.0340 -0.0003 47 O23 3d2- -0.1775 -0.8792 0.0477 0.0895 0.1173 0.2987 -0.4059 -0.5630 0.9272 -0.0052 48 O23 3d1- -0.0283 -0.0605 -0.5686 0.4230 -0.2625 -0.2977 -0.9094 0.6283 0.0676 -0.0066 49 O23 3d0 0.2992 -0.5770 0.0446 0.7123 0.3012 0.2378 0.5429 0.8044 -0.0619 0.0040 50 O23 3d1+ 0.0509 0.0485 0.9768 -0.1731 0.6268 -0.4107 -0.6199 0.3984 0.0446 0.0058 51 O23 3d2+ -0.7519 -0.6709 0.0450 -0.5122 -0.2977 -0.5964 0.4017 0.3661 -0.2185 -0.0076 52 N12 1s 0.0006 -0.0010 0.0000 -0.0009 0.0004 -0.0015 0.0021 -0.0051 -0.0114 -0.0091 53 N12 2px -0.0101 -0.0075 0.0310 0.0096 0.0312 -0.0420 0.0195 -0.0356 -0.0287 -0.0004 54 N12 2px 0.0148 0.0418 -0.0499 0.1656 -0.0525 -0.0528 0.0077 -0.0472 0.0838 -0.0026 55 N12 2py 0.0150 -0.0139 -0.0171 0.0335 0.0253 -0.0607 0.0416 -0.0667 -0.0405 -0.0009 56 N12 2py -0.0320 0.0185 0.0305 -0.0900 -0.0447 0.0756 0.0190 -0.0742 -0.1122 0.0023 57 N12 2pz 0.0145 -0.0282 0.0012 0.0399 0.0341 -0.0468 0.0299 -0.0519 -0.0395 -0.0020 58 N12 2pz -0.0590 0.1098 -0.0117 -0.0814 0.1293 -0.2188 0.0575 0.0194 0.1346 0.0047 59 N3 2py -0.0021 -0.0102 0.0202 0.0051 -0.0142 0.0061 0.0042 -0.0024 0.0048 -0.0003 60 N3 2py 0.0268 0.0027 -0.0435 -0.1813 0.0237 0.0836 0.0019 0.0033 -0.1296 0.0026 61 N45 1s 0.0011 -0.0021 0.0002 0.0020 -0.0016 -0.0026 -0.0040 0.0000 -0.0104 -0.0058 62 N45 2px -0.0106 -0.0113 -0.0245 0.0040 -0.0539 -0.0172 -0.0255 0.0026 -0.0235 0.0049 63 N45 2px 0.0181 0.0569 0.0564 0.0741 0.0528 -0.0760 0.0003 -0.0398 0.0778 -0.0093 64 N45 2py 0.0180 -0.0128 0.0207 0.0339 -0.0581 -0.0525 -0.0475 0.0039 -0.0294 -0.0013 65 N45 2py -0.0346 0.0092 -0.0350 -0.0518 0.0272 -0.0056 -0.1115 0.0071 -0.1049 0.0054 66 N45 2pz -0.0155 0.0270 -0.0048 -0.0339 0.0494 0.0326 0.0389 -0.0044 0.0323 0.0030 67 N45 2pz 0.0457 -0.0905 -0.0037 0.0650 0.2578 0.0333 -0.0709 -0.0230 -0.1226 -0.0011 68 N6 2py -0.0052 -0.0099 -0.0155 0.0143 0.0156 -0.0107 -0.0014 -0.0002 0.0057 0.0001 69 N6 2py 0.0322 -0.0081 0.0199 -0.0906 -0.0273 0.0619 -0.0569 0.0376 -0.1204 -0.0061 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9654 5.0215 5.2141 5.2265 5.2858 5.5801 5.6604 40.1166 40.4597 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 -0.0001 0.0014 0.0010 0.0031 0.0506 1.2425 2 FE1 2py 0.0071 0.0291 -0.0001 0.0001 0.0135 0.0089 0.0303 0.0302 0.7950 3 FE1 2py -0.0104 -0.0438 0.0001 -0.0068 -0.0060 -0.0211 -0.0436 -0.0096 -0.4203 4 FE1 2py -0.0009 0.0512 0.0007 -0.0075 -0.2719 0.3072 0.0454 -0.1212 0.2397 5 FE1 2py 0.0098 -0.0069 -0.0038 0.0004 -0.0084 0.1644 -0.1556 -0.0354 0.0620 6 FE1 3d2- -0.0003 -0.0015 0.0000 0.0016 -0.0137 0.0053 0.0064 -0.0004 -0.0011 7 FE1 3d2- 0.0035 0.0202 -0.0008 -0.0024 0.0787 -0.0254 -0.0592 0.0069 0.0091 8 FE1 3d2- -0.0034 -0.0317 0.0046 -0.0121 0.0251 0.0737 0.3442 0.0209 -0.0594 9 FE1 3d1- 0.0010 -0.0030 0.0000 -0.0028 -0.0236 0.0042 0.0095 -0.0033 -0.0011 10 FE1 3d1- 0.0040 0.0365 -0.0003 0.0126 0.1298 -0.0200 -0.0867 0.0247 0.0128 11 FE1 3d1- -0.0023 -0.0330 -0.0019 0.0071 0.0995 -0.3179 0.4259 0.0550 -0.0918 12 FE1 4f3- 0.0072 0.0004 1.0000 0.0051 0.0026 0.0008 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0066 0.0735 -0.0006 0.5064 -0.8575 0.0208 -0.0280 -0.0014 -0.0003 14 FE1 4f1- 0.0077 0.0783 0.0056 -0.8616 -0.5001 0.0276 -0.0022 -0.0017 -0.0002 15 FE2 2py 0.0002 0.0006 0.0000 0.0012 0.0027 0.0021 0.0022 1.2425 -0.0516 16 FE2 2py 0.0016 0.0061 0.0002 0.0111 0.0262 0.0208 0.0215 0.7957 -0.0352 17 FE2 2py -0.0017 0.0066 -0.0004 -0.0158 -0.0377 -0.0262 -0.0383 -0.4205 0.0249 18 FE2 2py -0.0066 -0.2859 0.0026 -0.0198 -0.0062 -0.1122 0.2783 0.2324 -0.1379 19 FE2 2py -0.0026 -0.0120 0.0038 0.0106 -0.0135 -0.2114 0.0678 0.0596 -0.0402 20 FE2 3d2- 0.0007 -0.0124 -0.0001 -0.0011 -0.0037 0.0035 0.0074 -0.0010 -0.0003 21 FE2 3d2- -0.0021 0.0726 0.0002 0.0094 0.0318 -0.0420 -0.0497 0.0088 0.0059 22 FE2 3d2- -0.0035 0.0319 -0.0039 0.0008 -0.0182 0.2621 0.2341 -0.0571 0.0237 23 FE2 3d1- 0.0010 0.0224 -0.0001 -0.0002 0.0071 -0.0068 -0.0077 0.0013 0.0032 24 FE2 3d1- -0.0062 -0.1217 0.0008 -0.0135 -0.0566 0.0696 0.0564 -0.0136 -0.0233 25 FE2 3d1- -0.0041 -0.1129 -0.0018 -0.0046 0.0062 -0.5299 0.0711 0.0890 -0.0625 26 FE2 4f3- -0.8376 -0.0023 0.0086 0.0001 -0.0001 0.0027 0.0008 0.0000 0.0000 27 FE2 4f2- -0.2843 0.8499 -0.0005 0.0231 0.0780 0.0243 0.0007 0.0003 0.0013 28 FE2 4f1- -0.4664 -0.5118 0.0006 -0.0209 -0.0678 -0.0087 0.0111 -0.0003 -0.0017 29 H23 1s -0.0054 -0.0117 0.0003 -0.0097 -0.0128 0.0435 0.0716 -0.0260 -0.0243 30 H23 1s -0.0353 -0.0714 -0.0006 -0.0664 -0.0920 0.0179 0.0293 -0.0572 -0.0527 31 O1 2py -0.0137 0.0005 0.0101 -0.0095 0.0008 0.0074 0.0133 0.0002 0.0001 32 O1 2py 0.0278 0.0198 -0.0202 0.0221 0.0227 -0.0205 -0.0364 -0.0049 -0.0042 33 O1 2py -0.0139 0.0376 0.0132 -0.0027 0.0428 -0.0937 -0.1578 -0.0223 -0.0194 34 O1 3d2- -0.0063 -0.0128 0.0043 -0.0063 -0.0144 0.0018 0.0026 0.0027 0.0024 35 O1 3d1- -0.0057 -0.0042 -0.0038 0.0045 0.0029 0.0048 -0.0033 0.0040 -0.0042 36 O23 1s 0.0006 -0.2762 0.0021 -0.0150 -0.3192 -0.0654 -0.1201 -0.0017 -0.0026 37 O23 1s 0.0091 -0.4949 0.0040 -0.0149 -0.5813 -0.2128 -0.3820 0.0722 0.0671 38 O23 2px -0.0032 0.0389 0.0169 0.0222 0.0453 -0.0174 -0.0287 0.0152 0.0144 39 O23 2px -0.0020 -0.1638 -0.0323 -0.0631 -0.1948 0.0747 0.1215 -0.0455 -0.0432 40 O23 2px -0.0293 -0.0184 0.0230 -0.0187 -0.0183 0.1823 0.3162 -0.0207 -0.0203 41 O23 2py 0.0171 0.0688 -0.0103 0.0192 0.0800 -0.0155 -0.0231 0.0267 0.0251 42 O23 2py -0.0453 -0.2455 0.0210 -0.0647 -0.2920 0.0886 0.1378 -0.0885 -0.0834 43 O23 2py -0.0128 0.0484 -0.0143 -0.0370 0.0531 0.1305 0.2308 -0.0806 -0.0738 44 O23 2pz 0.0101 -0.0518 -0.0004 -0.0204 0.0404 -0.0193 0.0108 -0.0013 0.0019 45 O23 2pz -0.0204 0.2086 0.0013 0.0463 -0.1689 0.1090 -0.0594 -0.0467 0.0469 46 O23 2pz 0.0149 0.0129 -0.0126 -0.0127 0.0025 0.1127 -0.0563 -0.1532 0.1635 47 O23 3d2- 0.0015 -0.0459 -0.0038 -0.0062 -0.0541 0.0095 0.0144 -0.0055 -0.0057 48 O23 3d1- 0.0003 0.0696 0.0035 0.0081 -0.0575 0.0032 -0.0014 0.0052 -0.0071 49 O23 3d0 0.0029 -0.0257 0.0002 0.0048 -0.0275 0.0152 0.0245 -0.0044 -0.0044 50 O23 3d1+ -0.0038 0.0452 -0.0061 -0.0007 -0.0365 -0.0036 0.0031 -0.0016 0.0008 51 O23 3d2+ 0.0034 0.0116 -0.0071 -0.0038 0.0146 -0.0034 -0.0052 0.0063 0.0061 52 N12 1s -0.0062 -0.0163 -0.0066 -0.0127 0.0446 0.3706 -1.4555 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0022 0.0076 0.0233 -0.0714 -0.0008 0.0056 54 N12 2px 0.0005 0.0116 -0.0175 0.0002 -0.0210 -0.0577 -0.0032 0.0038 0.0171 55 N12 2py -0.0007 -0.0009 -0.0031 0.0003 0.0167 0.0298 -0.1103 0.0013 0.0092 56 N12 2py 0.0009 0.0225 0.0096 -0.0008 -0.0004 0.0168 -0.0394 -0.0079 -0.0050 57 N12 2pz -0.0009 0.0015 -0.0007 -0.0041 0.0116 0.0341 -0.0874 0.0009 0.0077 58 N12 2pz 0.0003 0.0154 0.0039 0.0063 -0.0568 0.0430 -0.0624 -0.0190 0.0285 59 N3 2py 0.0000 -0.0019 0.0028 -0.0019 0.0020 -0.0054 0.0067 0.0013 -0.0003 60 N3 2py 0.0011 0.0017 -0.0090 -0.0001 0.0171 0.0587 -0.0171 -0.0073 -0.0172 61 N45 1s -0.0090 0.0362 -0.0002 -0.0208 -0.0288 -1.4530 -0.3799 -0.0061 -0.0038 62 N45 2px -0.0030 0.0062 -0.0001 -0.0007 0.0017 -0.0742 -0.0141 0.0056 -0.0012 63 N45 2px 0.0136 -0.0211 0.0000 -0.0020 0.0061 0.0259 -0.0541 0.0171 0.0030 64 N45 2py 0.0027 0.0164 0.0000 -0.0011 0.0005 -0.1093 -0.0267 0.0093 0.0005 65 N45 2py -0.0084 -0.0087 0.0006 0.0015 0.0194 -0.0536 -0.0074 -0.0061 -0.0071 66 N45 2pz 0.0025 -0.0100 -0.0003 0.0021 -0.0016 0.0934 0.0129 -0.0077 -0.0003 67 N45 2pz -0.0051 0.0598 0.0021 0.0013 -0.0049 0.0767 -0.0082 -0.0275 0.0212 68 N6 2py -0.0036 0.0025 0.0000 0.0000 -0.0012 0.0087 -0.0013 -0.0002 0.0013 69 N6 2py 0.0089 0.0150 -0.0016 0.0026 0.0044 -0.0463 0.0436 -0.0179 -0.0061 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1114 2.3356 0.4604 0.9257 1.8376 3.6696 0.0627 0.0314 0.0629 0.0314 2px 2.0938 2.1975 0.0000 0.0000 1.5425 3.6392 0.6072 0.3513 0.5728 1.1777 2pz 2.2652 2.4465 0.0000 0.0000 1.6517 3.2870 1.2656 1.5762 1.1656 0.5908 3d0 1.9629 1.0466 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1129 1.2530 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0396 1.1142 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0957 2.1815 0.0000 0.0000 1.9162 3.2583 1.8343 -0.0152 1.7514 -0.0176 3d2- 1.0285 1.1066 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1232 1.2271 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8337 14.9091 0.4604 0.9257 6.9549 13.8677 3.7699 1.9437 3.5526 1.7823 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17346729 0.00000000 -2.29289451 Total nuclear -0.00113384 0.00000000 0.39684246 Total 0.17233345 0.00000000 -1.89605205 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.40533576 0.00000000 1.03129461 -214.51008162 0.00000000 -454.00217374 Total nuclear 184.04612900 0.00000000 -0.00001525 184.03777158 0.00000000 456.80318970 Total -30.35920677 0.00000000 1.03127936 -30.47231004 0.00000000 2.80101596 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.85079192 0.00000000 1.54694192 119.69367313 0.00000000 -239.54446505 Total nuclear -136.37435164 0.00000000 -0.00002287 -136.38688776 0.00000000 272.76123941 Total -16.52355973 0.00000000 1.54691904 -16.69321463 0.00000000 33.21677436 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33270303 0.00023939 0.00104791 0.00104695 0.00156467 0.11750316 0.00128301 0.00144087 0.39653312 0.01664457 -0.00386428 0.00031365 0.01492560 -0.01556635 0.46704722 -0.02138766 -0.02194231 0.00379697 -0.00414758 0.00013002 0.46459146 symmetry species 2 -0.27933300 0.05025913 0.37872403 -0.04010625 -0.24086660 -0.24123175 0.19003574 -0.04172986 -0.07422497 0.40770942 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 0.0011 -0.0019 0.0013 -0.0019 0.0000 0.0000 0.0001 0.0000 2px 0.0000 0.0002 0.0000 0.0000 0.0021 0.0037 -0.0017 0.0005 0.0015 0.0001 2pz -0.0007 -0.0008 0.0000 0.0000 -0.0077 0.0191 -0.0010 -0.0020 0.0029 0.0019 3d0 -0.0006 0.4501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.2979 0.3392 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0621 0.1750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0003 0.0002 0.0000 0.0000 -0.0010 0.0004 0.0006 0.0002 0.0048 0.0002 3d2- -0.1659 0.2990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- -0.1281 0.2443 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.5305 1.5072 0.0011 -0.0019 -0.0053 0.0213 -0.0022 -0.0013 0.0093 0.0023 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1117 2.3354 0.4560 0.9229 1.8329 3.6669 0.0627 0.0314 0.0624 0.0305 2px 2.0929 2.1975 0.0000 0.0000 1.5297 3.6423 0.6069 0.3513 0.5665 1.1426 2pz 2.2644 2.4453 0.0000 0.0000 1.6140 3.2712 1.2656 1.5762 1.1559 0.5751 3d0 1.9645 1.6674 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.7991 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0416 1.1042 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0956 2.1814 0.0000 0.0000 1.9169 3.2513 1.8343 -0.0152 1.7392 -0.0177 3d2- 1.0286 1.1409 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1232 1.1991 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8369 15.0709 0.4560 0.9229 6.9004 13.8453 3.7695 1.9437 3.5239 1.7306 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18109245 0.00000000 -2.33793734 Total nuclear -0.00113384 0.00000000 0.39684246 Total 0.17995861 0.00000000 -1.94109488 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.93512289 0.00000000 1.76523202 -213.93871406 0.00000000 -452.95207372 Total nuclear 184.04612900 0.00000000 -0.00001525 184.03777158 0.00000000 456.80318970 Total -28.88899389 0.00000000 1.76521677 -29.90094248 0.00000000 3.85111598 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.51027100 0.00000000 2.64784803 119.00488424 0.00000000 -239.51515524 Total nuclear -136.37435164 0.00000000 -0.00002287 -136.38688776 0.00000000 272.76123941 Total -15.86408065 0.00000000 2.64782516 -17.38200352 0.00000000 33.24608417 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50010623 -0.00110660 0.00072981 -0.00091126 0.00088532 0.03246411 -0.00093106 0.00064057 -0.41156280 0.13684267 0.00209121 -0.00018483 -0.00676912 0.00913076 -0.03112501 0.00979249 0.03195719 -0.00756144 -0.00175438 -0.00250730 -0.03588988 symmetry species 2 0.44600395 -0.05051015 -0.21398941 0.04042759 0.24128749 0.40760406 -0.19032072 0.04097918 0.07459570 -0.24274654 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0016 0.0013 0.0015 0.0011 0.0001 0.0001 -0.0001 0.0001 2px 0.0003 0.0004 0.0000 0.0000 0.0023 -0.0016 0.0023 -0.0007 -0.0007 0.0034 2pz 0.0002 0.0002 0.0000 0.0000 0.0080 -0.0015 0.0040 0.0069 -0.0026 0.0016 3d0 0.0024 -0.1072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4806 -0.0945 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4919 -0.2041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0003 0.0003 0.0000 0.0000 -0.0015 -0.0005 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4837 -0.2662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.4636 -0.2783 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9224 -0.9494 0.0016 0.0013 0.0104 -0.0023 0.0127 0.0061 -0.0078 0.0051 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.42 0.00 - Input processing : 0.87 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.54 0.00 2) Wave function optimization : 10721.50 0.97 - transformation section : 7954.06 0.72 . AO=>MO integral transformation : 3163.53 0.29 . Fock-matrix generation : 2953.23 0.27 - CI optimization : 2644.32 0.24 . construct Hdiag : 2.40 0.00 . construct Hsel : 38.02 0.00 . Davidson diagonalization : 2441.91 0.22 .. sigma vector generation : 1901.71 0.17 .. HCSCE : 1.16 0.00 .. page_in/page_out : 248.01 0.02 . density matrix generation : 159.72 0.01 - orbital optimization : 122.65 0.01 3) Output section : 340.79 0.03 - Create/update the file RELAX : 332.89 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 7.89 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 11063.71 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 23.00 9048.70 26.00 10228.97 15 JOBIPH 1336.76 128.00 12053.08 384.00 12909.87 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 910.41 385.00 8987.34 102.00 2381.06 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 98333.0025173008.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 98915.0025206181.66 533.00 25814.62 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Wed Jan 8 19:41:56 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Wed Jan 8 19:41:56 CET 2003 Input File: yannick.temp_interpret.6163 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 19:41:56 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 19:00:20 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.01890 4 H23 -2.45003 -4.24357 0.01890 5 O1 2.97462 0.00000 0.01890 6 O23 -1.48740 -2.57607 0.01890 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.01890 12 O23 -1.48740 2.57607 0.01890 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.663170 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8553 -4.5340 -3.2861 -3.2813 -2.9751 -2.9745 -1.5545 -1.5304 -0.9773 -0.8944 1 FE1 1s 0.0004 0.4306 -0.0006 0.0000 0.0004 -0.0008 0.0188 -0.0007 -0.0305 -0.0294 2 FE1 1s 0.0008 0.7578 -0.0005 0.0000 0.0012 -0.0026 0.0394 -0.0015 -0.0644 -0.0645 3 FE1 1s 0.0006 0.5167 -0.0028 0.0001 -0.0007 0.0023 0.0280 -0.0007 -0.0529 -0.0439 4 FE1 1s 0.0020 0.0258 0.0084 -0.0020 0.0025 -0.0068 -0.0646 0.0000 0.0634 -0.0054 5 FE1 1s -0.0080 -0.0162 0.0345 0.0022 -0.0023 0.0051 0.0137 0.0163 -0.0774 0.0907 6 FE1 1s -0.0001 -0.0001 0.0041 0.0000 0.0003 -0.0015 0.0039 0.0007 0.0067 -0.0592 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1025 -0.0422 -0.0001 -0.0046 0.0000 -0.0028 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6781 -0.2789 -0.0010 -0.0323 -0.0003 -0.0196 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3673 -0.1504 -0.0003 -0.0115 -0.0007 -0.0101 10 FE1 2px -0.0026 0.0002 -0.0005 -0.0038 -0.0057 -0.0024 0.0008 0.0218 0.0005 0.0164 11 FE1 2px 0.0008 0.0002 0.0002 -0.0006 0.0000 -0.0002 0.0012 -0.0076 -0.0010 0.0045 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0417 -0.1017 -0.0051 0.0002 0.0073 0.0025 13 FE1 2pz -0.0001 -0.0011 -0.0048 0.0000 0.2763 -0.6734 -0.0356 0.0011 0.0513 0.0179 14 FE1 2pz -0.0001 0.0001 -0.0028 0.0000 0.1530 -0.3712 -0.0148 0.0007 0.0220 -0.0029 15 FE1 2pz 0.0000 -0.0050 -0.0132 0.0011 0.0008 -0.0016 0.0149 -0.0006 -0.0086 0.1209 16 FE1 2pz 0.0012 0.0034 -0.0104 -0.0003 -0.0004 0.0022 -0.0074 -0.0036 0.0195 0.0758 17 FE1 3d0 -0.0011 -0.0061 0.0001 -0.0001 -0.0011 0.0018 -0.0079 0.0037 0.1355 0.0073 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0002 -0.0022 0.0015 0.0553 -0.0066 19 FE1 3d0 0.0016 0.0026 -0.0010 -0.0007 0.0030 -0.0069 0.0008 -0.0033 0.0188 -0.1454 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 -0.0134 -0.0083 -0.0164 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 0.0000 -0.0001 -0.0109 -0.0032 -0.0075 22 FE1 3d1+ 0.0038 0.0000 -0.0002 0.0009 0.0000 -0.0002 -0.0007 -0.0053 0.0010 -0.0113 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 0.0001 0.0100 0.0007 0.0066 24 FE1 3d2+ -0.0008 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0006 0.0078 -0.0003 0.0031 25 FE1 3d2+ 0.0033 -0.0001 -0.0007 -0.0023 -0.0007 0.0001 -0.0007 -0.0023 -0.0005 -0.0135 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0015 -0.0022 -0.0004 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0041 0.0024 0.0001 0.0006 -0.0001 0.0005 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0000 -0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0002 0.0006 30 FE2 1s 0.4360 -0.0006 0.0018 0.0000 0.0002 -0.0006 0.0216 -0.0005 -0.0506 0.0474 31 FE2 1s 0.7788 -0.0011 0.0029 0.0001 0.0001 -0.0002 0.0469 -0.0010 -0.1110 0.0994 32 FE2 1s 0.5028 -0.0003 0.0045 -0.0003 0.0018 -0.0039 0.0332 -0.0007 -0.0891 0.1026 33 FE2 1s 0.0093 -0.0016 -0.0090 0.0008 -0.0050 0.0111 -0.1055 0.0026 0.1981 -0.0880 34 FE2 1s 0.0032 0.0084 -0.0370 -0.0012 0.0024 -0.0047 0.0049 -0.0165 0.0115 -0.0688 35 FE2 1s 0.0009 0.0006 -0.0038 -0.0002 0.0000 0.0007 -0.0016 -0.0009 0.0074 0.0352 36 FE2 2px -0.0001 0.0000 -0.0009 -0.1127 0.0001 0.0000 -0.0002 -0.0044 0.0001 -0.0031 37 FE2 2px -0.0004 0.0000 -0.0060 -0.7494 0.0008 0.0003 -0.0012 -0.0310 0.0006 -0.0226 38 FE2 2px 0.0005 0.0000 -0.0031 -0.3820 0.0005 0.0002 -0.0001 -0.0091 -0.0004 -0.0097 39 FE2 2px 0.0020 -0.0001 0.0010 0.0027 -0.0001 -0.0002 0.0002 0.0254 0.0004 0.0255 40 FE2 2px -0.0053 0.0001 -0.0011 0.0011 -0.0002 -0.0001 -0.0009 0.0143 0.0039 0.0315 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0009 0.0005 -0.0011 0.0050 -0.0002 -0.0071 -0.0073 42 FE2 2pz -0.0022 0.0003 0.7474 -0.0060 0.0032 -0.0076 0.0355 -0.0011 -0.0507 -0.0523 43 FE2 2pz -0.0022 0.0000 0.3847 -0.0030 0.0016 -0.0038 0.0107 -0.0002 -0.0077 -0.0505 44 FE2 2pz 0.0001 -0.0027 -0.0153 0.0008 -0.0041 0.0093 -0.0411 0.0000 0.0246 0.2559 45 FE2 2pz 0.0006 0.0021 -0.0109 -0.0004 0.0007 -0.0015 -0.0004 -0.0029 -0.0268 0.1415 46 FE2 3d0 0.0016 0.0007 -0.0004 0.0000 0.0001 -0.0001 -0.0017 0.0006 0.0278 0.0208 47 FE2 3d0 0.0017 -0.0002 -0.0025 -0.0001 -0.0018 0.0042 -0.0032 -0.0001 0.0193 0.0118 48 FE2 3d0 -0.0075 -0.0018 -0.0031 0.0041 -0.0015 0.0031 0.0030 0.0046 -0.0205 0.1447 49 FE2 3d1+ 0.0077 -0.0001 0.0009 0.0029 0.0000 0.0000 0.0025 0.0076 -0.0040 0.0163 50 FE2 3d1+ 0.0046 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0018 0.0065 -0.0026 0.0016 51 FE2 3d1+ 0.0066 -0.0002 0.0004 0.0029 0.0004 0.0002 -0.0002 -0.0142 -0.0025 -0.0162 52 FE2 3d2+ 0.0073 -0.0001 0.0008 0.0012 0.0003 0.0001 0.0020 0.0039 -0.0045 -0.0004 53 FE2 3d2+ 0.0042 -0.0001 0.0004 0.0006 0.0000 0.0000 0.0015 0.0029 -0.0027 -0.0029 54 FE2 3d2+ 0.0017 0.0001 0.0004 0.0013 -0.0006 -0.0003 0.0011 0.0008 0.0019 -0.0126 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 0.0000 0.0001 0.0007 -0.0001 -0.0002 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0028 0.0000 0.0000 0.0001 0.0007 0.0000 0.0005 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0010 0.0002 0.0001 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0006 0.0000 59 H1 1s -0.0018 0.0001 -0.0003 -0.0001 -0.0001 0.0002 -0.0595 0.1025 -0.1164 -0.0933 60 H1 1s -0.0028 -0.0008 0.0009 0.0011 0.0004 0.0001 -0.0001 0.0163 -0.0430 -0.0400 61 H23 1s 0.0023 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1258 -0.0955 -0.2415 0.0105 62 H23 1s 0.0027 -0.0018 0.0023 -0.0010 0.0000 -0.0006 -0.0027 -0.0156 -0.0913 -0.0341 63 O1 1s -0.0025 -0.0006 -0.0018 0.0021 0.0041 -0.0013 0.2379 -0.3650 -0.0029 -0.0353 64 O1 1s 0.0014 -0.0007 0.0038 -0.0039 -0.0042 0.0003 -0.2775 0.4367 0.0081 0.0641 65 O1 2px -0.0057 -0.0004 -0.0027 0.0020 0.0035 -0.0012 -0.0123 0.0463 -0.2507 -0.2047 66 O1 2px -0.0046 0.0006 -0.0033 0.0002 0.0023 -0.0017 -0.0046 0.0187 -0.2013 -0.1651 67 O1 2px 0.0014 0.0018 -0.0003 -0.0007 0.0001 0.0009 -0.0201 0.0121 -0.0139 -0.0313 68 O1 2pz -0.0111 0.0006 -0.0028 0.0013 -0.0036 0.0005 -0.0001 0.0236 -0.0152 0.1464 69 O1 2pz -0.0078 -0.0003 -0.0026 0.0019 -0.0033 0.0003 -0.0006 0.0161 -0.0083 0.1177 70 O1 2pz -0.0020 0.0018 -0.0038 0.0011 0.0020 -0.0032 -0.0002 0.0107 0.0341 -0.1354 71 O1 3d0 0.0002 0.0001 -0.0003 -0.0004 -0.0003 -0.0004 0.0028 -0.0049 0.0053 0.0037 72 O1 3d1+ 0.0003 -0.0003 0.0009 -0.0012 0.0015 -0.0004 -0.0005 0.0008 0.0023 -0.0007 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0008 0.0006 -0.0096 0.0149 -0.0065 -0.0052 74 O23 1s 0.0012 -0.0012 -0.0030 -0.0019 -0.0007 -0.0065 0.5122 0.3398 -0.0072 -0.0171 75 O23 1s -0.0002 -0.0011 0.0069 0.0043 0.0027 0.0048 -0.5997 -0.4071 0.0219 0.0049 76 O23 2px -0.0016 0.0005 0.0017 0.0004 -0.0004 0.0025 0.0107 0.0260 0.2593 0.0480 77 O23 2px -0.0002 -0.0005 0.0026 -0.0017 -0.0016 0.0016 0.0019 0.0083 0.2078 0.0218 78 O23 2px 0.0064 -0.0020 0.0008 -0.0027 0.0013 -0.0003 0.0172 -0.0021 0.0155 -0.0519 79 O23 2py -0.0041 0.0010 0.0030 0.0021 0.0010 0.0052 0.0188 0.0343 0.4480 -0.0389 80 O23 2py -0.0017 -0.0007 0.0040 0.0006 0.0013 0.0040 0.0042 0.0142 0.3608 -0.0476 81 O23 2py -0.0018 -0.0035 0.0017 -0.0003 0.0007 -0.0013 0.0349 0.0137 0.0217 -0.0164 82 O23 2pz 0.0074 0.0007 -0.0018 -0.0013 0.0013 0.0046 0.0082 -0.0175 -0.0503 0.2263 83 O23 2pz 0.0057 -0.0008 -0.0026 -0.0027 0.0016 0.0039 0.0070 -0.0102 -0.0322 0.1897 84 O23 2pz 0.0122 0.0032 -0.0087 -0.0042 0.0020 -0.0064 0.0009 -0.0252 0.0622 -0.3487 85 O23 3d2- 0.0005 0.0003 0.0011 -0.0001 -0.0005 0.0013 -0.0178 -0.0118 -0.0113 0.0019 86 O23 3d1- -0.0007 0.0005 -0.0015 -0.0013 0.0007 0.0020 0.0011 0.0008 -0.0038 0.0048 87 O23 3d0 0.0000 0.0002 -0.0006 0.0004 0.0006 -0.0004 0.0058 0.0044 0.0110 -0.0030 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0001 -0.0003 0.0009 0.0004 0.0002 -0.0023 0.0026 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0007 -0.0011 0.0103 0.0075 0.0069 -0.0002 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0005 -0.0019 -0.0016 -0.0005 0.0062 0.0185 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 0.0002 0.0014 0.0025 0.0012 -0.0142 -0.0461 92 N12 2px -0.0011 -0.0005 -0.0008 0.0004 0.0016 0.0015 0.0024 -0.0048 -0.0074 -0.0616 93 N12 2py -0.0006 0.0002 -0.0001 -0.0001 0.0005 0.0026 0.0044 0.0007 -0.0246 -0.0810 94 N12 2py 0.0009 -0.0005 -0.0019 -0.0009 0.0006 0.0013 0.0034 0.0010 -0.0106 -0.1023 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0005 0.0020 0.0039 0.0006 -0.0182 -0.0675 96 N12 2pz -0.0012 -0.0012 0.0007 -0.0003 -0.0005 0.0044 0.0019 0.0025 -0.0206 -0.0611 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0001 -0.0009 0.0003 0.0024 0.0078 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0004 -0.0017 0.0006 0.0073 0.0220 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0008 0.0013 -0.0005 0.0001 -0.0025 0.0270 100 N3 2pz 0.0005 0.0001 0.0001 0.0001 -0.0016 0.0003 0.0030 -0.0009 -0.0109 -0.0409 101 N3 2pz 0.0012 -0.0015 0.0004 0.0003 -0.0038 0.0013 0.0034 -0.0018 -0.0132 -0.0432 102 N45 1s -0.0002 0.0000 -0.0021 -0.0013 -0.0001 0.0002 -0.0027 0.0043 0.0234 -0.0708 103 N45 2px 0.0046 -0.0001 0.0016 0.0010 0.0001 0.0000 0.0048 -0.0109 -0.0551 0.1744 104 N45 2px 0.0044 -0.0003 0.0033 0.0026 0.0006 0.0007 0.0049 -0.0252 -0.0476 0.1393 105 N45 2py 0.0078 -0.0001 0.0028 0.0020 0.0002 0.0000 0.0082 -0.0201 -0.0952 0.2998 106 N45 2py 0.0033 -0.0003 0.0043 0.0030 -0.0005 0.0005 0.0083 -0.0144 -0.0729 0.2502 107 N45 2pz -0.0063 0.0001 -0.0022 -0.0017 -0.0002 0.0000 -0.0074 0.0165 0.0781 -0.2416 108 N45 2pz -0.0087 0.0003 -0.0034 0.0000 -0.0002 -0.0003 0.0036 0.0192 0.0741 -0.2732 109 N6 1s 0.0026 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0045 0.0101 -0.0480 110 N6 2px 0.0090 -0.0002 0.0000 0.0025 0.0002 0.0002 -0.0011 -0.0240 0.0470 -0.2374 111 N6 2px 0.0115 -0.0001 -0.0003 0.0023 0.0004 -0.0002 -0.0007 -0.0294 0.0355 -0.2220 112 N6 2pz 0.0064 -0.0001 0.0001 0.0017 0.0001 0.0001 -0.0011 -0.0173 0.0332 -0.1665 113 N6 2pz 0.0068 -0.0001 -0.0003 0.0028 0.0003 0.0001 0.0030 -0.0192 0.0310 -0.1834 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8873 -0.8140 -0.8041 -0.7734 -0.7606 -0.7310 -0.7182 -0.8973 -0.8142 -1.2125 1 FE1 1s -0.0121 -0.0431 0.0018 0.0024 0.0122 -0.0035 0.0047 -0.0004 -0.0011 -0.0013 2 FE1 1s -0.0263 -0.0821 0.0040 0.0039 0.0214 -0.0068 0.0075 -0.0008 -0.0021 -0.0022 3 FE1 1s -0.0187 -0.1108 0.0024 0.0093 0.0429 -0.0181 0.0134 -0.0009 -0.0026 -0.0070 4 FE1 1s -0.0008 0.0615 0.0174 0.0280 0.0580 0.1953 0.0860 0.0058 0.0021 0.0221 5 FE1 1s -0.0173 -0.1177 -0.1251 -0.1222 -0.2826 -0.4179 -0.1747 -0.0196 0.0493 0.0323 6 FE1 1s -0.0274 0.0020 -0.0054 -0.0020 0.0281 0.0103 0.0647 -0.0027 0.0004 0.0056 7 FE1 2px 0.0069 -0.0012 -0.0057 0.0056 -0.0007 0.0038 -0.0042 0.0004 -0.0020 0.0006 8 FE1 2px 0.0490 -0.0084 -0.0407 0.0396 -0.0047 0.0272 -0.0299 0.0028 -0.0143 0.0040 9 FE1 2px 0.0223 -0.0075 -0.0139 0.0251 0.0050 0.0261 -0.0349 0.0028 -0.0049 0.0016 10 FE1 2px -0.0407 0.0103 0.0430 -0.0016 0.0061 -0.0158 0.0069 -0.0122 0.0830 -0.0039 11 FE1 2px 0.0177 0.0382 0.0386 -0.1074 -0.0330 -0.1120 0.1564 -0.0049 -0.0489 -0.0020 12 FE1 2pz 0.0010 -0.0034 0.0002 0.0026 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-0.0094 -0.0030 0.0231 0.0384 -0.0060 0.0160 -0.0276 -0.2501 -0.0404 0.0016 25 FE1 3d2+ 0.0112 -0.0212 0.0743 -0.0191 0.0395 0.0228 -0.0276 0.0150 -0.0572 -0.0065 26 FE1 4f0 0.0002 0.0009 -0.0001 0.0000 0.0010 0.0000 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0013 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0003 -0.0008 0.0000 28 FE1 4f2+ 0.0010 0.0002 -0.0015 -0.0010 0.0002 0.0007 -0.0012 -0.0003 -0.0004 -0.0001 29 FE1 4f3+ 0.0002 0.0005 0.0000 0.0003 0.0009 0.0009 0.0009 -0.0001 0.0001 0.0002 30 FE2 1s 0.0190 0.0015 0.0009 0.0016 0.0038 0.0117 0.0089 -0.0030 0.0173 0.0022 31 FE2 1s 0.0396 0.0104 0.0009 0.0034 0.0067 0.0250 0.0181 -0.0056 0.0326 0.0046 32 FE2 1s 0.0419 -0.0206 0.0062 0.0041 0.0146 0.0283 0.0247 -0.0036 0.0208 0.0050 33 FE2 1s -0.0397 -0.1267 -0.0236 -0.0501 -0.0962 -0.2124 -0.1305 0.0001 -0.0086 -0.0336 34 FE2 1s 0.0288 0.1798 0.1277 0.1321 0.2665 0.4305 0.1578 0.0190 -0.0447 -0.0311 35 FE2 1s 0.0175 0.0277 0.0032 -0.0081 -0.0397 -0.0182 -0.0634 0.0025 -0.0035 -0.0049 36 FE2 2px 0.0074 0.0005 0.0113 -0.0016 0.0007 -0.0001 -0.0004 0.0003 0.0027 0.0004 37 FE2 2px 0.0531 0.0038 0.0817 -0.0115 0.0052 -0.0007 -0.0030 0.0018 0.0198 0.0029 38 FE2 2px 0.0259 0.0019 0.0401 -0.0080 0.0058 0.0058 -0.0073 0.0044 -0.0178 -0.0013 39 FE2 2px -0.0524 -0.0084 -0.1365 -0.0201 -0.0159 -0.0250 0.0437 -0.0094 -0.0785 -0.0023 40 FE2 2px -0.0985 -0.0095 -0.1553 0.0848 -0.0299 -0.0043 -0.0078 -0.0220 0.1705 0.0013 41 FE2 2pz -0.0029 0.0083 -0.0002 0.0009 0.0016 0.0031 0.0021 -0.0001 0.0007 -0.0003 42 FE2 2pz -0.0207 0.0599 -0.0017 0.0067 0.0113 0.0221 0.0149 -0.0006 0.0051 -0.0020 43 FE2 2pz -0.0209 0.0386 -0.0017 0.0051 0.0089 0.0218 0.0164 -0.0006 0.0021 0.0038 44 FE2 2pz 0.1126 -0.1635 0.0064 -0.0482 -0.1161 -0.1870 -0.1323 0.0033 -0.0124 -0.0334 45 FE2 2pz 0.0662 -0.0398 0.0226 -0.0039 0.0096 0.0144 -0.0348 0.0033 -0.0086 -0.0095 46 FE2 3d0 0.0057 0.0226 0.0028 0.0050 0.0074 0.0543 0.0367 0.0031 -0.0027 -0.5334 47 FE2 3d0 0.0059 0.0184 0.0014 0.0004 -0.0046 0.0164 0.0060 0.0009 -0.0010 -0.1363 48 FE2 3d0 0.0497 0.0157 -0.0298 -0.0185 -0.1342 -0.1081 -0.0369 -0.0015 0.0273 0.0038 49 FE2 3d1+ -0.0217 0.0038 0.0048 -0.0235 0.0131 0.0177 -0.0099 0.0063 0.0827 0.4490 50 FE2 3d1+ 0.0048 0.0046 0.0302 -0.0288 0.0127 0.0133 -0.0093 0.0108 -0.0687 0.1062 51 FE2 3d1+ 0.0712 -0.0039 0.1081 -0.1170 0.0197 -0.0311 0.0464 0.0153 -0.2052 -0.0198 52 FE2 3d2+ 0.0165 0.0007 -0.0076 0.0475 -0.0233 -0.0111 0.0273 -0.0102 0.0644 -0.5744 53 FE2 3d2+ 0.0231 0.0013 0.0161 0.0217 -0.0128 -0.0074 0.0202 0.0058 -0.0481 -0.1349 54 FE2 3d2+ 0.0014 0.0151 -0.0017 0.0672 0.0063 0.0706 -0.0807 0.0157 -0.0567 0.0135 55 FE2 4f0 0.0003 0.0012 0.0007 -0.0001 -0.0001 0.0021 0.0011 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0002 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0009 -0.0005 0.0010 0.0002 -0.0012 0.0008 58 FE2 4f3+ 0.0000 -0.0015 0.0000 -0.0002 -0.0004 -0.0013 -0.0009 0.0000 -0.0002 -0.0002 59 H1 1s 0.1433 -0.0025 -0.0261 -0.0458 -0.0174 0.0342 -0.0101 -0.0095 0.0595 -0.0009 60 H1 1s 0.0237 0.0351 -0.0609 -0.0425 -0.0385 -0.0257 0.0542 -0.0170 0.0713 0.0010 61 H23 1s -0.1780 0.0109 0.0302 0.0174 -0.0711 0.0227 0.0230 0.0081 -0.0544 -0.0153 62 H23 1s -0.0567 0.0601 0.0558 0.0230 -0.0469 0.0517 -0.0704 0.0164 -0.0670 -0.0035 63 O1 1s 0.0371 0.0095 -0.0322 -0.0314 -0.0153 0.0015 -0.0012 -0.0184 0.0531 0.0000 64 O1 1s -0.0883 0.0014 0.0208 0.0601 0.0064 -0.0622 0.0609 0.0267 -0.0295 0.0076 65 O1 2px 0.3046 0.0046 -0.0669 -0.0969 -0.0350 0.0553 -0.0178 -0.0296 0.1500 -0.0020 66 O1 2px 0.2722 -0.0165 -0.0314 -0.0741 -0.0219 0.0760 -0.0313 -0.0238 0.1066 -0.0033 67 O1 2px 0.0926 -0.0400 0.0559 0.0128 0.0159 0.0742 -0.0755 0.0086 -0.0372 0.0003 68 O1 2pz -0.0441 0.1896 0.3367 -0.0131 0.1262 0.1465 0.0910 -0.0197 0.3330 0.0063 69 O1 2pz -0.0296 0.1557 0.2889 -0.0338 0.1009 0.1080 0.0834 -0.0074 0.2589 0.0043 70 O1 2pz -0.1278 0.0554 -0.0135 0.1817 0.1709 0.2858 0.0325 -0.0037 0.1457 0.0096 71 O1 3d0 -0.0076 -0.0002 -0.0014 0.0033 0.0002 -0.0044 0.0003 -0.0004 -0.0051 -0.0002 72 O1 3d1+ -0.0044 -0.0020 -0.0019 0.0032 0.0006 0.0013 -0.0011 0.0004 0.0022 0.0005 73 O1 3d2+ 0.0090 -0.0013 -0.0019 -0.0023 -0.0021 0.0024 0.0003 -0.0006 0.0034 0.0000 74 O23 1s -0.0582 0.0252 0.0296 0.0142 -0.0396 0.0007 -0.0258 0.0174 -0.0445 -0.0076 75 O23 1s 0.1174 -0.0146 -0.0209 -0.0196 0.0994 0.0225 -0.0452 -0.0262 0.0172 0.0097 76 O23 2px 0.0528 -0.0179 -0.1985 -0.5690 0.3221 0.1646 -0.2444 -0.0826 0.0521 -0.0636 77 O23 2px 0.0600 0.0030 -0.1466 -0.4690 0.2734 0.1430 -0.2274 -0.0810 0.0235 -0.0575 78 O23 2px 0.0870 0.0022 0.1026 -0.0458 0.1080 0.1528 -0.2447 0.0207 -0.1412 -0.0024 79 O23 2py 0.4135 -0.0362 0.0322 0.2799 -0.0274 -0.1349 0.1149 0.0164 0.1262 0.0695 80 O23 2py 0.3456 0.0021 0.0362 0.2285 -0.0287 -0.1252 0.0631 0.0207 0.0867 0.0707 81 O23 2py 0.0513 0.0370 -0.0054 0.0186 -0.0180 -0.0720 0.0496 -0.0054 0.0260 0.0104 82 O23 2pz 0.1823 0.3368 -0.3352 0.1396 0.1418 0.3594 0.2947 0.0048 -0.2693 0.0682 83 O23 2pz 0.1422 0.2670 -0.2908 0.1306 0.1071 0.3028 0.2166 -0.0070 -0.2068 0.0617 84 O23 2pz -0.0274 0.1107 0.1323 0.0218 0.3710 0.3767 0.4242 0.0112 -0.1804 -0.0034 85 O23 3d2- -0.0098 -0.0013 0.0024 0.0016 -0.0049 0.0020 0.0032 0.0016 -0.0031 -0.0006 86 O23 3d1- -0.0022 0.0025 -0.0026 0.0009 -0.0009 0.0009 -0.0043 -0.0009 0.0026 -0.0003 87 O23 3d0 0.0080 -0.0013 0.0010 -0.0020 0.0040 -0.0047 -0.0049 0.0006 0.0042 0.0005 88 O23 3d1+ 0.0004 0.0016 0.0004 0.0033 -0.0019 -0.0014 0.0017 0.0021 0.0007 -0.0002 89 O23 3d2+ 0.0034 0.0007 -0.0008 0.0015 0.0017 -0.0025 0.0002 0.0019 0.0011 0.0012 90 N12 1s 0.0092 0.0736 -0.0054 -0.0542 -0.0736 -0.0663 0.0095 -0.0011 -0.0075 -0.0010 91 N12 2px -0.0224 -0.1716 0.0178 0.1335 0.1806 0.1574 -0.0262 -0.0031 0.0205 0.0022 92 N12 2px -0.0214 -0.1628 -0.0050 0.2076 0.1827 0.2468 -0.1220 0.0188 0.0531 0.0029 93 N12 2py -0.0361 -0.2995 0.0223 0.2343 0.3137 0.2801 -0.0516 0.0157 0.0309 0.0037 94 N12 2py -0.0397 -0.2640 0.0497 0.2209 0.2981 0.3036 -0.0450 0.0152 0.0220 0.0008 95 N12 2pz -0.0300 -0.2493 0.0206 0.1889 0.2383 0.2373 -0.0399 0.0045 0.0252 0.0043 96 N12 2pz -0.0362 -0.2989 0.0155 0.2243 0.3240 0.2603 -0.0159 0.0125 0.0539 0.0081 97 N3 1s 0.0035 0.0264 -0.0002 0.0284 -0.0226 0.0248 -0.0849 0.0022 0.0064 -0.0020 98 N3 2px 0.0101 0.0686 0.0005 0.0727 -0.0686 0.0721 -0.2263 0.0097 0.0160 -0.0048 99 N3 2px 0.0139 0.0260 0.0012 0.0972 -0.0357 0.0778 -0.2477 0.0160 0.0264 -0.0041 100 N3 2pz -0.0204 -0.1318 -0.0005 -0.1555 0.1157 -0.1362 0.4533 -0.0173 -0.0356 0.0099 101 N3 2pz -0.0142 -0.1657 0.0044 -0.1882 0.1558 -0.1741 0.5621 -0.0304 -0.0712 0.0109 102 N45 1s -0.0576 0.0505 -0.0481 0.0226 -0.0015 0.0159 0.0211 -0.0072 0.0520 0.0037 103 N45 2px 0.1438 -0.1230 0.1150 -0.0526 -0.0009 -0.0405 -0.0523 0.0183 -0.1335 -0.0116 104 N45 2px 0.1878 -0.0990 0.2177 -0.1155 0.0046 -0.0502 -0.0423 0.0271 -0.2118 -0.0117 105 N45 2py 0.2511 -0.2117 0.2181 -0.0997 0.0031 -0.0682 -0.0957 0.0328 -0.2296 -0.0112 106 N45 2py 0.2132 -0.1564 0.1689 -0.0635 -0.0247 -0.0560 -0.1005 0.0306 -0.2067 -0.0105 107 N45 2pz -0.2061 0.1664 -0.1797 0.0767 -0.0024 0.0512 0.0726 -0.0277 0.1892 0.0168 108 N45 2pz -0.2301 0.2486 -0.1933 0.1321 -0.0074 0.1073 0.1228 -0.0289 0.2348 0.0166 109 N6 1s 0.0105 0.0296 0.0462 -0.0141 0.0115 0.0183 0.0016 0.0075 -0.0548 -0.0004 110 N6 2px 0.0554 0.1446 0.2350 -0.0678 0.0599 0.0933 0.0065 0.0385 -0.2753 -0.0025 111 N6 2px 0.0872 0.1223 0.2718 -0.0727 0.0787 0.1052 -0.0019 0.0437 -0.3159 -0.0045 112 N6 2pz 0.0420 0.0985 0.1710 -0.0465 0.0405 0.0622 0.0027 0.0283 -0.1955 -0.0014 113 N6 2pz 0.0476 0.1308 0.1823 -0.0643 0.0473 0.0789 0.0333 0.0304 -0.2241 -0.0043 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8490 -1.2059 -1.1663 -0.1990 -0.1743 -0.1615 -0.1424 -0.1322 -0.1048 -0.0902 1 FE1 1s -0.0020 -0.0019 0.0005 0.0064 -0.0175 -0.0006 -0.0001 0.0002 0.0010 -0.0241 2 FE1 1s -0.0053 -0.0029 0.0009 0.0173 -0.0374 -0.0004 0.0031 0.0002 0.0041 -0.0535 3 FE1 1s -0.0011 -0.0107 0.0016 -0.0001 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0.0121 -0.0426 0.0071 0.0444 -0.2012 -0.0314 0.1855 0.0647 -0.1223 -0.3359 16 FE1 2pz -0.0175 -0.0127 -0.0068 0.6059 0.8353 0.1810 -1.2658 -0.2310 2.4946 1.2806 17 FE1 3d0 -0.0583 0.0523 -0.0089 0.0000 -0.0207 -0.0037 0.0230 0.0036 -0.0194 -0.0282 18 FE1 3d0 -0.0165 0.0295 -0.0040 0.0145 -0.0027 -0.0043 0.0118 0.0017 0.0074 -0.0172 19 FE1 3d0 -0.0284 0.0178 -0.0094 0.1007 0.1455 0.0660 0.0290 -0.0283 -0.0044 0.1037 20 FE1 3d1+ -0.8150 -0.0252 0.0118 -0.0004 0.0030 -0.0090 -0.0074 -0.0203 0.0067 0.0055 21 FE1 3d1+ -0.2600 -0.0104 0.0046 -0.0004 0.0018 -0.0167 -0.0061 0.0029 0.0038 0.0031 22 FE1 3d1+ 0.0799 0.0042 -0.0182 0.0078 0.0263 -0.0450 0.1043 -0.3749 -0.0268 0.0900 23 FE1 3d2+ 0.2958 -0.0027 0.0084 -0.0006 -0.0024 0.0153 0.0060 -0.0015 -0.0049 -0.0014 24 FE1 3d2+ 0.0863 -0.0016 0.0046 -0.0012 -0.0057 0.0059 0.0000 -0.0104 -0.0018 -0.0121 25 FE1 3d2+ -0.0540 0.0051 -0.0202 0.0038 0.0484 0.0763 0.0146 0.2069 -0.0067 0.1577 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0001 0.0000 -0.0001 0.0004 -0.0006 27 FE1 4f1+ -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0004 0.0000 0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0039 0.0015 -0.0091 0.0181 -0.0139 0.0004 -0.0124 0.0009 0.0162 -0.0344 31 FE2 1s 0.0073 0.0025 -0.0178 0.0450 -0.0313 0.0004 -0.0239 0.0026 0.0368 -0.0813 32 FE2 1s 0.0042 0.0074 -0.0118 0.0254 -0.0307 0.0032 -0.0445 0.0006 0.0373 -0.0660 33 FE2 1s 0.0084 -0.0516 0.0236 -0.2826 0.1736 0.0062 0.1613 -0.0223 -0.3059 0.5196 34 FE2 1s -0.0485 -0.0011 -0.0390 1.4991 1.6149 0.4214 -1.3759 -0.3208 2.6830 2.6082 35 FE2 1s -0.0056 -0.0037 -0.0017 -0.5039 0.1726 0.0165 1.1157 0.0932 3.9169 0.4142 36 FE2 2px 0.0007 -0.0003 0.0013 -0.0002 -0.0004 0.0037 -0.0002 0.0000 -0.0004 0.0000 37 FE2 2px 0.0053 -0.0023 0.0097 -0.0011 -0.0031 0.0270 -0.0012 0.0002 -0.0026 0.0000 38 FE2 2px -0.0049 0.0006 -0.0040 -0.0019 -0.0014 -0.0044 -0.0047 0.0116 -0.0009 0.0005 39 FE2 2px 0.0160 0.0087 -0.0121 0.0367 0.0249 0.1340 0.0936 -0.2288 0.0186 -0.0358 40 FE2 2px 0.0319 -0.0053 0.0161 -0.0469 -0.0238 -1.7270 -0.0028 -1.3379 0.0074 0.0474 41 FE2 2pz 0.0002 -0.0004 -0.0003 -0.0020 -0.0022 -0.0002 -0.0011 -0.0003 -0.0007 -0.0007 42 FE2 2pz 0.0017 -0.0031 -0.0018 -0.0150 -0.0162 -0.0013 -0.0084 -0.0023 -0.0051 -0.0047 43 FE2 2pz 0.0005 0.0051 -0.0009 0.0323 0.0010 -0.0023 0.0135 0.0005 0.0191 -0.0296 44 FE2 2pz 0.0060 -0.0471 0.0059 -0.3600 -0.0974 0.0359 -0.2769 0.0035 -0.1634 0.2666 45 FE2 2pz -0.0076 -0.0044 -0.0079 1.3225 1.3206 0.0370 0.7832 0.0205 1.8920 0.6665 46 FE2 3d0 0.0057 -0.7164 0.0168 0.0206 0.0164 -0.0013 0.0176 0.0004 0.0217 0.0034 47 FE2 3d0 0.0016 -0.1982 0.0042 0.0001 -0.0022 0.0005 0.0140 -0.0032 0.0004 0.0060 48 FE2 3d0 0.0229 -0.0144 0.0195 -0.1540 -0.1197 -0.0683 0.0388 0.1150 -0.2363 -0.1124 49 FE2 3d1+ 0.0378 -0.3084 0.7347 0.0022 0.0024 -0.0193 0.0026 -0.0215 0.0037 0.0015 50 FE2 3d1+ -0.0110 -0.0795 0.1736 0.0004 -0.0010 0.0137 0.0004 -0.0040 0.0000 -0.0044 51 FE2 3d1+ -0.0076 0.0129 -0.0514 -0.0182 -0.0134 -0.2505 0.0398 -0.2414 -0.0329 -0.0152 52 FE2 3d2+ -0.0023 0.4328 0.5558 0.0005 -0.0005 0.0108 0.0008 -0.0054 -0.0007 0.0052 53 FE2 3d2+ -0.0085 0.1101 0.1290 -0.0033 -0.0050 0.0114 -0.0006 0.0075 -0.0043 -0.0061 54 FE2 3d2+ -0.0488 -0.0033 -0.0291 0.0260 0.0408 -0.1510 0.0014 -0.1725 0.0399 0.0946 55 FE2 4f0 -0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0010 56 FE2 4f1+ -0.0001 0.0003 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0001 -0.0003 57 FE2 4f2+ -0.0004 -0.0005 -0.0007 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ 0.0000 -0.0002 0.0001 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0005 59 H1 1s 0.0356 -0.0116 0.0044 -0.0072 0.0184 -0.0037 0.0191 0.0084 -0.0182 0.0337 60 H1 1s 0.0563 -0.0060 0.0162 0.0381 -0.0610 -0.0620 -0.0423 0.0041 0.0740 -0.1460 61 H23 1s -0.0362 -0.0128 -0.0061 -0.0161 0.0330 0.0032 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-0.0022 -0.0013 -0.0010 0.0019 -0.0029 -0.0039 -0.0026 0.0022 0.0008 -0.0017 86 O23 3d1- -0.0022 -0.0012 0.0014 -0.0018 -0.0019 -0.0002 -0.0003 0.0004 -0.0002 0.0001 87 O23 3d0 0.0023 0.0002 0.0005 -0.0013 0.0003 0.0039 -0.0029 -0.0023 0.0011 0.0009 88 O23 3d1+ -0.0008 -0.0003 0.0010 -0.0012 -0.0011 0.0011 0.0004 0.0029 -0.0008 -0.0002 89 O23 3d2+ 0.0019 0.0000 0.0002 -0.0011 0.0018 -0.0006 0.0014 0.0005 -0.0006 -0.0003 90 N12 1s 0.0089 -0.0030 0.0003 0.0087 -0.0303 0.0045 0.0250 -0.0050 -0.0122 -0.0355 91 N12 2px -0.0317 0.0064 -0.0008 -0.0103 0.0187 -0.0215 0.0050 0.0636 -0.0083 0.0265 92 N12 2px -0.0710 0.0054 0.0057 0.0040 -0.0115 -0.0012 0.0542 -0.0089 -0.0438 -0.0223 93 N12 2py -0.0479 0.0116 -0.0022 -0.0169 0.0302 -0.0007 0.0250 -0.0400 -0.0145 0.0705 94 N12 2py -0.0889 0.0129 -0.0098 0.0103 0.0196 0.0280 0.1488 -0.1410 -0.0923 0.1482 95 N12 2pz -0.0420 0.0099 -0.0018 -0.0053 0.0437 0.0061 -0.0727 -0.0234 0.0763 0.0931 96 N12 2pz -0.0700 0.0120 0.0004 -0.0135 0.0118 0.0026 -0.0313 -0.0770 0.0746 0.0838 97 N3 1s -0.0105 -0.0006 0.0002 0.0044 -0.0130 -0.0077 0.0067 0.0096 -0.0033 -0.0159 98 N3 2px -0.0241 -0.0006 0.0000 0.0071 0.0024 -0.0080 -0.0373 0.0014 0.0325 0.0157 99 N3 2px -0.0648 -0.0003 0.0004 -0.0074 0.0345 0.0140 -0.0868 -0.1469 0.0920 0.0670 100 N3 2pz 0.0704 0.0034 -0.0004 -0.0107 0.0199 0.0137 0.0040 0.0073 0.0071 0.0533 101 N3 2pz 0.1208 0.0055 -0.0030 -0.0244 0.0028 0.0099 0.0498 0.0732 -0.0295 0.0670 102 N45 1s 0.0113 0.0015 0.0005 0.0457 -0.0007 0.0144 0.0077 0.0052 0.0251 -0.0406 103 N45 2px -0.0280 0.0010 -0.0077 -0.0168 0.0271 -0.1026 0.0220 -0.0361 -0.0092 0.0279 104 N45 2px -0.0318 -0.0011 -0.0276 0.0317 0.0577 -0.1122 0.1176 -0.0379 0.0039 -0.0309 105 N45 2py -0.0514 -0.0065 -0.0133 -0.0285 0.0401 0.0467 0.0399 0.0445 -0.0380 0.1023 106 N45 2py -0.0519 -0.0064 -0.0263 0.0707 0.1113 0.1336 0.1764 0.1453 -0.0234 0.1808 107 N45 2pz 0.0418 0.0088 0.0108 0.0972 0.0418 -0.0043 0.0753 0.0186 0.1124 -0.0596 108 N45 2pz 0.0490 -0.0009 0.0388 0.0414 -0.0614 -0.0372 -0.0369 0.0746 0.1813 -0.2412 109 N6 1s -0.0121 0.0033 -0.0004 0.0231 0.0014 -0.0154 0.0039 -0.0001 0.0142 -0.0193 110 N6 2px -0.0616 0.0133 -0.0137 0.0171 -0.0214 -0.0067 -0.0239 0.0171 0.0215 -0.0484 111 N6 2px -0.0740 0.0184 -0.0466 -0.0183 -0.0460 0.1104 -0.1005 0.0542 0.0347 -0.0583 112 N6 2pz -0.0441 0.0143 -0.0097 0.0494 0.0233 0.0003 0.0442 0.0000 0.0557 -0.0400 113 N6 2pz -0.0423 0.0118 -0.0305 0.0288 -0.0093 0.0395 0.0326 0.0121 0.0807 -0.1211 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0777 -0.0560 -0.0416 -0.0304 -0.0264 -0.0198 -0.0051 0.0075 0.0112 0.0321 1 FE1 1s 0.0028 -0.0016 -0.0016 -0.0024 0.0050 -0.0083 0.0017 0.0187 0.0145 -0.0014 2 FE1 1s 0.0059 -0.0031 -0.0002 -0.0027 0.0111 -0.0178 0.0001 0.0412 0.0114 0.0062 3 FE1 1s 0.0075 -0.0052 -0.0169 -0.0163 0.0099 -0.0192 0.0164 0.0460 0.1144 -0.0398 4 FE1 1s -0.1348 -0.0103 0.3823 0.0566 0.5761 -0.1206 0.4431 0.4366 -2.1020 0.6850 5 FE1 1s -0.1785 0.2060 3.8249 0.1666 -2.5463 0.4488 0.0668 -5.1892 -0.5234 -2.3490 6 FE1 1s 0.2444 0.2750 1.9229 0.2965 -0.5214 0.2562 -0.4162 -1.8490 -0.7348 -0.5069 7 FE1 2px 0.0023 0.0002 0.0006 -0.0009 -0.0011 0.0027 -0.0014 0.0005 -0.0005 -0.0016 8 FE1 2px 0.0169 0.0017 0.0041 -0.0068 -0.0077 0.0192 -0.0099 0.0038 -0.0033 -0.0114 9 FE1 2px 0.0195 -0.0024 0.0021 -0.0163 0.0019 0.0066 0.0031 -0.0121 -0.0055 0.0070 10 FE1 2px -0.4992 -0.1507 -0.0272 0.3910 0.0345 0.1522 -0.0880 0.0500 0.0073 -0.0499 11 FE1 2px 0.0804 1.1563 0.0586 0.2045 -0.4313 0.5218 -0.3483 1.0714 0.0868 -1.0289 12 FE1 2pz -0.0008 -0.0008 0.0000 -0.0003 -0.0009 -0.0032 0.0040 0.0077 -0.0047 -0.0006 13 FE1 2pz -0.0055 -0.0055 0.0002 -0.0023 -0.0065 -0.0228 0.0293 0.0560 -0.0344 -0.0041 14 FE1 2pz -0.0091 -0.0054 0.0065 0.0075 -0.0407 -0.0168 0.0187 -0.0156 0.0079 -0.0128 15 FE1 2pz 0.0850 0.0277 -0.3309 -0.1627 0.1979 0.2375 -0.6248 0.4048 0.5592 0.0680 16 FE1 2pz -0.2050 -0.2996 -1.2806 -0.2557 1.1119 -0.5082 1.0720 3.6595 0.3962 1.3384 17 FE1 3d0 0.0045 -0.0005 0.0034 -0.0023 0.0323 -0.0103 0.0649 0.0429 0.0848 0.0159 18 FE1 3d0 0.0034 0.0009 0.0214 -0.0016 0.0288 -0.0091 0.0851 0.0101 0.0010 -0.0109 19 FE1 3d0 0.0112 0.0369 -0.3243 0.3000 -0.4864 -0.0632 -0.4058 -0.9798 0.1623 0.1044 20 FE1 3d1+ -0.0148 -0.0252 0.0018 0.0158 -0.0093 0.0652 -0.0039 -0.0082 -0.0078 0.0062 21 FE1 3d1+ 0.0144 0.0036 0.0018 0.0050 -0.0188 0.0424 -0.0025 0.0035 0.0013 0.0023 22 FE1 3d1+ 0.1532 -0.0174 -0.0247 0.0276 0.3130 -0.2145 0.1615 -0.2718 -0.1241 0.2604 23 FE1 3d2+ 0.0132 0.0165 -0.0013 0.0004 -0.0193 0.0397 0.0106 0.0256 0.0077 -0.0122 24 FE1 3d2+ -0.0157 -0.0243 0.0022 -0.0059 -0.0294 0.0311 -0.0051 0.0262 0.0156 -0.0170 25 FE1 3d2+ 0.3102 0.5382 -0.0356 0.3255 0.3349 -0.1043 0.1477 -0.1387 -0.1795 0.1923 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0009 -0.0022 -0.0006 0.0007 0.0006 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0003 0.0002 -0.0004 -0.0003 0.0002 -0.0001 -0.0009 28 FE1 4f2+ -0.0003 0.0002 -0.0001 -0.0006 0.0002 -0.0014 0.0001 -0.0008 0.0003 0.0007 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0002 0.0005 -0.0003 -0.0007 -0.0002 -0.0013 0.0002 30 FE2 1s 0.0006 -0.0017 0.0088 0.0101 -0.0391 -0.0015 -0.0465 0.0198 0.0484 0.0931 31 FE2 1s 0.0030 -0.0040 0.0131 0.0222 -0.0898 -0.0045 -0.0930 0.0413 0.0904 0.1967 32 FE2 1s -0.0054 -0.0030 0.0485 0.0277 -0.0929 -0.0003 -0.1625 0.0625 0.1965 0.2879 33 FE2 1s -0.0401 -0.0284 -0.2381 0.0464 -0.0152 -0.3155 1.8025 -0.4694 -2.4526 -2.0901 34 FE2 1s -0.3342 -0.3641 -3.4126 -0.0799 1.4866 -0.6362 -0.8978 5.6805 3.6740 3.4861 35 FE2 1s 0.0775 -0.1867 -2.1318 -0.3582 0.9543 -0.0538 0.3386 1.5835 0.3495 0.2705 36 FE2 2px 0.0020 0.0000 0.0000 -0.0032 -0.0043 0.0040 -0.0012 0.0038 0.0014 -0.0057 37 FE2 2px 0.0149 -0.0003 0.0001 -0.0239 -0.0315 0.0295 -0.0090 0.0278 0.0106 -0.0418 38 FE2 2px 0.0063 0.0059 -0.0008 0.0088 -0.0166 0.0210 -0.0073 0.0198 0.0040 -0.0255 39 FE2 2px -0.3343 -0.3461 0.0043 -0.0990 0.3685 -0.3743 0.1859 -0.4930 -0.0983 0.6163 40 FE2 2px 1.1132 -0.4195 0.1217 -1.4912 -0.6931 -0.3839 -0.2003 0.0448 0.2376 -0.2660 41 FE2 2pz 0.0014 0.0007 -0.0024 -0.0029 0.0108 0.0032 -0.0009 -0.0026 0.0029 -0.0051 42 FE2 2pz 0.0102 0.0054 -0.0178 -0.0212 0.0795 0.0239 -0.0063 -0.0192 0.0213 -0.0375 43 FE2 2pz 0.0089 0.0041 -0.0032 -0.0001 0.0140 0.0060 0.0133 -0.0457 -0.0223 -0.0132 44 FE2 2pz -0.1798 -0.1090 0.1240 0.1099 -0.7032 -0.2596 -0.1101 1.1854 0.0627 0.6999 45 FE2 2pz 0.1266 -0.1235 -2.9731 -0.6534 1.9996 0.2719 -0.9130 2.3238 1.1308 0.7651 46 FE2 3d0 -0.0037 0.0047 0.0746 0.0063 0.0134 0.0010 0.0225 -0.0237 0.0300 0.0004 47 FE2 3d0 0.0018 0.0067 0.0360 -0.0001 0.0710 -0.0033 0.0509 0.0054 -0.0454 -0.0109 48 FE2 3d0 -0.0615 -0.1250 -0.4903 -0.2885 -0.8418 0.1774 -1.1620 1.0496 0.6437 0.2130 49 FE2 3d1+ -0.0018 0.0509 0.0000 0.0074 0.0051 -0.0121 0.0049 -0.0056 -0.0033 0.0155 50 FE2 3d1+ -0.0344 0.0016 -0.0033 0.0099 -0.0021 0.0061 -0.0009 0.0017 0.0039 -0.0126 51 FE2 3d1+ 0.0468 -0.3169 0.0552 -0.2634 0.0253 -0.0424 -0.0960 0.0494 0.0422 -0.1233 52 FE2 3d2+ 0.0474 -0.0315 0.0044 -0.0106 -0.0012 -0.0080 -0.0075 0.0035 -0.0016 -0.0026 53 FE2 3d2+ -0.0160 -0.0303 0.0039 -0.0045 -0.0015 0.0106 -0.0112 0.0116 0.0052 -0.0118 54 FE2 3d2+ 0.3755 0.3339 -0.0681 0.0812 -0.0074 -0.2348 0.1489 -0.2145 -0.0181 0.2240 55 FE2 4f0 -0.0008 0.0003 0.0021 0.0005 0.0007 -0.0003 0.0014 0.0001 -0.0015 -0.0006 56 FE2 4f1+ -0.0012 0.0005 0.0002 -0.0018 -0.0013 0.0009 0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0013 -0.0014 0.0005 -0.0014 -0.0008 0.0007 0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 0.0000 -0.0001 0.0000 0.0000 -0.0008 0.0008 59 H1 1s -0.0296 -0.0491 -0.0146 0.0052 -0.0112 0.0141 0.0282 0.0014 -0.0793 -0.0056 60 H1 1s 0.2951 0.2969 0.0529 -0.1419 -0.1352 -0.1016 0.1053 0.1283 -0.2470 -0.2096 61 H23 1s 0.0060 0.0405 -0.0237 0.0028 -0.0491 -0.0500 0.0149 0.0308 -0.1353 -0.0501 62 H23 1s -0.2065 -0.2737 0.0489 0.1167 0.1360 0.0456 0.3466 -0.0146 -0.5767 -0.2750 63 O1 1s -0.0454 -0.0404 -0.0002 0.0278 0.0146 -0.0106 0.0499 -0.0221 -0.0373 0.0006 64 O1 1s 0.0534 0.0372 0.0173 -0.0476 -0.0488 0.0556 -0.1324 0.0844 0.1198 0.0081 65 O1 2px 0.0736 0.1180 0.0273 -0.0157 0.0418 -0.0484 0.0123 -0.0126 0.0613 -0.0688 66 O1 2px 0.0266 0.1270 0.0318 -0.0010 0.0351 -0.0821 -0.0407 -0.0323 0.1803 -0.0782 67 O1 2px -1.5032 -1.6441 -0.1986 0.7377 0.0592 0.3050 0.3359 -0.2927 -0.7827 0.9417 68 O1 2pz -0.0172 0.0152 0.0522 0.0502 0.0918 0.0298 -0.0188 0.0430 -0.0519 -0.0493 69 O1 2pz -0.0166 0.0147 0.0795 0.0470 0.2199 0.0408 -0.0149 0.0700 -0.1051 -0.0387 70 O1 2pz 0.2389 -0.3066 -0.4024 -0.3146 -0.6823 -0.7130 0.5278 -1.1407 0.3637 0.2831 71 O1 3d0 -0.0020 0.0014 0.0001 0.0016 0.0021 -0.0028 0.0004 -0.0031 0.0019 0.0027 72 O1 3d1+ 0.0002 -0.0010 -0.0013 -0.0003 -0.0024 -0.0024 0.0046 -0.0066 -0.0018 -0.0049 73 O1 3d2+ 0.0016 0.0018 -0.0013 -0.0028 -0.0026 -0.0007 0.0009 0.0022 -0.0095 -0.0049 74 O23 1s 0.0146 0.0356 0.0118 -0.0234 -0.0424 -0.0138 0.0499 0.0241 -0.0580 -0.0980 75 O23 1s 0.0548 -0.0193 0.0167 0.0584 0.1273 0.0259 -0.1123 -0.0634 0.1478 0.4124 76 O23 2px -0.0849 0.0345 -0.0175 -0.0880 -0.1266 -0.0494 -0.1044 0.0898 -0.0192 -0.0595 77 O23 2px -0.1151 0.0405 -0.0136 -0.1340 -0.1736 -0.0851 -0.1295 0.1588 -0.0949 -0.1459 78 O23 2px -0.0907 -0.1693 -0.1534 1.3035 1.9521 0.2933 1.0529 -1.6061 -0.0295 1.3202 79 O23 2py 0.1049 0.0960 -0.0384 0.0565 -0.0658 -0.0811 -0.0461 0.0424 -0.0849 0.1274 80 O23 2py 0.0902 0.1149 -0.0360 0.0868 0.0327 -0.1256 0.0143 0.0459 -0.2771 0.1844 81 O23 2py -1.1059 -1.5221 0.1957 -0.2748 0.8816 0.9009 -0.0748 -0.4473 1.1125 -0.7867 82 O23 2pz 0.0133 -0.0100 0.1053 -0.1166 0.1426 -0.0079 0.0115 0.0323 -0.0736 -0.0483 83 O23 2pz 0.0122 0.0001 0.1619 -0.1858 0.3082 0.0275 0.0055 0.0923 -0.1401 -0.0406 84 O23 2pz -0.1704 0.3830 -0.8566 1.6002 -0.8922 -0.1432 0.5841 -0.8794 0.3892 -0.8064 85 O23 3d2- -0.0031 -0.0037 -0.0029 0.0028 0.0000 -0.0024 0.0030 -0.0001 -0.0165 -0.0034 86 O23 3d1- 0.0016 -0.0035 0.0035 -0.0016 0.0054 -0.0015 -0.0095 0.0062 0.0019 0.0138 87 O23 3d0 0.0022 -0.0011 0.0015 -0.0015 -0.0009 0.0050 -0.0008 -0.0007 0.0041 -0.0011 88 O23 3d1+ -0.0029 0.0044 0.0009 -0.0037 0.0010 0.0064 -0.0008 0.0042 0.0022 0.0100 89 O23 3d2+ -0.0032 -0.0024 0.0017 -0.0014 0.0003 -0.0013 -0.0029 0.0002 0.0107 0.0016 90 N12 1s 0.0066 -0.0022 0.0040 -0.0003 0.0140 -0.0030 -0.0013 0.0616 -0.0394 0.0110 91 N12 2px -0.0553 -0.0188 -0.0161 -0.0581 0.0303 -0.2249 0.0287 -0.1492 0.0538 0.0884 92 N12 2px -0.2895 -0.2255 -0.0974 -0.1489 -0.0050 -0.6134 -0.0366 -0.4378 0.2210 0.3010 93 N12 2py 0.0171 0.0033 -0.0249 0.0719 -0.0543 0.1567 0.1069 -0.0533 0.0675 0.0348 94 N12 2py 0.1370 0.1405 -0.1804 0.3270 -0.0824 0.4358 0.2643 -0.2188 0.1682 0.2809 95 N12 2pz -0.0334 -0.0228 0.0401 -0.0300 0.0112 -0.0168 -0.2240 -0.1852 -0.0842 -0.0904 96 N12 2pz -0.0797 -0.0645 0.1344 -0.1127 0.0766 -0.0151 -0.5898 -0.4928 -0.2087 -0.4170 97 N3 1s 0.0004 0.0016 0.0017 -0.0042 0.0108 -0.0091 0.0033 0.0222 -0.0205 0.0157 98 N3 2px 0.0140 0.0155 0.0157 0.0151 0.0102 0.0879 -0.0390 -0.0882 -0.0482 0.0966 99 N3 2px -0.0009 0.0210 0.0868 0.0714 0.1081 0.2323 -0.0138 -0.2894 -0.1664 0.3166 100 N3 2pz 0.0128 0.0317 0.0050 0.0108 -0.0364 0.0749 -0.0564 -0.0878 -0.0016 -0.0255 101 N3 2pz 0.0694 0.1049 0.0345 0.0138 -0.0186 0.2095 -0.1050 -0.2257 -0.0107 -0.0841 102 N45 1s 0.0024 -0.0111 -0.0003 0.0125 -0.0755 -0.0072 -0.0047 0.0018 -0.0161 0.0235 103 N45 2px -0.1964 0.1629 0.0323 0.2068 0.1031 -0.0488 -0.0275 0.0243 0.0205 -0.1067 104 N45 2px -0.7210 0.3536 0.0841 0.5858 0.2714 -0.1083 -0.1693 0.0603 0.0618 -0.3893 105 N45 2py 0.1128 -0.1339 0.0894 0.0223 0.0939 -0.0088 0.0201 0.0058 0.0058 -0.1311 106 N45 2py 0.4497 -0.3090 0.1768 0.0179 0.1358 -0.0676 0.0340 -0.1112 -0.0367 -0.3774 107 N45 2pz 0.0719 -0.0784 0.2644 0.1478 -0.1794 -0.0868 -0.0404 0.0299 0.0684 0.0282 108 N45 2pz 0.1384 -0.2869 0.6922 0.5376 -1.3530 -0.2990 -0.5421 0.4844 0.5630 0.0811 109 N6 1s -0.0021 0.0063 0.0004 0.0144 -0.0236 -0.0135 0.0040 -0.0102 -0.0171 0.0337 110 N6 2px 0.0126 -0.0360 -0.0429 0.1682 -0.0072 -0.0594 -0.0562 0.0047 0.0051 0.0545 111 N6 2px 0.0266 -0.0820 -0.0986 0.5488 0.1062 -0.2805 -0.0731 -0.0459 -0.0007 0.3710 112 N6 2pz -0.0973 0.0732 0.1215 -0.0783 -0.0858 0.0388 0.0597 -0.0299 0.0000 0.0888 113 N6 2pz -0.2968 0.1799 0.3223 -0.2595 -0.5002 0.0796 0.0620 -0.0024 0.0865 0.4604 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0491 0.0751 0.0883 0.1127 0.1210 0.1558 0.1594 0.1955 0.2026 0.2183 1 FE1 1s -0.0332 -0.0091 -0.0643 -0.0014 0.0807 -0.0270 0.0315 -0.0053 0.0106 -0.0072 2 FE1 1s -0.0649 -0.0178 -0.1232 0.0064 0.1596 -0.0307 0.0457 0.0038 0.0134 -0.0120 3 FE1 1s -0.1084 -0.0341 -0.2314 -0.0476 0.2643 -0.1946 0.1816 -0.0775 0.0676 -0.0339 4 FE1 1s 0.7469 0.7656 1.8212 1.2861 -0.1895 2.6073 -2.1119 0.1577 -0.4199 0.1746 5 FE1 1s -1.6605 4.6131 5.1676 4.8605 6.4752 -4.7239 5.0655 4.2335 2.7144 -2.3232 6 FE1 1s -0.2113 0.5349 0.5398 0.5112 0.3937 -0.3490 0.4254 0.3408 0.0267 -0.1030 7 FE1 2px 0.0020 0.0045 -0.0028 0.0028 0.0003 -0.0110 -0.0122 -0.0030 -0.0059 -0.0004 8 FE1 2px 0.0143 0.0329 -0.0205 0.0201 0.0025 -0.0800 -0.0885 -0.0217 -0.0427 -0.0028 9 FE1 2px 0.0134 0.0314 -0.0298 0.0267 -0.0053 -0.0602 -0.0679 -0.0162 -0.0455 -0.0186 10 FE1 2px -0.2049 -0.7942 0.6535 -0.3820 0.2043 0.7690 0.9471 0.1529 0.7280 0.2891 11 FE1 2px -0.4874 0.4093 0.6922 -0.6451 0.3903 -0.5836 -0.7415 0.1593 -0.0111 -0.5074 12 FE1 2pz -0.0008 -0.0004 -0.0026 -0.0022 -0.0008 -0.0101 0.0101 0.0006 -0.0006 -0.0005 13 FE1 2pz -0.0056 -0.0029 -0.0187 -0.0158 -0.0059 -0.0736 0.0735 0.0045 -0.0046 -0.0036 14 FE1 2pz -0.0219 0.0152 0.0015 0.0101 0.0230 -0.0749 0.0744 0.0414 -0.0159 -0.0070 15 FE1 2pz 0.3428 -0.6579 -0.1270 -0.8489 -1.7168 0.7649 -1.0305 -0.7342 0.4432 0.2152 16 FE1 2pz 0.7409 -1.5503 -1.6093 -1.4719 -1.4487 1.1272 -1.3006 -1.3203 -0.4600 0.4937 17 FE1 3d0 -0.0065 0.0185 0.0207 0.0266 0.0527 0.0380 -0.0276 -0.0894 0.0348 -0.0055 18 FE1 3d0 0.0080 0.0558 0.0713 0.0516 0.0533 0.0279 -0.0163 -0.1221 0.0398 -0.0037 19 FE1 3d0 -0.4458 -0.2362 -0.9387 -0.0411 0.2850 -0.2941 0.4807 3.0673 -1.6249 0.0863 20 FE1 3d1+ 0.0195 0.0003 -0.0013 -0.0060 0.0032 -0.0415 -0.0361 -0.0046 0.0036 -0.0308 21 FE1 3d1+ 0.0210 0.0108 0.0004 -0.0299 0.0075 0.0141 0.0286 0.0016 0.0476 -0.0240 22 FE1 3d1+ -0.2769 -0.0830 0.0101 0.0914 -0.0916 0.1556 -0.0023 -0.0489 -0.2444 -0.3358 23 FE1 3d2+ 0.0074 0.0167 -0.0024 0.0010 -0.0006 0.0167 0.0272 0.0091 0.0489 -0.0018 24 FE1 3d2+ 0.0268 0.0119 -0.0057 0.0190 0.0013 -0.0227 0.0026 0.0089 0.0443 0.0482 25 FE1 3d2+ -0.5385 -0.1679 0.1217 -0.1411 -0.0401 -0.0361 -0.3737 0.0415 -0.7086 -0.1556 26 FE1 4f0 -0.0013 0.0009 -0.0003 0.0010 0.0017 0.0009 0.0003 0.0017 -0.0007 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0001 0.0004 -0.0012 0.0001 -0.0004 -0.0005 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0003 0.0006 0.0009 0.0007 0.0012 0.0017 29 FE1 4f3+ -0.0002 -0.0004 -0.0005 0.0006 0.0015 0.0014 -0.0015 -0.0010 0.0005 0.0000 30 FE2 1s -0.0221 0.0210 0.0224 0.0270 0.0085 0.0119 -0.0077 -0.0173 -0.0115 0.0057 31 FE2 1s -0.0486 0.0435 0.0484 0.0628 0.0279 0.0375 -0.0294 -0.0443 -0.0178 0.0133 32 FE2 1s -0.0601 0.0707 0.0673 0.0595 -0.0196 -0.0215 0.0373 -0.0219 -0.0686 0.0147 33 FE2 1s 0.3898 -0.3072 -0.3669 0.1272 1.2313 1.6217 -1.6244 -1.1014 1.2286 -0.1285 34 FE2 1s 0.6488 -4.8495 -6.2172 -5.3201 -6.1392 3.1566 -3.7012 -3.5872 -2.9615 2.2523 35 FE2 1s 0.4255 -0.5129 -0.3539 -0.5757 -0.7157 0.2158 -0.2997 -0.5432 -0.0668 0.1319 36 FE2 2px 0.0017 -0.0105 -0.0001 0.0166 -0.0021 -0.0014 0.0008 -0.0028 -0.0039 -0.0021 37 FE2 2px 0.0125 -0.0778 -0.0006 0.1228 -0.0157 -0.0101 0.0061 -0.0205 -0.0290 -0.0154 38 FE2 2px -0.0087 -0.0527 -0.0012 0.0670 -0.0166 -0.0081 -0.0056 -0.0104 -0.0152 -0.0395 39 FE2 2px 0.2115 1.2645 -0.2479 -1.3255 0.2045 0.1543 -0.0101 0.1771 0.2464 0.7345 40 FE2 2px 1.0045 0.1147 -0.3985 0.5152 -0.0500 0.6430 0.7216 -0.0650 -0.0827 -0.1055 41 FE2 2pz -0.0003 -0.0003 -0.0016 0.0040 0.0114 0.0087 -0.0078 0.0036 0.0040 -0.0022 42 FE2 2pz -0.0019 -0.0025 -0.0122 0.0292 0.0840 0.0648 -0.0575 0.0265 0.0299 -0.0163 43 FE2 2pz -0.0098 0.0385 0.0344 0.0544 0.0704 0.0247 -0.0117 0.0179 -0.0011 -0.0075 44 FE2 2pz 0.2081 -0.5976 -0.3683 -0.8600 -1.3420 0.1730 -0.4382 -1.5682 0.4236 0.2599 45 FE2 2pz 0.5997 -1.5343 -1.6178 -1.6848 -2.0191 0.8774 -1.0776 -1.1456 -0.5935 0.5614 46 FE2 3d0 -0.0117 0.0214 0.0034 0.0210 0.0463 0.0117 0.0014 -0.0487 -0.0127 0.0042 47 FE2 3d0 0.0177 0.0272 0.0200 0.0184 0.0142 0.0387 -0.0206 -0.0532 -0.0094 0.0054 48 FE2 3d0 0.1177 -1.1168 -0.4122 -0.9744 -1.2593 -0.2692 -0.3842 0.4532 1.2938 -0.1908 49 FE2 3d1+ -0.0156 0.0128 0.0150 -0.0450 0.0164 0.0020 -0.0085 -0.0082 -0.0479 0.0359 50 FE2 3d1+ 0.0026 -0.0354 -0.0129 0.0462 -0.0082 0.0031 -0.0048 -0.0141 -0.0528 0.0093 51 FE2 3d1+ 0.3574 0.2610 0.0829 0.1485 0.0911 -0.2748 -0.0023 0.3392 1.4336 0.3387 52 FE2 3d2+ 0.0022 0.0236 0.0116 -0.0134 0.0057 -0.0269 -0.0157 0.0133 0.0886 -0.0243 53 FE2 3d2+ 0.0226 0.0075 -0.0068 0.0328 -0.0103 -0.0324 -0.0183 0.0178 0.0622 0.0333 54 FE2 3d2+ -0.1541 -0.3744 -0.1855 -0.1046 -0.0149 0.8052 0.5490 -0.3685 -2.0261 0.4787 55 FE2 4f0 0.0007 0.0006 0.0010 0.0010 -0.0004 -0.0005 0.0010 0.0009 -0.0011 0.0002 56 FE2 4f1+ -0.0002 -0.0001 -0.0008 0.0016 -0.0010 0.0000 0.0000 -0.0005 0.0002 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0009 0.0015 -0.0009 0.0001 -0.0004 -0.0005 -0.0012 -0.0028 58 FE2 4f3+ 0.0000 0.0011 0.0007 0.0019 0.0021 0.0017 -0.0017 -0.0004 0.0010 -0.0004 59 H1 1s -0.0079 0.0019 0.0002 -0.0273 -0.0851 -0.0221 0.0361 0.0289 0.0028 -0.1585 60 H1 1s 0.0820 0.0202 0.0769 -0.2976 -0.7938 -0.1984 0.5306 0.0900 -0.1588 -2.1838 61 H23 1s 0.0687 -0.0189 0.0337 -0.0413 -0.1070 -0.0812 0.0478 0.0703 -0.0405 0.1697 62 H23 1s 0.4630 -0.0610 0.3635 -0.3058 -0.8978 -1.0750 0.6001 0.3553 -0.2003 2.2082 63 O1 1s 0.0088 0.0042 0.0230 -0.0482 -0.0732 -0.0085 0.0581 -0.0096 0.0187 -0.0248 64 O1 1s 0.0030 -0.0896 -0.1404 0.5253 0.3903 0.0529 -0.6046 -0.0444 -0.0416 0.1982 65 O1 2px 0.0602 0.0160 0.0414 -0.0420 -0.0010 -0.0152 0.0075 0.0016 0.0447 0.2181 66 O1 2px 0.1081 -0.0088 0.0364 -0.1269 0.0703 -0.0304 0.0260 0.1086 0.1754 0.7137 67 O1 2px -0.3780 -0.2995 -0.4027 0.5574 0.6215 0.3718 -0.9335 0.2261 0.5617 1.7661 68 O1 2pz -0.0518 -0.0088 0.0322 -0.0757 0.0840 -0.0856 -0.0120 0.0329 -0.0199 -0.0006 69 O1 2pz -0.0932 0.0069 0.1682 -0.1432 0.1904 -0.2010 -0.0293 0.0894 -0.0540 0.0192 70 O1 2pz 0.8038 0.7434 -3.0163 -0.3181 -1.0093 1.3822 0.0410 -0.3870 -1.7856 0.8621 71 O1 3d0 -0.0002 -0.0005 0.0008 -0.0018 0.0076 0.0138 -0.0045 -0.0025 -0.0074 0.0070 72 O1 3d1+ 0.0007 0.0061 -0.0148 -0.0040 0.0025 -0.0030 -0.0007 -0.0019 0.0000 -0.0010 73 O1 3d2+ 0.0021 -0.0007 0.0007 -0.0022 -0.0078 0.0012 -0.0022 0.0060 -0.0043 -0.0161 74 O23 1s 0.0700 0.0060 0.0635 -0.0108 -0.1155 -0.0980 0.0359 -0.0562 -0.0436 0.0360 75 O23 1s -0.2829 0.0437 -0.1670 -0.0766 0.7798 1.0038 -0.3553 0.2211 0.2750 -0.2704 76 O23 2px 0.0718 0.0096 0.0226 -0.0078 0.1121 0.0214 -0.0340 -0.0173 -0.1924 0.0647 77 O23 2px 0.1955 0.0578 0.1336 -0.0795 0.2125 0.1001 -0.0175 -0.0986 -0.4679 0.2030 78 O23 2px -1.5245 -0.8956 -0.3813 0.7026 -1.4826 -0.8969 0.4242 -0.5783 -1.4524 1.4538 79 O23 2py -0.0298 0.0219 -0.0285 0.0129 0.0775 0.0004 0.0135 0.0818 0.1647 0.2011 80 O23 2py 0.0433 0.1413 0.0880 0.0510 0.1221 -0.0526 0.0608 0.0706 0.4905 0.6818 81 O23 2py 0.8526 0.5581 0.6056 -0.6380 -0.8266 -1.6616 1.1285 -0.2578 0.9114 1.3214 82 O23 2pz 0.0535 0.0003 -0.1247 0.0817 0.0567 -0.0156 0.1449 0.0780 0.0016 -0.0317 83 O23 2pz 0.1467 0.0972 -0.1508 0.2342 0.0725 -0.0158 0.3158 0.2013 -0.0221 -0.0847 84 O23 2pz -1.6060 -2.5826 -1.2065 -1.7963 -0.3721 0.4537 -1.6808 -0.2645 -1.3427 0.5686 85 O23 3d2- 0.0078 -0.0018 0.0032 -0.0113 -0.0095 0.0038 0.0025 0.0188 0.0122 0.0146 86 O23 3d1- 0.0057 0.0144 0.0084 0.0010 -0.0108 -0.0006 -0.0113 0.0037 -0.0005 -0.0030 87 O23 3d0 -0.0003 0.0015 -0.0001 0.0108 0.0116 0.0115 -0.0187 -0.0050 0.0143 -0.0089 88 O23 3d1+ 0.0055 0.0007 0.0036 0.0080 -0.0075 0.0099 0.0063 0.0020 -0.0059 0.0019 89 O23 3d2+ 0.0004 0.0077 0.0023 -0.0099 0.0106 0.0059 0.0086 -0.0031 0.0175 -0.0093 90 N12 1s -0.0014 -0.0144 -0.0558 -0.0196 0.0276 -0.0529 -0.0233 -0.0257 -0.0175 0.0049 91 N12 2px 0.1411 -0.1838 0.1222 0.0465 0.0065 -0.0612 -0.0668 0.0301 0.0208 -0.0405 92 N12 2px 0.5705 -0.8460 0.4660 0.1347 -0.0529 -0.0970 -0.2634 0.4952 0.2887 -0.1424 93 N12 2py 0.0953 0.0693 0.0600 -0.0130 -0.0568 0.0778 -0.0318 0.0824 -0.0629 0.0354 94 N12 2py 0.1689 0.0657 0.1399 -0.2153 -0.4505 0.9353 -0.0918 1.0131 -0.5269 0.0399 95 N12 2pz -0.1161 0.0549 0.0135 0.0421 -0.1302 0.0540 -0.0073 -0.1595 0.0209 0.0870 96 N12 2pz -0.2915 0.1897 0.2637 0.0774 -0.7798 0.8250 -0.0599 -1.6037 0.7165 0.3654 97 N3 1s -0.0058 -0.0206 -0.0273 -0.0059 0.0061 0.0291 0.0508 -0.0074 0.0117 0.0010 98 N3 2px 0.1444 -0.0866 -0.0391 -0.0392 0.0708 -0.0504 0.0152 -0.0545 0.0174 -0.0087 99 N3 2px 0.4422 -0.3773 0.0026 -0.1956 0.4672 -0.1140 0.5030 -0.6181 0.3839 -0.1609 100 N3 2pz 0.0787 0.0068 0.0727 -0.0416 -0.0020 -0.0058 -0.0556 -0.0955 0.0094 -0.0584 101 N3 2pz 0.2802 0.0481 0.2985 -0.1191 -0.1188 -0.1476 -0.6732 -0.7122 0.0339 -0.1234 102 N45 1s 0.0082 0.0076 0.0299 0.0621 0.0005 -0.0097 0.0410 -0.0141 -0.0059 0.0143 103 N45 2px 0.1081 0.0460 -0.1354 0.0322 -0.0500 -0.0094 -0.0507 0.0410 0.1050 -0.0527 104 N45 2px 0.4767 0.3841 -0.5956 0.2380 -0.1985 -0.2560 -0.4196 0.4799 1.2805 -0.4156 105 N45 2py 0.0237 -0.0958 -0.0244 -0.1345 0.0172 0.0528 -0.0311 0.0390 0.0082 0.0214 106 N45 2py -0.1416 -0.4186 -0.0613 -0.9091 0.2564 0.4693 -0.2017 0.3615 -0.4949 0.0539 107 N45 2pz 0.0377 -0.0163 -0.0518 -0.0060 -0.0285 0.0507 -0.0195 0.0298 -0.0372 -0.0398 108 N45 2pz 0.2370 -0.7889 -0.6280 -0.2533 -0.7519 0.2747 -0.1295 0.1006 -0.1027 -0.0947 109 N6 1s -0.0224 0.0362 0.0239 -0.0302 0.0054 -0.0201 -0.0073 -0.0044 0.0022 -0.0134 110 N6 2px 0.0186 0.0731 0.0317 0.0051 0.0172 -0.0076 0.0265 -0.0154 -0.0428 0.0255 111 N6 2px 0.0308 0.5223 0.1437 -0.3230 0.0574 -0.0115 0.1583 -0.3121 -0.4356 0.0325 112 N6 2pz -0.1027 -0.0451 -0.0084 -0.0235 -0.0308 -0.0193 -0.0463 0.0373 0.0392 0.0632 113 N6 2pz -0.4339 -0.2110 -0.1119 -0.5941 -0.3346 -0.2276 -0.3867 0.2350 0.6593 0.1327 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2620 0.2811 0.3099 0.3443 0.3670 0.3839 0.6464 0.7160 0.7867 0.7987 1 FE1 1s -0.0040 0.0020 0.0190 -0.0137 0.0900 0.0346 0.0315 -0.0030 0.0037 -0.0061 2 FE1 1s -0.0025 -0.0013 0.0394 -0.0244 0.1635 0.0613 0.0930 -0.0069 -0.0029 -0.0002 3 FE1 1s -0.0377 0.0299 0.0624 -0.0621 0.3966 0.1589 -0.0021 -0.0092 0.0647 -0.0741 4 FE1 1s 0.5027 -0.3933 -0.0571 0.3738 -2.5340 -1.7947 0.3573 0.0547 -0.8673 -0.4286 5 FE1 1s -2.4940 3.1764 0.9715 2.0137 -3.6984 12.5979 1.8927 -0.3124 3.3694 3.0128 6 FE1 1s -0.0811 0.1907 -0.3014 0.1939 -0.3184 0.7612 -0.0670 -0.0384 0.0677 0.0183 7 FE1 2px 0.0013 -0.0014 0.0000 -0.0177 -0.0032 0.0042 0.0022 0.0040 -0.0139 0.0050 8 FE1 2px 0.0091 -0.0105 -0.0001 -0.1297 -0.0231 0.0309 0.0161 0.0302 -0.1040 0.0372 9 FE1 2px 0.0346 -0.0032 0.0010 -0.1362 -0.0257 0.0234 -0.0081 -0.0170 0.0653 -0.0262 10 FE1 2px -0.9931 -0.6704 -0.0580 2.1982 0.4367 -0.3801 0.0744 0.3679 -0.2719 0.1107 11 FE1 2px 0.0650 0.4670 -0.0478 1.0561 0.2252 -0.5599 -0.1095 -0.3423 0.4020 -0.1462 12 FE1 2pz -0.0017 0.0015 -0.0033 0.0030 -0.0169 0.0056 0.0127 -0.0006 -0.0078 -0.0045 13 FE1 2pz -0.0124 0.0110 -0.0243 0.0220 -0.1237 0.0410 0.0944 -0.0045 -0.0582 -0.0335 14 FE1 2pz -0.0111 0.0104 -0.0412 0.0341 -0.1721 -0.0065 -0.0662 0.0075 0.0319 0.0818 15 FE1 2pz 0.0257 -0.0777 1.4783 -0.6724 3.3033 0.3198 0.4714 -0.0935 0.3957 -0.1631 16 FE1 2pz 0.4626 -0.7169 0.1027 -0.5708 0.9311 -2.9764 -0.5109 0.1135 -0.6037 -0.7096 17 FE1 3d0 -0.0081 0.0214 -0.0600 0.0264 -0.0546 0.0618 -0.1477 0.0163 0.0857 0.3247 18 FE1 3d0 -0.0013 0.0192 -0.0844 0.0037 0.0220 0.0257 0.2031 -0.0219 -0.1186 -0.4809 19 FE1 3d0 0.4636 -0.8688 -0.6828 -0.1871 -1.0889 -2.9339 -1.2567 0.2444 -0.9965 0.1789 20 FE1 3d1+ 0.0835 0.0120 0.0047 0.0139 -0.0011 0.0036 -0.0111 -0.0252 0.1554 -0.0873 21 FE1 3d1+ 0.0848 -0.0040 0.0010 0.0540 0.0151 -0.0179 0.0554 0.0903 -0.4802 0.2179 22 FE1 3d1+ -1.6473 0.8673 -0.1136 -2.3264 -0.3055 -0.1047 -0.1306 -0.5104 0.7614 -0.2849 23 FE1 3d2+ 0.0700 -0.0717 -0.0035 -0.0049 -0.0102 0.0002 0.0013 0.0545 -0.0229 -0.0064 24 FE1 3d2+ 0.1013 -0.0822 0.0059 -0.0054 -0.0090 0.0383 -0.0251 -0.1123 0.1732 -0.0248 25 FE1 3d2+ -2.2341 1.9544 -0.0258 0.5525 0.3150 -0.5709 0.0385 -0.2941 -0.1555 -0.0410 26 FE1 4f0 0.0004 -0.0006 -0.0028 -0.0007 0.0020 -0.0013 -0.0037 0.0005 0.0009 0.0045 27 FE1 4f1+ -0.0002 0.0004 -0.0003 -0.0032 -0.0005 -0.0007 -0.0005 0.0006 0.0017 -0.0014 28 FE1 4f2+ -0.0003 0.0013 0.0002 0.0038 0.0010 -0.0005 0.0003 0.0007 -0.0008 0.0000 29 FE1 4f3+ 0.0010 -0.0007 0.0006 -0.0005 0.0031 -0.0001 0.0004 -0.0001 -0.0003 -0.0011 30 FE2 1s 0.0059 0.0013 -0.0967 0.0005 -0.0016 -0.0218 0.0117 0.0015 -0.0046 0.0021 31 FE2 1s 0.0111 0.0047 -0.2036 -0.0011 -0.0010 -0.0596 0.0752 0.0030 0.0157 0.0413 32 FE2 1s 0.0263 -0.0043 -0.3385 0.0107 -0.0161 -0.0222 -0.1811 0.0077 -0.1335 -0.1508 33 FE2 1s -0.1654 0.2358 2.6574 0.1049 -0.1661 0.7788 1.8303 -0.1756 0.9363 0.3425 34 FE2 1s 2.2510 -3.1253 -0.8486 -2.1016 3.5787 -12.4725 -2.2953 0.3588 -3.4490 -2.9906 35 FE2 1s 0.1042 -0.1858 0.0748 -0.1976 0.5520 -0.7338 -0.1399 0.0389 -0.0516 -0.0304 36 FE2 2px -0.0096 -0.0113 -0.0004 0.0128 0.0029 -0.0014 0.0000 -0.0187 -0.0043 0.0012 37 FE2 2px -0.0712 -0.0843 -0.0028 0.0953 0.0218 -0.0104 -0.0003 -0.1423 -0.0329 0.0093 38 FE2 2px -0.0469 -0.0394 -0.0005 0.0650 0.0117 -0.0057 0.0018 0.0955 0.0207 -0.0076 39 FE2 2px 0.7461 0.3016 0.0089 -1.9519 -0.4280 0.3812 -0.0624 -0.4185 0.2199 -0.0551 40 FE2 2px 0.7681 0.8250 0.0304 -0.6909 -0.1164 -0.0445 0.0379 0.6542 -0.1012 0.0761 41 FE2 2pz -0.0003 0.0023 -0.0119 0.0028 -0.0024 0.0152 -0.0240 0.0009 -0.0072 -0.0018 42 FE2 2pz -0.0021 0.0174 -0.0886 0.0209 -0.0176 0.1138 -0.1816 0.0070 -0.0551 -0.0139 43 FE2 2pz 0.0063 0.0077 -0.1431 0.0127 -0.0314 0.0065 0.0938 -0.0048 0.0126 -0.0270 44 FE2 2pz -0.1104 -0.0743 3.1557 -0.4333 1.4479 -0.4290 0.4599 -0.0741 0.3424 -0.1353 45 FE2 2pz 0.5417 -0.7590 -0.0991 -0.5573 1.2233 -2.9769 -0.0581 0.0659 -0.3030 -0.1352 46 FE2 3d0 0.0152 -0.0191 0.0710 -0.0227 0.1119 -0.1035 -0.1338 0.0252 0.1230 0.3722 47 FE2 3d0 0.0146 -0.0049 -0.0696 0.0042 0.0006 0.0686 0.2547 -0.0525 -0.2733 -0.8081 48 FE2 3d0 -0.7844 0.7717 1.9178 0.1011 -0.1180 3.0264 0.4452 -0.0948 1.4565 1.7482 49 FE2 3d1+ 0.0146 -0.0492 0.0057 -0.0140 -0.0074 0.0398 -0.0040 -0.1939 -0.1033 0.1153 50 FE2 3d1+ -0.0185 -0.0288 0.0021 0.0416 0.0067 0.0124 0.0146 0.6484 0.2845 -0.2577 51 FE2 3d1+ -0.4362 1.6089 -0.1692 -1.8064 -0.1653 -0.7272 -0.0866 -1.0626 -0.1607 0.1994 52 FE2 3d2+ -0.0429 -0.0181 -0.0157 -0.0123 0.0058 -0.0718 -0.0100 -0.0458 0.1088 -0.1582 53 FE2 3d2+ -0.0458 0.0033 0.0021 0.0082 -0.0069 0.0679 0.0254 0.2456 -0.2038 0.3319 54 FE2 3d2+ 1.7833 0.3580 0.2662 -0.0266 -0.1431 0.8590 0.0276 -0.0702 0.0155 -0.2782 55 FE2 4f0 0.0004 0.0000 0.0000 0.0003 -0.0042 -0.0028 0.0009 -0.0002 -0.0029 -0.0044 56 FE2 4f1+ 0.0001 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 0.0010 -0.0008 57 FE2 4f2+ -0.0023 -0.0027 -0.0003 0.0019 0.0003 0.0001 0.0000 0.0014 -0.0004 0.0004 58 FE2 4f3+ -0.0003 0.0003 -0.0029 0.0002 -0.0002 0.0008 0.0003 -0.0003 0.0001 -0.0001 59 H1 1s 0.0500 0.0248 -0.0376 -0.0119 0.0097 -0.0147 0.0822 0.0727 0.0961 -0.1392 60 H1 1s 0.7319 0.7788 -1.0263 0.0128 1.0335 0.1102 -0.3417 -0.0847 -0.1062 0.2610 61 H23 1s -0.0544 -0.0296 -0.0683 -0.0065 0.0244 0.0707 0.1815 -0.0969 -0.1675 -0.0894 62 H23 1s -0.6352 -0.7210 -2.1248 -0.4101 1.9440 0.8304 -0.7072 0.1486 0.2227 0.1515 63 O1 1s 0.0361 0.0592 0.0101 0.0370 -0.0208 -0.0293 -0.0190 0.0155 0.0110 0.0052 64 O1 1s -0.4563 -0.9386 0.0700 -0.3923 -0.0988 0.1783 -0.0251 0.1425 0.1537 -0.1726 65 O1 2px -0.0477 -0.0615 0.1526 0.0114 -0.1793 -0.0600 0.0749 0.0494 0.0460 -0.0611 66 O1 2px -0.1287 -0.1029 0.4777 0.1188 -0.4987 -0.1205 0.0103 0.0842 0.0965 0.0611 67 O1 2px -1.0822 -1.9997 0.9954 -0.4461 -1.1533 0.2061 0.2556 0.0474 0.0603 0.1072 68 O1 2pz 0.0850 0.0270 0.1108 -0.1611 0.0625 0.0332 0.0084 0.0540 -0.0260 0.0288 69 O1 2pz 0.2346 0.0796 0.2495 -0.5235 0.1378 0.0167 0.0573 0.0404 0.0598 0.0093 70 O1 2pz 2.3819 -1.4411 -0.8306 -0.7405 -0.0706 -2.4722 -0.7916 0.6349 -1.4720 -0.9576 71 O1 3d0 -0.0037 0.0074 0.0022 0.0032 0.0052 0.0046 -0.0237 -0.0010 0.0039 0.0478 72 O1 3d1+ -0.0003 0.0022 0.0102 -0.0093 0.0133 -0.0019 0.0087 0.0226 -0.0031 0.0063 73 O1 3d2+ -0.0010 -0.0049 0.0030 -0.0053 -0.0091 -0.0009 0.0229 0.0166 0.0201 -0.0447 74 O23 1s -0.0390 -0.0615 0.0081 -0.0228 -0.0606 -0.0282 -0.0381 -0.0084 -0.0099 0.0235 75 O23 1s 0.4828 0.9269 0.2501 0.3797 0.0833 -0.1864 0.0048 -0.1467 -0.2686 -0.1591 76 O23 2px -0.1060 -0.0262 -0.1579 -0.0536 0.1730 0.1042 -0.0638 -0.0919 -0.1630 0.1389 77 O23 2px -0.2238 0.0514 -0.4727 -0.0881 0.5060 0.2161 -0.0247 0.1517 0.2509 -0.2284 78 O23 2px -1.2644 -0.6947 -0.9232 -0.4934 0.8799 1.2102 -0.2101 -0.2719 -0.2433 -0.2368 79 O23 2py 0.0334 -0.0387 -0.2787 -0.0277 0.3027 0.0907 -0.1610 0.1243 0.1817 -0.0609 80 O23 2py 0.0953 -0.1053 -0.8492 -0.0319 0.8821 0.2395 -0.0234 -0.0070 -0.1020 -0.0889 81 O23 2py -0.4312 -1.8053 -1.9974 -0.5979 1.6068 0.5110 -0.4580 0.2085 0.1459 -0.1409 82 O23 2pz -0.0894 -0.0522 0.2215 0.1119 0.2148 0.0039 0.0133 -0.0512 0.0410 -0.0068 83 O23 2pz -0.2449 -0.1571 0.5053 0.3666 0.5360 -0.1081 0.1125 -0.0432 0.1211 0.0212 84 O23 2pz -0.3222 -1.1399 -2.2316 -0.3133 0.7172 -7.7270 -1.7406 -0.2825 -2.4395 -2.0331 85 O23 3d2- 0.0074 0.0105 0.0055 0.0105 -0.0110 -0.0072 0.0416 -0.0095 -0.0210 -0.0575 86 O23 3d1- -0.0087 0.0121 -0.0173 -0.0077 -0.0280 0.0066 -0.0091 0.0377 -0.0277 0.0001 87 O23 3d0 0.0065 -0.0073 0.0003 -0.0030 0.0088 -0.0084 -0.0495 0.0090 0.0299 0.0609 88 O23 3d1+ 0.0130 -0.0086 -0.0072 0.0147 -0.0156 0.0169 -0.0079 -0.0150 -0.0057 0.0113 89 O23 3d2+ 0.0130 0.0118 -0.0052 0.0075 0.0098 -0.0160 -0.0271 0.0306 0.0585 -0.0131 90 N12 1s 0.0112 0.0204 -0.0052 0.0493 -0.0094 -0.0170 0.0535 0.0194 -0.0959 0.0190 91 N12 2px 0.0854 -0.0598 -0.0194 0.0546 -0.0500 -0.0746 -0.2136 0.0019 0.1275 0.0166 92 N12 2px 1.1945 -1.1568 0.1102 -0.1054 0.1680 -0.2297 0.1692 0.3000 -0.7349 0.1566 93 N12 2py -0.0476 0.0495 -0.0381 0.0414 -0.1029 -0.1495 -0.4337 -0.1041 0.5382 -0.0975 94 N12 2py -1.0848 0.3015 0.1258 -0.3030 0.4473 -0.9414 0.1787 0.0981 -0.7924 0.0373 95 N12 2pz 0.0703 0.0241 -0.0268 0.0869 -0.0623 -0.0403 -0.2207 -0.0985 0.3383 -0.1027 96 N12 2pz 0.3788 -0.2204 0.0152 0.4271 0.3930 0.7374 0.7811 0.1521 -0.5716 -0.0012 97 N3 1s -0.0069 -0.0247 -0.0057 -0.0448 -0.0225 0.0039 0.0071 -0.0234 0.0607 -0.0243 98 N3 2px -0.0267 0.0354 0.0205 0.0183 0.0525 0.0701 0.1300 -0.0769 0.1585 -0.0904 99 N3 2px -0.6650 0.2307 -0.1191 0.0611 -0.1307 0.3777 0.1178 0.1292 -0.2543 0.2007 100 N3 2pz -0.0568 -0.0176 -0.0386 -0.0746 -0.0516 -0.0847 -0.1002 0.1586 -0.3296 0.1263 101 N3 2pz -0.3265 0.5447 0.0002 -0.2720 0.2068 0.2401 0.3275 -0.3684 0.6268 -0.3342 102 N45 1s 0.0158 0.0432 0.0222 -0.0293 -0.0019 -0.0201 0.0766 -0.0884 0.0247 0.0389 103 N45 2px -0.0343 0.0289 0.0857 -0.0430 -0.0121 0.1318 -0.3140 0.0164 -0.1330 -0.0828 104 N45 2px -0.8143 -0.0064 -0.2400 -0.1749 -0.2083 0.1708 0.3654 -0.7284 0.2490 0.5026 105 N45 2py 0.0224 0.0517 0.1682 0.0244 -0.0027 0.2681 -0.5358 0.4893 -0.1330 -0.2501 106 N45 2py 0.4756 -0.1133 -0.1043 0.2719 -0.4243 1.3367 0.6907 -0.5377 0.5958 0.6326 107 N45 2pz -0.0042 -0.0815 -0.1022 0.0064 -0.0165 -0.0252 0.2946 -0.3178 0.1448 0.1801 108 N45 2pz 0.0429 0.0284 0.5785 0.3301 -0.1006 1.0054 -0.6713 0.6716 -0.0511 -0.0381 109 N6 1s -0.0203 -0.0400 0.0112 0.0266 0.0028 0.0031 0.0420 0.0827 0.0340 0.0146 110 N6 2px 0.0491 0.0158 -0.0870 -0.0256 -0.0109 -0.0831 0.3362 0.4044 0.2189 0.0978 111 N6 2px 0.3140 -0.4939 0.1429 -0.0571 0.1665 -0.3386 -0.4223 -0.7426 -0.4210 -0.4021 112 N6 2pz -0.0053 0.0881 -0.0496 -0.0319 -0.0079 -0.0331 0.1559 0.2979 0.0893 0.0953 113 N6 2pz -0.3977 0.2793 0.2148 -0.3398 -0.0889 0.2221 -0.3962 -0.6627 -0.1273 0.0308 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8305 0.8901 0.9918 1.0920 1.1531 1.1752 1.2110 1.2143 1.2461 1.2717 1 FE1 1s 0.0008 0.0012 -0.0020 -0.0020 0.0156 -0.0023 -0.0108 -0.0400 0.0009 -0.0226 2 FE1 1s -0.0539 -0.0310 -0.0114 -0.0061 0.0390 -0.0033 -0.0245 -0.0995 -0.0009 -0.0535 3 FE1 1s 0.2499 0.1566 0.0246 0.0006 0.0468 -0.0116 -0.0390 -0.1023 0.0168 -0.0723 4 FE1 1s -1.3999 -1.2127 -0.1505 0.0252 -0.9902 -0.1405 0.3438 0.8878 -0.0168 0.1864 5 FE1 1s 3.0589 4.0285 0.4527 0.0139 -0.8686 0.0023 0.1371 1.9454 0.2032 1.7295 6 FE1 1s -0.1049 -0.0503 0.0072 -0.0157 0.1573 -0.1235 -0.0274 -0.1693 -0.0353 0.1563 7 FE1 2px -0.0027 0.0122 0.0009 0.0030 0.0015 -0.0008 0.0053 -0.0018 -0.0002 0.0045 8 FE1 2px -0.0205 0.0918 0.0067 0.0230 0.0117 -0.0061 0.0407 -0.0138 -0.0011 0.0345 9 FE1 2px -0.0019 -0.0438 -0.0009 -0.0104 -0.0024 -0.0089 -0.0249 0.0126 0.0056 -0.0286 10 FE1 2px 0.1515 -0.1126 -0.2061 0.1229 -0.1078 0.2716 -0.1857 -0.0769 0.1429 -0.0210 11 FE1 2px 0.1237 -0.4344 0.1340 -0.0041 0.0646 -0.2250 0.2081 0.1000 -0.2545 0.0310 12 FE1 2pz -0.0157 -0.0117 -0.0021 -0.0001 -0.0012 0.0038 0.0021 0.0037 -0.0021 0.0012 13 FE1 2pz -0.1173 -0.0879 -0.0158 -0.0006 -0.0090 0.0287 0.0158 0.0281 -0.0161 0.0093 14 FE1 2pz -0.0031 0.0241 0.0060 0.0019 -0.0132 -0.0086 0.0090 0.0501 0.0075 0.0358 15 FE1 2pz 0.7826 0.4850 0.0679 -0.0402 0.7926 -0.1130 -0.3988 -1.3946 0.0509 -0.6773 16 FE1 2pz 0.1442 -0.2618 -0.0384 0.0256 0.0449 0.1910 -0.0643 -0.2665 -0.0651 -0.3474 17 FE1 3d0 -0.1941 -0.0222 -0.0035 -0.0068 0.0143 -0.0725 -0.0950 -0.3525 0.0004 -0.1656 18 FE1 3d0 0.3125 0.0464 0.0077 0.0181 -0.1318 0.1419 0.2352 0.8708 -0.0008 0.4196 19 FE1 3d0 -1.5062 -1.0654 -0.1661 0.0222 0.1323 0.3533 -0.0709 -0.4444 -0.1907 -0.3630 20 FE1 3d1+ -0.0515 0.0286 -0.3054 -0.0690 -0.1099 0.2825 -0.0618 -0.0519 -0.1285 -0.0054 21 FE1 3d1+ 0.0741 0.0524 0.6288 0.1129 0.2452 -0.6278 0.0968 0.1198 0.2973 -0.0294 22 FE1 3d1+ -0.0823 -0.4045 -0.7759 -0.2786 0.0260 -0.0526 0.2449 0.0397 0.0424 -0.2784 23 FE1 3d2+ -0.0370 0.1170 -0.4108 -0.2289 0.0961 -0.2369 0.0422 0.0608 0.1314 -0.0682 24 FE1 3d2+ 0.0931 -0.3047 0.8625 0.5185 -0.2132 0.5239 -0.0734 -0.1309 -0.3336 0.2078 25 FE1 3d2+ -0.2162 0.2285 -1.1520 -0.6559 0.1270 -0.2978 0.1237 0.0671 0.5162 -0.5691 26 FE1 4f0 -0.0034 -0.0017 -0.0003 0.0002 -0.0025 0.0006 0.0020 0.0065 -0.0002 0.0025 27 FE1 4f1+ -0.0011 0.0008 -0.0007 0.0013 0.0005 -0.0012 0.0002 0.0000 -0.0004 -0.0005 28 FE1 4f2+ -0.0003 0.0014 -0.0018 0.0009 -0.0008 0.0024 0.0014 -0.0012 -0.0012 0.0012 29 FE1 4f3+ 0.0002 -0.0004 0.0002 0.0000 0.0003 -0.0012 -0.0005 -0.0030 0.0004 -0.0028 30 FE2 1s -0.0149 -0.0149 -0.0033 0.0011 -0.0099 0.0105 0.0168 0.0547 -0.0011 0.0216 31 FE2 1s -0.0312 -0.0270 -0.0083 0.0031 -0.0263 0.0311 0.0490 0.1619 0.0034 0.0485 32 FE2 1s -0.0701 -0.0871 -0.0085 0.0011 -0.0138 0.0132 0.0173 0.0456 -0.0327 0.0935 33 FE2 1s 1.0113 0.7925 0.1266 -0.0208 -0.4392 -0.6021 -0.2121 -0.7021 0.2362 -0.5756 34 FE2 1s -2.9190 -3.8220 -0.4599 0.0016 0.4186 -0.1091 -0.2114 -2.1854 -0.3316 -1.5931 35 FE2 1s 0.1129 0.0325 -0.0011 0.0113 0.0545 0.1815 0.0400 0.2309 0.0765 -0.1955 36 FE2 2px -0.0019 0.0071 -0.0061 0.0047 0.0002 0.0013 0.0070 -0.0013 -0.0045 0.0040 37 FE2 2px -0.0147 0.0539 -0.0469 0.0361 0.0013 0.0104 0.0544 -0.0103 -0.0345 0.0314 38 FE2 2px 0.0113 -0.0406 0.0261 -0.0556 -0.0054 0.0004 -0.0480 0.0043 0.0395 -0.0209 39 FE2 2px -0.0933 0.0578 0.0938 0.5416 -0.0141 0.0712 -0.0420 -0.0308 0.1391 -0.0178 40 FE2 2px 0.1766 -0.2171 0.1638 -0.2921 0.0111 -0.0679 -0.1753 0.1247 -0.4830 -0.0985 41 FE2 2pz -0.0099 -0.0057 -0.0006 0.0001 -0.0031 -0.0003 0.0005 0.0014 0.0002 -0.0008 42 FE2 2pz -0.0758 -0.0435 -0.0047 0.0009 -0.0245 -0.0025 0.0036 0.0107 0.0019 -0.0068 43 FE2 2pz 0.0456 0.0153 0.0021 0.0010 -0.0078 0.0117 0.0211 0.0724 -0.0080 0.0577 44 FE2 2pz 0.6599 0.4061 0.0569 -0.0286 0.0982 -0.4898 -0.4043 -1.4801 0.1210 -0.8560 45 FE2 2pz -0.3671 -0.5259 -0.0585 0.0025 0.1080 0.1041 0.0205 -0.0615 0.1661 -0.6998 46 FE2 3d0 -0.1307 -0.0028 -0.0069 0.0064 -0.1479 0.0104 0.0637 0.2188 -0.0136 0.1280 47 FE2 3d0 0.2876 -0.0196 0.0113 -0.0190 0.3429 -0.0745 -0.1906 -0.6849 0.0346 -0.3959 48 FE2 3d0 0.8703 1.3800 0.1539 -0.0075 0.0447 -0.0602 -0.1066 -0.0176 -0.0840 0.7205 49 FE2 3d1+ 0.1629 -0.1825 0.0596 -0.3948 -0.0587 0.1164 -0.0165 -0.0387 0.0845 -0.0405 50 FE2 3d1+ -0.3381 0.3747 -0.1110 0.9733 0.1384 -0.2769 0.0297 0.1086 -0.2482 0.1052 51 FE2 3d1+ 0.3585 -0.6911 -0.3021 -0.2720 -0.0245 0.0536 0.5578 -0.1450 0.2940 -0.3158 52 FE2 3d2+ -0.2689 0.2748 0.2303 -0.2347 -0.0156 0.0281 -0.0929 0.0047 0.0493 0.0060 53 FE2 3d2+ 0.6359 -0.7097 -0.5345 0.5708 0.0431 -0.0762 0.2364 -0.0021 -0.1756 -0.0217 54 FE2 3d2+ -0.8000 1.4074 0.5001 -0.1438 -0.0289 0.0646 -0.8399 0.1114 0.0050 0.0809 55 FE2 4f0 -0.0002 -0.0018 -0.0004 0.0006 -0.0023 0.0012 0.0029 0.0082 -0.0001 0.0037 56 FE2 4f1+ -0.0001 -0.0008 -0.0016 -0.0037 -0.0010 0.0020 0.0003 -0.0008 -0.0016 -0.0027 57 FE2 4f2+ 0.0008 -0.0019 0.0016 -0.0036 0.0002 -0.0014 -0.0031 0.0011 0.0002 -0.0008 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0006 0.0016 0.0043 0.0004 0.0024 59 H1 1s 0.0236 -0.1128 -0.0898 0.2790 -0.7907 0.0531 -0.3169 -0.1982 0.7070 -0.2533 60 H1 1s 0.1269 -0.0761 0.3489 -0.8121 1.4853 -0.2881 0.6593 0.4246 -1.5111 0.5889 61 H23 1s 0.0579 0.1479 0.0734 -0.2513 -1.1402 -0.8984 0.3373 0.0532 -0.6546 0.0714 62 H23 1s -0.1615 0.1467 -0.3242 0.7692 1.9753 1.9297 -0.7177 -0.2369 1.2843 -0.0462 63 O1 1s -0.0051 -0.0150 -0.0316 0.1273 -0.0271 0.0601 -0.0157 -0.0278 0.0155 -0.0033 64 O1 1s 0.0929 -0.1078 0.0104 0.0305 -0.2156 -0.0201 -0.0602 -0.0722 0.2562 0.0076 65 O1 2px -0.0332 0.0030 -0.0579 0.0209 0.2343 0.0551 0.0280 0.0778 -0.2907 0.0525 66 O1 2px -0.0363 -0.0105 -0.0952 0.3915 -0.2314 0.1268 0.0097 -0.1130 0.1171 -0.0093 67 O1 2px -0.1150 0.0720 -0.2543 0.7873 -0.9069 0.4001 -0.3878 -0.4102 1.0257 -0.2326 68 O1 2pz 0.0178 -0.0003 -0.0897 0.0719 0.0188 -0.0758 0.0869 0.1170 0.0229 0.1983 69 O1 2pz 0.1228 0.1285 0.0161 0.1923 0.1433 -0.2095 -0.0700 -0.1828 0.0067 -0.4295 70 O1 2pz -1.5753 -0.8883 0.4637 0.1219 0.0381 0.2156 -0.3735 -0.5138 -0.2197 0.2303 71 O1 3d0 0.0040 -0.0183 0.0207 0.0079 0.0396 -0.0035 0.0199 0.0041 -0.0750 0.0261 72 O1 3d1+ 0.0180 0.0159 -0.0132 0.0488 0.0364 -0.0743 0.0106 -0.0191 0.0184 -0.0243 73 O1 3d2+ 0.0065 -0.0144 -0.0244 0.0555 -0.1114 0.0169 -0.0553 -0.0216 0.0875 -0.0341 74 O23 1s -0.0167 -0.0039 0.0316 -0.1265 0.0186 -0.0845 0.0149 0.0200 -0.0058 -0.0220 75 O23 1s 0.1493 0.1832 -0.0021 -0.0188 -0.3488 -0.2295 0.0542 -0.0090 -0.2770 -0.0172 76 O23 2px 0.1010 -0.0337 0.1378 0.1012 -0.1792 -0.1951 -0.0318 0.0246 -0.0415 -0.0401 77 O23 2px -0.0391 -0.0033 -0.1965 0.0326 0.1070 0.2386 -0.0140 -0.0159 -0.0884 0.0988 78 O23 2px -0.6445 1.4103 -0.6422 0.1859 0.5039 0.7680 -0.4998 -0.1675 1.1222 -0.4037 79 O23 2py -0.0907 0.0841 -0.1462 -0.0238 -0.3573 -0.2021 0.0318 -0.0252 -0.2410 -0.0676 80 O23 2py 0.1659 0.0059 0.0062 0.4263 0.2079 0.3629 0.0480 -0.0343 0.0519 0.1817 81 O23 2py 0.4684 -0.7461 0.0956 0.7651 0.9337 0.9795 -0.1420 -0.0777 0.5511 0.1045 82 O23 2pz -0.0329 0.0028 0.0845 -0.0718 -0.0828 0.1233 -0.0036 0.2154 -0.0920 0.2198 83 O23 2pz 0.3040 0.1875 0.0273 -0.1927 0.0482 0.1468 -0.1605 -0.5792 0.1603 -0.4931 84 O23 2pz -2.6380 -3.7632 -1.0191 -0.1293 0.3371 -0.2626 0.4492 -0.8629 -0.2648 -1.0047 85 O23 3d2- -0.0009 0.0453 -0.0138 -0.0480 -0.1317 -0.1165 0.0475 0.0178 -0.0803 0.0126 86 O23 3d1- -0.0372 0.0032 0.0259 0.0579 0.0072 -0.0404 0.0282 0.0721 0.0052 0.0411 87 O23 3d0 -0.0451 0.0199 -0.0193 -0.0091 0.0567 0.0436 -0.0299 -0.0272 0.0666 -0.0179 88 O23 3d1+ 0.0103 -0.0283 -0.0819 0.0008 0.0042 -0.0246 0.0269 0.0441 0.0090 0.0148 89 O23 3d2+ -0.0618 0.0412 -0.0701 0.0201 0.0794 0.0602 -0.0429 0.0017 0.0260 -0.0103 90 N12 1s -0.0806 -0.0131 -0.0111 -0.0030 -0.0037 0.0115 -0.0008 0.0010 0.0049 -0.0032 91 N12 2px 0.2929 0.1170 0.1772 0.0753 0.1116 -0.2531 -0.2751 0.0456 0.0792 -0.1140 92 N12 2px -0.4268 -0.1556 0.2084 0.1094 0.0749 0.1098 0.1131 -0.1746 -0.1550 0.1023 93 N12 2py 0.5151 0.1237 -0.0654 -0.0844 0.0638 -0.0952 0.2045 -0.2304 -0.0923 0.1102 94 N12 2py -0.8483 -0.4210 -0.4197 -0.1502 0.1838 0.0254 -0.1298 -0.1327 0.2841 -0.4239 95 N12 2pz 0.2928 0.0563 0.1155 0.0226 -0.0773 -0.0787 -0.0083 0.3296 0.1181 -0.0288 96 N12 2pz -0.4951 -0.0983 0.0361 0.0120 -0.0165 -0.1158 -0.0235 -0.1448 0.0397 0.1646 97 N3 1s -0.0304 -0.0701 0.0025 0.0018 0.0068 -0.0192 0.0090 0.0096 -0.0031 0.0046 98 N3 2px -0.1470 -0.2656 -0.0955 -0.0218 -0.1217 0.2098 0.0994 0.0276 -0.2341 0.1080 99 N3 2px 0.3073 0.4488 -0.0968 -0.0822 0.0281 -0.2915 -0.0018 0.1572 0.3611 -0.0705 100 N3 2pz 0.2224 0.4259 -0.0650 0.0225 -0.1887 0.4022 -0.0391 -0.0819 -0.1741 0.0510 101 N3 2pz -0.3364 -0.7625 -0.0937 -0.0741 0.1287 -0.4523 0.1770 0.1418 0.0770 -0.0313 102 N45 1s 0.0151 0.0531 -0.0085 0.0171 0.0055 0.0010 0.0018 -0.0062 0.0183 -0.0052 103 N45 2px -0.0200 -0.1737 -0.0061 -0.0510 -0.0002 -0.0501 -0.7021 0.4833 -0.5414 -0.6847 104 N45 2px 0.3455 0.0524 -0.0675 -0.0634 0.0129 0.1144 0.8370 -0.2872 0.5831 0.7366 105 N45 2py -0.1365 -0.1724 0.1805 -0.2264 -0.0817 0.2379 0.7025 0.1044 0.2955 -0.2770 106 N45 2py 0.0885 1.0186 0.1438 0.1247 0.0602 0.0076 -0.7244 0.1872 -0.0951 0.4931 107 N45 2pz 0.0302 0.2606 -0.0066 0.2216 0.0300 0.2275 0.4806 0.4545 0.1393 -0.8527 108 N45 2pz -0.1307 -0.0480 0.0793 -0.1013 0.0516 -0.2072 -0.4932 -0.4131 -0.4138 1.1064 109 N6 1s 0.0256 -0.0103 0.0134 -0.0175 0.0017 -0.0003 -0.0079 0.0035 -0.0099 -0.0079 110 N6 2px 0.1315 -0.0280 0.1826 -0.2313 -0.0079 0.0090 0.1380 -0.1927 -0.2274 -0.2246 111 N6 2px -0.3834 0.0217 -0.0179 0.0806 -0.0506 0.0301 -0.1704 -0.0632 0.3351 0.1332 112 N6 2pz 0.1063 -0.0550 0.0224 -0.2176 0.0095 0.0681 -0.3381 0.3198 0.2717 0.1819 113 N6 2pz -0.1018 -0.0044 -0.0943 0.0967 0.0137 -0.0245 0.3429 -0.3513 -0.1082 -0.0302 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2771 1.2957 1.3203 1.3257 1.3795 1.4157 1.4454 1.4583 1.6337 2.1075 1 FE1 1s -0.0291 0.0033 0.0027 -0.0045 -0.0069 0.0000 -0.0020 -0.0007 0.0239 0.0332 2 FE1 1s -0.0743 0.0051 -0.0044 0.0062 -0.0257 -0.0039 -0.0351 -0.0041 0.0207 0.1404 3 FE1 1s -0.0680 0.0238 0.0592 -0.0955 0.0218 0.0198 0.1549 0.0108 0.2729 -0.1544 4 FE1 1s 0.0982 -0.0935 -0.3505 0.5314 -0.0557 -0.0624 -0.8622 -0.0504 -1.6929 0.5974 5 FE1 1s 2.1027 -0.3229 -0.0816 0.3900 0.5574 0.2511 4.7745 0.3804 0.2515 3.3528 6 FE1 1s 0.2294 -0.0417 -0.1584 0.2224 0.0607 0.0101 0.1891 0.0131 0.1151 0.3829 7 FE1 2px -0.0007 -0.0003 -0.0068 -0.0028 0.0078 0.0372 -0.0046 -0.0026 0.0001 0.0004 8 FE1 2px -0.0051 -0.0022 -0.0520 -0.0212 0.0595 0.2859 -0.0354 -0.0193 0.0011 0.0031 9 FE1 2px 0.0040 -0.0159 0.0663 0.0264 -0.0341 -0.2467 0.0335 -0.0335 -0.0010 -0.0038 10 FE1 2px 0.1048 0.0876 -0.2939 -0.0991 -0.0845 0.4954 -0.1290 1.1610 0.0147 0.0057 11 FE1 2px -0.1636 0.4012 0.1978 0.0845 -0.2627 0.1036 -0.0153 -0.1940 -0.0118 -0.0044 12 FE1 2pz -0.0010 -0.0003 0.0016 -0.0024 -0.0042 0.0017 0.0165 0.0002 0.0170 0.0101 13 FE1 2pz -0.0076 -0.0021 0.0124 -0.0186 -0.0320 0.0131 0.1273 0.0015 0.1318 0.0799 14 FE1 2pz 0.0544 -0.0076 -0.0233 0.0370 0.0291 -0.0096 -0.0804 0.0006 -0.2010 -0.0642 15 FE1 2pz -0.7180 0.1486 0.2012 -0.3665 -0.0092 0.0522 0.3138 0.0121 1.0926 -0.9535 16 FE1 2pz -0.4470 0.1218 0.4124 -0.6157 -0.1640 -0.0563 -0.9209 -0.0684 -0.1860 -1.1236 17 FE1 3d0 -0.1970 0.0346 0.0552 -0.0866 -0.0299 -0.0181 -0.2130 -0.0152 0.0901 -0.0291 18 FE1 3d0 0.4948 -0.0900 -0.1332 0.2153 0.0689 0.0434 0.5456 0.0384 -0.1861 0.1705 19 FE1 3d0 -0.5441 0.1389 0.5025 -0.7464 -0.2760 -0.0328 -0.8741 -0.0774 -0.9609 0.2124 20 FE1 3d1+ 0.0227 0.2074 -0.1574 -0.0427 0.2239 0.0591 -0.0225 -0.0132 0.0038 -0.0003 21 FE1 3d1+ -0.0251 -0.5097 0.4528 0.1728 -0.4346 -0.4532 0.0995 -0.1010 -0.0084 0.0007 22 FE1 3d1+ 0.3063 0.6691 0.1254 -0.1046 0.3606 0.0560 -0.0378 -0.7080 -0.0078 -0.0106 23 FE1 3d2+ 0.0746 -0.0410 0.0087 -0.0654 -0.1391 -0.0173 0.0096 -0.0515 -0.0035 -0.0002 24 FE1 3d2+ -0.2167 0.1333 -0.0441 0.1322 0.2818 0.2544 -0.0542 0.2252 0.0080 0.0005 25 FE1 3d2+ 0.6615 0.6366 0.3969 0.1050 -0.1431 -0.3296 -0.0010 0.2800 -0.0009 -0.0036 26 FE1 4f0 0.0028 -0.0001 -0.0006 0.0005 0.0000 0.0017 0.0135 0.0005 0.0078 0.0082 27 FE1 4f1+ -0.0004 0.0005 0.0034 0.0035 -0.0028 -0.0127 0.0015 0.0021 0.0001 -0.0001 28 FE1 4f2+ -0.0008 -0.0005 0.0032 0.0026 0.0017 0.0116 -0.0021 0.0095 0.0003 0.0000 29 FE1 4f3+ -0.0032 0.0000 -0.0002 -0.0005 0.0010 0.0012 0.0090 0.0005 0.0065 0.0040 30 FE2 1s 0.0250 -0.0059 -0.0112 0.0168 -0.0022 -0.0007 -0.0047 -0.0015 0.0368 0.1665 31 FE2 1s 0.0574 -0.0158 -0.0366 0.0533 -0.0028 0.0012 0.0074 -0.0026 0.0778 0.6518 32 FE2 1s 0.1026 -0.0139 0.0066 -0.0011 -0.0229 -0.0184 -0.1210 -0.0112 0.2098 -0.4996 33 FE2 1s -0.6093 0.0764 -0.1948 0.2369 0.2580 0.0933 0.6660 0.0850 -1.5505 -0.0472 34 FE2 1s -1.9246 0.3502 0.3628 -0.7809 -0.6279 -0.2599 -4.7185 -0.3884 -0.0915 -3.8759 35 FE2 1s -0.2651 0.0360 0.0910 -0.1328 -0.0361 -0.0091 -0.1962 -0.0112 0.0501 -0.2763 36 FE2 2px -0.0040 -0.0050 -0.0070 -0.0054 0.0050 0.0467 -0.0058 -0.0055 0.0007 -0.0011 37 FE2 2px -0.0310 -0.0393 -0.0541 -0.0420 0.0388 0.3650 -0.0451 -0.0432 0.0055 -0.0089 38 FE2 2px 0.0250 0.0480 0.0672 0.0536 -0.0390 -0.3569 0.0419 0.0988 -0.0051 0.0108 39 FE2 2px 0.0979 -0.1626 -0.1769 -0.1495 0.1044 0.4660 0.0152 -1.2569 -0.0132 -0.0072 40 FE2 2px -0.1042 -0.1018 0.0769 0.0904 0.1349 0.1825 -0.0424 0.1166 0.0091 -0.0077 41 FE2 2pz -0.0012 0.0002 0.0002 -0.0005 0.0014 0.0023 0.0203 0.0015 -0.0273 -0.1249 42 FE2 2pz -0.0093 0.0016 0.0013 -0.0038 0.0107 0.0179 0.1592 0.0120 -0.2152 -1.0043 43 FE2 2pz 0.0661 -0.0115 -0.0122 0.0224 -0.0106 -0.0160 -0.1280 -0.0112 0.3042 1.2661 44 FE2 2pz -0.8820 0.1664 0.0757 -0.2040 0.1242 0.0645 0.2444 0.0381 -1.1242 -1.6469 45 FE2 2pz -0.8714 0.1029 -0.0132 -0.0429 -0.0788 -0.0401 -0.9648 -0.0670 0.0417 -1.0034 46 FE2 3d0 0.1466 -0.0225 -0.0179 0.0326 0.0078 0.0136 0.1700 0.0089 0.0559 0.0115 47 FE2 3d0 -0.4531 0.0731 0.0590 -0.1065 -0.0231 -0.0371 -0.5061 -0.0269 -0.1192 -0.0732 48 FE2 3d0 0.9499 -0.1076 0.0534 0.0064 0.1263 -0.0027 0.8882 0.0669 -0.9536 -0.1603 49 FE2 3d1+ 0.0646 0.0222 0.0447 0.0395 0.0130 -0.0373 0.0051 0.0041 -0.0003 0.0002 50 FE2 3d1+ -0.1699 -0.1275 -0.2010 -0.1695 -0.0080 0.3687 -0.0334 -0.2131 0.0010 -0.0010 51 FE2 3d1+ 0.3250 0.3530 -0.0570 -0.2070 0.1960 -0.0069 -0.0409 -0.7081 -0.0152 -0.0168 52 FE2 3d2+ 0.0211 -0.0391 -0.0369 -0.0092 -0.0586 -0.0132 0.0100 0.0377 -0.0012 0.0021 53 FE2 3d2+ -0.0707 0.0735 0.0743 -0.0075 0.2006 0.2152 -0.0497 -0.2406 0.0021 -0.0075 54 FE2 3d2+ -0.0296 -0.5968 0.2759 0.4259 -0.3265 -0.4143 0.1948 -0.2020 0.0083 0.0167 55 FE2 4f0 0.0043 -0.0004 -0.0005 0.0009 0.0013 0.0016 0.0164 0.0010 -0.0104 -0.0007 56 FE2 4f1+ 0.0015 0.0024 0.0033 0.0030 0.0019 -0.0147 0.0013 0.0020 0.0000 -0.0002 57 FE2 4f2+ 0.0012 0.0014 -0.0044 -0.0031 -0.0036 -0.0123 0.0008 0.0143 0.0001 0.0005 58 FE2 4f3+ 0.0022 -0.0004 -0.0014 0.0023 -0.0008 -0.0015 -0.0111 -0.0007 0.0084 0.0106 59 H1 1s 0.2835 -0.2078 0.0490 0.1071 -0.1655 -0.2455 0.0352 0.0381 0.2920 -0.0458 60 H1 1s -0.6393 0.4947 0.3568 -0.1653 0.3269 -0.6866 0.1021 0.0220 1.0484 -0.1372 61 H23 1s -0.4899 0.2349 -0.1215 -0.0263 0.1921 0.2574 -0.0854 -0.0460 0.5865 -0.0943 62 H23 1s 1.2303 -0.5398 0.0617 -0.3958 -0.5974 0.6526 0.1481 -0.0537 2.0853 -0.2560 63 O1 1s 0.0052 0.0095 -0.1194 -0.0457 0.0441 0.0614 -0.0438 0.0118 -0.2851 0.2685 64 O1 1s 0.0710 -0.1153 -0.0070 -0.0606 -0.0302 0.1789 -0.0655 0.0050 -0.1928 0.4857 65 O1 2px -0.0554 0.1837 0.1091 0.0337 0.0947 -0.7146 0.0992 0.0675 0.5287 -0.0742 66 O1 2px -0.0266 -0.1209 -0.4755 -0.1500 0.0645 1.5607 -0.2387 -0.1463 -1.6241 0.1273 67 O1 2px 0.4987 -0.3498 -0.2743 -0.0808 -0.0964 0.1175 -0.0246 0.0349 -0.7909 0.0548 68 O1 2pz 0.1247 0.0766 -0.0511 0.0980 -0.2161 0.0076 -0.5671 0.7573 0.0112 -0.0464 69 O1 2pz -0.3216 -0.2802 0.2018 -0.2498 0.2535 -0.0264 0.9818 -1.5009 -0.0244 0.0258 70 O1 2pz -0.6783 -0.1047 -0.1474 0.1996 -0.4678 -0.0145 -1.5017 0.3738 0.0106 -0.3767 71 O1 3d0 -0.0365 0.0282 0.0127 -0.0048 0.0325 0.0554 -0.0188 -0.0054 -0.0068 0.2333 72 O1 3d1+ -0.0249 -0.0283 0.0265 -0.0136 -0.0253 -0.0147 0.0532 -0.1203 0.0051 0.1437 73 O1 3d2+ 0.0420 -0.0122 0.0161 0.0255 -0.0063 -0.0735 0.0103 0.0095 0.0570 0.1101 74 O23 1s -0.0264 -0.0066 0.0930 0.0891 -0.0095 -0.0626 -0.0491 -0.0092 -0.5628 0.5316 75 O23 1s -0.0735 0.1312 0.0422 0.0180 0.0553 -0.1800 -0.0759 -0.0101 -0.3682 0.9586 76 O23 2px -0.0558 0.0880 -0.9244 -0.5692 -0.0637 -0.6316 0.0272 0.0271 -0.5316 0.0736 77 O23 2px 0.0379 -0.0135 1.3588 0.7905 0.1714 1.0715 -0.0509 -0.0557 1.6351 -0.1270 78 O23 2px 0.9121 -0.3554 -0.4229 -0.0933 -0.4887 -0.8252 0.2420 0.0991 0.7874 -0.0271 79 O23 2py -0.1783 0.1732 0.5514 0.5211 0.2510 -0.4585 -0.0027 0.0811 -0.9028 0.1278 80 O23 2py 0.1837 -0.1399 -1.0868 -0.9924 -0.2684 1.1802 -0.0493 -0.1916 2.7992 -0.2223 81 O23 2py 0.2178 -0.2401 -0.0701 -0.0442 0.0803 0.5983 -0.0180 -0.0300 1.3686 -0.0839 82 O23 2pz 0.3178 -0.1838 -0.0814 0.1819 0.0922 -0.2158 -0.9859 -0.8615 0.0111 -0.0942 83 O23 2pz -0.6930 0.5076 0.1272 -0.3715 -0.0475 0.3816 1.6649 1.6878 -0.0175 0.0621 84 O23 2pz -0.3542 0.2534 0.0687 -0.2805 -0.1608 -0.2696 -3.1752 -0.7680 -0.0001 -0.7863 85 O23 3d2- -0.0542 0.0258 -0.0770 -0.0495 0.0070 0.0689 -0.0148 -0.0163 0.0960 0.1854 86 O23 3d1- 0.0313 -0.0476 0.0165 0.0181 -0.0347 -0.0282 -0.0611 -0.1318 -0.0189 -0.2466 87 O23 3d0 0.0448 -0.0264 0.0053 -0.0199 -0.0378 -0.0587 -0.0061 0.0035 -0.0166 0.4677 88 O23 3d1+ 0.0282 -0.0069 0.0035 -0.0017 -0.0343 -0.0197 -0.0350 -0.0321 -0.0110 -0.1335 89 O23 3d2+ 0.0341 0.0150 -0.0799 -0.0583 -0.0051 -0.0322 0.0028 -0.0062 -0.0559 -0.1136 90 N12 1s 0.0085 -0.0106 -0.0024 0.0195 0.0122 -0.0107 0.0014 0.0077 -0.0107 0.0005 91 N12 2px 0.2085 0.9646 -0.1592 0.3941 -0.4970 0.1359 0.0460 -0.2445 0.0580 -0.0091 92 N12 2px -0.4359 -1.1299 0.0511 -0.4363 0.4864 -0.2101 -0.1164 0.0418 -0.1684 -0.0237 93 N12 2py -0.1940 -0.6484 -0.3303 0.3505 -0.0803 -0.0668 0.0500 0.0594 0.1128 -0.0148 94 N12 2py 0.1636 0.6282 0.5062 -0.2901 -0.0234 -0.0284 -0.2297 0.1372 -0.3081 -0.0469 95 N12 2pz 0.0413 0.1223 0.6227 -0.9294 0.1062 -0.0020 -0.1838 0.0223 -0.0362 -0.0078 96 N12 2pz 0.1085 -0.3703 -0.8857 1.1598 -0.1418 -0.0652 0.0042 0.1720 0.2907 -0.0915 97 N3 1s -0.0037 0.0085 -0.0130 -0.0002 -0.0027 0.0122 -0.0012 -0.0066 -0.0044 0.0001 98 N3 2px -0.2047 -0.0547 0.1030 -0.1103 -0.7289 -0.0070 0.0546 -0.1133 -0.0929 0.0116 99 N3 2px 0.3618 -0.1142 0.0290 0.1598 0.5444 -0.1263 0.0747 0.1926 0.1974 0.0236 100 N3 2pz -0.0827 -0.0230 0.1087 -0.0608 -0.2406 -0.0377 -0.0099 -0.0263 -0.0107 -0.0015 101 N3 2pz 0.1485 0.1937 -0.1773 0.3011 0.3396 0.0643 -0.0861 -0.1831 0.1398 -0.0541 102 N45 1s -0.0091 0.0024 0.0092 0.0096 -0.0006 -0.0128 0.0036 -0.0031 -0.0124 0.0023 103 N45 2px 0.1068 -0.3498 -0.0480 0.0646 -0.0615 0.1152 -0.0353 0.1356 0.0691 0.0660 104 N45 2px 0.0682 0.5712 -0.0780 -0.1496 0.1296 -0.1407 0.0984 0.0678 -0.1799 0.0907 105 N45 2py -0.1530 0.1845 -0.1123 0.0098 0.0094 -0.0115 -0.0387 -0.0391 0.1105 0.1144 106 N45 2py 0.3780 -0.4134 0.2425 0.2353 -0.0647 -0.1341 0.2981 -0.1089 -0.2889 0.1689 107 N45 2pz -0.2931 0.0252 -0.0802 0.1664 -0.0222 -0.0221 -0.1444 0.0172 0.0096 -0.0879 108 N45 2pz 0.5879 -0.1337 0.1680 -0.0870 -0.0188 0.0131 -0.0099 0.1603 -0.2380 0.0525 109 N6 1s -0.0082 -0.0020 -0.0099 -0.0062 0.0033 0.0122 -0.0022 0.0039 -0.0053 0.0006 110 N6 2px 0.3797 -0.0346 -0.0235 -0.0825 -0.0308 0.0375 -0.0003 0.0366 -0.0668 -0.0683 111 N6 2px -0.4338 0.0216 0.1136 0.1260 -0.0346 -0.1601 -0.0653 -0.0900 0.1674 -0.0848 112 N6 2pz -0.5682 0.0179 -0.0879 0.0620 0.0593 0.0174 -0.0603 -0.0164 0.0078 -0.0428 113 N6 2pz 0.8032 0.0241 0.0291 -0.1504 -0.0633 -0.0767 -0.0149 -0.1919 -0.1323 0.0211 Orbital 81 82 83 Energy 2.1958 2.2430 2.2517 1 FE1 1s 0.0004 -0.0011 -0.1276 2 FE1 1s 0.0015 -0.0042 -0.4603 3 FE1 1s -0.0015 0.0024 0.2232 4 FE1 1s -0.0113 0.0130 0.9509 5 FE1 1s 0.0953 -0.0073 3.9136 6 FE1 1s 0.0048 0.0006 0.3621 7 FE1 2px -0.0419 0.0109 -0.0005 8 FE1 2px -0.3326 0.0859 -0.0036 9 FE1 2px 0.4130 -0.0977 0.0044 10 FE1 2px -1.0213 -0.0574 -0.0087 11 FE1 2px -0.2955 -0.0138 -0.0023 12 FE1 2pz 0.0009 -0.0010 -0.1035 13 FE1 2pz 0.0070 -0.0082 -0.8221 14 FE1 2pz -0.0074 0.0099 1.0316 15 FE1 2pz 0.0012 -0.0163 -1.9803 16 FE1 2pz -0.0188 -0.0013 -1.1435 17 FE1 3d0 -0.0013 0.0005 -0.0027 18 FE1 3d0 0.0049 -0.0013 0.0871 19 FE1 3d0 -0.0185 0.0097 0.4076 20 FE1 3d1+ -0.0538 0.0440 -0.0010 21 FE1 3d1+ 0.2572 -0.0716 0.0047 22 FE1 3d1+ 0.3180 0.1961 -0.0047 23 FE1 3d2+ 0.0231 0.0109 0.0000 24 FE1 3d2+ -0.1173 -0.0589 0.0001 25 FE1 3d2+ -0.1665 -0.1208 -0.0032 26 FE1 4f0 0.0001 0.0001 -0.0045 27 FE1 4f1+ 0.0119 0.0041 -0.0003 28 FE1 4f2+ -0.0115 -0.0094 -0.0002 29 FE1 4f3+ 0.0000 -0.0001 -0.0147 30 FE2 1s 0.0000 0.0007 0.0651 31 FE2 1s 0.0003 0.0028 0.2512 32 FE2 1s -0.0014 -0.0015 -0.1691 33 FE2 1s 0.0110 -0.0066 -0.3841 34 FE2 1s -0.0925 0.0046 -3.9197 35 FE2 1s -0.0054 -0.0007 -0.4211 36 FE2 2px 0.1246 0.0011 0.0010 37 FE2 2px 1.0058 0.0082 0.0078 38 FE2 2px -1.2711 -0.0031 -0.0102 39 FE2 2px 1.3201 -0.1536 0.0143 40 FE2 2px 0.3983 -0.0568 0.0027 41 FE2 2pz -0.0009 0.0000 -0.0383 42 FE2 2pz -0.0071 0.0000 -0.3096 43 FE2 2pz 0.0087 0.0005 0.4272 44 FE2 2pz 0.0001 -0.0143 -1.5220 45 FE2 2pz -0.0216 -0.0008 -1.2824 46 FE2 3d0 0.0011 -0.0002 0.0321 47 FE2 3d0 -0.0044 0.0000 -0.1805 48 FE2 3d0 0.0441 -0.0212 -0.3401 49 FE2 3d1+ -0.0156 -0.0312 0.0002 50 FE2 3d1+ 0.0402 0.0383 0.0002 51 FE2 3d1+ 0.3675 -0.1769 -0.0020 52 FE2 3d2+ -0.0520 0.0171 0.0001 53 FE2 3d2+ 0.1246 -0.0755 -0.0010 54 FE2 3d2+ 0.5258 -0.1800 0.0170 55 FE2 4f0 -0.0001 -0.0001 0.0084 56 FE2 4f1+ -0.0018 0.0060 -0.0003 57 FE2 4f2+ -0.0113 0.0129 -0.0001 58 FE2 4f3+ -0.0002 0.0001 0.0013 59 H1 1s 0.1094 -0.0054 0.0212 60 H1 1s 0.2238 -0.2666 -0.0309 61 H23 1s -0.1178 0.0102 0.0383 62 H23 1s -0.2299 0.2675 -0.0808 63 O1 1s -0.1185 0.7768 -0.1503 64 O1 1s -0.3467 1.1786 -0.2676 65 O1 2px 0.1602 0.0402 0.0071 66 O1 2px -0.4019 -0.0167 0.0361 67 O1 2px -0.2216 0.2319 0.1069 68 O1 2pz -0.0177 -0.0048 -0.0150 69 O1 2pz 0.3059 -0.0079 -0.0645 70 O1 2pz 0.6600 -0.0496 -0.2862 71 O1 3d0 -0.1856 -0.3836 -0.2649 72 O1 3d1+ -0.2427 0.0279 0.2733 73 O1 3d2+ -0.0637 -0.2843 -0.1451 74 O23 1s 0.1243 -0.7804 -0.2646 75 O23 1s 0.3569 -1.1847 -0.4757 76 O23 2px 0.0756 0.0042 -0.0053 77 O23 2px -0.1862 0.0721 -0.0436 78 O23 2px -0.0990 -0.0319 -0.1103 79 O23 2py 0.1503 0.0398 -0.0087 80 O23 2py -0.3831 -0.0482 -0.0757 81 O23 2py -0.2081 0.2859 -0.2041 82 O23 2pz 0.0167 0.0053 -0.0301 83 O23 2pz -0.3053 0.0052 -0.1359 84 O23 2pz -0.7492 0.0774 -0.6150 85 O23 3d2- 0.1382 -0.2150 -0.2544 86 O23 3d1- 0.0702 -0.0190 -0.4762 87 O23 3d0 0.1982 0.3716 -0.5367 88 O23 3d1+ -0.6015 0.0721 -0.2780 89 O23 3d2+ 0.1001 -0.9280 0.1580 90 N12 1s 0.0013 0.0006 -0.0020 91 N12 2px 0.0351 0.0159 -0.0577 92 N12 2px -0.0171 -0.0016 -0.0445 93 N12 2py -0.0187 0.0017 -0.1005 94 N12 2py 0.0062 -0.0251 -0.0782 95 N12 2pz 0.0015 0.0183 -0.0572 96 N12 2pz -0.0506 -0.0720 0.0070 97 N3 1s -0.0011 -0.0004 -0.0014 98 N3 2px 0.0004 0.0105 0.0649 99 N3 2px 0.0066 -0.0251 0.0412 100 N3 2pz -0.0001 -0.0194 -0.0284 101 N3 2pz 0.0480 0.0727 0.0001 102 N45 1s -0.0003 0.0012 0.0029 103 N45 2px 0.0109 0.0159 0.0332 104 N45 2px -0.2397 0.0236 0.0553 105 N45 2py 0.0446 0.0042 0.0581 106 N45 2py 0.1645 -0.0480 0.1104 107 N45 2pz -0.0423 -0.0163 -0.0426 108 N45 2pz -0.0092 0.0531 -0.0512 109 N6 1s 0.0010 -0.0014 0.0012 110 N6 2px 0.0454 0.0099 -0.0340 111 N6 2px -0.0010 -0.0223 -0.0557 112 N6 2pz 0.0379 0.0177 -0.0201 113 N6 2pz 0.0337 -0.0649 -0.0277 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2812 -2.9757 -1.5366 -0.9149 -0.8400 -0.7878 -0.7704 -0.7351 -0.7156 -0.8951 1 FE1 2py -0.0001 0.1108 -0.0045 0.0056 -0.0017 -0.0095 -0.0024 0.0055 -0.0001 0.0001 2 FE1 2py -0.0006 0.7330 -0.0316 0.0395 -0.0118 -0.0675 -0.0171 0.0393 -0.0006 0.0008 3 FE1 2py 0.0000 0.3970 -0.0112 0.0171 -0.0107 -0.0314 -0.0163 0.0477 -0.0002 -0.0013 4 FE1 2py -0.0040 0.0064 0.0160 -0.0050 0.0472 0.0869 -0.0300 -0.0070 0.0025 -0.0073 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0115 -0.0369 0.0506 0.1234 -0.2328 0.0005 0.0135 6 FE1 3d2- -0.0002 0.0005 -0.0086 0.0138 0.0046 -0.0291 0.0508 -0.0179 -0.0012 -0.8197 7 FE1 3d2- -0.0001 0.0007 -0.0062 0.0028 0.0032 -0.0127 0.0474 -0.0293 -0.0008 -0.2516 8 FE1 3d2- 0.0035 -0.0006 -0.0057 0.0312 0.0719 -0.0069 -0.0196 -0.0820 0.0002 0.0033 9 FE1 3d1- 0.0000 0.0002 -0.0130 0.0401 -0.0059 -0.0317 0.0217 -0.0483 -0.0004 0.3057 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0181 -0.0056 -0.0155 0.0257 -0.0657 -0.0004 0.1048 11 FE1 3d1- -0.0008 0.0000 0.0042 -0.0108 -0.0519 -0.0032 0.1409 -0.2027 -0.0018 0.0274 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0002 0.0011 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0047 0.0066 -0.0094 0.0082 -0.0014 0.0004 0.0002 -0.0007 16 FE2 2py -0.7496 -0.0009 -0.0332 0.0478 -0.0674 0.0589 -0.0098 0.0030 0.0014 -0.0053 17 FE2 2py -0.3819 -0.0006 -0.0081 0.0109 -0.0472 0.0180 0.0043 0.0092 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0324 -0.0673 0.0518 -0.1160 0.0680 -0.0545 -0.0132 0.0241 19 FE2 2py 0.0006 0.0000 -0.0012 0.0148 0.2621 -0.0393 -0.1108 0.0024 -0.0013 -0.0069 20 FE2 3d2- -0.0013 0.0002 -0.0143 0.0425 0.0654 0.0796 0.0153 0.0340 -0.0006 0.0058 21 FE2 3d2- 0.0001 -0.0001 -0.0109 0.0244 0.0621 0.0452 0.0035 0.0248 0.0002 -0.0005 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0209 0.0759 0.0329 0.0432 -0.0869 -0.0052 0.0066 23 FE2 3d1- 0.0028 0.0001 0.0219 -0.0948 -0.0708 -0.0515 0.0556 0.0118 -0.0026 -0.0292 24 FE2 3d1- 0.0016 0.0005 0.0167 -0.0545 -0.0807 -0.0230 0.0467 0.0088 -0.0011 -0.0018 25 FE2 3d1- 0.0001 -0.0004 0.0070 -0.0492 -0.1840 -0.0124 0.1447 -0.0525 -0.0122 0.0229 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0010 0.0019 0.0017 0.0012 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0006 0.0007 -0.0003 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1606 -0.3184 0.0313 0.0165 -0.0652 -0.0406 0.0001 0.0035 30 H23 1s -0.0034 0.0008 -0.0169 -0.1372 -0.1302 -0.0061 -0.0527 0.1167 -0.0047 -0.0052 31 O1 2py -0.0005 0.0006 0.0039 -0.0643 0.1242 0.0846 0.3901 0.2148 0.3566 0.0478 32 O1 2py -0.0009 0.0011 0.0009 -0.0484 0.0905 0.0705 0.3184 0.1907 0.3013 0.0481 33 O1 2py -0.0006 -0.0003 0.0007 -0.0166 -0.1144 0.0020 0.0473 0.1718 0.0844 0.0034 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 -0.0001 0.0001 0.0017 0.0012 0.0038 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0002 -0.0014 -0.0018 -0.0019 -0.0014 36 O23 1s -0.0037 0.0057 0.6242 -0.0913 -0.0213 0.0220 -0.0528 0.0053 0.0029 -0.0128 37 O23 1s 0.0087 -0.0069 -0.7408 0.1438 -0.0680 -0.0474 0.1197 0.1306 -0.0090 0.0312 38 O23 2px 0.0028 -0.0030 0.0203 0.3961 -0.1330 -0.1059 -0.2564 -0.1517 0.6202 -0.0402 39 O23 2px 0.0007 -0.0026 0.0025 0.3251 -0.1262 -0.0924 -0.2082 -0.1134 0.5185 -0.0390 40 O23 2px 0.0000 -0.0002 0.0104 0.0646 -0.0175 -0.0115 -0.0465 -0.0603 0.1390 -0.0052 41 O23 2py 0.0037 -0.0041 0.0436 0.5596 0.0216 0.0122 0.3149 0.1620 -0.3600 0.0266 42 O23 2py 0.0002 -0.0021 0.0097 0.4668 -0.0398 0.0053 0.2584 0.1811 -0.3051 0.0298 43 O23 2py -0.0046 -0.0010 0.0211 0.0821 -0.2268 -0.0137 0.0180 0.2458 -0.0866 0.0003 44 O23 2pz -0.0042 -0.0049 0.0079 -0.0650 -0.0269 -0.7665 0.2099 -0.0668 -0.0115 0.0600 45 O23 2pz -0.0058 -0.0047 0.0093 -0.0428 0.0196 -0.6365 0.1305 -0.0200 -0.0067 0.0592 46 O23 2pz -0.0077 0.0012 0.0031 -0.0226 -0.2037 -0.0550 0.2579 -0.1901 -0.0031 0.0342 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0009 0.0012 -0.0013 -0.0002 -0.0044 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0012 -0.0034 0.0046 -0.0010 -0.0051 0.0023 0.0021 -0.0017 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0025 0.0047 0.0032 0.0046 -0.0002 -0.0022 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0022 0.0039 -0.0014 -0.0008 0.0034 -0.0035 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0007 -0.0005 0.0025 0.0015 -0.0060 0.0010 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0048 0.0211 0.0569 -0.1262 0.0000 0.0036 53 N12 2px 0.0000 -0.0014 -0.0001 -0.0047 -0.0151 -0.0564 -0.1410 0.3171 0.0020 -0.0187 54 N12 2px -0.0014 -0.0011 0.0030 -0.0122 -0.0267 -0.0512 -0.1344 0.3207 -0.0038 -0.0146 55 N12 2py 0.0000 -0.0023 0.0004 -0.0082 -0.0258 -0.0904 -0.2438 0.5411 -0.0013 -0.0206 56 N12 2py -0.0004 -0.0036 -0.0039 -0.0041 -0.0308 -0.1227 -0.3072 0.6785 0.0014 -0.0410 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0058 -0.0232 -0.0806 -0.2057 0.4488 0.0000 -0.0126 58 N12 2pz 0.0001 -0.0022 -0.0021 0.0006 -0.0050 -0.0750 -0.2545 0.5329 0.0005 -0.0374 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 0.0034 0.0001 -0.0037 0.0012 0.0058 60 N3 2py 0.0007 -0.0009 -0.0047 0.0086 0.0097 -0.0186 -0.0361 0.0620 -0.0019 -0.0079 61 N45 1s -0.0020 0.0000 -0.0008 0.0169 0.1312 -0.0108 -0.0388 -0.0120 0.0007 -0.0030 62 N45 2px 0.0011 0.0000 0.0005 -0.0400 -0.3281 0.0331 0.0938 0.0327 0.0013 0.0065 63 N45 2px 0.0032 0.0004 0.0012 -0.0383 -0.3274 0.0174 0.0718 0.0485 0.0023 0.0051 64 N45 2py 0.0018 0.0000 0.0016 -0.0698 -0.5626 0.0475 0.1610 0.0535 -0.0043 0.0121 65 N45 2py 0.0050 -0.0002 -0.0043 -0.0769 -0.7211 0.0736 0.2031 0.0675 -0.0057 0.0168 66 N45 2pz -0.0018 0.0000 -0.0007 0.0549 0.4621 -0.0429 -0.1251 -0.0419 0.0019 -0.0081 67 N45 2pz -0.0008 0.0002 -0.0044 0.0689 0.4978 -0.0340 -0.1930 -0.0319 0.0088 -0.0185 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 -0.0050 -0.0011 -0.0016 0.0015 0.0003 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0036 -0.0664 0.0213 0.0361 -0.0083 -0.0010 0.0037 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2122 -0.8463 -1.1423 -0.1618 -0.1328 -0.0818 -0.0554 -0.0273 -0.0196 -0.0166 1 FE1 2py -0.0007 0.0014 -0.0001 -0.0020 0.0017 -0.0025 -0.0003 0.0013 0.0002 0.0007 2 FE1 2py -0.0048 0.0105 -0.0010 -0.0142 0.0126 -0.0178 -0.0024 0.0097 0.0014 0.0053 3 FE1 2py -0.0017 -0.0063 -0.0021 0.0075 0.0006 -0.0152 0.0027 0.0130 0.0030 -0.0022 4 FE1 2py 0.0022 -0.0296 0.0418 -0.2767 0.0568 0.5117 0.1730 -0.2535 -0.0279 0.1524 5 FE1 2py -0.0052 0.0569 -0.0063 0.2484 -2.2849 -0.3118 -1.1501 -0.3429 -0.0316 0.4599 6 FE1 3d2- 0.0051 -0.3262 -0.0256 0.0139 0.0014 0.0162 0.0171 0.0051 -0.0112 -0.0504 7 FE1 3d2- 0.0024 -0.0904 -0.0134 0.0144 -0.0111 -0.0231 -0.0137 -0.0122 -0.0082 -0.0312 8 FE1 3d2- -0.0026 0.0474 0.0390 -0.0815 0.2696 0.4725 0.3340 0.4666 0.0478 -0.0174 9 FE1 3d1- -0.0277 -0.8288 0.0098 0.0055 0.0224 0.0225 0.0270 0.0041 0.0092 0.0466 10 FE1 3d1- -0.0122 -0.2588 0.0018 0.0172 -0.0006 -0.0104 0.0012 0.0026 0.0079 0.0327 11 FE1 3d1- 0.0021 0.1039 -0.0496 0.0540 0.3186 -0.2315 0.0443 -0.0977 -0.0357 -0.1187 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0000 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0005 0.0003 0.0017 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0002 0.0007 -0.0001 -0.0004 15 FE2 2py -0.0005 0.0001 0.0023 -0.0036 -0.0005 -0.0021 -0.0018 0.0040 0.0013 0.0036 16 FE2 2py -0.0036 0.0007 0.0168 -0.0266 -0.0036 -0.0152 -0.0133 0.0297 0.0098 0.0266 17 FE2 2py 0.0014 -0.0011 -0.0083 0.0074 -0.0102 -0.0034 -0.0034 0.0010 0.0065 0.0199 18 FE2 2py 0.0082 0.0348 -0.0445 -0.2428 0.2328 0.3799 0.3169 -0.0081 -0.0911 -0.3708 19 FE2 2py -0.0007 -0.0084 0.0645 1.5609 1.4632 -1.0407 0.0247 1.6431 0.0665 -0.4878 20 FE2 3d2- -0.7230 0.0174 -0.5468 0.0075 -0.0006 0.0486 -0.0312 -0.0224 0.0023 0.0093 21 FE2 3d2- -0.1707 -0.0021 -0.1127 0.0113 0.0171 -0.0100 -0.0046 -0.0039 0.0028 -0.0100 22 FE2 3d2- 0.0103 0.0361 0.0396 -0.0974 -0.2976 0.2273 0.0345 0.1451 -0.0459 0.2044 23 FE2 3d1- -0.5445 0.0147 0.7270 0.0219 0.0253 -0.0065 -0.0340 -0.0230 -0.0037 -0.0082 24 FE2 3d1- -0.1284 0.0026 0.1539 -0.0234 0.0085 0.0449 -0.0059 -0.0146 0.0017 0.0028 25 FE2 3d1- 0.0212 0.0406 -0.1199 0.2577 0.1567 -0.1723 0.0544 0.2799 -0.0535 -0.0451 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 -0.0003 27 FE2 4f2- 0.0009 0.0001 0.0010 0.0005 0.0006 0.0010 -0.0009 -0.0024 -0.0007 -0.0009 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0005 0.0017 0.0004 0.0008 29 H23 1s 0.0098 -0.0384 -0.0427 0.0003 0.0090 -0.0564 -0.0731 -0.0272 -0.0123 -0.0426 30 H23 1s 0.0109 -0.0710 -0.0784 -0.2499 0.0271 0.7000 0.5513 -0.2406 0.0271 0.1305 31 O1 2py 0.0612 -0.0129 0.0055 -0.0477 0.0300 0.0696 -0.0282 0.0790 -0.0485 -0.0214 32 O1 2py 0.0580 -0.0170 0.0038 -0.0070 0.0242 0.0960 -0.0290 0.1486 -0.0892 -0.0393 33 O1 2py 0.0078 -0.0439 -0.0418 -0.3108 0.1450 -0.2439 0.1191 -1.0285 0.3953 0.0736 34 O1 3d2- 0.0006 -0.0004 0.0003 -0.0014 0.0005 -0.0028 -0.0019 -0.0011 0.0023 0.0012 35 O1 3d1- 0.0002 0.0002 -0.0001 -0.0002 -0.0015 0.0013 -0.0040 -0.0002 -0.0012 0.0059 36 O23 1s 0.0046 -0.0723 -0.0743 -0.0530 0.0283 -0.0811 -0.0782 0.0280 -0.0022 -0.0073 37 O23 1s 0.0028 0.1216 0.1007 0.3560 -0.1496 0.0141 0.0764 -0.0401 -0.0242 -0.0178 38 O23 2px -0.0649 0.0529 0.0496 0.0084 -0.0016 -0.1365 -0.0523 -0.0853 -0.0838 -0.0146 39 O23 2px -0.0614 0.0667 0.0499 -0.0764 0.0249 -0.1140 -0.0569 -0.1617 -0.1704 -0.0230 40 O23 2px -0.0033 0.0407 0.0261 -0.2936 -0.0157 1.6371 1.1486 0.4195 0.6392 0.2783 41 O23 2py 0.0156 0.0655 0.0972 -0.0942 0.0619 -0.1042 -0.1645 -0.0294 0.0168 -0.1023 42 O23 2py 0.0151 0.0808 0.0954 -0.1711 0.0945 -0.0373 -0.2011 -0.0873 0.0288 -0.1768 43 O23 2py 0.0091 -0.0168 -0.0416 -1.0305 0.2663 2.5375 2.4545 -0.7988 -0.1426 0.8350 44 O23 2pz -0.0349 0.0948 -0.1538 -0.0680 -0.0867 -0.0181 -0.0184 0.1072 0.0137 -0.0243 45 O23 2pz -0.0343 0.0974 -0.1351 -0.0937 -0.1006 -0.0030 -0.0326 0.1420 0.0296 -0.0314 46 O23 2pz 0.0002 0.0976 -0.0993 -0.0417 -1.0302 -0.0378 -0.4208 -1.0663 -0.1204 0.9378 47 O23 3d2- 0.0011 -0.0034 -0.0030 0.0039 -0.0021 0.0020 0.0032 -0.0040 -0.0015 0.0015 48 O23 3d1- -0.0004 -0.0047 0.0034 -0.0006 -0.0029 0.0011 -0.0002 0.0022 0.0030 -0.0009 49 O23 3d0 -0.0007 0.0018 0.0031 -0.0069 0.0025 -0.0038 0.0007 0.0042 0.0012 0.0050 50 O23 3d1+ -0.0004 -0.0028 0.0019 -0.0001 0.0001 -0.0013 0.0045 0.0016 -0.0052 -0.0043 51 O23 3d2+ 0.0000 0.0016 0.0022 -0.0038 0.0019 -0.0042 -0.0037 0.0022 -0.0026 0.0011 52 N12 1s -0.0016 0.0202 -0.0016 -0.0112 0.0135 -0.0067 0.0034 0.0003 0.0007 0.0098 53 N12 2px 0.0035 -0.0587 0.0023 -0.0020 0.0425 -0.0217 0.0205 -0.0541 0.0513 0.1873 54 N12 2px 0.0037 -0.0971 -0.0081 0.0032 0.1321 -0.1700 -0.0145 -0.2669 0.1041 0.5835 55 N12 2py 0.0058 -0.1055 0.0056 0.0207 -0.0069 0.0369 0.0304 -0.0083 -0.0045 -0.0253 56 N12 2py 0.0059 -0.2002 0.0080 -0.0477 0.2032 0.1716 0.1434 -0.0927 0.0072 -0.0428 57 N12 2pz 0.0036 -0.0879 0.0038 -0.0052 0.0247 0.0415 0.0237 0.0572 -0.0394 -0.1767 58 N12 2pz 0.0044 -0.1638 0.0189 -0.0793 0.1658 0.2100 0.1173 0.1563 -0.0945 -0.5207 59 N3 2py -0.0001 -0.0018 0.0008 0.0108 -0.0355 0.0307 -0.0042 0.0268 -0.0193 -0.1357 60 N3 2py -0.0004 -0.0156 0.0104 -0.0272 0.0045 0.2174 0.0864 0.1500 -0.0716 -0.3888 61 N45 1s -0.0037 -0.0007 0.0286 -0.0262 -0.0055 -0.0045 0.0038 0.0149 0.0048 0.0081 62 N45 2px 0.0054 0.0000 -0.0806 -0.0481 -0.0483 -0.0838 0.1548 0.0025 0.2900 -0.0913 63 N45 2px 0.0087 -0.0087 -0.0983 -0.1646 -0.0864 -0.2786 0.5086 -0.0163 0.9094 -0.3780 64 N45 2py 0.0161 0.0021 -0.1404 0.0409 -0.0019 0.0592 0.0754 -0.2613 -0.2084 -0.0474 65 N45 2py 0.0200 0.0045 -0.2173 -0.1024 -0.0584 0.1994 0.3239 -0.8434 -0.6688 -0.2424 66 N45 2pz -0.0153 -0.0009 0.1126 0.0047 -0.0129 -0.1333 0.2194 -0.1180 -0.0325 -0.1170 67 N45 2pz -0.0163 -0.0149 0.1757 0.0262 0.0326 -0.2681 0.6502 -0.3612 -0.0641 -0.3714 68 N6 2py 0.0033 0.0010 -0.0001 0.0598 0.0437 0.1169 -0.0961 -0.1556 0.1477 -0.0697 69 N6 2py 0.0021 0.0095 -0.0216 0.0864 0.0583 0.4052 -0.2695 -0.4638 0.4539 -0.1959 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0062 0.0273 0.0347 0.0716 0.0792 0.1075 0.1438 0.1916 0.2276 0.2495 1 FE1 2py 0.0034 0.0010 -0.0013 0.0041 -0.0016 -0.0019 -0.0153 -0.0087 0.0036 0.0017 2 FE1 2py 0.0244 0.0075 -0.0094 0.0298 -0.0118 -0.0140 -0.1114 -0.0637 0.0264 0.0121 3 FE1 2py -0.0140 -0.0003 -0.0127 0.0371 -0.0215 -0.0049 -0.0904 -0.0515 0.0484 0.0231 4 FE1 2py 0.2748 0.0042 0.4182 -0.7972 0.3938 0.2592 1.3672 0.5829 -0.7628 -0.5278 5 FE1 2py 1.6924 0.3808 0.1431 -0.3237 0.6879 -0.7777 -0.5227 -0.2398 0.5949 0.1558 6 FE1 3d2- -0.0137 -0.0107 0.0323 -0.0079 0.0007 0.0014 -0.0325 -0.0293 0.0288 -0.0890 7 FE1 3d2- -0.0183 -0.0096 0.0588 -0.0083 0.0054 -0.0188 0.0070 0.0261 0.0602 -0.1255 8 FE1 3d2- 0.0888 0.0386 -0.9704 0.2770 -0.2639 0.2822 0.4107 -0.0929 -0.5697 2.7051 9 FE1 3d1- 0.0188 0.0074 -0.0024 0.0019 0.0034 -0.0128 -0.0455 -0.0017 0.0265 0.0833 10 FE1 3d1- 0.0108 0.0079 -0.0311 0.0174 -0.0039 -0.0146 0.0438 0.0369 -0.0067 0.0995 11 FE1 3d1- -0.3084 -0.0793 0.7082 -0.1503 0.1518 -0.0515 -0.0887 0.3755 0.5702 -1.9191 12 FE1 4f3- 0.0006 -0.0016 0.0005 -0.0002 0.0016 0.0002 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0011 0.0000 0.0010 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0006 15 FE2 2py 0.0048 0.0000 -0.0060 -0.0067 -0.0050 0.0173 -0.0057 0.0010 0.0007 -0.0072 16 FE2 2py 0.0351 0.0000 -0.0439 -0.0493 -0.0372 0.1284 -0.0421 0.0074 0.0054 -0.0536 17 FE2 2py 0.0275 -0.0016 -0.0124 -0.0282 -0.0298 0.0725 -0.0313 0.0164 0.0234 -0.0298 18 FE2 2py -0.7156 -0.0163 0.1660 0.8916 0.3544 -1.5692 0.4979 -0.3993 -0.5188 0.5592 19 FE2 2py -0.1731 -0.1048 -1.4569 0.1758 -0.3347 0.3789 0.4515 0.6029 -0.0297 0.2322 20 FE2 3d2- -0.0166 -0.0060 -0.0209 0.0074 -0.0350 0.0378 0.0317 -0.0747 0.0382 0.0040 21 FE2 3d2- -0.0318 -0.0100 -0.0196 0.0291 -0.0378 0.0042 0.0543 -0.0393 0.0495 0.0369 22 FE2 3d2- 0.7100 0.2149 0.6469 -0.5486 1.0194 -0.7105 -1.2109 1.8790 -0.8034 -0.9345 23 FE2 3d1- -0.0156 0.0001 0.0142 0.0136 0.0067 -0.0298 0.0254 -0.0781 -0.0052 0.0140 24 FE2 3d1- -0.0051 -0.0064 -0.0310 0.0012 -0.0452 0.0640 -0.0023 -0.0593 0.0252 -0.0148 25 FE2 3d1- 0.3081 0.1220 0.2566 -0.4381 0.7830 -0.3988 -0.5252 1.3839 -0.8825 -0.6651 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0002 -0.0003 0.0011 -0.0018 0.0010 -0.0007 -0.0021 0.0017 28 FE2 4f1- -0.0001 -0.0002 -0.0008 0.0007 -0.0015 0.0013 -0.0007 0.0018 0.0023 0.0011 29 H23 1s 0.0093 0.0050 -0.0457 -0.0344 0.0320 0.0137 -0.0016 -0.1588 -0.2296 -0.0981 30 H23 1s -0.2077 0.0193 0.0538 -0.1041 0.1338 0.2355 -0.0694 -2.1193 -3.3719 -1.0016 31 O1 2py 0.0608 0.0559 -0.0756 0.0190 0.0455 0.0302 0.0026 -0.0958 0.0996 -0.0924 32 O1 2py 0.0909 0.1195 -0.1885 0.0845 0.1177 0.0707 0.0580 -0.2248 0.2798 -0.2313 33 O1 2py -1.0526 -0.8891 1.1108 -0.3207 -1.7749 0.2934 -0.1478 -0.8067 0.2003 -0.7385 34 O1 3d2- 0.0001 -0.0034 0.0011 -0.0022 -0.0096 0.0053 -0.0076 -0.0104 0.0052 -0.0084 35 O1 3d1- -0.0022 -0.0037 -0.0032 -0.0014 -0.0010 0.0059 0.0064 -0.0012 -0.0002 0.0069 36 O23 1s 0.0635 0.0140 -0.0511 -0.0140 -0.0015 0.0384 -0.0641 -0.0795 -0.0295 -0.0457 37 O23 1s -0.1564 -0.0246 0.2732 0.0744 0.1710 -0.4817 0.7245 0.6597 0.3861 0.3443 38 O23 2px -0.0816 0.0942 0.0389 0.0558 0.1177 0.0344 0.0285 -0.0020 -0.2545 0.0527 39 O23 2px -0.1473 0.2368 0.1383 0.1417 0.3879 0.1116 0.0506 -0.0519 -0.7979 0.1310 40 O23 2px 0.7243 -0.9400 -0.4056 -1.3881 -0.9436 -1.5059 -0.2021 0.1023 -2.0648 0.3223 41 O23 2py 0.0522 -0.0370 -0.0997 -0.0700 0.0272 -0.0729 0.0387 -0.1777 -0.2765 -0.0827 42 O23 2py 0.0916 -0.0840 -0.1753 -0.2144 0.0861 -0.2061 0.1706 -0.4923 -0.9040 -0.2209 43 O23 2py -1.6666 0.3351 1.7250 1.0041 0.1699 1.5004 -0.4313 -1.7644 -2.5786 -1.0499 44 O23 2pz -0.1122 -0.0266 -0.1307 0.0424 -0.0768 0.0851 0.0157 0.1560 -0.0635 -0.1428 45 O23 2pz -0.1546 -0.0453 -0.3147 0.1572 -0.2329 0.1778 0.0456 0.3627 -0.1571 -0.3428 46 O23 2pz 2.1571 0.3578 3.2067 -3.4322 2.4082 0.1492 -0.7307 0.5919 0.4473 -2.1941 47 O23 3d2- -0.0046 0.0025 0.0021 0.0016 0.0035 0.0079 -0.0023 -0.0122 -0.0200 -0.0061 48 O23 3d1- -0.0060 0.0029 -0.0052 0.0108 -0.0054 -0.0075 -0.0044 0.0037 -0.0013 0.0005 49 O23 3d0 0.0068 0.0019 0.0000 0.0000 -0.0005 0.0035 -0.0133 0.0151 0.0003 0.0170 50 O23 3d1+ 0.0005 -0.0065 0.0001 0.0097 0.0002 -0.0106 -0.0101 0.0037 -0.0007 -0.0075 51 O23 3d2+ 0.0005 0.0055 0.0005 0.0075 0.0017 0.0125 -0.0066 -0.0064 0.0201 -0.0069 52 N12 1s 0.0210 0.0066 -0.0037 0.0025 0.0096 -0.0257 -0.0850 -0.0390 0.0077 0.0137 53 N12 2px 0.0112 -0.2286 -0.0615 0.1380 0.1625 0.0096 0.0262 0.0047 -0.0095 -0.0948 54 N12 2px -0.0063 -0.7234 0.0719 0.4676 0.7183 0.0088 0.4567 0.3276 0.1004 -1.4191 55 N12 2py -0.2533 0.1045 -0.0787 -0.2286 0.0258 -0.0299 -0.0390 0.0176 0.0015 0.0037 56 N12 2py -0.7735 0.3255 -0.1310 -0.9883 0.1161 -0.0418 0.4582 0.4049 -0.0190 -0.1368 57 N12 2pz 0.1051 -0.0157 0.1464 0.1327 -0.1488 0.0920 0.0235 -0.0118 -0.1086 0.0582 58 N12 2pz 0.2812 -0.0599 0.2495 0.6140 -0.7572 0.5587 0.8800 0.1422 -0.6541 0.8107 59 N3 2py -0.0695 -0.1761 0.0040 -0.0437 0.1309 0.0973 -0.0410 -0.0041 0.0216 0.0832 60 N3 2py -0.1842 -0.5382 -0.1520 -0.1376 0.4738 0.4807 -0.1579 -0.1165 -0.0417 1.1622 61 N45 1s 0.0154 -0.0001 -0.0501 -0.0258 -0.0189 0.0726 0.0003 0.0234 -0.0164 -0.0090 62 N45 2px 0.0100 0.0793 0.0211 0.0294 0.1080 0.0309 0.0790 -0.0937 0.0249 0.0250 63 N45 2px -0.2238 0.2671 -0.0038 0.4164 0.2413 -0.0179 0.7663 -1.1084 0.4397 0.5162 64 N45 2py 0.0441 -0.0297 -0.0718 0.0073 -0.0400 -0.0699 -0.0189 0.0152 -0.0043 0.0204 65 N45 2py -0.0077 -0.1362 -0.1768 0.2678 -0.1004 -0.7473 0.0213 -0.0071 0.0483 0.2371 66 N45 2pz 0.0914 0.0136 -0.1977 0.0090 -0.0050 -0.0009 0.0372 0.0181 0.0823 0.0172 67 N45 2pz 0.3156 -0.0093 -1.2756 0.0715 -0.5305 0.7106 0.3349 -0.3445 0.4666 0.2641 68 N6 2py 0.0168 0.0565 -0.0374 0.0706 0.0360 0.0232 -0.0703 0.0812 -0.0028 -0.0165 69 N6 2py 0.1681 0.2723 -0.0274 0.1901 0.3597 -0.0012 -0.6276 0.9287 -0.2923 -0.3433 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2706 0.3503 0.7147 0.7848 0.8510 0.9913 1.0943 1.1976 1.2164 1.2308 1 FE1 2py -0.0012 -0.0183 0.0048 0.0163 0.0104 -0.0020 0.0026 0.0046 0.0053 -0.0001 2 FE1 2py -0.0088 -0.1337 0.0355 0.1223 0.0782 -0.0154 0.0196 0.0347 0.0408 -0.0011 3 FE1 2py 0.0064 -0.1383 -0.0165 -0.0723 -0.0281 0.0101 -0.0078 -0.0158 -0.0330 0.0013 4 FE1 2py -0.9327 2.2592 0.3451 0.2805 -0.1463 -0.1692 0.1233 -0.3962 0.1349 -0.0123 5 FE1 2py 0.2928 1.2156 -0.3709 -0.5168 -0.3288 0.2240 -0.0208 0.3965 -0.2097 0.0166 6 FE1 3d2- 0.0449 0.0128 -0.0520 -0.0082 -0.0738 0.4491 0.2228 -0.1288 0.0851 -0.0105 7 FE1 3d2- 0.0409 0.0179 0.1164 0.1652 0.2282 -0.9552 -0.5044 0.2457 -0.1724 0.0213 8 FE1 3d2- -1.0631 -0.7929 0.2283 -0.1852 -0.3955 1.2011 0.6218 0.1225 -0.2173 0.0407 9 FE1 3d1- 0.0319 0.0125 -0.0322 -0.1986 0.0331 -0.2787 -0.0635 -0.2342 0.1503 -0.0231 10 FE1 3d1- 0.0154 0.0495 0.1103 0.5841 0.0447 0.5491 0.1024 0.4792 -0.3433 0.0496 11 FE1 3d1- 0.2590 -2.2691 -0.4406 -0.7700 -0.2413 -0.7153 -0.2318 -0.0213 0.2736 -0.0498 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0004 -0.0002 0.0001 -0.0001 0.0002 -0.0002 13 FE1 4f2- -0.0017 -0.0039 -0.0008 -0.0008 -0.0015 0.0015 -0.0008 0.0004 -0.0023 0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0007 -0.0026 0.0011 -0.0003 0.0015 0.0015 -0.0011 0.0001 15 FE2 2py -0.0139 0.0131 -0.0192 0.0042 0.0069 -0.0065 0.0034 0.0061 0.0041 0.0003 16 FE2 2py -0.1032 0.0981 -0.1457 0.0323 0.0526 -0.0502 0.0265 0.0470 0.0319 0.0024 17 FE2 2py -0.0595 0.0656 0.0980 -0.0221 -0.0393 0.0295 -0.0464 -0.0518 -0.0195 -0.0025 18 FE2 2py 0.6719 -2.0675 -0.4062 -0.2044 0.0809 0.0981 0.5338 -0.0876 0.0942 -0.0139 19 FE2 2py 1.0498 -0.7779 0.6551 0.1312 -0.3401 0.1507 -0.2621 0.0627 -0.3123 0.0111 20 FE2 3d2- 0.0429 0.0202 0.0229 0.1578 -0.4127 -0.2064 0.2477 0.0806 0.0420 -0.0039 21 FE2 3d2- 0.0096 -0.0156 -0.1985 -0.3128 1.0180 0.4697 -0.6008 -0.2155 -0.0889 0.0088 22 FE2 3d2- -1.1664 -0.0105 0.1100 0.1559 -1.5250 -0.3447 0.2069 0.4009 0.6281 -0.0464 23 FE2 3d1- -0.0328 -0.0195 -0.2017 0.1414 -0.2465 0.0760 -0.3919 -0.1426 0.1052 -0.0095 24 FE2 3d1- -0.0329 0.0557 0.6543 -0.3667 0.4937 -0.1460 0.9568 0.3582 -0.2786 0.0272 25 FE2 3d1- 1.3463 -1.8577 -0.9933 0.2561 -0.6728 -0.2278 -0.2221 0.0657 0.6529 -0.0554 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0046 27 FE2 4f2- 0.0035 -0.0018 -0.0016 -0.0007 0.0018 -0.0014 0.0032 0.0015 0.0031 -0.0004 28 FE2 4f1- -0.0021 0.0024 0.0020 -0.0015 -0.0003 -0.0014 -0.0032 -0.0019 0.0016 -0.0003 29 H23 1s -0.0197 -0.0042 -0.1392 0.2486 0.1061 0.0693 -0.5010 1.2230 -0.5032 0.0451 30 H23 1s -1.0446 -0.4141 0.1763 -0.3541 0.3012 -0.4892 1.4186 -2.6241 1.2637 -0.1137 31 O1 2py -0.0179 -0.0062 -0.0846 0.1701 -0.0708 0.1000 0.0436 0.0120 -0.0413 -0.0517 32 O1 2py 0.0127 -0.0114 0.0832 -0.1756 0.0380 -0.0870 -0.0865 -0.0405 -0.0096 0.0802 33 O1 2py 0.1206 -0.0248 -0.1984 0.1238 0.9552 -0.4567 -0.1574 -0.3010 0.1204 -0.1967 34 O1 3d2- -0.0104 -0.0066 -0.0138 0.0330 -0.0446 0.0410 0.0039 0.0018 0.0098 -0.0035 35 O1 3d1- -0.0032 0.0087 -0.0213 -0.0046 -0.0280 -0.0466 -0.0155 0.0015 0.0038 -0.0174 36 O23 1s -0.1078 -0.0590 -0.0204 0.0249 0.0075 0.0387 -0.2223 0.1192 -0.0919 0.0080 37 O23 1s 1.7370 0.7670 -0.2625 0.3323 0.2099 -0.0419 -0.0652 0.3079 -0.1674 0.0068 38 O23 2px -0.0112 -0.0052 0.1210 -0.2091 0.0868 -0.1383 -0.0173 0.1124 -0.0865 -0.1117 39 O23 2px -0.0301 0.0506 -0.0158 0.0675 -0.0607 0.0175 0.4044 -0.1023 0.2242 0.1547 40 O23 2px -1.7437 -0.7070 0.2110 -0.1241 -0.7974 0.2139 0.8214 -0.6337 0.4520 -0.3606 41 O23 2py -0.0650 -0.0441 0.0398 -0.0224 -0.0035 -0.0343 0.0709 0.1967 -0.1691 0.0599 42 O23 2py -0.0276 0.0402 0.1362 -0.2303 -0.0228 -0.1471 0.5122 -0.2296 0.2880 -0.1035 43 O23 2py -2.7586 -1.0445 -0.0175 0.0202 0.5524 -0.5507 1.1145 -1.7409 1.0863 0.0873 44 O23 2pz -0.1075 0.2454 -0.0881 -0.0619 0.0384 0.1575 -0.1265 -0.1618 0.0386 -0.0082 45 O23 2pz -0.3126 0.8097 -0.0778 -0.0231 -0.0530 0.0325 -0.3213 -0.2623 0.2253 -0.0222 46 O23 2pz -0.3701 1.0382 -0.7903 -0.2393 -0.7650 -0.9570 -0.1642 0.2721 0.4015 -0.0396 47 O23 3d2- 0.0055 0.0040 -0.0350 0.0674 -0.0143 0.0452 -0.0849 0.1681 -0.0504 0.0103 48 O23 3d1- 0.0030 -0.0069 0.0247 0.0187 -0.0156 -0.0544 0.0684 0.0911 -0.0434 0.0222 49 O23 3d0 -0.0132 -0.0069 0.0083 -0.0224 0.0464 -0.0366 -0.0123 -0.0901 0.0423 -0.0028 50 O23 3d1+ 0.0051 -0.0142 0.0389 0.0160 0.0232 0.0224 0.0575 0.0515 -0.0327 -0.0256 51 O23 3d2+ -0.0152 -0.0085 0.0045 -0.0009 -0.0428 0.0208 0.0532 -0.0947 0.0396 0.0014 52 N12 1s 0.0389 0.0862 0.0397 0.1356 0.0685 -0.0185 -0.0044 -0.0304 0.0198 -0.0017 53 N12 2px 0.0496 0.0302 -0.1372 -0.4443 -0.2163 -0.0739 -0.0875 0.2540 0.0999 0.2838 54 N12 2px 0.1549 -0.0287 0.1152 0.4792 0.2381 -0.3844 -0.1241 -0.2535 0.0668 -0.1717 55 N12 2py 0.0179 0.0671 -0.1643 -0.5320 -0.3128 0.0511 -0.0269 0.2700 -0.2078 -0.1319 56 N12 2py -0.4714 -0.1434 0.4211 1.1487 0.4110 -0.2331 -0.0429 -0.1816 0.1583 0.0758 57 N12 2pz 0.0882 0.1026 -0.2004 -0.4959 -0.2155 0.1932 0.0271 0.1183 -0.2583 0.0091 58 N12 2pz -0.3676 0.5751 0.4118 0.9617 0.4328 0.0301 0.0412 -0.1875 0.1150 0.0100 59 N3 2py -0.0331 0.0147 0.0368 0.1161 0.0325 0.0820 0.0555 -0.0806 -0.1496 0.1331 60 N3 2py -0.3707 -0.0252 0.1133 0.1633 0.0018 0.2204 0.0907 0.1224 -0.0060 -0.0506 61 N45 1s 0.0852 -0.0501 -0.1427 0.0246 0.0485 -0.0226 0.0285 0.0018 0.0174 0.0000 62 N45 2px 0.0592 0.0229 0.4772 -0.1063 -0.0727 0.1876 -0.2514 0.3117 0.5942 -0.9767 63 N45 2px -0.0096 0.1807 -0.4985 -0.0180 0.5603 0.0427 0.1120 -0.4027 -0.5438 0.7582 64 N45 2py 0.0605 -0.0437 0.5609 -0.1003 -0.2100 0.2341 -0.3262 0.0332 0.0186 0.5234 65 N45 2py -0.5043 -0.1203 -1.2385 0.1309 0.4177 -0.0224 0.0758 -0.1508 0.1734 -0.4086 66 N45 2pz -0.1477 0.0290 -0.5361 0.0203 0.2255 -0.0457 0.3416 0.4721 0.5814 -0.0553 67 N45 2pz -0.0867 0.5870 1.1206 -0.1426 -0.1207 0.1391 -0.1598 -0.2723 -0.7446 0.0667 68 N6 2py -0.0154 -0.0315 -0.1297 0.0398 -0.0412 -0.0473 0.0443 -0.2130 -0.5919 -0.5312 69 N6 2py -0.2329 -0.1934 -0.1866 0.0805 -0.2758 -0.0482 -0.0533 0.2436 0.6199 0.3918 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2583 1.2662 1.2831 1.2961 1.3102 1.3227 1.3339 1.4175 1.4580 2.1955 1 FE1 2py 0.0004 -0.0002 -0.0070 -0.0011 -0.0004 0.0063 0.0050 0.0379 0.0040 -0.0413 2 FE1 2py 0.0031 -0.0019 -0.0536 -0.0082 -0.0032 0.0483 0.0379 0.2917 0.0303 -0.3274 3 FE1 2py 0.0037 0.0011 0.0527 0.0196 0.0049 -0.0640 -0.0127 -0.2540 0.0244 0.4069 4 FE1 2py -0.0367 0.0026 -0.0705 -0.0447 0.0013 0.2844 -0.1476 0.5241 -1.1527 -1.0135 5 FE1 2py 0.0057 0.0200 -0.0057 -0.3359 -0.0927 -0.2445 -0.1876 0.0840 0.1492 -0.2920 6 FE1 3d2- -0.1044 -0.0105 -0.2516 -0.0349 -0.0130 -0.0523 0.0619 0.0151 -0.0401 -0.0225 7 FE1 3d2- 0.2177 0.0235 0.6241 0.1266 0.0434 0.0928 -0.1380 -0.2551 0.1983 0.1148 8 FE1 3d2- 0.1437 -0.0662 -0.9704 0.4825 0.1856 0.3985 0.3599 0.3449 0.3258 0.1663 9 FE1 3d1- -0.2445 -0.0013 -0.2218 -0.1884 -0.0761 0.1065 0.0743 0.0537 0.0250 -0.0530 10 FE1 3d1- 0.5217 0.0009 0.5244 0.4748 0.1845 -0.3612 -0.1475 -0.4505 0.0773 0.2540 11 FE1 3d1- -0.3566 0.0337 0.3344 -0.6431 -0.2949 -0.1243 0.1566 0.0272 0.6881 0.3233 12 FE1 4f3- -0.0001 0.0090 0.0001 -0.0007 0.0015 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0034 -0.0004 -0.0005 0.0046 -0.0014 -0.0116 0.0094 0.0109 14 FE1 4f1- 0.0006 -0.0001 0.0003 0.0005 0.0005 -0.0044 -0.0026 -0.0125 -0.0024 0.0117 15 FE2 2py -0.0008 0.0001 -0.0081 0.0023 0.0007 0.0071 0.0090 0.0463 0.0058 0.1246 16 FE2 2py -0.0059 0.0010 -0.0626 0.0182 0.0057 0.0553 0.0703 0.3621 0.0457 1.0053 17 FE2 2py 0.0143 -0.0008 0.0519 -0.0268 -0.0082 -0.0739 -0.0710 -0.3536 -0.1016 -1.2703 18 FE2 2py 0.0208 -0.0071 0.0988 0.1121 0.0328 0.2466 0.1104 0.4633 1.2796 1.3194 19 FE2 2py -0.3665 -0.0022 -0.2082 0.1226 0.0343 -0.1300 0.1284 0.1892 -0.1021 0.3992 20 FE2 3d2- -0.0360 -0.0009 -0.0277 -0.0410 -0.0225 -0.0443 0.0502 0.0110 0.0364 0.0538 21 FE2 3d2- 0.1296 0.0024 0.0953 0.0924 0.0597 0.0894 -0.1955 -0.2064 -0.2380 -0.1311 22 FE2 3d2- -0.1330 0.0047 0.0367 -0.6338 -0.3058 0.3723 0.3039 0.4123 -0.2413 -0.5029 23 FE2 3d1- -0.0027 0.0009 0.0474 -0.0080 -0.0012 -0.0627 -0.0222 -0.0415 -0.0049 -0.0151 24 FE2 3d1- -0.0225 -0.0020 -0.1427 0.0696 0.0185 0.2661 0.1178 0.3774 0.2192 0.0384 25 FE2 3d1- -0.1122 0.0148 0.4191 -0.3202 -0.1556 0.1308 0.0701 -0.0193 0.6801 0.3818 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0008 -0.0001 -0.0021 0.0007 0.0001 -0.0059 0.0034 0.0119 0.0144 0.0113 28 FE2 4f1- -0.0035 0.0000 0.0001 -0.0009 -0.0004 -0.0046 -0.0011 -0.0150 -0.0021 -0.0016 29 H23 1s -0.4220 0.0011 -0.8232 -0.4449 -0.1919 0.0668 0.4015 0.4092 0.0646 -0.1952 30 H23 1s 0.7069 -0.0003 1.6052 1.0199 0.4746 0.5617 -0.8904 1.2674 0.1079 -0.3809 31 O1 2py 0.0005 -0.5737 0.0481 -0.0663 0.0729 0.7702 -0.0541 -0.1640 0.0058 -0.0045 32 O1 2py 0.0061 0.7682 -0.0304 0.0599 -0.0961 -1.2229 0.0849 0.1618 -0.0224 0.0145 33 O1 2py 0.0247 -0.5402 0.4142 0.2254 -0.0095 0.2398 -0.4089 -0.5625 -0.0498 0.0019 34 O1 3d2- 0.0152 0.0092 0.0059 0.0196 -0.0024 -0.0740 -0.0003 -0.0050 -0.0073 -0.0902 35 O1 3d1- -0.0031 0.0032 0.0099 -0.0138 0.0059 0.0059 -0.0006 -0.0014 -0.0225 -0.3236 36 O23 1s 0.0394 0.0079 0.0692 0.0152 0.0062 -0.2046 -0.0171 -0.1157 0.0129 0.2085 37 O23 1s -0.2896 0.0125 -0.2514 -0.1565 -0.0486 -0.1037 -0.0199 -0.3291 0.0076 0.6046 38 O23 2px -0.1774 -0.9943 -0.1273 -0.2056 0.0851 -0.7797 0.0872 -0.4761 -0.0713 0.1448 39 O23 2px 0.0253 1.3185 -0.1476 0.1646 -0.1240 1.4558 -0.0179 1.2152 0.1754 -0.3646 40 O23 2px 0.2402 -0.9897 0.1042 0.2288 -0.1683 0.1163 0.0712 0.6494 0.0598 -0.1860 41 O23 2py -0.2543 0.5671 -0.2804 -0.2023 -0.1876 0.1924 -0.0056 -1.1736 -0.1117 0.2387 42 O23 2py -0.0088 -0.7618 -0.1122 0.0588 0.1521 0.0777 0.1892 2.4615 0.2632 -0.5971 43 O23 2py 0.4655 0.5351 0.9379 0.6203 0.4139 0.6590 -0.5392 -0.0604 -0.0299 -0.3283 44 O23 2pz -0.1839 -0.0040 -0.0282 0.1571 0.0354 -0.0218 0.2369 -0.1696 1.3851 0.0306 45 O23 2pz 0.0789 0.0030 -0.2807 -0.5034 -0.1353 0.0687 -0.4321 0.3124 -2.7125 -0.5302 46 O23 2pz -0.5334 0.0527 0.9839 -0.2720 -0.2403 -0.0671 0.4840 -0.2198 0.7843 -1.1698 47 O23 3d2- -0.0199 -0.0103 -0.0797 -0.0272 -0.0012 -0.0059 0.0464 0.1077 0.0087 0.0452 48 O23 3d1- 0.0516 -0.0009 0.0768 0.0393 0.0024 -0.0070 -0.0077 -0.0305 0.1720 -0.5202 49 O23 3d0 0.0522 0.0002 0.1043 0.0557 0.0255 0.0280 -0.0586 -0.0945 -0.0098 0.3288 50 O23 3d1+ 0.0358 0.0030 0.0342 0.0265 0.0294 -0.0102 0.0029 -0.0163 0.1238 0.0745 51 O23 3d2+ 0.0275 -0.0172 0.0560 0.0250 0.0282 -0.0826 -0.0220 -0.0682 -0.0143 -0.1521 52 N12 1s -0.0091 -0.0007 -0.0022 0.0163 0.0045 -0.0176 0.0094 -0.0207 -0.0122 0.0023 53 N12 2px 0.1808 -0.2120 -0.3183 0.9292 -0.6081 0.0852 -0.1139 -0.0549 -0.0518 -0.0193 54 N12 2px -0.1035 0.2242 0.5828 -0.7672 0.4401 -0.2708 0.0054 -0.0448 -0.1754 0.0125 55 N12 2py 0.1310 0.1123 -0.0807 -0.2408 0.6404 0.0198 -0.7618 0.0732 0.1602 0.0124 56 N12 2py 0.0356 -0.1152 0.3027 0.4458 -0.4260 -0.1062 0.7170 -0.2654 -0.2148 -0.0001 57 N12 2pz 0.1014 0.0305 0.7247 -0.3622 -0.3206 0.0690 0.7212 0.0263 -0.0690 0.0027 58 N12 2pz 0.1186 -0.0352 -0.5345 0.6142 0.3890 0.1384 -0.6520 -0.0741 -0.2784 -0.0906 59 N3 2py -0.0955 -0.0726 0.1579 -0.3411 -0.6473 -0.0807 -0.5505 0.1048 0.1433 0.0236 60 N3 2py 0.1074 0.0662 -0.2954 0.4382 0.5492 0.1915 0.5581 -0.1122 0.0290 -0.0121 61 N45 1s 0.0157 0.0001 0.0100 -0.0021 0.0007 -0.0177 -0.0088 -0.0205 0.0057 -0.0013 62 N45 2px 0.0670 0.0566 0.0765 -0.0373 -0.2902 0.0797 -0.0718 -0.0128 0.0328 0.0464 63 N45 2px 0.0668 0.0106 -0.0455 0.2405 0.3678 -0.2704 -0.0130 -0.1282 0.1444 0.1413 64 N45 2py -0.7860 -0.0114 0.3298 0.2041 0.2352 0.0804 -0.0697 0.0950 -0.1007 0.0651 65 N45 2py 0.8573 -0.0309 -0.2370 -0.2278 -0.2211 -0.1586 -0.0247 -0.2701 0.0978 -0.0776 66 N45 2pz -0.6729 0.0219 0.4534 0.1531 0.0628 -0.0611 -0.1637 -0.0292 -0.0431 -0.0664 67 N45 2pz 0.4570 -0.0219 -0.6260 -0.0255 -0.0057 -0.1176 0.1751 0.0975 -0.2867 -0.0525 68 N6 2py -0.3803 0.0370 0.0487 0.3421 -0.0442 -0.0173 -0.0319 0.0658 -0.0757 -0.0072 69 N6 2py 0.3137 0.0063 -0.0397 -0.5056 -0.0444 0.1439 0.0578 -0.0332 -0.0809 -0.1624 Orbital 51 52 Energy 2.2397 2.2433 1 FE1 2py 0.0003 -0.0105 2 FE1 2py 0.0022 -0.0829 3 FE1 2py -0.0028 0.0942 4 FE1 2py 0.0092 0.0641 5 FE1 2py 0.0034 0.0143 6 FE1 3d2- 0.0000 0.0110 7 FE1 3d2- -0.0004 -0.0597 8 FE1 3d2- -0.0029 -0.1200 9 FE1 3d1- 0.0003 -0.0435 10 FE1 3d1- -0.0019 0.0697 11 FE1 3d1- -0.0035 -0.1971 12 FE1 4f3- -0.0052 -0.0002 13 FE1 4f2- -0.0001 -0.0096 14 FE1 4f1- -0.0001 -0.0042 15 FE2 2py -0.0012 -0.0017 16 FE2 2py -0.0101 -0.0135 17 FE2 2py 0.0128 0.0098 18 FE2 2py -0.0136 0.1474 19 FE2 2py -0.0038 0.0551 20 FE2 3d2- -0.0006 0.0170 21 FE2 3d2- 0.0015 -0.0760 22 FE2 3d2- 0.0035 -0.1752 23 FE2 3d1- -0.0001 0.0312 24 FE2 3d1- 0.0006 -0.0383 25 FE2 3d1- -0.0042 0.1749 26 FE2 4f3- -0.0060 0.0000 27 FE2 4f2- -0.0001 0.0128 28 FE2 4f1- 0.0000 -0.0060 29 H23 1s 0.0026 -0.0120 30 H23 1s 0.0008 -0.4554 31 O1 2py 0.0097 0.0092 32 O1 2py 0.0005 -0.0492 33 O1 2py -0.1162 0.0976 34 O1 3d2- 0.5780 -0.5269 35 O1 3d1- 0.0480 -0.0377 36 O23 1s 0.0009 1.3451 37 O23 1s -0.0015 2.0382 38 O23 2px 0.0155 -0.0417 39 O23 2px 0.0049 0.0545 40 O23 2px -0.2039 -0.2780 41 O23 2py -0.0121 -0.0560 42 O23 2py 0.0055 0.0014 43 O23 2py 0.1176 -0.2939 44 O23 2pz -0.0003 -0.0091 45 O23 2pz 0.0042 -0.0094 46 O23 2pz 0.0124 -0.0958 47 O23 3d2- -0.5788 -0.6848 48 O23 3d1- -0.0387 -0.0610 49 O23 3d0 -0.0063 -0.6601 50 O23 3d1+ 0.0725 0.0220 51 O23 3d2+ -0.9972 -0.2082 52 N12 1s 0.0000 -0.0011 53 N12 2px -0.0116 -0.0024 54 N12 2px 0.0361 0.0257 55 N12 2py 0.0066 -0.0199 56 N12 2py -0.0204 0.0337 57 N12 2pz -0.0001 -0.0327 58 N12 2pz 0.0010 0.1259 59 N3 2py -0.0071 -0.0075 60 N3 2py 0.0210 -0.0066 61 N45 1s 0.0001 -0.0024 62 N45 2px -0.0163 -0.0037 63 N45 2px 0.0425 0.0426 64 N45 2py 0.0084 -0.0191 65 N45 2py -0.0249 0.0237 66 N45 2pz 0.0007 0.0304 67 N45 2pz 0.0010 -0.1054 68 N6 2py -0.0090 -0.0067 69 N6 2py 0.0263 -0.0247 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.064113 0.004111 3124 u2dudu dudu -0.394897 0.155944 3125 u2dudu uddu -0.228159 0.052057 3132 u2dudu duud -0.228270 0.052107 3133 u2dudu udud -0.131531 0.017301 3135 u2dudu uudd -0.185686 0.034479 3299 u2uddu dudu -0.227931 0.051952 3300 u2uddu uddu -0.131691 0.017343 3307 u2uddu duud -0.131755 0.017359 3308 u2uddu udud -0.075919 0.005764 3310 u2uddu uudd -0.107176 0.011487 3544 uud2du dudu 0.103216 0.010654 3545 uud2du uddu 0.059636 0.003556 3552 uud2du duud 0.059666 0.003560 5133 u2duud dudu 0.227969 0.051970 5134 u2duud uddu 0.131717 0.017349 5135 u2duuu dddu 0.186679 0.034849 5144 u2duud duud 0.131777 0.017365 5145 u2duud udud 0.076405 0.005838 5146 u2duuu ddud 0.107786 0.011618 5149 u2duud uudd 0.107363 0.011527 5150 u2duuu dudd 0.152432 0.023236 5151 u2duuu uddd 0.117948 0.013912 5388 u2udud dudu 0.131937 0.017407 5389 u2udud uddu 0.076231 0.005811 5390 u2uduu dddu 0.107498 0.011556 5399 u2udud duud 0.076266 0.005817 5401 u2uduu ddud 0.062068 0.003852 5404 u2udud uudd 0.062136 0.003861 5405 u2uduu dudd 0.087806 0.007710 5406 u2uduu uddd 0.067927 0.004614 5745 uud2ud dudu -0.060136 0.003616 5949 u2uudd dudu 0.186204 0.034672 5950 u2uudd uddu 0.107600 0.011578 5951 u2uudu dddu 0.152292 0.023193 5960 u2uudd duud 0.107635 0.011585 5961 u2uudd udud 0.062167 0.003865 5962 u2uudu ddud 0.087843 0.007716 5965 u2uudd uudd 0.087618 0.007677 5966 u2uudu dudd 0.124333 0.015459 5967 u2uudu uddd 0.096158 0.009246 8344 ududu2 dudu -0.122119 0.014913 8345 ududu2 uddu -0.070547 0.004977 8355 ududu2 duud -0.070579 0.004981 8359 ududu2 uudd -0.057483 0.003304 8446 uuddu2 dudu 0.064265 0.004130 9211 uduud2 dudu -0.070492 0.004969 9466 uuudd2 dudu 0.055631 0.003095 11497 u2uuud dddu -0.118100 0.013948 11500 u2uuud ddud -0.068333 0.004669 11502 u2uuud dudd -0.096492 0.009311 11503 u2uuud uddd -0.074745 0.005587 11504 u2uuuu dddd -0.091690 0.008407 11785 uduuu2 dddu -0.057707 0.003330 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.20 0.69 Integral section 0.00 0.00 Orbital transfm. 19.00 19.30 3-part. density 1141.42 1141.64 Integral section 1.07 1.55 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 489 494 Cond nr: .27E+10 .22E+10 CPU sec: 1240.1 1211.3 2451.4 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .20E+08 .15E+06 CPU sec: 0.1 0.1 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .20E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .44E+10 .52E+09 CPU sec: 1328.1 1171.2 2499.2 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .24E+08 .51E+07 CPU sec: 3.0 2.2 5.2 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .11E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .11E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .28E+07 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.2 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2571.5 2384.8 4956.3 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916077 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002040-0.050159-0.008378-0.168816-0.151252-0.067832-0.248599-0.754163-1.447159 0.010651 2 0.001978-0.050283-0.008487-0.168759-0.151474-0.067989-0.249001-0.754392-1.448408 0.002411 3 0.001970-0.050264-0.008493-0.168782-0.151440-0.067994-0.249006-0.754365-1.448374 0.000565 4 0.001974-0.050264-0.008492-0.168789-0.151448-0.067997-0.249003-0.754369-1.448388 0.000726 5 0.001973-0.050257-0.008494-0.168800-0.151437-0.068001-0.249005-0.754359-1.448380 0.000026 6 0.001973-0.050256-0.008494-0.168800-0.151436-0.068000-0.249004-0.754359-1.448378 0.000009 7 0.001973-0.050257-0.008494-0.168800-0.151436-0.068000-0.249004-0.754359-1.448378 0.000010 8 0.001973-0.050257-0.008494-0.168800-0.151437-0.068000-0.249004-0.754359-1.448378 0.000030 9 0.001973-0.050257-0.008494-0.168800-0.151436-0.068000-0.249004-0.754359-1.448378 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00050700 0.00146564 0.00197263 VJTIP 0.00006843 0.00005995 0.00012839 VJTIM -0.01468532 -0.03569957 -0.05038489 ATVX -0.00607274 -0.00242130 -0.00849404 AIVX -0.10029296 -0.06850703 -0.16879999 VJAIP -0.04264952 -0.03815656 -0.08080608 VJAIM -0.03658733 -0.03404289 -0.07063022 BVATP -0.00591703 -0.00056419 -0.00648122 BVATM -0.02183765 -0.03968140 -0.06151905 BJATP -0.08055381 -0.03668953 -0.11724334 BJATM -0.08376023 -0.04800085 -0.13176108 BJAIP -0.30864123 -0.18029639 -0.48893763 BJAIM -0.12660230 -0.13881897 -0.26542127 Summed: -0.82702469 -0.62135309 -1.44837778 Reference energy: -303.6223639165 E2 (Non-variational): -1.4483777821 Shift correction: -0.0249963914 E2 (Variational): -1.4733741735 Total energy: -305.0957380899 Residual norm: 0.0000000248 Reference weight: 0.73251 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0764943141 One Inactive Excited: -0.4158317757 Two Inactive Excited: -0.9560516924 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.32852709 0.00006496 0.00008280 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.32271403 -0.00006696 -0.00008354 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.29682965 0.00002239 0.00002902 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.27516694 0.00000950 0.00001324 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.27102149 -0.00000805 -0.00000957 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.25621199 -0.00000321 -0.00000450 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.24361707 -0.00002733 -0.00003193 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.23291444 -0.00000339 -0.00000524 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.23110560 -0.00000865 -0.00001186 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.22560240 0.00000818 0.00001329 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.22276387 -0.00001737 -0.00001969 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.21221292 -0.00002293 -0.00003574 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.20742484 -0.00000073 0.00000007 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.20071958 -0.00001812 -0.00002586 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.19711141 0.00000289 0.00000425 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.19356756 -0.00000051 0.00000246 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.19195778 -0.00001006 -0.00000988 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.17956100 0.00001006 0.00001259 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.17308176 0.00006725 0.00006600 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.15345800 -0.00001246 -0.00001038 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.14767017 0.00001259 0.00001032 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.06205800 -0.00001384 -0.00000710 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.04752652 0.00005052 0.00001729 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.04393163 0.00000812 -0.00000002 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.03983124 -0.00001001 -0.00000226 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.03935485 0.00003275 0.00000934 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.03307291 -0.00008039 -0.00001984 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.03015627 0.00007906 0.00001711 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.02392739 -0.00016817 -0.00002880 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.02241085 0.00006972 0.00001141 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.02011124 -0.00004816 -0.00000691 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.01817705 0.00002010 0.00000331 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.01548783 0.00002479 0.00000296 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.01523143 0.00002976 0.00000280 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.01467571 0.00001557 0.00000185 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.01156290 -0.00006520 -0.00000528 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.00957767 0.00000178 0.00000029 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.00796004 -0.00004749 -0.00000290 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.00546705 0.00004921 0.00000196 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.00385845 -0.00002009 -0.00000060 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.00132080 0.00001248 0.00000012 0.00000000 VJTU 1 Mu1.0042 In1.007 0.00222364 -0.00008164 0.00000130 0.00000000 VJTU 1 Mu1.0043 In1.007 0.00672661 -0.00014421 0.00000743 0.00000000 VJTU 1 Mu1.0044 In1.007 0.00913308 -0.00005738 0.00000320 0.00000000 VJTU 1 Mu1.0045 In1.007 0.01152692 0.00010372 -0.00000817 0.00000000 VJTU 1 Mu1.0046 In1.007 0.01242446 -0.00014682 0.00001298 0.00000000 VJTU 1 Mu1.0047 In1.007 0.01568794 0.00007481 -0.00000717 0.00000000 VJTU 1 Mu1.0048 In1.007 0.01694315 0.00004697 -0.00000599 0.00000000 VJTU 1 Mu1.0049 In1.007 0.01935814 0.00021498 -0.00002740 -0.00000001 VJTU 1 Mu1.0050 In1.007 0.02176858 -0.00008001 0.00001225 0.00000000 VJTU 1 Mu1.0051 In1.007 0.02665123 0.00001098 -0.00000277 0.00000000 VJTU 1 Mu1.0052 In1.007 0.02672472 0.00008192 -0.00001401 0.00000000 VJTU 1 Mu1.0053 In1.007 0.02790267 -0.00001662 0.00000368 0.00000000 VJTU 1 Mu1.0054 In1.007 0.02871592 0.00002141 -0.00000508 0.00000000 VJTU 1 Mu1.0055 In1.007 0.02915618 0.00038302 -0.00007435 -0.00000003 VJTU 1 Mu1.0056 In1.007 0.03014371 0.00022626 -0.00004617 -0.00000001 VJTU 1 Mu1.0057 In1.007 0.03041723 -0.00010525 0.00002092 0.00000000 VJTU 1 Mu1.0058 In1.007 0.03091243 0.00025806 -0.00005328 -0.00000001 VJTU 1 Mu1.0059 In1.007 0.03283182 0.00015735 -0.00003386 -0.00000001 VJTU 1 Mu1.0060 In1.007 0.03376524 -0.00026820 0.00006002 -0.00000002 VJTU 1 Mu1.0061 In1.007 0.03424973 -0.00063583 0.00014521 -0.00000009 VJTU 1 Mu1.0062 In1.007 0.03502737 -0.00033837 0.00007852 -0.00000003 VJTU 1 Mu1.0063 In1.007 0.03532470 0.00052379 -0.00012296 -0.00000006 VJTU 1 Mu1.0064 In1.007 0.03623950 0.00017548 -0.00004200 -0.00000001 VJTU 1 Mu1.0065 In1.007 0.03838777 0.00014651 -0.00003710 -0.00000001 VJTU 1 Mu1.0066 In1.007 0.03929087 -0.00005708 0.00001528 0.00000000 VJTU 1 Mu1.0067 In1.007 0.04101285 -0.00003434 0.00000886 0.00000000 VJTU 1 Mu1.0068 In1.007 0.04286137 0.00002707 -0.00000747 0.00000000 VJTU 1 Mu1.0069 In1.007 0.04619895 -0.00004965 0.00001666 0.00000000 VJTU 1 Mu1.0070 In1.007 0.04644249 -0.00009871 0.00003063 0.00000000 VJTU 1 Mu1.0071 In1.007 0.04755492 0.00009407 -0.00002927 0.00000000 VJTU 1 Mu1.0072 In1.007 0.04912701 -0.00000357 0.00000253 0.00000000 VJTU 1 Mu1.0073 In1.007 0.04945104 0.00006049 -0.00001965 0.00000000 VJTU 1 Mu1.0074 In1.007 0.05006786 -0.00011719 0.00003882 0.00000000 VJTU 1 Mu1.0075 In1.007 0.05151348 -0.00001751 0.00000754 0.00000000 VJTU 1 Mu1.0076 In1.007 0.05303823 -0.00001286 0.00000352 0.00000000 VJTU 1 Mu1.0077 In1.007 0.05652116 -0.00005414 0.00001850 0.00000000 VJTU 1 Mu1.0078 In1.007 0.05793631 -0.00000994 0.00000301 0.00000000 VJTU 1 Mu1.0079 In1.007 0.05873410 0.00001774 -0.00000550 0.00000000 VJTU 1 Mu1.0080 In1.007 0.05955039 -0.00003098 0.00001180 0.00000000 VJTU 1 Mu1.0081 In1.007 0.06017209 0.00001662 -0.00000597 0.00000000 VJTU 1 Mu1.0082 In1.007 0.06097160 -0.00001107 0.00000680 0.00000000 VJTU 1 Mu1.0083 In1.007 0.06152040 0.00000074 0.00000104 0.00000000 VJTU 1 Mu1.0084 In1.007 0.06264743 0.00014666 -0.00005867 -0.00000001 VJTU 1 Mu1.0085 In1.007 0.06438544 0.00000926 -0.00000422 0.00000000 VJTU 1 Mu1.0086 In1.007 0.06449480 -0.00003223 0.00001444 0.00000000 VJTU 1 Mu1.0087 In1.007 0.06539113 0.00005452 -0.00002296 0.00000000 VJTU 1 Mu1.0088 In1.007 0.06603264 0.00002701 -0.00000947 0.00000000 VJTU 1 Mu1.0089 In1.007 0.06719435 -0.00003021 0.00001331 0.00000000 VJTU 1 Mu1.0090 In1.007 0.06932684 -0.00015497 0.00006633 -0.00000001 VJTU 1 Mu1.0091 In1.007 0.07193919 -0.00001303 0.00000494 0.00000000 VJTU 1 Mu1.0092 In1.007 0.07266602 0.00001364 -0.00000209 0.00000000 VJTU 1 Mu1.0093 In1.007 0.07407202 -0.00002163 0.00000790 0.00000000 VJTU 1 Mu1.0094 In1.007 0.07686517 -0.00001165 0.00000352 0.00000000 VJTU 1 Mu1.0095 In1.007 0.07732672 0.00002778 -0.00001250 0.00000000 VJTU 1 Mu1.0096 In1.007 0.07862763 -0.00000730 0.00000988 0.00000000 VJTU 1 Mu1.0097 In1.007 0.07908457 -0.00007311 0.00004482 0.00000000 VJTU 1 Mu1.0098 In1.007 0.07941369 0.00004474 -0.00002481 0.00000000 VJTU 1 Mu1.0099 In1.007 0.08168475 -0.00004558 0.00002257 0.00000000 VJTU 1 Mu1.0100 In1.007 0.08307812 -0.00001820 0.00001374 0.00000000 VJTU 1 Mu1.0101 In1.007 0.08483089 -0.00003652 0.00002999 0.00000000 VJTU 1 Mu1.0102 In1.007 0.08578159 -0.00002780 0.00001289 0.00000000 VJTU 1 Mu1.0103 In1.007 0.08652705 -0.00001102 0.00000358 0.00000000 VJTU 1 Mu1.0104 In1.007 0.08890945 0.00003356 -0.00001772 0.00000000 VJTU 1 Mu1.0105 In1.007 0.08994570 -0.00003277 0.00001816 0.00000000 VJTU 1 Mu1.0106 In1.007 0.09238049 -0.00002614 0.00001827 0.00000000 VJTU 1 Mu1.0107 In1.007 0.09276606 -0.00000246 0.00000129 0.00000000 VJTU 1 Mu1.0108 In1.007 0.09457446 -0.00000422 0.00000398 0.00000000 VJTU 1 Mu1.0109 In1.007 0.09570439 -0.00000692 0.00000635 0.00000000 VJTU 1 Mu1.0110 In1.007 0.09749059 0.00001636 -0.00001203 0.00000000 VJTU 1 Mu1.0111 In1.007 0.10172321 0.00003539 -0.00002605 0.00000000 VJTU 1 Mu1.0112 In1.007 0.10271551 -0.00000532 0.00000469 0.00000000 VJTU 1 Mu1.0113 In1.007 0.10373304 -0.00003376 0.00002210 0.00000000 VJTU 1 Mu1.0114 In1.007 0.10542006 -0.00000331 0.00000250 0.00000000 VJTU 1 Mu1.0115 In1.007 0.10805956 -0.00004982 0.00003325 0.00000000 VJTU 1 Mu1.0116 In1.007 0.10954279 0.00006596 -0.00004680 0.00000000 VJTU 1 Mu1.0117 In1.007 0.11022642 -0.00005898 0.00004240 0.00000000 VJTU 1 Mu1.0118 In1.007 0.11162872 0.00000251 0.00000073 0.00000000 VJTU 1 Mu1.0119 In1.007 0.11229988 -0.00004337 0.00003171 0.00000000 VJTU 1 Mu1.0120 In1.007 0.11346607 -0.00001657 0.00001612 0.00000000 VJTU 1 Mu1.0121 In1.007 0.11635042 -0.00001110 0.00001334 0.00000000 VJTU 1 Mu1.0122 In1.007 0.11824961 0.00002598 -0.00002514 0.00000000 VJTU 1 Mu1.0123 In1.007 0.12033498 0.00001537 -0.00001431 0.00000000 VJTU 1 Mu1.0124 In1.007 0.12521948 -0.00000085 0.00000434 0.00000000 VJTU 1 Mu1.0125 In1.007 0.12674409 -0.00004802 0.00003793 0.00000000 VJTU 1 Mu1.0126 In1.007 0.12758268 0.00006737 -0.00005054 0.00000000 VJTU 1 Mu1.0127 In1.007 0.12894562 -0.00003131 0.00002699 0.00000000 VJTU 1 Mu1.0128 In1.007 0.12949701 -0.00001596 0.00001455 0.00000000 VJTU 1 Mu1.0129 In1.007 0.13155240 -0.00002729 0.00002951 0.00000000 VJTU 1 Mu1.0130 In1.007 0.13296276 -0.00003145 0.00002151 0.00000000 VJTU 1 Mu1.0131 In1.007 0.13439614 0.00000854 -0.00000386 0.00000000 VJTU 1 Mu1.0132 In1.007 0.13454755 0.00000974 -0.00000861 0.00000000 VJTU 1 Mu1.0133 In1.007 0.13638925 -0.00001967 0.00001001 0.00000000 VJTU 1 Mu1.0134 In1.007 0.13799213 0.00001627 -0.00001453 0.00000000 VJTU 1 Mu1.0135 In1.007 0.13879322 -0.00002945 0.00002734 0.00000000 VJTU 1 Mu1.0136 In1.007 0.14732538 0.00001887 -0.00001759 0.00000000 VJTU 1 Mu1.0137 In1.007 0.14893172 0.00001780 -0.00002496 0.00000000 VJTU 1 Mu1.0138 In1.007 0.15298518 -0.00001502 0.00001451 0.00000000 VJTU 1 Mu1.0139 In1.007 0.15455020 0.00002133 -0.00002347 0.00000000 VJTU 1 Mu1.0140 In1.007 0.15725445 0.00001000 -0.00001593 0.00000000 VJTU 1 Mu1.0141 In1.007 0.16461998 0.00000888 -0.00001447 0.00000000 VJTU 1 Mu1.0142 In1.007 0.16560738 0.00000027 -0.00000280 0.00000000 VJTU 1 Mu1.0143 In1.007 0.16737283 -0.00002156 0.00001388 0.00000000 VJTU 1 Mu1.0144 In1.007 0.17151377 -0.00002522 0.00001466 0.00000000 VJTU 1 Mu1.0145 In1.007 0.17653004 -0.00000565 -0.00000429 0.00000000 VJTU 1 Mu1.0146 In1.007 0.17814656 0.00003015 -0.00002089 0.00000000 VJTU 1 Mu1.0147 In1.007 0.18140850 -0.00003107 0.00003204 0.00000000 VJTU 1 Mu1.0148 In1.007 0.18362039 -0.00004679 0.00005142 0.00000000 VJTU 1 Mu1.0149 In1.007 0.18431838 0.00000976 -0.00001009 0.00000000 VJTU 1 Mu1.0150 In1.007 0.18729474 -0.00000156 0.00000038 0.00000000 VJTU 1 Mu1.0151 In1.007 0.19225964 0.00003268 -0.00004433 0.00000000 VJTU 1 Mu1.0152 In1.007 0.19243664 -0.00003275 0.00003531 0.00000000 VJTU 1 Mu1.0153 In1.007 0.19696447 0.00001279 -0.00001376 0.00000000 VJTU 1 Mu1.0154 In1.007 0.19986332 0.00000684 -0.00000820 0.00000000 VJTU 1 Mu1.0155 In1.007 0.20615176 0.00002979 -0.00003581 0.00000000 VJTU 1 Mu1.0156 In1.007 0.20966434 -0.00000934 0.00001484 0.00000000 VJTU 1 Mu1.0157 In1.007 0.21154632 0.00001832 -0.00001673 0.00000000 VJTU 1 Mu1.0158 In1.007 0.21304483 0.00000554 -0.00000529 0.00000000 VJTU 1 Mu1.0159 In1.007 0.21611357 0.00001976 -0.00002138 0.00000000 VJTU 1 Mu1.0160 In1.007 0.21705608 -0.00003241 0.00004845 0.00000000 VJTU 1 Mu1.0161 In1.007 0.22456673 0.00000784 -0.00001616 0.00000000 VJTU 1 Mu1.0162 In1.007 0.22915836 0.00000118 -0.00001375 0.00000000 VJTU 1 Mu1.0163 In1.007 0.23205868 0.00000774 -0.00001045 0.00000000 VJTU 1 Mu1.0164 In1.007 0.23384163 0.00000784 -0.00001169 0.00000000 VJTU 1 Mu1.0165 In1.007 0.23990182 0.00002493 -0.00001922 0.00000000 VJTU 1 Mu1.0166 In1.007 0.24191984 -0.00000803 0.00000611 0.00000000 VJTU 1 Mu1.0167 In1.007 0.25343768 0.00001527 -0.00002155 0.00000000 VJTU 1 Mu1.0168 In1.007 0.25621753 0.00003466 -0.00004854 0.00000000 VJTU 1 Mu1.0169 In1.007 0.25656991 0.00003317 -0.00004881 0.00000000 VJTU 1 Mu1.0170 In1.007 0.25861480 -0.00000279 -0.00000309 0.00000000 VJTU 1 Mu1.0171 In1.007 0.26604998 0.00000116 0.00000398 0.00000000 VJTU 1 Mu1.0172 In1.007 0.26898704 -0.00001985 0.00002208 0.00000000 VJTU 1 Mu1.0173 In1.007 0.27357008 0.00003090 -0.00004304 0.00000000 VJTU 1 Mu1.0174 In1.007 0.27740133 0.00004264 -0.00004861 0.00000000 VJTU 1 Mu1.0175 In1.007 0.27887103 0.00004811 -0.00006372 0.00000000 VJTU 1 Mu1.0176 In1.007 0.28234209 -0.00003622 0.00005234 0.00000000 VJTU 1 Mu1.0177 In1.007 0.28323804 -0.00000453 0.00000345 0.00000000 VJTU 1 Mu1.0178 In1.007 0.28647297 0.00000951 -0.00001279 0.00000000 VJTU 1 Mu1.0179 In1.007 0.28842961 0.00007159 -0.00009490 -0.00000001 VJTU 1 Mu1.0180 In1.007 0.28966444 -0.00000380 0.00000428 0.00000000 VJTU 1 Mu1.0181 In1.007 0.29156762 -0.00006510 0.00008028 -0.00000001 VJTU 1 Mu1.0182 In1.007 0.29445113 0.00003242 -0.00002571 0.00000000 VJTU 1 Mu1.0183 In1.007 0.29479343 0.00007582 -0.00011201 -0.00000001 VJTU 1 Mu1.0184 In1.007 0.29530683 -0.00000088 -0.00002461 0.00000000 VJTU 1 Mu1.0185 In1.007 0.29666798 0.00000325 -0.00001985 0.00000000 VJTU 1 Mu1.0186 In1.007 0.29752427 -0.00006033 0.00006779 0.00000000 VJTU 1 Mu1.0187 In1.007 0.29934153 -0.00001925 0.00004869 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.35259885 -0.00000051 -0.00000031 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.34678579 0.00004070 0.00005362 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.32090141 0.00000006 0.00000191 0.00000000 VJTU 1 Mu1.0004 In1.008 -0.29923870 0.00000338 -0.00000144 0.00000000 VJTU 1 Mu1.0005 In1.008 -0.29509325 -0.00000577 -0.00000760 0.00000000 VJTU 1 Mu1.0006 In1.008 -0.28028375 0.00000884 0.00001210 0.00000000 VJTU 1 Mu1.0007 In1.008 -0.26768884 0.00001258 0.00001730 0.00000000 VJTU 1 Mu1.0008 In1.008 -0.25698621 0.00000172 0.00000050 0.00000000 VJTU 1 Mu1.0009 In1.008 -0.25517736 -0.00000314 -0.00000365 0.00000000 VJTU 1 Mu1.0010 In1.008 -0.24967416 -0.00000064 0.00000477 0.00000000 VJTU 1 Mu1.0011 In1.008 -0.24683564 -0.00000326 -0.00000358 0.00000000 VJTU 1 Mu1.0012 In1.008 -0.23628468 -0.00002203 -0.00002733 0.00000000 VJTU 1 Mu1.0013 In1.008 -0.23149660 0.00000829 0.00000764 0.00000000 VJTU 1 Mu1.0014 In1.008 -0.22479134 0.00000367 0.00000388 0.00000000 VJTU 1 Mu1.0015 In1.008 -0.22118318 -0.00002348 -0.00002572 0.00000000 VJTU 1 Mu1.0016 In1.008 -0.21763933 0.00001486 0.00001604 0.00000000 VJTU 1 Mu1.0017 In1.008 -0.21602955 0.00000068 0.00000237 0.00000000 VJTU 1 Mu1.0018 In1.008 -0.20363276 0.00001614 0.00001642 0.00000000 VJTU 1 Mu1.0019 In1.008 -0.19715352 -0.00000682 -0.00000654 0.00000000 VJTU 1 Mu1.0020 In1.008 -0.17752977 -0.00000559 -0.00000666 0.00000000 VJTU 1 Mu1.0021 In1.008 -0.17174193 0.00000356 0.00000244 0.00000000 VJTU 1 Mu1.0022 In1.008 -0.08612976 0.00001889 0.00001377 0.00000000 VJTU 1 Mu1.0023 In1.008 -0.07159828 -0.00008149 -0.00003792 0.00000000 VJTU 1 Mu1.0024 In1.008 -0.06800339 -0.00000543 0.00000352 0.00000000 VJTU 1 Mu1.0025 In1.008 -0.06390300 0.00004353 0.00001677 0.00000000 VJTU 1 Mu1.0026 In1.008 -0.06342662 -0.00001288 -0.00000592 0.00000000 VJTU 1 Mu1.0027 In1.008 -0.05714468 0.00002918 0.00001400 0.00000000 VJTU 1 Mu1.0028 In1.008 -0.05422803 -0.00000789 -0.00000443 0.00000000 VJTU 1 Mu1.0029 In1.008 -0.04799916 0.00008008 0.00002688 0.00000000 VJTU 1 Mu1.0030 In1.008 -0.04648261 -0.00002769 -0.00000933 0.00000000 VJTU 1 Mu1.0031 In1.008 -0.04418300 0.00003292 0.00000912 0.00000000 VJTU 1 Mu1.0032 In1.008 -0.04224881 -0.00002499 -0.00000810 0.00000000 VJTU 1 Mu1.0033 In1.008 -0.03955960 -0.00002155 -0.00000671 0.00000000 VJTU 1 Mu1.0034 In1.008 -0.03930319 0.00001517 0.00000488 0.00000000 VJTU 1 Mu1.0035 In1.008 -0.03874747 -0.00000937 -0.00000296 0.00000000 VJTU 1 Mu1.0036 In1.008 -0.03563466 0.00001988 0.00000364 0.00000000 VJTU 1 Mu1.0037 In1.008 -0.03364943 -0.00002428 -0.00000626 0.00000000 VJTU 1 Mu1.0038 In1.008 -0.03203181 0.00000721 0.00000289 0.00000000 VJTU 1 Mu1.0039 In1.008 -0.02953882 -0.00003381 -0.00000740 0.00000000 VJTU 1 Mu1.0040 In1.008 -0.02793021 0.00000963 0.00000309 0.00000000 VJTU 1 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Mu2.0020 In2.003 In1.015 0.27123935 -0.00012677 0.00017868 -0.00000002 VJTIP 2 Mu2.0021 In2.003 In1.015 0.27629002 0.00032134 -0.00043205 -0.00000014 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.15213477 0.00000455 -0.00000318 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.14351981 -0.00003489 -0.00003102 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.13029387 0.00006329 0.00005146 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.10742941 0.00003670 0.00004014 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.09921840 -0.00004761 -0.00003229 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.09466238 0.00005563 0.00003749 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.08969001 -0.00000782 -0.00001289 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.08141559 0.00001487 0.00000623 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 -0.05972489 0.00005241 0.00002876 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 -0.04608061 -0.00000818 0.00001024 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 -0.03726207 0.00007627 0.00002350 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 -0.00324018 -0.00002031 -0.00000060 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.016 0.12184632 0.00007151 -0.00006636 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.016 0.16135589 -0.00013388 0.00011382 -0.00000002 VJTIP 2 Mu2.0015 In2.003 In1.016 0.19023494 -0.00005335 0.00005169 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.016 0.19264284 0.00005345 -0.00006783 0.00000000 VJTIP 2 Mu2.0017 In2.003 In1.016 0.20871278 -0.00006964 0.00006631 0.00000000 VJTIP 2 Mu2.0018 In2.003 In1.016 0.22206636 -0.00053829 0.00067724 -0.00000036 VJTIP 2 Mu2.0019 In2.003 In1.016 0.24040709 0.00009754 -0.00013018 -0.00000001 VJTIP 2 Mu2.0020 In2.003 In1.016 0.24164595 -0.00006910 0.00011148 -0.00000001 VJTIP 2 Mu2.0021 In2.003 In1.016 0.24669662 -0.00030261 0.00038768 -0.00000012 VJTIP 2 Mu2.0022 In2.003 In1.016 0.27377316 -0.00032154 0.00044136 -0.00000014 VJTIP 2 Mu2.0023 In2.003 In1.016 0.29082910 0.00041981 -0.00058885 -0.00000025 VJTIP 2 Mu2.0024 In2.003 In1.016 0.29279927 0.00021669 -0.00026173 -0.00000006 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.16495936 0.00002991 0.00002357 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.15634441 -0.00003427 -0.00002832 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.14311846 -0.00006645 -0.00005089 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.12025400 -0.00001724 -0.00001491 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.017 -0.11204300 0.00005926 0.00003919 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.017 -0.10748697 -0.00001541 -0.00001117 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.017 -0.10251460 -0.00000240 -0.00000035 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.017 -0.09424019 -0.00007219 -0.00004405 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.017 -0.07254949 -0.00006957 -0.00002280 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.017 -0.05890520 0.00016034 0.00005893 0.00000001 VJTIP 2 Mu2.0011 In2.003 In1.017 -0.05008666 -0.00000484 -0.00000421 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.017 -0.01606477 0.00000962 0.00000177 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.017 0.10902172 0.00005294 -0.00003880 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.017 0.14853130 -0.00018600 0.00017689 -0.00000003 VJTIP 2 Mu2.0015 In2.003 In1.017 0.17741034 -0.00001185 0.00001306 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.017 0.17981825 -0.00018300 0.00020712 -0.00000004 VJTIP 2 Mu2.0017 In2.003 In1.017 0.19588818 0.00019911 -0.00026293 -0.00000005 VJTIP 2 Mu2.0018 In2.003 In1.017 0.20924177 0.00053266 -0.00065140 -0.00000035 VJTIP 2 Mu2.0019 In2.003 In1.017 0.22758250 -0.00040865 0.00054237 -0.00000022 VJTIP 2 Mu2.0020 In2.003 In1.017 0.22882136 0.00002855 -0.00003075 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.017 0.23387203 -0.00007171 0.00009551 -0.00000001 VJTIP 2 Mu2.0022 In2.003 In1.017 0.26094857 0.00018804 -0.00023556 -0.00000004 VJTIP 2 Mu2.0023 In2.003 In1.017 0.27800451 0.00035973 -0.00051403 -0.00000018 VJTIP 2 Mu2.0024 In2.003 In1.017 0.27997468 0.00032108 -0.00051728 -0.00000017 VJTIP 2 Mu2.0001 In2.004 In1.007 0.04964371 -0.00000409 0.00000423 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 0.05825866 0.00004424 -0.00001965 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.07148460 0.00001808 -0.00000487 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.09434906 0.00003773 -0.00002353 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.10256007 -0.00001064 0.00000578 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.10711609 -0.00001402 0.00001239 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.11208846 0.00006039 -0.00005008 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.12036288 -0.00000007 -0.00000728 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.14205358 0.00022340 -0.00016477 -0.00000004 VJTIP 2 Mu2.0010 In2.004 In1.007 0.15569787 -0.00015288 0.00013388 -0.00000002 VJTIP 2 Mu2.0011 In2.004 In1.007 0.16451640 -0.00008286 0.00007838 -0.00000001 VJTIP 2 Mu2.0012 In2.004 In1.007 0.19853830 -0.00005013 0.00005838 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 0.02557194 0.00000619 -0.00000075 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 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0.00000000 VJTIP 2 Mu2.0015 In2.004 In1.009 -0.18515619 -0.00015780 -0.00019199 0.00000003 VJTIP 2 Mu2.0016 In2.004 In1.009 -0.18274828 0.00022281 0.00024005 0.00000005 VJTIP 2 Mu2.0017 In2.004 In1.009 -0.16667835 -0.00037343 -0.00047482 0.00000018 VJTIP 2 Mu2.0018 In2.004 In1.009 -0.15332476 -0.00008506 -0.00007390 0.00000001 VJTIP 2 Mu2.0019 In2.004 In1.009 -0.13498403 0.00032092 0.00026111 0.00000008 VJTIP 2 Mu2.0020 In2.004 In1.009 -0.13374517 -0.00015922 -0.00015087 0.00000002 VJTIP 2 Mu2.0021 In2.004 In1.009 -0.12869450 -0.00016100 -0.00017996 0.00000003 VJTIP 2 Mu2.0022 In2.004 In1.009 -0.10161796 -0.00000979 -0.00000875 0.00000000 VJTIP 2 Mu2.0023 In2.004 In1.009 -0.08456202 0.00172954 0.00090066 0.00000156 VJTIP 2 Mu2.0024 In2.004 In1.009 -0.08259185 0.00127249 0.00066911 0.00000085 VJTIP 2 Mu2.0001 In2.004 In1.010 -0.61043360 -0.00000760 -0.00001060 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.010 -0.60181865 0.00000478 -0.00001163 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.010 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0.00031112 0.00047748 0.00000015 VJTIP 2 Mu2.0015 In2.006 In1.016 -0.55859600 0.00007979 0.00009284 0.00000001 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.55618809 -0.00040319 -0.00051669 0.00000021 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.54011816 -0.00031020 -0.00037679 0.00000012 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.52676457 -0.00039941 -0.00049844 0.00000020 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.50842384 -0.00016926 -0.00023433 0.00000004 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.50718498 0.00115043 0.00144446 0.00000166 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.50213431 0.00048456 0.00081652 0.00000040 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.47505777 0.00097525 0.00136182 0.00000133 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.45800183 0.00143971 0.00175790 0.00000253 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.45603166 0.00091272 0.00094212 0.00000086 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.91379029 0.00005477 0.00005830 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.90517534 -0.00002737 0.00001883 0.00000000 VJTIP 2 Mu2.0003 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0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.56901269 -0.00001760 -0.00001439 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.55294275 0.00024283 0.00038073 0.00000009 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.53958917 0.00049992 0.00065272 0.00000033 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.52124843 0.00035360 0.00038318 0.00000014 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.52000957 0.00104433 0.00148977 0.00000156 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.51495890 -0.00006409 -0.00018008 0.00000001 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.48788236 -0.00011630 -0.00024474 0.00000003 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.47082643 0.00096227 0.00124022 0.00000119 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.46885625 0.00084581 0.00136190 0.00000115 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.09481012 0.00001819 0.00002017 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.08619517 -0.00010284 -0.00006485 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.07296923 0.00005536 0.00003290 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.05010477 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0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 -0.01282773 0.00000351 0.00000011 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 -0.00400919 -0.00011014 -0.00000357 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.008 0.03001270 0.00009873 -0.00001829 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.008 0.15509920 -0.00001617 -0.00000624 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.008 0.19460877 -0.00012384 0.00012785 -0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.008 0.22348781 -0.00017307 0.00024313 -0.00000004 VJTIP 2 Mu2.0016 In2.007 In1.008 0.22589572 0.00005959 -0.00005368 0.00000000 VJTIP 2 Mu2.0017 In2.007 In1.008 0.24196565 0.00013208 -0.00014208 -0.00000002 VJTIP 2 Mu2.0018 In2.007 In1.008 0.25531924 0.00130735 -0.00174956 -0.00000229 VJTIP 2 Mu2.0019 In2.007 In1.008 0.27365997 -0.00024402 0.00035876 -0.00000009 VJTIP 2 Mu2.0020 In2.007 In1.008 0.27489883 -0.00095533 0.00134808 -0.00000129 VJTIP 2 Mu2.0021 In2.007 In1.008 0.27994950 0.00025463 -0.00034636 -0.00000009 VJTIP 2 Mu2.0001 In2.007 In1.009 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0.00012585 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.73304654 -0.00009653 -0.00002488 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.71018208 -0.00000930 -0.00006237 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.70197107 0.00005150 0.00001640 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.69741505 -0.00003973 -0.00001700 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.010 -0.69244268 0.00002204 0.00001165 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 -0.68416826 0.00019355 0.00013861 0.00000003 VJTIP 2 Mu2.0009 In2.007 In1.010 -0.66247756 -0.00010355 -0.00006177 0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.010 -0.64883327 -0.00012563 -0.00026226 0.00000003 VJTIP 2 Mu2.0011 In2.007 In1.010 -0.64001474 -0.00008163 -0.00011018 0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.010 -0.60599284 0.00006138 0.00007105 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.010 -0.48090635 -0.00008417 -0.00013372 0.00000001 VJTIP 2 Mu2.0014 In2.007 In1.010 -0.44139677 0.00016721 0.00025517 0.00000004 VJTIP 2 Mu2.0015 In2.007 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0.00002422 0.00000506 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.73276492 -0.00002551 -0.00002438 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.72779255 0.00000117 0.00001594 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.71951813 0.00007751 -0.00001725 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.69782744 -0.00010298 -0.00006604 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.68418315 0.00000272 0.00010653 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.67536461 -0.00004073 -0.00002263 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.64134272 0.00002630 0.00000200 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.51625622 -0.00001826 0.00000908 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.47674665 0.00017271 0.00024849 0.00000004 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.44786761 0.00008997 0.00013730 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.44545970 -0.00004652 -0.00008017 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.42938977 -0.00025692 -0.00029104 0.00000007 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.41603618 0.00027127 0.00034475 0.00000009 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.39769545 0.00018245 0.00027934 0.00000005 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.39645659 -0.00015092 -0.00023343 0.00000004 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.39140592 0.00022225 0.00044429 0.00000010 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.36432938 0.00021687 0.00027779 0.00000006 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.34727344 -0.00001602 -0.00001928 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.010 -0.34530327 0.00009351 0.00010556 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.79738885 0.00000641 0.00001359 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.78877390 0.00000502 0.00000618 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.77554796 0.00008219 0.00002733 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.75268350 -0.00003585 -0.00006533 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.74447249 -0.00005848 -0.00004354 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.73991646 0.00002818 0.00001390 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.73494409 -0.00000915 -0.00000153 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 -0.72666968 -0.00001281 0.00017038 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 -0.70497898 0.00001353 -0.00006332 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.011 -0.69133469 -0.00009335 -0.00026048 0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.011 -0.68251616 0.00005551 0.00002305 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.011 -0.64849426 -0.00000349 0.00002329 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 -0.52340777 0.00004252 0.00003287 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.011 -0.48389819 -0.00011146 -0.00018562 0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.011 -0.45501915 -0.00017768 -0.00027621 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.011 -0.45261125 0.00013159 0.00018770 0.00000002 VJTIP 2 Mu2.0017 In2.008 In1.011 -0.43654131 -0.00017510 -0.00016593 0.00000003 VJTIP 2 Mu2.0018 In2.008 In1.011 -0.42318773 -0.00060027 -0.00074678 0.00000045 VJTIP 2 Mu2.0019 In2.008 In1.011 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0.00083057 0.00000047 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.47180734 0.00048994 0.00074838 0.00000037 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.44473079 0.00028327 0.00039781 0.00000011 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.42767486 -0.00012358 -0.00015900 0.00000002 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.42570468 0.00003208 0.00004867 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.88056631 -0.00003502 -0.00002549 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.87195136 0.00004357 -0.00001297 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.85872541 -0.00012287 -0.00002773 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.83586095 0.00009851 0.00010288 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.82764995 0.00002829 0.00000213 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.82309392 -0.00005651 -0.00004263 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.81812155 -0.00000400 -0.00001619 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.80984713 0.00011582 0.00001610 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 -0.78815644 0.00003278 0.00006936 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.013 -0.77451215 0.00009412 0.00018061 0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.013 -0.76569361 0.00009569 0.00014784 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 -0.73167172 0.00003111 0.00002710 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.013 -0.60658522 -0.00004105 -0.00002295 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.013 -0.56707565 0.00013705 0.00019742 0.00000003 VJTIP 2 Mu2.0015 In2.008 In1.013 -0.53819661 0.00017661 0.00026692 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.013 -0.53578870 0.00017132 0.00031528 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.013 -0.51971877 0.00008329 0.00009643 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.013 -0.50636518 0.00053972 0.00082878 0.00000045 VJTIP 2 Mu2.0019 In2.008 In1.013 -0.48802445 0.00070370 0.00108326 0.00000076 VJTIP 2 Mu2.0020 In2.008 In1.013 -0.48678559 0.00036744 0.00045667 0.00000017 VJTIP 2 Mu2.0021 In2.008 In1.013 -0.48173492 -0.00026276 -0.00029317 0.00000008 VJTIP 2 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0.19277260 -0.00000363 -0.00000473 0.00000000 VJTIP 2 Mu2.0016 In2.009 In1.007 0.19518051 0.00024798 -0.00028764 -0.00000007 VJTIP 2 Mu2.0017 In2.009 In1.007 0.21125044 -0.00007829 0.00010337 -0.00000001 VJTIP 2 Mu2.0018 In2.009 In1.007 0.22460403 -0.00195413 0.00243923 -0.00000477 VJTIP 2 Mu2.0019 In2.009 In1.007 0.24294476 0.00083695 -0.00109746 -0.00000092 VJTIP 2 Mu2.0020 In2.009 In1.007 0.24418362 0.00051825 -0.00069541 -0.00000036 VJTIP 2 Mu2.0021 In2.009 In1.007 0.24923429 -0.00006527 0.00008508 -0.00000001 VJTIP 2 Mu2.0022 In2.009 In1.007 0.27631083 -0.00080061 0.00109072 -0.00000087 VJTIP 2 Mu2.0023 In2.009 In1.007 0.29336677 -0.00021309 0.00030408 -0.00000006 VJTIP 2 Mu2.0024 In2.009 In1.007 0.29533694 0.00004724 -0.00006969 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 -0.17366886 -0.00003274 -0.00003032 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 -0.16505391 0.00013537 0.00013646 0.00000002 VJTIP 2 Mu2.0003 In2.009 In1.008 -0.15182797 -0.00007364 -0.00006206 0.00000000 VJTIP 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0.00006595 0.00007340 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 -0.78178217 -0.00009175 -0.00010706 0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.014 -0.65669568 0.00013726 0.00016198 0.00000002 VJTIP 2 Mu2.0014 In2.009 In1.014 -0.61718610 -0.00055303 -0.00075809 0.00000042 VJTIP 2 Mu2.0015 In2.009 In1.014 -0.58830706 0.00076025 0.00104195 0.00000079 VJTIP 2 Mu2.0016 In2.009 In1.014 -0.58589916 -0.00177997 -0.00240962 0.00000429 VJTIP 2 Mu2.0017 In2.009 In1.014 -0.56982922 0.00026559 0.00033805 0.00000009 VJTIP 2 Mu2.0018 In2.009 In1.014 -0.55647563 0.00027856 0.00035549 0.00000010 VJTIP 2 Mu2.0019 In2.009 In1.014 -0.53813490 0.00037481 0.00052495 0.00000020 VJTIP 2 Mu2.0020 In2.009 In1.014 -0.53689604 -0.00044756 -0.00066457 0.00000030 VJTIP 2 Mu2.0021 In2.009 In1.014 -0.53184537 -0.00003386 -0.00001392 0.00000000 VJTIP 2 Mu2.0022 In2.009 In1.014 -0.50476883 -0.00040017 -0.00058698 0.00000023 VJTIP 2 Mu2.0023 In2.009 In1.014 -0.48771290 -0.00017951 -0.00032319 0.00000006 VJTIP 2 Mu2.0024 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0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 -0.66951249 -0.00010560 -0.00015567 0.00000002 VJTIP 2 Mu2.0014 In2.009 In1.015 -0.63000292 0.00005022 0.00005989 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.015 -0.60112387 -0.00016157 -0.00017776 0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.015 -0.59871597 0.00093906 0.00131751 0.00000124 VJTIP 2 Mu2.0017 In2.009 In1.015 -0.58264603 0.00008841 0.00011438 0.00000001 VJTIP 2 Mu2.0018 In2.009 In1.015 -0.56929245 0.00110963 0.00141615 0.00000157 VJTIP 2 Mu2.0019 In2.009 In1.015 -0.55095172 0.00017253 0.00022920 0.00000004 VJTIP 2 Mu2.0020 In2.009 In1.015 -0.54971286 0.00035643 0.00049867 0.00000018 VJTIP 2 Mu2.0021 In2.009 In1.015 -0.54466219 -0.00033180 -0.00043749 0.00000015 VJTIP 2 Mu2.0022 In2.009 In1.015 -0.51758564 -0.00004530 -0.00007224 0.00000000 VJTIP 2 Mu2.0023 In2.009 In1.015 -0.50052971 0.00013045 0.00020774 0.00000003 VJTIP 2 Mu2.0024 In2.009 In1.015 -0.49855953 0.00005390 0.00009940 0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.97308697 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In2.009 In1.016 -0.65959631 -0.00035819 -0.00047692 0.00000017 VJTIP 2 Mu2.0015 In2.009 In1.016 -0.63071727 0.00036322 0.00048914 0.00000018 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.62830937 0.00105039 0.00146835 0.00000154 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.61223943 0.00020177 0.00025427 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.016 -0.59888585 0.00072787 0.00092809 0.00000068 VJTIP 2 Mu2.0019 In2.009 In1.016 -0.58054511 0.00077036 0.00103690 0.00000080 VJTIP 2 Mu2.0020 In2.009 In1.016 -0.57930625 0.00083419 0.00109895 0.00000092 VJTIP 2 Mu2.0021 In2.009 In1.016 -0.57425558 -0.00086736 -0.00114945 0.00000100 VJTIP 2 Mu2.0022 In2.009 In1.016 -0.54717904 -0.00085703 -0.00119025 0.00000102 VJTIP 2 Mu2.0023 In2.009 In1.016 -0.53012311 -0.00001009 0.00000164 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.016 -0.52815293 0.00016230 0.00023825 0.00000004 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.98591156 0.00004779 0.00005365 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.97729661 -0.00023631 -0.00026602 0.00000006 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.96407067 -0.00020427 -0.00022668 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.94120621 0.00015059 0.00015588 0.00000002 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.93299520 0.00005546 0.00006712 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.92843918 -0.00007132 -0.00008324 0.00000001 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.92346681 0.00002040 0.00002829 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.91519239 0.00031402 0.00035748 0.00000011 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.89350169 0.00011415 0.00011450 0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.87985741 0.00019396 0.00020008 0.00000004 VJTIP 2 Mu2.0011 In2.009 In1.017 -0.87103887 0.00013325 0.00014158 0.00000002 VJTIP 2 Mu2.0012 In2.009 In1.017 -0.83701698 -0.00002548 -0.00003336 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.71193048 -0.00003423 -0.00003992 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.67242091 -0.00058944 -0.00079033 0.00000047 VJTIP 2 Mu2.0015 In2.009 In1.017 -0.64354186 0.00079146 0.00110267 0.00000087 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.64113396 -0.00068732 -0.00096152 0.00000066 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.62506402 0.00020923 0.00027380 0.00000006 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.61171044 0.00074626 0.00090802 0.00000068 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59336971 0.00084268 0.00111473 0.00000094 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59213085 0.00020264 0.00028133 0.00000006 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.58708018 -0.00035240 -0.00045528 0.00000016 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.56000363 -0.00067749 -0.00092651 0.00000063 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.54294770 -0.00016106 -0.00026199 0.00000004 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.54097752 -0.00000086 -0.00000750 0.00000000 VJTIM 1 Mu1.0006 In1.004 In1.003 4.23075965 0.15954948 -0.03780860 -0.00603234 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.08740223 0.00000671 0.00000334 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.03311306 0.00000574 0.00000130 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.11424526 -0.00001388 0.00001242 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.17829852 -0.00000123 0.00000921 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.18854430 -0.00003062 0.00005225 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.19513365 0.00007683 -0.00011893 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.21274107 0.00001417 -0.00001654 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.28411505 0.00000799 -0.00001193 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.11147400 0.00001907 -0.00000814 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.05718482 0.00001739 -0.00000067 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.09017350 -0.00019444 0.00009451 -0.00000002 VJTIM 1 Mu1.0004 In1.009 In1.008 0.15422676 -0.00010944 0.00006199 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.16447253 -0.00001620 -0.00022795 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.17106189 0.00021225 0.00022983 0.00000005 VJTIM 1 Mu1.0007 In1.009 In1.008 0.18866931 0.00000583 0.00001245 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.26004328 0.00001632 -0.00002158 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.17030995 0.00000749 0.00000717 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.11602077 0.00001171 0.00000749 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.03133755 -0.00010052 0.00001975 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.09539081 -0.00005340 0.00004220 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.007 0.10563658 -0.00000651 0.00001492 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.007 0.11222594 0.00010716 -0.00010747 -0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.007 0.12983336 -0.00002563 0.00001256 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.007 0.20120733 -0.00005060 0.00003888 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.007 0.24615930 -0.00004686 0.00004488 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.19438171 0.00002148 0.00000383 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.14009253 0.00001204 -0.00000595 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 0.00726578 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In1.009 -0.44733624 0.00001939 0.00002227 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.37596226 0.00002739 0.00001700 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.009 -0.33101030 0.00009065 0.00010451 0.00000001 VJTIM 1 Mu1.0010 In1.010 In1.009 -0.23503144 0.00002871 0.00000777 0.00000000 VJTIM 1 Mu1.0011 In1.010 In1.009 -0.23421092 0.00001379 -0.00000346 0.00000000 VJTIM 1 Mu1.0012 In1.010 In1.009 -0.22753429 0.00001291 -0.00001495 0.00000000 VJTIM 1 Mu1.0013 In1.010 In1.009 -0.18706255 0.00014413 0.00011755 0.00000002 VJTIM 1 Mu1.0014 In1.010 In1.009 -0.18610561 0.00002134 -0.00001267 0.00000000 VJTIM 1 Mu1.0015 In1.010 In1.009 -0.17836872 -0.00006151 -0.00009311 0.00000001 VJTIM 1 Mu1.0016 In1.010 In1.009 -0.15952603 0.00017840 0.00015982 0.00000003 VJTIM 1 Mu1.0017 In1.010 In1.009 -0.15488516 -0.00019958 -0.00017283 0.00000003 VJTIM 1 Mu1.0018 In1.010 In1.009 -0.11612708 -0.00049389 -0.00032184 0.00000016 VJTIM 1 Mu1.0019 In1.010 In1.009 -0.10681344 -0.00064047 -0.00038645 0.00000025 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0.00001665 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.008 0.00011424 -0.00006920 0.00000006 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.008 0.06416750 -0.00010894 0.00003579 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.008 0.07441328 -0.00013728 -0.00009804 0.00000001 VJTIM 1 Mu1.0006 In1.011 In1.008 0.08100263 -0.00014408 -0.00009129 0.00000001 VJTIM 1 Mu1.0007 In1.011 In1.008 0.09861005 -0.00001174 0.00000004 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.008 0.16998403 -0.00004137 0.00003024 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.008 0.21493599 0.00002484 -0.00006009 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.75463109 -0.00003857 -0.00006708 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.70034191 0.00004041 0.00002218 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.55298359 -0.00125502 -0.00133394 0.00000167 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.48893033 -0.00000734 -0.00001695 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.47868455 0.00055535 0.00089449 0.00000050 VJTIM 1 Mu1.0006 In1.011 In1.009 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0.00006019 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.32453992 -0.00009745 -0.00013823 0.00000001 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.31786329 0.00008911 0.00015083 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.27739155 0.00022780 0.00031856 0.00000007 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.27643461 0.00006817 0.00009818 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.26869772 -0.00041157 -0.00057303 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.24985503 0.00003847 0.00004637 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24521416 -0.00010424 -0.00013368 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20645608 0.00092767 0.00093325 0.00000087 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19714244 -0.00095035 -0.00092519 0.00000088 VJTIM 1 Mu1.0020 In1.013 In1.009 0.03982595 -0.00039649 0.00009403 -0.00000004 VJTIM 1 Mu1.0021 In1.013 In1.009 0.04305882 -0.00030153 0.00007872 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.92071626 0.00003976 0.00006407 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 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Mu1.0015 In1.013 In1.010 -0.35160543 -0.00019148 -0.00031253 0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.33276274 -0.00000632 0.00003635 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.32812188 -0.00022703 -0.00027817 0.00000006 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.28936379 -0.00005254 -0.00004517 0.00000000 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.28005015 -0.00071748 -0.00084131 0.00000060 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.04308176 0.00010328 0.00002194 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.03984890 -0.00088263 -0.00019975 0.00000018 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.92786780 -0.00008863 -0.00005205 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.87357862 -0.00011473 -0.00013221 0.00000002 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.72622030 -0.00021912 -0.00019486 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.66216704 -0.00036252 -0.00036884 0.00000013 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.65192127 -0.00002453 -0.00020227 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.64533192 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Mu1.0019 In1.013 In1.011 -0.28720169 0.00098933 0.00114769 0.00000114 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.05023331 0.00005592 0.00001409 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04700044 0.00231963 0.00061073 0.00000142 VJTIM 1 Mu1.0001 In1.013 In1.012 -1.00111767 -0.00002821 -0.00000523 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.94682849 -0.00002644 -0.00002024 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.79947017 0.00034743 0.00026751 0.00000009 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.73541691 0.00030331 0.00037125 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.72517114 0.00019668 0.00007949 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.71858179 -0.00058646 -0.00055221 0.00000032 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.70097436 -0.00003440 -0.00003337 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.62960039 -0.00004871 -0.00006265 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58464843 -0.00008134 -0.00008644 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48866957 -0.00004270 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In1.007 -0.23702312 -0.00003453 -0.00003022 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.08966481 0.00034541 0.00017328 0.00000006 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.02561155 0.00032552 0.00004591 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.01536577 -0.00051761 -0.00004966 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.00877642 -0.00026553 -0.00001376 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00883100 -0.00001237 0.00000091 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.08020498 -0.00006564 0.00002899 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12515694 -0.00000432 -0.00000869 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.22113580 0.00001745 -0.00001982 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.22195632 0.00007034 -0.00006703 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22863295 -0.00013078 0.00013547 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26910469 0.00017328 -0.00016895 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.27006163 -0.00027849 0.00028445 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27779852 0.00012768 -0.00011917 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29664121 -0.00026558 0.00027738 -0.00000007 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.31538406 0.00001257 -0.00000613 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.26109489 -0.00004908 -0.00000835 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.11373657 0.00006163 0.00002390 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.04968331 0.00021352 0.00003805 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.03943753 -0.00035769 0.00005522 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.03284818 -0.00023009 0.00001909 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.01524076 -0.00002598 -0.00000207 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.05613322 0.00000457 -0.00000475 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.10108518 0.00006163 -0.00001718 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19706404 0.00002971 -0.00004052 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19788456 0.00002312 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Mu1.0020 In1.014 In1.009 0.00915260 0.00043748 -0.00002175 -0.00000001 VJTIM 1 Mu1.0021 In1.014 In1.009 0.01238546 0.00051317 -0.00003434 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.95138961 -0.00002627 -0.00001928 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.89710043 -0.00013439 -0.00007554 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.74974211 -0.00153664 -0.00142854 0.00000220 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.68568885 0.00044950 0.00043317 0.00000019 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.67544308 -0.00074050 -0.00059468 0.00000044 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.66885373 -0.00108656 -0.00096314 0.00000105 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.65124630 -0.00003996 -0.00004646 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.57987233 0.00002235 -0.00000804 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.53492037 0.00005660 0.00006950 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.43894150 -0.00014359 -0.00016395 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.43812098 0.00007024 0.00005969 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.43144436 0.00014722 0.00024528 0.00000004 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.39097262 -0.00014902 -0.00018533 0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.39001568 0.00019048 0.00022942 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38227879 -0.00034625 -0.00041434 0.00000014 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36343610 -0.00003505 -0.00003317 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35879523 0.00001640 0.00002671 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.32003715 -0.00008306 -0.00009112 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31072351 0.00020814 0.00025563 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.07375512 0.00002559 0.00000288 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.07052225 -0.00062941 -0.00025970 0.00000016 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.95854115 -0.00003594 -0.00001137 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.90425197 0.00011612 0.00001654 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.75689366 -0.00107838 -0.00092968 0.00000100 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.69284040 -0.00028748 -0.00024419 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.68259462 0.00096914 0.00044848 0.00000043 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.67600527 0.00066517 0.00034684 0.00000023 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.65839785 0.00007659 0.00008623 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.58702387 0.00000173 0.00002479 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54207191 -0.00027778 -0.00029064 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44609305 -0.00022651 -0.00024164 0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44527253 0.00008092 0.00001191 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.43859590 -0.00017671 -0.00026494 0.00000005 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.39812416 -0.00009600 0.00001690 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.39716722 0.00040836 0.00046045 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.38943033 0.00032068 0.00038200 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.37058764 0.00022228 0.00024653 0.00000005 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36594678 -0.00007034 -0.00011053 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.32718869 -0.00036673 -0.00042543 0.00000016 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.31787505 -0.00017707 -0.00027003 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.08090666 0.00097559 0.00042921 0.00000042 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.07767379 0.00296200 0.00128323 0.00000380 VJTIM 1 Mu1.0001 In1.014 In1.012 -1.03179102 -0.00001243 -0.00000923 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.97750185 -0.00012485 -0.00007817 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.83014353 -0.00195687 -0.00156549 0.00000306 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.76609027 0.00095979 0.00082627 0.00000079 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.75584449 -0.00085084 -0.00074664 0.00000064 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.74925514 -0.00122848 -0.00102819 0.00000126 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.73164772 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Mu1.0020 In1.014 In1.012 -0.15415653 0.00029521 0.00022746 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.15092366 0.00059861 0.00045339 0.00000027 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.04171861 -0.00003235 -0.00005170 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.98742943 -0.00005296 0.00004615 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.84007111 0.00058638 0.00043400 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.77601785 -0.00077057 -0.00074744 0.00000058 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.76577208 0.00005917 0.00043897 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.75918273 -0.00037640 -0.00010205 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74157530 -0.00002989 -0.00005013 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.67020133 0.00008760 0.00007427 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62524937 0.00013315 0.00014006 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.52927050 0.00024773 0.00026072 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52844998 -0.00014968 -0.00006319 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52177336 0.00046672 0.00055483 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48130162 0.00000944 -0.00008857 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48034468 -0.00030000 -0.00033355 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47260779 -0.00022120 -0.00024917 0.00000006 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45376510 0.00033137 0.00036487 0.00000012 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44912423 0.00004704 0.00007320 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41036615 0.00018740 0.00020175 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40105251 0.00018526 0.00029857 0.00000006 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.16408412 -0.00068829 -0.00054472 0.00000037 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.16085125 -0.00128811 -0.00104434 0.00000135 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.30412912 -0.00000801 -0.00000802 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.24983994 0.00000396 0.00000265 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.10248162 -0.00016207 -0.00009099 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.03842836 -0.00030689 -0.00006529 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.02818258 0.00010693 0.00002068 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.02159323 0.00004542 0.00000809 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.00398581 -0.00001957 -0.00000036 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.06738817 0.00000527 -0.00000216 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.11234013 -0.00002770 0.00001944 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20831899 -0.00001000 0.00000980 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20913951 0.00000369 -0.00000423 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21581614 0.00006915 -0.00006707 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25628787 -0.00005894 0.00007552 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25724482 0.00015277 -0.00013712 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26498171 -0.00000268 0.00000485 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.28382440 0.00002196 -0.00002145 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28846526 0.00018552 -0.00018436 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.32820088 -0.00000631 -0.00001353 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.27391170 0.00001255 -0.00001710 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.12655338 0.00005777 0.00005857 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.06250012 -0.00013976 -0.00002622 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.05225435 0.00007783 -0.00004285 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.04566500 0.00031023 -0.00001062 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.02805757 0.00003911 0.00000384 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.04331640 0.00006347 -0.00001534 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08826837 0.00004421 -0.00002269 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18424723 -0.00007635 0.00006566 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18506775 -0.00005166 0.00005763 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.19174438 0.00017176 -0.00016322 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23221611 0.00025609 -0.00023911 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.23317306 0.00015744 -0.00014923 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.24090994 -0.00050354 0.00048213 -0.00000024 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25975264 0.00013276 -0.00012102 -0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26439350 -0.00007738 0.00005503 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.88129871 0.00003711 0.00003941 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.82700953 -0.00001457 -0.00001156 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.67965121 0.00115971 0.00112132 0.00000130 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.61559795 0.00078487 0.00078937 0.00000062 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.60535218 -0.00030496 -0.00034595 0.00000011 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.59876283 -0.00000775 -0.00000604 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.58115540 0.00003676 0.00003774 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.50978143 -0.00001744 -0.00002815 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46482947 0.00005909 0.00006963 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.36885060 0.00006770 0.00005313 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.36803008 -0.00000509 0.00001145 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36135346 -0.00002135 -0.00006408 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32088172 0.00008367 0.00012344 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.31992478 -0.00018465 -0.00020978 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31218789 0.00008392 0.00005448 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29334520 -0.00009338 -0.00009025 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28870433 -0.00035002 -0.00036193 0.00000013 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.24994625 -0.00053089 -0.00059202 0.00000031 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24063261 -0.00059887 -0.00066743 0.00000040 VJTIM 1 Mu1.0020 In1.015 In1.009 -0.00366422 -0.00027733 -0.00000557 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 -0.00043135 -0.00029800 -0.00000068 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.96420642 0.00002216 0.00002198 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.90991725 0.00007109 0.00005323 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.76255893 0.00070319 0.00067703 0.00000048 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.69850567 -0.00029480 -0.00025570 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.68825989 0.00025110 0.00021404 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.68167054 0.00078462 0.00069888 0.00000055 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.66406312 0.00004152 0.00003712 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.59268914 0.00003356 0.00003292 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54773718 0.00004688 0.00004473 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45175832 0.00008256 0.00007996 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45093780 0.00003221 0.00002558 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44426117 -0.00011989 -0.00012887 0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40378943 0.00037868 0.00042139 0.00000016 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40283249 -0.00004966 -0.00003671 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39509560 -0.00027917 -0.00028609 0.00000008 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37625291 0.00012521 0.00014248 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37161205 -0.00007772 -0.00009719 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33285396 0.00016767 0.00019269 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32354032 -0.00029507 -0.00034380 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.08657193 -0.00076642 -0.00036527 0.00000028 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.08333906 -0.00012788 -0.00006244 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.97135797 0.00000095 0.00000527 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.91706879 -0.00007015 -0.00002786 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.76971047 0.00064892 0.00048937 0.00000032 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.70565721 0.00031059 0.00025040 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.69541144 -0.00025453 -0.00006952 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.68882208 -0.00091319 -0.00063359 0.00000058 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.67121466 -0.00005885 -0.00004666 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.59984069 -0.00009128 -0.00010373 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55488872 -0.00010804 -0.00012305 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.45890986 0.00014401 0.00016447 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.45808934 -0.00015111 -0.00010290 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45141271 0.00022618 0.00019217 0.00000004 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41094098 -0.00065775 -0.00065196 0.00000043 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.40998403 -0.00021724 -0.00025414 0.00000006 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40224714 0.00094230 0.00097293 0.00000092 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38340445 -0.00023831 -0.00024151 0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.37876359 0.00010958 0.00013028 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34000551 -0.00027277 -0.00030975 0.00000008 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33069186 0.00039739 0.00045910 0.00000018 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.09372347 0.00082993 0.00047246 0.00000039 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.09049061 0.00041179 0.00023236 0.00000010 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.04460784 0.00001051 0.00001461 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.99031866 0.00004104 0.00002756 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.84296034 0.00095037 0.00076024 0.00000072 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.77890708 -0.00064602 -0.00055180 0.00000036 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.76866131 0.00023499 0.00020659 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.76207195 0.00037339 0.00029672 0.00000011 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.74446453 -0.00000959 -0.00000967 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.67309056 -0.00000248 -0.00000672 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.62813859 -0.00006691 -0.00008209 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53215973 0.00013438 0.00013580 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53133921 -0.00014219 -0.00011404 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52466258 0.00008056 0.00008272 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48419085 0.00004517 0.00006365 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48323390 0.00001331 0.00001001 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47549701 0.00019567 0.00020568 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45665432 0.00001705 0.00004073 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45201346 0.00029273 0.00028915 0.00000008 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41325538 0.00044481 0.00053506 0.00000024 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40394173 0.00028383 0.00036742 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.16697334 -0.00028156 -0.00019128 0.00000005 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.16374048 0.00052120 0.00042370 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.05453542 -0.00003674 -0.00001311 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.00024625 -0.00000937 -0.00004351 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.85288793 -0.00016761 -0.00009848 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.78883467 0.00041922 0.00037441 0.00000016 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.77858889 -0.00006697 -0.00020890 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.77199954 0.00003534 -0.00011022 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.75439212 0.00003730 0.00002736 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.68301814 0.00013880 0.00013968 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63806618 0.00003492 0.00002017 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54208732 0.00004347 0.00003526 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54126680 -0.00032163 -0.00035250 0.00000011 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53459017 0.00033572 0.00030239 0.00000010 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49411843 0.00057021 0.00060898 0.00000035 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49316149 0.00008715 0.00005874 0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48542460 -0.00071561 -0.00066682 0.00000048 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46658191 0.00009463 0.00007133 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46194105 0.00009812 0.00008644 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42318296 -0.00031055 -0.00038347 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41386932 0.00001406 0.00005097 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.17690093 -0.00060964 -0.00057249 0.00000035 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.17366806 0.00017193 0.00009704 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.08520878 -0.00003143 -0.00001560 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.03091960 0.00003676 -0.00000417 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.88356128 0.00071558 0.00045103 0.00000032 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.81950802 -0.00034060 -0.00028272 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.80926225 0.00019518 0.00015230 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.80267289 0.00042991 0.00032582 0.00000014 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.78506547 0.00004656 0.00003639 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.71369150 0.00011648 0.00011830 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.66873953 0.00002462 0.00001708 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57276067 0.00037977 0.00036233 0.00000014 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57194015 -0.00062021 -0.00058356 0.00000036 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56526352 0.00061089 0.00057800 0.00000035 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52479179 0.00057286 0.00063604 0.00000036 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52383484 -0.00037298 -0.00042794 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51609795 -0.00027934 -0.00019457 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.49725526 0.00013888 0.00013308 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49261440 0.00005649 0.00007679 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45385632 0.00021954 0.00025892 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44454267 -0.00012443 -0.00015910 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.20757428 -0.00069385 -0.00064638 0.00000045 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.20434142 0.00019643 0.00015577 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.33372251 0.00002048 0.00002085 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.27943334 0.00001014 0.00001070 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.13207502 -0.00013861 -0.00010472 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.06802176 -0.00031408 -0.00012041 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.05777598 -0.00012302 -0.00004693 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.05118663 0.00025109 0.00009109 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.03357921 -0.00001742 -0.00000172 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.03779477 -0.00003405 0.00000534 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.08274673 -0.00007201 0.00003098 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17872559 -0.00002304 0.00001241 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17954611 -0.00001055 0.00001256 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18622274 0.00007416 -0.00006834 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22669448 -0.00000395 0.00000314 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22765142 0.00014854 -0.00013861 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.23538831 0.00002537 -0.00003557 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.25423100 -0.00021715 0.00021400 -0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25887186 0.00025061 -0.00022910 -0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29762995 0.00049620 -0.00054849 -0.00000027 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.35779428 0.00005584 0.00003064 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.30350510 0.00003222 -0.00000076 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.15614678 -0.00022225 -0.00016636 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.09209352 -0.00010962 -0.00001683 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.08184774 -0.00018419 -0.00000203 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.07525839 0.00045846 -0.00011717 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.05765097 0.00002746 -0.00000251 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.01372301 -0.00007193 0.00000660 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05867497 -0.00007412 0.00002625 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15465383 -0.00004593 0.00004286 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.15547435 0.00003377 -0.00004818 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.16215098 -0.00006232 0.00009378 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.20262271 -0.00025362 0.00024023 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.20357966 0.00011357 -0.00009910 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.21131655 0.00023882 -0.00024255 -0.00000006 VJTIM 1 Mu1.0016 In1.016 In1.008 0.23015924 -0.00018522 0.00018519 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.23480010 -0.00012068 0.00008015 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.27355819 0.00026992 -0.00025865 -0.00000007 VJTIM 1 Mu1.0019 In1.016 In1.008 0.28287183 -0.00017737 0.00022224 -0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.91089211 -0.00005622 -0.00004163 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.85660293 -0.00002435 -0.00001519 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.70924461 0.00082923 0.00079447 0.00000066 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.64519135 0.00087314 0.00087552 0.00000076 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.63494558 0.00038439 0.00036327 0.00000014 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.62835622 -0.00065032 -0.00063869 0.00000042 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.61074880 0.00001943 0.00001601 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.53937483 0.00003624 0.00002404 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49442286 0.00012148 0.00013956 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.39844400 0.00001632 0.00000133 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.39762348 -0.00000480 -0.00001022 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39094685 -0.00007226 -0.00010974 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35047512 0.00014786 0.00018175 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.34951817 -0.00011435 -0.00016100 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34178128 0.00002807 -0.00003897 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32293859 0.00026507 0.00034258 0.00000009 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.31829773 -0.00052519 -0.00054686 0.00000029 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.27953965 -0.00095951 -0.00108919 0.00000105 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27022600 -0.00065648 -0.00074163 0.00000049 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.03325761 0.00009511 0.00001578 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.03002475 -0.00075055 -0.00012270 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.99379982 0.00009727 0.00007534 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.93951064 0.00009589 0.00007719 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.79215233 -0.00017929 -0.00016707 0.00000003 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.72809906 -0.00007505 -0.00002207 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.71785329 -0.00020513 -0.00016683 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.71126394 0.00128440 0.00116768 0.00000150 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.69365651 0.00007058 0.00007681 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.62228254 -0.00004039 -0.00002909 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57733058 0.00000420 0.00000243 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48135172 0.00004861 0.00002370 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48053120 -0.00003607 -0.00004749 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47385457 -0.00011994 -0.00012498 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43338283 -0.00027322 -0.00026329 0.00000007 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43242589 -0.00003592 -0.00003362 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42468900 0.00040925 0.00039559 0.00000016 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40584631 -0.00000852 -0.00001267 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40120544 -0.00023812 -0.00026207 0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36244736 -0.00003519 -0.00004755 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35313372 -0.00050909 -0.00061753 0.00000031 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.11616533 0.00060916 0.00039837 0.00000024 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.11293246 0.00006805 0.00010245 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.00095136 -0.00018229 -0.00009671 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.94666219 -0.00010025 -0.00005522 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.79930387 0.00231606 0.00208492 0.00000483 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.73525061 0.00051260 0.00040871 0.00000021 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.72500483 0.00102463 0.00077650 0.00000080 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.71841548 -0.00173826 -0.00113624 0.00000198 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.70080806 -0.00008514 -0.00007009 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.62943408 0.00020336 0.00017700 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58448212 0.00023719 0.00022852 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.48850326 0.00011209 0.00013912 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.48768274 -0.00013054 -0.00014490 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48100611 0.00025414 0.00026616 0.00000007 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44053438 0.00083577 0.00093939 0.00000079 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.43957743 -0.00022850 -0.00025811 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43184054 -0.00097915 -0.00108762 0.00000106 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41299785 0.00046621 0.00055757 0.00000026 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.40835699 0.00030357 0.00033114 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.36959890 -0.00080989 -0.00094152 0.00000076 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36028526 0.00020916 0.00027481 0.00000006 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.12331687 -0.00108063 -0.00076890 0.00000083 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.12008400 -0.00165120 -0.00111622 0.00000184 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.07420123 0.00001278 0.00001266 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.01991206 0.00005540 0.00003729 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.87255374 0.00054728 0.00041952 0.00000023 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.80850048 -0.00025048 -0.00023795 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.79825470 0.00028301 0.00021799 0.00000006 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.79166535 0.00052802 0.00043901 0.00000023 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.77405793 -0.00001528 -0.00000719 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.70268395 -0.00002302 -0.00002749 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.65773199 0.00004921 0.00002944 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56175313 0.00004670 0.00003959 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56093261 -0.00017458 -0.00013809 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55425598 0.00000387 0.00000816 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51378425 -0.00005744 -0.00002337 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51282730 -0.00000237 -0.00000245 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50509041 0.00012836 0.00010457 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.48624772 -0.00015019 -0.00015476 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48160686 0.00037424 0.00035864 0.00000013 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44284877 0.00019137 0.00023335 0.00000004 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43353513 -0.00018776 -0.00020292 0.00000004 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19656674 0.00050623 0.00045468 0.00000023 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.19333388 -0.00026248 -0.00017000 0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.08412882 0.00011137 0.00002704 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.02983964 0.00009210 0.00002447 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.88248133 -0.00089175 -0.00067697 0.00000060 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.81842806 -0.00008391 -0.00009667 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.80818229 -0.00019063 -0.00002454 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.80159294 0.00074736 0.00030687 0.00000023 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.78398551 0.00001977 0.00001873 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.71261154 -0.00018312 -0.00012397 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.66765958 -0.00016568 -0.00015695 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57168072 -0.00014999 -0.00014407 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57086020 0.00051664 0.00049922 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56418357 -0.00098891 -0.00104908 0.00000104 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52371183 -0.00062462 -0.00067022 0.00000042 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52275489 0.00007902 0.00006626 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51501800 0.00088123 0.00102118 0.00000090 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.49617531 -0.00014070 -0.00017980 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49153444 0.00014115 0.00011796 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45277636 0.00015949 0.00016569 0.00000003 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44346272 -0.00060280 -0.00069064 0.00000042 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20649433 0.00066003 0.00069102 0.00000046 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.20326146 0.00174453 0.00165734 0.00000289 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.11480217 0.00011046 0.00007957 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.06051300 0.00017819 0.00008215 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.91315468 0.00424260 0.00339415 0.00001440 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.84910142 -0.00099200 -0.00079639 0.00000079 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.83885564 0.00092373 0.00070479 0.00000065 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.83226629 0.00150753 0.00115889 0.00000175 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.81465887 0.00002254 0.00003110 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.74328489 -0.00009640 -0.00004828 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.69833293 -0.00016466 -0.00013767 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60235407 0.00018618 0.00015985 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60153355 0.00019683 0.00027931 0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.59485692 -0.00074074 -0.00084442 0.00000063 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.55438519 -0.00039590 -0.00026142 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55342824 -0.00027360 -0.00032397 0.00000009 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.54569135 0.00086523 0.00094267 0.00000082 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.52684866 0.00008816 0.00006797 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52220780 0.00030144 0.00031366 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48344971 0.00013689 0.00014269 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47413607 -0.00012657 -0.00017911 0.00000002 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23716768 0.00026842 0.00033698 0.00000009 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.23393481 0.00161043 0.00158897 0.00000256 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.12761899 -0.00002572 -0.00003463 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.07332981 -0.00003339 -0.00001971 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.92597149 -0.00182768 -0.00151579 0.00000277 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.86191823 0.00058678 0.00045765 0.00000027 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.85167246 -0.00018346 -0.00013335 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.84508310 -0.00043824 -0.00032867 0.00000014 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.82747568 0.00001802 0.00002326 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.75610171 -0.00006210 -0.00004628 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.71114974 -0.00008745 -0.00008225 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61517088 -0.00003241 -0.00004184 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.61435036 -0.00030202 -0.00029258 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.60767373 0.00043757 0.00044338 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.56720200 -0.00059897 -0.00059223 0.00000035 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.56624505 0.00002643 0.00003622 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.55850817 0.00069412 0.00064916 0.00000045 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.53966547 -0.00019461 -0.00020042 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.53502461 -0.00021312 -0.00019850 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.49626653 -0.00040217 -0.00046074 0.00000019 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.48695288 -0.00035878 -0.00043405 0.00000016 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24998449 0.00117737 0.00127064 0.00000150 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24675163 0.00077911 0.00088338 0.00000069 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.34654711 0.00002133 0.00002198 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.29225793 -0.00002265 -0.00002437 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.14489961 0.00016319 0.00011791 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.08084635 0.00002104 0.00000631 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.07060057 -0.00039135 -0.00017244 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.06401122 -0.00005618 -0.00001149 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.04640380 -0.00001263 -0.00000203 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.02497018 -0.00002760 0.00000241 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06992214 -0.00003947 0.00001503 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16590100 0.00005333 -0.00003995 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16672152 -0.00001793 0.00001031 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.17339815 0.00000407 -0.00000380 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.21386988 0.00019669 -0.00017424 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21482683 -0.00003745 0.00003497 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.22256372 -0.00011114 0.00011561 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.24140641 -0.00024656 0.00022779 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24604727 0.00003701 -0.00003764 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28480535 0.00036916 -0.00040632 -0.00000015 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29411900 0.00031673 -0.00032665 -0.00000010 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.37061887 0.00004188 0.00001513 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.31632969 -0.00000536 0.00001006 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.16897137 -0.00009986 -0.00009528 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.10491811 0.00005810 0.00003083 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.09467234 -0.00033474 0.00011396 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.08808299 0.00016015 -0.00000581 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.07047556 0.00001678 0.00000050 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.00089841 -0.00005026 0.00000032 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04585037 0.00000573 -0.00000263 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.14182924 0.00000326 -0.00000422 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.14264976 -0.00002234 0.00000493 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14932639 0.00000831 0.00000527 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18979812 -0.00008988 0.00010225 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.008 0.19075507 -0.00002299 0.00002451 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19849195 0.00008625 -0.00012061 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21733464 -0.00016662 0.00013719 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22197551 -0.00015381 0.00013745 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.26073359 0.00021337 -0.00021165 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.27004724 -0.00028037 0.00021838 -0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.92371670 -0.00008335 -0.00009837 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.86942752 0.00006259 0.00003563 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.72206920 -0.00124600 -0.00117714 0.00000147 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.65801594 -0.00003982 -0.00001939 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.64777017 0.00108036 0.00114834 0.00000124 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.64118082 0.00006266 -0.00000515 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.62357339 0.00001978 0.00003262 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.55219942 0.00005365 0.00008246 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.50724746 0.00006078 0.00006895 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41126860 -0.00008022 -0.00009871 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.41044808 0.00003208 0.00003041 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.40377145 -0.00001752 -0.00003683 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36329971 -0.00023011 -0.00035437 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36234277 0.00017299 0.00017699 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35460588 0.00018811 0.00029373 0.00000006 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33576319 0.00049533 0.00049315 0.00000024 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33112232 0.00001006 -0.00002816 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29236424 -0.00062416 -0.00073322 0.00000046 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28305060 -0.00068854 -0.00078366 0.00000054 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04608221 0.00073619 0.00018457 0.00000014 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.04284934 0.00013378 0.00003157 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.00662441 0.00005594 0.00002109 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.95233524 -0.00001821 -0.00002616 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.80497692 -0.00123744 -0.00111137 0.00000138 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.74092366 0.00019669 0.00020368 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.73067788 -0.00065073 -0.00049335 0.00000032 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.72408853 0.00017663 0.00010881 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.70648111 0.00003365 0.00003266 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.63510713 -0.00005190 -0.00001694 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59015517 -0.00002071 -0.00000312 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49417631 -0.00009714 -0.00011151 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49335579 0.00004445 0.00003805 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48667916 0.00001012 -0.00001243 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44620743 -0.00033927 -0.00040709 0.00000014 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44525048 0.00006753 0.00007912 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.43751359 0.00022840 0.00034512 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.41867090 -0.00012388 -0.00015153 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41403004 -0.00019445 -0.00022727 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37527195 -0.00006238 -0.00007219 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36595831 -0.00040762 -0.00048830 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.12898992 0.00039647 0.00025471 0.00000010 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.12575705 0.00027428 0.00016594 0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.01377596 -0.00013230 -0.00007359 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.95948678 0.00000042 0.00001255 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.81212846 0.00069177 0.00065229 0.00000045 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.74807520 0.00010297 0.00008034 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.73782943 0.00117899 0.00072110 0.00000085 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.73124007 -0.00070084 -0.00049191 0.00000034 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.71363265 -0.00004916 -0.00004324 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.64225868 0.00014492 0.00012244 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.59730671 0.00007444 0.00006449 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50132785 -0.00011619 -0.00009573 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.50050733 0.00002858 0.00001212 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49383070 -0.00001263 0.00000508 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45335897 0.00044945 0.00048235 0.00000022 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45240202 0.00009727 0.00011546 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44466513 -0.00051153 -0.00060798 0.00000031 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42582244 0.00045719 0.00049987 0.00000023 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42118158 0.00022477 0.00026937 0.00000006 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38242350 -0.00057881 -0.00069090 0.00000040 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37310985 0.00053884 0.00065631 0.00000035 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13614146 -0.00008532 -0.00013057 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.13290860 -0.00058289 -0.00040796 0.00000024 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.08702583 -0.00000796 -0.00002261 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.03273665 -0.00004831 -0.00003883 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.88537833 -0.00103538 -0.00080986 0.00000084 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.82132507 0.00040278 0.00031388 0.00000013 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.81107930 -0.00043621 -0.00035944 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.80448994 -0.00037816 -0.00032724 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.78688252 -0.00002594 -0.00002319 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.71550855 -0.00001876 0.00000407 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67055658 0.00002781 0.00003994 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57457772 -0.00015947 -0.00011986 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57375720 0.00004137 0.00004169 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.56708057 -0.00005620 -0.00004717 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.52660884 0.00019310 0.00016358 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.52565189 0.00005244 0.00006506 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.51791501 -0.00033428 -0.00029031 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.49907231 -0.00031449 -0.00031272 0.00000010 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49443145 -0.00003408 -0.00002754 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45567337 0.00003174 0.00005449 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44635972 0.00028247 0.00033177 0.00000009 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.20939133 -0.00027937 -0.00032538 0.00000009 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.20615847 -0.00053860 -0.00053815 0.00000029 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.09695341 0.00005632 -0.00001131 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.04266424 0.00002187 0.00003440 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.89530592 -0.00018469 -0.00015672 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.83125266 -0.00047550 -0.00044832 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.82100688 -0.00016963 0.00020279 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.81441753 0.00021761 0.00014414 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.79681011 -0.00005619 -0.00003959 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.72543613 -0.00005452 -0.00003819 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68048417 0.00007194 0.00007054 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58450531 0.00011417 0.00009290 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58368479 0.00019838 0.00027160 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.57700816 -0.00021696 -0.00023240 0.00000005 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.53653643 -0.00042007 -0.00053553 0.00000022 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53557948 -0.00011940 -0.00013043 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.52784259 0.00070255 0.00080165 0.00000056 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.50899990 0.00013159 0.00009440 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50435904 0.00020232 0.00019221 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46560095 0.00022731 0.00024930 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45628731 0.00040078 0.00040367 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21931892 0.00000390 0.00007986 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21608605 -0.00126600 -0.00111586 0.00000141 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.12762677 0.00005633 0.00001941 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.07333759 0.00007993 0.00009733 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.92597927 0.00254484 0.00202016 0.00000514 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.86192601 -0.00050488 -0.00041211 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.85168024 0.00042865 0.00043104 0.00000018 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.84509088 0.00085374 0.00070793 0.00000060 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.82748346 -0.00002763 -0.00002410 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.75610949 -0.00002693 -0.00001693 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71115752 0.00026609 0.00022873 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.61517866 0.00017614 0.00012051 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61435814 0.00018995 0.00026332 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.60768151 -0.00030647 -0.00030130 0.00000009 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.56720978 0.00014767 -0.00006289 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.56625283 -0.00013285 -0.00012392 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.55851594 0.00003139 -0.00000037 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.53967325 0.00004888 0.00007348 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53503239 0.00005453 0.00005623 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.49627431 0.00005586 0.00005732 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48696066 -0.00037745 -0.00039614 0.00000015 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24999227 -0.00052152 -0.00053125 0.00000028 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24675941 -0.00246610 -0.00240806 0.00000594 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.14044358 -0.00005349 -0.00004308 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.08615440 -0.00005579 -0.00005405 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.93879609 -0.00160363 -0.00119152 0.00000191 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.87474283 0.00048452 0.00038346 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.86449705 -0.00020416 -0.00019228 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.85790770 -0.00043929 -0.00036082 0.00000016 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.84030028 0.00002487 0.00001323 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.76892630 0.00011534 0.00011370 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72397434 0.00004149 0.00006016 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.62799548 -0.00023071 -0.00016823 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.62717496 0.00005397 -0.00000295 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62049833 0.00005884 0.00006019 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58002659 0.00047241 0.00041558 0.00000020 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.57906965 0.00012422 0.00014033 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57133276 -0.00092502 -0.00080069 0.00000074 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.55249007 0.00013829 0.00009551 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.54784920 -0.00011449 -0.00010779 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.50909112 -0.00033463 -0.00037699 0.00000013 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49977748 0.00000386 -0.00000819 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.26280909 -0.00074636 -0.00089250 0.00000067 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25957622 0.00001173 -0.00013924 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.17003698 -0.00000298 -0.00004539 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.11574780 -0.00007809 -0.00006892 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.96838948 -0.00307354 -0.00241171 0.00000741 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.90433622 0.00053972 0.00041295 0.00000022 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.89409045 -0.00064728 -0.00043847 0.00000028 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.88750110 -0.00086362 -0.00074695 0.00000065 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.86989367 -0.00000955 -0.00000303 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.79851970 -0.00017061 -0.00010311 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.75356774 -0.00030516 -0.00024244 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.65758887 -0.00027828 -0.00022858 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.65676835 0.00001087 0.00000668 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.65009172 0.00021651 0.00015138 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.60961999 -0.00091453 -0.00097965 0.00000090 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.60866304 0.00017054 0.00018603 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.60092616 0.00100753 0.00110998 0.00000112 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.58208347 -0.00051679 -0.00051255 0.00000026 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.57744260 -0.00027163 -0.00024345 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.53868452 -0.00010198 -0.00010324 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.52937087 0.00034481 0.00033951 0.00000012 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.29240249 0.00170935 0.00188395 0.00000322 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.28916962 0.00202609 0.00220228 0.00000446 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.16771945 0.00000829 0.00000922 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.11343027 0.00000037 0.00000270 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.03392804 -0.00001766 0.00000282 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.09798130 -0.00046849 0.00025908 -0.00000012 VJTIM 1 Mu1.0005 In2.004 In2.003 0.10822708 -0.00010515 0.00006046 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.11481643 0.00007961 -0.00004875 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.13242385 0.00001359 -0.00001628 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.20379783 0.00003595 -0.00005933 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24874979 0.00001809 -0.00002695 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.24264036 -0.00001341 -0.00001048 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.18835118 0.00000268 0.00000425 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.04099286 0.00001985 0.00000397 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.02306040 0.00061546 -0.00008955 -0.00000006 VJTIM 1 Mu1.0005 In2.005 In2.003 0.03330617 0.00013457 -0.00002475 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.03989552 -0.00009707 0.00002291 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05750295 -0.00000321 -0.00000216 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.12887692 -0.00000970 -0.00001379 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17382888 -0.00000269 -0.00000462 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.26980775 0.00001169 -0.00001606 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27062827 0.00001532 -0.00002155 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27730490 -0.00004009 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0.00000002 VJTIM 1 Mu1.0013 In2.007 In2.006 -0.50058723 0.00025353 0.00031760 0.00000008 VJTIM 1 Mu1.0014 In2.007 In2.006 -0.49963028 0.00006560 0.00024568 0.00000002 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.49189339 0.00031149 0.00031472 0.00000010 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.47305070 -0.00002950 -0.00026745 0.00000001 VJTIM 1 Mu1.0017 In2.007 In2.006 -0.46840984 0.00029503 0.00029178 0.00000009 VJTIM 1 Mu1.0018 In2.007 In2.006 -0.42965176 -0.00032853 -0.00031635 0.00000010 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.42033811 -0.00028747 -0.00032449 0.00000009 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.18336972 -0.00155819 -0.00135649 0.00000211 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.18013686 -0.00051741 -0.00041252 0.00000021 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.34752316 0.00000042 -0.00000039 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.29323398 -0.00001195 -0.00001333 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.14587567 0.00005021 0.00003506 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 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0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.005 -0.47504464 -0.00000076 0.00000422 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.005 -0.45620195 -0.00010547 -0.00011278 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.005 -0.45156109 -0.00008688 -0.00009046 0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.005 -0.41280300 0.00059716 0.00021644 0.00000013 VJTIM 1 Mu1.0019 In2.008 In2.005 -0.40348936 0.00004245 0.00004861 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.005 -0.16652097 0.00057211 0.00049022 0.00000028 VJTIM 1 Mu1.0021 In2.008 In2.005 -0.16328811 -0.00001119 -0.00000903 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -1.09635409 -0.00002492 -0.00001472 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.006 -1.04206491 0.00005793 0.00004185 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.89470660 0.00046197 0.00033282 0.00000015 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.83065334 -0.00284731 -0.00247666 0.00000705 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.82040756 0.00056032 0.00046142 0.00000026 VJTIM 1 Mu1.0006 In2.008 In2.006 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1 Mu1.0019 In2.008 In2.006 -0.45568799 -0.00025148 -0.00028311 0.00000007 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.21871960 -0.00139152 -0.00127463 0.00000177 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.21548673 -0.00037396 -0.00032718 0.00000012 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.11368839 0.00000917 0.00000394 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.05939921 -0.00002513 -0.00001951 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.91204090 -0.00019048 -0.00014455 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.84798764 0.00195164 0.00163003 0.00000318 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.83774186 -0.00022913 -0.00019067 0.00000004 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.83115251 -0.00015962 -0.00014617 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.81354509 0.00002393 0.00001769 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.74217111 0.00002742 0.00000560 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.69721915 -0.00002328 -0.00002737 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.60124029 0.00008958 0.00018225 0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.60041977 0.00023938 0.00023052 0.00000006 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.59374314 -0.00001616 -0.00003324 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.55327140 0.00005070 0.00002670 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.55231446 0.00004501 -0.00027411 -0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.54457757 -0.00001643 -0.00004535 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.52573488 0.00007776 0.00012751 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.52109401 -0.00005103 -0.00004761 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.48233593 -0.00021022 -0.00003026 0.00000001 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.47302229 0.00005733 0.00006464 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.23605390 0.00363016 0.00344687 0.00001251 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.23282103 0.00022411 0.00020178 0.00000005 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.36696026 -0.00001158 -0.00001239 0.00000000 VJTIM 1 Mu1.0002 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VJTIM 1 Mu1.0021 In2.009 In2.004 -0.10780430 -0.00069666 -0.00036658 0.00000026 VJTIM 1 Mu1.0001 In2.009 In2.005 -1.06359256 -0.00001269 -0.00000537 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.005 -1.00930339 0.00001430 0.00001119 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.86194507 -0.00024476 -0.00016727 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.79789181 -0.00002632 0.00001608 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.78764603 0.00025103 0.00022558 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.78105668 0.00006227 0.00007141 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.76344926 -0.00000569 0.00000147 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.69207528 0.00000863 0.00003730 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.64712332 0.00000349 0.00000989 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.55114446 -0.00013403 -0.00010011 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.55032394 0.00010827 0.00008989 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.54364731 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VJTIM 1 Mu1.0021 In2.009 In2.007 -0.25225813 -0.00035536 -0.00033387 0.00000012 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.16847537 0.00000752 0.00000531 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.11418619 -0.00002848 -0.00001838 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.96682787 -0.00007145 -0.00007021 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.90277461 0.00040446 0.00032631 0.00000013 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.89252883 -0.00027348 -0.00021504 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.88593948 -0.00020850 -0.00017108 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.86833206 0.00000234 0.00000282 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.79695808 -0.00002022 -0.00001600 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.75200612 -0.00001121 -0.00000836 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.65602726 -0.00012885 -0.00007393 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.65520674 0.00006239 0.00005152 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.64853011 0.00006704 0.00002583 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.60805838 0.00010275 0.00010480 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.60710143 -0.00014897 -0.00013634 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.59936454 0.00003776 0.00004199 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58052185 -0.00013128 -0.00012276 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.57588099 -0.00016951 -0.00015812 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.53712291 -0.00003759 -0.00002639 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.52780926 0.00004335 0.00004251 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.29084087 -0.00001335 -0.00002718 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.28760801 -0.00009051 -0.00009960 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.003 4.21327892 0.15757460 -0.03750441 -0.00590974 VJTIM 2 Mu2.0007 In2.001 In1.004 4.21954786 -0.13544850 0.03220197 -0.00436171 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16247568 -0.13066499 0.03160171 -0.00412924 VJTIM 2 Mu2.0022 In2.002 In1.005 4.20991709 -0.13053626 0.03120639 -0.00407357 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21088391 0.12723887 -0.03041545 -0.00387003 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.06453346 0.00001051 0.00000425 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.04157062 0.00002158 0.00000628 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.09019785 -0.00014878 0.00008189 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.09697108 0.00018289 -0.00010783 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.15983051 -0.00072086 0.00066874 -0.00000048 VJTIM 2 Mu2.0006 In2.003 In1.009 0.16659640 -0.00064747 0.00061695 -0.00000040 VJTIM 2 Mu2.0007 In2.003 In1.009 0.17094017 -0.00014173 0.00014092 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.24083034 0.00014819 -0.00016734 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26319478 -0.00000363 0.00000401 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.14744118 0.00000673 0.00000793 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.12447834 -0.00002446 -0.00001534 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.00729014 -0.00010699 0.00000522 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.01406337 0.00013127 -0.00001227 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.07692280 -0.00029625 0.00014853 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.08368869 -0.00067154 0.00035217 -0.00000024 VJTIM 2 Mu2.0007 In2.003 In1.010 0.08803246 -0.00023565 0.00014099 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.010 0.15792263 -0.00023642 0.00024697 -0.00000006 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18028706 -0.00001820 0.00001544 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23943277 -0.00000131 0.00000941 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.15459272 -0.00001617 -0.00001429 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.13162988 0.00000383 0.00000019 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.00013859 -0.00004629 0.00000004 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.00691183 0.00005085 -0.00000208 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06977126 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In2.003 In1.012 0.07752122 -0.00014144 0.00007122 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.09988565 -0.00001043 0.00000446 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.15903135 0.00004951 -0.00003742 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24325792 0.00019177 -0.00017335 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24498409 0.00009955 -0.00009144 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.25003491 0.00007719 -0.00007248 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29216970 0.00028209 -0.00027953 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29251077 0.00003824 -0.00003583 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29892369 0.00022228 -0.00023550 -0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.23777018 -0.00002252 -0.00002815 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.21480734 -0.00001101 -0.00000513 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.08303886 0.00006061 0.00003461 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.07626563 0.00011516 0.00005302 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.01340620 0.00020578 0.00001157 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.00664031 0.00013415 0.00000496 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.00229654 0.00030208 0.00000471 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.06759363 -0.00025426 0.00012398 -0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.013 0.08995806 0.00001386 -0.00000597 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14910377 -0.00011910 0.00010227 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23333033 -0.00007620 0.00005859 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23505651 -0.00012118 0.00010364 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.24010732 -0.00007048 0.00006778 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28224211 -0.00016641 0.00015494 -0.00000003 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28258318 -0.00011191 0.00011037 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28899610 -0.00028550 0.00028048 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.26844353 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In2.003 In1.014 0.25156876 0.00034504 -0.00031822 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.014 0.25190983 -0.00021900 0.00020652 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25832275 -0.00010411 0.00009491 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27359318 -0.00015769 0.00018337 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28386763 0.00020626 -0.00020802 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.28126034 0.00000492 0.00000519 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.25829751 0.00000750 0.00001520 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.12652903 0.00010083 0.00006809 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.11975580 -0.00004213 -0.00002519 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.05689637 0.00059973 0.00022185 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.05013048 -0.00079361 -0.00022131 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.04578671 -0.00015858 -0.00003468 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.02410346 0.00004101 -0.00000658 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04646790 0.00001103 -0.00000329 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10561360 0.00004947 -0.00002559 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18984016 0.00006977 -0.00005610 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.19156634 0.00011437 -0.00010212 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19661715 0.00010945 -0.00009794 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23875194 0.00030430 -0.00028517 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23909302 0.00010290 -0.00009966 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24550594 0.00045664 -0.00042377 -0.00000019 VJTIM 2 Mu2.0017 In2.003 In1.015 0.26077637 0.00016984 -0.00017296 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27105082 -0.00001480 0.00000946 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.31085374 0.00000150 0.00000036 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.28789090 -0.00001339 -0.00000819 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.15612243 -0.00012082 -0.00010981 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.14934920 0.00019983 0.00017289 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.08648976 -0.00055849 -0.00029497 0.00000016 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.07972388 -0.00167660 -0.00081925 0.00000137 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.07538011 -0.00017544 -0.00006312 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.00548993 -0.00020531 -0.00000758 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.01687450 -0.00003195 0.00000293 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.07602020 -0.00000804 0.00001060 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.16024677 -0.00002648 0.00002226 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.16197294 0.00004100 -0.00003123 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.16702376 0.00002186 -0.00002510 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20915855 -0.00024666 0.00022353 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20949962 0.00011170 -0.00009896 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.21591254 -0.00025717 0.00024979 -0.00000006 VJTIM 2 Mu2.0017 In2.003 In1.016 0.23118297 0.00030905 -0.00028795 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.24145742 0.00015812 -0.00015666 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27888929 0.00032647 -0.00032176 -0.00000011 VJTIM 2 Mu2.0020 In2.003 In1.016 0.29047375 0.00032089 -0.00033788 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.32367833 -0.00001442 -0.00001620 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.30071550 -0.00001931 -0.00000892 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.16894702 -0.00016500 -0.00014588 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.16217379 0.00011649 0.00010362 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.09931436 -0.00157509 -0.00089218 0.00000141 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.09254847 -0.00020734 -0.00012982 0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.08820470 0.00003053 0.00001471 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.01831453 -0.00019498 -0.00002308 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.017 0.00404990 -0.00004126 0.00000102 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.06319561 0.00006759 -0.00002474 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14742217 0.00008347 -0.00006751 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14914835 0.00001027 -0.00000391 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.15419916 -0.00004932 0.00003590 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19633395 0.00010192 -0.00006505 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19667503 0.00004290 -0.00004398 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.20308795 -0.00016350 0.00015639 -0.00000003 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21835837 -0.00000916 0.00000019 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22863283 0.00020932 -0.00019052 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26606469 0.00015768 -0.00020808 -0.00000003 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27764916 0.00022301 -0.00023851 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.10907527 0.00000477 0.00000416 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.08611243 0.00002152 0.00001000 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.04565605 -0.00013977 0.00003834 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.007 0.05242928 0.00017819 -0.00005754 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.11528871 -0.00037737 0.00026606 -0.00000010 VJTIM 2 Mu2.0006 In2.004 In1.007 0.12205460 -0.00027349 0.00019061 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.007 0.12639837 -0.00000477 -0.00000890 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.19628854 0.00022865 -0.00031857 -0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21865297 -0.00000475 0.00000329 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27779867 0.00001115 -0.00002581 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.13314703 -0.00001101 -0.00000124 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.11018419 0.00004818 -0.00001810 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.02158428 0.00001037 -0.00000026 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.02835751 -0.00002820 0.00000635 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.09121695 -0.00023496 0.00016639 -0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.008 0.09798283 0.00031288 -0.00017015 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.008 0.10232660 0.00027265 0.00006507 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.008 0.17221678 0.00042222 0.00070168 0.00000030 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19458121 0.00002010 -0.00000744 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25372691 0.00009083 -0.00009636 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.68624486 -0.00000715 -0.00000039 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.66328202 -0.00007678 -0.00009270 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.53151355 0.00076282 0.00081777 0.00000062 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.52474032 -0.00097588 -0.00108337 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.46188088 0.00253643 0.00289912 0.00000735 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.45511500 0.00265811 0.00305386 0.00000812 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.45077123 0.00016466 0.00019886 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38088106 -0.00048911 -0.00067438 0.00000033 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35851662 0.00001457 0.00001535 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.29937092 0.00002891 0.00004535 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21514436 0.00000092 -0.00002526 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21341818 -0.00001219 -0.00000926 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.20836737 0.00001773 -0.00000847 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16623257 0.00018326 0.00019108 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16589150 -0.00006187 -0.00006887 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.15947858 0.00032009 0.00029428 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14420815 0.00000301 0.00000910 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13393370 0.00001083 0.00001881 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09650183 0.00005448 0.00004264 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08491737 0.00002378 0.00000856 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10390579 0.00000143 -0.00000248 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15134719 -0.00039794 0.00033940 -0.00000014 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15291512 -0.00049315 0.00041669 -0.00000021 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20029231 0.00013433 -0.00011778 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.76915258 -0.00003407 -0.00001663 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.74618974 0.00008080 0.00004412 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.61442126 0.00037832 0.00038308 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.60764803 -0.00085754 -0.00088028 0.00000075 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.54478860 0.00121903 0.00132794 0.00000162 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.53802271 0.00307342 0.00340913 0.00001048 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.53367894 0.00087140 0.00091279 0.00000080 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46378877 0.00101831 0.00087921 0.00000090 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44142434 0.00004358 0.00005920 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38227863 0.00002298 0.00005369 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29805207 0.00002800 0.00000795 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29632589 0.00002744 0.00000330 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29127508 0.00001940 0.00000854 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24914029 0.00009739 0.00008196 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24879922 -0.00008643 -0.00008803 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24238629 0.00018900 0.00021557 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22711587 -0.00020138 -0.00019261 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21684141 -0.00014653 -0.00013489 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.17940955 -0.00062839 -0.00056539 0.00000036 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16782508 -0.00025596 -0.00024575 0.00000006 VJTIM 2 Mu2.0021 In2.004 In1.010 0.02099807 -0.00009810 0.00001312 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.06843948 -0.00015455 0.00006267 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.07000741 0.00035482 -0.00012671 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.010 0.11738459 -0.00112855 0.00076396 -0.00000086 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.77630412 0.00002267 -0.00000015 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.75334128 -0.00001536 0.00008642 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.62157281 0.00081516 0.00081072 0.00000066 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.61479957 0.00014410 0.00015846 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.55194014 0.00420508 0.00459109 0.00001931 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.54517425 -0.00128785 -0.00143368 0.00000185 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.54083049 -0.00033389 -0.00009615 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.47094031 -0.00040013 0.00058720 -0.00000023 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44857588 -0.00004087 -0.00004710 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.38943018 -0.00023872 -0.00028892 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30520361 0.00003701 -0.00000150 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30347744 -0.00003623 -0.00003611 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29842662 0.00003913 0.00005263 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25629183 -0.00009115 -0.00008885 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25595076 0.00007688 0.00001273 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.24953784 -0.00003281 -0.00007558 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23426741 0.00006615 0.00007260 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22399296 -0.00019379 -0.00021610 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18656109 0.00015792 0.00021066 0.00000003 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17497663 -0.00069971 -0.00056780 0.00000040 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01384653 0.00023357 -0.00002100 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.06128793 0.00083584 -0.00026757 -0.00000022 VJTIM 2 Mu2.0023 In2.004 In1.011 0.06285586 -0.00029049 0.00011105 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.11023305 0.00297619 -0.00190019 -0.00000566 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.84955399 -0.00001193 -0.00000099 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.82659115 0.00003615 0.00001154 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.69482268 0.00038155 0.00035850 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.68804944 -0.00054071 -0.00052492 0.00000028 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.62519001 0.00250434 0.00238119 0.00000596 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.61842413 0.00275078 0.00277600 0.00000764 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.61408036 0.00048254 0.00038538 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.54419018 0.00047208 0.00043213 0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52182575 -0.00001093 -0.00000950 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46268005 -0.00012335 -0.00012449 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.37845348 0.00004555 0.00002739 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37672731 0.00001465 -0.00000952 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37167649 0.00003839 0.00004978 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.32954170 -0.00037019 -0.00039184 0.00000015 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.32920063 -0.00005050 -0.00005216 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32278771 -0.00028184 -0.00031920 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30751728 -0.00011650 -0.00016432 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29724283 -0.00016036 -0.00021599 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.25981096 -0.00074400 -0.00078958 0.00000059 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.24822650 -0.00069517 -0.00073705 0.00000051 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05940334 -0.00003540 -0.00001166 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.01196194 0.00065891 0.00004673 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.01039401 0.00075244 0.00004619 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.012 0.03698318 0.00007021 -0.00001646 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.85948158 0.00009213 0.00010403 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.83651874 0.00007560 -0.00009635 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.70475026 -0.00016769 -0.00014330 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.69797703 -0.00041667 -0.00040299 0.00000017 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.63511760 -0.00126468 -0.00116916 0.00000148 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.62835171 -0.00042987 -0.00048498 0.00000021 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.62400794 -0.00074420 -0.00108793 0.00000081 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.55411777 0.00106110 0.00025070 0.00000027 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53175334 0.00005969 0.00007365 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47260763 0.00032069 0.00038952 0.00000012 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38838107 -0.00001171 -0.00000981 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38665489 -0.00003326 0.00001449 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38160408 -0.00001463 -0.00000575 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.33946929 -0.00000301 0.00001887 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.33912822 0.00002576 0.00011908 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33271529 0.00032035 0.00041139 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31744487 0.00003622 -0.00002854 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30717041 0.00002085 0.00004198 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.26973855 0.00026034 0.00016875 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25815408 0.00032198 0.00036217 0.00000012 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06933093 -0.00033476 -0.00011050 0.00000004 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.02188952 -0.00061395 -0.00007240 0.00000004 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.02032159 -0.00207023 -0.00023984 0.00000050 VJTIM 2 Mu2.0024 In2.004 In1.013 0.02705559 -0.00224871 0.00037617 -0.00000085 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.89015493 0.00004591 0.00004972 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.86719209 0.00014448 0.00007496 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.73542362 0.00182112 0.00158440 0.00000289 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.72865038 0.00050687 0.00047028 0.00000024 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.66579095 0.00728072 0.00701076 0.00005104 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.65902507 -0.00438738 -0.00442471 0.00001941 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.65468130 -0.00044883 -0.00045963 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.58479112 0.00063316 0.00049124 0.00000031 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56242669 -0.00000469 0.00000563 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50328099 0.00024910 0.00023952 0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.41905442 0.00008504 0.00002353 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.41732825 -0.00009435 -0.00000066 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41227743 0.00018327 0.00022220 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37014264 -0.00054463 -0.00052689 0.00000029 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.36980157 0.00037949 0.00044812 0.00000017 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36338865 0.00003350 0.00007047 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.34811822 0.00042283 0.00025593 0.00000011 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33784377 -0.00038122 -0.00040906 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30041190 -0.00045520 -0.00058806 0.00000027 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28882744 -0.00008115 -0.00016575 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.10000428 -0.00001644 0.00003578 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.05256288 0.00066409 0.00020453 0.00000014 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.05099495 -0.00249299 -0.00070617 0.00000176 VJTIM 2 Mu2.0024 In2.004 In1.014 -0.00361776 -0.00137762 -0.00003028 0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.90297174 -0.00003700 -0.00002533 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.88000891 -0.00004684 -0.00007186 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.74824043 -0.00075818 -0.00069050 0.00000052 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.74146720 -0.00042469 -0.00034365 0.00000015 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.67860777 -0.00249751 -0.00257638 0.00000643 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.67184188 0.00303073 0.00283161 0.00000858 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.66749811 0.00051754 0.00046324 0.00000024 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.59760794 -0.00019957 -0.00021112 0.00000004 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57524350 -0.00005449 -0.00006185 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.51609780 -0.00015853 -0.00016693 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43187124 0.00006952 0.00007897 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43014506 0.00006583 0.00000968 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42509425 0.00003497 0.00002206 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38295946 -0.00054628 -0.00056704 0.00000031 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38261838 -0.00014177 -0.00013704 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.37620546 -0.00096715 -0.00097923 0.00000095 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36093503 -0.00034878 -0.00029439 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35066058 0.00006181 0.00005972 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31322871 -0.00034122 -0.00048694 0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30164425 -0.00053994 -0.00061003 0.00000033 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11282110 0.00001093 -0.00001144 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06537969 0.00081476 0.00033086 0.00000027 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06381176 0.00235046 0.00084954 0.00000200 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01643457 -0.00083954 -0.00007915 0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.93256514 -0.00003069 -0.00000452 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.90960230 0.00000507 -0.00005208 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.77783383 0.00061131 0.00059933 0.00000037 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.77106060 -0.00166525 -0.00156643 0.00000261 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.70820116 0.00296254 0.00286847 0.00000850 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.70143528 0.00738325 0.00733919 0.00005419 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.69709151 0.00099701 0.00086063 0.00000086 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.62720133 0.00074574 0.00058054 0.00000043 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.60483690 0.00009104 0.00011299 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.54569120 0.00003751 0.00007653 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46146463 -0.00003100 -0.00004321 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.45973846 0.00006230 0.00002389 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.45468764 -0.00009733 -0.00012781 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41255285 0.00089090 0.00094195 0.00000084 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.41221178 -0.00035708 -0.00031687 0.00000011 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.40579886 0.00099204 0.00111766 0.00000111 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39052843 -0.00050381 -0.00052732 0.00000027 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38025398 -0.00019913 -0.00026366 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34282211 -0.00059386 -0.00086158 0.00000051 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33123765 -0.00086458 -0.00098693 0.00000085 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.14241449 0.00004548 0.00001974 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09497309 -0.00112231 -0.00060106 0.00000067 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.09340516 -0.00018717 -0.00017798 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04602797 -0.00176355 -0.00045434 0.00000080 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.94538973 0.00001351 0.00000445 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.92242690 0.00009636 0.00014785 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.79065842 0.00165255 0.00143599 0.00000237 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.78388519 -0.00061814 -0.00058208 0.00000036 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.72102576 0.00694595 0.00655951 0.00004556 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.71425987 0.00121056 0.00121385 0.00000147 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.70991610 0.00025447 0.00025961 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.64002593 0.00081158 0.00090146 0.00000073 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.61766149 0.00005540 0.00004898 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.55851579 -0.00019379 -0.00017255 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47428923 0.00007950 0.00000203 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47256305 -0.00002771 -0.00003840 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.46751224 0.00010054 0.00009878 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42537745 0.00011739 0.00016555 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42503637 0.00012860 0.00000049 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41862345 0.00056799 0.00058097 0.00000033 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40335303 0.00004435 0.00004099 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39307857 -0.00046635 -0.00049483 0.00000023 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35564671 -0.00071731 -0.00053151 0.00000038 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34406224 -0.00041787 -0.00050867 0.00000021 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15523909 -0.00003686 -0.00001614 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10779768 0.00026675 0.00005988 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10622975 -0.00060616 -0.00034848 0.00000021 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05885256 0.00305935 0.00100935 0.00000309 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.18399617 0.00000624 0.00000332 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.16103334 0.00002784 0.00002151 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.02926486 0.00010169 0.00001816 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.02249163 -0.00012720 -0.00001759 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.04036780 -0.00016364 0.00002586 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.04713369 -0.00039694 0.00010808 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.05147746 0.00005356 -0.00002194 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.12136763 0.00030102 -0.00027691 -0.00000008 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14373207 0.00000092 -0.00000115 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20287777 0.00000127 -0.00000070 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28710433 -0.00005940 0.00006514 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28883051 -0.00002202 0.00002546 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29388132 -0.00002338 0.00002487 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.20806794 0.00003013 -0.00000033 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.18510510 0.00005501 -0.00002102 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.05333662 -0.00005053 -0.00001236 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.04656339 -0.00000150 0.00000224 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01629604 -0.00009120 0.00000439 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.02306193 -0.00000354 -0.00000942 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.02740570 -0.00020042 0.00000809 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.09729587 0.00052856 0.00044264 0.00000023 VJTIM 2 Mu2.0009 In2.005 In1.008 0.11966030 -0.00000868 0.00002399 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.17880601 -0.00001113 0.00001050 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.26303257 -0.00000187 0.00001085 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.26475875 0.00005784 -0.00005924 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.008 0.26980956 0.00005479 -0.00004939 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.76116577 -0.00000397 0.00000091 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.73820293 -0.00008130 -0.00009124 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.60643445 -0.00028739 -0.00028767 0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.59966122 0.00037842 0.00038870 0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.53680179 0.00208673 0.00206832 0.00000432 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.53003590 0.00308765 0.00330733 0.00001021 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.52569213 -0.00018336 -0.00022601 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.45580196 -0.00053059 -0.00070530 0.00000037 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43343753 -0.00001093 -0.00001714 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.37429183 -0.00000722 -0.00000709 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.29006526 -0.00000194 0.00001385 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.28833908 0.00002330 0.00002605 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.28328827 -0.00004457 -0.00003842 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.24115348 -0.00000240 0.00000285 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.24081241 0.00003555 0.00006040 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.23439949 -0.00008609 -0.00011322 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21912906 -0.00012320 -0.00012699 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20885460 -0.00011471 -0.00010735 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.17142274 0.00003733 0.00006830 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15983828 0.00007952 0.00006571 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.009 0.02898488 -0.00000022 -0.00000036 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.07642628 0.00018071 -0.00007509 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.009 0.07799421 0.00023506 -0.00009818 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.009 0.12537140 -0.00001431 0.00000686 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.84407348 0.00003416 0.00002887 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.82111064 0.00005130 0.00001390 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.68934217 -0.00029044 -0.00023278 0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.68256894 0.00056602 0.00054614 0.00000031 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.61970950 0.00059664 0.00055662 0.00000033 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.61294362 0.00231746 0.00232621 0.00000539 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.60859985 -0.00021691 -0.00025580 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.53870967 0.00104208 0.00080711 0.00000084 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.51634524 -0.00001385 -0.00001976 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45719954 -0.00001088 -0.00001418 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.37297298 -0.00001867 0.00000531 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.37124680 0.00002145 0.00005477 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36619598 -0.00009595 -0.00011002 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32406119 0.00001482 0.00002178 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.32372012 0.00007600 0.00010657 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31730720 -0.00001947 -0.00003684 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.30203677 0.00011357 0.00014399 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.29176232 0.00000454 0.00000260 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25433045 0.00006175 0.00003485 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.24274599 0.00004935 0.00005763 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.05392283 0.00002036 0.00000723 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 -0.00648143 0.00045827 0.00001745 0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.010 -0.00491350 0.00004863 0.00000130 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.04246369 0.00017542 -0.00004261 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.85122502 -0.00003427 -0.00000195 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.82826219 0.00000385 0.00009551 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.69649371 -0.00029387 -0.00031127 0.00000009 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.68972048 -0.00027260 -0.00032992 0.00000009 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.62686105 0.00276441 0.00260064 0.00000719 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.62009516 -0.00130328 -0.00134770 0.00000176 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.61575139 0.00044197 0.00036702 0.00000016 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.54586122 -0.00032988 0.00077381 -0.00000026 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.52349679 0.00003808 0.00006217 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.46435108 0.00002976 0.00004011 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.38012452 -0.00001362 0.00000234 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.37839834 0.00000655 0.00000132 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.37334753 0.00004725 0.00004130 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.33121274 0.00000591 0.00002454 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.33087166 -0.00009155 -0.00010958 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32445874 -0.00012177 -0.00013038 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30918832 -0.00002427 -0.00004268 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29891386 0.00018021 0.00018800 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.26148200 -0.00005405 0.00013191 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0.00043478 0.00034626 0.00000015 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.59674666 -0.00001217 -0.00001502 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.53760095 0.00000378 0.00000508 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.45337439 -0.00009982 -0.00007578 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.45164821 0.00002211 0.00004297 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.44659740 -0.00016789 -0.00017595 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.40446261 0.00006731 0.00008017 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.40412154 0.00003865 0.00005659 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.39770861 0.00002038 0.00001874 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.38243819 0.00014960 0.00018937 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.37216373 0.00017507 0.00020498 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.33473187 -0.00001071 0.00001144 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.32314740 0.00002073 0.00002911 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.13432425 0.00000732 0.00000462 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.08688284 -0.00000591 -0.00001073 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.08531491 -0.00003687 -0.00002293 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.03793772 0.00001182 0.00000256 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.93440248 -0.00003669 -0.00009206 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.91143964 0.00011072 -0.00006001 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.77967117 0.00044073 0.00030253 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.77289794 0.00069756 0.00058459 0.00000041 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.71003850 -0.00071525 -0.00071193 0.00000051 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.70327262 0.00126083 0.00131845 0.00000166 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.69892885 0.00058642 0.00082474 0.00000048 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.62903868 0.00131311 0.00036960 0.00000049 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60667424 -0.00008032 -0.00008898 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54752854 -0.00004922 -0.00005449 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46330198 -0.00001565 -0.00002104 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.46157580 -0.00001392 -0.00002405 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45652498 -0.00008399 -0.00009710 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41439019 0.00002513 0.00000576 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41404912 0.00009798 0.00011824 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40763620 0.00006336 0.00007193 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39236577 -0.00030291 -0.00044792 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.38209132 0.00019330 0.00021639 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.34465945 0.00011290 -0.00009089 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.33307499 -0.00012703 -0.00015610 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.14425183 0.00052256 0.00037241 0.00000019 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.09681043 0.00079601 0.00043671 0.00000035 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.09524250 0.00012922 0.00006775 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.04786531 0.00036628 0.00009788 0.00000004 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.96507583 0.00006763 0.00004097 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.94211300 0.00009247 0.00003212 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.81034452 -0.00081410 -0.00065387 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.80357129 -0.00072812 -0.00064905 0.00000047 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.74071186 0.00487416 0.00436765 0.00002129 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.73394597 -0.00326544 -0.00301019 0.00000983 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.72960220 -0.00027848 -0.00027330 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.65971203 0.00054139 0.00037226 0.00000020 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63734760 -0.00002694 -0.00002166 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57820189 -0.00002678 -0.00002831 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49397533 -0.00006536 -0.00003375 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49224915 -0.00006381 -0.00010773 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48719834 -0.00012836 -0.00013737 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44506355 0.00005461 0.00004352 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44472247 -0.00003463 -0.00003984 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43830955 -0.00000294 -0.00000560 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42303913 0.00003222 -0.00022116 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41276467 0.00000564 0.00001477 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37533281 0.00031978 0.00022545 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36374834 0.00003685 0.00004778 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.17492519 0.00023531 0.00023366 0.00000005 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.12748378 0.00026166 0.00018237 0.00000005 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.12591585 0.00026643 0.00016541 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.07853866 0.00014400 0.00006144 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.97789265 -0.00003610 -0.00004338 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.95492981 -0.00006031 -0.00007644 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.82316133 0.00037512 0.00031205 0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.81638810 0.00040586 0.00034997 0.00000014 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.75352867 -0.00198179 -0.00186888 0.00000370 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.74676278 0.00221477 0.00185674 0.00000411 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.74241901 0.00014174 0.00018061 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.67252884 -0.00019483 -0.00020459 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.65016441 -0.00000905 -0.00001030 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59101871 0.00001564 0.00001800 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.50679214 -0.00013244 -0.00011465 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 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Mu2.0001 In2.005 In1.016 -1.00748605 -0.00000592 -0.00002250 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.98452321 -0.00001923 -0.00006564 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.85275473 -0.00000793 -0.00003059 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.84598150 0.00053540 0.00049952 0.00000027 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.78312207 0.00211375 0.00200094 0.00000423 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.77635618 0.00541164 0.00495697 0.00002683 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.77201241 0.00013420 0.00022036 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.70212224 0.00083046 0.00058743 0.00000049 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.67975781 -0.00002115 -0.00002578 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.62061210 -0.00001169 -0.00001284 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.53638554 0.00009558 0.00009488 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.53465936 0.00004394 0.00007421 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.52960855 0.00007877 0.00005766 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.48747376 -0.00008178 -0.00007980 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.48713269 -0.00000360 -0.00002967 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.48071977 -0.00015650 -0.00019016 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.46544934 0.00034566 0.00039954 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.45517488 0.00015228 0.00017907 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.41774302 0.00025187 0.00008976 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.40615855 0.00008135 0.00009628 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.21733540 -0.00008366 -0.00007127 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.16989399 0.00048123 0.00040878 0.00000020 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.16832606 0.00021966 0.00018784 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.12094888 0.00014652 0.00008682 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.02031064 0.00003380 0.00004705 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.99734780 0.00008085 0.00012084 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.86557933 -0.00057391 -0.00046973 0.00000027 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.85880609 -0.00019884 -0.00016661 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.79594666 0.00504242 0.00443755 0.00002238 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.78918078 0.00076448 0.00069938 0.00000053 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.78483701 -0.00005056 -0.00003391 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.71494683 0.00073788 0.00077015 0.00000057 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69258240 0.00001761 0.00001162 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63343670 0.00001086 0.00001105 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.54921013 0.00000244 0.00004125 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54748396 0.00001330 0.00002519 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54243314 -0.00006527 -0.00007007 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50029835 0.00001601 0.00001028 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.49995728 0.00007545 0.00014384 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49354436 -0.00006443 -0.00007397 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.47827393 -0.00004437 0.00000604 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46799948 0.00014512 0.00015469 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.43056761 -0.00036246 -0.00000523 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41898315 0.00002503 0.00003576 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.23015999 -0.00004633 -0.00004395 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.18271859 -0.00035272 -0.00032358 0.00000011 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.18115066 0.00015683 0.00012905 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.13377347 -0.00028525 -0.00018513 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.23619480 0.00002268 0.00002672 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.21323196 -0.00000702 -0.00000661 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.08146349 0.00004678 0.00001730 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.07469026 -0.00005387 -0.00001780 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.01183082 -0.00095624 -0.00006851 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.00506494 -0.00086540 -0.00002569 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.00072117 -0.00030653 -0.00000159 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.06916901 0.00013963 -0.00008903 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.09153344 -0.00001198 0.00000033 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.15067914 0.00007547 -0.00004851 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23490571 0.00021243 -0.00017034 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23663188 0.00009075 -0.00006380 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.24168270 0.00012990 -0.00012714 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28381749 0.00039264 -0.00040897 -0.00000016 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28415856 -0.00003107 0.00004667 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.29057148 0.00046136 -0.00051326 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.26026656 0.00002835 -0.00002436 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.23730373 0.00002351 -0.00001949 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.10553525 0.00012875 0.00009402 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.09876202 0.00012867 0.00009487 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.03590259 -0.00048965 -0.00009884 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.02913670 -0.00002600 0.00002125 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.02479293 -0.00030268 0.00003901 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.04509724 0.00031833 0.00017902 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06746168 0.00000088 0.00001170 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12660738 -0.00001886 0.00001336 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.21083394 0.00014946 -0.00011918 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21256012 0.00010305 -0.00007632 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21761093 0.00006716 -0.00005213 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.25974572 0.00023748 -0.00021728 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.26008680 0.00006652 -0.00006706 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26649972 0.00017083 -0.00013842 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.28177015 0.00019772 -0.00016039 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29204460 0.00014552 -0.00024457 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.81336439 -0.00008631 -0.00007841 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.79040156 -0.00000690 -0.00001559 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.65863308 -0.00062743 -0.00059307 0.00000037 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.65185985 0.00083353 0.00081753 0.00000068 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.58900042 0.00371462 0.00391893 0.00001456 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.58223453 0.00379636 0.00408229 0.00001550 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.57789076 0.00079615 0.00090642 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.50800059 -0.00029973 -0.00041531 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48563616 -0.00001466 -0.00000926 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42649045 -0.00015989 -0.00019500 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34226389 -0.00005281 -0.00009771 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.34053771 0.00009586 0.00007164 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33548690 -0.00022143 -0.00023986 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29335211 -0.00026309 -0.00041990 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29301103 0.00008202 0.00011097 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28659811 -0.00044351 -0.00061496 0.00000027 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27132769 -0.00038711 -0.00044943 0.00000017 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26105323 -0.00035168 -0.00040413 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22362137 -0.00108347 -0.00111103 0.00000120 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21203690 -0.00111667 -0.00113495 0.00000127 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.02321375 -0.00004850 -0.00000677 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.02422766 0.00074653 -0.00010407 -0.00000008 VJTIM 2 Mu2.0023 In2.006 In1.009 0.02579559 0.00087064 -0.00012914 -0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.009 0.07317278 -0.00015832 0.00005738 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.89627211 0.00003663 0.00001066 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.87330927 0.00004934 0.00002938 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.74154079 0.00002547 0.00001964 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.73476756 0.00097081 0.00090376 0.00000088 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.67190813 0.00030686 0.00037961 0.00000012 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.66514224 0.00195075 0.00203826 0.00000398 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.66079847 -0.00040468 -0.00020027 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.59090830 0.00078424 0.00061334 0.00000048 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56854387 0.00001801 0.00002011 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50939817 -0.00005926 -0.00008495 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42517160 -0.00012864 -0.00012104 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42344542 0.00000815 0.00002916 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41839461 -0.00022699 -0.00026296 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37625982 -0.00013986 -0.00017272 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37591875 0.00004704 0.00005948 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36950583 -0.00018672 -0.00029517 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35423540 -0.00006478 -0.00005775 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34396095 -0.00012571 -0.00011468 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30652908 -0.00023611 -0.00031394 0.00000007 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29494462 -0.00014638 -0.00016485 0.00000002 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.10612146 0.00021716 0.00011341 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.05868006 -0.00016052 -0.00005104 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.05711213 -0.00016898 -0.00004953 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.010 -0.00973494 0.00091314 0.00005469 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.90342365 -0.00005048 0.00001519 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.88046081 0.00001350 0.00006424 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.74869234 -0.00139336 -0.00125147 0.00000174 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.74191911 -0.00108124 -0.00098417 0.00000106 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.67905967 0.00444394 0.00438582 0.00001949 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.67229379 -0.00029653 -0.00042285 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.66795002 0.00082841 0.00034003 0.00000028 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.59805985 -0.00027179 0.00051327 -0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57569541 -0.00001058 0.00001485 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51654971 0.00003269 0.00004430 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43232315 -0.00002731 -0.00005770 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43059697 0.00006069 0.00006778 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42554616 0.00003960 0.00004408 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38341136 0.00000835 -0.00008220 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38307029 0.00004127 0.00008961 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37665737 -0.00024363 -0.00023905 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36138694 -0.00005851 -0.00006429 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35111249 -0.00012801 -0.00020312 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31368062 -0.00036902 -0.00025197 0.00000009 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30209616 -0.00066461 -0.00077673 0.00000052 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.11327300 -0.00057570 -0.00031693 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06583160 0.00087483 0.00031073 0.00000027 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06426367 0.00087514 0.00029400 0.00000026 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.01688648 -0.00250302 -0.00025613 0.00000064 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.97667352 -0.00001966 -0.00001646 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.95371068 0.00000822 -0.00000702 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.82194221 -0.00061908 -0.00048750 0.00000030 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.81516898 0.00084773 0.00070135 0.00000059 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.75230955 0.00090471 0.00068231 0.00000062 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.74554366 0.00098291 0.00085863 0.00000084 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.74119989 0.00007704 0.00001603 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.67130972 0.00032001 0.00025898 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.64894528 -0.00000005 0.00000776 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.58979958 0.00005692 0.00005256 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50557302 0.00015671 0.00011755 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50384684 0.00012182 0.00010893 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.49879603 0.00000774 -0.00001984 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45666124 0.00030708 0.00030553 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45632016 0.00006337 0.00006800 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.44990724 0.00019488 0.00020341 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43463681 0.00023133 0.00026346 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42436236 0.00018579 0.00022482 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38693049 0.00020821 0.00027284 0.00000006 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37534603 0.00028772 0.00034866 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.18652288 0.00004873 0.00003533 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13908147 -0.00028076 -0.00022643 0.00000006 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13751354 -0.00037717 -0.00029856 0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.09013635 -0.00006779 -0.00003312 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.98660111 0.00004449 -0.00003283 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.96363827 0.00008874 -0.00001041 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.83186979 -0.00026363 -0.00020151 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.82509656 0.00048668 0.00045211 0.00000022 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.76223713 -0.00022701 -0.00006612 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.75547124 0.00036976 0.00033000 0.00000012 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.75112747 -0.00009603 0.00010106 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.68123730 0.00092171 0.00028929 0.00000027 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65887287 0.00008214 0.00006115 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.59972717 -0.00015174 -0.00017941 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51550060 -0.00003892 -0.00001668 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51377442 -0.00013289 -0.00019599 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50872361 -0.00026750 -0.00030914 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46658882 0.00013634 0.00016740 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46624775 -0.00012921 -0.00023027 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.45983483 -0.00014091 -0.00021257 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44456440 -0.00013671 -0.00030500 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43428995 0.00015476 0.00024282 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39685808 -0.00043252 -0.00072071 0.00000031 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38527362 0.00055775 0.00065288 0.00000036 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19645046 -0.00055983 -0.00046626 0.00000026 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.14900906 -0.00067530 -0.00048292 0.00000033 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14744113 0.00142453 0.00106513 0.00000152 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.10006394 0.00182882 0.00104055 0.00000190 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.01727446 0.00022735 0.00013936 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.99431162 0.00007503 0.00003858 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.86254315 -0.00307478 -0.00239103 0.00000735 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.85576992 -0.00125571 -0.00107359 0.00000135 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.79291048 0.00602222 0.00524081 0.00003156 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.78614460 -0.00472886 -0.00428826 0.00002028 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.78180083 -0.00175472 -0.00145393 0.00000255 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.71191066 0.00048914 0.00031510 0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.68954622 0.00024756 0.00021442 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63040052 -0.00020863 -0.00020927 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54617396 -0.00000807 -0.00003941 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54444778 -0.00016970 -0.00024336 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.53939697 -0.00031380 -0.00033875 0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49726217 0.00066101 0.00058783 0.00000039 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49692110 -0.00048925 -0.00056266 0.00000028 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49050818 -0.00023217 -0.00025571 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47523775 0.00067432 0.00054762 0.00000037 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46496330 -0.00041302 -0.00044758 0.00000018 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42753143 -0.00006928 -0.00017198 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41594697 0.00002613 0.00003488 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.22712381 -0.00185564 -0.00161233 0.00000299 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17968241 -0.00116553 -0.00101416 0.00000118 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.17811448 0.00240155 0.00201301 0.00000483 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.13073729 0.00098180 0.00069271 0.00000068 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.03009128 -0.00012736 -0.00010555 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.00712844 -0.00001706 -0.00003463 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.87535996 0.00138985 0.00111565 0.00000155 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.86858673 0.00076254 0.00060184 0.00000046 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.80572730 -0.00226897 -0.00211022 0.00000479 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.79896141 0.00272560 0.00230977 0.00000630 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.79461764 0.00105564 0.00088762 0.00000094 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.72472747 -0.00016269 -0.00014562 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70236304 -0.00002444 -0.00001123 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64321733 0.00002638 0.00002377 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.55899077 0.00034286 0.00034451 0.00000012 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.55726459 0.00012495 0.00015828 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55221378 0.00043494 0.00042228 0.00000018 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51007899 0.00023670 0.00022613 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.50973792 0.00017167 0.00016187 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50332499 0.00064681 0.00060838 0.00000039 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.48805457 -0.00041393 -0.00035002 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47778011 0.00015988 0.00019580 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44034825 -0.00030360 -0.00045282 0.00000014 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42876378 -0.00037108 -0.00044674 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23994063 0.00069390 0.00061107 0.00000042 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.19249922 -0.00052791 -0.00053219 0.00000028 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.19093129 -0.00160754 -0.00146122 0.00000235 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14355411 0.00069707 0.00049980 0.00000035 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.05968467 -0.00005966 -0.00006271 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.03672184 -0.00000387 -0.00003673 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.90495336 -0.00049033 -0.00039728 0.00000019 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.89818013 0.00228743 0.00188204 0.00000431 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.83532070 0.00106086 0.00093949 0.00000100 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.82855481 0.00501326 0.00452475 0.00002268 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.82421104 0.00038637 0.00035680 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.75432087 0.00053364 0.00036411 0.00000019 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73195643 -0.00003535 -0.00003249 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67281073 -0.00007785 -0.00010377 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.58858417 -0.00048942 -0.00049559 0.00000024 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.58685799 0.00001969 0.00004163 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58180718 -0.00053048 -0.00057386 0.00000030 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.53967239 -0.00090159 -0.00100037 0.00000090 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.53933131 0.00021704 0.00019182 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53291839 -0.00087507 -0.00107709 0.00000094 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.51764796 -0.00026379 -0.00020473 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.50737351 0.00009293 0.00010720 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.46994164 0.00019606 0.00005689 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.45835718 0.00009695 0.00008563 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26953403 0.00027654 0.00024741 0.00000007 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.22209262 0.00019213 0.00027268 0.00000005 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.22052469 0.00007356 0.00021581 0.00000002 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.17314750 0.00143326 0.00116348 0.00000167 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.07250927 0.00008775 0.00010082 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.04954643 0.00005023 0.00007634 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.91777795 -0.00241745 -0.00184564 0.00000446 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.91100472 0.00039630 0.00028293 0.00000011 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.84814529 0.00506379 0.00430921 0.00002182 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.84137940 -0.00017321 -0.00012514 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.83703563 -0.00078311 -0.00069251 0.00000054 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.76714546 0.00062235 0.00062157 0.00000039 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74478103 -0.00002620 -0.00001723 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.68563532 0.00011445 0.00008713 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60140876 -0.00044469 -0.00040580 0.00000018 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.59968258 0.00001067 0.00001809 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59463177 -0.00059621 -0.00054533 0.00000033 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55249698 0.00001002 -0.00010612 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55215591 0.00004083 0.00014612 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54574299 -0.00056156 -0.00060552 0.00000034 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53047256 0.00035752 0.00039979 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52019810 -0.00037497 -0.00034541 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48276624 0.00001173 0.00031087 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47118177 0.00008852 0.00008167 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28235862 -0.00023226 -0.00018554 0.00000004 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23491721 0.00109188 0.00111534 0.00000122 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23334928 0.00073358 0.00069198 0.00000051 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18597210 -0.00252884 -0.00216586 0.00000548 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.25352910 -0.00000682 -0.00000832 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.23056626 -0.00000658 -0.00000553 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.09879779 0.00022030 0.00011892 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.09202456 -0.00028112 -0.00014746 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.02916512 0.00069114 0.00011400 0.00000008 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.02239924 0.00003534 0.00000414 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.01805547 0.00026424 0.00001789 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.05183471 -0.00008554 0.00003726 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07419914 -0.00000704 0.00000810 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13334484 -0.00000239 -0.00000877 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21757141 -0.00023010 0.00020720 -0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21929758 -0.00005060 0.00004410 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22434840 -0.00015449 0.00014636 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26648319 -0.00046003 0.00046162 -0.00000021 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26682426 -0.00021802 0.00022693 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27323718 -0.00003643 0.00004497 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28850761 0.00012875 -0.00013397 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29878206 0.00011284 -0.00012442 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.27760086 0.00004384 -0.00000668 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.25463803 -0.00001727 0.00001843 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.12286955 0.00000317 0.00001988 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.11609632 0.00019640 0.00016508 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.05323689 0.00029565 0.00006258 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.04647100 -0.00015079 -0.00002928 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.04212723 -0.00073560 0.00002603 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.02776294 -0.00013127 -0.00005177 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.05012738 -0.00009076 0.00002861 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10927308 0.00005281 -0.00003326 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19349964 -0.00013015 0.00012565 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19522582 0.00015547 -0.00015485 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.008 0.20027663 0.00011371 -0.00009188 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24241142 -0.00020707 0.00018898 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24275250 0.00037684 -0.00036422 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24916542 0.00006394 -0.00009420 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26443585 0.00004729 -0.00001864 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27471030 -0.00025934 0.00027281 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.83069869 0.00003972 0.00002196 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.80773586 0.00001738 0.00002113 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.67596738 -0.00137793 -0.00128993 0.00000178 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.66919415 0.00178478 0.00173683 0.00000310 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.60633472 -0.00239423 -0.00243290 0.00000582 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.59956883 -0.00078284 -0.00081111 0.00000063 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.59522506 -0.00099606 -0.00096236 0.00000096 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.52533489 0.00016537 0.00021409 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50297045 0.00002538 0.00001557 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44382475 0.00001460 0.00002649 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35959819 0.00016502 0.00029155 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35787201 0.00006883 0.00007400 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35282120 0.00007340 0.00017974 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31068641 0.00052873 0.00067613 0.00000036 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31034533 0.00023844 0.00030129 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30393241 0.00005329 0.00010046 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28866199 -0.00030718 -0.00031549 0.00000010 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27838753 -0.00029189 -0.00029385 0.00000009 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24095567 0.00038011 0.00037713 0.00000014 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22937120 0.00038024 0.00038618 0.00000015 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.04054805 0.00003171 0.00000883 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.00689336 0.00003065 -0.00000126 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.00846129 0.00012958 -0.00000479 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.05583848 0.00015254 -0.00004325 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.91360641 0.00002573 -0.00000074 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.89064357 -0.00000983 0.00000778 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.75887509 -0.00067404 -0.00060388 0.00000041 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.75210186 0.00200131 0.00180451 0.00000361 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.68924243 0.00026033 0.00020910 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.68247654 -0.00107129 -0.00103806 0.00000111 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.67813277 -0.00104409 -0.00086230 0.00000090 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.60824260 -0.00033300 -0.00024711 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58587817 -0.00011218 -0.00014835 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52673247 0.00000360 0.00001644 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44250590 0.00015318 0.00017746 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44077972 0.00018050 0.00023300 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43572891 -0.00012724 -0.00006721 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39359412 0.00030892 0.00036004 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39325305 0.00046877 0.00052400 0.00000025 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38684013 0.00006784 0.00012135 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37156970 0.00010864 0.00010944 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.36129524 -0.00010257 -0.00009522 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32386338 -0.00012293 -0.00009521 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31227892 0.00003144 0.00002736 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.12345576 -0.00005791 -0.00001509 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.07601436 0.00188322 0.00078441 0.00000148 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.07444643 0.00043934 0.00016553 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.02706924 -0.00081102 -0.00013599 0.00000011 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.92075795 -0.00009865 -0.00001694 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.89779511 -0.00000024 -0.00004601 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.76602664 -0.00150843 -0.00131104 0.00000198 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.75925341 -0.00140686 -0.00125227 0.00000176 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.69639397 -0.00169538 -0.00156419 0.00000265 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.68962809 0.00066838 0.00060828 0.00000041 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.68528432 0.00168101 0.00100684 0.00000169 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.61539414 0.00003384 -0.00032324 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59302971 0.00022723 0.00026951 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.011 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VJTIM 2 Mu2.0023 In2.007 In1.011 -0.08159797 0.00013031 0.00006889 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.03422078 0.00229938 0.00047803 0.00000110 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.99400782 -0.00011577 -0.00009291 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.97104498 0.00002644 0.00002953 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.83927651 -0.00112762 -0.00085948 0.00000097 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.83250328 0.00155755 0.00124358 0.00000194 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.76964384 0.00063735 0.00056622 0.00000036 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.76287796 -0.00094743 -0.00085440 0.00000081 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.75853419 0.00093447 0.00087741 0.00000082 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.68864402 -0.00014029 -0.00010355 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66627958 -0.00006499 -0.00007678 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60713388 -0.00008203 -0.00006739 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52290732 -0.00018993 -0.00014242 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52118114 0.00014443 0.00017538 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51613033 -0.00048250 -0.00047038 0.00000023 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47399553 -0.00004848 -0.00000769 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47365446 0.00023011 0.00027107 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46724154 -0.00028702 -0.00030109 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45197111 0.00024758 0.00027324 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44169666 0.00029131 0.00033833 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40426479 -0.00025552 -0.00029716 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39268033 -0.00030995 -0.00034752 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.20385717 0.00000922 0.00000948 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.15641577 0.00051634 0.00039842 0.00000021 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.15484784 0.00054033 0.00041750 0.00000023 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.10747065 0.00015830 0.00009008 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.00393541 -0.00019978 -0.00022216 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.98097257 -0.00001349 0.00006017 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.84920409 0.00051605 0.00040012 0.00000021 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.84243086 0.00153375 0.00126585 0.00000194 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.77957143 -0.00066333 -0.00063519 0.00000042 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.77280554 0.00009467 0.00008247 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.76846177 0.00162460 0.00190780 0.00000310 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.69857160 -0.00054995 -0.00020834 0.00000011 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67620717 -0.00043219 -0.00046165 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61706147 0.00016029 0.00018343 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53283490 -0.00008795 -0.00012622 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53110872 0.00005590 0.00000456 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52605791 -0.00005556 -0.00004699 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48392312 -0.00020708 -0.00026562 0.00000006 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48358205 0.00075765 0.00075953 0.00000058 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47716913 0.00044464 0.00051946 0.00000023 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46189870 -0.00015035 -0.00011703 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45162424 0.00040609 0.00048216 0.00000020 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41419238 0.00014652 0.00030038 0.00000004 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40260792 -0.00039270 -0.00040428 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.21378476 0.00238376 0.00212750 0.00000507 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.16634336 0.00346522 0.00277828 0.00000963 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.16477543 -0.00179062 -0.00144826 0.00000259 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.11739824 -0.00172675 -0.00113149 0.00000195 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.03460876 0.00011437 0.00004763 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.01164592 -0.00004950 -0.00001267 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.87987745 -0.00170385 -0.00133614 0.00000228 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.87310422 -0.00124657 -0.00101721 0.00000127 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.81024478 -0.00131102 -0.00112432 0.00000147 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.80347890 0.00099468 0.00089872 0.00000089 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.79913513 -0.00106490 -0.00081545 0.00000087 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.72924496 -0.00014852 -0.00009533 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70688052 -0.00030077 -0.00029814 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64773482 0.00021362 0.00017750 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56350826 0.00019788 0.00032055 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56178208 -0.00027704 -0.00040209 0.00000011 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55673126 -0.00041419 -0.00046140 0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51459647 -0.00029394 -0.00018684 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51425540 0.00035106 0.00029043 0.00000010 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50784248 -0.00009486 -0.00012521 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49257205 0.00001631 0.00013993 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48229760 -0.00013371 -0.00015984 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44486573 -0.00024569 -0.00020064 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43328127 0.00008912 0.00007111 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.24445811 0.00209296 0.00206714 0.00000433 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.19701671 0.00232794 0.00205502 0.00000478 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.19544878 -0.00196586 -0.00170454 0.00000335 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.14807159 -0.00141588 -0.00106192 0.00000150 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.04742558 -0.00010212 -0.00008184 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.02446274 0.00004380 0.00004449 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.89269426 0.00037205 0.00036964 0.00000014 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.88592103 0.00131991 0.00097944 0.00000129 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.82306160 0.00075460 0.00069141 0.00000052 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.81629571 -0.00082402 -0.00066992 0.00000055 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.81195194 0.00071647 0.00061735 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.74206177 0.00005394 0.00005740 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.71969734 -0.00005572 -0.00006429 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66055163 -0.00009975 -0.00008390 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57632507 -0.00076754 -0.00078144 0.00000060 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57459889 0.00029684 0.00031874 0.00000009 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.56954808 -0.00092289 -0.00085231 0.00000079 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52741329 -0.00015667 -0.00012153 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.52707221 0.00022288 0.00021974 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52065929 -0.00097826 -0.00094363 0.00000092 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50538887 0.00002557 -0.00000653 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49511441 0.00011490 0.00012900 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45768255 -0.00006143 -0.00002645 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44609808 -0.00011078 -0.00011646 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25727493 -0.00076941 -0.00076247 0.00000059 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20983352 0.00144559 0.00135824 0.00000196 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20826559 0.00188200 0.00175425 0.00000330 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.16088840 -0.00070072 -0.00054674 0.00000038 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.07701897 -0.00011551 -0.00010607 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.05405614 0.00004155 0.00005447 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.92228766 -0.00182886 -0.00140430 0.00000257 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.91551443 0.00327236 0.00264416 0.00000865 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.85265500 0.00024093 0.00013085 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.84588911 -0.00237603 -0.00207937 0.00000494 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.84154534 0.00056890 0.00054427 0.00000031 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.77165517 -0.00026962 -0.00017720 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.74929073 -0.00005204 -0.00007661 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69014503 0.00003947 0.00005997 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.60591847 0.00090620 0.00091379 0.00000083 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60419229 0.00039735 0.00037027 0.00000015 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.59914148 0.00085628 0.00095827 0.00000082 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.55700669 0.00099813 0.00102544 0.00000102 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.55666561 -0.00022238 -0.00030939 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55025269 0.00062975 0.00071838 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53498226 0.00024563 0.00024553 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52470781 0.00024542 0.00028623 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.48727594 -0.00035070 -0.00028787 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.47569148 -0.00033488 -0.00034362 0.00000012 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28686833 -0.00051081 -0.00047519 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23942692 0.00118351 0.00103168 0.00000122 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23785899 0.00032737 0.00020903 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.19048180 -0.00168621 -0.00143540 0.00000242 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.08984357 -0.00002125 0.00001964 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.06688073 -0.00001711 -0.00004189 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.93511225 -0.00244190 -0.00186504 0.00000455 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.92833902 0.00101692 0.00078128 0.00000079 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.86547959 -0.00107988 -0.00091959 0.00000099 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.85871370 -0.00060305 -0.00052693 0.00000032 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.85436993 -0.00012537 -0.00015717 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.78447976 -0.00024574 -0.00024564 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76211533 0.00016206 0.00014494 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70296962 -0.00018012 -0.00013799 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.61874306 0.00073037 0.00079044 0.00000058 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.61701688 0.00005146 0.00008045 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61196607 0.00021305 0.00022124 0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.56983128 0.00028444 0.00043509 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.56949021 0.00034396 0.00052550 0.00000018 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56307729 0.00036020 0.00033351 0.00000012 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.54780686 0.00023710 0.00022480 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53753240 0.00016822 0.00018882 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.50010054 -0.00000445 -0.00018691 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48851607 -0.00011082 -0.00012110 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29969292 -0.00007186 -0.00010734 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.25225151 -0.00265685 -0.00262895 0.00000698 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.25068358 -0.00012005 -0.00013704 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20330640 0.00292141 0.00259145 0.00000757 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.28887898 0.00000366 0.00000410 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.26591614 -0.00000150 -0.00000065 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.13414766 0.00012710 0.00008746 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.12737443 -0.00016123 -0.00011042 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.06451500 0.00011492 0.00003794 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.05774911 -0.00019639 -0.00006546 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.05340534 0.00005286 -0.00000316 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.01648483 0.00001731 -0.00000270 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03884926 -0.00000153 -0.00000014 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09799497 0.00000959 0.00000750 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18222153 -0.00004720 0.00003884 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18394771 -0.00003962 0.00003188 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18899852 0.00002649 -0.00002000 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23113331 0.00003068 -0.00003905 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.23147438 -0.00009881 0.00010079 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23788731 0.00021232 -0.00021642 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25315773 0.00014422 -0.00013701 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26343219 0.00011814 -0.00010836 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.31295074 0.00003064 -0.00001309 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.28998790 0.00000067 0.00000302 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.15821942 0.00003255 0.00004329 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.15144619 0.00012991 0.00013443 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.08858676 0.00003172 -0.00000187 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.08182087 -0.00006054 0.00000145 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.07747710 -0.00042067 0.00007802 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.00758693 0.00003932 -0.00000395 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01477750 0.00000176 0.00000078 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07392320 -0.00011510 0.00005072 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15814977 -0.00003575 0.00003381 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15987594 0.00008467 -0.00007235 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16492676 0.00000088 0.00000642 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20706155 0.00004651 -0.00004949 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20740262 0.00017616 -0.00016011 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.21381554 0.00001826 -0.00000883 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22908597 0.00006671 -0.00003350 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23936042 -0.00016071 0.00010680 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27679229 -0.00001121 0.00000729 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28837675 -0.00010047 0.00005648 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.86604857 -0.00000420 -0.00001178 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.84308573 -0.00000020 -0.00000155 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.71131726 -0.00091723 -0.00084495 0.00000078 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.70454402 0.00119420 0.00114557 0.00000137 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.64168459 -0.00015524 -0.00011541 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.63491871 0.00073982 0.00078748 0.00000058 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.63057494 -0.00030486 -0.00024416 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.56068476 -0.00003816 -0.00005150 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.53832033 -0.00000728 -0.00001345 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.47917463 -0.00003022 -0.00005136 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39494806 0.00004420 0.00005001 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39322189 0.00006910 0.00006843 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.38817107 -0.00006743 -0.00006985 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34603628 0.00002817 -0.00008364 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34569521 0.00015847 0.00021572 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.33928229 -0.00030017 -0.00044626 0.00000013 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32401186 -0.00035446 -0.00034738 0.00000012 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31373741 -0.00032936 -0.00031751 0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27630554 0.00008798 0.00008999 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26472108 0.00008844 0.00008287 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07589792 -0.00001166 -0.00000352 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02845652 0.00059491 0.00009411 0.00000006 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02688859 0.00070289 0.00010603 0.00000007 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02048860 -0.00018986 0.00001870 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.94895628 0.00002605 0.00000630 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.92599345 0.00001075 0.00001222 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.79422497 -0.00035537 -0.00031131 0.00000011 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.78745174 0.00131516 0.00117561 0.00000155 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.72459231 0.00025138 0.00021837 0.00000005 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.71782642 0.00014639 0.00016047 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.71348265 -0.00065439 -0.00051169 0.00000033 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.64359248 0.00011852 0.00009537 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62122804 -0.00001920 -0.00002276 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56208234 -0.00011518 -0.00015792 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.47785578 0.00002043 0.00001579 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47612960 0.00011137 0.00013005 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47107879 -0.00021051 -0.00020578 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.42894400 0.00000055 -0.00002500 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.42860292 0.00024796 0.00024962 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42219000 -0.00009457 -0.00021702 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40691957 0.00008911 0.00008144 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39664512 -0.00011195 -0.00010462 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.35921325 -0.00013673 -0.00015483 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34762879 -0.00007349 -0.00010838 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.15880564 -0.00002550 -0.00001044 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.11136423 0.00058343 0.00030450 0.00000018 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.10979630 0.00003152 0.00002621 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.06241911 0.00158546 0.00056377 0.00000089 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.95610783 -0.00005994 0.00000009 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.93314499 0.00000039 -0.00000459 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.80137651 -0.00116688 -0.00101394 0.00000118 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.79460328 -0.00100853 -0.00089047 0.00000090 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.73174385 0.00041329 0.00042619 0.00000018 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.72497796 0.00011615 0.00006352 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.72063419 0.00101685 0.00052920 0.00000054 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.65074402 -0.00009473 0.00000094 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.62837959 0.00000930 0.00003060 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.56923388 0.00024539 0.00029765 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48500732 0.00010614 0.00010151 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48328114 0.00004868 0.00001139 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.47823033 0.00014293 0.00010884 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43609554 0.00008007 -0.00004892 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43575447 -0.00032340 -0.00023790 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.42934155 -0.00024623 -0.00020421 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41407112 -0.00013622 -0.00011086 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40379666 0.00028929 0.00026074 0.00000008 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36636480 0.00010417 0.00011529 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35478034 0.00000437 0.00006396 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16595718 -0.00007052 -0.00006339 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11851577 -0.00075023 -0.00044423 0.00000033 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11694784 0.00047036 0.00019641 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06957066 -0.00428233 -0.00167690 0.00000718 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.02935770 -0.00005846 -0.00004611 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.00639486 0.00001617 0.00001316 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.87462638 -0.00073145 -0.00055465 0.00000041 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.86785315 0.00101552 0.00080736 0.00000082 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.80499372 0.00063600 0.00050807 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.79822783 -0.00008977 -0.00010096 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.79388406 0.00045857 0.00041073 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.72399389 0.00004378 0.00003451 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70162946 -0.00000412 0.00000732 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64248376 0.00001999 0.00000650 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.55825719 -0.00002338 -0.00002378 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.55653101 0.00011649 0.00009902 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55148020 -0.00023781 -0.00020646 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.50934541 0.00029961 0.00026574 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.50900434 0.00002666 0.00004887 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50259142 0.00030843 0.00026909 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.48732099 0.00027751 0.00026036 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.47704653 0.00030900 0.00029772 0.00000009 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.43961467 -0.00020167 -0.00022685 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.42803021 -0.00021303 -0.00025781 0.00000005 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23920705 -0.00006775 -0.00005300 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.19176565 -0.00037540 -0.00040205 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.19019772 -0.00051159 -0.00049887 0.00000026 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.14282053 -0.00014211 -0.00010589 0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.03928528 -0.00008284 -0.00012039 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.01632245 0.00002033 0.00001918 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.88455397 0.00024416 0.00018358 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.87778074 0.00093384 0.00076718 0.00000072 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.81492131 -0.00044328 -0.00036436 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.80815542 0.00025420 0.00024003 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.80381165 0.00074291 0.00095591 0.00000071 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.73392148 0.00003351 -0.00003822 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71155704 -0.00009876 -0.00009942 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65241134 -0.00032932 -0.00038568 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56818478 -0.00008715 -0.00007945 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56645860 -0.00005233 -0.00009834 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56140779 -0.00022813 -0.00020009 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.51927300 -0.00008239 -0.00007165 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.51893192 0.00042514 0.00035524 0.00000015 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51251900 0.00011481 0.00012694 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49724857 -0.00020608 -0.00022400 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48697412 0.00049351 0.00051097 0.00000025 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.44954226 0.00007645 0.00007660 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43795779 0.00039801 0.00037478 0.00000015 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24913464 0.00025912 0.00021917 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.20169323 0.00080775 0.00067769 0.00000055 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.20012530 0.00189001 0.00174377 0.00000330 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.15274811 0.00361083 0.00273560 0.00000988 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.06995864 0.00011267 0.00005542 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.04699580 0.00000149 0.00000689 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.91522732 -0.00173231 -0.00135390 0.00000235 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.90845409 -0.00105567 -0.00087208 0.00000092 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.84559466 0.00115593 0.00095773 0.00000111 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.83882877 -0.00086304 -0.00075074 0.00000065 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.83448500 -0.00092454 -0.00072258 0.00000067 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.76459483 0.00009366 0.00006504 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74223040 0.00005586 0.00003530 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68308470 -0.00033519 -0.00031158 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.59885813 0.00013288 0.00009774 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.59713195 -0.00020787 -0.00028311 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59208114 -0.00021187 -0.00019622 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.54994635 0.00010307 -0.00009485 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.54960528 0.00017143 0.00013671 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54319236 0.00046893 0.00053564 0.00000025 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.52792193 0.00020955 0.00017971 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51764747 -0.00024648 -0.00023721 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48021561 -0.00014967 -0.00017188 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.46863115 -0.00014443 -0.00013853 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27980799 -0.00001551 -0.00002158 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.23236658 -0.00031285 -0.00033815 0.00000011 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.23079866 0.00219189 0.00199063 0.00000436 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.18342147 0.00253322 0.00211925 0.00000537 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.08277545 -0.00008166 -0.00006596 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.05981261 0.00001037 0.00000610 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.92804414 0.00057335 0.00050870 0.00000029 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.92127091 0.00093972 0.00069239 0.00000065 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.85841147 -0.00033605 -0.00029866 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.85164559 0.00040183 0.00032966 0.00000013 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.84730182 0.00058637 0.00049302 0.00000029 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.77741164 -0.00003504 -0.00003012 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.75504721 0.00005300 0.00006114 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.69590151 0.00008146 0.00007757 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61167494 -0.00016643 -0.00013634 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.60994877 0.00022058 0.00020624 0.00000005 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.60489795 -0.00019085 -0.00015104 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56276316 0.00105335 0.00103982 0.00000110 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56242209 -0.00009740 -0.00011671 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.55600917 0.00105441 0.00088233 0.00000093 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54073874 -0.00005069 -0.00003876 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53046429 0.00017804 0.00017681 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49303242 -0.00006108 -0.00007943 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48144796 -0.00008187 -0.00009924 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.29262480 0.00009255 0.00007666 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24518340 -0.00128925 -0.00142106 0.00000183 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24361547 -0.00224019 -0.00235923 0.00000529 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19623828 0.00097252 0.00084766 0.00000082 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.11236885 -0.00007464 -0.00006884 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.08940601 0.00001811 0.00001420 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.95763753 -0.00107071 -0.00082329 0.00000088 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.95086430 0.00235432 0.00190266 0.00000448 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.88800487 0.00056089 0.00042420 0.00000024 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.88123898 0.00048841 0.00042317 0.00000021 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.87689521 0.00033515 0.00031463 0.00000011 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.80700504 0.00006510 0.00004312 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.78464061 -0.00011764 -0.00011217 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.72549491 -0.00025457 -0.00027840 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.64126834 0.00015762 0.00012777 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.63954216 0.00030038 0.00025194 0.00000008 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63449135 0.00007508 0.00003840 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.59235656 -0.00084658 -0.00082772 0.00000070 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.59201549 0.00013849 0.00005756 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.58560257 -0.00132030 -0.00146309 0.00000193 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.57033214 0.00020231 0.00018015 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56005769 0.00025156 0.00022253 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.52262582 -0.00021310 -0.00024619 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51104136 -0.00012235 -0.00017943 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.32221820 0.00020710 0.00017818 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27477680 0.00155514 0.00171742 0.00000267 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27320887 0.00143529 0.00157995 0.00000227 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22583168 0.00231030 0.00210805 0.00000487 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.12519344 0.00001822 0.00004252 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.10223060 0.00001084 0.00000752 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.97046213 -0.00195182 -0.00148428 0.00000290 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.96368890 0.00059671 0.00045194 0.00000027 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.90082946 0.00108531 0.00086500 0.00000094 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.89406358 -0.00024780 -0.00021315 0.00000005 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.88971981 -0.00026982 -0.00026396 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.81982964 0.00009587 0.00009090 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.79746520 -0.00004637 -0.00002740 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.73831950 0.00021172 0.00016564 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65409294 0.00025840 0.00019392 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65236676 0.00000099 0.00002391 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.64731595 -0.00017904 -0.00015040 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.60518115 -0.00030146 -0.00044266 0.00000013 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60484008 0.00016187 0.00035136 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.59842716 -0.00049958 -0.00048140 0.00000024 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.58315673 0.00024261 0.00021939 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57288228 0.00005295 0.00004343 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53545041 -0.00014093 -0.00012422 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52386595 -0.00019232 -0.00021624 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33504279 -0.00034453 -0.00028910 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28760139 0.00077537 0.00079256 0.00000061 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28603346 0.00048398 0.00054875 0.00000027 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23865627 -0.00422390 -0.00395622 0.00001671 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.30831607 -0.00004122 -0.00004329 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.28535324 -0.00000433 -0.00000623 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.15358476 -0.00014323 -0.00010937 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.14681153 -0.00010584 -0.00008298 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.08395210 -0.00064159 -0.00028918 0.00000019 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.07718621 0.00050448 0.00021252 0.00000011 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.07284244 0.00069273 0.00026257 0.00000018 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.00295227 -0.00013544 -0.00000227 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01941216 -0.00000359 0.00000007 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07855787 -0.00000907 0.00000326 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16278443 0.00007961 -0.00005119 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16451061 -0.00007073 0.00004443 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16956142 -0.00005213 0.00003021 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21169621 0.00030905 -0.00027533 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.21203729 -0.00049326 0.00044415 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21845021 -0.00030223 0.00027948 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23372063 -0.00038600 0.00036462 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24399509 0.00037795 -0.00034916 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28142695 0.00005522 -0.00005580 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29301142 -0.00003753 0.00003309 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.33238784 0.00001021 -0.00000206 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.30942500 0.00000261 0.00000258 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.17765652 -0.00007434 -0.00008688 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.17088329 0.00010070 0.00011677 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.10802386 -0.00027716 -0.00010094 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.10125797 0.00023151 0.00008732 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.09691420 -0.00030627 -0.00008410 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.02702403 0.00000862 -0.00000231 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00465960 -0.00000141 -0.00000055 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05448611 -0.00001997 0.00000786 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13871267 0.00008211 -0.00005159 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.14043885 0.00008236 -0.00007813 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14548966 -0.00005665 0.00007988 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18762445 0.00028496 -0.00024071 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18796552 0.00029220 -0.00025206 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19437844 -0.00019402 0.00016174 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20964887 -0.00018145 0.00010451 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21992333 -0.00017758 0.00008472 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25735519 0.00005556 -0.00004100 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26893965 0.00006053 -0.00004349 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.88548567 0.00013366 0.00010180 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.86252283 -0.00000283 0.00000098 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.73075435 0.00048402 0.00046213 0.00000022 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.72398112 0.00031442 0.00028959 0.00000009 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.66112169 0.00163260 0.00157721 0.00000257 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.65435580 -0.00124581 -0.00123983 0.00000154 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.65001203 -0.00187224 -0.00180307 0.00000338 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.58012186 0.00019719 0.00020816 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55775743 0.00002691 0.00002087 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.49861173 0.00002571 0.00001622 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41438516 0.00004873 0.00003656 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41265898 -0.00010054 -0.00009553 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40760817 -0.00006162 -0.00006262 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36547338 -0.00044796 -0.00052274 0.00000023 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36513231 0.00073881 0.00086542 0.00000064 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.35871939 0.00045012 0.00053194 0.00000024 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34344896 0.00080396 0.00086261 0.00000069 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33317451 -0.00081297 -0.00086510 0.00000070 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29574264 -0.00016256 -0.00014661 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28415818 0.00014148 0.00011758 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09533502 0.00002982 0.00002308 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04789362 0.00078448 0.00020017 0.00000016 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04632569 -0.00075826 -0.00018540 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00105150 0.00035895 -0.00000195 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.96839338 -0.00005558 -0.00004253 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.94543054 0.00001535 0.00001232 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.81366207 0.00027393 0.00023291 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.80688884 0.00068878 0.00056215 0.00000039 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.74402940 -0.00069821 -0.00058936 0.00000041 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.73726352 0.00067014 0.00059549 0.00000040 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.73291975 0.00010437 0.00010224 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.66302958 0.00006267 0.00007852 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64066514 -0.00008276 -0.00008391 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58151944 -0.00002046 -0.00002321 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49729288 -0.00014137 -0.00012292 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49556670 0.00017207 0.00016958 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49051589 -0.00012238 -0.00013957 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44838109 -0.00010253 -0.00012858 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44804002 0.00076633 0.00088296 0.00000068 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44162710 0.00022865 0.00026444 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42635667 -0.00029724 -0.00031110 0.00000009 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41608222 -0.00007032 -0.00004944 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37865035 0.00010258 0.00011129 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36706589 -0.00000614 -0.00002010 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.17824273 0.00054764 0.00038573 0.00000021 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.13080133 0.00086550 0.00054618 0.00000047 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.12923340 -0.00027065 -0.00017024 0.00000005 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.08185621 0.00032134 0.00013203 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.97554493 -0.00005558 -0.00003020 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.95258209 0.00000488 0.00000348 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.82081361 0.00098043 0.00079563 0.00000078 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.81404038 -0.00072259 -0.00059107 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.75118095 0.00062704 0.00051712 0.00000032 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.74441506 -0.00058437 -0.00050068 0.00000029 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.74007129 0.00104993 0.00085310 0.00000090 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.67018112 0.00000746 0.00003474 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64781669 -0.00001901 0.00001346 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58867098 0.00005545 0.00006773 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50444442 0.00007825 0.00004476 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50271824 -0.00019236 -0.00022848 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49766743 0.00057503 0.00060803 0.00000035 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45553264 -0.00075465 -0.00084467 0.00000064 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45519156 -0.00024787 -0.00028499 0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44877864 0.00043743 0.00052344 0.00000023 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43350822 0.00036689 0.00034161 0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42323376 0.00040574 0.00038125 0.00000015 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38580190 -0.00010012 -0.00008951 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37421743 -0.00015457 -0.00015568 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18539428 0.00025281 0.00018851 0.00000005 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.13795287 -0.00040696 -0.00027362 0.00000011 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13638494 -0.00100827 -0.00065501 0.00000066 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.08900775 0.00003606 0.00000976 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.04879480 -0.00018662 -0.00013091 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.02583196 0.00000658 0.00000111 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.89406348 0.00069066 0.00045135 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.88729025 0.00058988 0.00039248 0.00000023 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.82443082 -0.00134848 -0.00112664 0.00000152 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.81766493 0.00117008 0.00101021 0.00000118 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.81332116 0.00185500 0.00156905 0.00000291 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.74343099 -0.00029644 -0.00028260 0.00000008 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72106656 -0.00014265 -0.00011857 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66192085 -0.00001276 -0.00000548 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57769429 0.00002232 -0.00001758 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57596811 -0.00005114 0.00001438 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57091730 -0.00005102 -0.00002156 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.52878251 -0.00019076 -0.00020217 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52844144 0.00046036 0.00049434 0.00000023 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52202852 0.00023354 0.00025172 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50675809 -0.00066872 -0.00069497 0.00000046 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49648363 0.00075073 0.00079380 0.00000060 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.45905177 0.00016171 0.00016239 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44746730 -0.00017499 -0.00017666 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25864415 0.00055439 0.00047758 0.00000026 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.21120274 0.00050004 0.00043412 0.00000022 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20963481 -0.00035292 -0.00030578 0.00000011 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.16225763 0.00022713 0.00016358 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.05872238 -0.00015641 -0.00011811 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.03575954 0.00003069 0.00001962 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.90399107 -0.00093166 -0.00069174 0.00000064 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.89721784 0.00103304 0.00078797 0.00000081 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.83435840 0.00100562 0.00088073 0.00000089 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.82759252 -0.00073125 -0.00065770 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.82324875 0.00128818 0.00112975 0.00000146 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.75335858 -0.00000383 -0.00001853 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73099414 -0.00009260 -0.00011092 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67184844 -0.00007510 -0.00007569 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58762188 -0.00010601 -0.00005721 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58589570 0.00032386 0.00035795 0.00000012 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58084489 -0.00064802 -0.00067720 0.00000044 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53871009 0.00060920 0.00064410 0.00000039 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53836902 0.00049202 0.00052885 0.00000026 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53195610 -0.00025326 -0.00030182 0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51668567 0.00051472 0.00056371 0.00000029 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50641122 0.00054385 0.00060504 0.00000033 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46897935 -0.00007183 -0.00007831 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45739489 -0.00007384 -0.00007556 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26857173 -0.00009292 -0.00008980 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.22113033 0.00070639 0.00062466 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21956240 0.00080752 0.00072093 0.00000058 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.17218521 0.00007853 0.00006349 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.08939574 0.00001674 0.00000461 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.06643290 -0.00000215 -0.00000063 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.93466442 0.00029557 0.00022024 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.92789119 0.00019644 0.00016402 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.86503176 -0.00061091 -0.00048492 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.85826587 0.00048302 0.00039941 0.00000019 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.85392210 -0.00038298 -0.00029208 0.00000011 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.78403193 -0.00002039 -0.00002211 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76166750 -0.00000458 -0.00002980 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70252179 -0.00000306 -0.00001240 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.61829523 0.00004210 0.00000388 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61656905 0.00006727 0.00002365 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61151824 -0.00001548 -0.00000024 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.56938345 -0.00010027 -0.00011194 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.56904238 0.00021120 0.00022019 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56262945 0.00012406 0.00013628 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54735903 -0.00033659 -0.00034654 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53708457 -0.00017548 -0.00017183 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.49965271 0.00008590 0.00008285 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.48806824 0.00001981 0.00001516 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.29924509 0.00011932 0.00009799 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.25180368 0.00018468 0.00017990 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.25023575 -0.00012147 -0.00011707 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.20285856 0.00009805 0.00008326 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.10221255 -0.00008501 -0.00005756 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.07924971 0.00000896 0.00000475 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.94748124 0.00043596 0.00026997 0.00000012 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.94070800 0.00044645 0.00030126 0.00000013 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.87784857 -0.00007919 -0.00007308 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.87108269 0.00010137 0.00008809 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.86673892 0.00066175 0.00054327 0.00000036 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.79684874 -0.00005682 -0.00005440 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77448431 -0.00008509 -0.00006929 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71533861 0.00000217 0.00000420 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63111204 0.00001695 0.00002244 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.62938587 0.00000220 0.00000105 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62433505 -0.00002435 -0.00002998 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58220026 -0.00034013 -0.00035797 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58185919 0.00059145 0.00061833 0.00000037 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57544627 0.00037446 0.00039947 0.00000015 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.56017584 0.00001091 -0.00000012 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.54990139 0.00024248 0.00025797 0.00000006 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51246952 0.00004900 0.00005268 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50088506 -0.00010975 -0.00011657 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.31206190 0.00040427 0.00037097 0.00000015 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26462050 0.00057775 0.00056155 0.00000032 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26305257 -0.00055932 -0.00055456 0.00000031 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21567538 0.00020334 0.00017042 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.13180595 -0.00018040 -0.00012038 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.10884311 0.00000982 0.00000233 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.97707463 0.00063544 0.00042264 0.00000027 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.97030140 0.00015735 0.00007860 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.90744197 -0.00128114 -0.00097960 0.00000126 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.90067608 0.00117663 0.00094079 0.00000111 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.89633231 0.00176492 0.00138665 0.00000245 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.82644214 -0.00025154 -0.00022449 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80407771 -0.00012951 -0.00011139 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.74493200 -0.00001346 -0.00000835 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66070544 -0.00021906 -0.00022717 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.65897926 0.00030241 0.00025075 0.00000008 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65392845 0.00023524 0.00020931 0.00000005 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61179366 -0.00038088 -0.00039935 0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61145259 0.00028922 0.00030947 0.00000009 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.60503967 0.00029866 0.00032929 0.00000010 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.58976924 -0.00064060 -0.00062368 0.00000040 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.57949478 0.00071637 0.00070298 0.00000050 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54206292 0.00012655 0.00011917 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.53047846 -0.00016044 -0.00016110 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.34165530 0.00081262 0.00074491 0.00000061 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.29421389 0.00017342 0.00017977 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.29264596 -0.00042520 -0.00044298 0.00000019 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24526878 0.00020688 0.00019011 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.14463054 -0.00010779 -0.00006507 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.12166770 0.00000746 0.00000101 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.98989923 0.00057879 0.00041886 0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.98312600 0.00024888 0.00014734 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.92026656 -0.00096687 -0.00074578 0.00000072 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.91350068 0.00087908 0.00070137 0.00000062 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.90915691 0.00091395 0.00070310 0.00000064 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.83926673 -0.00015474 -0.00013402 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.81690230 -0.00009899 -0.00005605 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.75775660 -0.00000711 0.00000503 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67353003 -0.00024056 -0.00018352 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67180386 0.00011906 0.00012629 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.66675304 0.00020775 0.00017853 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62461825 -0.00018398 -0.00019440 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62427718 0.00047870 0.00051442 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.61786426 0.00019411 0.00021028 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60259383 -0.00053228 -0.00051133 0.00000027 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59231938 0.00033404 0.00032996 0.00000011 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55488751 0.00012435 0.00013099 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54330305 -0.00008378 -0.00008439 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35447989 0.00062027 0.00057300 0.00000036 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30703849 0.00046981 0.00049800 0.00000023 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30547056 -0.00028265 -0.00028767 0.00000008 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25809337 0.00011198 0.00009801 0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.05190944 0.00011813 0.00003652 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.02974069 0.00001041 0.00000254 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.02122167 -0.00001628 -0.00000286 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.01824807 0.00000642 0.00000139 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.01726975 0.00000473 0.00000055 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.00410723 -0.00000483 -0.00000010 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.01802125 -0.00003607 0.00000370 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.02525141 0.00001619 -0.00000289 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.02747821 -0.00000312 0.00000101 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.03788583 0.00000549 -0.00000142 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.04019461 0.00000636 -0.00000146 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.04213360 -0.00000805 0.00000194 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.04866655 -0.00000049 0.00000023 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.05106608 -0.00000196 0.00000080 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.05348051 0.00000105 -0.00000065 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.06810875 -0.00000859 0.00000304 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.07189908 -0.00000024 0.00000015 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.07866340 -0.00000216 0.00000031 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.08120364 -0.00002422 0.00001133 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.08560104 -0.00002145 0.00001026 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.08890003 -0.00002428 0.00001099 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.09362215 -0.00003114 0.00001460 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.10942304 0.00000035 -0.00000025 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.11313700 0.00000191 -0.00000072 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.11541097 0.00000406 -0.00000347 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.12175768 -0.00001855 0.00001513 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.12646492 0.00001080 -0.00000591 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.13023067 0.00000094 -0.00000032 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.13802692 -0.00000177 0.00000109 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.14567254 -0.00000321 0.00000356 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.15042057 0.00000198 -0.00000237 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.15760058 -0.00000604 0.00000637 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.16554751 0.00000042 -0.00000027 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.18482350 0.00001311 -0.00001514 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.19597958 0.00000478 -0.00000621 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.21701349 0.00000425 -0.00000328 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.22427735 0.00001056 -0.00001146 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.23825509 0.00001506 -0.00001681 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.24107410 -0.00000929 0.00000910 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.25308997 -0.00000856 0.00001620 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.25590386 -0.00005579 0.00005468 0.00000000 ATVX 1 Mu1.0042 Se1.024 0.25823479 -0.00000309 0.00000486 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.26102573 0.00002090 -0.00003044 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.26507132 0.00005204 -0.00005691 0.00000000 ATVX 1 Mu1.0045 Se1.024 0.26986003 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0.00037619 -0.00000011 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.013 0.25895250 -0.00039951 0.00048652 -0.00000019 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.013 0.10504761 0.00014822 -0.00010208 -0.00000002 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.013 0.28031338 0.00047881 -0.00062689 -0.00000030 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.013 0.28707476 0.00083084 -0.00103296 -0.00000086 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.013 0.11274634 -0.00014228 0.00009601 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.013 0.28801211 -0.00005447 0.00004241 0.00000000 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.013 0.29477349 -0.00001879 0.00003573 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.013 0.11571980 -0.00002891 0.00001978 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.013 0.29098557 -0.00010661 0.00013807 -0.00000001 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.013 0.29774695 -0.00026118 0.00027770 -0.00000007 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.013 0.13851759 0.00006761 -0.00006146 0.00000000 VJAIP 1 Mu1.0001 Se2.022 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0.00031972 -0.00000012 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.014 0.15085379 0.00039781 -0.00036242 -0.00000014 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.014 0.22544694 -0.00022321 0.00022761 -0.00000005 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.01979756 -0.00002826 0.00000223 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.014 0.19506332 -0.00118828 0.00124303 -0.00000148 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.014 0.20182470 0.00098449 -0.00105679 -0.00000104 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.014 0.27641785 -0.00032257 0.00038463 -0.00000012 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.014 0.04625200 0.00000584 -0.00000035 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.014 0.22151776 0.00083819 -0.00095896 -0.00000080 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.014 0.22827914 -0.00054852 0.00063985 -0.00000035 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.014 0.07437426 -0.00001019 -0.00000035 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.014 0.24964002 -0.00145233 0.00172943 -0.00000251 VJAIP 1 Mu1.0003 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0.00001323 0.00000000 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.014 0.17325033 -0.00003688 0.00003815 0.00000000 VJAIP 1 Mu1.0001 Se2.025 In2.009 In1.014 0.18084517 -0.00006380 0.00006812 0.00000000 VJAIP 1 Mu1.0001 Se2.026 In2.009 In1.014 0.20914924 -0.00000808 0.00000400 0.00000000 VJAIP 1 Mu1.0001 Se2.027 In2.009 In1.014 0.24539420 -0.00001728 0.00002068 0.00000000 VJAIP 1 Mu1.0001 Se2.028 In2.009 In1.014 0.29327049 0.00005635 -0.00004635 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 -0.07302903 -0.00005203 -0.00002421 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.015 0.10223673 -0.00017989 0.00011663 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.015 0.10899812 0.00003932 -0.00002625 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.015 0.18359127 -0.00022217 0.00020341 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 -0.04399017 0.00004324 0.00001152 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.015 0.13127560 0.00032362 -0.00026188 -0.00000008 VJAIP 1 Mu1.0003 Se2.015 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0.00000657 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.016 0.15399787 -0.00085315 0.00073762 -0.00000063 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 -0.07358357 0.00007068 0.00003321 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.016 0.10168220 0.00050629 -0.00031923 -0.00000016 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.016 0.10844358 -0.00049959 0.00033649 -0.00000017 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.016 0.18303673 0.00053060 -0.00051783 -0.00000027 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 -0.02261265 0.00011930 0.00001727 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.016 0.15265311 0.00025308 -0.00022943 -0.00000006 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.016 0.15941449 -0.00034251 0.00032106 -0.00000011 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.016 0.23400764 0.00096147 -0.00108297 -0.00000104 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.00384178 -0.00006477 0.00000167 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.016 0.17910755 -0.00010081 0.00007784 -0.00000001 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.016 0.18586893 0.00015415 -0.00014458 -0.00000002 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.016 0.26046208 -0.00049009 0.00057470 -0.00000028 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.03196405 0.00012901 -0.00002804 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.20722981 -0.00027828 0.00030604 -0.00000009 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.016 0.21399119 0.00015836 -0.00017441 -0.00000003 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.016 0.28858434 0.00114936 -0.00140208 -0.00000161 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.03966278 -0.00000268 0.00000099 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.21492854 -0.00000407 0.00000865 0.00000000 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.016 0.22168992 -0.00071832 0.00081515 -0.00000059 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.016 0.29628307 -0.00018514 0.00022164 -0.00000004 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.04263624 -0.00005229 0.00001363 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.21790200 -0.00008716 0.00009109 -0.00000001 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.016 0.22466338 0.00022212 -0.00024719 -0.00000005 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.016 0.29925653 -0.00048400 0.00054525 -0.00000026 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.06543403 0.00013715 -0.00005946 -0.00000001 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.24069979 0.00072778 -0.00084184 -0.00000061 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.016 0.24746118 -0.00085875 0.00100850 -0.00000087 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.08656081 -0.00001494 0.00000738 0.00000000 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.26182657 -0.00028670 0.00034598 -0.00000010 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.016 0.26858795 0.00041397 -0.00051220 -0.00000021 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.016 0.09387703 -0.00013771 0.00008404 -0.00000001 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.016 0.26914279 0.00030884 -0.00039408 -0.00000012 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.016 0.27590417 -0.00010253 0.00012998 -0.00000001 VJAIP 1 Mu1.0001 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Se2.018 In2.009 In1.017 0.19440522 -0.00105637 0.00112674 -0.00000119 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.20116660 0.00076560 -0.00079880 -0.00000061 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.27575975 0.00070941 -0.00084998 -0.00000060 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.02683819 -0.00000673 0.00000010 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.20210395 -0.00088347 0.00097172 -0.00000086 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.20886533 0.00016560 -0.00018585 -0.00000003 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.28345848 0.00022387 -0.00028569 -0.00000006 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.02981164 -0.00002429 0.00000360 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.20507741 0.00065366 -0.00067554 -0.00000044 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.21183879 -0.00036368 0.00036250 -0.00000013 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.28643194 -0.00028520 0.00031377 -0.00000009 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.05260944 0.00006902 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In2.009 In1.017 0.15391444 0.00003175 -0.00002185 0.00000000 VJAIP 1 Mu1.0001 Se2.027 In2.009 In1.017 0.19015940 -0.00001734 0.00002080 0.00000000 VJAIP 1 Mu1.0001 Se2.028 In2.009 In1.017 0.23803569 -0.00009839 0.00009206 -0.00000001 VJAIP 1 Mu1.0001 Se2.029 In2.009 In1.017 0.27403022 0.00011072 -0.00011085 -0.00000001 VJAIP 1 Mu1.0001 Se2.030 In2.009 In1.017 0.29592629 -0.00011265 0.00011425 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.27777610 -0.00006078 0.00008266 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.26495929 -0.00001968 0.00001256 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28963193 -0.00000892 0.00003182 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.23536589 -0.00002740 0.00000947 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.26003853 0.00005246 -0.00008287 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.27284295 0.00020081 -0.00023961 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.29188551 0.00012392 -0.00015239 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In1.016 0.18511763 -0.00004398 0.00005033 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.25474665 0.00030475 -0.00047285 -0.00000014 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.19792205 -0.00004850 0.00005082 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.26755108 0.00023072 -0.00026019 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.21696461 -0.00021384 0.00023601 -0.00000005 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.016 0.28659364 -0.00012731 0.00010692 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.22725150 0.00008981 -0.00009341 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.016 0.29688053 0.00007041 -0.00006077 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.25459180 0.00013204 -0.00015674 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26920053 -0.00024068 0.00031076 -0.00000007 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.28174602 0.00002775 -0.00002979 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14762039 0.00016079 -0.00013960 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Se1.033 In2.006 In1.017 0.25281537 -0.00025397 0.00038664 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.26403039 -0.00000172 -0.00002731 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26803092 -0.00044669 0.00059423 -0.00000027 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27457250 -0.00004196 0.00003808 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28927087 -0.00034262 0.00043503 -0.00000015 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.25432462 0.00093514 -0.00107976 -0.00000101 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.27899726 -0.00010463 0.00010596 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.29180169 0.00031330 -0.00042881 -0.00000013 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.24717308 0.00030860 -0.00035257 -0.00000011 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.27184572 -0.00009630 0.00012012 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28465014 -0.00038281 0.00053911 -0.00000021 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.17392321 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Mu2.0002 Se1.024 In2.007 In1.013 0.23362465 0.00046600 -0.00052660 -0.00000025 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.18866826 0.00002867 -0.00000790 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.25829729 -0.00022290 0.00025542 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20147269 0.00115057 -0.00125784 -0.00000145 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.27110172 0.00016816 -0.00021856 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22051525 -0.00042909 0.00049803 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.29014428 0.00002310 -0.00005961 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23080214 0.00047038 -0.00057683 -0.00000027 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25814244 0.00008365 -0.00010141 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27275116 -0.00034898 0.00047902 -0.00000017 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.28529666 0.00000157 -0.00002552 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.13332227 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Mu2.0001 Se1.030 In2.007 In1.014 0.24207781 0.00014534 -0.00016319 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.014 0.25462330 -0.00045865 0.00060458 -0.00000028 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.014 0.27628610 0.00026525 -0.00041735 -0.00000011 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.014 0.29071587 -0.00010185 0.00017074 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.12050546 0.00013555 -0.00009309 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.015 0.19013448 -0.00002359 0.00003070 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.14517810 -0.00012843 0.00008717 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.21480713 -0.00005562 0.00004479 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.15798252 0.00016005 -0.00016216 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.22761155 0.00001683 -0.00003430 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.17702508 -0.00027718 0.00028858 -0.00000008 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.24665411 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Mu2.0001 Se1.036 In2.007 In1.015 0.29965619 -0.00033764 0.00045571 -0.00000015 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.09091206 0.00012004 -0.00005270 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.16054109 -0.00017311 0.00018785 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.11558470 -0.00014402 0.00012426 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.18521373 0.00005467 -0.00001491 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.016 0.12838912 0.00004648 -0.00005626 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.016 0.19801815 0.00007268 -0.00008105 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.14743168 -0.00035553 0.00031410 -0.00000011 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.21706071 0.00008389 -0.00008329 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.016 0.15771858 0.00045608 -0.00043541 -0.00000020 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.016 0.22734761 -0.00034335 0.00037573 -0.00000013 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.016 0.18505888 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Mu2.0001 Se1.038 In2.007 In1.016 0.29738626 -0.00030592 0.00030854 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.07808746 0.00008239 -0.00002972 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.14771649 -0.00012537 0.00012448 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 0.10276011 -0.00008642 0.00006869 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.17238914 0.00001171 0.00001941 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 0.11556453 0.00017943 -0.00011293 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.017 0.18519356 -0.00008099 0.00011851 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.017 0.13460709 -0.00018717 0.00016315 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.017 0.20423612 -0.00001502 0.00003964 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.017 0.14489398 0.00008637 -0.00005801 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.017 0.21452301 -0.00018630 0.00021790 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.017 0.17223428 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Mu2.0002 Se1.034 In2.008 In1.016 0.29379984 -0.00061512 0.00075025 -0.00000046 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.22817134 -0.00031757 0.00039272 -0.00000012 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.016 0.29780037 0.00038167 -0.00046631 -0.00000018 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23471292 -0.00010403 0.00016067 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.24941129 -0.00002434 0.00001339 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.26203639 0.00024516 -0.00035899 -0.00000009 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.26577846 0.00024663 -0.00030536 -0.00000008 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.28659840 0.00076186 -0.00096107 -0.00000073 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.04273759 0.00006282 -0.00001314 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 0.11236662 -0.00016007 0.00010634 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.06741023 -0.00007251 0.00003680 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.017 0.13703926 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Mu2.0001 Se1.032 In2.009 In1.013 0.25217248 0.00013090 -0.00014284 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26660225 -0.00079701 0.00102030 -0.00000081 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27781727 0.00039800 -0.00046741 -0.00000019 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28181781 -0.00111112 0.00145538 -0.00000162 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28835939 -0.00039964 0.00054883 -0.00000022 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07853530 -0.00016229 0.00008009 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.14816432 -0.00031428 0.00027911 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10320794 0.00043843 -0.00028261 -0.00000012 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.17283697 0.00034777 -0.00034938 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11601236 -0.00077943 0.00055620 -0.00000043 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.18564139 -0.00021667 0.00019237 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13505492 0.00040335 -0.00032018 -0.00000013 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.20468395 0.00030669 -0.00033431 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14534181 0.00056643 -0.00049537 -0.00000028 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.21497084 0.00030461 -0.00030794 -0.00000009 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17268211 -0.00024057 0.00023118 -0.00000006 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.24231114 -0.00024819 0.00029926 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18729084 0.00084942 -0.00085838 -0.00000073 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25691987 0.00081970 -0.00100371 -0.00000082 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19983633 0.00151062 -0.00160494 -0.00000242 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26946536 0.00043609 -0.00048987 -0.00000021 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22149912 0.00020853 -0.00022752 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.29112815 -0.00001686 0.00002088 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23592890 0.00016772 -0.00017789 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24714392 0.00113595 -0.00134129 -0.00000152 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25114446 0.00140544 -0.00167287 -0.00000235 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25768603 -0.00031657 0.00045242 -0.00000014 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27238441 0.00113085 -0.00137907 -0.00000156 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28500950 -0.00080814 0.00103070 -0.00000083 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28875157 -0.00013594 0.00017419 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06571848 0.00007041 -0.00002976 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.13534751 0.00014424 -0.00012005 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09039112 -0.00022680 0.00013086 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.16002015 -0.00012792 0.00012591 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10319555 0.00083204 -0.00054291 -0.00000045 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.17282458 -0.00008082 0.00008079 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12223811 -0.00016890 0.00012291 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.19186713 -0.00012820 0.00013599 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13252500 -0.00006567 0.00005190 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.20215403 -0.00004232 0.00004129 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15986530 0.00006184 -0.00005354 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.22949433 0.00010964 -0.00013020 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17447402 -0.00044418 0.00043354 -0.00000019 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.24410305 -0.00031721 0.00039013 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18701952 -0.00073277 0.00073974 -0.00000054 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.25664855 -0.00004020 0.00005463 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20868231 0.00002855 -0.00004400 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.27831134 0.00002708 -0.00003004 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22311209 -0.00008126 0.00009229 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.29274112 -0.00012257 0.00014982 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23432711 -0.00118798 0.00137909 -0.00000164 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23832764 -0.00083405 0.00099029 -0.00000083 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24486922 -0.00041965 0.00046214 -0.00000019 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25956759 -0.00049307 0.00058809 -0.00000029 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27219269 0.00034217 -0.00044267 -0.00000015 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27593476 0.00019208 -0.00024737 -0.00000005 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29675470 -0.00049003 0.00063499 -0.00000031 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03612508 -0.00002622 0.00000590 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.10575411 0.00010568 -0.00007274 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06079773 -0.00015503 0.00006143 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.13042675 0.00005135 -0.00003176 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07360215 0.00066636 -0.00032421 -0.00000022 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.14323118 -0.00072478 0.00059241 -0.00000043 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09264471 -0.00006846 0.00003992 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.16227374 -0.00002199 0.00002565 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10293160 0.00020330 -0.00012962 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.17256063 0.00042205 -0.00039656 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13027190 -0.00001011 0.00000888 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.19990093 0.00004582 -0.00005604 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14488062 -0.00030435 0.00026089 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.21450965 0.00008457 -0.00006917 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15742612 -0.00069002 0.00061688 -0.00000043 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.22705515 0.00094080 -0.00101838 -0.00000096 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17908891 -0.00034082 0.00032752 -0.00000011 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.24871794 0.00013624 -0.00015669 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19351869 0.00005447 -0.00005215 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.26314772 -0.00011210 0.00012744 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20473371 -0.00126464 0.00137010 -0.00000173 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.27436274 0.00101787 -0.00120671 -0.00000123 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20873424 -0.00048838 0.00056659 -0.00000028 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27836327 0.00062977 -0.00077247 -0.00000049 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21527582 -0.00028446 0.00027336 -0.00000008 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.28490485 0.00008477 -0.00005481 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22997419 -0.00024531 0.00027359 -0.00000007 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.29960322 0.00037747 -0.00043564 -0.00000016 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24259929 0.00023855 -0.00029612 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24634136 0.00014056 -0.00018106 -0.00000003 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26716130 -0.00046413 0.00057094 -0.00000026 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28420168 0.00068462 -0.00086986 -0.00000060 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02330049 -0.00005947 0.00000915 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09292952 -0.00013676 0.00008166 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04797313 0.00005650 -0.00001745 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11760216 0.00024054 -0.00017653 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06077756 -0.00006508 0.00002095 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.13040658 -0.00048090 0.00035681 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07982011 0.00016824 -0.00008803 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.14944914 0.00017305 -0.00015022 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09010701 0.00054898 -0.00031316 -0.00000017 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.15973604 0.00036818 -0.00031906 -0.00000012 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11744731 -0.00009687 0.00007078 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18707634 -0.00013120 0.00013504 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13205603 0.00027136 -0.00021271 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.20168506 0.00052099 -0.00055545 -0.00000029 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14460153 0.00060103 -0.00051125 -0.00000031 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21423056 0.00068783 -0.00071969 -0.00000050 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16626432 0.00003332 -0.00004327 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23589335 0.00004434 -0.00004882 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18069410 0.00012341 -0.00012667 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.25032312 0.00009117 -0.00010638 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19190911 -0.00001118 0.00002576 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.26153814 0.00056370 -0.00064690 -0.00000036 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19590965 0.00043637 -0.00045807 -0.00000020 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26553868 0.00058312 -0.00067441 -0.00000039 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20245123 -0.00001769 0.00004221 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27208026 0.00004547 -0.00001624 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21714960 0.00035656 -0.00039244 -0.00000014 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28677863 0.00069151 -0.00084256 -0.00000058 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22977470 -0.00036023 0.00040430 -0.00000015 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29940372 -0.00027345 0.00033124 -0.00000009 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23351677 -0.00008541 0.00009528 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25433671 0.00039904 -0.00046275 -0.00000018 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27137708 0.00013659 -0.00016559 -0.00000002 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29735550 -0.00007383 0.00009010 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25462049 -0.00025967 0.00034384 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28365935 -0.00017626 0.00023645 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24469290 0.00016526 -0.00018128 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27373176 0.00008891 -0.00010160 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23476531 -0.00021460 0.00026893 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26380418 -0.00039389 0.00051031 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29442096 -0.00014171 0.00018187 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28726942 0.00026055 -0.00034393 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21401955 0.00020495 -0.00023259 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.28364858 0.00058975 -0.00069445 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24305841 0.00020952 -0.00024853 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29402932 0.00029534 -0.00039238 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20409196 0.00018881 -0.00021409 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.27372099 -0.00023401 0.00028721 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23313082 -0.00024070 0.00029053 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28410173 -0.00021031 0.00025635 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.17341861 0.00040581 -0.00039723 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.24304764 0.00042374 -0.00048006 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.20245747 -0.00012878 0.00015048 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.27208650 0.00004643 -0.00003688 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.25342838 -0.00054610 0.00066365 -0.00000036 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27988282 0.00027914 -0.00036977 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28160415 0.00006856 -0.00009140 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27445260 -0.00027214 0.00035028 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20120273 -0.00022973 0.00024956 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.27083176 0.00005763 -0.00006654 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23024160 -0.00023449 0.00028262 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29987062 0.00028669 -0.00035672 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28121251 -0.00026993 0.00035445 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19127515 0.00010825 -0.00011341 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26090418 -0.00009122 0.00011273 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.22031401 0.00026306 -0.00030532 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28994304 -0.00023446 0.00029202 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27128492 0.00014216 -0.00017011 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29773936 0.00020970 -0.00028687 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.16060179 -0.00022454 0.00020908 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.23023082 -0.00008369 0.00009994 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18964066 0.00021367 -0.00023250 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.25926969 0.00006282 -0.00007983 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.24061157 0.00051736 -0.00061379 -0.00000032 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26706601 -0.00017695 0.00022651 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29518827 0.00032920 -0.00041068 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14778498 -0.00001069 0.00001241 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.21741401 0.00006827 -0.00007824 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17682384 -0.00022875 0.00023160 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.24645287 0.00004108 -0.00004045 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22779475 -0.00036884 0.00043317 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.29742378 0.00005709 -0.00007497 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25424919 -0.00001493 0.00002110 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28237145 -0.00005016 0.00006272 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29007019 -0.00024419 0.00031203 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29304364 -0.00010123 0.00013473 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25201075 0.00004689 -0.00006585 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28104961 -0.00011798 0.00013153 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24485921 -0.00020255 0.00025073 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27389807 -0.00002681 0.00005653 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17160934 -0.00023558 0.00023342 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.24123837 0.00060367 -0.00068017 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20064820 -0.00031001 0.00034451 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.27027723 0.00084665 -0.00098931 -0.00000084 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25161911 -0.00022682 0.00028853 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27807355 0.00013667 -0.00018565 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16168175 0.00019961 -0.00019028 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23131078 -0.00033627 0.00039507 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19072061 0.00034397 -0.00035864 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.26034964 -0.00074060 0.00088469 -0.00000066 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24169152 0.00009860 -0.00011124 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26814596 0.00019256 -0.00026200 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29626822 -0.00030205 0.00039311 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13100840 -0.00012256 0.00009313 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.20063743 0.00045482 -0.00046346 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.16004726 0.00035502 -0.00033307 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.22967629 0.00009728 -0.00009444 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21101817 0.00038380 -0.00042635 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.28064720 -0.00042905 0.00051296 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23747261 -0.00021425 0.00024646 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26559487 0.00009416 -0.00010468 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27329360 0.00042131 -0.00053117 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27626706 -0.00010062 0.00011490 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29906485 0.00076653 -0.00098132 -0.00000075 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11819158 -0.00008581 0.00006771 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18782061 0.00007733 -0.00008095 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14723044 -0.00040245 0.00035289 -0.00000014 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.21685947 0.00030711 -0.00032886 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19820136 -0.00039955 0.00043782 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.26783038 0.00042415 -0.00051211 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22465579 0.00004267 -0.00004364 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29428482 0.00003607 -0.00006096 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25277806 0.00009403 -0.00011522 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26047679 -0.00022746 0.00028016 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26345025 0.00001888 -0.00001499 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28624804 -0.00058347 0.00073318 -0.00000043 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08859819 -0.00009967 0.00006128 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.15822721 0.00028945 -0.00026432 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11763705 -0.00034434 0.00025192 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.18726608 0.00071160 -0.00069015 -0.00000049 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16860796 -0.00024744 0.00024998 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.23823699 0.00036151 -0.00043236 -0.00000016 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19506240 0.00008105 -0.00008524 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.26469143 -0.00009849 0.00007693 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22318466 0.00016663 -0.00019423 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.29281369 -0.00044655 0.00053898 -0.00000024 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23088339 -0.00010615 0.00012463 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.23385685 0.00007493 -0.00008254 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25665464 -0.00044023 0.00052261 -0.00000023 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27778142 0.00016601 -0.00020837 -0.00000003 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28509764 -0.00016844 0.00020843 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23918616 -0.00008006 0.00009381 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26822502 -0.00007155 0.00008338 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23203461 0.00005471 -0.00006148 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26107348 -0.00006825 0.00008666 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15878474 0.00000516 0.00000102 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22841377 0.00054219 -0.00060337 -0.00000033 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18782360 -0.00006652 0.00007889 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25745263 0.00059094 -0.00067395 -0.00000040 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23879452 0.00004664 -0.00005368 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26524895 0.00001946 -0.00003440 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29337122 0.00002584 -0.00004457 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14885716 0.00023550 -0.00021461 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21848619 -0.00022474 0.00026770 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17789602 0.00008202 -0.00008127 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24752505 -0.00046685 0.00054788 -0.00000026 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22886693 -0.00008148 0.00009062 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29849596 0.00032085 -0.00036239 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25532137 0.00007427 -0.00010022 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28344363 -0.00044381 0.00057115 -0.00000025 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29114236 -0.00010387 0.00013513 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29411582 0.00004675 -0.00004568 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11818380 0.00023899 -0.00017783 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18781283 0.00049338 -0.00049093 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14722267 0.00012177 -0.00010159 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21685169 0.00017383 -0.00016840 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19819358 -0.00026313 0.00027456 -0.00000007 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26782260 -0.00045155 0.00050127 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22464802 0.00010811 -0.00013763 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29427704 0.00023912 -0.00031368 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25277028 -0.00039217 0.00046950 -0.00000018 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26046901 -0.00027792 0.00033815 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26344247 0.00023986 -0.00027393 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28624026 -0.00002103 0.00002875 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10536699 -0.00012618 0.00008696 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17499602 -0.00000980 0.00001062 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13440585 -0.00012554 0.00010142 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.20403488 0.00017714 -0.00018876 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18537676 0.00015180 -0.00014935 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25500579 0.00026005 -0.00030150 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21183120 -0.00002939 0.00003709 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28146023 -0.00001260 0.00000999 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23995346 0.00025135 -0.00029778 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24765220 0.00018932 -0.00022741 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25062565 -0.00017858 0.00019892 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27342345 -0.00006884 0.00008542 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29455022 -0.00036806 0.00045990 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07577359 -0.00009832 0.00005018 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14540262 0.00037668 -0.00031982 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10481245 -0.00009908 0.00006874 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17444148 0.00067865 -0.00063314 -0.00000043 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15578336 0.00009661 -0.00008047 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22541239 -0.00011578 0.00010588 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18223780 -0.00001958 0.00001358 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25186683 -0.00001340 -0.00001830 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21036007 0.00018917 -0.00021380 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27998910 -0.00065737 0.00079493 -0.00000052 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21805880 0.00013619 -0.00015375 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28768783 -0.00013743 0.00017411 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22103226 -0.00018128 0.00019622 -0.00000004 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29066129 0.00036609 -0.00041964 -0.00000015 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24383005 -0.00004545 0.00005348 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26495683 -0.00030972 0.00037618 -0.00000012 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27227305 -0.00018251 0.00023001 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06294900 0.00004712 -0.00001889 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.13257803 0.00030436 -0.00024224 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09198786 0.00002305 -0.00001118 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.16161689 0.00033577 -0.00029293 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14295877 -0.00009352 0.00008017 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.21258780 -0.00024001 0.00023199 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16941321 0.00003399 -0.00003951 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23904224 0.00006464 -0.00009301 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19753547 -0.00008680 0.00008594 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.26716450 -0.00051968 0.00062671 -0.00000033 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20523420 -0.00005659 0.00005954 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.27486323 -0.00023615 0.00028983 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20820766 0.00006408 -0.00006680 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.27783669 0.00033536 -0.00036915 -0.00000012 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23100546 0.00000918 -0.00001324 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25213223 0.00012671 -0.00015039 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25944845 0.00011415 -0.00013959 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29641155 0.00006004 -0.00007637 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25433928 0.00034442 -0.00044949 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28337814 0.00006711 -0.00013938 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.20214065 -0.00097846 0.00109171 -0.00000107 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.27176968 0.00249592 -0.00304986 -0.00000761 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.23117952 -0.00075825 0.00089618 -0.00000068 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28215043 -0.00080301 0.00121320 -0.00000097 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23700498 0.00110776 -0.00132693 -0.00000147 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26604384 0.00006726 -0.00014872 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18480635 0.00010727 -0.00011436 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25443538 -0.00094870 0.00108677 -0.00000103 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21384522 -0.00019270 0.00022090 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28347425 -0.00018133 0.00015832 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26481613 -0.00072781 0.00100864 -0.00000073 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29127057 0.00055277 -0.00077879 -0.00000043 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16747205 0.00094874 -0.00088290 -0.00000084 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.23710108 -0.00024847 0.00032693 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19651092 -0.00061677 0.00070895 -0.00000044 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26613995 0.00011043 -0.00007979 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24748183 -0.00150136 0.00177919 -0.00000267 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.27393627 0.00091086 -0.00129509 -0.00000118 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27657601 -0.00013748 0.00009560 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20165510 0.00068485 -0.00075279 -0.00000052 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27128413 0.00039546 -0.00058299 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23069397 0.00000078 -0.00004679 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28166488 -0.00029991 0.00048283 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14945648 -0.00015340 0.00015260 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21908551 0.00012600 -0.00020018 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17849534 -0.00041552 0.00044250 -0.00000018 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24812437 0.00068252 -0.00084351 -0.00000058 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22946625 -0.00054268 0.00078831 -0.00000043 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29909528 0.00018309 -0.00040843 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25592069 0.00018673 -0.00023874 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28404295 0.00017601 -0.00027476 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29174168 0.00009123 -0.00009211 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29471514 0.00031239 -0.00033209 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13212218 0.00074131 -0.00056675 -0.00000042 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20175121 -0.00031864 0.00036922 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16116104 -0.00050816 0.00052989 -0.00000027 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23079007 0.00011947 -0.00010618 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21213195 -0.00113844 0.00131864 -0.00000150 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28176098 0.00014948 -0.00012461 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23858639 0.00069470 -0.00090968 -0.00000063 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26670865 -0.00145146 0.00172189 -0.00000250 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27440738 0.00066194 -0.00079070 -0.00000052 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27738084 0.00027537 -0.00024477 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09677230 0.00020153 -0.00010311 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16640133 -0.00005028 0.00003677 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12581117 -0.00024343 0.00021254 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19544019 0.00013870 -0.00014466 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17678208 -0.00058251 0.00065333 -0.00000038 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24641110 0.00012888 -0.00018125 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20323652 0.00016236 -0.00018300 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.27286554 -0.00005501 0.00006439 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.23135878 -0.00049094 0.00053489 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23905751 0.00025585 -0.00028095 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24203097 0.00024664 -0.00023140 -0.00000006 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26482876 -0.00006054 0.00007108 0.00000000 VJAIP 2 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0.00088753 -0.00091019 -0.00000081 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15905824 0.00058482 -0.00054655 -0.00000032 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22868727 -0.00057310 0.00064907 -0.00000037 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21002915 0.00011405 -0.00015759 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27965818 -0.00092957 0.00112973 -0.00000105 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23648359 0.00018653 -0.00022475 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26460585 -0.00086521 0.00107294 -0.00000093 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27230459 0.00073756 -0.00093639 -0.00000069 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27527804 -0.00006024 0.00009196 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29807584 0.00084434 -0.00107050 -0.00000090 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11268508 0.00094039 -0.00064855 -0.00000061 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18231411 -0.00015910 0.00016694 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14172394 -0.00087718 0.00073645 -0.00000065 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21135297 -0.00006152 0.00004545 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19269485 -0.00179503 0.00185846 -0.00000334 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26232388 -0.00000856 0.00001234 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21914929 0.00061120 -0.00067023 -0.00000041 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28877832 -0.00004301 0.00007219 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24727155 -0.00184239 0.00217396 -0.00000401 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25497029 0.00184518 -0.00220300 -0.00000406 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25794375 0.00011439 -0.00006059 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28074154 -0.00140582 0.00175785 -0.00000247 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07733520 0.00053186 -0.00026224 -0.00000014 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14696423 0.00008819 -0.00006926 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10637407 -0.00025297 0.00016441 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17600310 -0.00015018 0.00013636 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15734498 -0.00093084 0.00083084 -0.00000077 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22697401 -0.00019901 0.00022168 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18379942 0.00030172 -0.00029317 -0.00000009 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25342845 0.00008531 -0.00009378 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21192168 -0.00116336 0.00127095 -0.00000148 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.28155071 -0.00001078 0.00000508 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21962041 0.00110900 -0.00124413 -0.00000138 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28924944 -0.00027625 0.00034404 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22259387 0.00036438 -0.00035780 -0.00000013 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29222290 0.00013843 -0.00016739 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24539166 -0.00043509 0.00050995 -0.00000022 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26651844 -0.00107380 0.00132244 -0.00000142 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27383466 0.00086550 -0.00107759 -0.00000093 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05789811 0.00157106 -0.00059170 -0.00000093 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.12752714 0.00011670 -0.00009048 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08693697 -0.00103396 0.00057430 -0.00000059 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.15656600 0.00018963 -0.00015717 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13790788 -0.00202395 0.00165199 -0.00000334 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.20753691 0.00026584 -0.00030743 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16436232 0.00108697 -0.00101158 -0.00000110 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.23399135 0.00000292 -0.00001023 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19248458 -0.00219049 0.00225473 -0.00000494 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.26211361 -0.00020360 0.00023339 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20018331 0.00006164 -0.00004809 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.26981234 -0.00007573 0.00008785 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20315677 0.00073962 -0.00071038 -0.00000053 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.27278580 -0.00013898 0.00017113 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22595456 -0.00210778 0.00239851 -0.00000506 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.29558359 0.00002905 -0.00002087 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24708134 -0.00000121 0.00001377 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25439756 0.00243814 -0.00295496 -0.00000720 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29136065 0.00035732 -0.00043929 -0.00000016 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29895550 0.00050352 -0.00065281 -0.00000033 VJAIM 1 Mu1.0001 Se1.024 In1.010 In1.009 0.28533739 -0.00000786 0.00001918 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.009 0.27818585 -0.00000430 -0.00002628 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.010 0.19527814 0.00010040 -0.00005917 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.011 In1.010 0.21995078 -0.00002624 0.00002346 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.011 In1.010 0.23275520 0.00004552 -0.00004381 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.011 In1.010 0.25179776 -0.00001263 0.00000295 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.011 In1.010 0.26208466 -0.00002661 0.00003760 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.011 In1.010 0.28942496 0.00004707 -0.00001938 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.009 0.20493598 0.00001568 -0.00001805 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.009 0.22960862 -0.00001131 0.00001506 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.009 0.24241304 0.00017899 -0.00019902 -0.00000004 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.009 0.26145560 0.00000270 -0.00000231 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.012 In1.009 0.27174250 -0.00006718 0.00008402 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.012 In1.009 0.29908280 0.00000798 -0.00001240 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.010 0.12202827 0.00000985 -0.00000801 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.012 In1.010 0.29729403 0.00031842 -0.00041377 -0.00000013 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.010 0.14670091 -0.00003938 0.00003329 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.010 0.15950533 0.00000534 -0.00000030 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.010 0.17854789 -0.00001228 0.00001017 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.012 In1.010 0.18883479 -0.00002809 0.00003074 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.012 In1.010 0.21617509 -0.00000148 0.00000072 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.012 In1.010 0.23078381 -0.00002023 0.00002452 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.012 In1.010 0.24332930 0.00005279 -0.00005550 0.00000000 VJAIM 1 Mu1.0001 Se1.032 In1.012 In1.010 0.26499209 0.00010410 -0.00011693 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.012 In1.010 0.27942187 -0.00002644 0.00002976 0.00000000 VJAIM 1 Mu1.0001 Se1.034 In1.012 In1.010 0.29063689 0.00002893 -0.00004485 0.00000000 VJAIM 1 Mu1.0001 Se1.035 In1.012 In1.010 0.29463743 0.00006573 -0.00007055 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.011 0.11487672 -0.00003375 0.00003230 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.012 In1.011 0.29014249 0.00014230 -0.00017015 -0.00000002 VJAIM 1 Mu1.0003 Se1.024 In1.012 In1.011 0.29690387 0.00012352 -0.00016547 -0.00000002 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.011 0.13954936 0.00012681 -0.00010132 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.011 0.15235379 -0.00012484 0.00009299 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.011 0.17139635 0.00004897 -0.00003993 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.012 In1.011 0.18168324 0.00003406 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0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.013 In1.010 0.23340172 0.00004459 -0.00003905 0.00000000 VJAIM 1 Mu1.0001 Se1.032 In1.013 In1.010 0.25506451 0.00020859 -0.00023564 -0.00000005 VJAIM 1 Mu1.0001 Se1.033 In1.013 In1.010 0.26949429 0.00010583 -0.00014338 -0.00000002 VJAIM 1 Mu1.0001 Se1.034 In1.013 In1.010 0.28070930 -0.00002172 -0.00002427 0.00000000 VJAIM 1 Mu1.0001 Se1.035 In1.013 In1.010 0.28470984 0.00002733 0.00008981 0.00000000 VJAIM 1 Mu1.0001 Se1.036 In1.013 In1.010 0.29125142 -0.00010149 0.00015760 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.10494914 -0.00001187 0.00000488 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.011 0.28021490 0.00010268 -0.00012509 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.011 0.28697628 0.00007028 -0.00009269 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.011 0.12962178 0.00003995 -0.00002721 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.011 0.14242620 -0.00030375 0.00021464 -0.00000007 VJAIM 1 Mu1.0001 Se1.027 In1.013 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Mu2.0001 Se2.018 In1.016 In1.014 0.26559487 -0.00060422 0.00072459 -0.00000044 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27329360 -0.00033110 0.00041110 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27626706 0.00001396 -0.00001668 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29906485 0.00039026 -0.00048853 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11819158 -0.00008903 0.00006258 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18782061 -0.00001931 0.00001728 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14723044 -0.00020611 0.00017493 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.21685947 -0.00033697 0.00035848 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19820136 0.00008861 -0.00008740 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.26783038 -0.00058635 0.00068531 -0.00000040 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22465579 0.00009554 -0.00010366 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29428482 -0.00001113 -0.00000340 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25277806 0.00021885 -0.00025827 -0.00000006 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26047679 0.00011434 -0.00013751 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26345025 0.00022010 -0.00026506 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28624804 -0.00020071 0.00025106 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23918616 -0.00002911 0.00003445 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26822502 -0.00008095 0.00008454 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23203461 -0.00010219 0.00011633 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26107348 -0.00005947 0.00008631 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15878474 -0.00017397 0.00015363 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22841377 -0.00023966 0.00025837 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18782360 -0.00021509 0.00022500 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25745263 0.00011127 -0.00013947 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23879452 0.00003486 -0.00004103 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26524895 0.00003002 -0.00004313 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29337122 0.00029961 -0.00037291 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14885716 0.00022130 -0.00019559 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21848619 0.00003967 -0.00002995 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17789602 0.00021220 -0.00020124 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24752505 0.00000514 -0.00000936 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22886693 -0.00014719 0.00016255 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29849596 0.00026769 -0.00034699 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25532137 0.00015232 -0.00018908 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28344363 -0.00039342 0.00050847 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29114236 -0.00027393 0.00035830 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29411582 0.00023281 -0.00029253 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11818380 0.00015017 -0.00010937 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18781283 -0.00034454 0.00034225 -0.00000012 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14722267 0.00031930 -0.00027696 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21685169 0.00031667 -0.00034162 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19819358 -0.00014190 0.00015298 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26782260 0.00039864 -0.00047296 -0.00000019 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22464802 -0.00000228 0.00000039 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29427704 -0.00031938 0.00040143 -0.00000013 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25277028 -0.00037046 0.00045644 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26046901 -0.00014183 0.00017948 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26344247 0.00028208 -0.00034696 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28624026 0.00029630 -0.00037145 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10536699 -0.00017935 0.00011558 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17499602 -0.00001045 0.00000782 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13440585 -0.00029917 0.00023950 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.20403488 -0.00026231 0.00027024 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18537676 0.00012665 -0.00013085 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25500579 -0.00050070 0.00057319 -0.00000029 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21183120 -0.00003629 0.00003935 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28146023 0.00002880 -0.00004785 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23995346 0.00037438 -0.00044151 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24765220 0.00015149 -0.00018392 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25062565 -0.00031828 0.00037910 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27342345 -0.00028877 0.00034971 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29455022 -0.00047104 0.00060340 -0.00000028 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07577359 -0.00019006 0.00009003 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14540262 0.00019428 -0.00015835 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10481245 -0.00030745 0.00019731 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17444148 -0.00010277 0.00008635 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15578336 0.00011383 -0.00009977 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22541239 -0.00067841 0.00073978 -0.00000050 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18223780 -0.00001609 0.00001714 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25186683 0.00024827 -0.00028692 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21036007 0.00037940 -0.00040968 -0.00000016 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27998910 -0.00043852 0.00052953 -0.00000023 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21805880 0.00015837 -0.00017769 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28768783 -0.00051280 0.00061220 -0.00000031 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22103226 -0.00023786 0.00026752 -0.00000006 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29066129 0.00061693 -0.00074836 -0.00000046 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24383005 -0.00028402 0.00032539 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26495683 -0.00040062 0.00049049 -0.00000020 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27227305 -0.00039646 0.00047713 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25433928 -0.00082264 0.00097900 -0.00000081 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28337814 -0.00046959 0.00061273 -0.00000029 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23700498 -0.00064240 0.00075600 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26604384 -0.00035916 0.00046401 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18480635 0.00096440 -0.00094755 -0.00000091 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25443538 -0.00096842 0.00108385 -0.00000105 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21384522 0.00025430 -0.00023964 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28347425 -0.00032520 0.00039301 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26481613 0.00038249 -0.00051748 -0.00000020 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29127057 0.00049788 -0.00066977 -0.00000033 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27657601 -0.00000513 0.00004873 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20165510 -0.00054585 0.00059440 -0.00000032 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27128413 0.00074977 -0.00088344 -0.00000066 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23069397 -0.00041968 0.00050564 -0.00000021 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28166488 -0.00007739 0.00001522 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14945648 0.00064491 -0.00056003 -0.00000036 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21908551 -0.00076082 0.00080149 -0.00000061 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17849534 -0.00014639 0.00016758 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24812437 0.00027513 -0.00031377 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22946625 0.00020952 -0.00027775 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29909528 -0.00010813 0.00012882 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25592069 0.00012006 -0.00015942 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28404295 -0.00077811 0.00099636 -0.00000078 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29174168 -0.00026567 0.00033934 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29471514 -0.00025689 0.00031056 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13212218 -0.00009985 0.00007005 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20175121 0.00008914 -0.00008404 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16116104 -0.00012615 0.00009146 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23079007 0.00019522 -0.00023837 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21213195 -0.00020404 0.00022809 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28176098 0.00010883 -0.00013982 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23858639 -0.00024533 0.00027709 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26670865 0.00003383 -0.00005579 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27440738 0.00021706 -0.00027624 -0.00000006 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27738084 0.00059050 -0.00072434 -0.00000043 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25713891 0.00082332 -0.00101789 -0.00000084 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28617777 -0.00064698 0.00081740 -0.00000053 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18221801 -0.00030468 0.00033839 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25184704 -0.00041931 0.00043300 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21125687 -0.00000132 -0.00001196 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28088590 0.00014964 -0.00014926 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26222778 -0.00032129 0.00036411 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28868222 0.00011289 -0.00011947 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.13001938 -0.00107374 0.00083463 -0.00000090 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19964841 0.00145099 -0.00148770 -0.00000216 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15905824 -0.00073200 0.00065654 -0.00000048 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22868727 -0.00075338 0.00083303 -0.00000063 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21002915 0.00027610 -0.00030359 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27965818 -0.00151863 0.00185605 -0.00000282 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23648359 -0.00056663 0.00066140 -0.00000037 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26460585 0.00141809 -0.00174395 -0.00000247 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27230459 0.00088387 -0.00111986 -0.00000099 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27527804 -0.00025939 0.00032414 -0.00000008 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29807584 -0.00056848 0.00069635 -0.00000040 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11268508 0.00063769 -0.00042371 -0.00000027 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18231411 -0.00004931 0.00006060 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14172394 0.00004482 -0.00005262 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21135297 0.00003925 -0.00004870 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19269485 0.00009248 -0.00010465 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26232388 0.00017648 -0.00022670 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21914929 0.00043515 -0.00046718 -0.00000020 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28877832 -0.00006623 0.00009249 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24727155 -0.00044106 0.00050366 -0.00000022 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25497029 -0.00035071 0.00042630 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25794375 0.00049728 -0.00059465 -0.00000030 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28074154 -0.00005423 0.00003533 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07733520 0.00017963 -0.00007803 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14696423 0.00023943 -0.00019696 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10637407 -0.00024256 0.00015346 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17600310 -0.00011941 0.00011133 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15734498 0.00021579 -0.00021017 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22697401 -0.00024458 0.00027065 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18379942 0.00018066 -0.00016319 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25342845 0.00014938 -0.00017848 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21192168 0.00022822 -0.00027998 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.28155071 -0.00027893 0.00033421 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21962041 -0.00014716 0.00015432 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28924944 -0.00035909 0.00043597 -0.00000016 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22259387 -0.00037037 0.00043208 -0.00000016 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29222290 0.00021899 -0.00026809 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24539166 -0.00034521 0.00038511 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26651844 0.00075395 -0.00091278 -0.00000069 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27383466 0.00018769 -0.00019521 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9903 1.9900 1.9891 1.9890 1.9875 1.9873 1 FE1 1s 0.0230 0.4148 0.0046 0.0211 0.0063 0.0899 0.0086 0.0342 -0.0085 0.0587 2 FE1 1s 0.0404 0.7282 0.0075 0.0359 0.0113 0.1678 0.0149 0.0616 -0.0153 0.1088 3 FE1 1s 0.0250 0.4879 0.0077 0.0434 0.0111 0.1375 0.0177 0.0620 -0.0168 0.1039 4 FE1 1s 0.0124 0.0265 -0.0175 0.0382 -0.0269 -0.0255 -0.0341 -0.0407 0.0082 0.0889 5 FE1 1s -0.0001 0.0068 0.1295 -0.0973 0.0856 -0.1295 0.0858 0.0725 -0.0361 -0.2261 6 FE1 1s 0.0069 -0.0084 0.0023 0.0138 0.0260 0.0303 0.0010 -0.0224 -0.0353 0.0593 7 FE1 2px 0.0000 0.0000 -0.0006 0.0014 0.0649 -0.0051 0.0271 -0.0150 0.0482 -0.0182 8 FE1 2px -0.0004 0.0001 -0.0040 0.0094 0.4258 -0.0333 0.1790 -0.0990 0.3208 -0.1210 9 FE1 2px -0.0008 -0.0003 -0.0059 0.0070 0.2212 -0.0169 0.0882 -0.0486 0.1894 -0.0632 10 FE1 2px 0.0107 -0.0005 0.0503 -0.0005 0.0257 -0.0021 0.0002 -0.0037 0.0090 0.0082 11 FE1 2px -0.0111 0.0049 -0.0506 -0.0148 0.1231 -0.0107 0.0727 -0.0343 -0.1480 -0.0124 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0973 -0.0019 -0.0100 0.0005 0.0058 -0.0047 0.0428 13 FE1 2pz -0.0042 0.0060 0.0008 -0.6422 -0.0130 -0.0661 0.0036 0.0388 -0.0317 0.2862 14 FE1 2pz -0.0024 -0.0026 0.0011 -0.3411 -0.0060 -0.0128 0.0023 0.0277 -0.0224 0.1895 15 FE1 2pz -0.0119 0.0321 0.0053 -0.1008 0.0028 -0.1189 0.0255 0.0103 0.0309 -0.2545 16 FE1 2pz -0.0056 0.0323 -0.0252 -0.0501 -0.0584 -0.0853 -0.0286 -0.0189 0.0763 -0.1521 17 FE1 3d0 0.0117 -0.0056 0.0164 -0.0013 0.0033 -0.0485 0.0187 0.0301 0.0062 -0.0078 18 FE1 3d0 0.0062 0.0015 0.0071 0.0009 0.0039 -0.0155 0.0073 0.0097 -0.0021 0.0063 19 FE1 3d0 0.0147 -0.0126 -0.0310 0.0340 -0.0547 0.0675 -0.0677 -0.0584 0.0371 0.1306 20 FE1 3d1+ -0.0010 0.0005 -0.0014 -0.0016 0.0114 0.0032 0.0175 -0.0115 -0.0335 -0.0036 21 FE1 3d1+ -0.0013 0.0004 -0.0043 -0.0023 0.0264 0.0002 0.0225 -0.0126 -0.0431 -0.0028 22 FE1 3d1+ -0.0179 -0.0008 -0.0878 -0.0028 0.1469 0.0054 0.0826 -0.0253 -0.1814 0.0183 23 FE1 3d2+ 0.0019 -0.0002 0.0070 0.0006 -0.0128 -0.0011 -0.0113 0.0053 0.0285 0.0018 24 FE1 3d2+ 0.0020 -0.0002 0.0098 0.0007 -0.0227 -0.0006 -0.0149 0.0069 0.0352 -0.0003 25 FE1 3d2+ -0.0170 -0.0028 -0.0904 0.0104 -0.0140 0.0143 -0.0060 0.0147 0.0058 0.0142 26 FE1 4f0 -0.0001 -0.0002 0.0000 -0.0023 0.0001 -0.0003 0.0000 -0.0002 -0.0010 0.0013 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0016 0.0009 -0.0017 0.0008 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0001 -0.0002 0.0001 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0002 0.0000 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4151 -0.0268 -0.0778 -0.0165 0.0027 0.0272 0.0266 0.0656 0.0065 -0.0434 31 FE2 1s 0.7395 -0.0477 -0.1363 -0.0326 0.0051 0.0523 0.0510 0.1243 0.0141 -0.0884 32 FE2 1s 0.4694 -0.0327 -0.0875 -0.0179 0.0036 0.0388 0.0454 0.1080 0.0083 -0.0525 33 FE2 1s 0.0324 0.0090 -0.0001 0.0128 0.0105 -0.1036 -0.0115 -0.0549 -0.0195 -0.0032 34 FE2 1s -0.0099 -0.0086 -0.1277 0.0752 -0.0970 0.1252 -0.0905 -0.0751 0.0564 0.1783 35 FE2 1s -0.0024 0.0116 -0.0058 -0.0223 -0.0189 -0.0354 -0.0058 0.0014 0.0278 -0.0665 36 FE2 2px 0.0012 -0.0001 0.0099 0.0003 0.0199 -0.0049 -0.0703 0.0298 -0.0515 -0.0306 37 FE2 2px 0.0072 -0.0007 0.0633 0.0017 0.1311 -0.0323 -0.4657 0.1974 -0.3431 -0.2038 38 FE2 2px -0.0009 0.0000 0.0113 0.0010 0.0666 -0.0165 -0.2438 0.1049 -0.1698 -0.1034 39 FE2 2px 0.0010 -0.0001 0.0152 -0.0017 0.0487 -0.0059 -0.0112 0.0052 -0.0302 0.0086 40 FE2 2px 0.0478 -0.0042 0.2319 0.0008 -0.0117 -0.0045 -0.0243 -0.0077 0.0500 0.0153 41 FE2 2pz -0.0002 0.0006 0.0032 0.0091 -0.0023 -0.0459 0.0344 0.0708 -0.0054 0.0167 42 FE2 2pz -0.0012 0.0036 0.0213 0.0594 -0.0149 -0.3029 0.2277 0.4686 -0.0360 0.1111 43 FE2 2pz 0.0025 0.0014 0.0090 0.0350 -0.0072 -0.1560 0.1094 0.2246 -0.0220 0.0726 44 FE2 2pz -0.0288 0.0180 0.0079 -0.0202 0.0002 -0.1104 0.0707 0.1178 0.0203 -0.1686 45 FE2 2pz -0.0205 0.0073 -0.0126 -0.0035 -0.0214 -0.0173 0.0226 0.0657 0.0290 -0.0568 46 FE2 3d0 0.0024 0.0021 0.0014 0.0062 0.0003 -0.0019 -0.0015 -0.0042 -0.0011 0.0078 47 FE2 3d0 0.0020 0.0029 -0.0018 0.0027 -0.0016 -0.0088 -0.0029 -0.0072 0.0023 -0.0096 48 FE2 3d0 -0.0124 0.0198 0.0506 -0.0481 0.0215 -0.0795 0.0415 0.0314 0.0042 -0.1486 49 FE2 3d1+ -0.0259 0.0026 -0.1234 -0.0004 0.0067 -0.0004 -0.0171 0.0155 -0.0073 -0.0075 50 FE2 3d1+ -0.0238 0.0024 -0.1143 -0.0008 0.0054 0.0002 -0.0092 0.0106 -0.0078 -0.0067 51 FE2 3d1+ -0.0457 0.0033 -0.2187 -0.0019 0.0491 0.0031 0.0416 0.0050 -0.0888 -0.0113 52 FE2 3d2+ -0.0174 0.0016 -0.0837 -0.0004 0.0012 0.0003 -0.0098 0.0101 -0.0105 -0.0060 53 FE2 3d2+ -0.0161 0.0015 -0.0761 -0.0004 0.0036 0.0005 -0.0027 0.0072 -0.0116 -0.0051 54 FE2 3d2+ -0.0081 0.0025 -0.0489 0.0009 -0.0710 -0.0007 -0.0485 0.0091 0.0751 -0.0108 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0000 0.0006 -0.0002 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0004 -0.0003 0.0001 0.0003 0.0006 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0005 0.0002 -0.0009 -0.0005 0.0004 0.0004 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0006 0.0000 0.0001 0.0000 0.0001 59 H1 1s 0.0046 -0.0001 0.0136 0.0052 0.0224 -0.0419 -0.0460 -0.0085 0.0462 0.0517 60 H1 1s 0.0174 -0.0002 0.0782 -0.0142 0.0456 -0.0084 0.0129 -0.0320 -0.0333 0.0012 61 H23 1s -0.0044 0.0014 -0.0170 0.0087 -0.0315 -0.0731 0.0153 -0.0720 -0.0591 0.0121 62 H23 1s -0.0131 0.0042 -0.0770 -0.0221 -0.0485 -0.0145 -0.0358 -0.0218 0.0410 -0.0407 63 O1 1s 0.0002 -0.0175 0.0795 -0.0617 -0.1394 0.2049 0.2059 -0.0081 -0.1409 -0.1825 64 O1 1s 0.0092 0.0189 -0.0434 0.0694 0.2063 -0.2435 -0.2288 0.0014 0.1320 0.2211 65 O1 2px 0.0089 -0.0089 0.0680 -0.0192 -0.0151 0.0105 -0.0002 -0.0220 0.0292 0.0249 66 O1 2px -0.0003 -0.0080 0.0298 -0.0114 -0.0388 0.0194 0.0044 -0.0053 0.0334 0.0168 67 O1 2px -0.0166 0.0010 -0.0797 0.0139 -0.0621 -0.0051 -0.0282 0.0267 0.0626 0.0115 68 O1 2pz 0.0224 0.0075 0.1238 0.0109 0.0223 -0.0066 0.0395 -0.0373 0.0434 0.0153 69 O1 2pz 0.0138 0.0065 0.0761 0.0069 0.0301 -0.0075 0.0417 -0.0337 0.0183 0.0082 70 O1 2pz 0.0475 -0.0246 0.1119 0.0688 -0.1051 0.1026 -0.1109 -0.0594 0.1172 0.2027 71 O1 3d0 -0.0002 0.0001 -0.0009 -0.0008 -0.0004 0.0019 0.0016 0.0001 -0.0027 -0.0028 72 O1 3d1+ 0.0012 -0.0006 0.0026 0.0002 -0.0016 0.0000 -0.0027 0.0012 0.0009 0.0028 73 O1 3d2+ 0.0007 0.0005 0.0002 0.0026 0.0053 -0.0080 -0.0073 0.0000 0.0058 0.0073 74 O23 1s -0.0404 -0.0309 -0.0468 -0.1194 0.1804 0.3460 -0.1202 0.2506 0.2009 -0.0886 75 O23 1s 0.0381 0.0363 0.0045 0.1387 -0.2588 -0.4070 0.1265 -0.2851 -0.1986 0.0940 76 O23 2px 0.0136 0.0068 0.0257 0.0192 0.0332 -0.0100 -0.0123 0.0282 0.0091 0.0086 77 O23 2px 0.0078 0.0070 -0.0070 0.0136 0.0078 -0.0152 -0.0150 0.0142 0.0140 -0.0029 78 O23 2px -0.0392 0.0017 -0.2114 0.0017 -0.1372 0.0169 -0.0759 0.0442 0.1347 -0.0295 79 O23 2py 0.0272 0.0111 0.0530 0.0343 -0.0365 -0.0115 0.0362 0.0217 0.0263 0.0115 80 O23 2py 0.0219 0.0129 0.0222 0.0187 -0.0461 -0.0290 0.0257 0.0002 0.0239 -0.0135 81 O23 2py 0.0040 -0.0014 0.0243 -0.0176 0.0365 0.0126 0.0197 -0.0058 -0.0262 -0.0203 82 O23 2pz -0.0397 0.0231 -0.0891 0.0213 -0.0251 -0.0130 -0.0534 -0.0110 -0.0345 -0.0332 83 O23 2pz -0.0267 0.0177 -0.0465 0.0166 -0.0353 -0.0137 -0.0557 -0.0042 -0.0056 -0.0313 84 O23 2pz -0.0032 -0.0479 -0.2510 0.1389 0.0521 0.2328 -0.0496 -0.1486 -0.1680 0.4212 85 O23 3d2- 0.0008 0.0009 -0.0009 0.0045 -0.0050 -0.0118 0.0036 -0.0080 -0.0076 0.0027 86 O23 3d1- -0.0005 0.0010 0.0035 -0.0002 -0.0020 -0.0002 -0.0030 0.0009 0.0026 -0.0047 87 O23 3d0 0.0005 0.0001 0.0006 -0.0014 0.0007 0.0037 -0.0007 0.0026 0.0034 -0.0006 88 O23 3d1+ -0.0006 0.0005 0.0006 0.0002 0.0002 0.0000 0.0001 -0.0001 0.0002 -0.0021 89 O23 3d2+ -0.0004 -0.0006 0.0007 -0.0025 0.0048 0.0067 -0.0026 0.0048 0.0039 -0.0015 90 N12 1s 0.0007 0.0168 -0.0034 -0.0379 0.0405 -0.0493 0.0188 -0.0321 -0.0362 -0.0757 91 N12 2px -0.0013 -0.0364 0.0067 0.0889 -0.0980 0.1172 -0.0463 0.0748 0.0897 0.1823 92 N12 2px 0.0057 -0.0360 0.0282 0.0906 -0.1872 0.1166 -0.0954 0.0793 0.1825 0.1742 93 N12 2py -0.0028 -0.0632 0.0095 0.1547 -0.1762 0.2037 -0.0835 0.1315 0.1599 0.3155 94 N12 2py -0.0029 -0.0601 -0.0194 0.1474 -0.1740 0.1966 -0.0915 0.1092 0.1565 0.3085 95 N12 2pz -0.0020 -0.0512 0.0080 0.1244 -0.1441 0.1641 -0.0678 0.1074 0.1313 0.2544 96 N12 2pz -0.0006 -0.0649 0.0286 0.1598 -0.1523 0.2025 -0.0686 0.1318 0.1365 0.3215 97 N3 1s 0.0012 0.0079 0.0018 -0.0145 -0.0498 -0.0228 -0.0282 0.0014 0.0599 -0.0421 98 N3 2px 0.0027 0.0197 0.0039 -0.0396 -0.1324 -0.0623 -0.0746 0.0042 0.1611 -0.1160 99 N3 2px -0.0002 0.0122 0.0057 -0.0240 -0.1513 -0.0447 -0.0781 0.0287 0.1810 -0.0952 100 N3 2pz -0.0050 -0.0372 -0.0073 0.0732 0.2663 0.1165 0.1498 -0.0114 -0.3232 0.2213 101 N3 2pz -0.0108 -0.0477 -0.0256 0.0944 0.3296 0.1454 0.1879 -0.0081 -0.4014 0.2737 102 N45 1s 0.0268 -0.0019 0.0641 0.0006 0.0043 0.0073 -0.0281 -0.0544 0.0004 0.0326 103 N45 2px -0.0621 0.0050 -0.1595 -0.0021 -0.0111 -0.0196 0.0658 0.1312 -0.0016 -0.0839 104 N45 2px -0.0853 0.0089 -0.2779 -0.0076 0.0030 -0.0219 0.0872 0.1157 -0.0410 -0.0963 105 N45 2py -0.1092 0.0088 -0.2856 -0.0037 -0.0202 -0.0337 0.1160 0.2265 -0.0026 -0.1458 106 N45 2py -0.0944 0.0120 -0.2420 -0.0120 -0.0298 -0.0423 0.0858 0.1848 0.0156 -0.1449 107 N45 2pz 0.0893 -0.0073 0.2356 0.0029 0.0168 0.0264 -0.0935 -0.1820 0.0026 0.1178 108 N45 2pz 0.1022 -0.0063 0.2745 -0.0002 0.0111 0.0380 -0.1142 -0.2230 0.0129 0.1321 109 N6 1s -0.0088 0.0012 -0.0761 -0.0001 -0.0036 0.0056 -0.0085 -0.0221 -0.0094 0.0077 110 N6 2px -0.0483 0.0058 -0.3792 0.0003 -0.0200 0.0288 -0.0425 -0.1035 -0.0469 0.0380 111 N6 2px -0.0606 0.0046 -0.4281 0.0057 -0.0309 0.0356 -0.0347 -0.0821 -0.0449 0.0375 112 N6 2pz -0.0350 0.0042 -0.2708 0.0001 -0.0149 0.0198 -0.0286 -0.0711 -0.0328 0.0254 113 N6 2pz -0.0389 0.0052 -0.3002 -0.0016 -0.0023 0.0251 -0.0265 -0.0878 -0.0523 0.0298 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9807 1.9748 1.9725 1.9722 1.9705 1.9680 1.0236 1.0153 1 FE1 1s -0.0268 0.0061 0.0056 -0.0012 -0.0507 0.0036 -0.0010 -0.0245 0.0017 -0.0005 2 FE1 1s -0.0502 0.0053 0.0102 -0.0020 -0.1037 0.0066 -0.0022 -0.0474 0.0038 -0.0014 3 FE1 1s -0.0458 0.0344 0.0018 -0.0038 -0.0758 0.0092 -0.0009 -0.0564 0.0039 -0.0006 4 FE1 1s -0.0544 -0.0330 0.0603 0.0094 0.0941 -0.0395 0.0015 0.1736 -0.0145 -0.0069 5 FE1 1s 0.1722 0.0798 -0.0139 -0.0799 -0.1839 0.1102 0.0193 -0.3725 0.0133 0.0496 6 FE1 1s -0.0084 -0.0435 0.0008 0.0006 0.0003 0.0066 0.0012 0.0180 -0.0034 0.0063 7 FE1 2px -0.0660 0.0001 -0.0002 0.0008 -0.0004 0.0081 0.0146 0.0011 -0.0006 0.0003 8 FE1 2px -0.4387 0.0008 -0.0009 0.0056 -0.0025 0.0557 0.1002 0.0077 -0.0044 0.0022 9 FE1 2px -0.2421 0.0009 -0.0010 0.0024 -0.0016 0.0185 0.0474 0.0021 0.0026 -0.0045 10 FE1 2px 0.0171 -0.0008 -0.0077 0.0314 0.0049 -0.0311 -0.0648 -0.0035 0.0254 0.0141 11 FE1 2px 0.0822 -0.0013 -0.0051 0.0292 -0.0010 0.0116 -0.0042 0.0035 -0.0205 0.0152 12 FE1 2pz -0.0198 0.0133 0.0002 0.0001 0.0162 -0.0005 0.0004 0.0031 0.0004 -0.0002 13 FE1 2pz -0.1326 0.0899 0.0015 0.0007 0.1115 -0.0033 0.0027 0.0219 0.0028 -0.0014 14 FE1 2pz -0.0864 0.0526 0.0018 0.0007 0.0598 -0.0028 0.0009 0.0221 0.0002 0.0002 15 FE1 2pz 0.1152 0.0465 -0.0201 -0.0051 -0.0453 0.0276 0.0009 -0.1566 0.0037 0.0014 16 FE1 2pz 0.0273 -0.0078 0.0001 0.0135 0.0228 -0.0224 -0.0059 0.0231 0.0028 -0.0174 17 FE1 3d0 0.0118 -0.0312 0.8052 0.0051 -0.0315 -0.0086 0.0112 0.1834 0.0293 -0.0073 18 FE1 3d0 0.0026 -0.0222 0.3181 0.0020 -0.0118 -0.0035 0.0053 0.0796 0.0061 0.0007 19 FE1 3d0 -0.0967 -0.1282 0.0487 0.0188 0.0167 -0.0388 -0.0079 0.1443 0.0038 -0.0167 20 FE1 3d1+ 0.0074 0.0023 -0.0613 0.0143 0.0018 0.0279 0.0516 -0.0129 0.6024 -0.1523 21 FE1 3d1+ 0.0160 0.0003 -0.0259 0.0057 0.0006 0.0252 0.0273 -0.0035 0.1932 -0.0466 22 FE1 3d1+ 0.0819 0.0127 0.0054 0.0015 -0.0026 0.0151 0.0375 -0.0059 -0.0637 0.0261 23 FE1 3d2+ -0.0050 -0.0008 0.0064 0.0241 0.0011 0.0038 -0.0489 -0.0021 0.1407 0.6082 24 FE1 3d2+ -0.0111 -0.0008 0.0041 0.0189 0.0002 0.0054 -0.0292 -0.0006 0.0487 0.1848 25 FE1 3d2+ -0.0283 0.0097 0.0003 0.0160 0.0012 -0.0460 -0.0181 -0.0129 0.0040 -0.0421 26 FE1 4f0 0.0001 0.0007 -0.0010 0.0001 0.0006 -0.0001 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ 0.0027 0.0000 0.0000 -0.0012 0.0000 -0.0001 -0.0013 0.0000 -0.0001 -0.0003 28 FE1 4f2+ -0.0005 -0.0001 0.0000 -0.0009 -0.0001 -0.0009 0.0020 0.0000 -0.0002 0.0004 29 FE1 4f3+ -0.0002 0.0004 -0.0002 0.0001 0.0008 -0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s 0.0140 0.0693 -0.0211 -0.0013 -0.0328 -0.0014 -0.0023 0.0575 -0.0006 -0.0008 31 FE2 1s 0.0296 0.1336 -0.0450 -0.0015 -0.0699 -0.0037 -0.0051 0.1216 -0.0010 -0.0018 32 FE2 1s 0.0163 0.1273 -0.0243 0.0014 -0.0442 -0.0041 -0.0042 0.0961 -0.0026 -0.0011 33 FE2 1s 0.0172 -0.0241 0.0578 -0.0300 0.0673 0.0403 0.0174 -0.3534 0.0140 0.0079 34 FE2 1s -0.1586 -0.0818 -0.0171 0.0887 0.1377 -0.1126 -0.0265 0.4283 -0.0100 -0.0511 35 FE2 1s 0.0163 0.0083 -0.0021 -0.0015 0.0026 -0.0076 0.0000 -0.0224 0.0010 -0.0051 36 FE2 2px -0.0464 0.0015 0.0010 0.0275 0.0001 -0.0107 -0.0017 -0.0019 0.0006 0.0009 37 FE2 2px -0.3095 0.0102 0.0066 0.1900 0.0008 -0.0743 -0.0115 -0.0135 0.0045 0.0068 38 FE2 2px -0.1576 0.0055 0.0033 0.0824 0.0003 -0.0366 -0.0028 -0.0043 -0.0036 -0.0069 39 FE2 2px 0.0339 0.0017 0.0005 -0.1374 -0.0033 0.0663 0.0448 0.0063 -0.0248 0.0055 40 FE2 2px 0.0098 -0.0094 -0.0029 -0.0729 0.0008 0.0672 -0.0155 0.0031 0.0240 0.0377 41 FE2 2pz -0.0091 -0.0600 -0.0139 0.0008 -0.0129 -0.0012 -0.0009 0.0128 0.0001 0.0000 42 FE2 2pz -0.0609 -0.4037 -0.0950 0.0055 -0.0891 -0.0084 -0.0065 0.0892 0.0006 -0.0003 43 FE2 2pz -0.0369 -0.2280 -0.0409 0.0026 -0.0344 -0.0046 -0.0026 0.0463 -0.0013 0.0009 44 FE2 2pz 0.0750 0.2610 0.0281 -0.0061 0.0326 0.0314 0.0065 -0.1956 0.0068 -0.0035 45 FE2 2pz 0.0064 0.1309 -0.0027 0.0056 0.0215 -0.0240 -0.0010 0.0264 -0.0022 -0.0100 46 FE2 3d0 -0.0022 -0.0033 0.0270 0.0032 0.0410 -0.0065 -0.0003 0.0583 0.1918 -0.0984 47 FE2 3d0 0.0035 -0.0044 0.0105 0.0018 0.0238 -0.0035 0.0008 0.0191 0.0517 -0.0267 48 FE2 3d0 0.0888 0.0849 0.0078 0.0002 -0.0132 0.0542 -0.0025 -0.0382 0.0061 0.0191 49 FE2 3d1+ -0.0060 0.0027 -0.0001 -0.0791 -0.0005 0.0099 -0.0031 0.0116 0.5387 0.3360 50 FE2 3d1+ -0.0046 0.0014 0.0013 -0.0332 -0.0008 -0.0095 0.0021 0.0055 0.1217 0.0641 51 FE2 3d1+ 0.0148 0.0185 0.0063 0.0195 -0.0036 -0.0472 0.0255 -0.0144 -0.0594 -0.0419 52 FE2 3d2+ -0.0040 0.0025 -0.0016 -0.0220 -0.0009 0.0855 0.0095 0.0137 -0.2956 0.5413 53 FE2 3d2+ -0.0018 0.0034 0.0002 0.0008 0.0001 0.0475 0.0059 0.0077 -0.0783 0.1169 54 FE2 3d2+ -0.0488 -0.0211 0.0002 -0.0219 0.0025 0.0160 0.0027 0.0198 0.0102 -0.0496 55 FE2 4f0 -0.0003 -0.0011 0.0007 0.0004 0.0002 -0.0004 0.0000 0.0024 -0.0003 0.0000 56 FE2 4f1+ 0.0005 -0.0007 -0.0001 -0.0012 0.0000 0.0000 -0.0016 0.0001 -0.0005 -0.0004 57 FE2 4f2+ 0.0005 -0.0003 0.0000 -0.0010 0.0001 0.0029 -0.0007 0.0003 0.0003 -0.0010 58 FE2 4f3+ 0.0000 0.0008 0.0002 -0.0001 -0.0001 0.0002 0.0001 -0.0021 0.0000 0.0000 59 H1 1s 0.0465 0.0198 0.0002 0.1085 -0.1296 -0.0409 0.1480 0.0278 -0.0001 0.0213 60 H1 1s 0.0501 -0.0274 -0.0021 0.0228 -0.0544 0.0037 0.0589 0.0221 -0.0055 0.0428 61 H23 1s -0.0674 0.0423 0.0053 -0.0980 -0.2466 0.0347 -0.1606 0.0770 0.0080 -0.0256 62 H23 1s -0.0323 -0.0490 0.0023 -0.0185 -0.1049 -0.0058 -0.0659 0.0369 0.0080 -0.0436 63 O1 1s -0.1379 -0.0887 0.0105 -0.0016 -0.0004 -0.0252 0.0460 0.0039 -0.0051 0.0500 64 O1 1s 0.1918 0.1032 -0.0354 -0.0064 0.0116 0.0796 -0.0973 -0.0060 0.0154 -0.0748 65 O1 2px 0.0358 0.0029 -0.0134 0.2235 -0.2709 -0.0864 0.3140 0.0589 0.0034 0.0588 66 O1 2px 0.0028 0.0152 0.0068 0.1966 -0.2153 -0.0833 0.2637 0.0519 -0.0018 0.0615 67 O1 2px -0.0439 0.0274 0.0264 0.0630 -0.0167 -0.0389 0.0515 -0.0036 -0.0046 -0.0042 68 O1 2pz 0.0336 0.0177 -0.0440 0.2611 0.1011 -0.2678 -0.2820 0.2496 0.0247 0.0324 69 O1 2pz 0.0343 0.0149 -0.0331 0.2150 0.0841 -0.2268 -0.2286 0.1963 0.0236 0.0205 70 O1 2pz -0.1444 -0.1389 0.0013 0.0062 0.0638 -0.0387 -0.0611 0.1935 0.0395 -0.0078 71 O1 3d0 -0.0024 -0.0012 -0.0012 -0.0072 0.0054 0.0050 -0.0061 -0.0033 0.0001 -0.0005 72 O1 3d1+ -0.0015 -0.0013 0.0010 -0.0026 0.0014 0.0016 -0.0021 -0.0013 0.0024 -0.0001 73 O1 3d2+ 0.0062 0.0032 0.0013 0.0072 -0.0078 -0.0012 0.0093 0.0016 0.0000 0.0022 74 O23 1s 0.2297 -0.1866 0.0085 -0.0015 0.0038 0.0232 -0.0463 0.0123 0.0086 -0.0516 75 O23 1s -0.3002 0.2144 -0.0478 0.0111 0.0149 -0.0732 0.0949 -0.0268 -0.0232 0.0793 76 O23 2px 0.0268 -0.0020 0.0069 -0.2815 0.2428 -0.6086 0.3271 -0.1067 -0.0253 0.0966 77 O23 2px 0.0050 -0.0126 -0.0075 -0.2194 0.1925 -0.5156 0.2779 -0.0889 -0.0235 0.0895 78 O23 2px -0.1016 -0.0202 -0.0116 0.0024 0.0105 -0.1765 0.0628 -0.0248 -0.0006 -0.0640 79 O23 2py 0.0293 -0.0064 0.0167 0.3968 0.4551 0.2671 0.2068 -0.1247 0.0024 0.0211 80 O23 2py 0.0176 -0.0226 -0.0081 0.3316 0.3604 0.2145 0.1715 -0.1138 -0.0089 0.0289 81 O23 2py 0.0443 -0.0252 -0.0343 0.0630 0.0249 0.0491 0.0268 -0.0089 -0.0152 0.0361 82 O23 2pz -0.0188 0.0312 -0.1049 -0.2068 0.1802 0.1761 0.2618 0.6527 -0.0471 -0.0190 83 O23 2pz -0.0203 0.0257 -0.0777 -0.1759 0.1524 0.1487 0.2149 0.5243 -0.0404 -0.0096 84 O23 2pz -0.1810 -0.2366 0.0025 0.0811 0.1245 -0.0923 0.0388 0.3815 -0.0534 -0.0316 85 O23 3d2- -0.0084 0.0060 0.0027 -0.0055 -0.0123 0.0028 -0.0098 0.0039 0.0004 -0.0031 86 O23 3d1- 0.0016 0.0018 -0.0019 -0.0033 -0.0024 -0.0008 -0.0017 0.0023 0.0031 0.0004 87 O23 3d0 0.0034 -0.0024 -0.0020 0.0064 0.0099 -0.0039 0.0064 -0.0089 -0.0007 0.0008 88 O23 3d1+ 0.0013 0.0016 -0.0012 0.0012 -0.0010 0.0039 -0.0019 0.0023 -0.0001 -0.0010 89 O23 3d2+ 0.0044 -0.0035 -0.0014 0.0027 0.0076 0.0013 0.0027 -0.0021 -0.0011 -0.0003 90 N12 1s 0.0607 -0.0247 -0.0036 0.0016 -0.0074 0.0074 0.0037 -0.0112 -0.0042 0.0038 91 N12 2px -0.1487 0.0571 0.0028 0.0000 0.0197 -0.0192 -0.0123 0.0264 0.0186 -0.0101 92 N12 2px -0.2030 0.0340 0.0146 -0.0075 0.0239 -0.0197 -0.0010 0.0470 0.0381 -0.0345 93 N12 2py -0.2624 0.0990 0.0064 -0.0066 0.0338 -0.0313 -0.0134 0.0473 0.0190 -0.0275 94 N12 2py -0.2603 0.0654 0.0244 0.0063 0.0397 -0.0457 -0.0223 0.0664 0.0357 -0.0477 95 N12 2pz -0.2128 0.0787 0.0242 -0.0032 0.0238 -0.0228 -0.0116 0.0397 0.0205 -0.0187 96 N12 2pz -0.2470 0.1132 -0.0037 -0.0055 0.0478 -0.0287 -0.0159 0.0555 0.0373 -0.0329 97 N3 1s -0.0132 -0.0131 -0.0012 -0.0024 -0.0036 -0.0072 -0.0038 -0.0070 0.0053 -0.0053 98 N3 2px -0.0352 -0.0351 0.0064 -0.0064 -0.0107 -0.0198 -0.0095 -0.0167 0.0100 -0.0148 99 N3 2px -0.0598 -0.0079 -0.0054 -0.0082 -0.0129 -0.0197 -0.0094 -0.0319 0.0309 -0.0346 100 N3 2pz 0.0775 0.0657 0.0055 0.0122 0.0198 0.0376 0.0194 0.0378 -0.0344 0.0376 101 N3 2pz 0.0929 0.0914 -0.0044 0.0165 0.0315 0.0500 0.0271 0.0471 -0.0625 0.0636 102 N45 1s -0.0036 -0.0844 -0.0032 -0.0158 0.0033 0.0146 -0.0016 0.0152 0.0051 0.0102 103 N45 2px 0.0086 0.2091 0.0094 0.0380 -0.0063 -0.0300 0.0064 -0.0385 -0.0187 -0.0280 104 N45 2px 0.0121 0.1898 0.0146 0.0940 -0.0071 -0.0808 0.0024 -0.0488 -0.0355 -0.0491 105 N45 2py 0.0137 0.3615 0.0166 0.0760 -0.0111 -0.0675 0.0043 -0.0690 -0.0235 -0.0535 106 N45 2py 0.0141 0.2856 0.0170 0.0576 -0.0084 -0.0330 0.0087 -0.0578 -0.0224 -0.0594 107 N45 2pz -0.0104 -0.2905 -0.0132 -0.0654 0.0081 0.0517 -0.0030 0.0482 0.0209 0.0439 108 N45 2pz -0.0136 -0.3563 -0.0179 -0.0469 0.0154 0.0806 -0.0197 0.1403 0.0366 0.0636 109 N6 1s -0.0124 -0.0395 0.0006 0.0195 0.0014 -0.0180 0.0008 0.0075 -0.0065 -0.0098 110 N6 2px -0.0660 -0.1948 0.0017 0.1017 0.0056 -0.0916 0.0025 0.0389 -0.0341 -0.0579 111 N6 2px -0.0796 -0.1629 0.0012 0.1193 0.0054 -0.1074 0.0047 0.0422 -0.0476 -0.0852 112 N6 2pz -0.0468 -0.1344 0.0015 0.0760 0.0036 -0.0633 0.0001 0.0230 -0.0267 -0.0407 113 N6 2pz -0.0424 -0.1572 0.0010 0.0813 0.0049 -0.0732 0.0065 0.0564 -0.0378 -0.0545 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0022 0.9889 0.9807 0.0252 0.0217 0.0212 0.0191 0.0180 0.0171 0.0128 1 FE1 1s -0.0020 0.0001 -0.0008 0.0183 -0.1123 -0.0180 0.0014 -0.0019 0.0437 0.0539 2 FE1 1s -0.0032 0.0006 -0.0026 0.0483 -0.2989 -0.0486 0.0028 -0.0038 0.1069 0.1689 3 FE1 1s -0.0107 -0.0018 0.0022 0.0224 -0.0923 -0.0129 0.0051 -0.0058 0.0746 -0.0379 4 FE1 1s 0.0365 0.0041 -0.0141 -0.1566 0.6600 0.1373 -0.0232 0.0149 -0.4135 -0.2223 5 FE1 1s 0.0270 0.0112 0.0381 1.0087 -0.9584 -0.2328 0.0034 0.0666 0.4714 -0.2690 6 FE1 1s 0.0069 -0.0029 0.0041 0.0104 -0.0312 -0.0121 -0.0024 0.0092 0.0066 -0.0088 7 FE1 2px 0.0002 -0.0009 0.0013 -0.0004 0.0011 -0.0085 -0.0076 0.0172 0.0021 -0.0012 8 FE1 2px 0.0017 -0.0064 0.0094 -0.0034 0.0091 -0.0684 -0.0628 0.1414 0.0179 -0.0106 9 FE1 2px 0.0009 0.0015 -0.0019 0.0025 -0.0020 0.0228 0.0037 -0.0330 -0.0072 0.0058 10 FE1 2px -0.0042 0.0369 -0.0069 -0.0097 -0.0003 0.0195 0.1849 -0.3758 -0.0402 0.0217 11 FE1 2px -0.0034 -0.0304 0.0175 -0.0125 0.0085 -0.0579 -0.0111 0.0085 0.0071 -0.0055 12 FE1 2pz -0.0003 0.0001 -0.0002 0.0048 0.0131 0.0015 0.0002 0.0004 -0.0057 -0.0079 13 FE1 2pz -0.0020 0.0010 -0.0016 0.0377 0.1080 0.0121 0.0015 0.0030 -0.0476 -0.0678 14 FE1 2pz 0.0016 0.0007 -0.0006 -0.0166 0.0021 0.0017 -0.0013 -0.0001 0.0025 0.0352 15 FE1 2pz -0.0437 -0.0088 0.0200 0.0920 -0.2059 -0.0591 0.0136 -0.0109 0.1818 0.0141 16 FE1 2pz -0.0194 0.0025 -0.0088 -0.1754 0.1676 0.0393 0.0033 -0.0183 -0.0941 0.0970 17 FE1 3d0 0.0642 0.0249 -0.0597 -0.1585 -0.0442 0.0211 0.0274 -0.0416 0.4107 -0.4105 18 FE1 3d0 0.0340 0.0082 -0.0212 0.1245 0.0412 -0.0194 -0.0378 0.0537 -0.5535 0.6532 19 FE1 3d0 0.0136 0.0113 -0.0245 -0.1798 0.1188 0.0458 -0.0053 -0.0153 -0.2142 0.1589 20 FE1 3d1+ -0.0006 0.1537 -0.6044 0.0074 -0.0011 0.0626 -0.0448 -0.0197 -0.0285 0.0322 21 FE1 3d1+ 0.0006 0.0421 -0.1901 -0.0101 -0.0017 -0.0266 0.0652 0.0059 0.0378 -0.0535 22 FE1 3d1+ 0.0016 -0.0849 0.0359 0.0256 -0.0044 0.0073 -0.1055 0.1852 0.0186 -0.0099 23 FE1 3d2+ -0.0004 -0.6097 -0.1415 0.0030 -0.0096 0.0801 -0.0192 0.0327 0.0048 -0.0054 24 FE1 3d2+ -0.0002 -0.1777 -0.0447 -0.0032 0.0075 -0.0600 -0.0060 -0.0106 -0.0060 0.0117 25 FE1 3d2+ -0.0014 -0.0052 -0.0369 0.0179 -0.0032 0.0310 0.0350 -0.0548 0.0069 -0.0295 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0071 -0.0071 -0.0004 -0.0005 0.0002 0.0024 0.0061 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 -0.0002 0.0025 -0.0021 0.0059 0.0005 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0002 0.0002 -0.0005 0.0049 -0.0005 -0.0012 -0.0002 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 0.0002 0.0002 -0.0001 0.0001 -0.0009 -0.0019 30 FE2 1s 0.0023 -0.0009 -0.0006 -0.1402 -0.0171 0.0072 -0.0025 -0.0006 0.0051 0.0737 31 FE2 1s 0.0043 -0.0019 -0.0010 -0.3782 -0.0446 0.0208 -0.0065 -0.0025 0.0187 0.2065 32 FE2 1s 0.0076 -0.0009 -0.0030 -0.1214 -0.0160 0.0023 -0.0032 0.0033 -0.0219 0.0613 33 FE2 1s -0.0531 -0.0016 0.0232 1.3040 0.0548 -0.0841 0.0287 -0.0074 0.1348 -0.8485 34 FE2 1s -0.0254 -0.0076 -0.0426 -1.3071 0.8737 0.2250 -0.0034 -0.0671 -0.4509 0.5473 35 FE2 1s -0.0054 0.0006 -0.0028 0.0000 0.0229 0.0158 0.0011 -0.0095 0.0044 -0.0092 36 FE2 2px 0.0001 0.0016 0.0012 -0.0008 0.0023 -0.0169 0.0057 -0.0209 -0.0017 -0.0003 37 FE2 2px 0.0007 0.0114 0.0090 -0.0066 0.0185 -0.1362 0.0459 -0.1708 -0.0136 -0.0022 38 FE2 2px -0.0005 -0.0045 -0.0033 0.0006 -0.0046 0.0390 -0.0180 0.0457 0.0034 0.0015 39 FE2 2px 0.0032 -0.0439 -0.0025 0.0304 -0.0519 0.3272 -0.1098 0.5184 0.0429 0.0059 40 FE2 2px -0.0026 0.0481 0.0197 -0.0035 0.0056 -0.0432 0.0208 -0.0054 -0.0040 0.0048 41 FE2 2pz -0.0005 -0.0001 0.0002 -0.0097 -0.0117 -0.0006 0.0005 -0.0015 0.0150 -0.0132 42 FE2 2pz -0.0034 -0.0005 0.0013 -0.0790 -0.0941 -0.0047 0.0042 -0.0119 0.1212 -0.1087 43 FE2 2pz 0.0058 0.0005 -0.0013 -0.0140 0.0237 0.0032 -0.0036 0.0063 -0.0632 0.0854 44 FE2 2pz -0.0504 -0.0084 0.0167 0.3759 0.1775 -0.0319 0.0102 0.0134 -0.0845 -0.0407 45 FE2 2pz -0.0093 -0.0032 -0.0067 -0.1749 0.1706 0.0635 -0.0013 -0.0246 -0.0489 0.0388 46 FE2 3d0 -0.8473 -0.0967 0.1878 0.0323 -0.1014 -0.0090 0.0062 -0.0075 0.1292 -0.0392 47 FE2 3d0 -0.2131 -0.0260 0.0494 -0.0139 0.0712 0.0074 -0.0035 0.0032 -0.0872 -0.0152 48 FE2 3d0 -0.0053 0.0096 0.0257 0.0953 0.0492 -0.0955 0.0043 0.0333 -0.0709 0.0047 49 FE2 3d1+ 0.1671 0.3310 0.5344 -0.0068 0.0106 -0.0741 0.0196 0.0033 0.0030 -0.0008 50 FE2 3d1+ 0.0368 0.0574 0.1162 0.0061 -0.0103 0.0622 -0.0272 0.0019 -0.0013 0.0003 51 FE2 3d1+ -0.0059 -0.0893 -0.0263 0.0399 -0.0363 0.1754 -0.0499 0.1649 0.0207 -0.0117 52 FE2 3d2+ -0.2592 0.5396 -0.2899 0.0065 -0.0122 0.0742 0.0167 -0.1070 -0.0128 0.0022 53 FE2 3d2+ -0.0572 0.1093 -0.0704 -0.0054 0.0116 -0.0724 -0.0162 0.1036 0.0126 -0.0028 54 FE2 3d2+ 0.0094 -0.0152 -0.0254 -0.0262 0.0122 0.0013 -0.0175 0.1719 0.0065 0.0115 55 FE2 4f0 0.0009 0.0000 -0.0004 -0.0003 0.0048 0.0008 -0.0005 0.0008 -0.0071 0.0074 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 0.0001 0.0009 0.0015 -0.0048 -0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0008 0.0002 -0.0004 0.0007 -0.0049 0.0003 0.0021 0.0005 -0.0002 58 FE2 4f3+ -0.0003 0.0000 0.0001 0.0013 -0.0026 -0.0003 0.0000 0.0001 0.0009 -0.0022 59 H1 1s -0.0070 0.0046 0.0255 -0.0055 -0.0619 -0.0402 -0.3255 -0.0992 -0.2101 -0.1221 60 H1 1s -0.0027 0.0063 0.0356 -0.1003 -0.1359 -0.0942 -0.3943 -0.1261 -0.1480 -0.0690 61 H23 1s -0.0189 -0.0080 -0.0208 -0.0221 -0.1441 0.0008 0.2864 0.1462 -0.4537 -0.2454 62 H23 1s -0.0015 -0.0065 -0.0341 -0.1820 -0.3322 0.0368 0.3584 0.1606 -0.3294 -0.1370 63 O1 1s -0.0038 0.0048 0.0368 0.1272 0.1088 0.1145 -0.2133 -0.0501 -0.2165 -0.3150 64 O1 1s 0.0105 0.0041 -0.0490 -0.0587 0.0068 -0.0684 0.1615 -0.0027 0.0929 -0.0682 65 O1 2px -0.0140 0.0148 0.0558 0.2251 0.3578 0.2618 0.6219 0.2061 0.1725 0.1610 66 O1 2px -0.0163 0.0092 0.0599 0.0232 -0.0236 -0.0555 -0.1254 -0.0247 -0.0740 -0.0557 67 O1 2px -0.0007 -0.0050 0.0031 0.0766 0.0316 -0.0165 -0.0131 -0.0091 -0.0623 -0.0187 68 O1 2pz 0.0309 0.1173 -0.0159 0.3649 -0.2639 0.0415 -0.2434 0.6318 0.1165 0.0400 69 O1 2pz 0.0253 0.1041 -0.0194 -0.0918 0.1173 0.0037 0.1423 -0.3428 -0.0654 -0.0397 70 O1 2pz 0.0135 0.0664 -0.0259 -0.3768 0.2710 0.0617 0.0979 -0.1472 -0.1638 0.1045 71 O1 3d0 0.0002 -0.0013 -0.0021 -0.0053 -0.0110 -0.0038 0.0238 0.0190 0.0436 -0.0242 72 O1 3d1+ 0.0004 0.0033 -0.0010 0.0096 0.0001 0.0014 0.0049 -0.0059 -0.0071 0.0068 73 O1 3d2+ -0.0006 0.0004 0.0026 0.0147 0.0146 -0.0030 -0.0434 -0.0090 -0.0580 -0.0127 74 O23 1s -0.0084 -0.0049 -0.0347 0.2352 0.2545 -0.0835 0.1957 0.0879 -0.4517 -0.6696 75 O23 1s 0.0168 -0.0034 0.0443 -0.0872 -0.0079 0.0756 -0.1376 -0.0234 0.1954 -0.1266 76 O23 2px -0.0161 0.0049 -0.0767 -0.2863 -0.2780 -0.8997 0.4391 0.3709 -0.1824 -0.1438 77 O23 2px -0.0094 -0.0040 -0.0694 0.0068 -0.0427 0.5566 -0.1782 -0.1946 0.0582 0.0523 78 O23 2px 0.0102 -0.0239 -0.0631 -0.0200 -0.0859 0.3066 -0.0787 -0.0693 0.0589 0.0130 79 O23 2py 0.0507 0.0207 0.0975 -0.3477 -0.7950 0.6613 0.3979 0.0652 -0.3925 -0.2391 80 O23 2py 0.0520 0.0143 0.0969 -0.0452 0.0970 -0.3556 -0.0254 0.0697 0.1516 0.0998 81 O23 2py 0.0083 -0.0017 0.0383 -0.1173 -0.0411 -0.1597 0.0291 0.0177 0.1044 0.0490 82 O23 2pz 0.0904 -0.1035 -0.0170 0.7234 -0.4998 -0.2213 0.2582 -0.6250 0.0478 0.1187 83 O23 2pz 0.0751 -0.0932 -0.0101 -0.1938 0.2369 0.0873 -0.1498 0.3383 -0.0393 -0.0816 84 O23 2pz 0.0149 -0.0697 -0.0335 -0.7084 0.5423 0.1680 -0.1086 0.0894 -0.2614 0.1427 85 O23 3d2- -0.0011 -0.0004 -0.0007 0.0256 0.0225 0.0108 0.0372 0.0224 -0.1045 -0.0234 86 O23 3d1- -0.0008 0.0020 -0.0010 -0.0158 -0.0038 0.0127 0.0016 -0.0001 0.0117 -0.0151 87 O23 3d0 0.0009 0.0014 0.0021 -0.0079 -0.0235 0.0020 -0.0174 -0.0290 0.0837 -0.0456 88 O23 3d1+ -0.0004 0.0026 0.0006 -0.0121 0.0021 -0.0117 0.0089 -0.0147 0.0046 -0.0057 89 O23 3d2+ 0.0011 0.0008 0.0028 -0.0133 -0.0153 0.0188 -0.0076 -0.0055 0.0585 0.0183 90 N12 1s -0.0023 -0.0068 0.0061 0.0129 -0.0320 -0.0161 -0.0010 0.0128 0.0176 0.0226 91 N12 2px 0.0050 0.0172 -0.0229 -0.0305 0.0744 0.0304 0.0144 -0.0430 -0.0321 -0.0594 92 N12 2px 0.0046 0.0576 -0.0353 -0.0520 0.0707 0.0234 0.0056 -0.0205 -0.0480 0.0096 93 N12 2py 0.0088 0.0370 -0.0276 -0.0519 0.1282 0.0624 0.0064 -0.0442 -0.0560 -0.0992 94 N12 2py 0.0074 0.0428 -0.0562 -0.0669 0.1128 0.0483 0.0413 -0.0534 -0.0761 0.0030 95 N12 2pz 0.0085 0.0266 -0.0275 -0.0291 0.0980 0.0377 0.0045 -0.0307 -0.0880 -0.0259 96 N12 2pz 0.0120 0.0517 -0.0396 -0.0620 0.1297 0.0521 0.0400 -0.0647 -0.0243 -0.0613 97 N3 1s -0.0018 0.0073 -0.0059 0.0073 -0.0183 0.0085 0.0023 -0.0149 0.0041 0.0178 98 N3 2px -0.0040 0.0197 -0.0121 0.0194 -0.0423 0.0202 0.0032 -0.0339 -0.0082 0.0605 99 N3 2px -0.0032 0.0402 -0.0338 0.0377 -0.0509 0.0089 0.0296 -0.0368 0.0284 -0.0098 100 N3 2pz 0.0094 -0.0467 0.0375 -0.0325 0.0903 -0.0374 -0.0193 0.0746 -0.0283 -0.0735 101 N3 2pz 0.0111 -0.0842 0.0609 -0.0397 0.0936 -0.0366 -0.0552 0.0948 0.0047 -0.0428 102 N45 1s 0.0036 0.0118 0.0054 -0.0517 0.0147 -0.0128 0.0053 -0.0125 -0.0178 0.0628 103 N45 2px -0.0084 -0.0330 -0.0179 0.1160 -0.0254 0.0250 -0.0162 0.0535 0.0347 -0.1244 104 N45 2px -0.0081 -0.0680 -0.0214 0.1040 -0.0267 0.0302 0.0029 -0.0417 0.0101 -0.0441 105 N45 2py -0.0114 -0.0581 -0.0254 0.2023 -0.0457 0.0479 -0.0143 0.0395 0.0551 -0.2166 106 N45 2py -0.0105 -0.0578 -0.0294 0.1450 -0.0231 -0.0033 -0.0121 0.1005 0.0250 -0.0678 107 N45 2pz 0.0172 0.0474 0.0214 -0.1493 0.0287 -0.0277 0.0117 -0.0401 -0.0379 0.1754 108 N45 2pz 0.0097 0.0757 0.0367 -0.2785 0.1152 -0.1118 0.0196 -0.0386 -0.1046 0.1350 109 N6 1s 0.0015 -0.0116 -0.0069 -0.0240 0.0035 0.0201 -0.0082 0.0161 -0.0068 0.0312 110 N6 2px 0.0059 -0.0644 -0.0366 -0.1083 0.0101 0.0860 -0.0322 0.0711 -0.0237 0.1234 111 N6 2px 0.0083 -0.0901 -0.0535 -0.0942 0.0113 0.0654 -0.0149 0.0594 -0.0093 0.0449 112 N6 2pz 0.0069 -0.0441 -0.0279 -0.0693 0.0051 0.0484 -0.0189 0.0472 -0.0126 0.0875 113 N6 2pz 0.0040 -0.0663 -0.0311 -0.1094 0.0298 0.0746 -0.0211 0.0614 -0.0387 0.0606 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0055 0.0049 0.0042 1 FE1 1s -0.0346 -0.0640 -0.0885 0.0013 -0.0009 -0.0062 -0.1412 0.0302 -0.0014 0.0703 2 FE1 1s -0.1097 -0.2019 -0.2737 0.0034 -0.0015 -0.0219 -0.4831 0.1050 -0.0095 0.2793 3 FE1 1s 0.0161 0.0240 0.0119 0.0020 -0.0046 0.0097 0.1386 -0.0369 0.0210 -0.2139 4 FE1 1s 0.3406 0.7099 0.7632 0.0304 0.0086 0.0348 1.4806 -0.3047 -0.0725 -0.2504 5 FE1 1s 0.0266 0.0054 -1.5078 -0.1013 0.4484 -0.0782 1.8959 -0.1103 -0.2013 1.3354 6 FE1 1s 0.0378 0.0663 -0.0778 -0.0017 0.0230 -0.0095 0.2067 -0.0271 -0.0192 0.1048 7 FE1 2px -0.0305 0.0152 0.0000 -0.0072 0.0353 0.0277 -0.0031 0.0040 -0.0473 -0.0073 8 FE1 2px -0.2695 0.1349 0.0008 -0.0655 0.3302 0.2596 -0.0287 0.0410 -0.4571 -0.0746 9 FE1 2px 0.1577 -0.0763 0.0034 0.0529 -0.2544 -0.2152 0.0260 -0.0289 0.4318 0.0754 10 FE1 2px 0.3130 -0.1519 -0.0264 -0.0273 -0.6608 -0.3401 0.0439 0.0252 0.5853 0.1323 11 FE1 2px 0.0463 -0.0176 -0.0147 -0.0917 0.0485 -0.1809 0.0182 0.1016 0.1400 -0.0440 12 FE1 2pz -0.0178 -0.0344 -0.0457 0.0009 0.0042 -0.0037 0.0361 -0.0036 -0.0038 0.0364 13 FE1 2pz -0.1569 -0.3032 -0.4083 0.0076 0.0398 -0.0351 0.3415 -0.0338 -0.0376 0.3760 14 FE1 2pz 0.1081 0.2122 0.3039 -0.0074 -0.0318 0.0285 -0.3027 0.0324 0.0263 -0.3257 15 FE1 2pz 0.1078 0.1379 0.4792 -0.0021 -0.1404 0.0582 -1.1941 0.1582 0.1644 -0.7684 16 FE1 2pz -0.0904 -0.1745 0.3448 0.0038 -0.0920 0.0159 -0.5512 0.0495 0.0599 -0.3761 17 FE1 3d0 -0.0643 -0.1649 0.0124 -0.0239 0.0053 -0.0173 -0.0407 0.0077 0.0300 -0.2278 18 FE1 3d0 0.1318 0.3271 0.0109 0.0368 -0.0011 0.0248 0.1326 -0.0224 -0.0941 0.6864 19 FE1 3d0 -0.0280 -0.0066 -0.0554 0.0685 -0.1094 0.0276 0.2453 -0.1125 0.0095 0.1408 20 FE1 3d1+ 0.1059 -0.0125 -0.0064 -0.3450 0.2739 -0.3069 -0.0190 -0.0011 -0.1393 -0.0319 21 FE1 3d1+ -0.1547 0.0091 0.0139 0.6112 -0.5632 0.6379 0.0165 -0.1151 0.2457 0.0783 22 FE1 3d1+ -0.0406 0.0603 0.0530 0.0569 0.3358 0.0171 0.0145 0.0817 -0.1153 -0.0624 23 FE1 3d2+ -0.1580 0.0739 -0.0177 -0.1876 -0.2987 -0.0606 -0.0418 -0.3441 -0.0853 -0.0105 24 FE1 3d2+ 0.2108 -0.0927 0.0239 0.2574 0.5683 0.0315 0.0865 0.7098 0.1668 0.0066 25 FE1 3d2+ 0.0565 -0.0179 0.0272 0.1212 0.0382 -0.0183 0.0345 0.0958 0.0584 -0.0423 26 FE1 4f0 0.0120 0.0254 0.0325 -0.0022 -0.0013 -0.0006 -0.0123 0.0012 -0.0125 0.0890 27 FE1 4f1+ -0.0006 -0.0034 -0.0052 -0.0134 0.0067 0.0213 0.0011 -0.0073 0.0195 0.0098 28 FE1 4f2+ -0.0044 0.0034 0.0013 0.0023 -0.0027 0.0023 0.0022 0.0122 -0.0016 -0.0034 29 FE1 4f3+ 0.0019 0.0037 0.0006 0.0005 -0.0004 -0.0005 -0.0061 0.0016 -0.0017 0.0180 30 FE2 1s -0.0379 -0.0697 0.0483 -0.0062 0.0089 0.0026 0.1285 -0.0187 -0.0018 0.0254 31 FE2 1s -0.1264 -0.2346 0.1474 -0.0210 0.0301 0.0091 0.4449 -0.0643 -0.0037 0.0820 32 FE2 1s 0.0373 0.0761 0.0098 0.0066 -0.0077 -0.0041 -0.1366 0.0171 -0.0092 0.0044 33 FE2 1s 0.3819 0.6849 -0.5183 0.0435 -0.0668 -0.0144 -1.3813 0.2275 0.0498 -0.4554 34 FE2 1s -0.3470 -0.6329 1.4637 0.0600 -0.4135 0.0729 -1.8893 0.1491 0.2020 -1.0022 35 FE2 1s -0.0006 0.0107 0.0854 0.0071 -0.0212 0.0080 -0.2036 0.0243 0.0178 -0.1204 36 FE2 2px -0.0269 0.0155 -0.0005 -0.0262 -0.0154 -0.0114 0.0082 0.0392 0.0262 0.0030 37 FE2 2px -0.2340 0.1346 -0.0043 -0.2363 -0.1414 -0.1043 0.0757 0.3655 0.2445 0.0283 38 FE2 2px 0.1439 -0.0836 0.0023 0.1789 0.1069 0.0857 -0.0660 -0.3169 -0.2404 -0.0295 39 FE2 2px 0.3502 -0.2134 0.0370 0.4209 0.4270 0.2140 -0.1068 -0.4887 -0.3656 -0.0370 40 FE2 2px 0.0991 -0.0458 -0.0194 -0.0526 0.0158 0.2038 -0.0232 -0.1007 -0.1498 -0.0137 41 FE2 2pz 0.0185 0.0375 -0.0292 0.0032 0.0026 -0.0012 0.0324 -0.0060 -0.0045 0.0245 42 FE2 2pz 0.1598 0.3243 -0.2552 0.0291 0.0242 -0.0108 0.2981 -0.0550 -0.0427 0.2407 43 FE2 2pz -0.0988 -0.1996 0.1790 -0.0218 -0.0176 0.0093 -0.2535 0.0482 0.0337 -0.2076 44 FE2 2pz -0.2561 -0.5827 0.4567 -0.0508 -0.0990 0.0124 -1.2090 0.1904 0.1463 -0.6597 45 FE2 2pz -0.0210 -0.0155 0.3767 0.0204 -0.1009 0.0271 -0.5578 0.0595 0.0576 -0.3217 46 FE2 3d0 -0.0118 -0.0420 0.2718 -0.0265 -0.0025 -0.0176 -0.0180 0.0116 -0.0512 0.3317 47 FE2 3d0 0.0038 0.0322 -0.4268 0.0477 0.0015 0.0298 -0.0117 -0.0173 0.1163 -0.7974 48 FE2 3d0 0.0128 -0.0855 -0.1539 -0.0777 -0.0075 0.0078 -0.4403 0.1076 0.0527 -0.1630 49 FE2 3d1+ -0.0994 0.0396 0.0324 0.2891 0.0221 -0.3512 -0.0180 -0.0881 -0.1276 -0.0114 50 FE2 3d1+ 0.1764 -0.0716 -0.0599 -0.5815 -0.0787 0.7662 0.0462 0.2358 0.1827 0.0136 51 FE2 3d1+ 0.0247 -0.0009 0.0311 0.0862 0.2895 0.0399 -0.0063 -0.0978 0.0072 -0.0446 52 FE2 3d2+ -0.1280 0.0625 0.0056 0.0711 0.2345 0.0085 -0.0444 -0.2122 0.2741 0.0191 53 FE2 3d2+ 0.2033 -0.0951 -0.0146 -0.1822 -0.4307 0.0748 0.0949 0.4568 -0.5930 -0.0496 54 FE2 3d2+ 0.0987 -0.0697 -0.0170 0.1192 -0.1320 -0.0587 -0.0268 -0.0357 -0.0778 0.0294 55 FE2 4f0 0.0016 0.0038 -0.0056 0.0016 0.0003 0.0003 0.0172 -0.0027 -0.0062 0.0414 56 FE2 4f1+ 0.0051 -0.0042 0.0007 -0.0120 0.0055 -0.0035 -0.0047 -0.0158 -0.0125 -0.0013 57 FE2 4f2+ 0.0080 -0.0036 -0.0009 -0.0005 -0.0029 0.0058 -0.0012 -0.0109 -0.0030 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0058 -0.0004 0.0005 0.0005 0.0006 -0.0010 0.0008 -0.0140 59 H1 1s 0.0617 -0.1029 -0.0309 -0.0496 0.0082 0.0326 -0.0355 -0.1007 0.0356 -0.0743 60 H1 1s 0.0551 -0.0747 0.0040 -0.0240 0.0269 0.0105 -0.0236 -0.0640 -0.0043 0.0376 61 H23 1s -0.1351 -0.0630 -0.0489 0.0582 -0.0207 -0.0366 -0.0207 0.1096 -0.0090 -0.1952 62 H23 1s -0.1106 -0.0509 0.0218 0.0161 -0.0244 -0.0074 0.0019 0.0675 0.0039 0.1027 63 O1 1s 0.4996 -0.4530 0.0950 -0.0482 -0.0270 0.0073 0.0123 0.0195 -0.0323 0.2394 64 O1 1s 0.1032 -0.1156 0.0861 0.0336 -0.0622 0.0141 -0.0078 -0.0289 -0.0492 0.2380 65 O1 2px 0.1702 -0.1261 -0.0293 -0.1500 0.0653 0.0164 0.0080 0.0082 0.0090 -0.0086 66 O1 2px -0.0887 0.1456 0.0026 0.0014 0.0011 -0.0168 0.0471 0.2109 -0.0573 0.0113 67 O1 2px -0.1606 0.1605 0.0027 0.0333 -0.0373 -0.0144 0.0025 0.0833 -0.0103 -0.0392 68 O1 2pz -0.0959 -0.0299 0.1197 -0.0778 -0.1411 0.0131 0.1874 0.0674 0.2364 -0.1492 69 O1 2pz 0.1065 0.0211 -0.1521 0.0832 0.0525 0.2343 -0.3909 -0.1327 -0.4448 0.2329 70 O1 2pz 0.0698 -0.0644 0.1049 0.1523 -0.0696 0.3541 -0.4792 -0.2945 -0.4925 0.0068 71 O1 3d0 0.0668 0.0005 0.0580 0.1102 -0.0416 -0.0350 0.0172 0.1234 -0.0762 0.0667 72 O1 3d1+ 0.0215 -0.0116 0.0082 0.0162 -0.0287 0.2421 -0.3184 -0.0633 -0.2929 -0.0135 73 O1 3d2+ 0.0451 -0.0516 -0.0398 -0.0774 0.0298 0.0356 -0.0231 -0.0462 0.0237 -0.1514 74 O23 1s -0.6964 -0.0185 0.2567 -0.0151 0.0271 -0.0530 0.0105 -0.0103 -0.0277 0.4236 75 O23 1s -0.1415 -0.0221 0.1788 -0.0773 0.0387 -0.0458 -0.0124 0.0252 0.0010 0.4248 76 O23 2px 0.3921 -0.1483 0.0061 -0.1224 0.0508 -0.0044 -0.0500 -0.2731 0.1279 0.0390 77 O23 2px -0.4344 0.1406 0.0167 0.1569 -0.0215 0.0133 0.0769 0.6217 -0.2580 -0.0917 78 O23 2px -0.4030 0.1113 0.0623 0.2309 -0.0717 -0.0269 0.0869 0.3414 -0.1363 0.1006 79 O23 2py 0.0537 0.0795 0.0213 -0.1043 0.0436 0.0165 0.0004 0.1702 -0.0727 0.0222 80 O23 2py 0.0162 -0.1744 -0.0108 -0.0938 0.0162 -0.0313 -0.0267 -0.1062 0.1056 -0.0759 81 O23 2py -0.0806 -0.0987 0.0309 -0.1000 0.0666 -0.0085 0.0199 -0.0720 0.0460 0.1143 82 O23 2pz 0.0032 -0.1714 0.2641 0.0405 0.1581 0.0103 0.2898 -0.1561 -0.1785 -0.3618 83 O23 2pz -0.0067 0.1958 -0.3166 -0.0219 -0.1158 -0.2646 -0.6535 0.3126 0.3763 0.5826 84 O23 2pz -0.0984 0.1298 0.2641 0.0069 -0.2304 -0.3372 -0.7097 0.3588 0.5080 -0.0062 85 O23 3d2- -0.0229 -0.0391 -0.0633 -0.0026 -0.0161 -0.0276 -0.0425 -0.1349 0.1314 -0.2944 86 O23 3d1- 0.0078 -0.0203 -0.0164 0.0744 0.1474 0.3344 0.4889 -0.1881 -0.1509 -0.0495 87 O23 3d0 -0.0153 0.0864 0.1018 -0.1334 0.0489 0.0208 -0.0323 -0.1247 0.0428 0.1855 88 O23 3d1+ 0.0133 -0.0108 -0.0176 -0.0999 -0.2191 -0.1026 0.2964 -0.1043 -0.3603 -0.0929 89 O23 3d2+ 0.1174 -0.0273 0.0233 -0.1878 0.0651 0.0121 -0.0424 -0.3278 0.1904 0.1876 90 N12 1s -0.0625 -0.0724 -0.1038 -0.0057 0.0298 0.0214 -0.0162 -0.0081 -0.0184 0.0409 91 N12 2px 0.1228 0.1139 0.1958 0.0548 -0.0846 -0.0023 0.0434 0.0186 0.0595 -0.0798 92 N12 2px -0.0900 0.0684 0.0304 0.0098 -0.2093 0.1217 -0.0556 -0.1281 0.0553 0.0049 93 N12 2py 0.1747 0.2215 0.3356 0.0116 -0.1509 -0.0608 0.0633 -0.0270 0.0608 -0.1440 94 N12 2py 0.0315 0.0356 0.0821 0.1495 -0.2079 0.1609 -0.0733 -0.1590 0.0528 -0.0462 95 N12 2pz 0.1689 0.2128 0.2928 0.0402 -0.1142 -0.0247 0.0612 0.0007 0.0644 -0.0745 96 N12 2pz 0.0199 0.0667 0.0739 0.0427 -0.2156 0.1143 -0.1145 -0.1221 0.0443 0.0650 97 N3 1s 0.0007 -0.0404 -0.0440 0.0091 -0.0277 -0.0351 0.0022 0.0203 0.0036 -0.0085 98 N3 2px 0.0128 -0.0545 -0.0749 0.0072 -0.0609 -0.0809 -0.0023 0.0345 -0.0038 -0.0084 99 N3 2px -0.0375 -0.0148 -0.0452 0.0616 -0.1283 0.1145 0.0008 -0.1209 0.0368 0.1555 100 N3 2pz 0.0033 0.1604 0.1854 -0.0677 0.1982 0.1055 0.0089 -0.0372 -0.0452 0.0158 101 N3 2pz 0.0593 0.0411 0.0484 -0.0680 0.2812 -0.1958 -0.0237 0.2521 -0.0935 -0.1831 102 N45 1s -0.0656 -0.0902 0.0635 -0.0456 -0.0181 0.0035 0.0013 0.0302 0.0247 -0.0290 103 N45 2px 0.1231 0.1512 -0.1102 0.1166 0.0312 -0.0575 -0.0135 -0.0605 -0.0647 0.0525 104 N45 2px -0.0854 0.1058 -0.0500 0.0273 0.1356 -0.0612 -0.0062 -0.0458 0.0541 -0.0272 105 N45 2py 0.1864 0.2774 -0.1952 0.1728 0.0923 -0.0345 -0.0280 -0.1327 -0.0456 0.0946 106 N45 2py 0.0682 0.0647 -0.1248 0.1248 -0.0046 -0.1497 -0.0230 -0.0580 0.0518 -0.0193 107 N45 2pz -0.1675 -0.2400 0.2013 -0.1498 -0.0588 0.0496 0.0253 0.1028 0.0569 -0.0267 108 N45 2pz 0.0201 -0.0832 -0.0489 -0.1306 -0.1371 0.0978 -0.1504 0.1149 -0.0409 0.0161 109 N6 1s -0.0109 -0.0593 0.0335 0.0366 0.0191 0.0003 -0.0090 -0.0275 -0.0174 -0.0201 110 N6 2px -0.0454 -0.2019 0.1210 0.1766 0.0996 -0.0400 -0.0323 -0.1400 -0.0438 -0.0743 111 N6 2px -0.0756 -0.0329 0.0895 0.1392 0.0452 -0.1688 -0.0213 -0.0940 0.0799 0.0564 112 N6 2pz -0.0341 -0.1555 0.1096 0.1232 0.0607 -0.0403 -0.0197 -0.0994 -0.0519 -0.0292 113 N6 2pz -0.0389 -0.0225 0.0118 0.0856 0.1015 -0.1005 -0.0858 -0.0696 0.0605 0.0115 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0007 0.0000 0.1068 0.0167 0.0674 0.0039 0.0119 -0.0027 -0.0225 0.1316 2 FE1 1s -0.0057 -0.0033 0.4056 0.0586 0.2349 0.0148 0.0481 -0.0104 -0.0947 0.5245 3 FE1 1s 0.0141 0.0154 -0.2302 -0.0114 -0.0390 -0.0061 -0.0457 0.0052 0.0921 -0.3459 4 FE1 1s -0.0498 -0.1178 -1.2800 -0.3374 -1.1985 -0.1056 0.2757 0.0398 -0.5808 -0.3483 5 FE1 1s -0.2851 -0.3153 0.2895 0.7154 1.2648 0.5038 -1.7468 0.0176 -0.1239 1.2613 6 FE1 1s -0.0286 -0.0378 -0.0330 0.0108 -0.0469 0.0216 -0.0783 0.0089 0.0249 0.0984 7 FE1 2px -0.0283 0.0142 -0.0007 -0.0144 0.0048 -0.0006 -0.0009 0.0309 0.0023 -0.0026 8 FE1 2px -0.2833 0.1400 -0.0073 -0.1438 0.0477 -0.0130 -0.0100 0.3366 0.0246 -0.0309 9 FE1 2px 0.3123 -0.1612 0.0075 0.1699 -0.0612 0.0047 0.0119 -0.4112 -0.0317 0.0356 10 FE1 2px 0.0710 0.5911 -0.1122 0.1811 -0.0702 -0.1537 0.0147 0.4208 0.0147 0.0112 11 FE1 2px -0.1321 -0.1796 0.0552 -0.0530 0.0591 0.0013 -0.0160 0.0131 0.0081 -0.0072 12 FE1 2pz -0.0043 -0.0108 -0.0264 0.0078 0.0390 0.0001 0.0132 -0.0012 -0.0065 -0.0365 13 FE1 2pz -0.0448 -0.1105 -0.2602 0.0834 0.4110 0.0018 0.1344 -0.0128 -0.0649 -0.3860 14 FE1 2pz 0.0390 0.1115 0.3016 -0.0950 -0.4853 0.0017 -0.1875 0.0158 0.1018 0.4861 15 FE1 2pz 0.0502 0.0244 0.0168 -0.1390 -0.4829 -0.0542 0.4650 0.0201 -0.2645 -0.4868 16 FE1 2pz 0.0813 0.0987 -0.0440 -0.0820 0.0812 -0.1113 0.4852 -0.0271 0.0766 -0.3359 17 FE1 3d0 0.0123 0.0049 0.0117 0.0009 0.0118 0.0005 -0.0242 -0.0064 0.0444 -0.0117 18 FE1 3d0 -0.0431 -0.0259 -0.0926 0.0005 -0.0460 0.0018 0.0276 0.0154 -0.0710 0.0297 19 FE1 3d0 0.1331 0.1886 0.0354 -0.0062 0.1946 -0.0656 -0.1314 0.0091 0.3957 0.1365 20 FE1 3d1+ -0.0137 0.0686 -0.0071 0.0418 -0.0110 -0.0172 0.0029 -0.0965 -0.0035 0.0079 21 FE1 3d1+ 0.1228 -0.0612 -0.0111 -0.1635 0.0040 0.0923 0.0032 0.2060 0.0044 -0.0282 22 FE1 3d1+ 0.0574 -0.2785 0.0167 -0.0443 -0.0555 -0.0865 -0.0173 -0.3979 -0.0514 -0.0283 23 FE1 3d2+ -0.0594 0.0056 0.0065 0.0386 -0.0114 0.0211 0.0082 -0.1790 -0.0077 0.0115 24 FE1 3d2+ 0.0708 -0.0638 0.0031 -0.0471 0.0408 -0.0772 -0.0237 0.4303 0.0232 -0.0219 25 FE1 3d2+ -0.1089 -0.0798 0.0007 -0.0188 -0.1053 -0.0137 0.0020 -0.3371 -0.0502 -0.0124 26 FE1 4f0 -0.0186 -0.0180 -0.0326 -0.0185 -0.1024 0.0012 -0.0904 0.0157 0.2893 0.7469 27 FE1 4f1+ 0.0565 -0.0221 -0.0004 -0.0410 0.0276 0.0426 0.0031 0.0465 -0.0121 -0.0713 28 FE1 4f2+ -0.0297 0.0092 0.0011 0.0175 0.0017 -0.0339 -0.0043 0.0608 0.0034 -0.0012 29 FE1 4f3+ -0.0052 -0.0096 -0.0271 -0.0036 -0.0072 -0.0015 0.0151 0.0045 -0.0056 0.0994 30 FE2 1s 0.0012 0.0103 0.0870 -0.0099 -0.0179 -0.0107 0.1107 -0.0011 0.0351 -0.0274 31 FE2 1s 0.0063 0.0414 0.3428 -0.0359 -0.0684 -0.0395 0.4236 -0.0049 0.1185 -0.1233 32 FE2 1s -0.0101 -0.0320 -0.2360 0.0114 0.0339 0.0159 -0.2297 0.0052 0.0178 0.1429 33 FE2 1s -0.0405 -0.1536 -1.0286 0.1437 0.1911 0.1404 -0.8689 0.0001 -1.4697 -0.1735 34 FE2 1s 0.3196 0.4251 0.7773 -0.6366 -0.8612 -0.5169 2.0640 -0.0421 0.8950 -1.2281 35 FE2 1s 0.0262 0.0342 0.0274 -0.0232 -0.0053 -0.0194 0.0262 -0.0073 -0.0556 -0.0897 36 FE2 2px -0.0160 0.0219 -0.0034 0.0106 -0.0036 0.0143 0.0004 -0.0111 0.0005 -0.0033 37 FE2 2px -0.1555 0.2131 -0.0331 0.1132 -0.0374 0.1412 0.0033 -0.1210 0.0053 -0.0353 38 FE2 2px 0.1807 -0.2311 0.0362 -0.1294 0.0436 -0.1793 -0.0045 0.1405 -0.0071 0.0446 39 FE2 2px -0.2880 -0.0462 0.0279 -0.3134 0.1067 -0.3779 -0.0893 -0.3465 -0.0139 -0.0347 40 FE2 2px -0.0256 0.0282 -0.0001 0.2968 -0.0546 0.1850 0.0459 0.0997 0.0193 -0.0106 41 FE2 2pz -0.0014 -0.0007 0.0061 -0.0001 -0.0117 0.0042 -0.0461 0.0006 -0.0136 -0.0119 42 FE2 2pz -0.0144 -0.0092 0.0484 0.0006 -0.1154 0.0440 -0.4865 0.0063 -0.1438 -0.1302 43 FE2 2pz 0.0090 0.0000 -0.0956 0.0013 0.1367 -0.0491 0.5550 -0.0064 0.1815 0.1718 44 FE2 2pz 0.0410 0.0370 0.2599 -0.0797 -0.1018 -0.0721 0.5940 -0.0217 0.0724 -0.7002 45 FE2 2pz 0.0814 0.1089 0.2089 -0.1419 -0.3048 -0.0832 0.1829 -0.0017 -0.0783 -0.2753 46 FE2 3d0 -0.0434 -0.0618 -0.1777 -0.0009 -0.0415 0.0096 -0.1321 0.0041 0.2063 -0.0982 47 FE2 3d0 0.1034 0.1405 0.3907 -0.0016 0.1087 -0.0263 0.3111 -0.0132 -0.5143 0.1833 48 FE2 3d0 -0.0715 -0.0850 0.1047 0.1030 -0.0657 0.0889 0.0640 0.0133 0.2209 -0.2958 49 FE2 3d1+ 0.0715 0.0299 -0.0026 -0.0459 0.0114 0.0104 -0.0025 -0.0437 0.0044 -0.0168 50 FE2 3d1+ -0.2088 -0.0691 0.0098 0.3016 -0.0610 -0.0085 0.0182 0.1107 -0.0026 0.0400 51 FE2 3d1+ -0.2730 -0.0168 0.0109 -0.1819 0.0210 0.0025 -0.0487 -0.3029 -0.0337 -0.0482 52 FE2 3d2+ -0.0806 -0.0393 0.0044 -0.0387 0.0052 -0.0243 0.0031 0.0883 -0.0071 0.0264 53 FE2 3d2+ 0.1405 0.0832 -0.0079 0.2080 -0.0349 0.0713 -0.0008 -0.2039 0.0181 -0.0634 54 FE2 3d2+ -0.0133 0.0496 0.0051 0.0071 0.0218 -0.0590 0.0383 0.1947 0.0407 0.0324 55 FE2 4f0 -0.0027 -0.0035 -0.0169 -0.0015 -0.0088 0.0003 -0.0313 0.0009 0.0417 -0.0095 56 FE2 4f1+ 0.0402 -0.0115 -0.0006 -0.0213 0.0035 0.0275 0.0067 0.0064 0.0049 -0.0048 57 FE2 4f2+ 0.0288 -0.0198 0.0021 -0.0390 0.0050 0.0175 0.0020 0.0268 -0.0069 0.0145 58 FE2 4f3+ 0.0001 -0.0019 -0.0187 0.0002 0.0132 -0.0031 0.0371 0.0005 -0.0499 0.0200 59 H1 1s 0.2019 -0.1090 -0.0877 -0.0438 -0.0104 0.0193 -0.0966 0.0265 0.1080 -0.0259 60 H1 1s 0.1042 -0.0858 0.1192 -0.0176 -0.0387 0.0486 0.0252 0.0286 0.0125 0.0462 61 H23 1s -0.2018 0.0823 -0.1785 0.0369 -0.0214 -0.0069 -0.1804 -0.0303 0.2039 -0.0242 62 H23 1s -0.1065 0.1049 0.2137 0.0095 -0.0563 -0.0413 0.0087 -0.0165 0.0302 0.1558 63 O1 1s -0.1587 0.3277 0.1596 -0.3985 -0.0393 0.2844 0.1184 -0.0571 -0.1872 0.2366 64 O1 1s -0.0046 0.2068 0.0854 -0.4550 0.0113 0.3763 0.2008 -0.0985 -0.1965 0.3360 65 O1 2px 0.1528 -0.0331 -0.0005 -0.1010 -0.0004 0.0897 -0.0130 0.0135 0.0480 0.0491 66 O1 2px -0.4342 0.1666 0.0501 0.3073 -0.0142 -0.2162 0.0443 -0.0311 -0.1768 -0.1262 67 O1 2px 0.0114 0.1004 -0.3194 -0.0538 0.1185 -0.0825 0.0507 -0.0703 -0.0721 -0.0322 68 O1 2pz 0.0185 -0.0114 0.0445 -0.0350 0.0064 -0.0106 0.0522 0.0460 -0.0321 -0.0408 69 O1 2pz -0.0548 -0.0202 -0.0607 0.0850 0.0162 0.0387 -0.1218 -0.1799 0.0361 0.0637 70 O1 2pz 0.1014 0.1156 0.0182 -0.1189 -0.0609 -0.1263 0.2966 0.1601 0.2055 -0.0931 71 O1 3d0 -0.1610 0.0313 -0.2286 0.2916 0.0588 -0.5471 0.2697 -0.1074 -0.2863 0.1851 72 O1 3d1+ -0.0770 -0.1058 0.0428 -0.0724 0.0913 -0.0537 -0.0107 -0.0704 -0.0547 -0.1491 73 O1 3d2+ 0.4258 -0.2818 -0.3138 0.1362 0.0408 -0.2717 -0.0464 0.0239 0.1580 0.0317 74 O23 1s 0.0964 -0.3480 0.4538 0.3400 -0.2261 -0.2897 0.1732 0.0960 -0.3316 0.4268 75 O23 1s -0.0520 -0.2364 0.2871 0.4149 -0.1319 -0.4021 0.2983 0.1494 -0.3217 0.5901 76 O23 2px -0.0287 -0.0216 -0.0073 -0.1080 0.0063 0.1227 0.0180 -0.0222 -0.0582 -0.0378 77 O23 2px 0.0328 0.0087 -0.0350 0.2416 -0.0206 -0.2377 -0.0551 0.0404 0.1975 0.1176 78 O23 2px 0.1877 0.1132 0.2515 -0.2414 -0.1024 -0.0221 -0.0793 -0.2041 0.0276 0.1128 79 O23 2py 0.1864 -0.0312 -0.0197 -0.0480 0.0158 0.0328 0.0328 0.0249 -0.0786 -0.1132 80 O23 2py -0.5222 0.1588 -0.0577 0.2013 -0.0077 -0.1125 -0.1118 -0.0490 0.3059 0.3132 81 O23 2py -0.1048 0.0928 0.4972 0.0042 -0.1465 -0.0522 -0.1568 0.0383 0.0945 0.1015 82 O23 2pz 0.0354 0.0861 0.0800 0.0263 -0.0095 -0.0057 0.1157 -0.0523 -0.0573 -0.1043 83 O23 2pz -0.0115 -0.0782 -0.1289 -0.0411 0.0958 -0.0028 -0.2621 0.1916 0.0700 0.1944 84 O23 2pz 0.1129 0.1304 -0.0033 -0.3154 -0.3581 -0.2310 0.5646 -0.1778 0.2850 -0.2626 85 O23 3d2- -0.5897 0.2097 -0.5693 0.0537 0.1572 -0.0007 -0.0624 0.1358 0.2896 0.0045 86 O23 3d1- -0.0769 -0.0725 -0.0114 0.0121 -0.0835 0.0068 -0.0007 -0.6210 0.0932 0.2591 87 O23 3d0 0.0930 -0.1600 -0.4727 -0.2537 0.2622 0.4828 0.5996 0.1230 -0.4961 0.2725 88 O23 3d1+ -0.0072 -0.0575 0.0323 -0.2153 0.0651 -0.1411 -0.0168 0.9655 0.0213 0.1799 89 O23 3d2+ -0.1701 -0.0275 0.3425 0.3025 -0.1262 -0.5101 -0.0464 0.3048 -0.1226 -0.1527 90 N12 1s 0.0380 0.0895 -0.0682 -0.0382 -0.1876 -0.0142 0.0254 0.0082 -0.0250 -0.0099 91 N12 2px -0.0626 -0.1475 0.1064 0.0471 0.2717 0.0299 -0.0372 0.0202 0.0360 -0.0078 92 N12 2px 0.1828 0.3135 -0.2454 -0.1390 -0.5615 -0.0171 0.1307 0.1899 -0.0702 -0.1091 93 N12 2py -0.1144 -0.2424 0.1820 0.0910 0.4600 0.0547 -0.0600 -0.0484 0.0572 -0.0063 94 N12 2py 0.2227 0.4155 -0.4128 -0.2216 -1.0361 -0.1749 0.2093 -0.0599 -0.1682 -0.1883 95 N12 2pz -0.0931 -0.2159 0.1433 0.0719 0.3977 0.0439 -0.0450 -0.0110 0.0381 -0.0084 96 N12 2pz 0.1318 0.3349 -0.3131 -0.2046 -0.9795 -0.0593 0.2461 0.1655 -0.2743 -0.1774 97 N3 1s -0.0662 -0.1335 0.0040 -0.0248 -0.0679 0.0042 0.0058 -0.0010 -0.0095 -0.0032 98 N3 2px -0.1401 -0.2476 0.0044 -0.0413 -0.1143 0.0157 0.0143 -0.0088 -0.0209 -0.0037 99 N3 2px 0.1869 0.3873 0.0283 0.1092 0.2510 -0.0256 -0.0599 -0.0333 0.0212 0.0750 100 N3 2pz 0.2415 0.4721 -0.0175 0.0884 0.2177 -0.0359 -0.0205 0.0037 0.0244 -0.0110 101 N3 2pz -0.4345 -0.8418 0.0078 -0.1910 -0.5676 0.0418 0.1124 -0.1346 -0.1725 -0.1083 102 N45 1s -0.0062 0.0046 -0.0246 -0.1096 0.0412 -0.0565 -0.1462 -0.0293 -0.1348 0.0235 103 N45 2px 0.0111 -0.0074 0.0301 0.1603 -0.0595 0.0977 0.1890 0.0329 0.1914 -0.0457 104 N45 2px -0.0311 -0.0431 -0.1329 -0.3640 0.1287 -0.1165 -0.4979 -0.1757 -0.3963 0.0756 105 N45 2py 0.0001 -0.0218 0.0564 0.2559 -0.0993 0.1504 0.3363 0.0832 0.3314 -0.0660 106 N45 2py -0.0001 -0.0108 -0.2227 -0.4354 0.1976 -0.3005 -0.7818 -0.0588 -0.6291 0.1734 107 N45 2pz -0.0183 0.0057 -0.0704 -0.2013 0.0736 -0.1156 -0.3108 -0.0545 -0.2376 0.0346 108 N45 2pz 0.0240 -0.0135 0.1545 0.4951 -0.2092 0.2422 0.8087 0.2074 0.7861 -0.2686 109 N6 1s 0.0092 -0.0042 -0.0137 0.1285 -0.0231 0.0796 -0.0480 0.0305 -0.0599 0.0116 110 N6 2px 0.0181 -0.0147 -0.0342 0.3578 -0.0645 0.2434 -0.1197 0.0931 -0.1722 0.0406 111 N6 2px 0.0212 0.0399 0.1390 -0.7707 0.1353 -0.5349 0.3367 -0.1660 0.3505 -0.0904 112 N6 2pz 0.0202 -0.0115 -0.0388 0.2529 -0.0464 0.1731 -0.1128 0.0605 -0.1103 0.0158 113 N6 2pz -0.0589 -0.0142 0.0829 -0.5506 0.0756 -0.3289 0.2664 -0.2094 0.3368 -0.1488 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0271 -0.0199 -0.1901 0.0385 -0.0143 -0.0960 -0.3696 0.0181 0.0179 -0.0739 2 FE1 1s -0.1105 -0.0824 -0.8119 0.1637 -0.0606 -0.3983 -1.6047 0.0791 0.0784 -0.3225 3 FE1 1s 0.0835 0.0630 0.7219 -0.1428 0.0515 0.2892 1.4631 -0.0730 -0.0721 0.2942 4 FE1 1s -0.0123 0.0330 -0.1779 0.0328 -0.0030 0.4883 -0.2759 -0.0131 -0.0123 0.0963 5 FE1 1s -0.0634 0.0857 -1.3057 0.1381 -0.0368 -0.1272 1.2775 -0.2544 -0.0584 0.9566 6 FE1 1s -0.0104 -0.0093 -0.0873 0.0218 -0.0067 0.0270 0.0832 -0.0215 -0.0110 0.0821 7 FE1 2px -0.0064 -0.0609 0.0140 0.0406 -0.0177 -0.0033 0.0010 0.0008 -0.0054 -0.0013 8 FE1 2px -0.0682 -0.6915 0.1674 0.4939 -0.2108 -0.0399 0.0100 0.0174 -0.0629 -0.0134 9 FE1 2px 0.0916 0.8504 -0.2161 -0.6382 0.2885 0.0531 -0.0139 -0.0135 0.0908 0.0218 10 FE1 2px -0.0076 -0.1689 0.1842 0.5936 -0.1819 -0.0308 -0.0235 -0.2408 -0.2605 -0.1277 11 FE1 2px -0.0959 -0.0325 0.0078 0.0453 0.0273 -0.0044 0.0133 -0.0552 -0.0117 -0.0141 12 FE1 2pz 0.0047 0.0003 0.0325 -0.0033 -0.0002 0.0470 -0.0315 0.0028 0.0001 -0.0057 13 FE1 2pz 0.0516 0.0050 0.4026 -0.0421 -0.0017 0.5697 -0.3737 0.0355 0.0022 -0.0745 14 FE1 2pz -0.0615 -0.0012 -0.5239 0.0541 0.0030 -0.7507 0.5455 -0.0516 -0.0041 0.1129 15 FE1 2pz 0.0130 -0.0593 0.6595 -0.0996 0.0043 0.4644 -1.3674 0.1719 0.0695 -0.5680 16 FE1 2pz 0.0295 0.0084 0.2745 -0.0403 0.0115 -0.1122 -0.2405 0.0692 0.0240 -0.2649 17 FE1 3d0 0.0033 -0.0033 0.0355 -0.0033 0.0007 0.0404 -0.0284 0.0052 -0.0011 -0.0169 18 FE1 3d0 -0.0013 0.0188 -0.1519 0.0145 -0.0025 -0.0861 0.1114 -0.0302 -0.0039 0.1067 19 FE1 3d0 0.0071 -0.0647 -0.0575 0.0913 -0.0189 -0.0307 0.3691 -0.0203 -0.0309 0.0559 20 FE1 3d1+ 0.0656 0.0642 -0.0082 -0.0349 0.0157 0.0099 -0.0104 -0.0091 -0.0165 -0.0091 21 FE1 3d1+ -0.1505 -0.2777 0.0320 0.0943 -0.0822 -0.0223 0.0204 0.0574 0.0696 0.0357 22 FE1 3d1+ 0.0620 -0.1110 -0.0036 -0.1154 0.0682 0.0658 -0.0941 0.1049 0.0405 0.0070 23 FE1 3d2+ 0.1199 -0.0991 0.0112 0.0426 0.0036 -0.0023 -0.0038 -0.0035 0.0022 -0.0035 24 FE1 3d2+ -0.2945 0.3207 -0.0356 -0.1130 0.0160 0.0030 0.0180 -0.0115 -0.0240 0.0026 25 FE1 3d2+ 0.1336 -0.0955 0.0129 -0.0122 -0.0220 0.0298 -0.0548 -0.0780 -0.0304 -0.0477 26 FE1 4f0 -0.0639 -0.0355 0.4218 -0.1384 0.0515 0.2693 0.0212 0.0249 0.0033 -0.0867 27 FE1 4f1+ -0.0375 -0.5653 -0.1988 -0.6287 0.4186 0.0419 0.0171 -0.1079 -0.0848 -0.0496 28 FE1 4f2+ -0.0739 0.2442 -0.0124 -0.0547 0.0043 0.0159 -0.0260 -0.3084 -0.2653 -0.1735 29 FE1 4f3+ -0.0177 -0.0174 -0.0989 0.0209 -0.0086 -0.0535 -0.2190 -0.0407 -0.0260 0.1464 30 FE2 1s 0.0018 0.0049 0.1374 -0.0479 0.0171 -0.1959 0.1001 0.0112 0.0182 -0.0718 31 FE2 1s 0.0081 0.0200 0.5679 -0.1966 0.0705 -0.8176 0.4315 0.0510 0.0795 -0.3190 32 FE2 1s -0.0084 -0.0149 -0.4403 0.1453 -0.0525 0.6356 -0.3917 -0.0569 -0.0751 0.3205 33 FE2 1s -0.0136 0.0120 -0.1676 0.1027 -0.0342 0.6190 -0.0222 0.0331 0.0126 -0.1016 34 FE2 1s 0.0822 -0.0797 1.3155 -0.1717 0.0498 -0.3301 -1.1090 0.2741 0.0801 -1.0625 35 FE2 1s 0.0087 0.0048 0.1159 -0.0255 0.0055 0.0340 -0.1295 0.0212 0.0095 -0.0748 36 FE2 2px -0.0211 -0.0171 -0.0029 -0.0347 -0.0582 0.0001 0.0012 0.0356 0.0198 0.0130 37 FE2 2px -0.2315 -0.1863 -0.0339 -0.4027 -0.6873 0.0014 0.0141 0.4246 0.2357 0.1545 38 FE2 2px 0.2886 0.2370 0.0418 0.4970 0.8437 -0.0018 -0.0178 -0.5628 -0.3132 -0.2041 39 FE2 2px -0.2927 0.0112 -0.0611 -0.3322 -0.1711 0.0181 0.0035 0.6030 0.3226 0.2142 40 FE2 2px -0.0583 0.0183 -0.0132 -0.0662 -0.0034 0.0032 -0.0008 0.0135 0.0035 0.0035 41 FE2 2pz 0.0035 0.0010 0.0224 -0.0084 0.0027 -0.0564 -0.0083 0.0044 0.0048 -0.0236 42 FE2 2pz 0.0391 0.0123 0.2620 -0.0986 0.0321 -0.6585 -0.0953 0.0509 0.0571 -0.2750 43 FE2 2pz -0.0471 -0.0133 -0.3172 0.1166 -0.0382 0.8207 0.1402 -0.0745 -0.0755 0.3826 44 FE2 2pz 0.0623 0.0071 0.2759 -0.0310 -0.0067 -0.1941 -0.6703 0.2022 0.0907 -0.7205 45 FE2 2pz 0.0195 -0.0248 0.4066 -0.0555 0.0128 0.0984 -0.4129 0.0731 0.0233 -0.2747 46 FE2 3d0 0.0329 0.0069 -0.0657 0.0126 -0.0043 -0.0105 -0.0156 -0.0146 -0.0034 0.0482 47 FE2 3d0 -0.0758 -0.0183 0.2005 -0.0335 0.0091 0.0748 -0.0081 0.0472 0.0105 -0.1512 48 FE2 3d0 0.0682 0.0242 -0.0169 0.0011 0.0010 0.0673 -0.2668 0.0376 0.0272 -0.1580 49 FE2 3d1+ -0.1326 -0.0275 0.0019 -0.0362 -0.0642 0.0012 0.0013 0.0116 -0.0157 0.0006 50 FE2 3d1+ 0.3071 0.1305 -0.0066 0.1252 0.2778 -0.0048 -0.0025 -0.0469 0.0233 -0.0083 51 FE2 3d1+ -0.2929 -0.0056 -0.0011 -0.0751 0.1177 0.0343 -0.0435 0.1154 0.0064 0.0190 52 FE2 3d2+ 0.2341 0.0023 -0.0175 -0.0552 -0.0727 0.0009 0.0012 0.0319 0.0571 0.0181 53 FE2 3d2+ -0.5681 0.0375 0.0437 0.1603 0.2581 -0.0006 -0.0078 -0.0963 -0.1621 -0.0537 54 FE2 3d2+ 0.3014 -0.0559 -0.0483 -0.0900 -0.0710 -0.0279 0.0461 0.1113 0.1681 0.0715 55 FE2 4f0 0.0021 0.0049 -0.3082 0.1000 -0.0174 0.1902 0.4616 -0.0251 -0.0532 0.1389 56 FE2 4f1+ -0.0470 -0.0690 0.0013 -0.0467 -0.2871 0.0318 0.0205 -0.7603 0.5310 -0.1122 57 FE2 4f2+ 0.1344 -0.0471 -0.0053 -0.1497 -0.4627 -0.0186 0.0008 -0.2253 -0.7231 -0.1564 58 FE2 4f3+ -0.0027 0.0046 0.2363 -0.0755 0.0372 -0.1861 -0.1651 -0.2454 -0.1329 0.8558 59 H1 1s -0.0685 -0.0410 0.0143 0.0156 -0.0521 -0.0340 -0.0145 0.0311 0.0063 0.0154 60 H1 1s -0.0499 -0.0826 0.0502 -0.1227 0.0192 0.0763 -0.0939 -0.1063 0.0168 -0.0126 61 H23 1s 0.0932 0.0438 -0.0094 -0.0302 0.0550 -0.0540 -0.0376 -0.0388 -0.0054 0.0014 62 H23 1s 0.0271 0.0524 0.1684 0.0677 -0.0062 0.0769 -0.1236 0.0969 -0.0238 0.0599 63 O1 1s 0.1814 -0.3545 0.0499 -0.0244 -0.2680 -0.2755 -0.0104 0.0976 0.0802 0.0237 64 O1 1s 0.3045 -0.4603 0.1008 -0.0596 -0.3172 -0.2906 -0.0567 0.0775 0.0752 0.0777 65 O1 2px -0.0193 -0.1067 0.0262 -0.0197 -0.0911 -0.1122 -0.0335 0.0285 0.0261 0.0014 66 O1 2px 0.0617 0.3696 -0.1095 0.0998 0.2747 0.1970 0.1390 -0.0446 -0.0774 -0.0601 67 O1 2px 0.1176 0.1248 -0.0797 0.0712 0.0638 0.0106 0.0958 -0.0114 -0.0562 0.0145 68 O1 2pz 0.0297 0.0537 0.1152 -0.0571 -0.0584 -0.0030 -0.0083 -0.0155 -0.0016 -0.0443 69 O1 2pz -0.0843 -0.1527 -0.2050 0.1004 0.1708 0.0084 0.0130 0.1092 0.0657 0.0818 70 O1 2pz 0.0467 0.0660 0.1106 -0.1802 -0.0889 -0.0898 0.0689 0.1456 0.0851 0.0136 71 O1 3d0 0.2868 -0.1237 -0.0380 -0.0602 -0.0309 -0.1079 0.0814 -0.0228 0.0508 -0.0595 72 O1 3d1+ -0.0004 0.2949 0.2278 -0.4309 -0.1953 -0.0212 0.1299 0.1116 0.0859 -0.0084 73 O1 3d2+ -0.0458 -0.1798 0.0184 0.0392 -0.1865 -0.2211 -0.0230 0.1262 0.0472 -0.0122 74 O23 1s -0.2853 0.2864 0.0249 -0.0181 0.2914 -0.5283 -0.0279 -0.1137 -0.0630 -0.0689 75 O23 1s -0.4404 0.3560 0.1363 -0.0125 0.3484 -0.5615 -0.1139 -0.1384 -0.0850 0.0334 76 O23 2px 0.1325 -0.0917 -0.0012 0.0430 -0.1075 0.1036 0.0407 0.0661 0.0322 0.0310 77 O23 2px -0.2583 0.2453 0.0524 -0.1084 0.2790 -0.1762 -0.1580 -0.1677 -0.0832 -0.0204 78 O23 2px 0.4688 -0.0144 0.0520 -0.0857 0.0074 -0.0206 -0.0908 0.0007 0.0311 -0.0144 79 O23 2py -0.0841 -0.0572 -0.0229 -0.0017 -0.0592 0.1998 0.0490 -0.0008 -0.0032 0.0137 80 O23 2py 0.1893 0.2357 0.1520 0.0290 0.1992 -0.3612 -0.2149 -0.0087 -0.0375 0.0591 81 O23 2py -0.1671 0.1296 0.1539 0.0109 0.0946 -0.0233 -0.1673 0.0074 -0.0525 -0.0462 82 O23 2pz -0.0178 -0.0331 0.2432 -0.0392 0.0925 0.0012 -0.0313 0.0421 0.0149 -0.0690 83 O23 2pz 0.0629 0.0980 -0.4160 0.0893 -0.2427 -0.0029 0.0612 -0.1313 -0.0800 0.0381 84 O23 2pz -0.0541 -0.1520 0.4103 0.1681 0.1069 -0.0775 -0.0671 -0.1120 -0.1137 -0.1956 85 O23 3d2- -0.4283 0.1792 -0.0607 -0.1090 0.1826 -0.3360 -0.0723 -0.1183 -0.0632 -0.1299 86 O23 3d1- -0.2352 0.0988 -0.5637 -0.0466 -0.2225 0.0823 -0.2300 -0.0057 -0.0358 0.0838 87 O23 3d0 -0.3990 0.1124 -0.0237 0.0620 0.0369 -0.2322 0.1679 0.0636 -0.0255 -0.1097 88 O23 3d1+ 0.2484 0.3130 -0.4052 -0.3034 -0.1552 0.0717 -0.1476 0.1714 0.1862 0.1289 89 O23 3d2+ -0.8376 -0.0655 0.0341 -0.0111 -0.0863 0.1945 0.0565 -0.0044 -0.1010 0.0494 90 N12 1s -0.0016 0.0285 -0.0128 -0.0192 0.0077 -0.0003 0.0125 -0.0049 0.0010 0.0026 91 N12 2px -0.0192 -0.0669 0.0311 0.0516 -0.0255 0.0111 -0.0443 0.0051 -0.0066 -0.0154 92 N12 2px -0.0662 0.0498 0.0476 0.0095 0.0276 0.0960 -0.1452 0.0022 0.0009 -0.0559 93 N12 2py 0.0289 -0.1039 0.0458 0.0677 -0.0263 0.0233 -0.0807 0.0138 0.0013 -0.0235 94 N12 2py 0.0542 -0.0435 0.1147 0.0260 -0.0251 0.2035 -0.3150 0.0228 -0.0109 -0.1193 95 N12 2pz 0.0010 -0.0882 0.0385 0.0511 -0.0242 0.0382 -0.1041 0.0143 0.0033 -0.0248 96 N12 2pz -0.0151 0.0241 0.0915 -0.0131 -0.0044 0.1200 -0.3095 -0.0030 -0.0019 -0.0625 97 N3 1s -0.0035 -0.0241 -0.0011 0.0132 -0.0043 -0.0059 0.0146 0.0027 -0.0006 0.0039 98 N3 2px 0.0017 -0.0412 0.0047 0.0357 -0.0136 -0.0030 0.0104 -0.0014 -0.0070 0.0015 99 N3 2px 0.0266 0.0061 -0.0204 0.0531 -0.0194 -0.0684 0.0847 -0.0328 -0.0272 0.0333 100 N3 2pz 0.0083 0.1366 -0.0078 -0.0883 0.0341 0.0428 -0.0853 -0.0006 0.0072 -0.0207 101 N3 2pz -0.0259 -0.0207 0.0198 -0.0657 0.0218 0.0635 -0.1350 0.0270 0.0250 -0.0164 102 N45 1s -0.0137 0.0018 0.0040 0.0098 0.0188 0.0159 -0.0014 -0.0052 -0.0018 -0.0093 103 N45 2px -0.0240 -0.0131 -0.0184 -0.0291 -0.0541 -0.0151 0.0120 0.0365 0.0180 0.0252 104 N45 2px -0.1903 0.0347 -0.0261 0.0056 0.0359 0.1372 0.0369 -0.0338 -0.0368 0.0330 105 N45 2py 0.0741 -0.0124 -0.0337 -0.0433 -0.0770 -0.0258 0.0184 0.0338 0.0209 0.0335 106 N45 2py 0.0490 -0.0222 -0.0651 -0.0035 -0.0624 0.2034 0.1055 0.0596 0.0573 0.1166 107 N45 2pz -0.0130 0.0158 0.0068 0.0351 0.0605 0.0035 -0.0231 -0.0214 -0.0118 -0.0291 108 N45 2pz 0.1660 0.0194 0.0032 0.0195 0.0081 -0.1663 -0.1034 -0.0284 -0.0225 -0.0974 109 N6 1s 0.0096 -0.0039 0.0020 -0.0067 -0.0175 0.0062 -0.0008 0.0070 0.0033 -0.0018 110 N6 2px 0.0377 -0.0235 0.0107 -0.0541 -0.0874 0.0134 -0.0097 0.0530 0.0292 0.0066 111 N6 2px -0.0359 0.0039 0.0198 -0.0423 -0.0356 -0.1207 -0.0442 0.0842 0.0462 -0.0158 112 N6 2pz 0.0115 -0.0192 0.0005 -0.0310 -0.0596 0.0006 -0.0097 0.0269 0.0157 -0.0018 113 N6 2pz -0.1014 0.0027 0.0013 -0.0363 -0.0053 -0.0624 -0.0641 0.0608 0.0358 -0.0264 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0013 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2331 0.0285 0.1739 0.0915 -0.0046 0.0059 0.0321 0.0011 -0.1309 -0.0580 2 FE1 1s -1.0401 0.1268 0.7697 0.4134 -0.0309 0.0334 0.1914 0.0061 -0.7132 -0.3153 3 FE1 1s 1.0464 -0.1261 -0.7415 -0.4238 0.0781 -0.0606 -0.3936 -0.0091 1.0328 0.4347 4 FE1 1s -0.6193 0.0759 0.4346 0.4880 -0.1722 0.1482 1.4669 0.2143 -1.4305 -0.9157 5 FE1 1s 0.0342 -0.0462 -1.0361 1.8582 -1.2825 0.4439 2.3863 -0.4889 -2.1078 0.0737 6 FE1 1s -0.0036 0.0116 -0.0612 0.1670 0.0363 -0.0169 0.0242 -0.0015 0.0225 -0.0351 7 FE1 2px 0.0028 0.0191 -0.0002 0.0001 0.0110 0.0062 0.0033 -0.0061 -0.0026 0.0032 8 FE1 2px 0.0332 0.2312 -0.0013 0.0025 0.1423 0.0809 0.0740 -0.1033 -0.0712 0.0832 9 FE1 2px -0.0486 -0.3239 0.0033 -0.0027 -0.2844 -0.1462 -0.1492 0.1833 0.1526 -0.1353 10 FE1 2px 0.0798 0.3914 -0.0136 -0.0047 1.4290 0.3518 0.6641 -0.0079 -0.9455 0.0669 11 FE1 2px -0.0120 -0.0296 -0.0029 -0.0043 -0.1221 0.1436 0.0696 -0.1469 -0.0946 0.2202 12 FE1 2pz -0.0026 -0.0010 0.0173 -0.0035 0.0009 -0.0003 -0.0003 0.0010 0.0060 0.0012 13 FE1 2pz -0.0409 -0.0111 0.2165 -0.0449 0.0093 -0.0039 -0.0087 0.0220 0.1048 0.0094 14 FE1 2pz 0.0458 0.0167 -0.3165 0.0809 -0.0317 0.0140 0.0606 -0.0410 -0.2626 -0.0402 15 FE1 2pz 0.0319 -0.0350 0.7502 -0.6911 0.3841 -0.2019 -1.5981 0.0453 1.8239 0.6387 16 FE1 2pz 0.0281 -0.0102 0.2293 -0.6494 0.1246 -0.0399 -0.3433 0.1052 0.3424 0.0618 17 FE1 3d0 0.0023 0.0018 0.0431 -0.0288 0.0503 -0.0207 -0.1097 0.0030 0.0947 0.0179 18 FE1 3d0 -0.0161 -0.0050 -0.1617 0.1667 -0.1943 0.0857 0.5197 -0.0084 -0.4384 -0.1152 19 FE1 3d0 0.0054 0.0570 -0.2067 0.0484 0.4340 -0.1418 -0.5896 0.0055 0.3202 -0.0114 20 FE1 3d1+ 0.0075 0.0215 0.0045 -0.0015 0.2002 -0.0223 0.0497 0.0159 -0.0587 0.0066 21 FE1 3d1+ -0.0271 -0.0566 -0.0035 0.0057 -0.8063 0.1196 -0.2330 -0.2006 0.3075 0.0641 22 FE1 3d1+ -0.0390 -0.0224 0.0694 0.0214 0.2368 -0.2053 -0.0953 0.0635 0.2278 0.2477 23 FE1 3d2+ 0.0008 0.0386 0.0062 0.0048 -0.1548 0.0133 -0.0132 0.0097 -0.0044 0.0447 24 FE1 3d2+ 0.0063 -0.1000 -0.0249 -0.0173 0.6167 -0.0926 0.0802 0.0342 -0.0371 -0.2283 25 FE1 3d2+ -0.0484 0.0617 0.0632 0.0398 -0.7428 0.7740 0.1712 -0.0858 -0.4264 0.7134 26 FE1 4f0 -0.0567 -0.0024 0.0819 -0.1121 -0.0192 0.0074 0.0274 0.0035 -0.0129 0.0114 27 FE1 4f1+ 0.0181 0.0702 -0.0090 -0.0051 0.0854 -0.0103 0.0182 0.0707 -0.0352 -0.0575 28 FE1 4f2+ 0.1423 0.8158 0.0114 0.0164 -0.1419 -0.0170 -0.0337 -0.0378 0.0637 0.0131 29 FE1 4f3+ 0.8325 -0.1480 0.4076 -0.0514 -0.0320 0.0114 0.0439 -0.0044 -0.0743 -0.0125 30 FE2 1s -0.0119 -0.0061 0.1955 0.3911 0.0273 -0.0130 -0.1490 -0.0076 0.0598 0.0614 31 FE2 1s -0.0480 -0.0269 0.8533 1.7257 0.1316 -0.0645 -0.7715 -0.0364 0.3373 0.3372 32 FE2 1s 0.0282 0.0275 -0.7940 -1.6468 -0.1546 0.0785 0.9493 0.0269 -0.5637 -0.4895 33 FE2 1s 0.1263 -0.0480 0.3587 0.8456 0.0678 -0.0484 -0.9756 0.1104 1.3398 0.8800 34 FE2 1s 0.0025 0.0354 0.8289 -2.3537 1.1212 -0.4018 -1.9922 0.3658 2.0712 0.1430 35 FE2 1s 0.0024 -0.0103 0.0798 -0.0902 0.0010 0.0038 -0.1171 0.0081 -0.0057 -0.0065 36 FE2 2px 0.0029 0.0200 0.0011 -0.0002 -0.0096 -0.0114 -0.0016 -0.0025 0.0029 -0.0002 37 FE2 2px 0.0364 0.2459 0.0129 -0.0029 -0.1228 -0.2058 -0.0175 -0.0496 0.0342 -0.0156 38 FE2 2px -0.0470 -0.3190 -0.0171 0.0026 0.2102 0.3860 0.0401 0.0474 -0.0717 0.0563 39 FE2 2px 0.0338 0.1669 0.0084 0.0047 -0.4494 -1.7316 -0.3087 0.9379 0.3366 -0.7385 40 FE2 2px 0.0018 -0.0155 -0.0018 -0.0068 -0.0096 -0.0506 -0.0687 -0.1222 0.0749 -0.0583 41 FE2 2pz -0.0064 0.0008 0.0154 -0.0454 0.0018 -0.0009 -0.0069 -0.0004 0.0016 0.0017 42 FE2 2pz -0.0777 0.0099 0.1876 -0.5627 0.0199 -0.0111 -0.1256 -0.0093 0.0211 0.0331 43 FE2 2pz 0.0990 -0.0130 -0.2477 0.7938 -0.0421 0.0233 0.2547 0.0126 -0.0948 -0.0907 44 FE2 2pz 0.0351 -0.0181 0.4157 -1.7241 0.2124 -0.1381 -0.9679 0.1347 1.7414 0.8225 45 FE2 2pz 0.0066 -0.0022 0.2582 -0.3421 0.3019 -0.1064 -0.6348 0.0795 0.4761 -0.0233 46 FE2 3d0 -0.0006 0.0016 -0.0555 0.0853 -0.0108 0.0060 0.0158 -0.0140 -0.1037 -0.0347 47 FE2 3d0 0.0192 -0.0084 0.1925 -0.2631 0.0573 -0.0288 -0.1000 0.0627 0.5010 0.1589 48 FE2 3d0 -0.0383 -0.0063 -0.0993 -0.3053 -0.1109 0.0044 -0.2074 -0.1734 -0.5631 0.1328 49 FE2 3d1+ -0.0006 0.0054 0.0020 -0.0004 0.0232 0.2439 -0.0139 -0.0556 0.0210 0.0050 50 FE2 3d1+ 0.0006 -0.0463 -0.0087 -0.0004 -0.0521 -0.9877 0.0466 0.3956 -0.1048 -0.1179 51 FE2 3d1+ -0.0353 -0.0569 0.0466 0.0173 -0.1804 0.4770 -0.2450 0.3762 0.3721 -0.5851 52 FE2 3d2+ 0.0092 0.0515 0.0000 0.0015 0.0451 0.1198 -0.0118 0.0135 0.0086 0.0387 53 FE2 3d2+ -0.0277 -0.1592 0.0015 -0.0034 -0.1280 -0.5186 0.0454 0.0563 -0.0482 -0.2018 54 FE2 3d2+ 0.0277 0.0625 -0.0317 -0.0126 -0.1976 0.2764 -0.2779 0.3914 0.2117 0.3754 55 FE2 4f0 -0.2633 0.0576 0.6943 -0.2184 0.0221 -0.0084 -0.0406 -0.0057 0.0040 -0.0035 56 FE2 4f1+ -0.0221 -0.1121 0.0098 -0.0149 0.0007 -0.0618 -0.0046 0.0871 -0.0066 -0.0586 57 FE2 4f2+ -0.0605 -0.3274 -0.0129 0.0061 -0.0402 -0.1011 -0.0122 0.0884 -0.0013 -0.0271 58 FE2 4f3+ -0.1900 0.0760 0.0081 -0.0496 0.0083 -0.0038 -0.0194 0.0021 0.0433 0.0248 59 H1 1s 0.0054 0.0274 0.0041 0.0097 -0.0408 -0.0167 -0.4607 -0.8558 -0.2448 -0.5876 60 H1 1s 0.0035 -0.1011 -0.0029 0.0354 0.1351 -0.3239 -0.1719 -0.7989 0.0567 1.3798 61 H23 1s 0.0030 -0.0273 0.0059 0.0157 0.0896 -0.0174 -1.0528 0.5972 -0.9377 0.5027 62 H23 1s 0.0835 0.0867 -0.0410 0.0895 -0.0666 0.2643 -0.6604 0.6480 0.0207 -1.4114 63 O1 1s 0.0129 0.1006 0.0412 0.0167 -0.3338 0.5960 -0.0958 -0.0315 0.4241 -0.1064 64 O1 1s 0.0578 0.0380 0.0393 0.0401 -0.4906 0.9502 -0.2039 -0.0750 0.7980 -0.3455 65 O1 2px -0.0031 0.0264 0.0346 0.0236 -0.0032 0.0089 -0.1568 -0.3767 0.0275 0.2488 66 O1 2px -0.0319 -0.0251 -0.0685 -0.0868 0.2359 -0.2799 0.7160 1.5081 -0.1463 -0.6938 67 O1 2px 0.0259 -0.0358 -0.0506 -0.1143 0.3767 -0.2636 -0.0106 0.3856 0.0703 -0.4430 68 O1 2pz -0.0120 0.0227 0.0595 -0.0612 0.1212 0.1636 0.1134 -0.1270 -0.2412 -0.0322 69 O1 2pz 0.0532 -0.0978 -0.0836 0.1082 -0.5502 -0.6853 -0.5310 0.4191 0.9390 0.1085 70 O1 2pz 0.0353 0.0454 -0.0076 -0.2312 0.1205 -0.6699 -0.6532 0.0635 0.5048 -0.3706 71 O1 3d0 -0.0192 0.0051 -0.0261 -0.0816 -0.0615 0.0485 -0.1567 -0.3610 -0.0378 -0.0948 72 O1 3d1+ 0.0300 0.0309 0.1248 0.0106 0.3894 0.3286 0.1626 -0.0373 -0.1697 -0.0226 73 O1 3d2+ -0.0350 0.1200 0.0749 0.0716 -0.1370 0.2424 0.2221 0.4772 0.1776 0.1437 74 O23 1s 0.0233 -0.0702 0.0485 0.0173 0.5703 -0.6684 0.4117 0.1260 0.1849 -0.0446 75 O23 1s 0.1609 -0.0155 0.0337 0.0601 0.8937 -1.0756 0.7010 0.2481 0.2941 0.0211 76 O23 2px 0.0242 0.1038 -0.0299 -0.0140 0.0841 -0.1044 0.2099 -0.0649 0.1171 -0.0775 77 O23 2px 0.0010 -0.2361 0.0529 0.0651 -0.1124 0.1605 -0.7721 0.3061 -0.4376 0.2149 78 O23 2px -0.0246 -0.0521 0.0507 0.1440 -0.2308 0.4138 -0.1000 0.3719 0.1376 0.1032 79 O23 2py -0.0065 -0.0327 -0.0462 -0.0443 -0.1227 0.1095 0.2746 -0.3133 0.1224 0.4024 80 O23 2py 0.1280 0.0902 0.0675 0.1482 0.5917 -0.5601 -1.0959 1.2107 -0.6244 -1.2499 81 O23 2py -0.0097 -0.0336 0.0552 0.1848 0.4520 -0.5080 0.0278 0.1026 -0.0570 -0.5577 82 O23 2pz -0.0457 -0.0312 0.1323 -0.1189 -0.1899 -0.1273 0.0017 0.0903 -0.1945 -0.0719 83 O23 2pz 0.1916 0.0974 -0.2119 0.1984 0.8167 0.5467 -0.1888 -0.3104 0.7527 0.4222 84 O23 2pz -0.0628 0.0280 0.1521 -0.3892 0.7325 0.4081 -0.7836 0.1128 0.4514 0.3830 85 O23 3d2- -0.1313 -0.2409 0.1295 0.1130 0.0388 -0.1087 0.5403 -0.3491 0.4369 -0.0736 86 O23 3d1- -0.0039 0.0787 -0.2207 -0.0427 0.5073 0.3367 -0.1155 -0.0540 0.1276 0.1667 87 O23 3d0 -0.0330 0.0070 -0.0648 -0.1656 0.0556 -0.0558 -0.3011 0.2635 -0.3581 0.1111 88 O23 3d1+ -0.0260 -0.0277 -0.1093 -0.0160 0.0061 0.0139 -0.1116 0.0085 0.1199 0.0666 89 O23 3d2+ 0.0154 -0.1927 -0.0816 -0.0680 -0.1314 0.2479 -0.3675 0.0777 -0.1457 0.1188 90 N12 1s -0.0064 -0.0085 -0.0055 0.0082 -0.0222 0.0182 0.0166 0.0005 -0.0017 0.0143 91 N12 2px -0.0142 0.0315 0.0344 -0.0068 0.0465 0.0237 0.1595 -0.0120 -0.2676 0.1026 92 N12 2px -0.0634 -0.0277 0.0811 -0.0248 0.0504 -0.1187 -0.1345 0.0469 0.1312 -0.1356 93 N12 2py -0.0278 0.0345 0.0612 -0.0122 0.0368 -0.0333 0.0966 -0.0012 -0.0753 -0.1470 94 N12 2py -0.1356 0.0640 0.1979 -0.0147 0.0760 0.1323 -0.1199 0.0404 0.0652 0.1373 95 N12 2pz -0.0230 0.0244 0.0545 -0.0084 0.0503 -0.0338 -0.2016 -0.0457 0.2360 0.1175 96 N12 2pz -0.0921 0.0284 0.1704 0.0313 0.0277 0.0729 0.0740 0.0314 -0.0099 -0.0862 97 N3 1s 0.0004 0.0084 -0.0062 0.0038 0.0051 -0.0109 0.0255 -0.0067 -0.0142 -0.0013 98 N3 2px 0.0087 0.0243 -0.0133 0.0034 0.1312 -0.0595 -0.0740 0.0700 0.0998 -0.1529 99 N3 2px 0.0488 0.0193 -0.0695 0.0299 -0.0520 0.0892 0.0858 0.0445 -0.1395 -0.0510 100 N3 2pz -0.0355 -0.0483 0.0490 -0.0070 -0.0781 0.0317 -0.0535 0.0573 0.0089 -0.0597 101 N3 2pz -0.0712 -0.0210 0.0892 0.0270 -0.0833 -0.0653 0.0906 -0.0074 0.0016 -0.0235 102 N45 1s -0.0025 -0.0071 0.0067 0.0113 -0.0116 0.0165 -0.0056 0.0070 0.0079 0.0170 103 N45 2px 0.0070 0.0220 -0.0026 0.0364 -0.0040 -0.1002 -0.0291 0.1254 0.0712 0.0597 104 N45 2px -0.0146 -0.0377 -0.0037 0.3035 0.0204 0.1982 -0.0110 0.0033 -0.0697 -0.2013 105 N45 2py 0.0110 0.0323 -0.0047 0.0645 0.0141 -0.0455 0.0269 -0.0701 0.0517 -0.0377 106 N45 2py 0.0136 0.0447 -0.0443 0.5145 -0.1157 -0.0576 -0.0450 0.1089 -0.2512 0.1031 107 N45 2pz -0.0085 -0.0225 0.0026 -0.0695 -0.0055 0.0350 -0.0224 0.1125 0.1546 -0.0193 108 N45 2pz -0.0240 -0.0007 -0.0961 -0.5106 0.1059 -0.0071 -0.0093 -0.1330 -0.2762 0.0788 109 N6 1s 0.0012 0.0065 0.0034 0.0043 0.0131 -0.0121 0.0048 -0.0058 0.0038 -0.0098 110 N6 2px 0.0034 0.0383 0.0051 -0.0377 0.0076 -0.0789 0.0180 -0.0112 -0.0535 -0.0775 111 N6 2px 0.0092 0.0317 0.0050 -0.3004 0.0016 0.0021 -0.0859 0.1891 0.2168 -0.0269 112 N6 2pz 0.0018 0.0228 0.0035 -0.0347 0.0053 -0.0362 0.0232 -0.0928 0.0391 0.1242 113 N6 2pz -0.0208 0.0153 -0.0293 -0.2344 -0.1320 -0.0131 -0.0562 0.0503 -0.0677 -0.0334 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0651 0.0221 -0.0545 0.1613 -0.0375 -0.0368 -0.0223 0.0579 -0.1345 -0.0502 2 FE1 1s 0.3566 0.1196 -0.3122 0.8929 -0.2134 -0.2217 -0.1308 0.3477 -0.8225 -0.3113 3 FE1 1s -0.5070 -0.1533 0.5134 -1.1987 0.3077 0.3888 0.1878 -0.5354 1.2431 0.5137 4 FE1 1s 0.8467 0.4255 -1.3059 3.0601 -0.8918 -1.1901 -0.7497 1.5445 -4.5147 -0.9785 5 FE1 1s 1.2601 -0.5303 0.2616 2.6012 1.7043 -0.3129 1.5972 -1.0270 -0.3410 1.2392 6 FE1 1s 0.1156 -0.0132 0.1200 0.5134 0.0400 -0.1658 0.0589 0.0442 -0.0901 -0.0365 7 FE1 2px -0.0008 0.0010 0.0000 0.0000 -0.0012 0.0003 -0.0032 -0.0004 0.0007 -0.0049 8 FE1 2px -0.0257 -0.0530 -0.0167 0.0013 0.0241 0.0331 -0.0263 0.0024 0.0037 0.1194 9 FE1 2px 0.0888 0.0840 0.0145 -0.0021 -0.0447 -0.0656 0.0543 0.0166 -0.0082 -0.2291 10 FE1 2px -1.1510 0.0433 0.3787 -0.0028 -0.1555 0.2217 0.2294 -0.3701 -0.0027 1.0655 11 FE1 2px 0.0468 -0.1831 -0.0782 -0.0224 0.0408 0.0967 0.2604 0.0231 -0.0428 0.5309 12 FE1 2pz -0.0028 -0.0001 0.0003 -0.0032 0.0004 0.0011 0.0006 0.0000 -0.0033 -0.0011 13 FE1 2pz -0.0516 0.0105 0.0024 -0.1252 -0.0230 -0.0237 -0.0186 -0.0256 0.0312 0.0443 14 FE1 2pz 0.1309 -0.0163 -0.0371 0.2687 0.0318 -0.0025 0.0317 0.0726 -0.0950 -0.1217 15 FE1 2pz -1.3191 0.0268 0.3963 -1.8837 0.1533 1.0104 0.0420 -0.6887 1.2938 0.9349 16 FE1 2pz -0.5339 0.1734 -0.5155 -0.8379 -0.3738 0.4792 -0.3684 0.2181 -0.0639 -0.1290 17 FE1 3d0 -0.0311 0.0009 0.0573 -0.0124 -0.0019 0.0105 -0.0054 0.0003 0.0005 0.0022 18 FE1 3d0 0.2168 -0.0122 -0.1641 0.1260 -0.0063 -0.0778 0.0112 0.0128 -0.0270 -0.0232 19 FE1 3d0 0.2574 -0.0461 0.3765 0.7814 -0.0194 -0.7303 0.0351 0.3196 -0.0816 -0.6263 20 FE1 3d1+ -0.0793 -0.0315 0.0283 0.0038 0.0779 -0.0040 0.0454 -0.0268 -0.0176 -0.0343 21 FE1 3d1+ 0.4375 0.1228 -0.1511 -0.0092 -0.2928 0.0120 -0.2987 0.1244 0.0737 0.1868 22 FE1 3d1+ 0.2610 -0.2962 0.0145 0.0733 1.0844 -0.2341 0.2944 0.5307 -0.1215 -0.4998 23 FE1 3d2+ -0.0340 0.0049 0.0412 0.0114 0.0376 -0.0159 -0.0513 0.0035 -0.0038 0.0241 24 FE1 3d2+ 0.0397 -0.0234 -0.1263 -0.0513 -0.1667 0.0636 0.2579 -0.0365 0.0122 -0.1370 25 FE1 3d2+ -0.7805 -0.0532 0.5376 0.1906 0.7977 -0.1043 -0.3694 0.0649 -0.0515 0.2313 26 FE1 4f0 -0.0458 0.0106 -0.0917 -0.0373 -0.0088 0.0191 -0.0074 0.0144 -0.0416 -0.0163 27 FE1 4f1+ -0.0534 0.0018 0.0082 -0.0037 -0.0198 0.0097 0.0080 -0.0163 0.0052 0.0144 28 FE1 4f2+ 0.1013 0.0179 -0.0415 -0.0044 0.0095 -0.0010 0.0032 0.0039 -0.0047 0.0134 29 FE1 4f3+ 0.0213 -0.0001 -0.0416 0.0033 -0.0038 -0.0138 0.0023 0.0118 -0.0052 -0.0261 30 FE2 1s -0.1551 0.0194 -0.1358 -0.1579 -0.0066 0.0842 -0.0151 0.0139 -0.1170 0.0001 31 FE2 1s -0.8551 0.1088 -0.7611 -0.8811 -0.0365 0.4625 -0.0871 0.0837 -0.7213 0.0017 32 FE2 1s 1.2501 -0.1683 1.1532 1.2291 0.0460 -0.5613 0.1207 -0.1259 1.0666 -0.0106 33 FE2 1s -2.6190 0.4160 -2.5979 -2.9901 -0.4344 1.1903 -0.6218 0.5971 -3.8590 0.1878 34 FE2 1s -0.9482 0.2239 0.2863 -2.7672 -1.0615 -0.0619 -0.8928 0.2566 3.6270 -1.1772 35 FE2 1s -0.0663 0.0242 -0.0037 -0.5110 -0.0715 0.1623 -0.0996 -0.0594 0.0975 0.0596 36 FE2 2px 0.0038 -0.0011 -0.0017 0.0001 0.0021 0.0000 -0.0023 -0.0028 -0.0009 0.0070 37 FE2 2px 0.0246 -0.0364 -0.0060 0.0007 0.0310 -0.0145 -0.0659 0.0914 0.0179 -0.1345 38 FE2 2px -0.0606 0.0959 0.0283 -0.0002 -0.0862 0.0259 0.1356 -0.1668 -0.0312 0.2649 39 FE2 2px 0.2997 -0.8019 -0.2594 -0.0279 0.5028 -0.1289 -0.1095 0.5844 0.0444 -1.1827 40 FE2 2px -0.0270 0.0746 0.1055 -0.0171 -0.1903 -0.0830 0.0381 0.4407 0.1149 -0.7012 41 FE2 2pz -0.0038 0.0003 -0.0025 -0.0030 0.0003 -0.0003 0.0003 -0.0008 0.0019 0.0001 42 FE2 2pz -0.0767 0.0072 -0.0418 -0.1026 0.0042 0.0942 -0.0013 -0.0007 0.0046 0.0023 43 FE2 2pz 0.2179 -0.0262 0.1553 0.2449 -0.0088 -0.1619 0.0043 0.0010 0.0127 -0.0049 44 FE2 2pz -2.1569 0.3066 -1.6249 -2.1292 -0.0889 0.4628 -0.1912 -0.0541 -0.5267 0.3913 45 FE2 2pz -0.1228 0.0488 0.3697 -1.2163 -0.2676 -0.0784 -0.2812 -0.1053 0.9653 -0.0682 46 FE2 3d0 0.0912 -0.0180 0.0799 -0.0128 -0.0055 0.0147 -0.0017 0.0078 -0.0182 -0.0077 47 FE2 3d0 -0.4081 0.0741 -0.2945 -0.0330 0.0232 -0.0372 -0.0038 -0.0519 0.0677 0.0719 48 FE2 3d0 -0.1007 -0.1610 -0.0459 -1.6724 -0.0243 0.3275 0.0976 0.0219 -0.0030 0.1313 49 FE2 3d1+ 0.0184 0.0494 0.0078 -0.0057 0.0397 -0.0043 -0.0174 0.0368 0.0047 -0.0308 50 FE2 3d1+ -0.1157 -0.2421 -0.0249 0.0125 -0.1375 0.0172 0.1760 -0.1551 -0.0387 0.1828 51 FE2 3d1+ 0.2711 -0.0609 -0.1227 -0.0281 1.4412 -0.1325 -0.4087 0.1083 -0.1091 -0.9338 52 FE2 3d2+ 0.0265 -0.0705 -0.0233 0.0104 -0.0614 0.0034 -0.0357 -0.0176 0.0097 -0.0128 53 FE2 3d2+ -0.1280 0.2224 0.0856 -0.0416 0.2580 -0.0131 0.1890 0.0288 -0.0540 0.0629 54 FE2 3d2+ 0.4931 -1.1112 -0.3590 0.1001 -0.7900 0.0359 -0.4931 0.3282 0.1825 0.0857 55 FE2 4f0 0.0237 -0.0115 0.0740 -0.0540 0.0003 0.0129 0.0013 -0.0143 0.0426 0.0127 56 FE2 4f1+ -0.0181 -0.0200 -0.0010 -0.0047 0.0388 0.0004 0.0103 0.0019 -0.0030 -0.0068 57 FE2 4f2+ -0.0015 -0.0840 -0.0144 0.0034 0.0228 0.0001 -0.0059 0.0033 -0.0040 0.0017 58 FE2 4f3+ -0.0591 0.0111 -0.0637 -0.0073 0.0060 -0.0060 0.0054 -0.0006 0.0044 -0.0007 59 H1 1s -0.1861 -0.3865 -0.2638 0.1263 0.1693 -0.2542 -0.2210 -0.1149 0.1632 0.1759 60 H1 1s 0.9822 0.4885 0.5556 0.4010 0.2459 1.2388 -0.3990 0.0790 0.8311 -0.2665 61 H23 1s 0.1535 0.5167 -0.2893 0.1577 -0.0074 -0.5560 0.2938 -0.1259 0.3086 0.0305 62 H23 1s -0.3494 -0.7240 1.5478 0.8126 0.1975 2.3665 0.8536 -0.6602 1.3415 0.2999 63 O1 1s 0.3393 0.1444 0.5110 -0.2196 -0.4149 -0.3736 0.3786 0.1008 -0.0097 0.2628 64 O1 1s 0.6175 0.2930 1.0009 -0.3813 -0.8532 -0.7585 0.9314 0.1450 -0.0037 0.6437 65 O1 2px 0.2908 0.0924 0.1310 0.1256 0.0641 0.2446 -0.1789 0.0095 0.1436 0.0323 66 O1 2px -1.0641 -0.1792 -0.6325 -0.4880 -0.2029 -0.7764 0.6508 0.0284 -0.8469 -0.2538 67 O1 2px -0.1910 0.3974 -0.4337 -0.1426 -0.2305 -0.0913 0.0875 0.0756 -1.4795 0.0699 68 O1 2pz -0.1047 0.1287 0.1427 -0.1160 -0.1289 0.0165 -0.0015 0.0182 0.0511 -0.2610 69 O1 2pz 0.2433 -0.3874 -0.4909 0.1214 0.4247 -0.0012 -0.0374 -0.0286 -0.1319 0.7687 70 O1 2pz -0.0581 0.1384 0.1788 -0.5943 -1.4248 -0.1157 -0.3616 0.5848 0.7791 -2.6403 71 O1 3d0 0.0308 0.0030 -0.1175 0.0303 0.0583 -0.0438 -0.0708 -0.0867 0.1074 -0.0052 72 O1 3d1+ 0.1101 -0.0343 0.0341 0.2279 0.0148 -0.0569 0.0430 -0.0154 -0.0462 0.0767 73 O1 3d2+ 0.1104 0.1633 0.1757 -0.0804 -0.0553 0.0166 0.0494 -0.0326 0.0699 -0.0230 74 O23 1s 0.2568 -0.3902 0.8714 -0.3912 0.2417 -0.5469 -0.5318 -0.1107 0.0281 0.1438 75 O23 1s 0.5481 -0.7355 1.6828 -0.6485 0.5422 -1.0824 -1.2323 -0.2699 0.1606 0.3138 76 O23 2px 0.0957 0.3504 -0.3027 -0.1478 0.1749 -0.1983 -0.2436 -0.2989 -0.1558 -0.0633 77 O23 2px -0.1063 -0.8791 1.1438 0.5199 -0.3857 0.6658 0.8225 0.6840 0.8413 0.3461 78 O23 2px 0.3669 0.3168 0.3490 0.2208 0.5021 0.0162 -0.3152 -1.7468 1.1322 0.5372 79 O23 2py 0.0242 -0.0461 -0.3580 -0.1814 -0.1292 -0.4223 -0.1380 0.3455 -0.1625 -0.0477 80 O23 2py 0.0166 0.0579 1.5777 0.6887 0.5061 1.3664 0.6442 -1.3353 1.1200 0.3072 81 O23 2py 0.2293 -0.0265 0.6965 0.0505 0.2296 0.1445 1.0497 -0.2407 2.3840 0.1803 82 O23 2pz 0.3619 -0.2043 -0.0518 -0.2398 0.0454 0.0541 -0.0354 0.0399 -0.0018 0.0858 83 O23 2pz -1.4416 0.6151 0.0777 0.2628 -0.1184 0.0243 0.1600 -0.2795 0.0369 -0.0509 84 O23 2pz -0.0924 -0.1752 0.1902 -1.0698 0.6120 0.0350 -0.3206 0.0812 0.5566 0.6861 85 O23 3d2- 0.0798 -0.1405 0.2148 -0.1003 -0.0031 0.0373 0.0043 0.0020 0.1200 0.0658 86 O23 3d1- -0.2490 -0.0431 -0.1127 -0.4018 -0.0360 0.1741 0.0358 -0.0942 0.0557 0.1581 87 O23 3d0 -0.0717 0.0223 -0.1128 0.0545 0.0434 -0.0930 0.1552 -0.0029 0.2271 -0.0049 88 O23 3d1+ -0.1430 0.0103 -0.0362 -0.2257 0.1411 0.0691 0.0066 -0.0319 0.0117 0.0323 89 O23 3d2+ 0.1139 0.2800 -0.1455 0.0516 -0.0786 -0.0346 0.0838 0.0045 -0.0771 0.0322 90 N12 1s 0.0067 -0.0061 -0.0001 0.0203 0.0103 -0.0034 0.0099 -0.0057 0.0400 -0.0200 91 N12 2px -0.3140 -0.0004 0.0755 0.0358 0.1371 0.0448 -0.4515 -0.0727 0.0262 0.2451 92 N12 2px -0.0221 0.1925 -0.0510 0.1074 -0.3103 0.0043 -0.5135 -0.2020 -0.0889 0.4077 93 N12 2py 0.2233 0.0545 -0.3614 -0.0883 -0.1605 0.2115 0.2355 0.1071 0.1549 0.0007 94 N12 2py -0.2810 0.0502 0.0806 0.2485 0.0790 -0.0747 -0.0507 0.3803 -0.1040 -0.1870 95 N12 2pz 0.0103 -0.1011 0.2471 -0.0023 0.1724 -0.2155 0.1820 -0.0983 -0.1576 -0.1515 96 N12 2pz -0.0089 0.0096 0.1895 -0.1704 -0.2449 -0.0581 -0.1538 -0.2207 -0.0879 -0.0925 97 N3 1s -0.0077 -0.0085 -0.0079 0.0064 0.0221 0.0095 0.0221 -0.0171 0.0130 0.0209 98 N3 2px 0.0037 0.1301 0.0648 0.0061 -0.2820 -0.0391 -0.3198 0.2080 0.1661 0.1446 99 N3 2px -0.0801 0.1440 0.1510 -0.0945 -0.1066 0.0180 -0.3311 0.1149 0.2078 0.2122 100 N3 2pz -0.0560 0.0827 0.0402 -0.0049 -0.1500 -0.0038 -0.2114 0.0478 0.0980 0.1000 101 N3 2pz 0.1044 -0.0392 -0.0159 -0.0795 0.0934 -0.0123 0.0237 0.2811 -0.0104 -0.0372 102 N45 1s -0.0038 -0.0135 -0.0032 -0.0264 0.0009 0.0150 0.0025 0.0042 0.0641 0.0216 103 N45 2px 0.0398 -0.3168 -0.2173 0.1320 0.0136 0.0410 -0.3390 -0.1948 0.1632 -0.3532 104 N45 2px 0.0694 0.0724 -0.0822 -0.2086 0.4439 0.0925 -0.3202 -0.2298 -0.1001 -0.6887 105 N45 2py -0.1769 0.3134 -0.0803 0.1163 0.1743 0.0103 0.2291 0.3770 0.1908 0.1502 106 N45 2py 0.1775 -0.3866 -0.1692 -0.3518 -0.1858 0.2172 0.0055 0.5169 -0.0832 0.2795 107 N45 2pz -0.1270 0.0252 -0.2689 0.1053 0.3057 0.0737 -0.0772 0.3239 0.2539 -0.0871 108 N45 2pz -0.0086 -0.0040 -0.0809 -0.2947 -0.2540 0.1452 0.1299 0.3845 0.4320 -0.0772 109 N6 1s -0.0071 0.0084 -0.0002 -0.0145 0.0063 0.0066 0.0045 0.0009 0.0316 -0.0299 110 N6 2px 0.0674 0.0634 0.0987 -0.1314 0.1552 0.0036 -0.0226 0.1785 -0.0731 0.0723 111 N6 2px 0.1388 -0.2129 -0.0902 0.1858 0.0958 -0.0766 -0.1965 0.1766 0.1652 -0.0393 112 N6 2pz -0.1490 0.0348 -0.0683 0.1021 -0.2923 0.0080 0.1342 -0.2554 0.0438 -0.0244 113 N6 2pz -0.0029 -0.0780 -0.0522 -0.0918 0.1324 0.0156 -0.0610 -0.2018 0.0963 -0.2219 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1055 -0.0250 -0.0286 -0.0510 0.0083 0.0027 0.0510 -0.0248 -0.0078 -0.0045 2 FE1 1s 0.6607 -0.1579 -0.1805 -0.3248 0.0584 0.0145 0.3719 -0.2202 -0.0513 0.0657 3 FE1 1s -1.0983 0.2864 0.3427 0.5822 -0.0737 -0.0398 -0.5962 0.3251 0.1536 -0.0928 4 FE1 1s 2.0280 -0.1450 0.2137 -0.0986 -0.1090 -0.3456 0.4780 -1.6060 -1.3611 -0.4352 5 FE1 1s -3.9004 0.1734 -0.7365 -1.5320 -2.5563 3.5730 -5.8155 15.7392 0.5455 -0.9086 6 FE1 1s 0.1228 -0.0248 0.0481 -0.0116 -0.1477 0.2011 -0.1102 0.7987 -0.7561 0.4015 7 FE1 2px -0.0005 -0.0007 -0.0066 0.0061 0.0062 -0.0003 -0.0026 0.0036 0.0018 0.0012 8 FE1 2px 0.0079 0.0138 0.1748 -0.1388 -0.0449 0.0115 0.0207 -0.0114 -0.0075 -0.0009 9 FE1 2px -0.0104 -0.0337 -0.4039 0.3150 0.0940 -0.0192 -0.0564 0.0237 0.0215 0.0035 10 FE1 2px 0.1846 0.6636 1.8285 -1.5214 -0.4088 0.3787 0.3666 -0.1800 -0.1938 0.0978 11 FE1 2px 0.0237 0.0602 0.5419 -0.3743 0.0197 0.5734 0.0521 -0.1653 -0.0845 -0.0042 12 FE1 2pz 0.0010 -0.0009 -0.0012 -0.0014 -0.0048 0.0042 -0.0060 0.0223 -0.0255 -0.0609 13 FE1 2pz -0.0932 0.0475 0.0685 0.0899 0.0402 -0.0387 0.0124 -0.1002 0.0743 0.0436 14 FE1 2pz 0.2614 -0.1262 -0.1851 -0.2497 -0.0880 0.0984 0.0093 0.2580 -0.2166 -0.1504 15 FE1 2pz -2.1080 0.6334 0.6191 0.8897 0.6622 -0.3900 0.0131 -1.4894 2.9701 0.8482 16 FE1 2pz 0.4025 0.0705 0.2412 0.5012 0.5706 -0.9128 0.7776 -3.9904 0.9586 -1.2118 17 FE1 3d0 0.0066 0.0012 -0.0023 -0.0083 0.0088 0.0069 0.0726 0.0047 -0.0297 -0.0044 18 FE1 3d0 0.0346 -0.0080 0.0544 0.0595 -0.0775 -0.0364 -0.4402 0.0034 0.1010 0.0434 19 FE1 3d0 1.4371 -0.3362 -0.5815 -0.3569 0.3057 0.1840 3.5550 -0.1963 -3.2871 -0.7043 20 FE1 3d1+ -0.0071 0.0055 -0.0115 0.0130 -0.0356 -0.0185 0.0075 -0.0077 0.0050 -0.0003 21 FE1 3d1+ 0.0481 -0.0525 0.0420 -0.0353 0.2254 0.0536 -0.0161 0.0501 -0.0279 0.0150 22 FE1 3d1+ -0.3022 -0.6485 -1.7673 1.1880 -1.8944 0.0159 -0.1095 -0.4135 0.2381 0.1769 23 FE1 3d2+ 0.0116 -0.0019 -0.0297 0.0087 -0.0694 -0.0264 0.0131 -0.0052 0.0057 0.0026 24 FE1 3d2+ -0.0429 0.0224 0.1515 -0.0521 0.3905 0.1693 -0.0966 0.0258 -0.0304 -0.0299 25 FE1 3d2+ -0.2148 0.0260 0.0586 -0.2462 -2.5761 -0.8880 0.7619 -0.2842 0.1604 0.2561 26 FE1 4f0 0.0253 -0.0159 -0.0318 -0.0446 0.0004 -0.0030 -0.0183 -0.0136 0.0200 -0.0149 27 FE1 4f1+ -0.0009 0.0068 0.0437 -0.0311 0.0065 -0.0068 0.0103 0.0037 -0.0035 0.0057 28 FE1 4f2+ 0.0122 -0.0016 -0.0607 0.0411 0.0029 0.0059 -0.0130 -0.0022 0.0039 0.0004 29 FE1 4f3+ 0.0540 -0.0258 -0.0417 -0.0542 -0.0022 0.0110 0.0204 0.0224 -0.0136 -0.0037 30 FE2 1s -0.0366 -0.0038 -0.0408 -0.0503 -0.0007 0.0137 0.0058 0.0391 0.0199 -0.0082 31 FE2 1s -0.2309 -0.0235 -0.2598 -0.3223 -0.0108 0.0998 0.0305 0.3529 0.1717 0.0530 32 FE2 1s 0.3809 0.0513 0.4708 0.5993 -0.0162 -0.1587 -0.0950 -0.5432 -0.3523 -0.0701 33 FE2 1s -1.0891 0.3050 0.0527 -0.0901 -0.3330 0.0368 -1.4918 0.6978 1.3933 -0.2601 34 FE2 1s 3.8833 -0.5613 -0.1440 0.5706 2.8196 -3.3777 6.4060 -15.5520 -0.6330 -0.7066 35 FE2 1s -0.1568 0.0388 -0.0262 0.0272 0.1592 -0.2062 0.1245 -0.7149 0.7701 0.3837 36 FE2 2px 0.0039 0.0077 0.0007 -0.0033 -0.0031 0.0087 0.0015 -0.0028 -0.0014 0.0003 37 FE2 2px -0.0798 -0.1725 -0.0046 0.0506 0.0337 -0.0444 -0.0119 0.0106 0.0032 0.0011 38 FE2 2px 0.1631 0.3946 0.0027 -0.1107 -0.0801 0.0985 0.0263 -0.0277 -0.0102 -0.0007 39 FE2 2px -0.6169 -1.8125 -0.4944 0.8547 0.5205 -0.2546 -0.3089 0.1413 0.1007 -0.0003 40 FE2 2px -0.2922 -0.3690 -0.0745 0.1884 0.4693 0.1830 -0.1966 0.0488 -0.0147 -0.0465 41 FE2 2pz 0.0000 0.0001 0.0020 0.0023 -0.0042 0.0031 -0.0086 0.0288 -0.0347 0.0629 42 FE2 2pz -0.0267 -0.0160 -0.0725 -0.0849 0.0418 -0.0116 0.0654 -0.0879 0.0881 -0.0389 43 FE2 2pz 0.0744 0.0453 0.2027 0.2465 -0.1052 0.0181 -0.1808 0.2048 -0.2558 0.1447 44 FE2 2pz -1.3016 0.0381 -0.7682 -1.0419 0.6493 -0.2498 0.2986 -1.6848 2.8576 -0.8172 45 FE2 2pz 0.4112 -0.0818 -0.2548 -0.1577 0.7911 -0.7514 1.6421 -3.3166 1.2109 1.3008 46 FE2 3d0 0.0193 -0.0103 -0.0115 -0.0124 -0.0055 0.0221 0.0196 0.0397 0.0527 -0.0040 47 FE2 3d0 -0.1894 0.0753 0.0645 0.0756 0.0457 -0.1345 -0.1190 -0.2650 -0.2434 0.0326 48 FE2 3d0 -0.1876 -0.2601 -0.5732 -0.8291 0.0093 1.0265 0.5097 2.0624 4.3438 -0.3797 49 FE2 3d1+ -0.0168 -0.0132 0.0035 0.0017 -0.0124 0.0341 -0.0011 -0.0090 0.0037 0.0034 50 FE2 3d1+ 0.0926 0.0294 -0.0401 0.0161 0.0952 -0.1497 -0.0099 0.0422 -0.0173 -0.0223 51 FE2 3d1+ -0.7281 -1.8382 -0.1845 0.5552 -0.8367 1.1824 -0.1182 -0.4656 0.0332 0.1096 52 FE2 3d2+ 0.0083 0.0261 -0.0158 0.0051 0.0157 -0.0737 0.0050 0.0262 0.0059 -0.0037 53 FE2 3d2+ -0.0403 -0.1442 0.0666 -0.0139 -0.0836 0.4233 -0.0351 -0.1479 -0.0350 0.0176 54 FE2 3d2+ 0.2389 -0.0160 -0.2313 0.2095 1.0030 -2.6048 0.1350 0.8824 0.1767 -0.1420 55 FE2 4f0 -0.0120 0.0117 0.0309 0.0424 -0.0007 -0.0003 -0.0008 0.0006 0.0254 0.0122 56 FE2 4f1+ -0.0069 -0.0325 0.0013 0.0080 -0.0037 -0.0041 0.0002 -0.0006 0.0021 0.0019 57 FE2 4f2+ -0.0119 -0.0568 0.0131 0.0052 0.0100 -0.0042 -0.0008 0.0027 -0.0004 -0.0018 58 FE2 4f3+ -0.0090 -0.0120 -0.0436 -0.0567 0.0139 0.0051 0.0297 -0.0017 0.0170 -0.0041 59 H1 1s -0.1126 -0.0033 0.1600 0.0632 -0.1586 -0.3907 -0.1554 -0.0523 -0.0315 0.0358 60 H1 1s -0.2534 -0.2064 0.2018 -0.0670 0.2833 0.2783 -0.0906 0.0189 -0.0615 0.3209 61 H23 1s -0.2905 0.1905 0.1498 0.2708 0.0965 0.1380 -0.6084 -0.2728 -0.1662 -0.0923 62 H23 1s 0.1075 0.0601 -0.3547 0.1097 -0.0736 -0.2461 0.1115 0.1958 0.1021 1.2380 63 O1 1s 0.0714 0.7569 -0.2040 0.9790 -0.0599 0.3925 -0.0936 -0.0360 0.0480 -0.1168 64 O1 1s 0.1421 1.7996 -0.5619 2.2636 -0.1896 0.7947 -0.4425 -0.1954 0.0719 -0.2353 65 O1 2px -0.0814 0.0242 0.1154 0.1229 -0.0372 -0.0946 -0.0828 -0.0229 -0.0054 0.0397 66 O1 2px 0.4316 -0.2728 -0.5119 -0.7929 0.1988 0.4787 0.5176 0.1439 0.0597 -0.2584 67 O1 2px 0.4483 0.3397 -0.2891 0.3271 -0.2043 0.2253 0.1295 -0.0717 0.1606 -0.6811 68 O1 2pz 0.1194 0.1141 0.0972 -0.0391 -0.0259 -0.0394 0.0113 -0.0311 -0.0608 0.0079 69 O1 2pz -0.5805 -0.5136 -0.4889 0.2958 0.1592 0.1040 -0.0800 0.1533 0.2824 -0.0368 70 O1 2pz 1.4875 0.1409 -0.0220 0.7358 2.1636 -1.9832 1.3242 -2.4021 -2.7729 -0.2208 71 O1 3d0 0.0169 -0.0197 -0.0595 -0.0727 0.0442 0.0543 0.0088 0.0137 -0.0010 0.0041 72 O1 3d1+ 0.1027 0.0466 0.0705 -0.0709 -0.0378 0.0418 0.0195 0.0324 -0.0461 -0.0012 73 O1 3d2+ -0.0013 -0.0106 0.0164 0.0026 0.0592 0.0970 0.0138 0.0141 -0.0036 0.0281 74 O23 1s -0.4909 -0.1665 1.6679 1.0229 -0.1517 -0.3272 0.3050 0.1853 0.0960 -0.2593 75 O23 1s -1.2706 -0.4191 3.9009 2.2588 -0.3020 -0.8673 0.2882 0.2176 0.0826 -0.6222 76 O23 2px 0.1038 -0.0982 -0.0174 -0.1644 0.0062 -0.0759 0.1308 0.0705 0.0193 -0.0540 77 O23 2px -0.4923 0.4964 0.2402 0.9059 -0.1406 0.0162 -0.6665 -0.3072 -0.1077 0.3360 78 O23 2px 0.4915 0.7617 -1.3119 0.3431 -1.3373 -2.9555 0.4203 0.5882 0.2920 0.9202 79 O23 2py 0.0701 -0.0527 -0.1864 -0.2327 -0.0043 0.0386 0.1689 0.0435 0.0295 -0.0309 80 O23 2py -0.6284 0.2420 1.2342 1.2800 0.0973 -0.0873 -1.0307 -0.3271 -0.2131 0.3203 81 O23 2py -0.5096 -0.2187 -0.0328 -0.3284 0.9321 1.7532 -0.8060 -0.3455 -0.3349 1.7785 82 O23 2pz 0.3869 -0.2021 -0.0261 0.1373 -0.0261 0.0081 -0.0263 -0.1038 -0.1120 0.0208 83 O23 2pz -1.4926 0.8950 0.2343 -0.5859 0.0788 -0.0166 0.1398 0.4129 0.5014 -0.0869 84 O23 2pz 3.8843 -0.8411 0.4810 0.6279 -1.1244 -0.3658 3.5509 -7.0678 -5.7079 0.2308 85 O23 3d2- 0.0502 0.1079 -0.1435 0.0687 -0.0864 -0.1231 0.0637 0.0437 0.0269 0.0643 86 O23 3d1- -0.0660 0.1238 0.0836 -0.0724 0.0987 -0.0538 -0.0115 -0.0560 0.0703 -0.0085 87 O23 3d0 -0.0072 -0.0527 -0.1237 -0.1536 -0.0105 -0.0383 0.0371 0.0311 0.0073 0.0213 88 O23 3d1+ -0.1004 -0.0537 -0.0369 0.0359 -0.1643 0.0833 0.0185 -0.1104 0.0478 0.0178 89 O23 3d2+ 0.0732 0.1837 -0.2173 0.0947 -0.0658 -0.0788 -0.0305 -0.0080 0.0167 -0.0294 90 N12 1s -0.0161 -0.0240 -0.0625 -0.0040 -0.0203 0.0494 -0.0648 0.1870 -0.0820 -0.6023 91 N12 2px -0.0167 -0.0408 -0.4155 0.4486 0.4508 0.2156 -0.0041 0.0503 -0.0332 0.0060 92 N12 2px 0.3866 0.0135 0.0548 0.0349 1.2010 0.3442 0.4120 -0.1685 -0.3531 -0.1173 93 N12 2py -0.4056 0.0699 0.1053 0.0895 -0.2908 0.0136 0.2928 0.0380 -0.0360 -0.1062 94 N12 2py -0.0692 -0.0218 -0.0107 -0.0532 -0.8444 -0.3151 1.2573 -0.6202 -0.3631 0.2030 95 N12 2pz 0.3421 -0.0366 0.0738 -0.3031 0.0121 -0.0725 -0.5258 0.0542 0.1989 -0.1532 96 N12 2pz 0.4669 0.0775 0.5464 -0.3484 0.3946 -0.3806 -0.8351 -0.5390 0.3469 0.7280 97 N3 1s -0.0063 0.0123 0.0350 -0.0432 0.0053 -0.0076 -0.0055 0.0828 -0.0413 -0.2549 98 N3 2px 0.0726 -0.1061 -0.1142 -0.1353 -0.2859 0.0823 -0.2173 0.0489 -0.0255 -0.1710 99 N3 2px -0.1171 -0.0474 0.0549 -0.1313 -0.5183 0.0023 -0.4196 0.1924 0.2098 0.2891 100 N3 2pz -0.0063 -0.0221 0.0346 -0.1005 -0.1081 -0.0177 -0.0726 0.1143 0.0104 -0.1878 101 N3 2pz 0.0498 -0.1794 -0.3485 0.2595 -0.4370 0.0957 -0.4730 -0.5680 0.2544 0.5919 102 N45 1s 0.0463 0.0196 -0.0143 -0.0464 0.0412 0.0084 0.0751 -0.1997 0.1097 -0.5045 103 N45 2px 0.1590 0.6051 0.0733 -0.0046 -0.1994 0.4088 0.0176 -0.0896 0.0673 0.0123 104 N45 2px -0.1298 0.0438 0.0125 -0.0111 -0.4591 1.1010 -0.0764 0.2991 0.3801 0.0439 105 N45 2py 0.3381 -0.0867 0.1946 0.1995 0.1399 -0.1565 0.0274 0.1661 0.0541 -0.0774 106 N45 2py 0.3300 -0.0915 -0.0144 -0.0015 0.3130 -0.5971 0.0220 1.1970 0.8211 0.0938 107 N45 2pz 0.3731 0.2271 0.2491 0.1972 0.0043 0.0474 0.0058 0.3619 0.2617 0.1365 108 N45 2pz 0.8949 0.3585 0.1129 -0.0077 0.3106 0.0351 0.4947 -0.0812 0.7053 -0.6340 109 N6 1s -0.0034 -0.0426 -0.0219 0.0011 0.0132 -0.0388 0.0322 -0.1038 0.0488 -0.2824 110 N6 2px -0.1212 0.2711 -0.0773 -0.1847 0.1176 -0.0201 -0.0412 -0.0105 -0.0683 0.0065 111 N6 2px -0.0882 0.0457 -0.0032 0.0454 0.2688 -0.5290 0.0168 -0.4038 -0.3766 -0.0367 112 N6 2pz 0.1464 -0.2697 0.0748 0.1998 -0.1519 0.1232 0.0193 0.0859 0.1487 0.1096 113 N6 2pz 0.2324 -0.6136 0.0181 0.1873 -0.2896 0.3119 0.2758 -0.1424 0.3704 -0.3271 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 0.0004 -0.0001 0.0069 -0.0105 0.0024 -0.0045 0.0011 0.0041 0.0141 2 FE1 1s -0.0368 -0.0244 0.0397 -0.1430 0.0115 0.0015 0.0268 -0.0147 -0.0406 -0.0512 3 FE1 1s 0.0683 0.0458 -0.0765 0.2695 -0.0136 -0.0114 -0.0684 0.0366 0.0915 0.1267 4 FE1 1s -0.2111 -0.0877 0.2015 -0.5577 -0.6015 0.1903 0.5693 -0.1845 -1.0280 -0.5207 5 FE1 1s 1.2138 0.3004 -1.3302 5.8563 0.7421 1.5350 0.8531 -0.9332 4.5895 1.1161 6 FE1 1s 0.0081 -0.0920 0.0331 0.0483 0.4409 0.0609 0.0257 -0.1377 0.2922 -0.0860 7 FE1 2px 0.0217 0.0157 0.0222 -0.0042 0.0039 0.0502 -0.0168 -0.0328 0.0058 0.0927 8 FE1 2px 0.0003 -0.0049 -0.0134 -0.0001 -0.0017 0.0007 -0.0014 -0.0032 0.0021 0.0222 9 FE1 2px 0.0172 0.0232 0.0640 -0.0042 0.0106 0.0588 -0.0250 -0.0356 -0.0027 0.0623 10 FE1 2px 0.2212 -0.1854 -0.6574 0.0033 -0.1167 0.0059 0.1392 0.2094 0.0582 -0.3003 11 FE1 2px -0.4922 -0.1128 0.2420 0.0834 0.0472 -0.2458 0.0077 0.0848 -0.1385 -0.1021 12 FE1 2pz 0.0074 0.0002 -0.0017 0.0296 -0.0584 0.0175 0.0031 -0.0091 0.0424 -0.0038 13 FE1 2pz -0.0041 0.0065 -0.0005 0.0045 -0.0004 -0.0078 -0.0128 0.0012 0.0090 0.0022 14 FE1 2pz 0.0196 -0.0185 -0.0023 0.0175 -0.0657 0.0468 0.0485 -0.0163 0.0287 -0.0115 15 FE1 2pz -0.2369 0.2563 0.1157 -0.2016 0.6327 -0.3695 -0.4997 0.0632 0.2007 -0.1382 16 FE1 2pz -0.0360 0.2179 0.0740 -0.5954 -1.0915 -0.4544 -0.6479 0.5555 -0.7508 0.2788 17 FE1 3d0 0.0006 0.0013 -0.0045 0.0099 -0.0044 -0.0029 0.0018 0.0021 -0.0062 0.0016 18 FE1 3d0 0.0011 -0.0016 0.0210 -0.0398 0.0216 0.0414 0.0199 -0.0244 0.0592 -0.0250 19 FE1 3d0 -0.1487 -0.4345 0.0367 -0.5324 -0.2486 -1.1116 -1.0121 0.5613 -1.7004 0.5853 20 FE1 3d1+ -0.0208 -0.0056 0.0096 0.0013 0.0019 0.0014 -0.0043 0.0033 -0.0020 -0.0060 21 FE1 3d1+ 0.1455 0.0333 -0.0527 -0.0054 -0.0164 0.0006 0.0532 -0.0535 0.0286 0.0688 22 FE1 3d1+ -0.2546 -0.3587 0.4380 0.0639 0.1531 0.3835 0.0431 0.9729 0.0242 0.5016 23 FE1 3d2+ 0.0147 0.0111 0.0003 -0.0065 0.0024 0.0078 0.0009 -0.0007 0.0017 0.0075 24 FE1 3d2+ -0.1059 -0.0487 0.0106 0.0315 -0.0101 -0.0440 -0.0445 -0.0247 -0.0266 -0.0761 25 FE1 3d2+ 0.3430 -0.0640 -0.2810 -0.0758 0.0945 -0.2008 0.6461 1.2977 0.1784 0.2523 26 FE1 4f0 0.0021 0.0016 -0.0004 0.0045 -0.0083 0.0071 0.0053 -0.0013 0.0048 0.0009 27 FE1 4f1+ 0.0156 -0.0111 -0.0179 0.0028 -0.0022 -0.0020 0.0062 0.0093 0.0021 0.0080 28 FE1 4f2+ -0.0005 -0.0092 0.0063 0.0028 0.0009 0.0027 -0.0075 0.0053 -0.0031 -0.0031 29 FE1 4f3+ 0.0008 -0.0034 -0.0011 0.0011 0.0018 -0.0026 -0.0035 0.0031 -0.0037 0.0048 30 FE2 1s 0.0015 0.0017 -0.0002 0.0015 -0.0201 0.0001 -0.0065 0.0062 0.0008 0.0031 31 FE2 1s -0.0009 0.0059 -0.0242 0.0865 0.0465 0.0241 0.0503 -0.0221 0.0026 -0.0030 32 FE2 1s 0.0006 -0.0133 0.0478 -0.1707 -0.0852 -0.0577 -0.1194 0.0506 0.0069 0.0130 33 FE2 1s 0.1070 0.1565 -0.1365 0.7291 -0.3572 0.8056 1.0425 -0.4218 0.5670 -0.3054 34 FE2 1s -0.8963 -0.1211 1.0989 -5.0144 -2.5858 -1.4772 -1.1421 1.2559 -4.1381 -0.4515 35 FE2 1s -0.1213 0.0599 0.0278 -0.3245 0.1577 -0.1478 -0.0221 0.0810 -0.4088 -0.0659 36 FE2 2px 0.0194 0.0251 0.0042 -0.0107 0.0053 0.0312 -0.0208 0.0134 0.0003 -0.0435 37 FE2 2px 0.0004 -0.0092 0.0081 0.0036 -0.0001 0.0039 -0.0057 0.0014 0.0006 -0.0137 38 FE2 2px 0.0207 0.0450 -0.0246 -0.0215 0.0063 0.0309 -0.0135 0.0146 -0.0030 -0.0225 39 FE2 2px -0.0142 -0.3199 0.3301 0.1695 -0.0308 0.0406 -0.1902 -0.0983 -0.0551 0.0861 40 FE2 2px -0.1698 0.1676 -0.2902 -0.0920 0.0279 0.1210 0.0013 -0.2048 0.1370 0.0403 41 FE2 2pz -0.0044 -0.0053 0.0041 -0.0170 0.0718 -0.0059 -0.0036 -0.0176 0.0453 -0.0218 42 FE2 2pz 0.0005 0.0027 -0.0022 0.0068 0.0098 0.0054 0.0095 -0.0051 0.0038 -0.0091 43 FE2 2pz -0.0040 -0.0131 0.0113 -0.0371 0.0578 -0.0238 -0.0370 -0.0069 0.0561 -0.0021 44 FE2 2pz 0.0264 0.2441 -0.0458 0.2901 -0.5909 0.3986 0.4370 -0.0278 0.0705 -0.1055 45 FE2 2pz -0.4217 0.0249 0.2455 -1.3467 0.3413 -0.1887 0.3459 0.0423 -1.4182 -0.5253 46 FE2 3d0 -0.0016 -0.0002 0.0016 -0.0053 -0.0094 0.0021 0.0009 -0.0004 0.0061 -0.0013 47 FE2 3d0 0.0028 0.0034 -0.0057 0.0167 0.0404 -0.0124 0.0012 0.0023 -0.0805 0.0011 48 FE2 3d0 0.1332 0.2735 -0.1000 0.6847 0.0630 0.2346 -0.1962 -0.1086 2.5556 0.0807 49 FE2 3d1+ 0.0160 -0.0010 0.0151 0.0019 0.0008 -0.0007 0.0016 0.0048 0.0018 -0.0003 50 FE2 3d1+ -0.1038 -0.0113 -0.0834 -0.0052 -0.0095 -0.0043 -0.0198 -0.0615 -0.0137 -0.0076 51 FE2 3d1+ 0.0230 0.2470 0.6946 -0.0727 0.2078 0.4460 0.0372 0.8891 -0.0237 0.5132 52 FE2 3d2+ 0.0122 0.0080 0.0110 0.0025 -0.0009 -0.0012 -0.0018 -0.0003 0.0016 -0.0056 53 FE2 3d2+ -0.0795 -0.0356 -0.0582 -0.0187 0.0090 0.0297 -0.0047 0.0164 -0.0127 0.0398 54 FE2 3d2+ 0.2598 -0.2739 0.1267 0.2894 -0.2344 -0.8856 0.2760 -1.0286 0.1459 -0.3302 55 FE2 4f0 -0.0012 0.0014 -0.0010 -0.0001 0.0050 -0.0011 -0.0007 -0.0003 0.0027 -0.0002 56 FE2 4f1+ 0.0069 -0.0136 0.0036 0.0057 -0.0018 -0.0063 -0.0021 -0.0061 -0.0004 -0.0043 57 FE2 4f2+ -0.0060 0.0078 0.0102 -0.0003 0.0019 -0.0001 0.0036 0.0065 0.0001 0.0011 58 FE2 4f3+ -0.0002 -0.0001 0.0003 -0.0015 0.0008 -0.0025 -0.0042 0.0006 0.0072 0.0008 59 H1 1s 0.4284 -0.0363 -0.0313 0.0633 -0.1460 0.2966 -0.1116 -0.0643 -0.0697 -0.0885 60 H1 1s -1.7647 0.2249 0.1775 -0.3188 0.7969 -1.5574 0.7239 0.3020 0.3878 0.5319 61 H23 1s -0.3868 0.0710 -0.0037 0.0892 -0.2536 -0.0490 0.4582 -0.0188 0.0603 0.0485 62 H23 1s 1.5690 -0.2692 0.0258 -0.5077 1.3954 0.4138 -2.4118 0.0518 -0.4675 -0.3676 63 O1 1s -0.0031 -0.0092 0.0069 0.0011 -0.0017 0.1068 -0.2834 0.0071 0.0447 0.0790 64 O1 1s 0.2189 -0.0734 -0.0043 0.0355 -0.0947 0.5682 -0.8692 -0.0559 0.0237 0.1333 65 O1 2px 0.0367 -0.0021 0.0045 -0.0010 0.0088 -0.0166 -0.0065 0.0047 0.0099 0.0126 66 O1 2px -0.0565 -0.0321 -0.0461 0.0399 -0.1329 0.1903 -0.0069 -0.0442 -0.0852 -0.1211 67 O1 2px 1.9354 -0.2927 -0.1613 0.3540 -0.9051 1.6953 -1.1399 -0.2201 -0.3227 -0.4014 68 O1 2pz 0.0128 0.0027 -0.0153 -0.0201 -0.0025 0.0060 0.0031 0.0261 0.0092 -0.0312 69 O1 2pz -0.0600 -0.0177 0.0989 0.1447 0.0264 -0.0369 -0.0299 -0.1646 -0.1198 0.2516 70 O1 2pz -0.0736 -0.2625 0.3029 -1.2062 -0.4910 -0.6766 -0.5669 -0.2151 -1.3722 -0.9573 71 O1 3d0 0.0160 0.0342 0.0169 -0.0126 0.0094 0.0345 -0.0195 -0.0091 -0.0065 0.0029 72 O1 3d1+ -0.0090 -0.0047 0.0025 -0.0007 0.0019 -0.0098 0.0024 -0.0069 0.0035 -0.0054 73 O1 3d2+ 0.0010 0.0199 0.0090 -0.0126 0.0239 -0.0037 -0.0052 0.0003 0.0013 0.0034 74 O23 1s 0.0158 0.0117 -0.0190 0.0693 -0.0587 -0.3633 -0.1030 0.1193 0.2251 0.0839 75 O23 1s -0.1579 0.0965 -0.0443 0.2314 -0.3307 -1.0007 0.1908 0.2978 0.6274 0.2477 76 O23 2px -0.0225 0.0294 0.0118 0.0002 -0.0103 -0.0069 0.0238 -0.0019 -0.0004 -0.0078 77 O23 2px 0.1342 -0.1947 -0.0785 -0.0018 0.1223 -0.0142 -0.2140 0.0207 -0.0100 0.0139 78 O23 2px 1.3175 -0.0426 0.1103 -0.2678 0.6817 0.0692 -0.7661 0.1269 -0.2538 -0.4307 79 O23 2py 0.0578 -0.0349 -0.0082 0.0088 -0.0143 0.0171 0.0362 -0.0045 -0.0083 0.0034 80 O23 2py -0.1697 0.1564 0.0454 -0.0932 0.2101 -0.0619 -0.3681 0.0266 0.0004 -0.0541 81 O23 2py 1.1605 -0.3315 0.0070 -0.5678 1.4280 0.9872 -2.0996 -0.1960 -0.8117 -0.4315 82 O23 2pz -0.0134 -0.0118 0.0313 -0.0379 -0.0020 0.0119 0.0073 -0.0292 0.0150 0.0162 83 O23 2pz 0.0718 0.0672 -0.2196 0.2571 0.0344 -0.0788 -0.0296 0.2153 -0.1893 -0.1002 84 O23 2pz -0.6124 -0.5588 0.6273 -2.9137 -0.5624 -0.7872 -0.4313 1.0335 -2.9662 0.6718 85 O23 3d2- 0.0068 -0.0382 -0.0088 -0.0076 0.0387 -0.0147 -0.0206 0.0029 -0.0030 -0.0033 86 O23 3d1- -0.0138 0.0047 0.0036 0.0066 -0.0102 -0.0294 -0.0064 -0.0341 -0.0179 -0.0151 87 O23 3d0 -0.0185 -0.0397 -0.0163 0.0076 0.0037 -0.0314 0.0274 0.0068 0.0030 -0.0028 88 O23 3d1+ -0.0016 0.0042 -0.0009 -0.0133 0.0086 0.0245 0.0111 0.0607 -0.0014 0.0247 89 O23 3d2+ 0.0303 -0.0197 -0.0043 0.0133 -0.0269 0.0128 0.0022 0.0004 0.0027 0.0048 90 N12 1s 0.5517 0.0338 -0.2032 -1.0212 0.1717 -0.1665 0.4319 -0.1140 -0.0185 -0.0920 91 N12 2px 0.1096 -0.2248 -0.1497 0.0517 -0.0518 -0.0831 0.1867 0.4644 0.0884 -0.5032 92 N12 2px -0.2145 0.4223 0.2071 -0.3029 0.0603 -0.0666 -0.5163 -1.3372 -0.4203 1.0794 93 N12 2py -0.0695 0.2724 0.1438 -0.1980 0.0072 0.1579 0.1118 -0.4392 0.0817 -0.1140 94 N12 2py 0.2163 -0.5392 -0.2799 -0.0489 0.0750 -0.5253 -0.2778 1.3637 -0.5183 0.3324 95 N12 2pz 0.1359 -0.2021 -0.1181 -0.1003 0.1376 -0.2599 -0.2355 0.2394 -0.1773 0.4621 96 N12 2pz -0.1153 0.4313 0.1944 -0.2293 -0.0732 0.7899 0.9110 -0.8843 0.6525 -1.4459 97 N3 1s -0.3926 -0.6824 0.3859 -0.1860 0.0239 0.4059 -0.0319 0.0667 0.0046 -0.0215 98 N3 2px -0.1636 0.1672 0.0845 0.0203 0.0096 -0.2452 -0.2464 -0.0216 -0.1520 -0.2929 99 N3 2px 0.4363 -0.2052 -0.2912 0.1203 -0.0558 0.6446 0.7171 0.1337 0.5814 0.6351 100 N3 2pz -0.1203 -0.0417 0.1042 -0.0108 0.0045 -0.0614 -0.1648 -0.0064 -0.0637 -0.1228 101 N3 2pz -0.0205 -0.0794 0.0527 -0.1689 0.1430 0.4013 0.5475 0.0850 0.2336 0.1467 102 N45 1s 0.4336 0.0751 0.5592 0.6676 0.7737 -0.0009 0.4251 0.0092 -0.1080 0.0094 103 N45 2px 0.0622 -0.2986 -0.1112 0.1336 -0.0487 -0.2333 0.1534 -0.4051 -0.1798 0.1269 104 N45 2px -0.0990 0.5901 0.3577 -0.1350 0.2838 0.6676 -0.2943 1.2121 0.6453 -0.1702 105 N45 2py -0.0761 0.3324 0.1355 -0.0033 0.1424 0.2559 0.1428 0.2938 -0.3010 0.0284 106 N45 2py 0.2815 -0.5808 -0.2009 0.3492 -0.1362 -0.6454 -0.2158 -0.9712 1.1494 -0.1513 107 N45 2pz -0.1725 0.2024 -0.0742 -0.0920 -0.1736 0.1980 0.2281 0.0900 -0.5257 0.0959 108 N45 2pz 0.2426 -0.2809 -0.0215 0.0659 -0.0543 -0.4734 -0.7485 -0.2563 1.8586 -0.1949 109 N6 1s -0.3284 -0.0704 -0.7608 0.1564 0.3608 0.2640 -0.0455 -0.1520 -0.0486 -0.0685 110 N6 2px -0.0223 0.1392 0.1140 -0.0775 -0.0179 -0.0016 -0.0370 0.0777 0.1461 0.1279 111 N6 2px 0.1116 -0.2762 0.0038 0.0581 -0.1036 -0.1445 0.1022 -0.1704 -0.5927 -0.3048 112 N6 2pz 0.1155 -0.1891 0.0432 0.0755 -0.1335 -0.0718 0.1079 -0.1103 -0.2381 -0.1521 113 N6 2pz -0.1008 0.3341 0.1519 -0.1641 0.1064 0.1516 -0.3518 0.4371 0.8585 0.4585 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0026 0.0456 -0.0063 0.0022 -0.0056 -0.0128 0.0035 0.0251 -0.1720 0.8251 2 FE1 1s 0.0008 -0.0514 -0.0067 -0.0066 -0.0395 -0.0031 0.0144 0.0194 -0.1650 0.8407 3 FE1 1s 0.0007 0.1630 0.0048 0.0169 0.0744 -0.0088 -0.0163 -0.0050 0.0963 -0.5192 4 FE1 1s -0.2267 -1.4552 -0.0284 -0.0947 -0.2459 0.0506 -0.0250 -0.1537 0.3335 0.4279 5 FE1 1s -0.1817 0.1861 0.9717 0.2790 -1.2345 -0.1830 -0.5015 1.4778 -8.3623 0.2798 6 FE1 1s 0.0512 0.0757 0.1356 0.0500 -0.0697 -0.0103 -0.1469 0.1309 -0.8605 0.0645 7 FE1 2px -0.0026 0.0135 -0.3676 0.1352 -0.0880 1.0897 -0.4172 0.1515 0.0257 0.0017 8 FE1 2px 0.0045 0.0064 -0.2471 0.0911 -0.0599 0.7512 -0.2884 0.1166 0.0205 0.0013 9 FE1 2px -0.0185 -0.0012 0.1411 -0.0497 0.0341 -0.4495 0.1738 -0.0968 -0.0170 -0.0007 10 FE1 2px 0.1503 0.1320 0.5966 -0.0114 -0.0352 0.5304 -0.2700 0.2694 0.1084 -0.0038 11 FE1 2px -0.0788 -0.4063 -1.1243 0.5573 0.0890 -0.6342 0.2992 3.2530 0.2908 -0.0492 12 FE1 2pz -0.0002 -0.0249 -0.0254 0.2067 1.1329 -0.1080 -0.4488 -0.0624 0.0700 -0.0093 13 FE1 2pz 0.0005 -0.0061 -0.0180 0.1422 0.7842 -0.0757 -0.3146 -0.0466 0.0560 -0.0140 14 FE1 2pz -0.0022 -0.0182 0.0122 -0.0860 -0.4828 0.0458 0.1941 0.0352 -0.0511 0.0254 15 FE1 2pz 0.1394 0.2927 0.0188 0.1422 0.7628 0.0679 -0.0066 -0.0725 0.1961 -0.0240 16 FE1 2pz 0.0525 0.8533 -0.4792 -0.1717 0.1883 -0.0058 0.4077 -0.5079 3.9259 -0.2318 17 FE1 3d0 -0.0019 -0.0033 0.0011 0.0008 0.0044 0.0009 -0.0003 -0.0009 0.0005 0.0018 18 FE1 3d0 0.0206 0.0560 -0.0097 -0.0066 -0.0334 -0.0190 -0.0272 0.0114 -0.0090 -0.0271 19 FE1 3d0 -0.3991 -1.1391 -0.0007 -0.0800 -0.1963 0.0899 0.0811 -0.2465 0.2085 0.0378 20 FE1 3d1+ 0.0023 -0.0032 -0.0036 -0.0028 0.0010 -0.0014 0.0009 0.0040 0.0003 0.0001 21 FE1 3d1+ -0.0329 0.0356 0.0051 0.0213 -0.0068 0.0069 -0.0040 -0.0268 -0.0047 -0.0011 22 FE1 3d1+ 0.3447 -0.0905 0.0697 -0.0198 -0.0013 -0.0690 0.0315 -0.6235 -0.0681 0.0086 23 FE1 3d2+ 0.0033 0.0015 -0.0007 -0.0009 0.0002 0.0005 -0.0001 -0.0036 -0.0013 0.0000 24 FE1 3d2+ -0.0250 -0.0171 0.0124 -0.0036 -0.0008 -0.0012 -0.0001 0.0128 0.0091 0.0006 25 FE1 3d2+ 0.4789 -0.1369 -0.4353 0.1513 0.0455 -0.0877 0.0546 0.8003 -0.0022 -0.0124 26 FE1 4f0 -0.0004 -0.0013 0.0002 0.0012 0.0050 0.0010 0.0037 0.0004 0.0019 0.0051 27 FE1 4f1+ -0.0011 0.0014 0.0038 -0.0024 0.0002 0.0007 -0.0003 -0.0001 -0.0004 -0.0001 28 FE1 4f2+ 0.0009 -0.0032 -0.0007 0.0024 -0.0001 -0.0022 0.0009 0.0036 0.0005 0.0000 29 FE1 4f3+ -0.0008 0.0019 -0.0009 -0.0007 -0.0031 -0.0001 0.0016 0.0000 0.0021 0.0023 30 FE2 1s 0.0060 0.0452 -0.0101 0.0016 0.0103 -0.0022 0.0111 0.0166 0.1319 1.5072 31 FE2 1s -0.0159 -0.0374 0.0028 0.0063 0.0215 0.0158 0.0428 0.0130 0.1246 1.5567 32 FE2 1s 0.0402 0.1290 -0.0182 -0.0116 -0.0373 -0.0343 -0.0688 -0.0028 -0.0718 -0.9874 33 FE2 1s -0.1797 -1.1974 0.1457 0.0711 0.1600 0.1113 0.1258 0.0477 -0.3306 0.9145 34 FE2 1s -0.0382 -0.5112 -0.9787 -0.2928 1.0738 0.2654 0.9024 -1.4042 8.7017 -0.7469 35 FE2 1s 0.0327 0.1189 -0.0800 -0.0446 0.1082 0.0068 0.0236 -0.2040 0.5642 -0.0042 36 FE2 2px -0.0880 0.0156 -0.1453 1.1647 -0.2329 -0.1575 0.0352 -0.2994 -0.0008 0.0016 37 FE2 2px -0.0252 0.0044 -0.1029 0.7963 -0.1602 -0.1120 0.0262 -0.2249 -0.0011 0.0014 38 FE2 2px -0.0574 0.0109 0.0729 -0.4647 0.0952 0.0766 -0.0209 0.1707 0.0026 -0.0014 39 FE2 2px 0.5293 -0.0758 0.5108 0.3334 -0.1085 -0.0511 -0.0293 -0.6262 0.0288 0.0110 40 FE2 2px -0.1355 0.0017 -2.4508 -0.8463 0.1160 -0.3133 0.3767 -2.3747 -0.5376 0.0274 41 FE2 2pz 0.0168 0.0163 0.0861 0.1249 0.4404 0.4554 1.0577 -0.0145 0.0603 0.0046 42 FE2 2pz 0.0055 0.0005 0.0587 0.0858 0.3030 0.3172 0.7381 -0.0111 0.0499 0.0154 43 FE2 2pz 0.0081 0.0238 -0.0348 -0.0520 -0.1874 -0.1977 -0.4603 0.0102 -0.0491 -0.0419 44 FE2 2pz -0.0267 -0.2936 0.0652 0.1209 0.5236 0.2567 0.5373 -0.0276 0.1955 0.2708 45 FE2 2pz -0.0979 -0.7401 -0.3570 -0.1749 0.3057 0.0043 0.0524 -0.6799 3.9794 -0.0525 46 FE2 3d0 0.0000 -0.0026 -0.0007 -0.0007 -0.0027 -0.0016 -0.0027 0.0006 -0.0012 -0.0036 47 FE2 3d0 0.0017 0.0413 -0.0031 0.0080 0.0443 0.0043 0.0023 -0.0037 0.0045 0.0057 48 FE2 3d0 0.0154 -0.6465 0.1847 0.0533 0.0318 0.0769 0.1729 0.0684 -0.0250 0.2277 49 FE2 3d1+ -0.0044 0.0004 0.0015 0.0014 -0.0003 0.0032 -0.0015 0.0012 0.0001 0.0001 50 FE2 3d1+ 0.0344 -0.0021 0.0001 -0.0177 0.0026 -0.0203 0.0090 -0.0210 -0.0004 0.0000 51 FE2 3d1+ 0.3603 -0.2029 -0.4892 -0.0382 0.0202 -0.1966 0.1263 -0.5108 -0.0927 0.0064 52 FE2 3d2+ -0.0020 0.0005 0.0029 0.0016 -0.0004 0.0001 -0.0002 0.0028 -0.0003 0.0000 53 FE2 3d2+ 0.0139 -0.0087 -0.0104 -0.0131 0.0038 -0.0055 0.0031 -0.0116 0.0027 0.0001 54 FE2 3d2+ 0.1721 0.1183 -0.5987 -0.0948 -0.0193 -0.0768 0.0858 -0.6450 -0.1451 0.0074 55 FE2 4f0 0.0012 0.0022 0.0003 0.0009 0.0045 -0.0001 -0.0010 -0.0005 0.0021 -0.0032 56 FE2 4f1+ -0.0018 0.0002 0.0027 0.0007 -0.0002 -0.0015 0.0004 -0.0015 0.0003 0.0001 57 FE2 4f2+ 0.0024 -0.0013 0.0010 0.0022 -0.0003 -0.0020 0.0005 0.0020 0.0008 0.0000 58 FE2 4f3+ 0.0008 0.0011 0.0003 0.0004 0.0009 0.0012 0.0029 0.0004 -0.0019 0.0037 59 H1 1s 0.1024 -0.2539 0.0634 0.0224 -0.0197 0.0326 0.0020 -0.0116 0.0113 0.0031 60 H1 1s -0.6003 1.5916 -1.1045 -0.0138 0.1304 -0.2792 0.0407 0.2424 -0.1474 -0.1522 61 H23 1s -0.2321 -0.3943 -0.0196 -0.0278 -0.0152 0.0057 0.0422 -0.0204 0.0098 0.0055 62 H23 1s 1.4291 2.6517 0.8101 0.0521 0.1103 -0.0046 -0.3830 -0.0188 -0.0074 -0.2855 63 O1 1s -0.1365 -0.0690 0.2099 -0.0130 -0.0045 0.0307 -0.0307 -0.0382 0.0189 -0.0480 64 O1 1s -0.3339 -0.3730 0.7609 -0.0728 0.0024 0.0763 -0.1259 -0.1349 0.0755 -0.1324 65 O1 2px -0.0087 0.0248 -0.0135 0.0225 -0.0062 0.0146 -0.0019 0.0021 -0.0011 -0.0146 66 O1 2px 0.1022 -0.3138 0.1411 -0.0651 -0.0202 0.0089 0.0536 -0.0322 0.0212 0.1483 67 O1 2px 0.5579 -1.5072 2.9513 0.1441 -0.2575 0.7698 -0.3274 -0.6792 0.3381 0.2117 68 O1 2pz -0.0111 0.0028 0.0067 0.0022 0.0048 0.0033 -0.0006 0.0067 -0.0013 -0.0027 69 O1 2pz 0.0858 -0.0259 -0.0191 0.0429 0.0131 -0.0599 0.0418 -0.0641 0.0379 0.0289 70 O1 2pz -0.4791 -0.0221 -0.3605 -0.3368 0.0846 0.0977 0.0708 -1.7123 0.2560 -0.0829 71 O1 3d0 -0.0097 -0.0091 -0.0011 -0.0005 -0.0042 0.0023 0.0094 0.0026 0.0002 0.0021 72 O1 3d1+ -0.0002 -0.0013 0.0051 0.0054 -0.0047 -0.0035 -0.0029 0.0278 0.0005 -0.0066 73 O1 3d2+ 0.0036 0.0243 0.0014 0.0042 -0.0004 0.0028 -0.0041 -0.0010 -0.0009 -0.0093 74 O23 1s 0.0800 -0.2037 -0.1795 0.0113 -0.0017 -0.0243 0.0146 -0.0002 -0.0148 -0.0976 75 O23 1s 0.0846 -0.8524 -0.6604 0.0706 0.0137 -0.0777 -0.0079 0.0038 -0.0306 -0.2723 76 O23 2px 0.0050 -0.0197 0.0135 0.0130 -0.0030 0.0136 -0.0103 -0.0086 -0.0008 0.0148 77 O23 2px 0.0327 0.2489 -0.1378 -0.0522 0.0487 -0.1043 -0.0135 0.0626 -0.0038 -0.1483 78 O23 2px 1.5112 1.6768 2.7007 0.2182 -0.0549 0.5874 -0.6773 -0.6049 0.0503 -0.1763 79 O23 2py -0.0277 -0.0300 -0.0208 0.0188 0.0002 0.0076 -0.0092 0.0044 -0.0033 0.0251 80 O23 2py 0.2848 0.4314 0.1727 -0.0318 0.0422 -0.0359 -0.1111 -0.0350 0.0205 -0.2532 81 O23 2py 0.8207 2.5265 1.5043 0.0949 0.0992 0.1700 -0.5751 -0.1739 0.0246 -0.3260 82 O23 2pz 0.0236 -0.0020 -0.0075 0.0014 0.0099 -0.0017 0.0039 -0.0043 -0.0022 -0.0054 83 O23 2pz -0.1808 0.0298 0.0205 -0.0364 0.0461 0.0809 0.0011 0.0284 0.0706 0.0574 84 O23 2pz 0.4236 -0.6971 0.0368 0.2453 0.2600 0.0608 0.0550 1.2010 1.1430 -0.2335 85 O23 3d2- 0.0072 0.0438 0.0185 -0.0068 0.0039 -0.0048 -0.0040 0.0004 -0.0031 -0.0160 86 O23 3d1- -0.0055 -0.0039 0.0080 0.0010 0.0080 0.0094 0.0014 0.0163 0.0088 0.0110 87 O23 3d0 0.0059 -0.0135 0.0069 -0.0010 -0.0089 0.0087 0.0157 -0.0044 0.0009 0.0045 88 O23 3d1+ 0.0091 -0.0074 0.0006 0.0150 0.0055 -0.0129 0.0078 0.0194 0.0042 0.0060 89 O23 3d2+ -0.0090 -0.0147 0.0406 -0.0041 -0.0006 0.0051 -0.0018 -0.0059 -0.0004 0.0093 90 N12 1s -0.0303 -0.0446 -0.0476 0.0050 -0.0355 -0.0313 0.0263 0.1427 0.1574 -0.0047 91 N12 2px 0.2566 -0.0100 -0.1194 0.0256 0.0025 0.0017 -0.0004 0.1170 0.0111 -0.0001 92 N12 2px -0.7326 -0.0165 0.6128 -0.1123 0.0248 0.1019 -0.0554 -0.6478 -0.0230 0.0319 93 N12 2py -0.0257 0.0967 0.0239 -0.0040 0.0049 -0.0037 -0.0115 0.0194 0.0189 0.0021 94 N12 2py 0.1341 -0.4641 -0.0632 0.0163 0.0820 0.1009 0.0036 -0.1594 -0.0620 0.0433 95 N12 2pz -0.1544 -0.1128 -0.0230 0.0082 0.0163 -0.0154 0.0194 0.0069 0.0964 0.0015 96 N12 2pz 0.4161 0.4398 0.2150 -0.0323 0.0424 0.1384 -0.1720 -0.1481 -0.5567 0.0277 97 N3 1s 0.0460 0.0243 0.0183 -0.0297 -0.0338 0.0260 0.0000 -0.1588 0.0838 -0.0022 98 N3 2px 0.0592 -0.1272 -0.0296 0.0016 -0.0134 0.0279 -0.0019 0.0305 0.0058 0.0005 99 N3 2px -0.0351 0.4557 0.2205 -0.0396 -0.0472 0.0246 -0.0479 -0.2580 -0.0171 -0.0297 100 N3 2pz 0.0433 -0.0180 0.0126 -0.0159 -0.0079 0.0199 -0.0027 -0.0699 0.0558 0.0002 101 N3 2pz 0.0235 0.0141 -0.1530 0.1025 0.0736 -0.1543 0.0197 0.4062 -0.2771 0.0091 102 N45 1s 0.0373 -0.0817 -0.0784 -0.0334 0.0283 -0.0007 0.0445 -0.1014 -0.1824 0.0159 103 N45 2px 0.5122 -0.0370 -0.1431 0.0109 -0.0047 -0.0266 0.0151 -0.0973 -0.0313 0.0031 104 N45 2px -1.1323 -0.0135 0.7490 0.0262 -0.0365 0.1051 -0.1292 0.4280 0.1694 0.0479 105 N45 2py -0.0233 0.0282 0.0143 -0.0006 0.0107 -0.0063 -0.0055 0.0036 -0.0335 0.0033 106 N45 2py 0.1052 -0.1511 0.0772 0.0716 -0.1228 -0.0054 -0.0622 0.0265 0.1475 0.0897 107 N45 2pz 0.2784 0.0123 0.0131 0.0205 0.0183 -0.0002 0.0159 0.0084 0.0786 -0.0041 108 N45 2pz -0.6301 -0.0874 -0.1576 -0.1232 -0.0121 0.0432 0.0742 -0.0884 -0.5063 -0.0259 109 N6 1s -0.0276 -0.0317 0.1290 0.0565 0.0011 0.0331 -0.0098 0.1195 -0.0580 0.0064 110 N6 2px 0.2382 -0.0760 -0.0573 0.0029 -0.0036 -0.0187 0.0169 -0.0428 0.0132 -0.0017 111 N6 2px -0.4782 0.2539 0.3880 0.0950 0.0271 0.1003 -0.0474 0.2021 -0.0173 -0.0531 112 N6 2pz -0.3141 0.1012 -0.0416 -0.0240 0.0136 0.0112 0.0104 -0.0315 0.0241 -0.0018 113 N6 2pz 0.7690 -0.2993 0.3234 0.1752 -0.0395 -0.0056 0.0018 0.2192 -0.1593 -0.0150 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5020 0.0159 0.0700 2 FE1 1s -1.5696 0.0213 0.0904 3 FE1 1s 1.0221 -0.0263 -0.0834 4 FE1 1s -1.0884 0.0321 0.4232 5 FE1 1s 2.0375 3.8617 -7.0020 6 FE1 1s -0.1059 0.2272 -5.0770 7 FE1 2px -0.0062 -0.0036 0.0029 8 FE1 2px -0.0052 -0.0033 0.0024 9 FE1 2px 0.0046 0.0038 -0.0021 10 FE1 2px -0.0155 -0.0053 0.0271 11 FE1 2px -0.0176 -0.2186 -0.0109 12 FE1 2pz -0.0048 -0.0336 0.0031 13 FE1 2pz 0.0068 -0.0279 0.0030 14 FE1 2pz -0.0363 0.0263 -0.0050 15 FE1 2pz 0.4725 -0.0479 0.1287 16 FE1 2pz -0.4975 -1.5097 3.9099 17 FE1 3d0 0.0099 0.0005 -0.0008 18 FE1 3d0 -0.0536 -0.0102 0.0010 19 FE1 3d0 -0.3922 0.1332 0.2340 20 FE1 3d1+ -0.0002 -0.0003 0.0000 21 FE1 3d1+ 0.0026 0.0015 0.0010 22 FE1 3d1+ 0.0057 0.0562 -0.0097 23 FE1 3d2+ 0.0001 0.0004 -0.0006 24 FE1 3d2+ -0.0015 -0.0028 0.0035 25 FE1 3d2+ 0.0009 -0.0172 -0.0342 26 FE1 4f0 0.0013 -0.0013 -0.0002 27 FE1 4f1+ 0.0003 0.0004 0.0002 28 FE1 4f2+ -0.0001 -0.0001 -0.0001 29 FE1 4f3+ -0.0038 -0.0016 0.0007 30 FE2 1s 0.8264 0.0114 -0.0258 31 FE2 1s 0.8748 0.0171 -0.0385 32 FE2 1s -0.5831 -0.0225 0.0414 33 FE2 1s 0.6843 0.2536 -0.3628 34 FE2 1s -1.9190 -1.8819 7.4085 35 FE2 1s 0.1058 -2.1401 4.6665 36 FE2 2px 0.0008 0.0045 0.0030 37 FE2 2px 0.0007 0.0040 0.0025 38 FE2 2px -0.0008 -0.0043 -0.0017 39 FE2 2px -0.0036 0.0437 0.0127 40 FE2 2px 0.0488 0.0774 -0.0359 41 FE2 2pz -0.0094 0.0097 0.0090 42 FE2 2pz -0.0023 0.0070 0.0085 43 FE2 2pz -0.0156 -0.0024 -0.0121 44 FE2 2pz 0.3773 -0.1134 0.1266 45 FE2 2pz -0.5644 -1.4400 3.9637 46 FE2 3d0 -0.0093 -0.0003 0.0019 47 FE2 3d0 0.0606 -0.0078 -0.0111 48 FE2 3d0 0.3015 0.2159 -0.1116 49 FE2 3d1+ 0.0000 0.0008 -0.0005 50 FE2 3d1+ 0.0000 -0.0037 0.0025 51 FE2 3d1+ 0.0053 0.0365 -0.0079 52 FE2 3d2+ 0.0002 0.0003 -0.0005 53 FE2 3d2+ -0.0013 -0.0011 0.0032 54 FE2 3d2+ 0.0197 0.0081 -0.0210 55 FE2 4f0 0.0038 0.0003 0.0002 56 FE2 4f1+ 0.0000 0.0001 0.0001 57 FE2 4f2+ -0.0001 -0.0001 0.0001 58 FE2 4f3+ 0.0016 -0.0008 -0.0006 59 H1 1s -0.0024 0.0084 -0.0003 60 H1 1s 0.0649 -0.1418 -0.0464 61 H23 1s -0.0022 0.0142 -0.0037 62 H23 1s 0.0795 -0.2149 -0.0204 63 O1 1s 0.0134 -0.0233 -0.0017 64 O1 1s 0.0353 -0.0410 0.0012 65 O1 2px 0.0047 0.0044 -0.0007 66 O1 2px -0.0502 -0.0085 0.0115 67 O1 2px -0.1007 0.4275 0.1329 68 O1 2pz -0.0087 0.0007 0.0024 69 O1 2pz 0.0974 -0.0070 -0.0141 70 O1 2pz -0.3659 -0.1198 0.5831 71 O1 3d0 -0.0012 -0.0013 -0.0004 72 O1 3d1+ -0.0215 0.0011 -0.0023 73 O1 3d2+ 0.0030 -0.0013 -0.0007 74 O23 1s 0.0313 -0.0589 -0.0180 75 O23 1s 0.0889 -0.1265 -0.0476 76 O23 2px -0.0044 -0.0030 -0.0007 77 O23 2px 0.0469 -0.0002 -0.0013 78 O23 2px 0.0418 -0.2238 -0.0717 79 O23 2py -0.0070 -0.0071 -0.0002 80 O23 2py 0.0739 0.0160 -0.0028 81 O23 2py 0.0843 -0.5504 -0.0670 82 O23 2pz -0.0171 0.0014 0.0049 83 O23 2pz 0.1906 -0.0150 -0.0302 84 O23 2pz -0.7828 -0.4309 1.1797 85 O23 3d2- 0.0055 -0.0024 -0.0020 86 O23 3d1- 0.0361 -0.0054 0.0044 87 O23 3d0 -0.0023 -0.0016 -0.0004 88 O23 3d1+ 0.0207 -0.0017 0.0015 89 O23 3d2+ -0.0025 0.0038 -0.0008 90 N12 1s -0.0400 -0.1109 -0.0054 91 N12 2px -0.0054 -0.0260 -0.0184 92 N12 2px -0.0491 0.1517 0.1261 93 N12 2py -0.0047 -0.0389 -0.0274 94 N12 2py -0.0981 0.2319 0.1751 95 N12 2pz -0.0103 -0.0431 0.0104 96 N12 2pz 0.0076 0.2133 -0.1613 97 N3 1s -0.0196 -0.0518 0.0073 98 N3 2px -0.0037 0.0152 0.0110 99 N3 2px 0.0751 -0.0898 -0.0912 100 N3 2pz -0.0087 -0.0261 0.0074 101 N3 2pz 0.0119 0.1048 -0.0954 102 N45 1s 0.0381 -0.0556 -0.0239 103 N45 2px 0.0033 -0.0236 0.0049 104 N45 2px 0.0210 0.1478 -0.0317 105 N45 2py 0.0027 -0.0370 0.0116 106 N45 2py 0.0596 0.2298 -0.0729 107 N45 2pz -0.0093 0.0057 0.0152 108 N45 2pz 0.0299 0.0382 -0.1802 109 N6 1s 0.0162 -0.0305 -0.0123 110 N6 2px -0.0019 0.0244 -0.0075 111 N6 2px -0.0362 -0.1432 0.0476 112 N6 2pz -0.0025 -0.0015 0.0102 113 N6 2pz 0.0033 0.0320 -0.0929 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9902 1.9893 1.9879 1.9872 1.9852 1.9736 1.9707 1.9704 1.9662 1.0224 1 FE1 2py 0.0677 0.0330 -0.0055 0.0806 -0.0003 -0.0075 0.0041 0.0130 -0.0061 0.0003 2 FE1 2py 0.4448 0.2175 -0.0362 0.5364 -0.0019 -0.0517 0.0286 0.0897 -0.0421 0.0024 3 FE1 2py 0.2299 0.1114 -0.0024 0.3051 -0.0042 -0.0194 0.0133 0.0428 -0.0163 -0.0031 4 FE1 2py 0.0293 -0.0120 -0.0009 -0.0079 0.0341 0.0067 -0.0167 -0.0552 0.0741 -0.0254 5 FE1 2py 0.1335 0.0935 -0.0960 -0.1851 -0.0555 -0.0067 0.0026 0.0026 -0.0191 0.0229 6 FE1 3d2- 0.0105 0.0085 -0.0222 -0.0190 -0.0017 0.0180 0.0117 0.0449 -0.0230 0.1876 7 FE1 3d2- 0.0195 0.0130 -0.0234 -0.0281 -0.0045 0.0182 0.0068 0.0265 -0.0175 0.0643 8 FE1 3d2- 0.0372 -0.0070 -0.0532 -0.0406 0.0708 -0.0486 0.0033 0.0056 0.0067 0.0086 9 FE1 3d1- 0.0120 0.0153 -0.0308 -0.0272 -0.0026 -0.0309 0.0152 0.0481 -0.0135 -0.5908 10 FE1 3d1- 0.0264 0.0226 -0.0354 -0.0416 -0.0051 -0.0227 0.0082 0.0244 -0.0163 -0.1886 11 FE1 3d1- 0.1160 0.0842 -0.0779 -0.1658 -0.0655 0.0034 0.0115 0.0382 -0.0614 0.0609 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0015 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0004 -0.0019 0.0003 -0.0001 14 FE1 4f1- -0.0027 -0.0017 0.0007 -0.0034 0.0001 0.0009 -0.0004 -0.0013 -0.0008 0.0002 15 FE2 2py 0.0246 -0.0816 -0.0366 0.0104 -0.0624 -0.0077 0.0002 0.0009 0.0172 -0.0008 16 FE2 2py 0.1622 -0.5399 -0.2435 0.0692 -0.4200 -0.0532 0.0012 0.0064 0.1198 -0.0055 17 FE2 2py 0.0816 -0.2743 -0.1111 0.0364 -0.2237 -0.0170 0.0017 0.0042 0.0417 0.0038 18 FE2 2py 0.0459 -0.0197 -0.0182 -0.0429 0.0470 0.0366 0.0000 0.0312 -0.1419 0.0280 19 FE2 2py 0.0074 -0.1162 -0.0618 0.0447 0.2480 -0.0341 -0.0087 -0.0266 0.0138 -0.0239 20 FE2 3d2- 0.0014 -0.0102 -0.0195 0.0073 0.0396 0.0397 -0.0051 0.0079 0.0958 -0.2627 21 FE2 3d2- -0.0002 -0.0158 -0.0173 0.0098 0.0453 0.0281 -0.0032 0.0022 0.0592 -0.0687 22 FE2 3d2- 0.0639 0.0017 -0.0632 -0.0699 0.0532 0.0081 -0.0032 0.0125 0.0271 0.0084 23 FE2 3d1- 0.0033 0.0161 0.0367 -0.0079 -0.0624 0.0527 -0.0055 -0.0174 -0.1008 -0.5906 24 FE2 3d1- 0.0007 0.0260 0.0347 -0.0099 -0.0744 0.0351 -0.0013 -0.0048 -0.0582 -0.1324 25 FE2 3d1- 0.0301 0.0962 0.0200 -0.0776 -0.1825 0.0560 0.0002 0.0378 -0.0790 0.0649 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0019 -0.0005 0.0001 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0015 0.0002 0.0011 0.0022 0.0003 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0016 -0.0002 0.0006 29 H23 1s -0.0434 0.0328 -0.1462 0.0412 0.0002 0.0804 -0.0725 -0.2733 -0.1471 -0.0013 30 H23 1s -0.0845 0.0118 0.0744 0.0936 -0.1151 0.0381 -0.0323 -0.1038 -0.0661 -0.0017 31 O1 2py 0.0272 -0.0163 0.0034 -0.0051 0.0104 0.4669 0.3568 0.0329 0.0627 0.0094 32 O1 2py 0.0134 -0.0122 0.0100 0.0057 -0.0015 0.3856 0.3027 0.0283 0.0567 0.0047 33 O1 2py -0.0825 0.0091 0.0942 0.0865 -0.1116 0.0960 0.0856 0.0077 0.0090 -0.0053 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0012 0.0039 0.0009 0.0010 -0.0005 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0003 -0.0023 -0.0019 -0.0001 -0.0005 0.0010 36 O23 1s 0.2665 -0.1783 0.5157 -0.1411 0.0415 -0.0225 -0.0205 -0.0823 -0.0538 -0.0031 37 O23 1s -0.3857 0.2241 -0.5387 0.2325 -0.1352 0.0896 0.0386 0.1770 0.0739 0.0165 38 O23 2px -0.0354 0.0194 0.0315 -0.0107 -0.0134 -0.4443 0.6639 0.0198 0.1364 -0.0136 39 O23 2px -0.0429 0.0218 0.0229 0.0017 -0.0277 -0.3626 0.5560 0.0186 0.1088 -0.0033 40 O23 2px 0.0142 0.0073 -0.0035 -0.0240 0.0033 -0.0879 0.1415 -0.0150 0.0233 0.0127 41 O23 2py -0.0107 0.0041 0.0527 -0.0263 -0.0049 0.0659 -0.2056 0.6602 0.2913 -0.0007 42 O23 2py -0.0503 0.0181 0.0563 0.0155 -0.0568 0.0584 -0.1743 0.5579 0.2429 0.0064 43 O23 2py -0.1374 0.0168 0.1733 0.1346 -0.1945 0.0294 -0.0569 0.1256 0.0438 0.0110 44 O23 2pz -0.0400 -0.0717 -0.0463 0.0071 0.0269 -0.0307 0.1253 0.3707 -0.6923 0.0574 45 O23 2pz -0.0515 -0.0922 -0.0298 0.0399 0.0648 -0.0366 0.1037 0.2982 -0.5548 0.0509 46 O23 2pz 0.1076 0.1407 -0.0482 -0.1874 -0.2146 0.0521 0.0323 0.1092 -0.1328 0.0698 47 O23 3d2- -0.0095 0.0061 -0.0172 0.0053 -0.0020 0.0066 -0.0076 -0.0120 -0.0068 -0.0004 48 O23 3d1- -0.0016 -0.0052 0.0008 0.0019 0.0042 -0.0005 0.0010 -0.0048 -0.0013 -0.0035 49 O23 3d0 0.0007 -0.0004 0.0082 -0.0017 -0.0013 -0.0021 0.0026 0.0120 0.0127 0.0004 50 O23 3d1+ -0.0017 -0.0041 0.0002 0.0016 0.0028 0.0023 -0.0038 -0.0001 -0.0014 -0.0030 51 O23 3d2+ 0.0044 -0.0030 0.0102 -0.0032 0.0010 -0.0033 -0.0029 0.0116 0.0049 -0.0003 52 N12 1s 0.0740 0.0398 -0.0576 -0.0950 -0.0060 -0.0101 0.0022 0.0052 -0.0079 0.0087 53 N12 2px -0.1848 -0.0978 0.1443 0.2413 0.0123 0.0253 -0.0028 -0.0110 0.0167 -0.0218 54 N12 2px -0.1837 -0.0945 0.1503 0.2402 -0.0004 0.0330 -0.0096 -0.0131 0.0154 -0.0398 55 N12 2py -0.3147 -0.1665 0.2471 0.4118 0.0209 0.0420 -0.0106 -0.0215 0.0333 -0.0454 56 N12 2py -0.3988 -0.2104 0.3058 0.5190 0.0287 0.0476 -0.0077 -0.0203 0.0381 -0.0868 57 N12 2pz -0.2632 -0.1389 0.2056 0.3434 0.0172 0.0302 -0.0070 -0.0168 0.0237 -0.0402 58 N12 2pz -0.3094 -0.1705 0.2374 0.4086 0.0391 0.0354 -0.0112 -0.0283 0.0525 -0.0737 59 N3 2py 0.0024 0.0013 -0.0012 -0.0028 -0.0002 -0.0007 0.0006 -0.0021 0.0022 -0.0037 60 N3 2py -0.0403 -0.0244 0.0221 0.0518 0.0162 -0.0039 -0.0008 0.0040 0.0045 -0.0086 61 N45 1s 0.0146 -0.0527 -0.0390 0.0080 0.1197 -0.0129 -0.0010 -0.0044 0.0157 -0.0113 62 N45 2px -0.0373 0.1292 0.0964 -0.0176 -0.3012 0.0315 0.0045 0.0080 -0.0321 0.0286 63 N45 2px -0.0515 0.1210 0.1062 0.0010 -0.2939 0.0188 0.0061 0.0067 -0.0392 0.0325 64 N45 2py -0.0638 0.2203 0.1648 -0.0304 -0.5155 0.0511 0.0028 0.0182 -0.0639 0.0546 65 N45 2py -0.0843 0.2882 0.2071 -0.0395 -0.6605 0.0607 0.0033 0.0252 -0.0650 0.0819 66 N45 2pz 0.0529 -0.1812 -0.1351 0.0245 0.4222 -0.0359 -0.0029 -0.0110 0.0475 -0.0456 67 N45 2pz 0.0381 -0.2040 -0.1355 0.0513 0.4653 -0.0757 -0.0033 -0.0381 0.0748 -0.0699 68 N6 2py 0.0005 -0.0020 -0.0013 0.0001 0.0039 -0.0017 0.0021 0.0008 -0.0038 0.0024 69 N6 2py 0.0034 0.0346 0.0088 -0.0195 -0.0662 0.0136 0.0001 0.0054 0.0036 0.0119 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0122 0.9920 0.9818 0.0215 0.0192 0.0182 0.0136 0.0092 0.0068 0.0062 1 FE1 2py 0.0004 -0.0010 -0.0011 0.0076 0.0085 0.0175 -0.0002 -0.0341 0.0090 0.0328 2 FE1 2py 0.0028 -0.0069 -0.0079 0.0612 0.0702 0.1443 -0.0016 -0.3015 0.0823 0.3070 3 FE1 2py -0.0052 0.0019 0.0026 -0.0201 -0.0064 -0.0345 0.0010 0.1763 -0.0683 -0.2433 4 FE1 2py 0.0091 0.0414 0.0015 -0.0073 -0.1995 -0.3791 0.0072 0.3393 -0.0106 -0.5998 5 FE1 2py 0.0264 -0.0382 -0.0267 0.0142 0.0273 0.0190 0.0026 0.0460 0.1267 0.0804 6 FE1 3d2- -0.5958 0.5959 -0.1881 0.0822 -0.0150 -0.0232 -0.0042 0.1699 -0.1914 0.3275 7 FE1 3d2- -0.1801 0.1739 -0.0604 -0.0628 -0.0097 0.0030 0.0036 -0.2239 0.2521 -0.6354 8 FE1 3d2- 0.0451 -0.0012 -0.0380 0.0792 0.0238 0.0441 -0.0051 -0.0545 0.1378 0.0167 9 FE1 3d1- -0.2019 0.2031 0.5929 -0.0621 0.0373 -0.0276 0.0034 0.1060 0.3915 0.2668 10 FE1 3d1- -0.0596 0.0558 0.1859 0.0276 -0.0602 0.0100 -0.0040 -0.1520 -0.7079 -0.5820 11 FE1 3d1- 0.0296 -0.0890 -0.0285 -0.0475 0.1238 0.2058 -0.0024 -0.0640 -0.0679 0.2870 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0099 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 0.0003 0.0001 0.0049 -0.0002 0.0014 -0.0001 0.0052 0.0031 0.0027 14 FE1 4f1- -0.0001 -0.0002 -0.0001 -0.0026 0.0023 0.0058 0.0002 0.0019 0.0126 0.0073 15 FE2 2py 0.0009 0.0015 -0.0014 0.0179 -0.0057 -0.0199 0.0001 -0.0313 0.0236 -0.0140 16 FE2 2py 0.0067 0.0110 -0.0103 0.1441 -0.0458 -0.1629 0.0008 -0.2719 0.2133 -0.1281 17 FE2 2py -0.0060 -0.0031 0.0033 -0.0391 0.0170 0.0411 0.0018 0.1677 -0.1616 0.0973 18 FE2 2py 0.0039 -0.0506 0.0099 -0.3517 0.1170 0.5204 -0.0328 0.4116 -0.3773 0.4087 19 FE2 2py 0.0321 0.0445 -0.0189 0.0664 -0.0292 0.0019 -0.0097 0.1193 0.0355 -0.0154 20 FE2 3d2- -0.5882 -0.5872 -0.2579 0.0728 0.0212 0.1029 0.0012 0.1385 0.0463 -0.2373 21 FE2 3d2- -0.1291 -0.1219 -0.0619 -0.0689 -0.0215 -0.0988 -0.0013 -0.2169 -0.1225 0.4465 22 FE2 3d2- 0.0454 0.0054 -0.0238 -0.0518 -0.0026 -0.1270 -0.0162 -0.1202 0.0911 0.1041 23 FE2 3d1- 0.2651 0.2626 -0.5856 0.0702 -0.0150 0.0105 -0.0034 -0.1101 -0.2495 0.0738 24 FE2 3d1- 0.0524 0.0476 -0.1260 -0.0511 0.0203 -0.0123 0.0052 0.1940 0.4932 -0.1826 25 FE2 3d1- -0.0366 -0.0925 0.0367 -0.2414 0.0680 0.2019 -0.0274 0.0248 -0.0869 0.2622 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0102 0.0000 -0.0003 0.0003 27 FE2 4f2- 0.0010 0.0008 0.0002 -0.0048 0.0000 -0.0024 0.0002 -0.0090 0.0001 0.0039 28 FE2 4f1- -0.0004 -0.0001 0.0005 -0.0007 -0.0017 -0.0047 0.0002 0.0074 0.0127 0.0042 29 H23 1s -0.0380 -0.0058 0.0431 -0.0434 -0.5339 0.2135 -0.0071 -0.1746 -0.0974 0.0026 30 H23 1s -0.0775 -0.0064 0.0682 -0.1062 -0.6578 0.2613 -0.0181 -0.1457 -0.0540 -0.0124 31 O1 2py 0.0452 0.0027 0.0652 0.6308 -0.0725 0.2002 -0.5560 0.2009 0.0406 0.0052 32 O1 2py 0.0388 0.0018 0.0622 -0.3660 0.0589 -0.1450 0.5275 -0.2502 -0.1230 -0.0075 33 O1 2py -0.0403 -0.0038 0.0429 -0.1762 0.0359 -0.0608 0.3439 -0.1980 -0.1534 -0.0450 34 O1 3d2- 0.0010 -0.0003 0.0012 0.0132 0.0078 -0.0029 0.0418 -0.0592 -0.1050 -0.0117 35 O1 3d1- -0.0006 0.0008 -0.0006 0.0100 -0.0045 -0.0082 -0.0046 0.0029 0.0727 -0.1490 36 O23 1s -0.0876 -0.0035 0.0649 0.1884 -0.3489 0.1316 -0.0035 -1.1049 -0.0268 0.0663 37 O23 1s 0.1337 -0.0112 -0.0862 -0.1475 0.2623 -0.0227 -0.0084 -0.2327 0.1133 0.1097 38 O23 2px 0.0110 0.0062 -0.1066 -0.7560 -0.4511 0.0119 -0.9082 0.0038 0.1081 0.0244 39 O23 2px 0.0193 0.0006 -0.1054 0.3725 0.0483 0.1118 0.8472 0.0972 0.0852 0.0488 40 O23 2px 0.0295 -0.0014 -0.0340 0.2095 -0.0310 0.0474 0.5423 -0.0099 0.0863 0.0367 41 O23 2py 0.1127 0.0186 -0.0492 0.0202 -0.9505 0.4372 0.5232 0.4256 0.2371 0.0764 42 O23 2py 0.1141 0.0072 -0.0541 -0.1272 0.2169 -0.1127 -0.4998 -0.3504 -0.0566 0.0364 43 O23 2py -0.0308 -0.0140 0.0281 -0.0699 0.0489 -0.0475 -0.3330 -0.4483 -0.1639 -0.0107 44 O23 2pz -0.0354 -0.1840 0.0034 0.2377 -0.4570 -1.0715 -0.0090 0.1249 -0.0887 0.2569 45 O23 2pz -0.0199 -0.1637 -0.0043 -0.0684 0.2613 0.5765 0.0134 -0.1461 0.1218 -0.0635 46 O23 2pz -0.0004 -0.1185 -0.0083 -0.1913 0.2272 0.2652 0.0127 -0.2105 0.1488 -0.0487 47 O23 3d2- -0.0028 -0.0004 0.0044 0.0022 -0.0551 0.0198 -0.0437 -0.1274 -0.1790 -0.0382 48 O23 3d1- -0.0009 0.0055 0.0005 0.0030 -0.0114 -0.0140 0.0047 0.0361 -0.0016 -0.1335 49 O23 3d0 0.0010 0.0019 -0.0037 -0.0064 0.0360 -0.0401 0.0002 -0.0970 0.2158 0.0499 50 O23 3d1+ 0.0002 0.0021 0.0010 -0.0111 -0.0004 0.0025 -0.0105 0.0184 -0.0857 0.0961 51 O23 3d2+ 0.0029 0.0000 -0.0012 0.0125 0.0431 -0.0159 -0.0691 0.0014 -0.0169 0.0063 52 N12 1s 0.0093 -0.0126 -0.0101 0.0155 0.0052 0.0234 -0.0003 -0.0354 0.0169 0.0356 53 N12 2px -0.0330 0.0394 0.0256 -0.0354 -0.0130 -0.0474 0.0092 0.0478 -0.0295 -0.1315 54 N12 2px -0.0534 0.0478 0.0519 -0.0396 -0.0419 -0.0462 -0.0144 0.0097 -0.1584 -0.1974 55 N12 2py -0.0516 0.0642 0.0512 -0.0550 -0.0329 -0.0988 -0.0034 0.1081 -0.1036 -0.2204 56 N12 2py -0.1014 0.1185 0.0933 -0.0372 -0.0655 -0.0847 0.0081 -0.1008 -0.1933 -0.4191 57 N12 2pz -0.0415 0.0501 0.0444 -0.0344 -0.0221 -0.0645 0.0009 0.0853 -0.0967 -0.1669 58 N12 2pz -0.0776 0.1061 0.0705 -0.0246 -0.0916 -0.1390 0.0011 -0.0316 -0.1215 -0.4121 59 N3 2py 0.0027 -0.0020 0.0034 0.0032 -0.0051 -0.0081 0.0045 0.0127 -0.0243 0.0040 60 N3 2py -0.0048 0.0172 0.0015 0.0115 0.0060 0.0000 -0.0084 -0.0593 0.0400 -0.0356 61 N45 1s 0.0147 0.0176 -0.0122 0.0313 -0.0124 -0.0238 0.0002 -0.0308 0.0596 -0.0318 62 N45 2px -0.0447 -0.0490 0.0317 -0.0664 0.0199 0.0402 0.0101 0.0405 -0.1318 0.0954 63 N45 2px -0.0578 -0.0523 0.0431 -0.0133 0.0110 0.0803 0.0091 0.0160 -0.1095 0.0221 64 N45 2py -0.0742 -0.0843 0.0583 -0.1150 0.0439 0.1004 -0.0070 0.0869 -0.2433 0.1476 65 N45 2py -0.1154 -0.1298 0.0845 -0.0859 0.0175 0.0695 -0.0102 -0.1125 -0.1498 0.1578 66 N45 2pz 0.0599 0.0656 -0.0479 0.0724 -0.0284 -0.0713 0.0005 -0.0737 0.1955 -0.1093 67 N45 2pz 0.0862 0.1128 -0.0640 0.2008 -0.0500 -0.1201 0.0165 0.0631 0.1564 -0.2223 68 N6 2py 0.0017 0.0005 0.0016 0.0008 0.0044 0.0153 0.0060 0.0089 -0.0078 -0.0089 69 N6 2py -0.0068 -0.0183 0.0042 -0.0309 -0.0012 -0.0365 -0.0025 -0.0700 0.0172 0.0617 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0346 0.0025 0.0465 0.0313 0.0036 -0.0136 0.0006 -0.0040 0.0001 -0.0305 2 FE1 2py 0.3246 0.0258 0.4493 0.3119 0.0386 -0.1356 0.0050 -0.0331 0.0013 -0.3319 3 FE1 2py -0.2718 -0.0186 -0.4256 -0.3488 -0.0448 0.1563 -0.0082 0.0522 -0.0006 0.4043 4 FE1 2py -0.4253 0.0748 -0.5388 0.2429 -0.5472 0.2150 -0.0322 0.1869 0.0143 -0.4242 5 FE1 2py -0.1745 0.1304 -0.1594 0.0312 0.2877 -0.0632 0.0053 -0.0366 -0.0016 -0.0130 6 FE1 3d2- 0.0604 0.3302 -0.0691 -0.0551 -0.0262 -0.0342 -0.0021 0.0038 -0.0005 -0.1811 7 FE1 3d2- -0.0361 -0.6876 0.1244 0.0978 -0.0439 0.0540 0.0099 -0.0385 -0.0012 0.4289 8 FE1 3d2- 0.0268 -0.0539 0.1013 -0.0676 0.0024 -0.0293 0.0033 -0.0344 -0.0015 -0.3151 9 FE1 3d1- -0.2472 -0.0083 0.1536 0.0419 -0.0292 0.0343 -0.0050 0.0302 0.0021 0.1011 10 FE1 3d1- 0.5326 -0.1021 -0.2820 -0.1244 -0.1010 -0.1180 0.0209 -0.1242 -0.0090 -0.2240 11 FE1 3d1- 0.0482 0.0332 0.0494 -0.2042 0.1271 -0.0676 -0.0180 0.0931 0.0053 0.3825 12 FE1 4f3- -0.0002 -0.0003 -0.0005 0.0003 0.0010 -0.0005 0.0049 0.0041 -0.0567 0.0012 13 FE1 4f2- -0.0026 -0.0121 -0.0010 -0.0259 -0.0159 -0.0078 0.0053 -0.0295 -0.0021 0.0643 14 FE1 4f1- 0.0225 0.0003 -0.0208 -0.0566 -0.0046 -0.0299 0.0085 -0.0518 -0.0034 -0.0646 15 FE2 2py -0.0138 0.0428 -0.0254 0.0253 -0.0106 0.0135 0.0020 -0.0094 -0.0007 0.0121 16 FE2 2py -0.1261 0.3999 -0.2373 0.2455 -0.1028 0.1393 0.0192 -0.0894 -0.0064 0.1316 17 FE2 2py 0.1055 -0.3502 0.2336 -0.2759 0.1096 -0.1602 -0.0250 0.1178 0.0083 -0.1536 18 FE2 2py 0.2536 -0.5308 0.3204 0.2221 0.1820 -0.4927 -0.0604 0.2958 0.0184 0.3289 19 FE2 2py 0.2063 -0.1000 0.1538 0.0204 0.0111 0.3566 0.0279 -0.1150 -0.0066 -0.0872 20 FE2 3d2- -0.0256 0.2233 0.2772 -0.0500 -0.0410 0.0252 0.0018 -0.0089 -0.0011 0.0892 21 FE2 3d2- -0.0406 -0.4827 -0.5915 0.0841 0.0594 -0.1744 -0.0037 0.0056 0.0013 -0.2115 22 FE2 3d2- 0.0418 0.0307 -0.1513 -0.0378 0.0042 0.0127 0.0117 -0.0602 -0.0046 0.1813 23 FE2 3d1- -0.3580 -0.1265 0.1453 -0.0449 -0.0474 -0.0423 0.0032 -0.0217 -0.0014 0.0402 24 FE2 3d1- 0.7816 0.3153 -0.2150 0.1362 0.1585 0.2851 -0.0101 0.0842 0.0060 -0.0921 25 FE2 3d1- 0.0443 -0.1222 -0.0808 0.2270 0.1021 -0.1755 0.0098 -0.0508 -0.0031 0.2805 26 FE2 4f3- -0.0003 -0.0002 -0.0005 0.0004 0.0002 0.0001 -0.0586 -0.0101 -0.0129 0.0003 27 FE2 4f2- -0.0066 0.0112 -0.0021 0.0338 0.0040 0.0300 -0.0043 0.0271 0.0024 0.0263 28 FE2 4f1- -0.0002 -0.0170 0.0131 -0.0408 -0.0120 -0.0121 0.0053 -0.0315 -0.0023 -0.0078 29 H23 1s -0.0711 0.1786 0.0616 0.3845 0.0513 0.0680 -0.0067 0.0398 0.0016 0.0522 30 H23 1s -0.0494 0.1136 0.0195 0.2337 -0.0359 -0.0193 -0.0157 0.0881 0.0045 0.0523 31 O1 2py 0.0004 -0.1767 -0.0969 0.0581 0.0043 -0.0253 0.0537 -0.0549 0.0648 0.0217 32 O1 2py 0.0019 0.3201 0.1788 -0.1660 -0.0110 0.0412 -0.0967 0.0934 -0.1155 -0.0423 33 O1 2py -0.0205 0.1768 0.1057 -0.0847 -0.1164 -0.1089 0.1065 -0.0082 0.1386 0.1104 34 O1 3d2- -0.0117 0.1992 0.1427 -0.2447 -0.1039 -0.1136 0.3757 -0.2454 0.4444 0.2075 35 O1 3d1- -0.1550 0.0044 0.1436 -0.0183 0.0319 -0.1253 0.4548 0.1219 -0.3272 -0.6647 36 O23 1s -0.0216 -0.0473 -0.0381 -0.5167 0.4622 0.4760 -0.1008 0.6095 0.0413 -0.1064 37 O23 1s -0.0133 0.0550 -0.0632 -0.1810 0.4620 0.5390 -0.1304 0.7903 0.0551 -0.1843 38 O23 2px 0.0253 0.1817 0.0788 -0.1854 -0.0634 -0.0341 0.0808 -0.0352 0.1155 -0.0317 39 O23 2px -0.0257 -0.1045 -0.0985 0.5421 0.1522 0.1533 -0.1568 0.1352 -0.1996 0.0734 40 O23 2px -0.0137 -0.0770 -0.0672 0.1116 0.0013 -0.0257 0.1655 0.0930 0.2479 -0.0316 41 O23 2py 0.0498 -0.0667 -0.0623 -0.1831 -0.0990 -0.1177 -0.0111 -0.1932 -0.0832 -0.0090 42 O23 2py -0.0459 0.4974 0.1924 0.5741 0.2384 0.3537 0.0007 0.4631 0.1541 0.0386 43 O23 2py -0.0729 0.2086 0.1039 0.0243 -0.2287 -0.2192 -0.1252 0.0774 -0.1388 0.1630 44 O23 2pz 0.0286 -0.1969 0.3626 0.0308 -0.0296 0.0311 -0.0013 0.0144 0.0005 0.0886 45 O23 2pz -0.4672 0.3491 -0.6656 -0.0562 -0.0294 -0.0610 -0.0010 -0.0149 0.0003 -0.3260 46 O23 2pz -0.6546 0.5441 -0.9481 0.0300 -0.0857 0.0679 0.0028 -0.0112 -0.0004 0.2498 47 O23 3d2- -0.0764 0.1635 0.1002 0.6210 -0.0439 -0.1118 -0.2192 -0.5984 -0.4973 0.1517 48 O23 3d1- 0.3089 -0.1704 0.4782 0.0093 0.2473 -0.2451 -0.4695 -0.0612 0.3275 -0.2246 49 O23 3d0 0.0832 -0.2041 -0.1375 -0.2644 -0.0742 -0.2336 0.1785 -0.9965 -0.0699 -0.1728 50 O23 3d1+ 0.3571 -0.1043 0.1082 0.0285 0.1056 -0.0185 0.7885 0.1924 -0.5680 0.6388 51 O23 3d2+ 0.0282 0.1389 0.1094 -0.6390 -0.0912 -0.0435 -0.5624 -0.0386 -0.8000 0.1505 52 N12 1s 0.0554 -0.0246 0.0280 0.0231 -0.2418 0.0216 -0.0044 0.0248 0.0011 -0.0111 53 N12 2px -0.0962 -0.0044 -0.0580 -0.0254 0.3754 -0.0289 0.0106 -0.0539 -0.0035 0.0424 54 N12 2px 0.1311 -0.1567 -0.0501 0.0367 -0.6668 0.0582 0.0034 0.1627 -0.0691 0.0675 55 N12 2py -0.1401 0.0277 -0.1242 -0.0507 0.6597 -0.0553 0.0172 -0.0962 -0.0046 0.0246 56 N12 2py 0.2554 -0.2851 -0.0859 0.0496 -1.2043 0.0981 -0.0482 0.1636 0.0541 -0.0981 57 N12 2pz -0.0998 0.0333 -0.1173 -0.0535 0.5382 -0.0513 0.0139 -0.0777 -0.0040 0.0094 58 N12 2pz 0.1787 -0.2425 -0.0659 0.0934 -1.0042 0.0943 -0.0166 0.0910 0.0055 -0.2598 59 N3 2py 0.0123 0.0160 -0.0100 -0.0014 0.0040 -0.0023 0.0007 -0.0011 -0.0004 -0.0225 60 N3 2py 0.0122 -0.0088 0.0009 -0.0033 -0.0258 -0.0009 0.0254 -0.0410 -0.0475 -0.1064 61 N45 1s -0.0031 0.0536 -0.0423 0.0220 -0.0093 -0.2368 -0.0156 0.0624 0.0036 0.0371 62 N45 2px -0.0117 -0.1429 0.0443 -0.0242 0.0196 0.3432 0.0245 -0.1066 -0.0060 -0.0664 63 N45 2px -0.1583 -0.0830 -0.0436 0.0128 -0.0526 -0.6782 -0.1483 0.2525 0.0193 0.0428 64 N45 2py -0.0605 -0.2329 0.1173 -0.0496 0.0291 0.5997 0.0449 -0.1883 -0.0108 -0.0982 65 N45 2py -0.2526 -0.1581 -0.1536 0.0321 -0.0698 -1.3050 -0.0447 0.4001 0.0208 0.2103 66 N45 2pz 0.0586 0.1931 -0.1194 0.0509 -0.0181 -0.5059 -0.0373 0.1583 0.0090 0.0788 67 N45 2pz 0.1836 0.1791 0.1491 -0.0889 0.0105 0.9924 0.0612 -0.2408 -0.0138 -0.2846 68 N6 2py -0.0199 0.0070 0.0211 -0.0036 -0.0026 0.0071 0.0002 -0.0035 -0.0001 0.0077 69 N6 2py 0.0117 -0.0124 -0.0338 0.0050 0.0104 -0.0426 -0.0422 -0.0532 -0.0012 0.0644 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0084 -0.0595 -0.0430 -0.0146 -0.0016 0.0031 0.0061 -0.0015 0.0223 -0.0151 2 FE1 2py 0.0899 -0.6783 -0.5246 -0.1742 -0.0109 0.0363 0.0741 -0.0188 0.2726 -0.2217 3 FE1 2py -0.1175 0.8369 0.6737 0.2388 0.0255 -0.0518 -0.1031 0.0255 -0.3780 0.4133 4 FE1 2py 0.0156 -0.1602 -0.5223 -0.0958 -0.3023 0.1419 0.2120 -0.0176 0.4229 -1.6097 5 FE1 2py 0.0781 -0.0398 -0.0735 0.0227 -0.0531 0.0087 0.0108 0.0049 -0.0156 -0.0549 6 FE1 3d2- 0.1164 0.1145 0.0457 -0.0072 0.0047 -0.0012 -0.0018 0.0042 -0.0489 -0.1247 7 FE1 3d2- -0.2814 -0.3634 -0.1346 -0.0114 0.0101 -0.0059 -0.0064 -0.0117 0.1351 0.4991 8 FE1 3d2- 0.1535 0.1642 0.0520 0.0435 0.0857 -0.0261 -0.0403 0.0045 -0.1261 -0.1579 9 FE1 3d1- -0.0651 0.0619 0.0494 0.0173 -0.0105 0.0064 0.0107 -0.0004 0.0151 -0.2105 10 FE1 3d1- 0.1580 -0.2752 -0.1450 -0.0879 0.0622 -0.0298 -0.0448 -0.0007 -0.0329 0.8346 11 FE1 3d1- -0.0583 -0.1499 0.0796 0.0271 0.1225 -0.0321 -0.0258 0.0009 -0.0167 -0.4991 12 FE1 4f3- -0.0006 -0.0061 0.0020 0.0023 0.0192 0.0407 -0.0372 0.9934 0.0674 0.0000 13 FE1 4f2- -0.0718 -0.2049 -0.1714 -0.0719 0.3676 -0.1452 -0.2070 0.0460 -0.8215 -0.1156 14 FE1 4f1- 0.0743 -0.5870 0.6807 0.3841 -0.0567 0.0201 0.0247 -0.0014 -0.0461 -0.0518 15 FE2 2py 0.0231 -0.0163 0.0294 -0.0618 0.0361 -0.0125 -0.0140 -0.0021 0.0204 0.0116 16 FE2 2py 0.2525 -0.1781 0.3421 -0.7290 0.4299 -0.1483 -0.1671 -0.0258 0.2509 0.1674 17 FE2 2py -0.3150 0.2269 -0.4208 0.8985 -0.5724 0.1963 0.2211 0.0339 -0.3261 -0.2999 18 FE2 2py 0.3105 0.0305 0.3040 -0.2210 0.6380 -0.1976 -0.2205 -0.0230 0.1464 0.9765 19 FE2 2py 0.0694 0.0181 0.0759 -0.0227 0.0245 -0.0054 -0.0087 -0.0026 -0.0137 0.0740 20 FE2 3d2- 0.2401 0.0045 -0.0585 0.0745 -0.0375 0.0303 0.0489 0.0052 -0.0502 0.0615 21 FE2 3d2- -0.5807 -0.0534 0.1619 -0.2587 0.1061 -0.0849 -0.1370 -0.0163 0.1555 -0.2112 22 FE2 3d2- 0.2954 0.0331 -0.0968 0.0403 -0.1126 0.0777 0.1360 0.0138 -0.0340 -0.3763 23 FE2 3d1- 0.1382 -0.0269 0.0286 -0.0691 0.0082 0.0054 0.0142 -0.0003 0.0070 -0.0884 24 FE2 3d1- -0.3224 0.1343 -0.0927 0.2902 -0.0327 -0.0054 -0.0244 0.0040 -0.0546 0.3302 25 FE2 3d1- 0.2926 -0.0287 0.0425 0.0631 0.1357 -0.0189 0.0091 0.0052 -0.0395 -0.0939 26 FE2 4f3- 0.0002 0.0000 -0.0030 0.0057 -0.1162 -0.8843 0.4429 0.0550 -0.0041 0.0005 27 FE2 4f2- 0.1340 0.0592 -0.1310 0.4673 0.3348 -0.3488 -0.6079 -0.0374 0.3252 -0.0626 28 FE2 4f1- 0.0459 -0.0691 0.0169 -0.2515 -0.7272 -0.1935 -0.5757 0.0081 -0.1084 0.0258 29 H23 1s -0.1383 0.0698 0.0502 0.0926 -0.0548 0.0071 -0.0013 0.0048 -0.0577 -0.0640 30 H23 1s -0.0726 0.1435 -0.1502 -0.0137 0.1602 0.0071 0.0587 -0.0101 0.1772 0.3337 31 O1 2py -0.0890 -0.0284 -0.0132 -0.0338 0.0331 -0.0194 -0.0077 0.0050 0.0599 -0.0302 32 O1 2py 0.1808 0.0499 0.0381 0.0757 -0.0818 0.0336 0.0146 -0.0008 -0.1403 0.0919 33 O1 2py -0.2808 -0.0528 0.0365 -0.0150 -0.0057 0.0121 -0.0338 -0.0325 -0.0210 0.1817 34 O1 3d2- -0.5398 -0.0444 -0.0109 -0.0006 0.0405 -0.0586 -0.0420 0.0159 0.1725 -0.0384 35 O1 3d1- -0.2023 0.1197 0.1205 -0.0419 0.1041 -0.0813 -0.0705 -0.0216 -0.0350 0.1424 36 O23 1s 0.3491 0.6003 0.0530 0.4842 -0.1708 0.0677 0.0838 0.0203 -0.1944 -0.4826 37 O23 1s 0.5732 0.7765 0.0362 0.5838 -0.1636 0.0694 0.0929 0.0148 -0.0941 -0.7678 38 O23 2px 0.0947 -0.0653 0.0029 -0.0519 -0.0105 -0.0132 0.0046 0.0181 -0.0263 0.0054 39 O23 2px -0.2165 0.2745 -0.0281 0.1857 0.0301 0.0273 0.0221 -0.0227 0.0805 -0.1620 40 O23 2px 0.1613 0.1620 -0.0385 0.0911 -0.0087 0.0667 0.0344 -0.0458 -0.0465 -0.3096 41 O23 2py -0.0156 -0.1689 -0.0177 -0.1626 0.0612 -0.0157 -0.0320 -0.0163 0.0732 -0.0437 42 O23 2py -0.0091 0.5734 0.0193 0.4832 -0.1325 0.0582 0.0995 0.0271 -0.1410 -0.1128 43 O23 2py -0.2969 0.1796 0.0258 0.1114 -0.0224 0.0038 0.0493 0.0428 -0.1091 -0.1373 44 O23 2pz 0.0546 -0.0803 -0.0484 0.1099 0.0542 -0.0081 -0.0023 0.0024 -0.0404 0.2940 45 O23 2pz -0.1555 0.2343 0.1033 -0.2984 -0.2436 0.0690 0.0757 -0.0067 0.1582 -1.3443 46 O23 2pz 0.0484 -0.2371 -0.3707 0.1330 -0.2361 0.0868 0.1393 0.0173 0.0384 -1.2512 47 O23 3d2- -0.3580 0.2400 0.1031 0.2876 -0.1441 0.0406 -0.0233 -0.0206 -0.1126 -0.1630 48 O23 3d1- -0.0691 0.4739 0.5949 -0.3853 0.2211 -0.0838 -0.1601 0.0197 0.0096 -0.6386 49 O23 3d0 0.5464 0.2257 -0.1059 0.0632 0.0498 0.0330 0.0761 0.0020 -0.0010 -0.0592 50 O23 3d1+ 0.1971 0.1329 0.2023 -0.1731 -0.0063 -0.0385 0.0332 -0.0418 0.0398 -0.5363 51 O23 3d2+ -0.4229 -0.1935 -0.0768 -0.1650 0.1385 -0.0077 -0.0751 -0.0721 0.2604 0.0485 52 N12 1s 0.0000 0.0483 0.0343 0.0099 -0.0055 -0.0006 -0.0028 0.0012 -0.0167 0.0202 53 N12 2px -0.0212 -0.1078 -0.0756 -0.0209 0.0035 0.0025 0.0038 -0.0005 0.0395 -0.0550 54 N12 2px -0.0543 -0.0358 -0.0296 -0.0258 -0.0127 0.0119 0.0208 0.0371 0.0647 -0.0803 55 N12 2py -0.0008 -0.1935 -0.1466 -0.0458 0.0009 0.0061 0.0151 -0.0079 0.0819 -0.1650 56 N12 2py 0.0084 0.0389 -0.0228 0.0116 -0.0314 0.0146 0.0231 -0.0194 0.0119 0.1116 57 N12 2pz 0.0091 -0.1518 -0.1002 -0.0333 0.0066 0.0011 0.0048 -0.0043 0.0502 -0.0981 58 N12 2pz 0.0233 0.0491 -0.0111 0.0007 -0.0471 0.0164 0.0163 -0.0038 0.0438 -0.0167 59 N3 2py 0.0162 -0.0020 -0.0063 -0.0044 -0.0024 0.0026 0.0030 0.0013 0.0072 -0.0203 60 N3 2py 0.0498 0.0525 0.0172 0.0269 -0.0031 -0.0013 -0.0085 0.0248 -0.0433 0.1408 61 N45 1s 0.0171 0.0048 -0.0143 0.0352 -0.0158 0.0043 0.0043 0.0009 -0.0132 0.0135 62 N45 2px -0.0635 -0.0179 0.0430 -0.0812 0.0426 -0.0173 -0.0165 -0.0042 0.0341 -0.0057 63 N45 2px -0.0578 -0.0087 0.0255 -0.0387 0.0697 -0.0585 -0.0295 -0.0052 0.0363 0.1654 64 N45 2py -0.0409 -0.0336 0.0759 -0.1510 0.0912 -0.0292 -0.0341 -0.0051 0.0620 0.0232 65 N45 2py 0.1184 0.0214 0.0262 -0.0105 0.0631 -0.0011 -0.0321 -0.0041 0.0088 0.0375 66 N45 2pz 0.0172 0.0319 -0.0550 0.1181 -0.0536 0.0188 0.0210 0.0041 -0.0445 -0.0060 67 N45 2pz -0.2032 0.0241 -0.0310 0.0360 -0.0907 0.0326 0.0329 0.0015 -0.0302 -0.1207 68 N6 2py 0.0346 -0.0015 0.0011 -0.0058 0.0089 -0.0033 -0.0012 -0.0010 0.0017 0.0177 69 N6 2py 0.1075 0.0179 -0.0061 0.0248 -0.0323 -0.0013 0.0344 0.0055 -0.0261 -0.1196 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0016 0.0042 0.0029 0.0038 0.0002 -0.0012 0.0017 -0.0019 0.0017 0.0008 2 FE1 2py 0.0032 0.0575 0.0442 0.0423 0.0375 -0.0428 0.0491 -0.0575 0.0500 -0.0129 3 FE1 2py -0.0072 -0.0923 -0.1451 -0.0731 -0.0619 0.0855 -0.0963 0.1177 -0.1023 0.0107 4 FE1 2py -0.0882 -0.3877 1.6991 0.1433 0.1262 -0.4711 0.0070 -0.1757 0.1194 0.2064 5 FE1 2py 0.0471 0.0877 -0.1112 0.0470 0.0365 -0.1377 -0.0448 0.0296 -0.0332 -0.0407 6 FE1 3d2- -0.0350 0.0105 -0.0041 -0.0398 -0.0230 -0.0858 -0.0180 0.0158 -0.0195 -0.0196 7 FE1 3d2- 0.1807 0.0438 -0.0964 0.2043 0.0842 0.3495 0.1113 -0.0968 0.1127 0.0571 8 FE1 3d2- -0.6594 0.1425 -0.5129 -0.4881 -0.2790 -1.0480 -0.2733 0.2682 -0.3087 -0.0128 9 FE1 3d1- -0.0832 -0.0485 0.0674 -0.0353 0.0071 0.0603 -0.0103 0.0151 -0.0126 0.0224 10 FE1 3d1- 0.3553 0.3433 -0.4151 0.2266 -0.0140 -0.2182 0.1157 -0.1309 0.1201 -0.0984 11 FE1 3d1- -0.4254 -0.0521 -0.9969 -0.3192 -0.0783 1.2564 -0.1348 0.3902 -0.2936 -0.2549 12 FE1 4f3- 0.0001 0.0012 -0.0011 -0.0005 0.0018 0.0018 -0.0184 0.0037 0.0190 -0.0022 13 FE1 4f2- -0.0076 -0.0589 0.1225 -0.0128 0.0401 0.0078 0.0000 -0.0083 0.0044 -0.0009 14 FE1 4f1- -0.0118 -0.0769 0.0817 -0.0465 -0.0127 -0.0386 -0.0066 -0.0023 0.0006 0.0063 15 FE2 2py -0.0087 0.0034 -0.0053 -0.0010 -0.0004 0.0012 0.0018 -0.0013 0.0015 0.0033 16 FE2 2py -0.1683 0.0556 -0.0496 -0.0337 0.0220 0.0738 0.0432 -0.0291 0.0240 -0.0943 17 FE2 2py 0.3166 -0.0636 0.1206 0.1121 -0.0335 -0.1454 -0.0922 0.0619 -0.0543 0.1674 18 FE2 2py -1.4367 -0.7665 -0.7688 -1.2610 0.1471 0.5629 0.1019 0.0839 -0.0703 -0.4833 19 FE2 2py 0.0273 0.1710 0.0463 0.0455 0.1312 0.1502 -0.0668 0.1048 -0.1477 -0.4132 20 FE2 3d2- -0.1064 0.0110 0.0418 -0.0158 -0.0922 0.0582 -0.0136 0.0262 -0.0209 -0.0106 21 FE2 3d2- 0.4701 0.0685 -0.1639 0.1567 0.3578 -0.2280 0.0786 -0.1294 0.1077 0.0001 22 FE2 3d2- -0.3758 0.2971 0.6974 -0.0251 -1.2850 0.6650 -0.2608 0.3428 -0.2752 0.4090 23 FE2 3d1- 0.2306 0.0642 -0.0186 0.0280 -0.0339 0.0480 0.0137 -0.0043 0.0069 -0.0328 24 FE2 3d1- -0.9298 -0.4274 0.1005 -0.2482 0.1182 -0.1872 -0.1088 0.0806 -0.0881 0.1383 25 FE2 3d1- 0.5263 -0.2289 -0.7739 -0.9603 -0.6953 1.2433 0.3294 -0.1037 0.1789 0.1101 26 FE2 4f3- 0.0000 0.0002 0.0012 0.0006 0.0011 -0.0002 0.0088 -0.0078 -0.0155 -0.0016 27 FE2 4f2- 0.0861 0.0853 0.0301 0.0795 -0.0410 -0.0111 -0.0099 0.0071 -0.0063 0.0000 28 FE2 4f1- -0.0481 -0.0824 0.0100 -0.0759 -0.0200 0.0212 -0.0016 0.0074 -0.0045 -0.0002 29 H23 1s 0.0234 -1.3991 -0.3332 1.0862 -0.3173 -0.0545 -0.3396 0.3271 -0.3024 -0.0908 30 H23 1s 0.8008 -1.0740 1.3395 -2.5083 0.3870 -0.1623 -0.6172 0.6465 -0.6342 0.5676 31 O1 2py -0.0643 -0.0473 0.0357 -0.0751 -0.2830 -0.0383 0.1174 0.0556 0.1149 0.2289 32 O1 2py 0.1935 0.1714 -0.1474 0.2758 0.7345 0.0979 -0.2957 -0.1103 -0.2996 -0.6722 33 O1 2py 0.3868 -0.1366 -0.1419 0.2885 -0.0459 0.0161 0.4480 0.2148 0.5217 0.7564 34 O1 3d2- -0.1042 -0.0831 0.0696 -0.0963 0.0510 0.0271 0.0196 -0.0777 0.0203 0.0038 35 O1 3d1- -0.0586 -0.0102 -0.0392 -0.0293 -0.0426 0.1004 -0.0202 0.0207 0.0312 0.0003 36 O23 1s -1.2336 -0.3576 0.3156 -0.2530 0.0075 0.1961 0.6437 -0.6717 0.6369 0.0713 37 O23 1s -1.9960 -0.7204 0.5236 -0.2945 0.0636 0.4444 1.4757 -1.5516 1.4740 0.0766 38 O23 2px 0.0547 0.3397 -0.1924 0.3407 0.2485 0.0255 0.1955 0.1167 0.1383 -0.2694 39 O23 2px -0.4140 -1.3836 0.7087 -1.0608 -0.7157 -0.0993 -0.5851 -0.1605 -0.4429 0.8409 40 O23 2px -0.4983 -0.1291 0.3263 -0.4224 -0.1389 -0.1874 0.1191 1.1831 -0.0391 -0.5064 41 O23 2py -0.0477 0.4842 -0.3118 0.4140 -0.2276 0.0253 0.1595 -0.3326 0.1771 0.0366 42 O23 2py -0.3021 -2.0367 1.0526 -1.2261 0.4429 -0.1006 -0.6245 1.0365 -0.6590 -0.0077 43 O23 2py -0.1291 -0.5183 0.0728 -0.2475 -0.7408 -0.1575 -0.4720 -0.1958 -0.4104 0.9585 44 O23 2pz -0.2022 -0.1414 -0.5234 -0.2316 0.0040 0.0371 0.0610 -0.0160 0.0310 0.0542 45 O23 2pz 0.7995 0.4143 1.7792 0.7959 0.0245 -0.2442 -0.1805 0.0132 -0.0718 -0.0951 46 O23 2pz 0.4678 -0.2563 -0.6166 -0.2333 -0.7686 0.9909 0.2319 -0.1097 0.2760 0.9696 47 O23 3d2- -0.4865 0.5851 0.1435 -0.3428 0.1912 0.0445 0.1283 -0.0688 0.1050 -0.0362 48 O23 3d1- 0.2774 0.0022 0.0413 0.0056 0.0061 -0.0289 0.0308 -0.0208 -0.0230 0.0466 49 O23 3d0 -0.0963 -0.6144 0.0443 0.1138 0.0603 0.0007 -0.1050 0.1030 -0.1019 -0.1154 50 O23 3d1+ 0.2262 0.0184 0.0619 0.0348 0.0553 -0.1276 -0.0498 0.0055 0.0672 0.0226 51 O23 3d2+ 0.1624 -0.4310 0.0076 0.0885 -0.0327 0.0004 0.0180 0.0646 0.0222 0.0117 52 N12 1s 0.0316 -0.0035 -0.0043 0.0206 0.0189 0.0168 0.0107 -0.0018 -0.0002 -0.0004 53 N12 2px -0.0573 0.0190 -0.1364 -0.0928 -0.1588 -0.4694 0.4843 0.2993 -0.3990 -0.2218 54 N12 2px 0.1329 -0.0972 0.2340 0.1113 0.0493 0.1264 0.5319 0.0723 -0.2551 -0.2722 55 N12 2py -0.0940 -0.0257 0.1158 -0.0229 -0.0779 -0.1367 -0.2417 -0.2878 0.3335 -0.1948 56 N12 2py 0.1708 -0.0681 0.3848 0.1708 -0.0291 -0.0455 -0.0498 -0.3893 0.4802 -0.0989 57 N12 2pz -0.0814 0.0931 -0.2840 -0.0124 0.1375 0.4867 -0.1315 0.2777 -0.2556 0.3600 58 N12 2pz 0.1433 0.0009 0.2439 0.1059 0.1821 -0.1126 0.0119 -0.0455 0.0235 0.4561 59 N3 2py 0.0105 -0.0503 0.2428 0.1021 0.1103 0.1981 0.4660 -0.0275 -0.0201 0.1590 60 N3 2py -0.0215 0.0179 0.0683 0.0264 -0.0543 -0.2315 0.3511 -0.0632 -0.0460 0.2526 61 N45 1s 0.0286 -0.0037 -0.0114 0.0202 0.0312 -0.0092 -0.0035 0.0029 0.0035 0.0138 62 N45 2px -0.0382 0.0718 0.1421 0.0426 -0.2735 0.1631 -0.0732 0.5970 0.3610 -0.3179 63 N45 2px -0.0455 -0.1337 -0.1786 -0.0074 0.3669 -0.1903 0.0079 0.3130 0.4211 -0.4271 64 N45 2py -0.1358 -0.0455 -0.0429 -0.1047 -0.1102 0.1284 0.1257 -0.3571 -0.1694 -0.2275 65 N45 2py 0.1327 -0.1675 -0.3390 -0.2613 0.1056 0.1045 0.2832 -0.4179 0.0104 -0.2213 66 N45 2pz 0.0845 -0.1501 -0.1577 -0.2470 -0.2015 0.3184 0.2175 -0.1252 0.1647 -0.4694 67 N45 2pz -0.0092 0.0872 0.1871 0.2029 0.0855 -0.2388 -0.0199 0.0244 -0.0541 -0.5930 68 N6 2py -0.0380 -0.0826 -0.1398 -0.0826 0.2062 -0.1199 0.1173 0.0979 0.4270 0.1797 69 N6 2py 0.0968 0.0396 -0.0163 -0.1177 -0.2529 0.1773 0.0484 0.1245 0.3117 0.2825 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 -0.0049 -0.0016 -0.0091 -0.0063 0.0035 -0.0046 0.0159 -0.0289 -0.0167 2 FE1 2py -0.0127 0.1097 0.0194 0.2156 0.0649 -0.0146 -0.0001 -0.0078 0.0043 0.0107 3 FE1 2py 0.0212 -0.2041 -0.0344 -0.4921 -0.1471 0.0352 -0.0053 0.0286 -0.0367 -0.0485 4 FE1 2py -0.1209 0.8449 0.6302 2.2689 0.9484 0.0918 -0.0529 -0.2486 0.0514 0.4715 5 FE1 2py -0.0971 0.6347 0.0749 0.5652 0.4411 0.4808 0.2036 0.1469 0.4744 -0.3098 6 FE1 3d2- 0.0086 -0.0309 -0.0085 0.0275 -0.0488 0.0612 0.0008 -0.0074 0.0169 -0.0023 7 FE1 3d2- -0.0470 0.1794 0.0228 -0.1566 0.2735 -0.3688 -0.0073 0.0304 -0.0987 0.0126 8 FE1 3d2- 0.1275 -0.4777 0.1351 0.0263 -2.1594 2.2004 -0.0057 0.1401 0.1168 -0.1807 9 FE1 3d1- 0.0034 -0.0243 -0.0019 -0.0158 0.0278 -0.0359 0.0075 0.0060 0.0198 -0.0085 10 FE1 3d1- -0.0220 0.1542 -0.0034 0.0575 -0.1864 0.1561 -0.0411 -0.0249 -0.1247 0.0362 11 FE1 3d1- -0.0201 -0.0349 -0.6106 -2.1448 1.2309 -0.9340 0.0537 -0.1898 0.3331 -0.3771 12 FE1 4f3- -0.0235 -0.0058 -0.0013 0.0016 -0.0018 0.0007 0.0207 -0.0047 -0.0037 0.0018 13 FE1 4f2- 0.0079 -0.0164 -0.0128 0.0653 0.0160 -0.0055 0.0033 0.0123 -0.0023 0.0055 14 FE1 4f1- -0.0005 0.0037 0.0027 0.0470 -0.0020 -0.0043 -0.0056 -0.0189 -0.0027 0.0110 15 FE2 2py -0.0011 0.0060 0.0096 0.0028 0.0089 0.0048 -0.0007 0.0224 -0.0279 -0.0002 16 FE2 2py 0.0336 -0.0977 -0.1970 -0.0402 -0.0751 -0.0156 0.0001 -0.0083 0.0020 -0.0098 17 FE2 2py -0.0657 0.1808 0.4416 0.0808 0.1758 0.0329 -0.0032 0.0375 -0.0320 0.0324 18 FE2 2py 0.2718 -0.7632 -1.9561 -0.8928 -1.0055 0.1107 -0.0299 -0.2996 0.0813 -0.3618 19 FE2 2py 0.1869 -0.5527 -0.5146 -0.1623 -0.3223 0.4822 -0.0046 0.3249 0.0142 0.3677 20 FE2 3d2- -0.0016 0.0318 -0.0278 0.0097 0.0541 0.0588 0.0008 -0.0037 0.0131 0.0118 21 FE2 3d2- 0.0116 -0.1606 0.1515 -0.0279 -0.2874 -0.3414 -0.0055 0.0102 -0.0758 -0.0663 22 FE2 3d2- -0.0131 0.2921 -0.2165 -0.0140 2.2637 1.8236 0.0461 0.3657 0.0426 0.2854 23 FE2 3d1- 0.0073 -0.0165 -0.0228 -0.0047 0.0308 0.0211 -0.0020 -0.0053 -0.0109 -0.0164 24 FE2 3d1- -0.0441 0.1258 0.0993 0.0046 -0.1893 -0.0745 0.0117 0.0156 0.0835 0.0875 25 FE2 3d1- 0.1822 -0.1904 -2.0935 -0.7506 1.0696 0.6422 0.0694 0.3418 -0.2575 -0.5592 26 FE2 4f3- -0.0245 -0.0052 -0.0008 0.0002 -0.0011 0.0003 -0.0183 0.0047 0.0056 -0.0017 27 FE2 4f2- -0.0013 -0.0169 0.0552 -0.0074 0.0167 -0.0014 -0.0038 -0.0117 0.0004 0.0080 28 FE2 4f1- 0.0017 0.0001 -0.0321 -0.0045 -0.0049 -0.0054 -0.0027 -0.0162 0.0014 -0.0063 29 H23 1s 0.0095 -0.1657 0.0528 -0.1330 0.0415 0.6733 0.1966 0.3129 0.5387 0.0661 30 H23 1s -0.0728 0.3745 0.5419 -0.3233 -0.0185 -0.8239 -0.9022 -1.4104 -2.2561 -0.2087 31 O1 2py -0.2020 -0.0878 -0.0405 0.0401 -0.0483 -0.0338 0.0088 0.0326 0.0071 -0.0028 32 O1 2py 0.5310 0.2583 0.2138 -0.2161 0.1573 -0.0457 -0.0424 -0.1811 -0.0055 0.0185 33 O1 2py -1.4981 -0.3567 0.5354 -0.5241 -0.2207 -2.2566 -0.0287 -0.0460 -0.2435 -0.1007 34 O1 3d2- 0.1187 0.0161 -0.1417 0.1403 -0.0011 0.0962 0.0108 0.0288 0.0003 -0.0011 35 O1 3d1- 0.0032 0.0119 -0.0758 -0.0735 0.1241 -0.0058 0.0471 -0.0066 -0.0143 0.0084 36 O23 1s 0.1128 -0.0911 -1.1714 1.1693 -0.1606 -0.5718 0.0584 0.0380 0.0100 -0.0305 37 O23 1s 0.2699 -0.2294 -2.8251 2.8163 -0.3618 -1.1990 0.2754 0.3270 0.2933 -0.0669 38 O23 2px -0.3225 -0.0154 -0.0177 -0.0116 0.0408 -0.0167 -0.0202 -0.0455 -0.0276 -0.0035 39 O23 2px 0.8924 0.0140 -0.1094 0.2152 -0.1400 0.2879 0.0584 0.1680 0.0319 0.0096 40 O23 2px -2.1880 -0.2668 -0.3543 0.2077 0.1807 2.0988 -0.5222 -0.8183 -0.9515 -0.0232 41 O23 2py 0.1950 0.0025 -0.0322 0.0451 -0.0283 -0.1355 -0.0050 -0.0160 -0.0320 -0.0100 42 O23 2py -0.5148 -0.0185 0.0095 -0.0111 0.0806 0.5214 -0.0280 -0.0576 0.0527 0.0449 43 O23 2py 1.1987 0.2758 1.0830 -0.8521 -0.1481 -1.1935 -0.9213 -1.5722 -2.2765 -0.1953 44 O23 2pz -0.0816 0.4293 -0.1140 -0.1351 -0.0790 0.0269 0.0014 -0.0031 0.0126 -0.0293 45 O23 2pz 0.2218 -1.2286 0.6648 0.8284 0.4773 -0.1162 -0.0132 0.0288 -0.0537 0.2045 46 O23 2pz -0.8058 4.1431 0.0574 0.2853 3.6796 -0.0759 0.1595 0.0355 0.2674 0.0149 47 O23 3d2- -0.0931 0.0212 -0.0577 0.0629 0.0061 -0.1082 0.0013 -0.0143 0.0247 0.0061 48 O23 3d1- -0.0329 0.1432 0.0770 0.0990 0.1272 -0.0021 -0.0393 0.0139 0.0268 -0.0081 49 O23 3d0 -0.0010 0.0080 -0.0122 0.0071 0.0072 -0.0991 0.0030 -0.0580 0.0631 0.0149 50 O23 3d1+ -0.0100 0.0688 0.1338 0.1448 -0.0731 0.0074 0.0845 -0.0249 -0.0066 0.0005 51 O23 3d2+ -0.1485 -0.0553 -0.1577 0.1332 -0.0040 0.1868 0.0077 0.0445 -0.0088 -0.0066 52 N12 1s 0.0065 -0.0199 -0.0285 -0.0871 -0.0013 0.0305 -0.2542 0.1095 -1.0490 0.7111 53 N12 2px 0.2354 -0.0529 -0.0891 0.0003 0.3099 -0.1598 0.5936 0.2241 -0.1937 0.0018 54 N12 2px 0.2953 0.0691 -0.1617 -0.0487 0.9162 -0.8038 -0.8935 -0.3951 0.1748 0.0901 55 N12 2py -0.1523 0.1218 -0.0635 -0.4841 -0.0256 0.1632 -0.2911 0.2034 -0.0304 -0.0079 56 N12 2py -0.2217 0.3105 -0.0069 0.1034 0.1991 -0.0436 0.3546 -0.3207 -0.1765 0.2259 57 N12 2pz 0.0258 -0.1482 0.1363 0.3783 -0.1987 0.0400 -0.1364 -0.3928 -0.0839 0.2064 58 N12 2pz 0.0456 -0.2547 0.2555 0.9639 -0.6677 0.1451 0.1193 0.5915 -0.1407 -0.1070 59 N3 2py 0.1016 0.1801 0.0768 -0.3064 -0.2634 0.2199 0.2775 -0.2767 0.0246 0.0515 60 N3 2py 0.1336 0.1986 0.1687 0.0539 -0.6727 0.6454 -0.3906 0.4839 -0.0363 -0.0637 61 N45 1s -0.0063 0.0367 0.0613 0.0331 0.0314 0.0400 -0.0503 -0.0649 -0.6479 -1.2109 62 N45 2px 0.3108 0.2693 0.0615 0.0971 -0.2979 -0.1115 -0.4008 0.5163 0.0154 -0.1280 63 N45 2px 0.3109 0.2319 0.1395 0.1169 -0.9051 -0.6279 0.5643 -0.9443 -0.0614 0.0727 64 N45 2py -0.1920 -0.1972 0.5223 0.1036 0.1072 0.1837 0.2954 0.0292 -0.1524 -0.0724 65 N45 2py -0.1211 -0.3762 -0.0650 -0.0380 -0.2096 -0.0713 -0.4378 -0.1051 0.1305 -0.1756 66 N45 2pz 0.0162 -0.1061 0.4583 0.1594 -0.1338 0.0019 0.1069 0.4663 -0.0184 0.1601 67 N45 2pz -0.0195 -0.1237 0.9964 0.3027 -0.5121 -0.0298 -0.1723 -0.7143 0.1600 0.0585 68 N6 2py 0.2285 -0.2349 0.2318 -0.0404 0.3211 0.1666 -0.3126 -0.2115 0.1717 -0.0077 69 N6 2py 0.2646 -0.2953 -0.1227 -0.1280 0.6742 0.5043 0.4785 0.4325 -0.2774 -0.0182 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0206 -0.0383 -0.0230 0.0767 0.0696 -0.0838 -0.4941 0.9736 -0.5888 2 FE1 2py 0.0006 -0.0038 -0.0040 0.0203 0.0125 -0.0557 -0.3321 0.6643 -0.4234 3 FE1 2py 0.0258 -0.0403 -0.0194 0.0494 0.0672 0.0351 0.1841 -0.3850 0.2892 4 FE1 2py -0.0302 -0.0324 0.0629 -0.3767 -0.4904 0.6706 -0.0500 0.2154 -0.6202 5 FE1 2py -0.0720 0.1534 0.0025 -0.0039 0.0534 -1.9832 1.7692 -0.5673 -2.3724 6 FE1 3d2- 0.0008 0.0012 0.0004 -0.0058 -0.0012 -0.0020 0.0025 -0.0010 -0.0024 7 FE1 3d2- -0.0161 0.0180 0.0224 0.0490 0.0050 0.0045 -0.0092 0.0129 0.0121 8 FE1 3d2- 0.3073 -0.6133 -1.2880 -0.4171 0.3848 0.5587 -0.3776 0.0341 0.6197 9 FE1 3d1- 0.0025 -0.0007 0.0040 -0.0009 -0.0028 -0.0036 -0.0005 -0.0032 -0.0028 10 FE1 3d1- -0.0229 0.0150 -0.0627 0.0003 0.0296 0.0087 -0.0017 0.0285 0.0248 11 FE1 3d1- 0.1446 -0.0180 1.1380 0.7632 0.2238 0.2855 -0.2187 0.0552 0.6239 12 FE1 4f3- -0.0159 -0.0097 0.0005 -0.0002 -0.0003 -0.0003 -0.0009 0.0002 0.0010 13 FE1 4f2- -0.0044 0.0064 -0.0087 -0.0036 -0.0035 0.0014 -0.0045 0.0011 0.0011 14 FE1 4f1- -0.0019 0.0012 0.0092 0.0034 0.0010 0.0023 -0.0012 -0.0018 -0.0012 15 FE2 2py 0.0130 -0.0285 0.0131 -0.0879 0.0338 -0.0873 0.8300 0.7445 0.5459 16 FE2 2py 0.0045 -0.0071 0.0034 -0.0217 0.0050 -0.0602 0.5608 0.5107 0.3949 17 FE2 2py 0.0064 -0.0213 0.0095 -0.0634 0.0370 0.0425 -0.3143 -0.3004 -0.2748 18 FE2 2py 0.1443 -0.1796 -0.0154 0.5280 -0.2676 0.6062 0.1408 0.1939 0.6027 19 FE2 2py 0.1076 -0.1018 -0.0587 0.0370 0.0015 -1.9146 -1.8590 0.2490 2.4032 20 FE2 3d2- 0.0020 -0.0007 0.0019 0.0062 0.0012 -0.0012 -0.0037 0.0002 0.0037 21 FE2 3d2- -0.0224 0.0239 -0.0249 -0.0433 -0.0187 -0.0006 0.0180 0.0076 -0.0183 22 FE2 3d2- 0.3624 -0.5714 1.1152 0.2409 0.5820 0.5588 0.4121 -0.1561 -0.6577 23 FE2 3d1- -0.0033 0.0044 0.0056 -0.0033 0.0047 0.0018 0.0029 0.0023 -0.0061 24 FE2 3d1- 0.0181 -0.0247 -0.0686 0.0149 -0.0350 -0.0010 -0.0208 -0.0212 0.0381 25 FE2 3d1- 0.1426 -0.0966 1.0421 0.7729 0.1803 -0.2999 -0.2125 0.0371 0.6172 26 FE2 4f3- -0.0166 -0.0091 0.0001 0.0003 -0.0005 0.0002 -0.0004 0.0001 0.0006 27 FE2 4f2- 0.0016 -0.0040 -0.0066 -0.0027 0.0006 -0.0003 -0.0036 0.0007 0.0005 28 FE2 4f1- -0.0002 -0.0001 -0.0049 -0.0028 -0.0009 0.0011 0.0010 -0.0010 0.0025 29 H23 1s -0.2634 0.5646 0.0322 -0.0894 0.2268 -0.0965 -0.0464 -0.0305 0.0332 30 H23 1s 1.5013 -3.0814 -0.1682 0.4669 -1.2876 1.8695 0.1939 -0.0860 -0.1633 31 O1 2py -0.0023 0.0082 -0.0048 -0.0002 -0.0104 0.0170 -0.0017 0.0024 0.0025 32 O1 2py 0.0390 0.0021 0.0253 -0.0037 0.0628 -0.1490 0.0040 -0.0252 -0.0098 33 O1 2py -0.5790 0.0799 0.0570 0.1189 -0.5615 1.0223 -0.0006 0.1007 0.0207 34 O1 3d2- 0.0191 0.0164 -0.0041 -0.0009 -0.0057 -0.0252 0.0014 0.0063 -0.0009 35 O1 3d1- 0.0066 -0.0029 0.0437 0.0146 0.0059 0.0003 0.0097 -0.0020 0.0033 36 O23 1s -0.1916 0.3372 0.0205 0.0522 -0.3107 -0.3741 -0.0130 0.0439 0.0197 37 O23 1s -0.7653 1.4181 0.0898 0.0908 -0.7821 -1.3195 -0.0443 0.2337 0.0652 38 O23 2px -0.0003 0.0003 0.0074 -0.0021 0.0183 -0.0227 0.0074 0.0228 -0.0039 39 O23 2px 0.1343 -0.0993 -0.0444 0.0302 -0.1787 0.2368 -0.0135 -0.0505 0.0069 40 O23 2px 0.3652 -2.4737 -0.0837 0.1473 -0.0484 1.7693 0.1301 -0.0132 -0.0936 41 O23 2py -0.0167 0.0207 0.0021 -0.0047 0.0122 -0.0051 0.0091 0.0448 -0.0020 42 O23 2py 0.1356 -0.3104 -0.0149 0.0595 -0.1915 0.1071 -0.0167 -0.1395 -0.0019 43 O23 2py 1.7746 -2.6636 -0.1339 0.3613 -1.1613 5.1413 0.2474 0.1789 -0.1691 44 O23 2pz 0.0007 0.0081 -0.0450 0.0519 0.0111 -0.0035 -0.0100 0.0020 0.0180 45 O23 2pz -0.0122 -0.0302 0.2890 -0.4332 -0.0992 0.0089 -0.0457 0.0061 -0.1899 46 O23 2pz -0.1209 0.3742 0.7938 1.6262 0.4262 0.0496 1.5116 -0.3498 -2.2706 47 O23 3d2- -0.0197 -0.0122 0.0026 0.0033 -0.0064 -0.0199 -0.0019 -0.0054 0.0020 48 O23 3d1- -0.0117 0.0173 0.0076 -0.0003 0.0008 0.0024 0.0342 -0.0077 -0.0365 49 O23 3d0 -0.0278 0.0554 0.0115 0.0032 -0.0251 0.0023 -0.0029 0.0019 0.0033 50 O23 3d1+ -0.0043 0.0130 -0.0454 -0.0191 -0.0037 0.0003 0.0068 -0.0019 -0.0236 51 O23 3d2+ -0.0393 -0.0202 -0.0029 0.0012 -0.0044 -0.0188 0.0020 0.0103 -0.0007 52 N12 1s -0.3951 0.4878 -0.1665 -0.1094 -0.0487 -0.1585 0.1561 -0.0648 -0.2210 53 N12 2px -0.4192 -0.2671 -0.3755 -0.0507 0.0653 0.0352 -0.0090 -0.0066 0.0001 54 N12 2px 0.6911 0.5955 1.1398 0.2216 -0.2300 -0.0280 -0.0373 0.0784 0.0172 55 N12 2py 0.2090 0.1817 0.0227 -0.3039 -0.4489 -0.0993 0.0482 0.0064 -0.1178 56 N12 2py -0.4484 -0.2273 -0.0917 0.6254 0.9349 0.6831 -0.3364 0.0885 0.5151 57 N12 2pz -0.0693 0.1157 0.2560 0.3444 0.4479 -0.0779 0.0585 -0.0213 -0.0334 58 N12 2pz 0.0635 -0.2133 -0.8272 -0.9768 -1.0376 0.5142 -0.3899 0.1703 0.2550 59 N3 2py -0.2568 -0.1003 0.3616 -0.0835 -0.2760 -0.0814 0.0207 0.0118 -0.0464 60 N3 2py 0.4494 0.1420 -1.0926 0.0776 0.6647 0.3752 -0.1109 -0.0292 0.2135 61 N45 1s -0.2364 0.3778 0.1843 0.0493 0.0232 -0.1420 -0.1647 0.0000 0.2039 62 N45 2px -0.4205 -0.2897 0.3302 0.0533 0.0855 0.0325 0.0161 -0.0126 -0.0096 63 N45 2px 0.6404 0.6636 -1.0163 -0.1745 -0.3317 -0.0361 0.0397 0.0684 -0.0012 64 N45 2py 0.2366 0.2265 -0.0517 0.4325 -0.2648 -0.0833 -0.0299 0.0238 0.0980 65 N45 2py -0.4699 -0.3293 0.1706 -0.9142 0.5619 0.6256 0.3246 -0.0599 -0.4874 66 N45 2pz 0.0710 -0.0441 0.1911 0.5372 -0.2548 0.0779 0.0765 -0.0089 -0.0464 67 N45 2pz -0.1404 0.0759 -0.6952 -1.3586 0.4798 -0.4942 -0.4537 0.0192 0.2854 68 N6 2py -0.3132 -0.0518 -0.2886 0.2090 -0.2236 -0.0700 -0.0278 0.0238 0.0608 69 N6 2py 0.6138 0.0135 0.9220 -0.3819 0.6027 0.3431 0.1268 -0.0914 -0.2519 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1150 2.3405 0.4645 0.9304 1.8309 3.6578 0.0627 0.0314 0.0629 0.0314 2px 2.0915 2.1959 0.0000 0.0000 1.5327 3.6208 0.6061 0.3499 0.5712 1.1771 2pz 2.2658 2.4460 0.0000 0.0000 1.6478 3.2731 1.2615 1.5716 1.1609 0.5898 3d0 1.9561 1.0548 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1189 1.2534 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0473 1.1189 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0930 2.1785 0.0000 0.0000 1.9072 3.2398 1.8286 -0.0148 1.7456 -0.0174 3d2- 1.0355 1.1111 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1294 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8675 14.9421 0.4645 0.9304 6.9410 13.8361 3.7589 1.9380 3.5406 1.7809 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17079146 0.00000000 -2.27011450 Total nuclear -0.00113384 0.00000000 0.39684246 Total 0.16965762 0.00000000 -1.87327205 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.63648396 0.00000000 0.96489726 -214.64313798 0.00000000 -454.40084377 Total nuclear 184.04612900 0.00000000 -0.00001525 184.03777158 0.00000000 456.80318970 Total -30.59035496 0.00000000 0.96488201 -30.60536640 0.00000000 2.40234593 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.88550692 0.00000000 1.44734588 119.87552588 0.00000000 -239.76103280 Total nuclear -136.37435164 0.00000000 -0.00002287 -136.38688776 0.00000000 272.76123941 Total -16.48884472 0.00000000 1.44732301 -16.51136189 0.00000000 33.00020661 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000027 0.00000028 0.00000055 VJTIP -0.00000046 -0.00000201 -0.00000247 VJTIM 0.00000376 0.00000069 0.00000445 ATVX -0.00001240 -0.00000334 -0.00001574 AIVX -0.00000505 -0.00000053 -0.00000558 VJAIP -0.00000250 0.00000154 -0.00000096 VJAIM -0.00000257 0.00000123 -0.00000135 BVATP 0.00000032 -0.00000015 0.00000017 BVATM -0.00000009 -0.00000095 -0.00000104 BJATP 0.00000307 -0.00000073 0.00000234 BJATM 0.00000215 -0.00000056 0.00000158 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001352 -0.00000453 -0.00001805 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7792 -4.5257 -3.2128 -3.2079 -2.9673 -2.9657 -1.5564 -1.5328 -0.9711 -0.8937 1 FE1 1s 0.0006 0.4306 -0.0005 -0.0004 0.0004 -0.0003 0.0170 0.0076 -0.0326 -0.0148 2 FE1 1s 0.0010 0.7578 -0.0005 -0.0004 0.0010 -0.0018 0.0357 0.0158 -0.0689 -0.0325 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0031 0.0253 0.0117 -0.0566 -0.0218 4 FE1 1s 0.0021 0.0258 0.0078 0.0034 0.0014 -0.0072 -0.0582 -0.0283 0.0668 -0.0064 5 FE1 1s -0.0079 -0.0162 0.0272 0.0225 -0.0014 0.0053 0.0061 0.0203 -0.0797 0.0751 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0000 -0.0015 0.0033 0.0024 0.0045 -0.0324 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1080 -0.0247 0.0019 -0.0042 -0.0008 -0.0065 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7147 -0.1634 0.0133 -0.0293 -0.0056 -0.0464 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3870 -0.0878 0.0048 -0.0104 -0.0031 -0.0218 10 FE1 2px -0.0025 0.0002 0.0019 -0.0033 -0.0061 -0.0014 -0.0088 0.0198 0.0053 0.0396 11 FE1 2px 0.0008 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0043 -0.0061 -0.0011 -0.0039 12 FE1 2pz 0.0000 0.0000 -0.0008 -0.0006 0.0244 -0.1072 -0.0046 -0.0021 0.0074 0.0008 13 FE1 2pz -0.0001 -0.0003 -0.0050 -0.0039 0.1616 -0.7097 -0.0321 -0.0143 0.0525 0.0060 14 FE1 2pz -0.0001 0.0005 -0.0029 -0.0022 0.0897 -0.3914 -0.0134 -0.0057 0.0222 -0.0029 15 FE1 2pz 0.0000 -0.0050 -0.0109 -0.0069 0.0005 -0.0017 0.0140 0.0061 -0.0061 0.0644 16 FE1 2pz 0.0011 0.0034 -0.0082 -0.0064 0.0000 0.0023 -0.0051 -0.0065 0.0235 0.0357 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0078 -0.0002 0.1306 -0.0014 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0006 -0.0022 0.0004 0.0530 -0.0060 19 FE1 3d0 0.0017 0.0026 -0.0009 -0.0013 0.0019 -0.0073 0.0018 -0.0027 0.0147 -0.0853 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0001 0.0057 -0.0119 -0.0124 -0.0395 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0046 -0.0098 -0.0053 -0.0195 22 FE1 3d1+ 0.0038 0.0000 -0.0008 0.0007 -0.0001 -0.0002 0.0016 -0.0048 -0.0021 -0.0277 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0002 0.0000 -0.0042 0.0090 0.0032 0.0194 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0029 0.0072 0.0010 0.0095 25 FE1 3d2+ 0.0033 -0.0001 0.0007 -0.0021 -0.0007 0.0002 0.0002 -0.0021 -0.0011 -0.0138 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0011 -0.0024 -0.0004 -0.0002 -0.0003 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0017 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0008 -0.0001 -0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0005 -0.0002 0.0003 0.0004 30 FE2 1s 0.4359 -0.0007 0.0009 0.0010 0.0001 -0.0006 0.0193 0.0089 -0.0483 0.0330 31 FE2 1s 0.7786 -0.0013 0.0013 0.0017 0.0000 -0.0002 0.0416 0.0194 -0.1058 0.0699 32 FE2 1s 0.5026 -0.0004 0.0032 0.0024 0.0011 -0.0042 0.0293 0.0137 -0.0840 0.0683 33 FE2 1s 0.0097 -0.0017 -0.0069 -0.0045 -0.0031 0.0117 -0.0930 -0.0430 0.1884 -0.0758 34 FE2 1s 0.0030 0.0084 -0.0300 -0.0232 0.0016 -0.0050 0.0099 -0.0127 0.0159 -0.0556 35 FE2 1s 0.0009 0.0006 -0.0029 -0.0024 0.0001 0.0007 -0.0010 -0.0015 0.0087 0.0176 36 FE2 2px 0.0000 0.0000 0.0669 -0.0906 0.0002 0.0001 0.0018 -0.0041 -0.0005 -0.0063 37 FE2 2px 0.0000 0.0000 0.4449 -0.6027 0.0010 0.0004 0.0128 -0.0287 -0.0033 -0.0453 38 FE2 2px 0.0008 0.0000 0.2267 -0.3073 0.0006 0.0002 0.0041 -0.0084 -0.0022 -0.0210 39 FE2 2px 0.0020 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0106 0.0223 0.0030 0.0427 40 FE2 2px -0.0052 0.0001 -0.0011 -0.0002 -0.0002 -0.0001 -0.0065 0.0116 0.0098 0.0736 41 FE2 2pz -0.0002 0.0000 0.0904 0.0667 0.0003 -0.0014 0.0047 0.0021 -0.0074 -0.0033 42 FE2 2pz -0.0015 0.0002 0.6011 0.4437 0.0023 -0.0097 0.0328 0.0145 -0.0529 -0.0240 43 FE2 2pz -0.0017 0.0000 0.3093 0.2284 0.0012 -0.0049 0.0101 0.0045 -0.0097 -0.0271 44 FE2 2pz 0.0000 -0.0027 -0.0118 -0.0081 -0.0026 0.0098 -0.0360 -0.0175 0.0312 0.1330 45 FE2 2pz 0.0005 0.0021 -0.0083 -0.0067 0.0005 -0.0016 0.0005 -0.0027 -0.0205 0.0791 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0002 0.0001 -0.0001 -0.0017 -0.0002 0.0298 0.0120 47 FE2 3d0 0.0017 -0.0002 -0.0019 -0.0016 -0.0011 0.0044 -0.0028 -0.0015 0.0202 0.0048 48 FE2 3d0 -0.0076 -0.0018 -0.0045 0.0015 -0.0009 0.0033 0.0007 0.0054 -0.0150 0.0877 49 FE2 3d1+ 0.0077 -0.0001 -0.0010 0.0028 0.0000 0.0000 -0.0011 0.0078 -0.0013 0.0261 50 FE2 3d1+ 0.0046 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0013 0.0067 -0.0022 0.0003 51 FE2 3d1+ 0.0066 -0.0002 -0.0017 0.0028 0.0004 0.0001 0.0057 -0.0122 -0.0069 -0.0490 52 FE2 3d2+ 0.0073 -0.0001 -0.0001 0.0014 0.0004 0.0001 0.0001 0.0044 -0.0055 -0.0090 53 FE2 3d2+ 0.0041 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0001 0.0034 -0.0040 -0.0139 54 FE2 3d2+ 0.0017 0.0001 -0.0005 0.0013 -0.0006 -0.0002 0.0006 0.0012 0.0015 -0.0104 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0007 0.0002 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0017 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0008 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0005 -0.0001 59 H1 1s -0.0019 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.0998 0.0668 -0.1318 -0.1486 60 H1 1s -0.0028 -0.0008 0.0000 0.0013 0.0004 0.0000 -0.0077 0.0146 -0.0481 -0.0448 61 H23 1s 0.0022 0.0001 0.0000 -0.0003 -0.0001 0.0003 -0.0735 -0.1425 -0.2270 0.1356 62 H23 1s 0.0027 -0.0018 0.0022 0.0005 -0.0001 -0.0006 0.0034 -0.0157 -0.0883 0.0180 63 O1 1s -0.0026 -0.0006 -0.0035 0.0007 0.0039 -0.0020 0.3734 -0.2241 -0.0119 -0.0529 64 O1 1s 0.0015 -0.0007 0.0064 -0.0011 -0.0042 0.0010 -0.4401 0.2709 0.0231 0.1059 65 O1 2px -0.0058 -0.0004 -0.0039 0.0001 0.0033 -0.0018 -0.0344 0.0375 -0.2856 -0.3215 66 O1 2px -0.0047 0.0006 -0.0033 -0.0017 0.0021 -0.0020 -0.0149 0.0160 -0.2311 -0.2740 67 O1 2px 0.0014 0.0018 0.0001 -0.0006 0.0003 0.0008 -0.0238 0.0028 -0.0214 -0.0755 68 O1 2pz -0.0113 0.0007 -0.0038 -0.0004 -0.0035 0.0011 -0.0119 0.0210 0.0104 0.1717 69 O1 2pz -0.0080 -0.0003 -0.0039 0.0002 -0.0032 0.0009 -0.0088 0.0141 0.0121 0.1351 70 O1 2pz -0.0019 0.0018 -0.0042 -0.0017 0.0015 -0.0034 -0.0050 0.0090 0.0368 -0.0343 71 O1 3d0 0.0002 0.0001 0.0000 -0.0005 -0.0004 -0.0004 0.0047 -0.0032 0.0060 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0014 -0.0004 0.0014 -0.0007 -0.0008 0.0004 0.0025 0.0017 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0152 0.0093 -0.0073 -0.0089 74 O23 1s 0.0010 -0.0012 -0.0016 -0.0040 -0.0018 -0.0062 0.3122 0.5292 -0.0084 0.0249 75 O23 1s 0.0000 -0.0011 0.0033 0.0085 0.0034 0.0042 -0.3614 -0.6276 0.0197 -0.0699 76 O23 2px -0.0013 0.0005 0.0014 0.0015 0.0000 0.0025 0.0006 0.0288 0.2540 -0.0367 77 O23 2px 0.0000 -0.0005 0.0032 0.0004 -0.0013 0.0018 -0.0001 0.0091 0.2018 -0.0522 78 O23 2px 0.0064 -0.0020 0.0018 -0.0014 0.0012 -0.0005 0.0161 0.0065 0.0080 -0.0893 79 O23 2py -0.0040 0.0010 0.0015 0.0042 0.0018 0.0048 0.0058 0.0424 0.4178 -0.3070 80 O23 2py -0.0015 -0.0007 0.0030 0.0034 0.0019 0.0036 0.0006 0.0174 0.3350 -0.2665 81 O23 2py -0.0018 -0.0034 0.0015 0.0008 0.0004 -0.0014 0.0256 0.0279 0.0173 -0.0433 82 O23 2pz 0.0068 0.0007 -0.0009 -0.0028 0.0021 0.0043 0.0128 -0.0134 -0.0387 0.0795 83 O23 2pz 0.0052 -0.0008 -0.0007 -0.0043 0.0022 0.0036 0.0090 -0.0072 -0.0225 0.0707 84 O23 2pz 0.0122 0.0032 -0.0059 -0.0087 0.0009 -0.0066 0.0107 -0.0217 0.0491 -0.2553 85 O23 3d2- 0.0005 0.0003 0.0009 0.0006 -0.0003 0.0013 -0.0109 -0.0185 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0005 -0.0004 -0.0019 0.0010 0.0019 0.0007 0.0011 -0.0033 0.0054 87 O23 3d0 0.0000 0.0002 -0.0007 0.0000 0.0006 -0.0005 0.0034 0.0066 0.0102 -0.0081 88 O23 3d1+ -0.0004 0.0003 -0.0007 -0.0005 -0.0002 0.0009 0.0002 0.0003 -0.0021 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0061 0.0112 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0008 -0.0018 -0.0012 -0.0012 0.0070 0.0094 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0004 0.0015 0.0016 0.0023 -0.0160 -0.0233 92 N12 2px -0.0011 -0.0005 -0.0009 -0.0002 0.0019 0.0013 0.0042 -0.0033 -0.0104 -0.0378 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0010 0.0026 0.0035 0.0027 -0.0281 -0.0433 94 N12 2py 0.0009 -0.0005 -0.0011 -0.0018 0.0008 0.0013 0.0024 0.0026 -0.0145 -0.0577 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0009 0.0019 0.0031 0.0024 -0.0213 -0.0367 96 N12 2pz -0.0013 -0.0012 0.0008 0.0002 0.0002 0.0045 0.0005 0.0032 -0.0226 -0.0277 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0003 -0.0010 -0.0001 0.0028 0.0043 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0007 -0.0017 -0.0003 0.0085 0.0118 99 N3 2px -0.0004 -0.0015 0.0008 0.0003 -0.0005 0.0014 -0.0004 -0.0002 -0.0016 0.0141 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0006 0.0030 0.0007 -0.0132 -0.0216 101 N3 2pz 0.0012 -0.0015 0.0001 0.0005 -0.0036 0.0019 0.0036 0.0001 -0.0160 -0.0267 102 N45 1s -0.0002 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0041 0.0024 0.0221 -0.0274 103 N45 2px 0.0044 -0.0001 0.0008 0.0023 0.0001 0.0000 0.0084 -0.0070 -0.0518 0.0660 104 N45 2px 0.0042 -0.0003 0.0009 0.0048 0.0007 0.0006 0.0145 -0.0192 -0.0480 0.0171 105 N45 2py 0.0075 -0.0001 0.0013 0.0042 0.0002 0.0000 0.0150 -0.0132 -0.0896 0.1122 106 N45 2py 0.0030 -0.0003 0.0019 0.0057 -0.0004 0.0006 0.0129 -0.0083 -0.0686 0.0906 107 N45 2pz -0.0060 0.0001 -0.0009 -0.0034 -0.0002 0.0000 -0.0129 0.0106 0.0736 -0.0889 108 N45 2pz -0.0084 0.0003 -0.0031 -0.0030 -0.0002 -0.0003 -0.0045 0.0175 0.0707 -0.0975 109 N6 1s 0.0026 -0.0001 -0.0016 0.0007 0.0000 0.0001 0.0013 -0.0041 0.0072 -0.0426 110 N6 2px 0.0091 -0.0002 -0.0025 0.0023 0.0002 0.0002 0.0089 -0.0208 0.0326 -0.2119 111 N6 2px 0.0117 -0.0001 -0.0027 0.0022 0.0003 -0.0003 0.0115 -0.0253 0.0208 -0.2150 112 N6 2pz 0.0065 -0.0001 -0.0017 0.0017 0.0002 0.0001 0.0062 -0.0151 0.0230 -0.1502 113 N6 2pz 0.0069 -0.0001 -0.0029 0.0023 0.0003 0.0000 0.0105 -0.0150 0.0200 -0.1653 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8800 -0.8106 -0.7998 -0.7679 -0.7562 -0.7262 -0.7135 -0.8903 -0.8273 -1.1109 1 FE1 1s -0.0284 -0.0377 0.0180 0.0014 0.0111 -0.0051 0.0037 -0.0003 -0.0004 -0.0012 2 FE1 1s -0.0617 -0.0712 0.0345 0.0020 0.0195 -0.0095 0.0057 -0.0006 -0.0003 -0.0020 3 FE1 1s -0.0445 -0.0997 0.0449 0.0073 0.0390 -0.0231 0.0094 -0.0007 -0.0022 -0.0060 4 FE1 1s -0.0031 0.0622 0.0068 0.0344 0.0713 0.1792 0.1051 0.0050 0.0063 0.0199 5 FE1 1s 0.0419 -0.1554 -0.1155 -0.1459 -0.3001 -0.3704 -0.2100 -0.0199 0.0154 0.0240 6 FE1 1s -0.0567 0.0023 -0.0032 -0.0012 0.0313 0.0011 0.0643 -0.0028 -0.0032 0.0047 7 FE1 2px 0.0042 -0.0031 -0.0042 0.0060 -0.0006 0.0043 -0.0034 0.0004 -0.0023 0.0005 8 FE1 2px 0.0295 -0.0220 -0.0296 0.0425 -0.0046 0.0309 -0.0240 0.0032 -0.0166 0.0036 9 FE1 2px 0.0125 -0.0119 -0.0071 0.0275 0.0043 0.0293 -0.0307 0.0030 -0.0023 0.0017 10 FE1 2px -0.0249 0.0237 0.0333 -0.0035 0.0027 -0.0176 0.0036 -0.0134 0.0721 -0.0064 11 FE1 2px 0.0174 0.0527 0.0156 -0.1158 -0.0277 -0.1256 0.1402 -0.0042 -0.0544 -0.0021 12 FE1 2pz 0.0021 -0.0033 0.0022 0.0029 0.0070 0.0023 0.0042 -0.0001 0.0003 -0.0001 13 FE1 2pz 0.0150 -0.0237 0.0154 0.0203 0.0495 0.0167 0.0301 -0.0004 0.0024 -0.0006 14 FE1 2pz -0.0051 -0.0323 0.0204 0.0200 0.0536 0.0210 0.0380 -0.0003 0.0016 0.0011 15 FE1 2pz 0.1188 0.0493 -0.0556 -0.0759 -0.2078 -0.1617 -0.1885 0.0029 -0.0142 -0.0255 16 FE1 2pz 0.0851 0.1171 -0.0293 0.0054 -0.0872 0.0405 -0.1185 0.0091 0.0010 -0.0136 17 FE1 3d0 -0.0257 -0.1905 0.1115 -0.2140 -0.4839 0.5249 0.2474 -0.0224 0.0547 0.0349 18 FE1 3d0 -0.0189 -0.0727 0.0426 -0.0853 -0.1887 0.2147 0.1095 -0.0091 0.0188 0.0199 19 FE1 3d0 -0.1264 0.0638 0.0240 0.0725 0.0881 0.2043 0.0742 0.0051 0.0141 0.0055 20 FE1 3d1+ 0.0292 0.0072 -0.0339 0.0063 0.0259 -0.0639 0.0160 -0.2922 0.3749 0.0239 21 FE1 3d1+ 0.0154 0.0060 -0.0221 -0.0124 0.0033 -0.0513 0.0376 -0.0969 0.1103 0.0104 22 FE1 3d1+ 0.0197 0.0104 0.0094 -0.1501 -0.0041 -0.1339 0.1726 -0.0093 -0.1270 0.0004 23 FE1 3d2+ -0.0141 0.0104 0.0369 0.0330 -0.0142 0.0099 -0.0163 -0.8125 -0.2813 0.0024 24 FE1 3d2+ -0.0068 0.0042 0.0232 0.0376 -0.0104 0.0182 -0.0248 -0.2501 -0.0728 0.0011 25 FE1 3d2+ -0.0017 0.0087 0.0789 -0.0182 0.0371 0.0211 -0.0290 0.0164 -0.0256 -0.0030 26 FE1 4f0 0.0005 0.0008 -0.0003 0.0001 0.0011 -0.0002 0.0012 0.0000 -0.0001 0.0002 27 FE1 4f1+ -0.0008 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0006 0.0000 28 FE1 4f2+ 0.0007 -0.0003 -0.0014 -0.0009 0.0004 0.0009 -0.0011 -0.0003 -0.0005 -0.0001 29 FE1 4f3+ 0.0005 0.0004 0.0000 0.0004 0.0009 0.0007 0.0010 -0.0002 0.0000 0.0001 30 FE2 1s 0.0428 0.0008 0.0019 0.0019 0.0051 0.0106 0.0103 -0.0037 0.0166 0.0037 31 FE2 1s 0.0897 0.0081 0.0005 0.0043 0.0097 0.0230 0.0212 -0.0071 0.0315 0.0076 32 FE2 1s 0.0923 -0.0193 0.0174 0.0037 0.0168 0.0245 0.0273 -0.0046 0.0204 0.0064 33 FE2 1s -0.0830 -0.1261 0.0038 -0.0619 -0.1131 -0.1897 -0.1519 0.0013 -0.0162 -0.0320 34 FE2 1s -0.0187 0.2143 0.0956 0.1582 0.2853 0.3864 0.1963 0.0192 -0.0091 -0.0229 35 FE2 1s 0.0359 0.0255 -0.0113 -0.0085 -0.0417 -0.0080 -0.0635 0.0026 -0.0004 -0.0040 36 FE2 2px 0.0039 0.0051 0.0109 -0.0019 0.0003 -0.0004 -0.0007 0.0002 0.0017 0.0002 37 FE2 2px 0.0282 0.0366 0.0788 -0.0133 0.0023 -0.0027 -0.0053 0.0017 0.0127 0.0012 38 FE2 2px 0.0146 0.0179 0.0388 -0.0084 0.0048 0.0053 -0.0079 0.0047 -0.0127 -0.0006 39 FE2 2px -0.0237 -0.0591 -0.1286 -0.0191 -0.0076 -0.0246 0.0435 -0.0084 -0.0715 -0.0011 40 FE2 2px -0.0577 -0.0711 -0.1447 0.0860 -0.0299 0.0019 -0.0012 -0.0257 0.1351 -0.0010 41 FE2 2pz -0.0065 0.0083 -0.0030 0.0015 0.0021 0.0028 0.0025 -0.0001 0.0007 -0.0002 42 FE2 2pz -0.0467 0.0594 -0.0218 0.0108 0.0149 0.0205 0.0183 -0.0008 0.0045 -0.0013 43 FE2 2pz -0.0457 0.0381 -0.0143 0.0076 0.0117 0.0196 0.0191 -0.0007 0.0017 0.0033 44 FE2 2pz 0.2370 -0.1596 0.0501 -0.0645 -0.1328 -0.1629 -0.1509 0.0040 -0.0133 -0.0289 45 FE2 2pz 0.1339 -0.0338 0.0376 -0.0049 0.0076 0.0170 -0.0345 0.0033 -0.0021 -0.0073 46 FE2 3d0 0.0172 0.0206 -0.0024 0.0058 0.0119 0.0491 0.0422 0.0087 0.0149 -0.4499 47 FE2 3d0 0.0122 0.0168 -0.0049 0.0007 -0.0031 0.0159 0.0079 0.0026 0.0033 -0.1134 48 FE2 3d0 0.1266 -0.0015 -0.0455 -0.0284 -0.1385 -0.0923 -0.0431 -0.0016 0.0102 0.0015 49 FE2 3d1+ -0.0082 0.0049 0.0016 -0.0222 0.0154 0.0182 -0.0094 0.0355 -0.1938 0.3335 50 FE2 3d1+ 0.0041 0.0161 0.0262 -0.0280 0.0141 0.0131 -0.0099 0.0201 -0.1173 0.0795 51 FE2 3d1+ 0.0456 0.0411 0.1016 -0.1199 0.0233 -0.0389 0.0358 0.0180 -0.1623 -0.0115 52 FE2 3d2+ 0.0131 -0.0030 -0.0052 0.0449 -0.0264 -0.0129 0.0286 -0.0038 -0.0718 -0.7096 53 FE2 3d2+ 0.0164 0.0071 0.0163 0.0196 -0.0151 -0.0095 0.0202 0.0087 -0.0696 -0.1674 54 FE2 3d2+ -0.0059 0.0121 -0.0027 0.0719 0.0033 0.0777 -0.0702 0.0169 -0.0255 0.0191 55 FE2 4f0 0.0003 0.0014 0.0003 -0.0001 0.0001 0.0020 0.0013 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0002 0.0004 -0.0003 57 FE2 4f2+ -0.0010 -0.0005 -0.0013 0.0020 -0.0010 -0.0006 0.0010 0.0002 -0.0007 0.0009 58 FE2 4f3+ 0.0000 -0.0014 0.0004 -0.0003 -0.0005 -0.0012 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.0626 -0.0015 -0.0155 -0.0416 -0.0075 0.0367 -0.0049 -0.0111 0.0392 -0.0006 60 H1 1s -0.0010 0.0148 -0.0710 -0.0425 -0.0298 -0.0267 0.0533 -0.0189 0.0389 -0.0016 61 H23 1s -0.1409 0.0215 0.0129 0.0089 -0.0705 0.0251 0.0278 0.0097 -0.0332 -0.0124 62 H23 1s -0.0664 0.0780 0.0259 0.0226 -0.0484 0.0614 -0.0623 0.0182 -0.0348 0.0000 63 O1 1s 0.0126 0.0014 -0.0321 -0.0299 -0.0096 0.0042 0.0001 -0.0196 0.0211 -0.0041 64 O1 1s -0.0375 0.0011 0.0141 0.0548 -0.0037 -0.0702 0.0537 0.0272 0.0135 0.0152 65 O1 2px 0.1305 0.0028 -0.0471 -0.0872 -0.0139 0.0608 -0.0082 -0.0335 0.1008 -0.0023 66 O1 2px 0.1256 -0.0079 -0.0069 -0.0662 -0.0050 0.0808 -0.0207 -0.0264 0.0576 -0.0063 67 O1 2px 0.0543 -0.0138 0.0745 0.0153 0.0144 0.0785 -0.0680 0.0097 -0.0337 -0.0007 68 O1 2pz 0.0419 0.2919 0.2522 -0.0103 0.1235 0.1201 0.0935 -0.0282 0.2916 0.0032 69 O1 2pz 0.0382 0.2450 0.2176 -0.0325 0.0994 0.0856 0.0832 -0.0135 0.2293 -0.0008 70 O1 2pz -0.1829 0.0454 -0.0095 0.2000 0.1764 0.2660 0.0633 -0.0065 0.1414 0.0083 71 O1 3d0 -0.0040 -0.0012 -0.0017 0.0031 -0.0005 -0.0044 -0.0002 -0.0003 -0.0037 -0.0003 72 O1 3d1+ -0.0040 -0.0027 -0.0011 0.0031 0.0004 0.0013 -0.0008 0.0004 0.0023 0.0001 73 O1 3d2+ 0.0043 -0.0013 -0.0009 -0.0022 -0.0015 0.0025 0.0007 -0.0006 0.0017 -0.0001 74 O23 1s -0.0583 0.0347 0.0117 0.0114 -0.0425 0.0068 -0.0236 0.0184 -0.0129 -0.0020 75 O23 1s 0.0997 -0.0205 -0.0013 -0.0083 0.1017 0.0195 -0.0468 -0.0265 -0.0257 -0.0012 76 O23 2px 0.0818 -0.0794 -0.1841 -0.5233 0.3791 0.1803 -0.2519 -0.0848 0.0378 -0.0725 77 O23 2px 0.0704 -0.0415 -0.1410 -0.4292 0.3197 0.1578 -0.2330 -0.0824 0.0123 -0.0669 78 O23 2px 0.0381 0.0443 0.1037 -0.0288 0.1088 0.1689 -0.2337 0.0241 -0.0861 0.0012 79 O23 2py 0.3131 -0.0293 0.0750 0.2716 -0.0593 -0.1530 0.1090 0.0132 0.0769 0.0673 80 O23 2py 0.2535 0.0101 0.0581 0.2233 -0.0565 -0.1360 0.0572 0.0186 0.0363 0.0655 81 O23 2py 0.0333 0.0332 -0.0169 0.0170 -0.0214 -0.0759 0.0433 -0.0062 -0.0016 0.0064 82 O23 2pz 0.2961 0.1816 -0.3908 0.1747 0.1896 0.3221 0.3421 0.0102 -0.2340 0.0635 83 O23 2pz 0.2397 0.1336 -0.3325 0.1596 0.1453 0.2758 0.2576 -0.0035 -0.1813 0.0597 84 O23 2pz -0.2289 0.1665 0.1302 0.0460 0.4021 0.2962 0.4470 0.0137 -0.1425 0.0003 85 O23 3d2- -0.0071 -0.0005 0.0022 0.0009 -0.0050 0.0019 0.0036 0.0017 -0.0016 -0.0002 86 O23 3d1- 0.0011 0.0012 -0.0035 0.0011 -0.0009 0.0015 -0.0040 -0.0009 0.0026 -0.0004 87 O23 3d0 0.0048 -0.0007 0.0017 -0.0016 0.0036 -0.0045 -0.0056 0.0005 0.0028 0.0004 88 O23 3d1+ 0.0019 0.0014 -0.0002 0.0031 -0.0022 -0.0015 0.0017 0.0022 0.0007 -0.0003 89 O23 3d2+ 0.0027 0.0003 -0.0007 0.0017 0.0014 -0.0026 -0.0001 0.0018 0.0002 0.0011 90 N12 1s 0.0212 0.0672 -0.0404 -0.0576 -0.0710 -0.0603 0.0039 -0.0011 -0.0098 -0.0007 91 N12 2px -0.0523 -0.1547 0.0999 0.1422 0.1737 0.1431 -0.0132 -0.0031 0.0290 0.0019 92 N12 2px -0.0597 -0.1562 0.0803 0.2219 0.1742 0.2418 -0.0954 0.0189 0.0697 0.0017 93 N12 2py -0.0888 -0.2732 0.1664 0.2500 0.3024 0.2560 -0.0279 0.0156 0.0446 0.0031 94 N12 2py -0.1037 -0.2290 0.1783 0.2362 0.2890 0.2792 -0.0190 0.0156 0.0529 0.0017 95 N12 2pz -0.0738 -0.2264 0.1390 0.2000 0.2298 0.2184 -0.0191 0.0044 0.0371 0.0038 96 N12 2pz -0.0772 -0.2758 0.1599 0.2395 0.3134 0.2321 0.0047 0.0123 0.0713 0.0071 97 N3 1s 0.0083 0.0232 -0.0107 0.0307 -0.0253 0.0354 -0.0795 0.0023 0.0094 -0.0019 98 N3 2px 0.0235 0.0608 -0.0274 0.0781 -0.0752 0.1010 -0.2111 0.0096 0.0228 -0.0045 99 N3 2px 0.0279 0.0207 -0.0084 0.1040 -0.0458 0.1062 -0.2326 0.0164 0.0458 -0.0037 100 N3 2pz -0.0448 -0.1162 0.0519 -0.1677 0.1305 -0.1924 0.4244 -0.0176 -0.0562 0.0090 101 N3 2pz -0.0426 -0.1447 0.0712 -0.2027 0.1730 -0.2449 0.5252 -0.0308 -0.1044 0.0099 102 N45 1s -0.0851 0.0307 -0.0635 0.0258 0.0018 0.0147 0.0250 -0.0085 0.0419 0.0034 103 N45 2px 0.2113 -0.0759 0.1526 -0.0608 -0.0092 -0.0371 -0.0615 0.0214 -0.1056 -0.0102 104 N45 2px 0.2246 -0.0121 0.2392 -0.1254 -0.0036 -0.0500 -0.0569 0.0314 -0.1676 -0.0065 105 N45 2py 0.3657 -0.1229 0.2812 -0.1140 -0.0116 -0.0623 -0.1122 0.0383 -0.1812 -0.0081 106 N45 2py 0.3093 -0.0891 0.2143 -0.0756 -0.0379 -0.0468 -0.1118 0.0352 -0.1568 -0.0049 107 N45 2pz -0.2977 0.0937 -0.2294 0.0883 0.0094 0.0471 0.0854 -0.0322 0.1490 0.0137 108 N45 2pz -0.3335 0.1650 -0.2675 0.1463 0.0078 0.0976 0.1445 -0.0335 0.1785 0.0094 109 N6 1s -0.0198 0.0471 0.0339 -0.0127 0.0122 0.0162 0.0020 0.0088 -0.0443 -0.0007 110 N6 2px -0.0956 0.2335 0.1748 -0.0610 0.0630 0.0824 0.0086 0.0450 -0.2183 -0.0016 111 N6 2px -0.0627 0.2264 0.2198 -0.0660 0.0804 0.0929 -0.0003 0.0501 -0.2399 0.0021 112 N6 2pz -0.0647 0.1633 0.1293 -0.0422 0.0419 0.0547 0.0038 0.0328 -0.1549 -0.0013 113 N6 2pz -0.0695 0.1990 0.1295 -0.0588 0.0525 0.0675 0.0351 0.0349 -0.1743 0.0000 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8448 -0.9620 -0.2274 -0.1979 -0.1736 -0.1609 -0.1414 -0.1320 -0.1042 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0062 -0.0170 -0.0014 -0.0001 0.0003 0.0005 -0.0239 2 FE1 1s -0.0057 -0.0031 -0.0007 0.0168 -0.0364 -0.0020 0.0032 0.0005 0.0027 -0.0530 3 FE1 1s -0.0019 -0.0114 -0.0008 0.0001 -0.0391 -0.0076 -0.0129 0.0016 -0.0058 -0.0507 4 FE1 1s -0.0012 0.0407 -0.0075 -0.0277 0.3442 0.0723 0.1050 -0.0681 0.1207 0.6283 5 FE1 1s 0.0449 0.0052 0.0623 -1.7602 -1.9882 -0.5743 0.4284 0.3022 -3.3620 -0.2801 6 FE1 1s 0.0076 0.0055 0.0031 -0.0810 0.6455 0.0533 -0.7867 -0.1021 -3.5443 -1.9985 7 FE1 2px 0.0005 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0021 0.0004 0.0005 8 FE1 2px 0.0037 -0.0020 -0.0016 0.0008 -0.0009 0.0126 -0.0008 -0.0149 0.0031 0.0034 9 FE1 2px -0.0074 -0.0004 -0.0019 0.0012 0.0042 -0.0104 -0.0025 -0.0005 0.0037 0.0060 10 FE1 2px 0.0110 -0.0025 0.0430 -0.0107 -0.0456 0.2745 0.0130 -0.0554 -0.0138 -0.0460 11 FE1 2px 0.0148 -0.0030 -0.0137 -0.0587 0.0241 0.1377 -0.3347 2.1954 0.0402 -0.1256 12 FE1 2pz -0.0003 -0.0003 0.0000 -0.0011 -0.0008 -0.0004 0.0032 0.0004 -0.0026 0.0005 13 FE1 2pz -0.0024 -0.0023 0.0001 -0.0080 -0.0055 -0.0028 0.0234 0.0029 -0.0188 0.0034 14 FE1 2pz 0.0002 0.0018 0.0007 -0.0111 0.0166 0.0023 -0.0105 -0.0022 0.0008 0.0271 15 FE1 2pz 0.0077 -0.0453 -0.0013 0.0509 -0.1948 -0.0451 0.1908 0.0662 -0.1216 -0.3340 16 FE1 2pz -0.0169 -0.0140 -0.0141 0.6033 0.8407 0.2726 -1.2314 -0.2615 2.5532 1.2334 17 FE1 3d0 -0.0433 0.0555 0.0079 -0.0003 -0.0199 -0.0050 0.0228 0.0042 -0.0204 -0.0264 18 FE1 3d0 -0.0112 0.0315 0.0044 0.0140 -0.0028 -0.0044 0.0113 0.0019 0.0068 -0.0184 19 FE1 3d0 -0.0241 0.0185 -0.0096 0.0937 0.1417 0.0779 0.0375 -0.0225 -0.0121 0.1235 20 FE1 3d1+ -0.7392 -0.0267 -0.0073 -0.0004 0.0035 -0.0087 -0.0067 -0.0204 0.0060 0.0069 21 FE1 3d1+ -0.2390 -0.0105 -0.0045 -0.0003 0.0027 -0.0164 -0.0063 0.0022 0.0036 0.0023 22 FE1 3d1+ 0.0444 0.0053 -0.0523 0.0121 0.0196 -0.0397 0.1058 -0.3748 -0.0275 0.0873 23 FE1 3d2+ 0.2018 -0.0112 -0.0115 -0.0006 -0.0035 0.0149 0.0063 -0.0015 -0.0048 -0.0021 24 FE1 3d2+ 0.0613 -0.0044 0.0032 -0.0014 -0.0060 0.0054 0.0007 -0.0103 -0.0027 -0.0106 25 FE1 3d2+ -0.0622 0.0057 -0.0453 0.0047 0.0441 0.0828 0.0101 0.2067 0.0063 0.1310 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0102 0.0016 -0.0013 0.0162 -0.0120 0.0002 -0.0105 0.0007 0.0133 -0.0299 31 FE2 1s 0.0194 0.0027 -0.0029 0.0402 -0.0268 -0.0003 -0.0193 0.0022 0.0299 -0.0709 32 FE2 1s 0.0120 0.0077 -0.0020 0.0221 -0.0267 0.0031 -0.0403 -0.0002 0.0309 -0.0553 33 FE2 1s 0.0016 -0.0550 0.0134 -0.2570 0.1431 0.0047 0.1251 -0.0114 -0.2605 0.4372 34 FE2 1s -0.0490 -0.0029 -0.0619 1.4954 1.6310 0.5808 -1.2857 -0.3270 2.7727 2.6730 35 FE2 1s -0.0057 -0.0041 -0.0042 -0.5238 0.1548 0.0079 1.1448 0.0758 3.9434 0.3417 36 FE2 2px 0.0012 -0.0003 0.0023 -0.0002 -0.0006 0.0034 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0086 -0.0024 0.0169 -0.0013 -0.0045 0.0248 -0.0007 -0.0003 -0.0024 -0.0007 38 FE2 2px -0.0087 0.0008 -0.0108 -0.0021 -0.0011 -0.0044 -0.0052 0.0112 -0.0007 0.0000 39 FE2 2px -0.0051 0.0094 -0.0381 0.0368 0.0166 0.1461 0.1028 -0.2133 0.0091 -0.0104 40 FE2 2px 0.0746 -0.0077 0.0796 -0.0141 0.0413 -1.7332 -0.0324 -1.3887 -0.0003 0.0085 41 FE2 2pz 0.0005 -0.0004 0.0000 -0.0019 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0007 42 FE2 2pz 0.0034 -0.0033 0.0000 -0.0142 -0.0150 -0.0013 -0.0084 -0.0024 -0.0045 -0.0051 43 FE2 2pz 0.0012 0.0054 0.0006 0.0312 0.0012 -0.0019 0.0143 0.0007 0.0181 -0.0302 44 FE2 2pz 0.0018 -0.0502 -0.0044 -0.3522 -0.1012 0.0241 -0.2831 -0.0004 -0.1576 0.2783 45 FE2 2pz -0.0076 -0.0051 -0.0127 1.3249 1.3207 0.1150 0.8400 0.0207 1.9522 0.6545 46 FE2 3d0 0.0143 -0.7676 -0.0772 0.0197 0.0158 -0.0008 0.0173 -0.0002 0.0207 0.0029 47 FE2 3d0 0.0036 -0.2112 -0.0199 0.0009 -0.0037 0.0014 0.0123 -0.0025 0.0014 0.0027 48 FE2 3d0 0.0251 -0.0145 0.0304 -0.1402 -0.1015 -0.0867 0.0557 0.1111 -0.2267 -0.0795 49 FE2 3d1+ -0.1025 -0.2712 0.7815 0.0034 0.0027 -0.0172 0.0024 -0.0205 0.0047 -0.0002 50 FE2 3d1+ -0.0678 -0.0695 0.1509 -0.0003 -0.0015 0.0126 0.0013 -0.0057 -0.0005 -0.0020 51 FE2 3d1+ -0.0542 0.0140 -0.1252 -0.0165 -0.0040 -0.2519 0.0379 -0.2487 -0.0386 -0.0088 52 FE2 3d2+ -0.0733 0.3628 0.4298 0.0002 -0.0015 0.0098 0.0004 -0.0058 -0.0015 0.0037 53 FE2 3d2+ -0.0421 0.0945 0.0759 -0.0028 -0.0051 0.0107 0.0001 0.0067 -0.0039 -0.0051 54 FE2 3d2+ -0.0561 -0.0005 -0.0493 0.0275 0.0413 -0.1387 -0.0048 -0.1760 0.0398 0.0776 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0002 0.0005 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ -0.0005 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 0.0000 -0.0006 -0.0001 0.0000 -0.0004 59 H1 1s 0.0491 -0.0125 0.0287 -0.0074 0.0185 -0.0045 0.0191 0.0095 -0.0180 0.0363 60 H1 1s 0.0693 -0.0072 0.0460 0.0378 -0.0556 -0.0682 -0.0451 -0.0007 0.0729 -0.1679 61 H23 1s -0.0475 -0.0134 -0.0312 -0.0147 0.0301 0.0036 0.0340 -0.0042 -0.0308 0.0715 62 H23 1s -0.0676 0.0006 -0.0460 0.0962 -0.0704 0.0365 -0.0100 -0.0007 0.1352 -0.3189 63 O1 1s 0.0607 -0.0060 0.0461 -0.0229 0.0434 -0.0332 0.0292 0.0248 -0.0233 0.0534 64 O1 1s -0.0724 0.0071 -0.0561 0.0770 -0.1411 0.1761 -0.0739 -0.1079 0.0831 -0.2086 65 O1 2px 0.1157 -0.0236 0.0738 0.0193 -0.0299 0.0520 -0.0078 -0.0416 0.0172 -0.0195 66 O1 2px 0.1019 -0.0250 0.0710 -0.0088 -0.0350 0.1051 -0.0341 -0.0767 0.0113 0.0034 67 O1 2px -0.0144 -0.0010 -0.0083 -0.1557 0.1880 0.3687 0.1670 -0.0479 -0.2563 0.5988 68 O1 2pz 0.1110 0.0417 0.1172 -0.0187 -0.0050 -0.0392 0.0289 -0.0469 -0.0045 0.0201 69 O1 2pz 0.0690 0.0391 0.0993 -0.0238 0.0005 -0.0515 0.0540 -0.0608 -0.0143 0.0414 70 O1 2pz 0.0054 0.0133 0.0516 0.1914 0.1545 -0.1387 -0.1558 -0.5224 0.2537 0.0386 71 O1 3d0 -0.0035 0.0007 -0.0022 -0.0008 0.0007 -0.0036 -0.0019 0.0018 0.0006 0.0003 72 O1 3d1+ -0.0023 0.0003 0.0023 0.0010 0.0012 0.0007 -0.0007 0.0014 0.0008 0.0000 73 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0.3474 0.3947 0.0783 85 O23 3d2- -0.0027 -0.0013 -0.0024 0.0019 -0.0027 -0.0040 -0.0028 0.0023 0.0009 -0.0020 86 O23 3d1- -0.0016 -0.0012 0.0020 -0.0018 -0.0019 -0.0004 -0.0004 0.0003 -0.0004 0.0003 87 O23 3d0 0.0033 0.0002 0.0022 -0.0014 0.0002 0.0040 -0.0025 -0.0024 0.0010 0.0011 88 O23 3d1+ -0.0007 -0.0003 0.0010 -0.0012 -0.0011 0.0010 0.0004 0.0029 -0.0008 0.0000 89 O23 3d2+ 0.0021 0.0001 0.0009 -0.0012 0.0019 -0.0006 0.0014 0.0005 -0.0007 0.0003 90 N12 1s 0.0061 -0.0030 -0.0017 0.0087 -0.0307 0.0026 0.0249 -0.0042 -0.0132 -0.0358 91 N12 2px -0.0239 0.0064 0.0042 -0.0105 0.0206 -0.0214 0.0033 0.0642 -0.0066 0.0292 92 N12 2px -0.0521 0.0054 0.0180 0.0028 -0.0110 -0.0029 0.0562 -0.0039 -0.0471 -0.0002 93 N12 2py -0.0353 0.0119 0.0051 -0.0166 0.0286 0.0003 0.0258 -0.0394 -0.0143 0.0719 94 N12 2py -0.0746 0.0132 -0.0093 0.0114 0.0128 0.0293 0.1525 -0.1365 -0.0930 0.1511 95 N12 2pz -0.0318 0.0102 0.0043 -0.0052 0.0434 0.0100 -0.0716 -0.0250 0.0778 0.0928 96 N12 2pz -0.0502 0.0124 0.0145 -0.0124 0.0109 0.0041 -0.0300 -0.0774 0.0750 0.0853 97 N3 1s -0.0079 -0.0008 0.0011 0.0044 -0.0123 -0.0085 0.0062 0.0096 -0.0034 -0.0161 98 N3 2px -0.0176 -0.0011 0.0025 0.0070 0.0034 -0.0067 -0.0369 -0.0001 0.0326 0.0135 99 N3 2px -0.0527 -0.0007 0.0029 -0.0061 0.0326 0.0195 -0.0830 -0.1505 0.0917 0.0638 100 N3 2pz 0.0551 0.0044 -0.0047 -0.0105 0.0183 0.0141 0.0041 0.0073 0.0082 0.0519 101 N3 2pz 0.0924 0.0068 -0.0149 -0.0239 0.0011 0.0075 0.0482 0.0738 -0.0267 0.0602 102 N45 1s 0.0250 0.0012 0.0210 0.0439 -0.0011 0.0139 0.0087 0.0054 0.0230 -0.0395 103 N45 2px -0.0618 0.0018 -0.0599 -0.0141 0.0299 -0.0953 0.0196 -0.0339 -0.0061 0.0307 104 N45 2px -0.0835 0.0009 -0.1069 0.0340 0.0598 -0.0947 0.1176 -0.0256 0.0083 -0.0120 105 N45 2py -0.1096 -0.0042 -0.1020 -0.0270 0.0352 0.0455 0.0364 0.0436 -0.0356 0.0955 106 N45 2py -0.1011 -0.0042 -0.1055 0.0714 0.0990 0.1308 0.1700 0.1438 -0.0195 0.1586 107 N45 2pz 0.0896 0.0077 0.0851 0.0913 0.0402 -0.0044 0.0747 0.0160 0.1040 -0.0597 108 N45 2pz 0.1037 -0.0029 0.1278 0.0281 -0.0558 -0.0473 -0.0356 0.0644 0.1537 -0.2215 109 N6 1s -0.0266 0.0040 -0.0214 0.0228 0.0023 -0.0148 0.0041 0.0000 0.0136 -0.0194 110 N6 2px -0.1321 0.0169 -0.1183 0.0137 -0.0207 -0.0058 -0.0251 0.0180 0.0168 -0.0455 111 N6 2px -0.1485 0.0229 -0.1646 -0.0255 -0.0512 0.1116 -0.1038 0.0585 0.0225 -0.0508 112 N6 2pz -0.0941 0.0169 -0.0840 0.0487 0.0243 0.0033 0.0487 0.0012 0.0559 -0.0374 113 N6 2pz -0.0963 0.0148 -0.1136 0.0300 -0.0037 0.0417 0.0482 0.0151 0.0807 -0.1053 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0763 -0.0550 -0.0390 -0.0296 -0.0223 -0.0189 -0.0029 0.0088 0.0144 0.0415 1 FE1 1s 0.0013 -0.0024 -0.0012 -0.0021 0.0061 -0.0069 0.0038 0.0167 0.0157 -0.0013 2 FE1 1s 0.0025 -0.0050 0.0002 -0.0015 0.0131 -0.0147 0.0032 0.0391 0.0137 0.0040 3 FE1 1s 0.0042 -0.0065 -0.0133 -0.0182 0.0138 -0.0162 0.0266 0.0310 0.1187 -0.0284 4 FE1 1s -0.1107 0.0109 0.3512 0.2123 0.5021 -0.0622 0.3247 0.7075 -2.1430 0.3183 5 FE1 1s -0.3103 0.8004 3.6866 0.3332 -3.0608 -0.2061 -0.5454 -4.7407 -0.8422 -3.0958 6 FE1 1s 0.1013 0.4772 1.7788 0.4773 -0.7393 0.0497 -0.6264 -1.6563 -0.8241 -0.6748 7 FE1 2px 0.0023 0.0002 0.0008 -0.0009 -0.0011 0.0026 -0.0016 0.0007 0.0001 -0.0013 8 FE1 2px 0.0165 0.0012 0.0059 -0.0064 -0.0083 0.0185 -0.0119 0.0050 0.0010 -0.0091 9 FE1 2px 0.0192 -0.0028 0.0056 -0.0161 0.0023 0.0078 0.0024 -0.0111 -0.0084 0.0053 10 FE1 2px -0.5077 -0.1365 -0.0720 0.3995 -0.0264 0.1276 -0.0814 0.0338 0.0348 -0.0289 11 FE1 2px 0.1982 1.1422 -0.0799 0.2297 -0.4534 0.5007 -0.4388 1.1100 0.4171 -0.9768 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0006 -0.0005 -0.0029 0.0035 0.0084 -0.0038 -0.0012 13 FE1 2pz -0.0053 -0.0051 0.0000 -0.0041 -0.0038 -0.0212 0.0252 0.0610 -0.0273 -0.0084 14 FE1 2pz -0.0083 -0.0027 0.0050 0.0006 -0.0413 -0.0220 0.0149 -0.0136 0.0061 -0.0173 15 FE1 2pz 0.0816 -0.0097 -0.2901 -0.1614 0.3071 0.2920 -0.5301 0.2841 0.6706 0.3516 16 FE1 2pz -0.1304 -0.4587 -1.1898 -0.2812 1.3684 -0.2016 1.3913 3.4308 0.5639 1.6365 17 FE1 3d0 0.0032 0.0007 0.0029 0.0015 0.0315 -0.0082 0.0792 0.0285 0.0757 0.0177 18 FE1 3d0 0.0024 0.0027 0.0199 0.0051 0.0224 -0.0081 0.0873 0.0091 -0.0068 -0.0276 19 FE1 3d0 0.0302 -0.0145 -0.3684 0.1523 -0.5149 -0.1191 -0.4309 -0.9716 0.0563 0.0738 20 FE1 3d1+ -0.0174 -0.0241 0.0047 0.0153 -0.0194 0.0623 -0.0055 -0.0079 -0.0066 0.0087 21 FE1 3d1+ 0.0141 0.0025 0.0025 0.0032 -0.0242 0.0409 -0.0045 0.0037 0.0046 0.0071 22 FE1 3d1+ 0.1453 -0.0305 -0.0205 0.0471 0.2998 -0.1758 0.1992 -0.2704 -0.2533 0.1391 23 FE1 3d2+ 0.0141 0.0155 -0.0018 -0.0013 -0.0231 0.0378 0.0088 0.0247 0.0136 -0.0093 24 FE1 3d2+ -0.0186 -0.0219 0.0057 -0.0092 -0.0296 0.0279 -0.0078 0.0252 0.0267 -0.0070 25 FE1 3d2+ 0.3581 0.4892 -0.1247 0.3674 0.2702 -0.0674 0.1905 -0.1376 -0.3025 0.0426 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0008 0.0010 -0.0019 -0.0007 0.0006 0.0005 27 FE1 4f1+ -0.0005 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0004 0.0003 -0.0001 -0.0013 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0006 0.0004 -0.0014 0.0002 -0.0008 0.0001 0.0010 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0006 -0.0002 -0.0008 0.0000 -0.0013 0.0001 30 FE2 1s -0.0013 -0.0014 0.0052 0.0042 -0.0293 -0.0047 -0.0334 0.0103 0.0377 0.0935 31 FE2 1s -0.0015 -0.0045 0.0050 0.0073 -0.0684 -0.0114 -0.0658 0.0226 0.0657 0.1903 32 FE2 1s -0.0094 0.0019 0.0394 0.0185 -0.0647 -0.0093 -0.1192 0.0262 0.1696 0.3132 33 FE2 1s -0.0339 -0.0555 -0.2108 -0.0141 -0.3426 -0.3452 1.2908 0.0154 -2.2368 -2.4081 34 FE2 1s -0.1039 -0.7488 -3.3128 -0.4041 2.3064 -0.0954 0.1275 4.7578 3.8560 4.6179 35 FE2 1s 0.1613 -0.4858 -1.9696 -0.4751 1.1107 0.2000 0.5020 1.4311 0.4586 0.4173 36 FE2 2px 0.0018 0.0001 0.0006 -0.0033 -0.0034 0.0033 -0.0017 0.0034 0.0030 -0.0039 37 FE2 2px 0.0131 0.0009 0.0044 -0.0244 -0.0249 0.0245 -0.0125 0.0249 0.0221 -0.0291 38 FE2 2px 0.0068 0.0056 -0.0020 0.0083 -0.0186 0.0189 -0.0099 0.0202 0.0119 -0.0220 39 FE2 2px -0.3499 -0.3334 0.0382 -0.1014 0.3545 -0.3206 0.2324 -0.4791 -0.2671 0.5081 40 FE2 2px 1.0302 -0.3500 0.3765 -1.5655 -0.3745 -0.4053 -0.2640 0.0604 0.3615 -0.0308 41 FE2 2pz 0.0013 0.0004 -0.0015 -0.0012 0.0097 0.0041 -0.0001 -0.0030 0.0027 -0.0050 42 FE2 2pz 0.0098 0.0029 -0.0112 -0.0089 0.0717 0.0305 -0.0007 -0.0220 0.0201 -0.0364 43 FE2 2pz 0.0079 0.0015 -0.0030 0.0021 0.0106 0.0071 0.0113 -0.0432 -0.0298 -0.0320 44 FE2 2pz -0.1744 -0.0630 0.0802 -0.0122 -0.5605 -0.2946 -0.0944 1.1592 0.1961 0.9492 45 FE2 2pz 0.2621 -0.4983 -2.7454 -0.6945 2.3810 0.7221 -0.4826 1.9456 1.3266 1.1856 46 FE2 3d0 -0.0047 0.0143 0.0697 0.0198 0.0085 -0.0033 0.0264 -0.0281 0.0211 -0.0040 47 FE2 3d0 0.0029 0.0064 0.0371 0.0170 0.0611 0.0014 0.0496 0.0096 -0.0474 -0.0209 48 FE2 3d0 -0.0711 -0.1198 -0.3964 -0.4755 -0.6016 0.1619 -1.1206 0.9615 0.9355 0.6706 49 FE2 3d1+ 0.0017 0.0476 -0.0064 0.0096 0.0046 -0.0108 0.0055 -0.0052 -0.0071 0.0117 50 FE2 3d1+ -0.0322 0.0073 -0.0092 0.0103 -0.0023 0.0030 -0.0004 0.0005 0.0030 -0.0121 51 FE2 3d1+ 0.0064 -0.2744 0.1329 -0.2673 0.0722 -0.0218 -0.1019 0.0563 0.1081 -0.0687 52 FE2 3d2+ 0.0433 -0.0322 0.0096 -0.0124 0.0007 -0.0066 -0.0075 0.0045 -0.0003 -0.0029 53 FE2 3d2+ -0.0161 -0.0281 0.0106 -0.0045 -0.0011 0.0093 -0.0116 0.0104 0.0126 -0.0043 54 FE2 3d2+ 0.4172 0.2742 -0.1131 0.0588 -0.0024 -0.2315 0.1649 -0.2148 -0.1148 0.1712 55 FE2 4f0 -0.0007 0.0006 0.0019 0.0009 0.0004 -0.0004 0.0012 0.0003 -0.0015 -0.0009 56 FE2 4f1+ -0.0013 0.0007 0.0004 -0.0018 -0.0010 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0010 -0.0013 0.0009 -0.0014 -0.0007 0.0005 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0015 0.0002 -0.0001 -0.0001 0.0000 0.0001 -0.0010 0.0005 59 H1 1s -0.0321 -0.0497 -0.0090 -0.0008 -0.0182 0.0146 0.0179 0.0145 -0.0800 -0.0216 60 H1 1s 0.2966 0.2657 0.0347 -0.1372 -0.1184 -0.0999 0.0545 0.1859 -0.2346 -0.2282 61 H23 1s 0.0136 0.0371 -0.0297 -0.0076 -0.0433 -0.0510 -0.0074 0.0543 -0.1158 -0.0541 62 H23 1s -0.2458 -0.2794 0.0646 0.1374 0.0637 0.0567 0.2740 0.0593 -0.5303 -0.3351 63 O1 1s -0.0453 -0.0372 -0.0002 0.0275 0.0065 -0.0111 0.0475 -0.0174 -0.0452 -0.0118 64 O1 1s 0.0397 0.0343 0.0195 -0.0400 -0.0313 0.0442 -0.1209 0.0640 0.1453 0.0543 65 O1 2px 0.0847 0.1177 0.0144 -0.0026 0.0474 -0.0458 0.0142 -0.0208 0.0708 -0.0497 66 O1 2px 0.0408 0.1337 0.0128 0.0092 0.0495 -0.0817 -0.0302 -0.0576 0.2016 -0.0170 67 O1 2px -1.5943 -1.5733 -0.1163 0.6278 -0.1361 0.2712 0.3232 -0.2236 -0.9212 0.7215 68 O1 2pz -0.0154 0.0190 0.0451 0.0760 0.0777 0.0376 -0.0205 0.0492 -0.0390 -0.0619 69 O1 2pz -0.0116 0.0202 0.0739 0.0946 0.1984 0.0642 -0.0120 0.0791 -0.0924 -0.0713 70 O1 2pz 0.2242 -0.3716 -0.3668 -0.5579 -0.6252 -0.7842 0.5023 -1.1539 0.1550 0.3706 71 O1 3d0 -0.0019 0.0015 -0.0003 0.0020 0.0021 -0.0028 0.0011 -0.0034 0.0006 0.0026 72 O1 3d1+ 0.0002 -0.0012 -0.0012 -0.0011 -0.0030 -0.0027 0.0037 -0.0059 -0.0022 -0.0057 73 O1 3d2+ 0.0016 0.0016 -0.0011 -0.0033 -0.0025 -0.0007 -0.0008 0.0040 -0.0082 -0.0057 74 O23 1s 0.0233 0.0397 0.0108 -0.0259 -0.0387 -0.0180 0.0325 0.0370 -0.0402 -0.0978 75 O23 1s 0.0285 -0.0338 0.0193 0.0665 0.1057 0.0405 -0.0501 -0.0931 0.0710 0.3825 76 O23 2px -0.0818 0.0420 -0.0164 -0.1017 -0.0910 -0.0576 -0.1197 0.1025 0.0195 -0.0320 77 O23 2px -0.1114 0.0499 -0.0115 -0.1483 -0.1234 -0.0965 -0.1613 0.1893 -0.0252 -0.1104 78 O23 2px -0.1121 -0.3143 -0.2636 1.4998 1.5492 0.4233 1.3232 -1.7793 -0.7242 0.7712 79 O23 2py 0.1153 0.0812 -0.0568 0.0357 -0.0578 -0.0809 -0.0439 0.0563 -0.0963 0.1088 80 O23 2py 0.0983 0.0928 -0.0622 0.0793 0.0302 -0.1135 0.0137 0.0815 -0.3041 0.1155 81 O23 2py -1.2766 -1.4194 0.4011 -0.0892 0.7931 0.9336 0.0220 -0.6553 1.2042 -0.5632 82 O23 2pz 0.0127 0.0055 0.1218 -0.0718 0.1530 0.0057 0.0089 0.0374 -0.0635 -0.0474 83 O23 2pz 0.0137 0.0226 0.1836 -0.0951 0.3246 0.0572 0.0073 0.0959 -0.1230 -0.0327 84 O23 2pz -0.1177 0.2168 -1.1043 1.2455 -1.1752 -0.2653 0.5064 -0.8708 0.2933 -0.9519 85 O23 3d2- -0.0032 -0.0043 -0.0028 0.0022 -0.0007 -0.0019 0.0009 0.0022 -0.0147 -0.0043 86 O23 3d1- 0.0015 -0.0032 0.0035 -0.0001 0.0067 -0.0007 -0.0075 0.0052 0.0014 0.0150 87 O23 3d0 0.0019 -0.0007 0.0020 -0.0013 -0.0013 0.0045 -0.0005 -0.0011 0.0039 -0.0008 88 O23 3d1+ -0.0027 0.0048 0.0009 -0.0028 0.0015 0.0064 0.0002 0.0032 0.0014 0.0110 89 O23 3d2+ -0.0030 -0.0015 0.0017 -0.0011 0.0009 -0.0015 -0.0016 -0.0010 0.0100 0.0030 90 N12 1s 0.0045 -0.0041 0.0041 0.0028 0.0154 0.0008 -0.0025 0.0657 -0.0311 0.0110 91 N12 2px -0.0520 -0.0117 -0.0154 -0.0630 0.0632 -0.2231 0.0391 -0.1542 0.0149 0.1104 92 N12 2px -0.2972 -0.2034 -0.0840 -0.1874 0.1027 -0.6197 -0.0099 -0.4598 0.1343 0.4325 93 N12 2py 0.0201 -0.0002 -0.0293 0.0578 -0.0891 0.1444 0.1118 -0.0656 0.0496 0.0419 94 N12 2py 0.1542 0.1008 -0.2216 0.2766 -0.1947 0.4163 0.3016 -0.2637 0.0761 0.2863 95 N12 2pz -0.0316 -0.0147 0.0473 -0.0175 0.0229 -0.0196 -0.2393 -0.1683 -0.0786 -0.1163 96 N12 2pz -0.0828 -0.0421 0.1570 -0.0630 0.1058 -0.0263 -0.6375 -0.4511 -0.1720 -0.4915 97 N3 1s -0.0003 0.0011 0.0017 -0.0024 0.0127 -0.0067 0.0034 0.0240 -0.0200 0.0138 98 N3 2px 0.0141 0.0141 0.0156 0.0215 -0.0026 0.0852 -0.0389 -0.0860 -0.0631 0.1184 99 N3 2px -0.0052 0.0250 0.0831 0.1068 0.0562 0.2252 -0.0070 -0.2839 -0.2349 0.3701 100 N3 2pz 0.0177 0.0323 0.0026 0.0100 -0.0446 0.0668 -0.0631 -0.0848 -0.0007 -0.0123 101 N3 2pz 0.0788 0.1074 0.0312 0.0259 -0.0462 0.1956 -0.1177 -0.2197 -0.0123 -0.0490 102 N45 1s -0.0004 -0.0126 -0.0027 -0.0003 -0.0731 -0.0151 -0.0114 0.0065 -0.0144 0.0249 103 N45 2px -0.1776 0.1669 -0.0276 0.2361 0.0733 -0.0533 -0.0242 0.0209 0.0427 -0.0724 104 N45 2px -0.6848 0.3772 -0.0776 0.6662 0.1867 -0.1268 -0.1691 0.0539 0.1584 -0.2561 105 N45 2py 0.1090 -0.1299 0.1122 0.0419 0.0734 -0.0057 0.0182 0.0082 0.0269 -0.1152 106 N45 2py 0.4407 -0.3217 0.2536 0.0392 0.0894 -0.0622 0.0111 -0.0847 0.0070 -0.3714 107 N45 2pz 0.0616 -0.0601 0.2440 0.1500 -0.1880 -0.1251 -0.0417 0.0280 0.0808 0.0650 108 N45 2pz 0.1003 -0.2207 0.6209 0.3923 -1.3038 -0.4906 -0.5658 0.4562 0.7458 0.4508 109 N6 1s -0.0026 0.0048 -0.0037 0.0098 -0.0248 -0.0156 0.0024 -0.0071 -0.0239 0.0254 110 N6 2px 0.0143 -0.0555 -0.0687 0.1550 -0.0190 -0.0623 -0.0494 0.0025 0.0039 0.0579 111 N6 2px 0.0422 -0.1444 -0.1919 0.5167 0.0593 -0.2776 -0.0279 -0.0596 -0.0677 0.3498 112 N6 2pz -0.1024 0.1005 0.1243 -0.0716 -0.0826 0.0282 0.0580 -0.0281 -0.0234 0.0647 113 N6 2pz -0.3170 0.2655 0.3366 -0.2955 -0.4576 0.0340 0.0597 -0.0009 0.0209 0.4314 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0506 0.0777 0.0891 0.1190 0.1249 0.1585 0.1628 0.1975 0.2084 0.2170 1 FE1 1s -0.0344 -0.0027 -0.0626 0.0021 0.0835 -0.0095 0.0352 -0.0058 0.0103 -0.0094 2 FE1 1s -0.0673 -0.0055 -0.1201 0.0134 0.1627 -0.0024 0.0459 0.0040 0.0154 -0.0158 3 FE1 1s -0.1120 -0.0111 -0.2243 -0.0362 0.2841 -0.1063 0.2268 -0.0846 0.0552 -0.0434 4 FE1 1s 0.8611 0.5712 1.8004 1.2391 -0.4685 1.7591 -2.8870 0.2562 -0.2988 0.1554 5 FE1 1s -0.9104 4.0221 5.7197 5.1892 6.6114 -2.4627 6.1612 3.7446 3.0156 -2.1894 6 FE1 1s -0.0340 0.4632 0.5776 0.5172 0.4033 -0.1701 0.5068 0.3200 0.0534 -0.0917 7 FE1 2px 0.0023 0.0046 -0.0026 0.0028 0.0011 -0.0142 -0.0080 -0.0025 -0.0061 -0.0006 8 FE1 2px 0.0165 0.0331 -0.0187 0.0201 0.0080 -0.1033 -0.0583 -0.0181 -0.0441 -0.0046 9 FE1 2px 0.0140 0.0334 -0.0280 0.0276 -0.0018 -0.0796 -0.0451 -0.0111 -0.0478 -0.0207 10 FE1 2px -0.2229 -0.8302 0.6005 -0.3922 0.1616 1.0551 0.6292 0.0759 0.7717 0.3496 11 FE1 2px -0.3300 0.2740 0.7116 -0.6384 0.4131 -0.7694 -0.5055 0.1769 -0.0219 -0.5067 12 FE1 2pz -0.0005 -0.0002 -0.0026 -0.0021 0.0003 -0.0063 0.0130 0.0003 -0.0008 0.0002 13 FE1 2pz -0.0034 -0.0015 -0.0190 -0.0154 0.0021 -0.0457 0.0949 0.0022 -0.0056 0.0017 14 FE1 2pz -0.0189 0.0147 0.0036 0.0119 0.0301 -0.0454 0.0953 0.0402 -0.0131 -0.0002 15 FE1 2pz 0.2051 -0.6098 -0.1757 -0.9000 -1.7632 0.2850 -1.1737 -0.7588 0.3500 0.1418 16 FE1 2pz 0.3811 -1.3409 -1.7515 -1.5256 -1.4840 0.5664 -1.5512 -1.2207 -0.5673 0.4548 17 FE1 3d0 -0.0109 0.0173 0.0225 0.0265 0.0454 0.0309 -0.0387 -0.0913 0.0258 -0.0141 18 FE1 3d0 0.0179 0.0462 0.0721 0.0503 0.0486 0.0259 -0.0283 -0.1259 0.0290 -0.0157 19 FE1 3d0 -0.4824 -0.1458 -0.9476 -0.0058 0.3515 -0.1424 0.5488 3.2304 -1.2919 0.3152 20 FE1 3d1+ 0.0191 -0.0006 -0.0007 -0.0052 0.0044 -0.0523 -0.0191 -0.0045 0.0000 -0.0345 21 FE1 3d1+ 0.0208 0.0078 0.0020 -0.0285 0.0063 0.0223 0.0249 -0.0021 0.0464 -0.0293 22 FE1 3d1+ -0.3033 -0.0745 -0.0073 0.0947 -0.0965 0.1652 -0.0591 -0.0003 -0.2600 -0.2767 23 FE1 3d2+ 0.0097 0.0157 -0.0009 0.0016 -0.0019 0.0225 0.0214 0.0045 0.0492 -0.0054 24 FE1 3d2+ 0.0283 0.0108 -0.0033 0.0213 0.0015 -0.0212 0.0110 0.0015 0.0474 0.0419 25 FE1 3d2+ -0.5554 -0.1540 0.0960 -0.1666 -0.0315 -0.1233 -0.3625 0.1151 -0.7125 -0.0471 26 FE1 4f0 -0.0014 0.0010 -0.0002 0.0011 0.0016 0.0011 0.0000 0.0018 -0.0005 -0.0001 27 FE1 4f1+ -0.0018 0.0005 0.0001 0.0003 -0.0012 -0.0001 -0.0003 -0.0004 -0.0001 -0.0026 28 FE1 4f2+ 0.0011 -0.0005 0.0001 -0.0003 0.0002 0.0008 0.0006 0.0004 0.0014 0.0016 29 FE1 4f3+ -0.0001 -0.0003 -0.0006 0.0006 0.0013 0.0010 -0.0020 -0.0010 0.0005 -0.0002 30 FE2 1s -0.0397 0.0241 0.0260 0.0282 0.0049 0.0099 -0.0109 -0.0168 -0.0137 0.0033 31 FE2 1s -0.0828 0.0481 0.0541 0.0645 0.0193 0.0291 -0.0404 -0.0422 -0.0213 0.0066 32 FE2 1s -0.1251 0.0863 0.0840 0.0652 -0.0262 -0.0088 0.0481 -0.0232 -0.0796 0.0129 33 FE2 1s 0.9509 -0.4674 -0.4765 0.1068 1.0948 1.0828 -2.1528 -1.1304 1.2311 -0.2648 34 FE2 1s -0.5462 -4.0145 -6.6601 -5.5612 -6.1127 1.4508 -4.3530 -3.1453 -3.2627 2.2026 35 FE2 1s 0.3052 -0.4741 -0.4114 -0.6040 -0.7050 0.0716 -0.3362 -0.5173 -0.1220 0.1155 36 FE2 2px 0.0021 -0.0096 -0.0013 0.0156 -0.0025 -0.0009 0.0010 -0.0024 -0.0040 -0.0017 37 FE2 2px 0.0156 -0.0705 -0.0095 0.1151 -0.0187 -0.0065 0.0076 -0.0178 -0.0297 -0.0125 38 FE2 2px -0.0063 -0.0536 -0.0075 0.0697 -0.0207 -0.0105 -0.0016 -0.0090 -0.0190 -0.0376 39 FE2 2px 0.1650 1.2447 -0.1036 -1.2908 0.2772 0.1439 -0.0714 0.1472 0.3094 0.7054 40 FE2 2px 1.0260 0.1072 -0.4034 0.5396 -0.1256 0.8192 0.4933 -0.0517 -0.1276 -0.1721 41 FE2 2pz 0.0007 -0.0008 -0.0020 0.0038 0.0094 0.0058 -0.0097 0.0033 0.0045 -0.0030 42 FE2 2pz 0.0050 -0.0060 -0.0146 0.0282 0.0693 0.0428 -0.0716 0.0244 0.0335 -0.0219 43 FE2 2pz 0.0006 0.0318 0.0346 0.0562 0.0680 0.0251 -0.0233 0.0209 0.0040 -0.0125 44 FE2 2pz -0.0199 -0.4770 -0.3668 -0.8692 -1.2859 -0.0129 -0.4871 -1.6168 0.2539 0.2346 45 FE2 2pz 0.2536 -1.3350 -1.7797 -1.7669 -1.9994 0.3728 -1.2540 -1.0336 -0.6929 0.5314 46 FE2 3d0 -0.0094 0.0223 0.0057 0.0207 0.0465 0.0166 -0.0075 -0.0447 -0.0184 0.0013 47 FE2 3d0 0.0262 0.0260 0.0210 0.0189 0.0110 0.0310 -0.0338 -0.0532 -0.0100 -0.0016 48 FE2 3d0 -0.1315 -1.0406 -0.4468 -0.9409 -1.2480 -0.4758 -0.1756 0.2769 1.2922 -0.1615 49 FE2 3d1+ -0.0171 0.0123 0.0163 -0.0409 0.0197 0.0019 -0.0114 -0.0049 -0.0436 0.0363 50 FE2 3d1+ 0.0034 -0.0320 -0.0163 0.0373 -0.0085 -0.0006 -0.0082 -0.0078 -0.0575 0.0167 51 FE2 3d1+ 0.3764 0.1885 0.0963 0.2021 0.0656 -0.2658 0.1206 0.1651 1.4430 0.2555 52 FE2 3d2+ 0.0029 0.0194 0.0137 -0.0135 0.0055 -0.0298 -0.0040 0.0064 0.0866 -0.0246 53 FE2 3d2+ 0.0224 0.0099 -0.0039 0.0317 -0.0077 -0.0401 -0.0070 0.0073 0.0723 0.0306 54 FE2 3d2+ -0.1830 -0.3322 -0.2380 -0.0730 -0.0351 0.9439 0.2201 -0.1797 -2.0654 0.4769 55 FE2 4f0 0.0009 0.0005 0.0009 0.0010 -0.0003 -0.0002 0.0011 0.0009 -0.0010 0.0004 56 FE2 4f1+ -0.0002 0.0002 -0.0008 0.0013 -0.0011 0.0000 0.0001 -0.0003 -0.0001 -0.0038 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0012 -0.0009 -0.0001 -0.0004 -0.0002 -0.0013 -0.0025 58 FE2 4f3+ 0.0000 0.0010 0.0007 0.0018 0.0017 0.0012 -0.0021 -0.0004 0.0010 -0.0005 59 H1 1s -0.0008 -0.0002 0.0001 -0.0333 -0.0863 -0.0181 0.0523 0.0364 -0.0048 -0.1592 60 H1 1s 0.1254 -0.0040 0.0698 -0.3695 -0.8191 -0.0998 0.6964 0.1990 -0.3113 -2.1958 61 H23 1s 0.0835 -0.0273 0.0281 -0.0441 -0.0983 -0.0697 0.0751 0.0642 -0.0286 0.1799 62 H23 1s 0.5583 -0.1304 0.3246 -0.3303 -0.8081 -0.8968 0.9556 0.2554 -0.1167 2.2658 63 O1 1s 0.0134 0.0012 0.0239 -0.0544 -0.0710 0.0052 0.0643 -0.0108 0.0135 -0.0226 64 O1 1s -0.0113 -0.0631 -0.1491 0.5341 0.3664 -0.1127 -0.6250 -0.0409 0.0051 0.1985 65 O1 2px 0.0670 0.0082 0.0411 -0.0366 0.0094 -0.0091 0.0012 -0.0133 0.0586 0.2258 66 O1 2px 0.0979 -0.0146 0.0387 -0.1074 0.0973 -0.0085 0.0052 0.0548 0.2261 0.7228 67 O1 2px -0.4633 -0.2056 -0.3957 0.6027 0.6240 0.1103 -1.1113 0.1089 0.7700 1.8266 68 O1 2pz -0.0414 -0.0166 0.0317 -0.0687 0.0956 -0.0804 0.0113 0.0356 -0.0175 -0.0016 69 O1 2pz -0.0781 -0.0175 0.1687 -0.1195 0.2108 -0.1851 0.0242 0.0919 -0.0473 0.0158 70 O1 2pz 0.7811 1.0171 -2.9708 -0.4183 -1.0043 1.2302 -0.3934 -0.1574 -1.7579 0.8260 71 O1 3d0 -0.0006 -0.0006 0.0008 -0.0016 0.0069 0.0126 -0.0098 -0.0018 -0.0072 0.0068 72 O1 3d1+ 0.0020 0.0070 -0.0144 -0.0047 0.0036 -0.0032 0.0001 -0.0015 0.0001 -0.0011 73 O1 3d2+ 0.0036 -0.0013 0.0005 -0.0027 -0.0081 -0.0003 -0.0018 0.0074 -0.0043 -0.0152 74 O23 1s 0.0916 -0.0055 0.0583 -0.0175 -0.1054 -0.0871 0.0683 -0.0548 -0.0508 0.0427 75 O23 1s -0.3533 0.0591 -0.1466 -0.0357 0.6809 0.8748 -0.6794 0.2262 0.2996 -0.3377 76 O23 2px 0.0805 0.0010 0.0217 -0.0055 0.1066 0.0160 -0.0441 0.0008 -0.1879 0.0708 77 O23 2px 0.2292 0.0253 0.1293 -0.0790 0.2010 0.1034 -0.0627 -0.0533 -0.4678 0.2137 78 O23 2px -1.6906 -0.6650 -0.4744 0.6336 -1.3466 -0.7493 0.6734 -0.5268 -1.4682 1.5704 79 O23 2py -0.0448 0.0224 -0.0234 0.0187 0.0654 0.0014 0.0184 0.0563 0.1753 0.1898 80 O23 2py 0.0456 0.1215 0.0987 0.0542 0.1020 -0.0377 0.0852 -0.0066 0.5170 0.6374 81 O23 2py 0.9339 0.4630 0.6527 -0.6775 -0.6505 -1.2596 1.6462 -0.4313 0.9038 1.3125 82 O23 2pz 0.0678 0.0155 -0.1223 0.0796 0.0634 0.0375 0.1351 0.0799 0.0109 -0.0224 83 O23 2pz 0.1666 0.1274 -0.1327 0.2277 0.0845 0.0974 0.2863 0.2071 0.0011 -0.0576 84 O23 2pz -1.5457 -2.5257 -1.5244 -1.8625 -0.3561 -0.1213 -1.7279 -0.0422 -1.3223 0.6349 85 O23 3d2- 0.0089 -0.0031 0.0026 -0.0112 -0.0095 0.0033 0.0017 0.0167 0.0145 0.0145 86 O23 3d1- 0.0029 0.0140 0.0099 0.0004 -0.0112 -0.0050 -0.0099 0.0033 -0.0002 -0.0022 87 O23 3d0 0.0000 0.0012 -0.0002 0.0107 0.0095 0.0053 -0.0211 -0.0052 0.0137 -0.0105 88 O23 3d1+ 0.0037 0.0013 0.0039 0.0078 -0.0084 0.0106 0.0029 0.0020 -0.0057 0.0019 89 O23 3d2+ -0.0005 0.0069 0.0034 -0.0095 0.0100 0.0085 0.0064 -0.0039 0.0163 -0.0102 90 N12 1s -0.0028 -0.0092 -0.0570 -0.0190 0.0325 -0.0549 -0.0058 -0.0246 -0.0196 0.0044 91 N12 2px 0.1156 -0.1920 0.1071 0.0486 0.0023 -0.0825 -0.0403 0.0280 0.0195 -0.0440 92 N12 2px 0.4638 -0.8797 0.4012 0.1563 -0.0815 -0.2102 -0.1955 0.4721 0.3279 -0.1764 93 N12 2py 0.0918 0.0610 0.0660 -0.0157 -0.0625 0.0574 -0.0540 0.0878 -0.0527 0.0441 94 N12 2py 0.1202 0.0588 0.1466 -0.2349 -0.5031 0.8230 -0.3891 1.0862 -0.4038 0.1537 95 N12 2pz -0.0924 0.0556 0.0119 0.0329 -0.1322 0.0429 -0.0232 -0.1645 0.0055 0.0767 96 N12 2pz -0.1919 0.1718 0.2473 0.0153 -0.8402 0.7277 -0.3112 -1.6720 0.5637 0.2401 97 N3 1s -0.0080 -0.0172 -0.0287 -0.0050 0.0055 0.0448 0.0384 -0.0078 0.0113 0.0016 98 N3 2px 0.1259 -0.0826 -0.0427 -0.0350 0.0747 -0.0375 0.0275 -0.0563 0.0115 -0.0113 99 N3 2px 0.3865 -0.3773 -0.0148 -0.1823 0.4823 0.1007 0.4963 -0.6504 0.3152 -0.1714 100 N3 2pz 0.0829 -0.0054 0.0712 -0.0447 -0.0020 -0.0220 -0.0505 -0.0915 -0.0015 -0.0605 101 N3 2pz 0.2948 0.0006 0.2892 -0.1340 -0.1237 -0.3546 -0.5891 -0.7072 -0.0467 -0.1656 102 N45 1s 0.0048 0.0065 0.0312 0.0654 -0.0004 0.0057 0.0402 -0.0161 -0.0093 0.0128 103 N45 2px 0.1195 0.0532 -0.1340 0.0218 -0.0539 -0.0327 -0.0371 0.0326 0.1069 -0.0551 104 N45 2px 0.5226 0.4084 -0.5645 0.1868 -0.2149 -0.4123 -0.2603 0.3711 1.3263 -0.4325 105 N45 2py 0.0404 -0.1042 -0.0345 -0.1302 0.0135 0.0352 -0.0423 0.0367 0.0147 0.0226 106 N45 2py -0.0886 -0.4521 -0.1039 -0.8888 0.2483 0.3728 -0.3382 0.4240 -0.4270 0.0752 107 N45 2pz 0.0230 -0.0058 -0.0494 -0.0076 -0.0334 0.0386 -0.0305 0.0359 -0.0336 -0.0366 108 N45 2pz 0.0847 -0.6948 -0.6688 -0.2488 -0.7914 0.1531 -0.1495 0.0912 -0.1184 -0.0713 109 N6 1s -0.0260 0.0356 0.0294 -0.0303 0.0095 -0.0200 -0.0018 -0.0037 0.0026 -0.0100 110 N6 2px 0.0083 0.0693 0.0386 0.0087 0.0197 0.0044 0.0236 -0.0112 -0.0437 0.0250 111 N6 2px -0.0275 0.5283 0.2056 -0.3388 0.0992 0.0566 0.1201 -0.2558 -0.4492 0.0516 112 N6 2pz -0.1133 -0.0396 -0.0101 -0.0150 -0.0310 -0.0347 -0.0331 0.0279 0.0401 0.0614 113 N6 2pz -0.5284 -0.1724 -0.0974 -0.5730 -0.3122 -0.3636 -0.2495 0.1474 0.6702 0.1376 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2652 0.2835 0.3210 0.3476 0.3721 0.3918 0.6510 0.7213 0.7912 0.8070 1 FE1 1s -0.0040 0.0028 0.0164 -0.0172 0.0939 0.0246 0.0304 -0.0046 0.0047 -0.0054 2 FE1 1s -0.0015 0.0010 0.0336 -0.0302 0.1708 0.0439 0.0908 -0.0134 -0.0077 -0.0022 3 FE1 1s -0.0412 0.0297 0.0560 -0.0797 0.4117 0.1114 -0.0069 -0.0011 0.0981 -0.0562 4 FE1 1s 0.5640 -0.3446 -0.1090 0.5029 -2.6910 -1.4846 0.3648 -0.0073 -0.9684 -0.5777 5 FE1 1s -2.8892 2.9795 1.2976 1.9622 -2.2862 12.9515 1.7833 -0.3649 3.1631 3.3029 6 FE1 1s -0.1062 0.1839 -0.2705 0.1921 -0.2387 0.7974 -0.0791 -0.0394 0.0452 0.0130 7 FE1 2px 0.0010 -0.0020 0.0001 -0.0176 -0.0033 0.0044 0.0023 0.0039 -0.0150 0.0038 8 FE1 2px 0.0069 -0.0149 0.0009 -0.1285 -0.0244 0.0321 0.0171 0.0292 -0.1120 0.0287 9 FE1 2px 0.0314 -0.0080 0.0027 -0.1353 -0.0300 0.0246 -0.0086 -0.0172 0.0673 -0.0211 10 FE1 2px -0.8967 -0.6304 -0.0900 2.2077 0.5104 -0.4152 0.0928 0.3597 -0.2496 0.0884 11 FE1 2px 0.0265 0.5187 -0.0651 1.0372 0.1905 -0.5626 -0.1286 -0.3363 0.4428 -0.1059 12 FE1 2pz -0.0022 0.0010 -0.0021 0.0035 -0.0160 0.0073 0.0129 -0.0019 -0.0090 -0.0061 13 FE1 2pz -0.0159 0.0075 -0.0152 0.0256 -0.1173 0.0540 0.0956 -0.0139 -0.0673 -0.0457 14 FE1 2pz -0.0141 0.0077 -0.0342 0.0413 -0.1729 0.0129 -0.0639 0.0109 0.0220 0.0841 15 FE1 2pz 0.0678 -0.0616 1.3826 -0.8090 3.3199 -0.0818 0.4678 -0.0905 0.5146 -0.0702 16 FE1 2pz 0.5545 -0.6870 0.0203 -0.5591 0.6031 -3.0848 -0.4832 0.1532 -0.4731 -0.7198 17 FE1 3d0 -0.0091 0.0211 -0.0612 0.0278 -0.0504 0.0698 -0.1423 0.0228 0.0368 0.3242 18 FE1 3d0 -0.0020 0.0203 -0.0857 -0.0003 0.0283 0.0255 0.1914 -0.0312 -0.0471 -0.4820 19 FE1 3d0 0.5171 -0.8291 -0.6848 -0.0672 -1.4161 -2.7777 -1.2089 0.2798 -1.1263 0.0475 20 FE1 3d1+ 0.0801 0.0169 0.0055 0.0124 -0.0034 0.0050 -0.0113 -0.0291 0.1530 -0.0778 21 FE1 3d1+ 0.0862 0.0033 0.0010 0.0548 0.0182 -0.0209 0.0578 0.0974 -0.4840 0.1838 22 FE1 3d1+ -1.7304 0.6786 -0.0944 -2.3224 -0.4176 -0.0931 -0.1564 -0.5055 0.7818 -0.2272 23 FE1 3d2+ 0.0741 -0.0667 -0.0035 -0.0041 -0.0096 0.0013 0.0040 0.0521 -0.0304 -0.0105 24 FE1 3d2+ 0.1086 -0.0753 0.0053 -0.0018 -0.0040 0.0380 -0.0307 -0.1082 0.1945 -0.0059 25 FE1 3d2+ -2.3475 1.8319 -0.0355 0.5021 0.2588 -0.5839 0.0243 -0.2960 -0.1825 -0.0608 26 FE1 4f0 0.0004 -0.0005 -0.0030 -0.0007 0.0017 -0.0013 -0.0036 0.0006 0.0001 0.0044 27 FE1 4f1+ -0.0004 0.0001 -0.0003 -0.0032 -0.0008 -0.0006 -0.0004 0.0005 0.0017 -0.0013 28 FE1 4f2+ -0.0002 0.0015 0.0001 0.0036 0.0011 -0.0006 0.0003 0.0006 -0.0009 0.0000 29 FE1 4f3+ 0.0011 -0.0005 0.0004 -0.0005 0.0031 -0.0005 0.0004 -0.0001 -0.0001 -0.0011 30 FE2 1s 0.0066 0.0031 -0.0997 0.0003 -0.0056 -0.0192 0.0111 0.0003 -0.0062 0.0007 31 FE2 1s 0.0124 0.0090 -0.2062 -0.0014 -0.0108 -0.0518 0.0742 -0.0030 0.0090 0.0402 32 FE2 1s 0.0282 -0.0013 -0.3581 0.0099 -0.0259 -0.0210 -0.1842 0.0177 -0.1257 -0.1651 33 FE2 1s -0.1570 0.2387 2.6826 0.1019 -0.0048 0.7844 1.8145 -0.2597 0.9816 0.4514 34 FE2 1s 2.6196 -2.9684 -1.1743 -2.0426 2.1874 -12.8568 -2.1654 0.4413 -3.2247 -3.2761 35 FE2 1s 0.1267 -0.1769 0.0530 -0.2083 0.4645 -0.7890 -0.1311 0.0514 -0.0254 -0.0204 36 FE2 2px -0.0089 -0.0114 -0.0005 0.0129 0.0035 -0.0016 -0.0012 -0.0185 -0.0050 0.0011 37 FE2 2px -0.0658 -0.0850 -0.0039 0.0960 0.0259 -0.0122 -0.0089 -0.1398 -0.0378 0.0084 38 FE2 2px -0.0513 -0.0476 0.0006 0.0738 0.0158 -0.0089 0.0079 0.0898 0.0237 -0.0064 39 FE2 2px 0.7837 0.3407 0.0102 -2.0008 -0.4774 0.4254 -0.0883 -0.4141 0.2014 -0.0417 40 FE2 2px 0.6915 0.8220 0.0454 -0.7019 -0.1577 -0.0319 0.0743 0.6818 -0.0642 0.0681 41 FE2 2pz -0.0005 0.0023 -0.0111 0.0027 -0.0007 0.0152 -0.0233 0.0020 -0.0076 -0.0025 42 FE2 2pz -0.0034 0.0173 -0.0823 0.0198 -0.0051 0.1131 -0.1758 0.0154 -0.0576 -0.0189 43 FE2 2pz 0.0060 0.0118 -0.1501 0.0141 -0.0342 0.0222 0.0805 -0.0087 0.0134 -0.0291 44 FE2 2pz -0.0800 -0.1030 3.1007 -0.4896 1.4556 -0.7032 0.5030 -0.0797 0.4519 -0.0449 45 FE2 2pz 0.6295 -0.7147 -0.1872 -0.5560 0.8829 -3.0833 -0.0252 0.0680 -0.2804 -0.1516 46 FE2 3d0 0.0185 -0.0173 0.0660 -0.0245 0.0993 -0.1129 -0.1223 0.0288 0.0767 0.3739 47 FE2 3d0 0.0143 -0.0034 -0.0739 0.0015 0.0111 0.0590 0.2298 -0.0560 -0.1668 -0.8088 48 FE2 3d0 -0.8466 0.6968 1.9941 0.0548 0.2380 2.9902 0.4711 -0.1028 1.3349 1.8914 49 FE2 3d1+ 0.0199 -0.0438 0.0037 -0.0139 -0.0010 0.0351 -0.0162 -0.1671 -0.0798 0.1155 50 FE2 3d1+ -0.0179 -0.0420 0.0054 0.0439 0.0055 0.0243 0.0543 0.5835 0.2350 -0.2559 51 FE2 3d1+ -0.5193 1.5759 -0.1800 -1.8460 -0.3185 -0.7226 -0.1590 -1.0032 -0.0922 0.2064 52 FE2 3d2+ -0.0403 -0.0168 -0.0172 -0.0102 -0.0035 -0.0677 -0.0068 -0.0505 0.0774 -0.1551 53 FE2 3d2+ -0.0486 -0.0023 0.0011 0.0057 0.0057 0.0560 0.0253 0.2553 -0.1221 0.3272 54 FE2 3d2+ 1.7641 0.4122 0.2986 -0.0511 -0.0779 0.9078 0.0395 -0.1074 -0.1332 -0.2969 55 FE2 4f0 0.0004 -0.0001 0.0001 0.0004 -0.0043 -0.0024 0.0010 -0.0003 -0.0025 -0.0046 56 FE2 4f1+ 0.0001 -0.0018 0.0001 0.0025 0.0003 -0.0010 0.0001 0.0020 0.0011 -0.0007 57 FE2 4f2+ -0.0022 -0.0028 -0.0001 0.0020 0.0004 0.0000 0.0001 0.0014 -0.0002 0.0004 58 FE2 4f3+ -0.0002 0.0004 -0.0029 0.0001 -0.0002 0.0009 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0396 0.0225 -0.0308 -0.0117 0.0028 -0.0151 0.0874 0.0649 0.1152 -0.1415 60 H1 1s 0.5731 0.7729 -0.9648 -0.0427 0.9602 0.0199 -0.3522 -0.0331 -0.0987 0.2726 61 H23 1s -0.0463 -0.0305 -0.0605 -0.0097 0.0294 0.0707 0.1763 -0.1063 -0.1612 -0.1052 62 H23 1s -0.5043 -0.7160 -2.1196 -0.4956 1.9694 0.6561 -0.7125 0.1629 0.1829 0.1678 63 O1 1s 0.0326 0.0626 0.0177 0.0355 -0.0255 -0.0274 -0.0171 0.0142 0.0099 0.0054 64 O1 1s -0.3928 -0.9688 0.0384 -0.3476 -0.0666 0.1732 -0.0241 0.1391 0.1805 -0.1585 65 O1 2px -0.0355 -0.0636 0.1544 0.0196 -0.1790 -0.0438 0.0805 0.0362 0.0438 -0.0606 66 O1 2px -0.0835 -0.0901 0.4692 0.1340 -0.4749 -0.0736 0.0199 0.0698 0.0821 0.0690 67 O1 2px -0.8659 -2.0319 0.9529 -0.3434 -1.0571 0.2855 0.2679 -0.0028 0.0224 0.0948 68 O1 2pz 0.0835 0.0279 0.1134 -0.1684 0.0608 0.0251 0.0105 0.0519 -0.0268 0.0266 69 O1 2pz 0.2257 0.0799 0.2452 -0.5305 0.1171 -0.0059 0.0599 0.0339 0.0702 0.0193 70 O1 2pz 2.5117 -1.3178 -0.8509 -0.6954 -0.3712 -2.4320 -0.7364 0.6464 -1.5123 -1.1198 71 O1 3d0 -0.0034 0.0076 0.0015 0.0026 0.0061 0.0044 -0.0243 0.0012 0.0013 0.0500 72 O1 3d1+ -0.0003 0.0021 0.0110 -0.0105 0.0134 -0.0035 0.0098 0.0221 -0.0022 0.0067 73 O1 3d2+ -0.0019 -0.0061 0.0042 -0.0044 -0.0100 0.0001 0.0241 0.0142 0.0250 -0.0456 74 O23 1s -0.0385 -0.0687 0.0201 -0.0177 -0.0643 -0.0252 -0.0356 -0.0048 -0.0129 0.0234 75 O23 1s 0.4477 0.9963 0.1976 0.3441 0.0743 -0.1715 -0.0217 -0.1325 -0.2406 -0.1755 76 O23 2px -0.1024 -0.0335 -0.1627 -0.0588 0.1788 0.0872 -0.0712 -0.0841 -0.1607 0.1323 77 O23 2px -0.2188 0.0388 -0.4840 -0.1125 0.5096 0.1783 -0.0242 0.1432 0.2614 -0.2159 78 O23 2px -1.1885 -0.8172 -0.8950 -0.5173 0.9715 1.1169 -0.2258 -0.3151 -0.3738 -0.2690 79 O23 2py 0.0482 -0.0255 -0.2902 -0.0424 0.3035 0.0652 -0.1539 0.1228 0.1720 -0.0508 80 O23 2py 0.1466 -0.0568 -0.8823 -0.0813 0.8877 0.1691 -0.0438 -0.0078 -0.0767 -0.0961 81 O23 2py -0.2763 -1.7859 -1.9991 -0.6378 1.6154 0.3298 -0.4737 0.2392 0.2522 -0.1116 82 O23 2pz -0.0868 -0.0540 0.2214 0.1087 0.2255 -0.0223 0.0124 -0.0510 0.0385 -0.0039 83 O23 2pz -0.2359 -0.1578 0.4917 0.3608 0.5521 -0.1780 0.1141 -0.0337 0.1571 0.0511 84 O23 2pz -0.1820 -1.0896 -2.3595 -0.2149 -0.1294 -7.7415 -1.7288 -0.2486 -2.3576 -2.2995 85 O23 3d2- 0.0079 0.0121 0.0064 0.0099 -0.0118 -0.0052 0.0406 -0.0123 -0.0184 -0.0601 86 O23 3d1- -0.0094 0.0109 -0.0176 -0.0072 -0.0279 0.0099 -0.0070 0.0361 -0.0321 -0.0044 87 O23 3d0 0.0067 -0.0065 -0.0012 -0.0027 0.0081 -0.0087 -0.0483 0.0111 0.0193 0.0622 88 O23 3d1+ 0.0131 -0.0078 -0.0071 0.0150 -0.0130 0.0183 -0.0091 -0.0149 -0.0048 0.0108 89 O23 3d2+ 0.0123 0.0130 -0.0063 0.0064 0.0079 -0.0160 -0.0244 0.0285 0.0504 -0.0108 90 N12 1s 0.0098 0.0224 -0.0045 0.0490 -0.0090 -0.0148 0.0553 0.0146 -0.1061 0.0072 91 N12 2px 0.0864 -0.0540 -0.0200 0.0603 -0.0571 -0.0704 -0.2159 0.0219 0.1568 0.0429 92 N12 2px 1.2589 -1.0788 0.0940 -0.0755 0.1496 -0.2554 0.1895 0.2810 -0.7819 0.0801 93 N12 2py -0.0480 0.0490 -0.0394 0.0451 -0.1216 -0.1376 -0.4423 -0.0683 0.6022 -0.0275 94 N12 2py -1.0772 0.2457 0.0923 -0.3100 0.3368 -0.9813 0.1952 0.0740 -0.8653 -0.0603 95 N12 2pz 0.0720 0.0302 -0.0265 0.0875 -0.0649 -0.0334 -0.2277 -0.0807 0.3776 -0.0611 96 N12 2pz 0.4180 -0.1850 0.0067 0.3929 0.4981 0.6912 0.7839 0.0971 -0.6286 -0.0762 97 N3 1s -0.0055 -0.0270 -0.0044 -0.0430 -0.0232 0.0059 0.0066 -0.0255 0.0607 -0.0212 98 N3 2px -0.0288 0.0344 0.0209 0.0139 0.0612 0.0648 0.1278 -0.0907 0.1551 -0.0872 99 N3 2px -0.6841 0.1851 -0.1024 0.0567 -0.0824 0.3852 0.1167 0.1352 -0.2494 0.1894 100 N3 2pz -0.0586 -0.0248 -0.0387 -0.0711 -0.0642 -0.0813 -0.0959 0.1741 -0.3238 0.1119 101 N3 2pz -0.3678 0.5124 -0.0027 -0.3021 0.2122 0.2177 0.3092 -0.4008 0.6313 -0.3036 102 N45 1s 0.0129 0.0431 0.0197 -0.0301 -0.0052 -0.0204 0.0720 -0.0927 0.0197 0.0423 103 N45 2px -0.0382 0.0243 0.0976 -0.0445 0.0025 0.1276 -0.3137 0.0398 -0.1182 -0.0912 104 N45 2px -0.8223 -0.0339 -0.2267 -0.1651 -0.1921 0.1964 0.3133 -0.7311 0.2372 0.5344 105 N45 2py 0.0178 0.0486 0.1873 0.0204 0.0310 0.2591 -0.5089 0.5249 -0.1094 -0.2683 106 N45 2py 0.4890 -0.0812 -0.0621 0.2647 -0.2850 1.4192 0.6593 -0.5882 0.4777 0.6787 107 N45 2pz 0.0006 -0.0801 -0.1087 0.0083 -0.0210 -0.0208 0.2785 -0.3422 0.1160 0.1961 108 N45 2pz 0.0261 0.0017 0.6191 0.3288 0.0339 0.9807 -0.6200 0.7007 -0.0556 -0.0493 109 N6 1s -0.0171 -0.0392 0.0089 0.0269 0.0044 0.0019 0.0472 0.0808 0.0364 0.0169 110 N6 2px 0.0496 0.0212 -0.0978 -0.0249 -0.0246 -0.0772 0.3628 0.3982 0.2312 0.1123 111 N6 2px 0.3553 -0.4626 0.1235 -0.0631 0.1307 -0.3704 -0.4610 -0.7310 -0.4323 -0.4309 112 N6 2pz -0.0067 0.0893 -0.0544 -0.0331 -0.0141 -0.0310 0.1733 0.3015 0.0980 0.1029 113 N6 2pz -0.3933 0.2609 0.2206 -0.3566 -0.0713 0.2092 -0.4277 -0.6409 -0.1396 0.0255 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8441 0.9031 1.0018 1.1245 1.1534 1.1813 1.2102 1.2214 1.2449 1.2706 1 FE1 1s 0.0004 0.0020 -0.0018 -0.0023 0.0130 -0.0042 0.0036 -0.0383 0.0063 0.0046 2 FE1 1s -0.0583 -0.0206 -0.0109 -0.0066 0.0323 -0.0080 0.0111 -0.0947 0.0138 0.0153 3 FE1 1s 0.2637 0.1199 0.0250 -0.0029 0.0428 -0.0168 -0.0014 -0.1017 0.0251 -0.0065 4 FE1 1s -1.4451 -1.0286 -0.1605 0.1180 -0.9541 -0.0539 -0.0290 0.9884 -0.1177 0.0649 5 FE1 1s 3.3749 3.4751 0.4321 0.0986 -0.7387 0.0904 -0.4863 1.4807 -0.0921 -0.2907 6 FE1 1s -0.1167 -0.0361 0.0080 -0.0510 0.1416 -0.1397 0.0637 -0.2009 -0.0168 -0.0253 7 FE1 2px 0.0009 0.0114 0.0016 0.0022 0.0017 -0.0012 0.0052 0.0005 0.0011 0.0039 8 FE1 2px 0.0068 0.0859 0.0122 0.0165 0.0131 -0.0092 0.0395 0.0041 0.0089 0.0294 9 FE1 2px -0.0158 -0.0388 -0.0019 -0.0096 -0.0038 -0.0071 -0.0262 0.0018 -0.0026 -0.0244 10 FE1 2px 0.1410 -0.1359 -0.2249 0.2274 -0.0689 0.2310 -0.1240 -0.1318 0.1247 -0.1076 11 FE1 2px 0.0106 -0.4220 0.1304 -0.1090 0.0593 -0.1966 0.1516 0.1808 -0.2391 0.1855 12 FE1 2pz -0.0156 -0.0096 -0.0021 0.0000 -0.0005 0.0042 0.0006 0.0036 -0.0022 0.0015 13 FE1 2pz -0.1167 -0.0724 -0.0159 0.0003 -0.0036 0.0317 0.0045 0.0267 -0.0164 0.0113 14 FE1 2pz -0.0066 0.0243 0.0061 0.0021 -0.0128 -0.0079 -0.0083 0.0475 -0.0001 -0.0127 15 FE1 2pz 0.7914 0.4098 0.0779 -0.1079 0.7120 -0.1996 0.1285 -1.3671 0.2203 0.0321 16 FE1 2pz 0.1473 -0.2723 -0.0352 0.0481 0.0460 0.1827 0.0193 -0.1996 -0.0333 0.0566 17 FE1 3d0 -0.2254 0.0179 0.0018 0.0096 -0.0107 -0.0882 0.0371 -0.3201 0.0362 0.0295 18 FE1 3d0 0.3656 -0.0232 -0.0037 -0.0044 -0.0739 0.1836 -0.0908 0.7993 -0.0954 -0.0680 19 FE1 3d0 -1.6053 -0.8288 -0.1476 0.0660 0.1290 0.3275 0.0870 -0.3505 -0.1264 0.1232 20 FE1 3d1+ -0.0686 0.0587 -0.3073 0.0111 -0.0882 0.2861 -0.0232 -0.0899 -0.1261 -0.0028 21 FE1 3d1+ 0.1449 -0.0142 0.6319 -0.0506 0.1929 -0.6349 0.0152 0.1853 0.2797 -0.0418 22 FE1 3d1+ -0.2433 -0.3063 -0.7740 -0.2395 -0.0031 -0.0312 0.2308 0.1205 -0.0045 -0.3905 23 FE1 3d2+ -0.0240 0.1365 -0.4229 -0.2283 0.0428 -0.2184 0.0115 0.0711 0.1183 -0.1254 24 FE1 3d2+ 0.0424 -0.3407 0.8898 0.5112 -0.0913 0.4844 -0.0116 -0.1446 -0.2927 0.3588 25 FE1 3d2+ -0.1816 0.3079 -1.1826 -0.5381 0.0056 -0.2742 0.1154 0.1080 0.3997 -0.9083 26 FE1 4f0 -0.0039 -0.0011 -0.0003 0.0003 -0.0021 0.0010 -0.0005 0.0063 -0.0010 -0.0004 27 FE1 4f1+ -0.0012 0.0011 -0.0005 0.0012 0.0008 -0.0015 0.0003 0.0003 -0.0007 0.0004 28 FE1 4f2+ -0.0001 0.0015 -0.0017 0.0014 -0.0004 0.0022 0.0018 -0.0005 -0.0007 0.0016 29 FE1 4f3+ 0.0002 -0.0005 0.0002 -0.0001 0.0001 -0.0013 0.0005 -0.0027 0.0007 0.0002 30 FE2 1s -0.0160 -0.0125 -0.0038 0.0012 -0.0065 0.0124 -0.0043 0.0511 -0.0066 -0.0030 31 FE2 1s -0.0339 -0.0205 -0.0097 0.0031 -0.0163 0.0358 -0.0148 0.1492 -0.0115 -0.0097 32 FE2 1s -0.0711 -0.0834 -0.0103 0.0013 -0.0093 0.0178 0.0074 0.0473 -0.0427 0.0015 33 FE2 1s 1.0599 0.6600 0.1267 0.0259 -0.5125 -0.6021 0.0233 -0.6301 0.3031 0.0164 34 FE2 1s -3.2030 -3.2988 -0.4361 -0.0009 0.2920 -0.1848 0.5468 -1.7227 -0.0523 0.2988 35 FE2 1s 0.1141 0.0204 -0.0020 0.0140 0.0694 0.1890 -0.0861 0.2571 0.0630 0.0101 36 FE2 2px 0.0004 0.0064 -0.0050 0.0033 0.0008 0.0012 0.0064 0.0014 -0.0026 0.0056 37 FE2 2px 0.0028 0.0489 -0.0379 0.0255 0.0060 0.0091 0.0494 0.0109 -0.0198 0.0432 38 FE2 2px -0.0016 -0.0342 0.0148 -0.0400 -0.0123 0.0040 -0.0420 -0.0138 0.0280 -0.0312 39 FE2 2px -0.0801 0.0500 0.1597 0.5091 0.0644 -0.0010 -0.0275 -0.0297 0.1115 -0.0972 40 FE2 2px 0.1217 -0.2391 0.1276 -0.3201 -0.0304 -0.0120 -0.1805 -0.0031 -0.4767 0.0246 41 FE2 2pz -0.0098 -0.0042 -0.0005 0.0004 -0.0030 0.0000 -0.0002 0.0015 -0.0001 0.0000 42 FE2 2pz -0.0747 -0.0318 -0.0037 0.0033 -0.0230 -0.0002 -0.0012 0.0117 -0.0004 -0.0001 43 FE2 2pz 0.0455 0.0036 0.0000 -0.0004 -0.0042 0.0143 -0.0043 0.0659 -0.0160 -0.0037 44 FE2 2pz 0.6750 0.3497 0.0704 -0.0151 -0.0056 -0.5456 0.1453 -1.3727 0.2747 0.0290 45 FE2 2pz -0.4420 -0.4380 -0.0571 0.0071 0.0899 0.1039 -0.0492 0.0891 0.2011 0.0657 46 FE2 3d0 -0.1538 0.0226 -0.0069 0.0246 -0.1357 0.0245 -0.0158 0.2084 -0.0451 -0.0113 47 FE2 3d0 0.3259 -0.0689 0.0129 -0.0548 0.3012 -0.1135 0.0587 -0.6414 0.1258 0.0396 48 FE2 3d0 0.9164 1.2626 0.1595 -0.0020 0.0485 -0.0811 -0.0022 -0.2034 -0.1151 -0.1150 49 FE2 3d1+ 0.1388 -0.2093 0.0171 -0.3556 -0.1248 0.1712 -0.0112 -0.0728 0.1057 -0.1052 50 FE2 3d1+ -0.2993 0.4313 -0.0101 0.8704 0.2998 -0.4078 0.0146 0.1784 -0.2933 0.2648 51 FE2 3d1+ 0.2469 -0.7321 -0.3232 -0.2594 -0.0748 0.0897 0.5708 0.0763 0.3001 -0.4588 52 FE2 3d2+ -0.2210 0.3200 0.2233 -0.2204 -0.0644 0.0581 -0.1033 -0.0462 0.0578 -0.0348 53 FE2 3d2+ 0.5002 -0.8075 -0.5159 0.5273 0.1609 -0.1468 0.2581 0.1221 -0.1921 0.0963 54 FE2 3d2+ -0.4962 1.4747 0.5220 -0.0861 -0.0707 0.0646 -0.8320 -0.2615 -0.0361 0.0091 55 FE2 4f0 0.0001 -0.0019 -0.0005 0.0004 -0.0016 0.0017 -0.0002 0.0078 -0.0010 -0.0005 56 FE2 4f1+ -0.0006 -0.0005 -0.0019 -0.0026 -0.0012 0.0023 0.0008 -0.0008 -0.0017 -0.0025 57 FE2 4f2+ 0.0005 -0.0019 0.0011 -0.0033 -0.0004 -0.0010 -0.0030 -0.0005 -0.0001 -0.0016 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0002 -0.0012 0.0007 -0.0002 0.0044 0.0000 0.0002 59 H1 1s -0.0010 -0.1124 -0.0918 0.5273 -0.7458 -0.0008 -0.2185 -0.2245 0.5983 -0.4418 60 H1 1s 0.0966 -0.0861 0.3143 -1.3256 1.3686 -0.1252 0.4448 0.4859 -1.3082 1.0224 61 H23 1s 0.1244 0.1123 0.0649 -0.2582 -1.2068 -0.7430 0.2885 0.2407 -0.6251 0.5120 62 H23 1s -0.1976 0.1951 -0.2754 0.8617 2.1609 1.5862 -0.5316 -0.6283 1.1998 -1.1197 63 O1 1s -0.0092 -0.0142 -0.0239 0.1463 0.0001 0.0391 0.0015 -0.0232 0.0101 -0.0014 64 O1 1s 0.0554 -0.1102 0.0017 0.1018 -0.2192 -0.0279 -0.0369 -0.0680 0.2436 -0.0735 65 O1 2px -0.0361 0.0154 -0.0503 -0.0367 0.2603 0.0529 0.0143 0.0590 -0.2894 0.1234 66 O1 2px -0.0452 -0.0076 -0.0613 0.4446 -0.1760 0.0724 0.0506 -0.0664 0.1341 -0.0081 67 O1 2px -0.0915 0.0764 -0.2098 1.1350 -0.7743 0.2477 -0.1879 -0.4235 0.9034 -0.6007 68 O1 2pz 0.0200 -0.0066 -0.0865 0.0563 0.0310 -0.0837 0.0419 0.1459 0.0122 0.0681 69 O1 2pz 0.1338 0.1101 0.0444 0.1357 0.1499 -0.2412 -0.0070 -0.1640 0.0078 -0.0980 70 O1 2pz -1.5306 -0.6967 0.4803 0.1211 0.0349 0.1924 -0.2020 -0.5429 -0.0910 0.6589 71 O1 3d0 -0.0016 -0.0201 0.0219 -0.0085 0.0414 -0.0021 0.0186 0.0083 -0.0671 0.0544 72 O1 3d1+ 0.0205 0.0130 -0.0098 0.0390 0.0407 -0.0872 0.0172 -0.0044 0.0168 0.0025 73 O1 3d2+ 0.0033 -0.0141 -0.0241 0.0940 -0.0996 0.0064 -0.0411 -0.0301 0.0685 -0.0592 74 O23 1s -0.0161 -0.0004 0.0241 -0.1430 -0.0138 -0.0648 -0.0004 0.0201 0.0010 -0.0023 75 O23 1s 0.2152 0.1363 0.0007 -0.0128 -0.3558 -0.1939 0.0719 0.0210 -0.2856 0.0903 76 O23 2px 0.1177 -0.0745 0.1412 0.0773 -0.1757 -0.1837 -0.0285 0.0283 -0.0569 0.0189 77 O23 2px -0.0745 0.0311 -0.1915 0.0691 0.1393 0.2128 -0.0076 -0.0360 -0.0842 0.0613 78 O23 2px -0.3497 1.4804 -0.5933 0.4202 0.5492 0.6017 -0.3748 -0.3720 0.9851 -1.0757 79 O23 2py -0.1090 0.1215 -0.1393 0.0197 -0.3557 -0.1800 0.0439 0.0278 -0.2547 0.1406 80 O23 2py 0.1844 -0.0459 0.0337 0.4012 0.2951 0.2999 0.0787 -0.0478 0.0656 -0.0245 81 O23 2py 0.2889 -0.7990 0.1206 0.7319 1.1004 0.7936 -0.1134 -0.1444 0.5525 -0.1596 82 O23 2pz -0.0329 0.0101 0.0771 -0.0554 -0.0804 0.1409 -0.0635 0.1479 -0.1190 -0.0574 83 O23 2pz 0.3088 0.1558 0.0095 -0.1350 0.0058 0.1513 0.0149 -0.5254 0.2486 0.0998 84 O23 2pz -3.0015 -3.2856 -1.0172 -0.1794 0.2577 -0.2873 0.7709 -0.4714 -0.1870 -0.3745 85 O23 3d2- 0.0132 0.0428 -0.0146 -0.0501 -0.1415 -0.0943 0.0359 0.0393 -0.0753 0.0587 86 O23 3d1- -0.0330 0.0065 0.0308 0.0476 0.0164 -0.0463 0.0000 0.0801 -0.0068 0.0097 87 O23 3d0 -0.0502 0.0314 -0.0186 -0.0004 0.0524 0.0348 -0.0180 -0.0379 0.0633 -0.0541 88 O23 3d1+ 0.0059 -0.0292 -0.0833 0.0011 0.0060 -0.0244 0.0111 0.0503 0.0016 -0.0092 89 O23 3d2+ -0.0651 0.0595 -0.0656 0.0284 0.0859 0.0455 -0.0377 -0.0176 0.0189 -0.0361 90 N12 1s -0.0699 -0.0054 -0.0108 0.0015 -0.0034 0.0109 -0.0006 -0.0001 0.0040 -0.0088 91 N12 2px 0.2894 0.0700 0.1813 0.0329 0.1046 -0.2828 -0.2580 -0.0548 0.0124 -0.2048 92 N12 2px -0.3652 -0.1323 0.2164 0.0672 0.0837 0.1132 0.1487 -0.1063 -0.0599 0.3578 93 N12 2py 0.4562 0.0757 -0.0770 -0.1135 0.0366 -0.0786 0.2647 -0.1444 -0.0003 0.2297 94 N12 2py -0.8334 -0.2908 -0.4181 -0.0917 0.1480 -0.0049 -0.0650 -0.1316 0.2260 -0.4453 95 N12 2pz 0.2616 0.0243 0.1143 0.0053 -0.0738 -0.0617 -0.1402 0.3224 0.0467 -0.0954 96 N12 2pz -0.4136 -0.0624 0.0305 0.0138 -0.0283 -0.1281 0.0364 -0.1678 0.0835 0.0678 97 N3 1s -0.0467 -0.0610 0.0024 -0.0052 0.0060 -0.0182 0.0040 0.0129 -0.0027 0.0066 98 N3 2px -0.1992 -0.2273 -0.1014 0.0053 -0.0991 0.2347 0.0826 0.0520 -0.2011 0.2352 99 N3 2px 0.3982 0.3772 -0.1034 -0.0816 -0.0074 -0.2972 -0.0597 0.1433 0.2965 -0.3391 100 N3 2pz 0.3143 0.3677 -0.0626 0.1147 -0.1487 0.4038 0.0065 -0.1059 -0.1555 0.1084 101 N3 2pz -0.5056 -0.6576 -0.0973 -0.1730 0.0903 -0.4371 0.1056 0.2043 0.0557 -0.1097 102 N45 1s 0.0235 0.0496 -0.0057 0.0170 0.0075 -0.0022 0.0018 -0.0012 0.0183 0.0017 103 N45 2px -0.0305 -0.1811 -0.0173 -0.0601 -0.0025 -0.0342 -0.7453 0.1061 -0.6819 -0.5855 104 N45 2px 0.3232 0.0062 -0.0691 -0.0750 0.0056 0.1281 0.8001 0.0947 0.7083 0.4913 105 N45 2py -0.1668 -0.1399 0.1610 -0.1966 -0.1041 0.2850 0.5493 0.4111 0.3304 -0.1099 106 N45 2py 0.2327 0.9724 0.1652 0.1264 0.0788 -0.0246 -0.6992 -0.1994 -0.1538 0.0583 107 N45 2pz 0.0652 0.2542 0.0223 0.2123 0.0859 0.2168 0.2384 0.6808 0.0725 -0.4269 108 N45 2pz -0.1454 -0.0274 0.0618 -0.1111 0.0286 -0.2191 -0.2127 -0.6950 -0.3614 0.4493 109 N6 1s 0.0165 -0.0109 0.0104 -0.0167 -0.0010 0.0021 -0.0086 -0.0008 -0.0089 -0.0006 110 N6 2px 0.0838 -0.0268 0.1601 -0.2155 -0.0483 0.0303 0.2599 -0.1757 -0.2272 -0.3822 111 N6 2px -0.2920 0.0488 0.0013 0.0873 -0.0525 0.0247 -0.2142 -0.0570 0.3699 0.3461 112 N6 2pz 0.0726 -0.0621 -0.0108 -0.1965 -0.0240 0.1084 -0.5283 0.1999 0.2900 0.4287 113 N6 2pz -0.0722 0.0002 -0.0663 0.0882 0.0216 -0.0567 0.5494 -0.2544 -0.1285 -0.5095 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2790 1.2972 1.3233 1.3290 1.3815 1.4195 1.4448 1.4599 1.6362 2.1451 1 FE1 1s -0.0407 0.0075 0.0062 -0.0034 -0.0068 -0.0010 -0.0033 -0.0018 0.0231 0.0399 2 FE1 1s -0.1012 0.0155 -0.0020 0.0029 -0.0263 -0.0041 -0.0314 -0.0243 0.0178 0.1619 3 FE1 1s -0.1086 0.0350 0.0999 -0.0640 0.0251 0.0066 0.1147 0.0996 0.2744 -0.1542 4 FE1 1s 0.3008 -0.1410 -0.5704 0.3445 -0.0772 0.0125 -0.6311 -0.5394 -1.7007 0.4566 5 FE1 1s 2.7279 -0.5487 -0.2801 0.3357 0.7050 0.1083 3.8415 3.0877 0.1329 2.8626 6 FE1 1s 0.2344 -0.0534 -0.2373 0.1413 0.0714 0.0004 0.1588 0.1214 0.1033 0.3370 7 FE1 2px 0.0021 -0.0008 -0.0055 -0.0057 0.0065 0.0376 -0.0011 -0.0044 0.0017 0.0016 8 FE1 2px 0.0163 -0.0058 -0.0421 -0.0433 0.0495 0.2892 -0.0091 -0.0336 0.0130 0.0130 9 FE1 2px -0.0157 -0.0133 0.0529 0.0528 -0.0243 -0.2498 0.0388 -0.0102 -0.0125 -0.0167 10 FE1 2px 0.0872 0.0928 -0.2426 -0.2010 -0.1288 0.5211 -0.7566 0.8764 0.0318 0.0664 11 FE1 2px -0.0689 0.3950 0.1453 0.1516 -0.2582 0.1066 0.1116 -0.1690 -0.0086 0.0119 12 FE1 2pz 0.0000 -0.0004 0.0025 -0.0015 -0.0038 0.0009 0.0135 0.0098 0.0168 0.0191 13 FE1 2pz -0.0001 -0.0026 0.0195 -0.0117 -0.0288 0.0070 0.1038 0.0756 0.1307 0.1514 14 FE1 2pz 0.0710 -0.0148 -0.0401 0.0248 0.0270 -0.0025 -0.0618 -0.0467 -0.2004 -0.1533 15 FE1 2pz -1.1198 0.2663 0.3916 -0.2645 -0.0066 0.0102 0.1673 0.1808 1.1076 -0.7512 16 FE1 2pz -0.5292 0.1596 0.6325 -0.3996 -0.2011 -0.0209 -0.7591 -0.5954 -0.1517 -0.9801 17 FE1 3d0 -0.2757 0.0614 0.0965 -0.0590 -0.0376 -0.0166 -0.1786 -0.1344 0.0914 -0.0296 18 FE1 3d0 0.6979 -0.1577 -0.2369 0.1483 0.0885 0.0364 0.4610 0.3473 -0.1908 0.1599 19 FE1 3d0 -0.6108 0.1726 0.7685 -0.4842 -0.3193 0.0232 -0.6913 -0.5680 -0.9590 0.1670 20 FE1 3d1+ 0.0179 0.2072 -0.1262 -0.1058 0.2244 0.0677 -0.0170 -0.0234 0.0044 0.0025 21 FE1 3d1+ -0.0540 -0.5060 0.3482 0.3484 -0.4204 -0.4756 0.1406 -0.0285 -0.0194 -0.0144 22 FE1 3d1+ 0.0713 0.6775 0.1622 -0.0504 0.3834 0.0530 0.3672 -0.6013 -0.0100 -0.0367 23 FE1 3d2+ 0.0121 -0.0367 0.0346 -0.0526 -0.1379 -0.0251 0.0423 -0.0371 -0.0031 0.0000 24 FE1 3d2+ -0.0216 0.1200 -0.0975 0.0935 0.2688 0.2757 -0.1759 0.1555 0.0130 0.0043 25 FE1 3d2+ 0.1701 0.6690 0.3214 0.2758 -0.1259 -0.3424 -0.1682 0.2221 -0.0103 0.0054 26 FE1 4f0 0.0042 -0.0006 -0.0009 0.0002 0.0004 0.0010 0.0112 0.0085 0.0076 0.0085 27 FE1 4f1+ -0.0006 0.0006 0.0018 0.0046 -0.0023 -0.0128 -0.0002 0.0025 -0.0004 -0.0009 28 FE1 4f2+ 0.0002 -0.0006 0.0017 0.0037 0.0011 0.0120 -0.0068 0.0066 0.0007 0.0007 29 FE1 4f3+ -0.0047 0.0005 0.0003 -0.0006 0.0012 0.0008 0.0069 0.0057 0.0063 0.0050 30 FE2 1s 0.0355 -0.0091 -0.0181 0.0111 -0.0016 -0.0016 0.0006 -0.0026 0.0327 0.1589 31 FE2 1s 0.0792 -0.0230 -0.0558 0.0336 -0.0004 -0.0006 0.0181 0.0059 0.0604 0.6163 32 FE2 1s 0.1532 -0.0269 -0.0040 0.0067 -0.0245 -0.0231 -0.0879 -0.0775 0.2273 -0.4541 33 FE2 1s -0.9314 0.1651 -0.2235 0.1132 0.2682 0.1235 0.4408 0.4320 -1.5711 -0.1354 34 FE2 1s -2.5062 0.5638 0.6868 -0.5760 -0.7750 -0.1253 -3.7947 -3.0631 0.0486 -3.3236 35 FE2 1s -0.2865 0.0511 0.1418 -0.0863 -0.0462 -0.0038 -0.1649 -0.1221 0.0587 -0.2279 36 FE2 2px -0.0009 -0.0051 -0.0045 -0.0077 0.0032 0.0445 -0.0003 -0.0068 0.0023 -0.0094 37 FE2 2px -0.0071 -0.0398 -0.0351 -0.0601 0.0245 0.3464 -0.0017 -0.0536 0.0181 -0.0753 38 FE2 2px 0.0112 0.0474 0.0413 0.0751 -0.0260 -0.3294 -0.0331 0.0956 -0.0180 0.0951 39 FE2 2px 0.0220 -0.1592 -0.0958 -0.2158 0.1177 0.4171 0.7508 -1.0064 0.0061 -0.0950 40 FE2 2px -0.1464 -0.1015 0.0307 0.1167 0.1212 0.1795 -0.1055 0.0759 0.0123 -0.0321 41 FE2 2pz -0.0014 0.0001 0.0003 -0.0006 0.0016 0.0024 0.0143 0.0120 -0.0247 -0.1163 42 FE2 2pz -0.0112 0.0011 0.0027 -0.0044 0.0123 0.0189 0.1119 0.0939 -0.1944 -0.9327 43 FE2 2pz 0.0924 -0.0181 -0.0232 0.0182 -0.0098 -0.0209 -0.0784 -0.0715 0.2768 1.1720 44 FE2 2pz -1.3541 0.2961 0.2124 -0.1791 0.1145 0.0935 0.0728 0.1384 -1.0902 -1.5028 45 FE2 2pz -1.0679 0.1809 0.0292 -0.0518 -0.1134 -0.0139 -0.7965 -0.6153 0.0772 -0.8403 46 FE2 3d0 0.2120 -0.0427 -0.0383 0.0240 0.0140 0.0067 0.1476 0.1086 0.0567 0.0071 47 FE2 3d0 -0.6522 0.1356 0.1235 -0.0784 -0.0413 -0.0192 -0.4383 -0.3221 -0.1193 -0.0542 48 FE2 3d0 1.1414 -0.1907 0.0163 0.0289 0.1544 0.0043 0.7015 0.5517 -0.9529 -0.1485 49 FE2 3d1+ 0.0205 0.0299 0.0296 0.0621 0.0149 -0.0432 -0.0022 0.0037 -0.0018 0.0024 50 FE2 3d1+ -0.0645 -0.1477 -0.1287 -0.2575 -0.0191 0.3819 0.1123 -0.1840 0.0142 -0.0073 51 FE2 3d1+ 0.0186 0.3785 0.0446 -0.2033 0.2194 -0.0296 0.3646 -0.6045 -0.0125 -0.0363 52 FE2 3d2+ 0.0251 -0.0411 -0.0315 -0.0198 -0.0628 -0.0178 -0.0117 0.0384 -0.0008 0.0070 53 FE2 3d2+ -0.0836 0.0768 0.0732 0.0121 0.2063 0.2286 0.0962 -0.2271 0.0071 -0.0193 54 FE2 3d2+ 0.0148 -0.6001 0.0810 0.5049 -0.3120 -0.4478 0.2756 -0.0501 -0.0010 -0.0163 55 FE2 4f0 0.0060 -0.0011 -0.0010 0.0006 0.0017 0.0016 0.0129 0.0101 -0.0102 -0.0040 56 FE2 4f1+ -0.0006 0.0025 0.0020 0.0040 0.0024 -0.0144 -0.0004 0.0022 -0.0007 -0.0004 57 FE2 4f2+ 0.0007 0.0014 -0.0026 -0.0042 -0.0034 -0.0120 -0.0073 0.0113 -0.0004 0.0017 58 FE2 4f3+ 0.0037 -0.0007 -0.0023 0.0016 -0.0009 -0.0012 -0.0079 -0.0067 0.0080 0.0121 59 H1 1s 0.0314 -0.1647 0.0122 0.1296 -0.1464 -0.2835 0.0083 0.0528 0.2901 -0.0486 60 H1 1s -0.0472 0.4148 0.3937 -0.0176 0.3377 -0.6831 0.0373 0.0815 1.0266 -0.1182 61 H23 1s -0.3024 0.2322 -0.0990 -0.0868 0.1845 0.2603 -0.0372 -0.0736 0.5972 -0.0767 62 H23 1s 0.8333 -0.5330 0.1987 -0.2993 -0.6037 0.5565 0.1989 0.0506 2.1109 -0.1796 63 O1 1s -0.0016 0.0093 -0.0937 -0.0948 0.0418 0.0777 -0.0400 -0.0183 -0.2932 0.2750 64 O1 1s 0.0515 -0.1111 0.0132 -0.0622 -0.0350 0.1990 -0.0441 -0.0365 -0.2077 0.5119 65 O1 2px 0.0045 0.1731 0.0926 0.0747 0.1205 -0.7220 0.0173 0.1103 0.5048 -0.0716 66 O1 2px -0.0436 -0.1230 -0.3951 -0.3452 0.0038 1.6238 -0.0700 -0.2582 -1.5771 0.1100 67 O1 2px 0.1789 -0.3108 -0.2184 -0.1810 -0.0935 0.1308 -0.0317 0.0055 -0.7890 0.0333 68 O1 2pz 0.2648 0.0570 -0.1060 0.0785 -0.2453 0.0254 -0.8781 0.2920 0.0162 -0.0308 69 O1 2pz -0.6093 -0.2377 0.3239 -0.1685 0.3081 -0.0659 1.6313 -0.6612 -0.0319 -0.0129 70 O1 2pz -0.3403 -0.0901 -0.2190 0.1239 -0.5278 0.0099 -1.4436 -0.5534 0.0310 -0.3611 71 O1 3d0 -0.0088 0.0250 0.0130 -0.0011 0.0310 0.0612 -0.0107 -0.0150 -0.0058 0.3069 72 O1 3d1+ -0.0432 -0.0261 0.0332 -0.0042 -0.0218 -0.0163 0.1132 -0.0695 0.0026 0.1507 73 O1 3d2+ 0.0080 -0.0063 0.0062 0.0311 -0.0012 -0.0777 0.0018 0.0135 0.0544 0.1498 74 O23 1s -0.0320 -0.0048 0.0507 0.1191 -0.0100 -0.0517 -0.0365 -0.0347 -0.5730 0.5505 75 O23 1s -0.0637 0.1346 0.0343 0.0326 0.0623 -0.1840 -0.0579 -0.0404 -0.3884 0.9748 76 O23 2px -0.0705 0.0868 -0.6104 -0.8949 -0.0521 -0.6303 -0.0120 0.0343 -0.5450 0.0550 77 O23 2px 0.1036 -0.0132 0.9148 1.2694 0.1557 1.0518 0.0249 -0.0601 1.6583 -0.0754 78 O23 2px 0.3736 -0.3188 -0.3476 -0.2254 -0.4499 -0.8868 0.1377 0.2156 0.7706 0.0208 79 O23 2py -0.1603 0.1784 0.2995 0.6893 0.2684 -0.4176 -0.0745 0.0543 -0.9221 0.0901 80 O23 2py 0.2233 -0.1491 -0.6070 -1.3361 -0.3011 1.0862 0.1306 -0.1477 2.8450 -0.1176 81 O23 2py 0.2065 -0.2369 -0.0478 -0.0631 0.0701 0.5643 0.0232 -0.0268 1.3879 -0.0101 82 O23 2pz 0.3893 -0.2159 -0.1662 0.1352 0.0941 -0.1936 -0.3051 -1.2738 0.0219 -0.0719 83 O23 2pz -0.8520 0.5830 0.3084 -0.2914 -0.0582 0.3534 0.3617 2.3370 -0.0361 0.0532 84 O23 2pz -0.9378 0.3465 0.1771 -0.2227 -0.2272 -0.1688 -2.2037 -2.4626 0.0430 -0.6334 85 O23 3d2- -0.0303 0.0244 -0.0510 -0.0778 0.0040 0.0660 0.0005 -0.0185 0.0975 0.2144 86 O23 3d1- 0.0551 -0.0546 0.0037 0.0220 -0.0326 -0.0267 0.0282 -0.1427 -0.0135 -0.2315 87 O23 3d0 0.0195 -0.0242 0.0130 -0.0143 -0.0364 -0.0609 -0.0062 0.0005 -0.0206 0.5198 88 O23 3d1+ 0.0341 -0.0095 0.0022 0.0006 -0.0326 -0.0172 -0.0076 -0.0479 -0.0085 -0.0955 89 O23 3d2+ 0.0199 0.0139 -0.0504 -0.0858 -0.0051 -0.0333 0.0047 -0.0027 -0.0536 -0.1307 90 N12 1s 0.0035 -0.0105 -0.0101 0.0171 0.0126 -0.0100 -0.0037 0.0069 -0.0109 0.0003 91 N12 2px 0.1369 0.9713 -0.3055 0.2944 -0.4779 0.1074 0.2062 -0.1748 0.0603 -0.0066 92 N12 2px -0.3395 -1.1310 0.2305 -0.3839 0.4661 -0.1744 -0.1575 -0.0330 -0.1713 -0.0161 93 N12 2py -0.1586 -0.6364 -0.4392 0.1915 -0.0780 -0.0740 0.0069 0.0746 0.1130 -0.0034 94 N12 2py -0.0976 0.6547 0.5857 -0.0587 -0.0328 -0.0147 -0.2834 -0.0233 -0.3090 -0.0470 95 N12 2pz 0.0927 0.1022 0.9386 -0.6001 0.0857 0.0135 -0.1746 -0.0819 -0.0351 -0.0038 96 N12 2pz 0.1091 -0.3628 -1.2813 0.7110 -0.1262 -0.0866 -0.0732 0.1399 0.2942 -0.0785 97 N3 1s 0.0012 0.0078 -0.0120 -0.0057 -0.0030 0.0122 0.0037 -0.0059 -0.0041 0.0001 98 N3 2px -0.0750 -0.0545 0.1350 -0.0530 -0.7271 -0.0245 0.1334 -0.0637 -0.0920 0.0041 99 N3 2px 0.2231 -0.1202 -0.0389 0.1600 0.5503 -0.1228 -0.0630 0.2025 0.1922 0.0235 100 N3 2pz -0.0297 -0.0206 0.1230 -0.0087 -0.2393 -0.0411 0.0107 -0.0289 -0.0114 0.0017 101 N3 2pz 0.0949 0.1874 -0.2849 0.1988 0.3469 0.0672 0.0352 -0.1978 0.1422 -0.0566 102 N45 1s -0.0099 0.0034 0.0051 0.0120 0.0000 -0.0121 0.0038 -0.0010 -0.0122 0.0033 103 N45 2px -0.3729 -0.3218 -0.0794 0.0512 -0.0741 0.1083 -0.1091 0.0963 0.0691 0.0579 104 N45 2px 0.5651 0.5287 -0.0065 -0.1758 0.1434 -0.1245 0.0493 0.1041 -0.1883 0.0962 105 N45 2py -0.2740 0.2112 -0.0967 -0.0304 0.0117 -0.0217 -0.0073 -0.0512 0.1065 0.0997 106 N45 2py 0.5940 -0.4648 0.1102 0.3117 -0.0515 -0.1382 0.3206 0.0811 -0.2977 0.1339 107 N45 2pz -0.7432 0.0836 -0.1323 0.1237 -0.0258 -0.0178 -0.1394 -0.0685 0.0133 -0.0727 108 N45 2pz 1.1264 -0.2277 0.1571 -0.0138 -0.0221 0.0302 -0.0791 0.1223 -0.2380 0.0555 109 N6 1s -0.0109 -0.0015 -0.0064 -0.0093 0.0023 0.0119 -0.0042 0.0019 -0.0047 0.0013 110 N6 2px 0.0957 -0.0267 0.0020 -0.0704 -0.0312 0.0316 -0.0238 0.0267 -0.0620 -0.0637 111 N6 2px -0.2134 0.0327 0.0705 0.1510 -0.0316 -0.1632 -0.0099 -0.1111 0.1651 -0.0714 112 N6 2pz -0.2413 0.0170 -0.0882 0.0099 0.0490 0.0168 -0.0420 -0.0441 0.0092 -0.0398 113 N6 2pz 0.5187 0.0111 0.0675 -0.1105 -0.0479 -0.0806 0.1042 -0.1705 -0.1316 0.0231 Orbital 81 82 83 Energy 2.2264 2.2434 2.2601 1 FE1 1s 0.0092 -0.0157 -0.1267 2 FE1 1s 0.0345 -0.0551 -0.4566 3 FE1 1s -0.0221 0.0217 0.2186 4 FE1 1s -0.0230 0.1843 0.9773 5 FE1 1s 0.1084 0.6683 4.1459 6 FE1 1s 0.0101 0.0672 0.3905 7 FE1 2px -0.0429 0.0173 -0.0014 8 FE1 2px -0.3410 0.1369 -0.0108 9 FE1 2px 0.4255 -0.1605 0.0117 10 FE1 2px -1.0009 0.0470 -0.0116 11 FE1 2px -0.2928 0.0156 -0.0061 12 FE1 2pz 0.0062 -0.0149 -0.1003 13 FE1 2pz 0.0491 -0.1185 -0.7964 14 FE1 2pz -0.0588 0.1488 1.0041 15 FE1 2pz 0.0446 -0.3255 -2.0428 16 FE1 2pz -0.0308 -0.2046 -1.2255 17 FE1 3d0 -0.0023 -0.0002 -0.0063 18 FE1 3d0 0.0090 0.0164 0.1037 19 FE1 3d0 -0.0263 0.0710 0.4203 20 FE1 3d1+ -0.0481 0.0466 -0.0083 21 FE1 3d1+ 0.2348 -0.0889 0.0185 22 FE1 3d1+ 0.3173 0.1690 -0.0253 23 FE1 3d2+ 0.0272 0.0026 -0.0056 24 FE1 3d2+ -0.1237 -0.0324 0.0187 25 FE1 3d2+ -0.2013 -0.0900 0.0188 26 FE1 4f0 0.0009 -0.0001 -0.0039 27 FE1 4f1+ 0.0114 0.0032 -0.0006 28 FE1 4f2+ -0.0123 -0.0076 0.0016 29 FE1 4f3+ 0.0010 -0.0019 -0.0144 30 FE2 1s 0.0098 0.0199 0.0798 31 FE2 1s 0.0395 0.0766 0.3054 32 FE2 1s -0.0345 -0.0526 -0.2005 33 FE2 1s 0.0355 -0.0598 -0.4459 34 FE2 1s -0.1417 -0.7090 -4.1735 35 FE2 1s -0.0015 -0.0712 -0.4390 36 FE2 2px 0.1174 -0.0076 0.0073 37 FE2 2px 0.9451 -0.0615 0.0588 38 FE2 2px -1.1899 0.0860 -0.0743 39 FE2 2px 1.2568 -0.2696 0.0846 40 FE2 2px 0.3761 -0.0906 0.0265 41 FE2 2pz -0.0066 -0.0106 -0.0478 42 FE2 2pz -0.0532 -0.0855 -0.3850 43 FE2 2pz 0.0646 0.1148 0.5220 44 FE2 2pz -0.0252 -0.3116 -1.6643 45 FE2 2pz -0.0210 -0.2245 -1.3454 46 FE2 3d0 -0.0001 0.0058 0.0325 47 FE2 3d0 0.0013 -0.0307 -0.1849 48 FE2 3d0 0.0492 -0.0850 -0.3531 49 FE2 3d1+ -0.0230 -0.0276 0.0062 50 FE2 3d1+ 0.0729 0.0258 -0.0097 51 FE2 3d1+ 0.3137 -0.2180 0.0305 52 FE2 3d2+ -0.0576 0.0185 -0.0064 53 FE2 3d2+ 0.1459 -0.0799 0.0195 54 FE2 3d2+ 0.4870 -0.2091 0.0713 55 FE2 4f0 0.0000 0.0006 0.0068 56 FE2 4f1+ -0.0032 0.0064 -0.0011 57 FE2 4f2+ -0.0129 0.0131 -0.0024 58 FE2 4f3+ 0.0007 0.0010 0.0034 59 H1 1s 0.0880 -0.0002 0.0252 60 H1 1s 0.1598 -0.2798 0.0258 61 H23 1s -0.1031 0.0249 0.0236 62 H23 1s -0.1884 0.2428 -0.1421 63 O1 1s -0.0180 0.7646 -0.2604 64 O1 1s -0.1627 1.1708 -0.4421 65 O1 2px 0.1306 0.0378 0.0076 66 O1 2px -0.3271 -0.0105 0.0169 67 O1 2px -0.1716 0.2602 0.0431 68 O1 2pz -0.0245 -0.0041 -0.0112 69 O1 2pz 0.3172 -0.0523 -0.0708 70 O1 2pz 0.6329 -0.1656 -0.2793 71 O1 3d0 -0.1919 -0.4254 -0.1985 72 O1 3d1+ -0.2662 0.1030 0.2920 73 O1 3d2+ -0.0813 -0.3137 -0.0950 74 O23 1s 0.1048 -0.7675 -0.0763 75 O23 1s 0.3162 -1.1684 -0.1619 76 O23 2px 0.0609 -0.0042 -0.0011 77 O23 2px -0.1377 0.0931 -0.0575 78 O23 2px -0.0915 -0.0442 -0.1065 79 O23 2py 0.1367 0.0368 0.0013 80 O23 2py -0.3313 -0.0416 -0.0922 81 O23 2py -0.1537 0.2447 -0.2479 82 O23 2pz 0.0181 -0.0051 -0.0307 83 O23 2pz -0.3005 0.0192 -0.1532 84 O23 2pz -0.7497 0.0247 -0.6983 85 O23 3d2- 0.1565 -0.2234 -0.1594 86 O23 3d1- 0.0918 -0.1045 -0.5041 87 O23 3d0 0.2848 0.3075 -0.4880 88 O23 3d1+ -0.6651 0.0877 -0.3335 89 O23 3d2+ 0.0189 -0.8592 0.3044 90 N12 1s 0.0014 0.0003 -0.0023 91 N12 2px 0.0363 0.0056 -0.0579 92 N12 2px -0.0004 -0.0210 -0.0594 93 N12 2py -0.0134 -0.0107 -0.1010 94 N12 2py -0.0079 -0.0298 -0.0746 95 N12 2pz 0.0052 0.0114 -0.0590 96 N12 2pz -0.0595 -0.0729 0.0077 97 N3 1s -0.0011 -0.0003 -0.0014 98 N3 2px -0.0018 0.0201 0.0632 99 N3 2px 0.0004 -0.0187 0.0471 100 N3 2pz -0.0003 -0.0239 -0.0259 101 N3 2pz 0.0466 0.0693 -0.0116 102 N45 1s 0.0002 0.0020 0.0034 103 N45 2px 0.0111 0.0241 0.0373 104 N45 2px -0.2297 0.0452 0.0389 105 N45 2py 0.0419 0.0135 0.0669 106 N45 2py 0.1615 -0.0314 0.1374 107 N45 2pz -0.0411 -0.0236 -0.0473 108 N45 2pz 0.0077 0.0533 -0.0501 109 N6 1s 0.0008 -0.0013 0.0019 110 N6 2px 0.0360 -0.0011 -0.0375 111 N6 2px -0.0070 -0.0337 -0.0571 112 N6 2pz 0.0323 0.0105 -0.0226 113 N6 2pz 0.0227 -0.0744 -0.0172 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2105 -2.9676 -1.5286 -0.9038 -0.8292 -0.7794 -0.7721 -0.7357 -0.7142 -0.8872 1 FE1 2py -0.0001 0.1108 -0.0045 0.0060 -0.0016 -0.0091 0.0027 0.0056 -0.0006 0.0001 2 FE1 2py -0.0007 0.7330 -0.0314 0.0422 -0.0114 -0.0650 0.0192 0.0398 -0.0042 0.0009 3 FE1 2py -0.0001 0.3970 -0.0111 0.0182 -0.0106 -0.0333 0.0042 0.0482 -0.0061 -0.0012 4 FE1 2py -0.0040 0.0064 0.0163 -0.0094 0.0449 0.0615 -0.0695 -0.0029 0.0050 -0.0097 5 FE1 2py 0.0001 0.0004 -0.0018 -0.0108 -0.0315 0.0972 0.0696 -0.2394 0.0275 0.0141 6 FE1 3d2- -0.0002 0.0005 -0.0086 0.0146 0.0084 -0.0030 0.0558 -0.0232 -0.0036 -0.8184 7 FE1 3d2- -0.0001 0.0007 -0.0062 0.0031 0.0062 0.0095 0.0447 -0.0339 -0.0010 -0.2508 8 FE1 3d2- 0.0035 -0.0006 -0.0055 0.0300 0.0698 -0.0185 -0.0254 -0.0791 0.0168 0.0013 9 FE1 3d1- 0.0000 0.0002 -0.0128 0.0417 -0.0039 -0.0177 0.0297 -0.0496 0.0066 0.3010 10 FE1 3d1- 0.0011 0.0011 -0.0105 0.0192 -0.0042 -0.0027 0.0247 -0.0670 0.0089 0.1034 11 FE1 3d1- -0.0008 0.0001 0.0040 -0.0082 -0.0450 0.0584 0.1127 -0.2126 0.0188 0.0305 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0002 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0004 0.0003 -0.0019 -0.0010 0.0004 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0047 0.0068 -0.0093 0.0074 -0.0044 0.0009 0.0003 -0.0009 16 FE2 2py -0.7494 -0.0011 -0.0332 0.0486 -0.0668 0.0531 -0.0317 0.0064 0.0021 -0.0062 17 FE2 2py -0.3818 -0.0007 -0.0083 0.0119 -0.0465 0.0207 -0.0008 0.0098 -0.0007 -0.0011 18 FE2 2py 0.0034 0.0001 0.0315 -0.0648 0.0527 -0.0788 0.1045 -0.0654 -0.0101 0.0267 19 FE2 2py 0.0003 0.0000 -0.0012 0.0086 0.2533 -0.0950 -0.0966 0.0094 0.0087 -0.0105 20 FE2 3d2- -0.0012 0.0002 -0.0136 0.0373 0.0685 0.0769 -0.0256 0.0323 -0.0110 0.0353 21 FE2 3d2- 0.0001 -0.0001 -0.0105 0.0207 0.0635 0.0406 -0.0202 0.0240 -0.0064 0.0056 22 FE2 3d2- -0.0045 -0.0008 -0.0013 0.0179 0.0781 0.0442 0.0101 -0.0907 0.0039 0.0046 23 FE2 3d1- 0.0027 0.0001 0.0210 -0.0912 -0.0696 -0.0209 0.0788 0.0049 -0.0098 -0.0701 24 FE2 3d1- 0.0016 0.0005 0.0162 -0.0516 -0.0787 0.0021 0.0580 0.0040 -0.0069 -0.0105 25 FE2 3d1- 0.0002 -0.0004 0.0065 -0.0434 -0.1755 0.0582 0.1398 -0.0663 -0.0172 0.0298 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0004 0.0003 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0008 0.0025 0.0007 0.0011 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0004 -0.0006 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1631 -0.3176 0.0157 -0.0269 -0.0662 -0.0361 0.0136 0.0057 30 H23 1s -0.0034 0.0008 -0.0180 -0.1332 -0.1362 -0.0264 -0.0247 0.1193 -0.0179 -0.0012 31 O1 2py -0.0006 0.0006 0.0039 -0.0776 0.1642 0.2755 0.3520 0.2308 0.2571 0.0474 32 O1 2py -0.0010 0.0012 0.0010 -0.0591 0.1238 0.2278 0.2897 0.2054 0.2172 0.0478 33 O1 2py -0.0005 -0.0003 0.0007 -0.0154 -0.1059 0.0371 0.0710 0.1794 0.0468 0.0055 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0012 0.0020 0.0017 0.0033 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0009 -0.0015 -0.0019 -0.0014 -0.0014 36 O23 1s -0.0042 0.0056 0.6235 -0.0959 -0.0281 -0.0083 -0.0522 0.0102 0.0083 -0.0090 37 O23 1s 0.0094 -0.0069 -0.7396 0.1514 -0.0523 0.0240 0.1374 0.1166 -0.0453 0.0261 38 O23 2px 0.0031 -0.0030 0.0226 0.4018 -0.1246 -0.1468 -0.1121 -0.0130 0.6692 -0.0427 39 O23 2px 0.0010 -0.0026 0.0044 0.3304 -0.1186 -0.1226 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0.0273 -0.0121 0.0110 63 N45 2px 0.0036 0.0004 0.0010 -0.0295 -0.3212 0.0610 0.0811 0.0449 -0.0109 0.0105 64 N45 2py 0.0024 0.0000 0.0013 -0.0552 -0.5499 0.1360 0.1612 0.0430 -0.0264 0.0199 65 N45 2py 0.0058 -0.0002 -0.0046 -0.0585 -0.7046 0.1846 0.1976 0.0546 -0.0336 0.0289 66 N45 2pz -0.0023 0.0000 -0.0004 0.0429 0.4521 -0.1122 -0.1243 -0.0345 0.0188 -0.0143 67 N45 2pz -0.0013 0.0001 -0.0040 0.0558 0.4835 -0.1351 -0.1889 -0.0168 0.0314 -0.0283 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0035 -0.0050 0.0012 -0.0013 0.0020 0.0004 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0024 -0.0636 0.0375 0.0256 -0.0108 -0.0033 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1571 -0.8381 -0.9897 -0.1606 -0.1320 -0.0810 -0.0533 -0.0269 -0.0176 -0.0152 1 FE1 2py -0.0007 0.0014 -0.0001 -0.0019 0.0017 -0.0024 -0.0003 0.0011 0.0005 0.0007 2 FE1 2py -0.0049 0.0105 -0.0009 -0.0139 0.0124 -0.0173 -0.0026 0.0082 0.0039 0.0050 3 FE1 2py -0.0018 -0.0064 -0.0021 0.0076 0.0005 -0.0154 0.0031 0.0109 0.0078 -0.0007 4 FE1 2py 0.0038 -0.0293 0.0414 -0.2798 0.0606 0.5121 0.1682 -0.2348 -0.1427 0.1234 5 FE1 2py -0.0056 0.0568 -0.0056 0.2552 -2.2951 -0.2700 -1.1698 -0.2474 -0.2197 0.3882 6 FE1 3d2- 0.0043 -0.3230 -0.0697 0.0135 0.0017 0.0162 0.0172 0.0082 0.0003 -0.0504 7 FE1 3d2- 0.0019 -0.0895 -0.0270 0.0141 -0.0113 -0.0230 -0.0144 -0.0084 -0.0055 -0.0326 8 FE1 3d2- -0.0013 0.0475 0.0390 -0.0801 0.2750 0.4660 0.3572 0.4191 0.1828 0.0180 9 FE1 3d1- -0.0250 -0.8301 0.0317 0.0054 0.0225 0.0217 0.0273 -0.0006 0.0012 0.0467 10 FE1 3d1- -0.0114 -0.2593 0.0092 0.0171 -0.0008 -0.0106 0.0016 0.0002 0.0022 0.0335 11 FE1 3d1- 0.0001 0.1035 -0.0486 0.0521 0.3171 -0.2337 0.0343 -0.0892 -0.0351 -0.1169 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0003 -0.0002 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0006 -0.0002 0.0017 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0002 -0.0004 15 FE2 2py -0.0004 0.0001 0.0023 -0.0033 -0.0004 -0.0019 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2px 0.0026 -0.0004 -0.0802 -0.0471 -0.0469 -0.0770 0.1421 -0.0879 0.2965 -0.0410 63 N45 2px 0.0052 -0.0092 -0.0981 -0.1650 -0.0846 -0.2642 0.4736 -0.2906 0.9380 -0.2120 64 N45 2py 0.0111 0.0013 -0.1400 0.0379 -0.0028 0.0584 0.0685 -0.1912 -0.2603 -0.1013 65 N45 2py 0.0122 0.0034 -0.2166 -0.1123 -0.0608 0.1989 0.2992 -0.6243 -0.8136 -0.4093 66 N45 2pz -0.0113 -0.0003 0.1124 0.0058 -0.0117 -0.1293 0.2088 -0.1192 -0.0339 -0.1381 67 N45 2pz -0.0100 -0.0140 0.1750 0.0319 0.0381 -0.2610 0.6210 -0.3717 -0.0730 -0.4344 68 N6 2py 0.0033 0.0010 -0.0002 0.0629 0.0465 0.1275 -0.1134 -0.1875 0.1058 -0.0520 69 N6 2py 0.0013 0.0094 -0.0214 0.0965 0.0681 0.4412 -0.3238 -0.5615 0.3243 -0.1446 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0077 0.0280 0.0368 0.0732 0.0804 0.1137 0.1460 0.1952 0.2308 0.2517 1 FE1 2py 0.0034 0.0011 -0.0013 0.0039 -0.0018 -0.0024 -0.0153 -0.0084 0.0036 0.0016 2 FE1 2py 0.0247 0.0083 -0.0093 0.0282 -0.0131 -0.0174 -0.1113 -0.0610 0.0264 0.0115 3 FE1 2py -0.0139 0.0008 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0.0006 15 FE2 2py 0.0042 0.0004 -0.0051 -0.0058 -0.0042 0.0167 -0.0060 0.0011 0.0008 -0.0062 16 FE2 2py 0.0312 0.0029 -0.0376 -0.0425 -0.0309 0.1232 -0.0447 0.0082 0.0056 -0.0462 17 FE2 2py 0.0276 -0.0009 -0.0105 -0.0275 -0.0277 0.0773 -0.0355 0.0171 0.0238 -0.0286 18 FE2 2py -0.6862 -0.0262 0.1030 0.8304 0.2756 -1.5675 0.5545 -0.4052 -0.5278 0.5133 19 FE2 2py -0.1913 -0.0043 -1.4430 0.1658 -0.3781 0.4624 0.4089 0.6183 -0.0104 0.1482 20 FE2 3d2- -0.0169 -0.0052 -0.0186 0.0072 -0.0335 0.0396 0.0275 -0.0728 0.0377 0.0021 21 FE2 3d2- -0.0335 -0.0095 -0.0202 0.0294 -0.0410 0.0099 0.0559 -0.0469 0.0524 0.0381 22 FE2 3d2- 0.7190 0.1799 0.6216 -0.5475 1.0224 -0.8134 -1.1298 1.9018 -0.8124 -0.8831 23 FE2 3d1- -0.0148 -0.0010 0.0131 0.0119 0.0058 -0.0293 0.0254 -0.0762 -0.0063 0.0159 24 FE2 3d1- -0.0082 -0.0056 -0.0272 0.0037 -0.0435 0.0629 -0.0030 -0.0671 0.0249 -0.0106 25 FE2 3d1- 0.3161 0.1120 0.2301 -0.4426 0.7689 -0.4038 -0.5072 1.4173 -0.8477 -0.7856 26 FE2 4f3- 0.0004 0.0007 0.0010 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O23 2px -0.0776 0.0937 0.0407 0.0602 0.1182 0.0294 0.0275 -0.0042 -0.2565 0.0481 39 O23 2px -0.1383 0.2323 0.1418 0.1569 0.3918 0.0901 0.0487 -0.0521 -0.8042 0.1234 40 O23 2px 0.6923 -0.9349 -0.4427 -1.4770 -1.0178 -1.3962 -0.1401 0.1193 -2.0965 0.3785 41 O23 2py 0.0484 -0.0322 -0.1033 -0.0764 0.0194 -0.0646 0.0376 -0.1797 -0.2783 -0.0841 42 O23 2py 0.0837 -0.0770 -0.1827 -0.2268 0.0681 -0.1897 0.1711 -0.4968 -0.9052 -0.2279 43 O23 2py -1.6236 0.2271 1.7658 1.1274 0.2896 1.3579 -0.4528 -1.7666 -2.5927 -0.9441 44 O23 2pz -0.1154 -0.0164 -0.1271 0.0473 -0.0756 0.0835 0.0162 0.1544 -0.0615 -0.1364 45 O23 2pz -0.1609 -0.0223 -0.3053 0.1665 -0.2331 0.1717 0.0477 0.3582 -0.1539 -0.3219 46 O23 2pz 2.1671 0.1467 3.1886 -3.3621 2.5670 0.0636 -0.7058 0.6019 0.4615 -2.1521 47 O23 3d2- -0.0044 0.0023 0.0023 0.0021 0.0036 0.0072 -0.0028 -0.0116 -0.0187 -0.0065 48 O23 3d1- -0.0055 0.0032 -0.0048 0.0100 -0.0057 -0.0076 -0.0040 0.0034 -0.0015 0.0002 49 O23 3d0 0.0066 0.0019 0.0000 0.0001 -0.0004 0.0032 -0.0129 0.0149 -0.0007 0.0169 50 O23 3d1+ 0.0006 -0.0063 -0.0007 0.0091 -0.0001 -0.0112 -0.0094 0.0036 -0.0007 -0.0076 51 O23 3d2+ 0.0008 0.0054 0.0007 0.0077 0.0022 0.0115 -0.0069 -0.0065 0.0193 -0.0060 52 N12 1s 0.0215 0.0074 -0.0039 0.0011 0.0084 -0.0295 -0.0852 -0.0378 0.0079 0.0126 53 N12 2px 0.0172 -0.2170 -0.0872 0.1383 0.1610 -0.0003 0.0252 0.0029 -0.0077 -0.0961 54 N12 2px 0.0188 -0.7015 -0.0182 0.4793 0.7282 -0.0367 0.4707 0.3101 0.1240 -1.4195 55 N12 2py -0.2563 0.1126 -0.0659 -0.2262 0.0262 -0.0246 -0.0373 0.0184 0.0009 0.0030 56 N12 2py -0.7842 0.3420 -0.0872 -0.9768 0.1268 -0.0014 0.4772 0.3975 -0.0261 -0.1145 57 N12 2pz 0.1013 -0.0344 0.1490 0.1362 -0.1428 0.0916 0.0177 -0.0116 -0.1070 0.0520 58 N12 2pz 0.2685 -0.1088 0.2696 0.6273 -0.7410 0.5956 0.8590 0.1288 -0.6674 0.8224 59 N3 2py -0.0757 -0.1766 -0.0104 -0.0374 0.1379 0.0901 -0.0440 -0.0029 0.0195 0.0843 60 N3 2py -0.2055 -0.5298 -0.1957 -0.1168 0.4918 0.4668 -0.1784 -0.1075 -0.0671 1.1765 61 N45 1s 0.0141 0.0032 -0.0477 -0.0239 -0.0180 0.0769 -0.0044 0.0249 -0.0139 -0.0160 62 N45 2px 0.0149 0.0782 0.0216 0.0283 0.1087 0.0316 0.0765 -0.0950 0.0245 0.0222 63 N45 2px -0.2046 0.2671 -0.0017 0.4073 0.2355 -0.0120 0.7556 -1.1281 0.4245 0.5389 64 N45 2py 0.0432 -0.0262 -0.0752 0.0011 -0.0455 -0.0657 -0.0160 0.0147 -0.0041 0.0159 65 N45 2py -0.0080 -0.1266 -0.1999 0.2372 -0.1322 -0.7665 0.0656 -0.0168 0.0315 0.2777 66 N45 2pz 0.0901 0.0276 -0.1959 0.0063 -0.0084 -0.0029 0.0395 0.0169 0.0789 0.0283 67 N45 2pz 0.2987 0.0718 -1.2448 0.0665 -0.5426 0.7616 0.2931 -0.3496 0.4640 0.2741 68 N6 2py 0.0144 0.0569 -0.0328 0.0711 0.0346 0.0137 -0.0661 0.0792 -0.0019 -0.0153 69 N6 2py 0.1625 0.2674 -0.0144 0.1920 0.3545 -0.0624 -0.5916 0.9261 -0.2870 -0.3380 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2767 0.3550 0.7220 0.7894 0.8707 0.9999 1.1217 1.2023 1.2140 1.2304 1 FE1 2py -0.0019 -0.0183 0.0053 0.0169 0.0089 -0.0015 0.0022 0.0062 0.0025 -0.0019 2 FE1 2py -0.0140 -0.1337 0.0393 0.1268 0.0671 -0.0114 0.0165 0.0467 0.0195 -0.0147 3 FE1 2py 0.0011 -0.1394 -0.0181 -0.0727 -0.0217 0.0088 -0.0075 -0.0259 -0.0209 0.0128 4 FE1 2py -0.8617 2.3017 0.3384 0.2531 -0.1572 -0.1737 0.1899 -0.2994 0.2580 -0.0599 5 FE1 2py 0.3347 1.1947 -0.3873 -0.5353 -0.2907 0.2191 -0.0870 0.2850 -0.3167 0.0919 6 FE1 3d2- 0.0394 0.0120 -0.0519 -0.0107 -0.0866 0.4618 0.1981 -0.0796 0.1074 -0.0385 7 FE1 3d2- 0.0339 0.0195 0.1208 0.1760 0.2420 -0.9838 -0.4460 0.1454 -0.2116 0.0766 8 FE1 3d2- -0.9232 -0.7948 0.2206 -0.2166 -0.4234 1.2334 0.4889 0.0550 -0.2355 0.1176 9 FE1 3d1- 0.0363 0.0091 -0.0377 -0.1935 0.0621 -0.2800 -0.0201 -0.1680 0.2049 -0.0796 10 FE1 3d1- 0.0231 0.0506 0.1266 0.5815 -0.0290 0.5507 0.0175 0.3308 -0.4507 0.1775 11 FE1 3d1- 0.0660 -2.2515 -0.4506 -0.7810 -0.1414 -0.7212 -0.1776 0.0670 0.2252 -0.1444 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0003 13 FE1 4f2- -0.0018 -0.0038 -0.0008 -0.0009 -0.0015 0.0015 -0.0010 -0.0005 -0.0019 0.0010 14 FE1 4f1- -0.0001 -0.0029 0.0006 -0.0025 0.0014 -0.0002 0.0014 0.0012 -0.0017 0.0005 15 FE2 2py -0.0138 0.0134 -0.0188 0.0053 0.0062 -0.0057 0.0025 0.0067 0.0009 -0.0012 16 FE2 2py -0.1023 0.0995 -0.1423 0.0399 0.0471 -0.0432 0.0195 0.0516 0.0072 -0.0091 17 FE2 2py -0.0665 0.0750 0.0918 -0.0270 -0.0328 0.0206 -0.0369 -0.0513 0.0078 0.0053 18 FE2 2py 0.6935 -2.1340 -0.3972 -0.1803 0.0772 0.1509 0.5121 -0.0128 0.0834 -0.0366 19 FE2 2py 1.0153 -0.7981 0.6711 0.0772 -0.3471 0.1175 -0.2767 -0.1103 -0.3119 0.0882 20 FE2 3d2- 0.0412 0.0186 0.0270 0.1188 -0.4188 -0.1997 0.2510 0.1155 -0.0119 -0.0167 21 FE2 3d2- 0.0171 -0.0154 -0.2064 -0.2113 1.0227 0.4521 -0.6037 -0.2883 0.0525 0.0378 22 FE2 3d2- -1.2242 0.0387 0.1272 0.0012 -1.4904 -0.3570 0.1906 0.6312 0.3692 -0.2559 23 FE2 3d1- -0.0289 -0.0193 -0.1850 0.1222 -0.2607 0.0368 -0.3782 -0.1253 0.1742 -0.0501 24 FE2 3d1- -0.0382 0.0570 0.6134 -0.3339 0.5284 -0.0536 0.9180 0.3012 -0.4496 0.1295 25 FE2 3d1- 1.2535 -1.8947 -0.9536 0.2151 -0.6791 -0.2512 -0.2105 0.2893 0.5381 -0.2790 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0009 0.0017 0.0039 27 FE2 4f2- 0.0034 -0.0018 -0.0015 -0.0005 0.0018 -0.0010 0.0028 0.0026 0.0017 -0.0012 28 FE2 4f1- -0.0020 0.0024 0.0019 -0.0016 0.0000 -0.0017 -0.0026 -0.0015 0.0019 -0.0010 29 H23 1s -0.0197 -0.0048 -0.1315 0.2610 0.0742 0.0560 -0.6773 0.8620 -0.8919 0.1865 30 H23 1s -1.0538 -0.3854 0.1430 -0.3200 0.3469 -0.4116 1.7988 -1.7758 2.0195 -0.4926 31 O1 2py -0.0255 -0.0042 -0.0819 0.1720 -0.0980 0.1037 0.0318 -0.0037 -0.0503 -0.0315 32 O1 2py -0.0051 -0.0077 0.0816 -0.1830 0.0675 -0.0984 -0.0717 -0.0413 0.0293 0.0763 33 O1 2py 0.0724 -0.0146 -0.2087 0.2253 0.9407 -0.4438 -0.0732 -0.2577 0.1528 -0.2246 34 O1 3d2- -0.0118 -0.0061 -0.0126 0.0301 -0.0509 0.0399 0.0002 0.0050 0.0086 -0.0064 35 O1 3d1- -0.0026 0.0091 -0.0219 -0.0064 -0.0277 -0.0498 -0.0126 0.0002 -0.0009 -0.0183 36 O23 1s -0.1128 -0.0532 -0.0176 0.0249 0.0050 0.0238 -0.2407 0.0545 -0.1080 0.0372 37 O23 1s 1.7940 0.7006 -0.2469 0.3567 0.1722 -0.0349 -0.1102 0.1989 -0.2805 0.0492 38 O23 2px -0.0046 -0.0064 0.1104 -0.2020 0.1155 -0.1302 -0.0173 0.0599 -0.1629 -0.0636 39 O23 2px -0.0045 0.0425 -0.0172 0.0628 -0.0755 0.0448 0.3991 0.0275 0.2547 0.0477 40 O23 2px -1.7056 -0.6671 0.2025 -0.1967 -0.7786 0.2494 0.8802 -0.3806 0.5056 -0.4597 41 O23 2py -0.0681 -0.0421 0.0324 -0.0203 0.0006 -0.0254 0.0388 0.1286 -0.2260 0.0996 42 O23 2py -0.0171 0.0335 0.1229 -0.2342 -0.0017 -0.1058 0.5442 -0.0863 0.2752 -0.1825 43 O23 2py -2.8017 -0.9516 -0.0438 0.0819 0.5679 -0.4737 1.3745 -1.0329 1.5926 -0.2588 44 O23 2pz -0.1080 0.2529 -0.0888 -0.0558 0.0428 0.1487 -0.1220 -0.1579 0.0860 -0.0315 45 O23 2pz -0.3087 0.8316 -0.0751 -0.0270 -0.0482 0.0030 -0.2851 -0.1717 0.3358 -0.0893 46 O23 2pz -0.4807 1.0824 -0.8043 -0.2965 -0.6908 -0.9770 -0.1100 0.3815 0.1819 -0.2075 47 O23 3d2- 0.0059 0.0035 -0.0320 0.0664 -0.0236 0.0409 -0.1119 0.1233 -0.1001 0.0234 48 O23 3d1- 0.0029 -0.0071 0.0240 0.0161 -0.0162 -0.0507 0.0678 0.0807 -0.0709 0.0376 49 O23 3d0 -0.0129 -0.0064 0.0073 -0.0188 0.0507 -0.0364 0.0026 -0.0648 0.0728 -0.0153 50 O23 3d1+ 0.0043 -0.0142 0.0386 0.0165 0.0216 0.0266 0.0535 0.0381 -0.0593 -0.0103 51 O23 3d2+ -0.0166 -0.0074 0.0044 -0.0044 -0.0429 0.0210 0.0645 -0.0635 0.0703 -0.0095 52 N12 1s 0.0415 0.0845 0.0436 0.1399 0.0571 -0.0182 0.0012 -0.0206 0.0269 -0.0087 53 N12 2px 0.0470 0.0293 -0.1493 -0.4582 -0.1766 -0.0835 -0.1080 0.2850 0.0613 0.2159 54 N12 2px 0.0801 -0.0123 0.1316 0.4904 0.2148 -0.3890 -0.0566 -0.2140 0.1202 -0.1710 55 N12 2py 0.0201 0.0664 -0.1801 -0.5531 -0.2708 0.0434 -0.0581 0.1602 -0.3024 -0.0454 56 N12 2py -0.4783 -0.1205 0.4531 1.1653 0.3228 -0.2327 0.0005 -0.1021 0.2143 0.0117 57 N12 2pz 0.0962 0.0985 -0.2157 -0.5071 -0.1784 0.1949 -0.0045 0.0184 -0.2491 0.1085 58 N12 2pz -0.2880 0.5816 0.4345 0.9869 0.3413 0.0310 0.0673 -0.1259 0.1651 -0.0369 59 N3 2py -0.0293 0.0158 0.0396 0.1180 0.0198 0.0861 0.0563 -0.1031 -0.0621 0.1806 60 N3 2py -0.3088 -0.0260 0.1158 0.1623 -0.0222 0.2250 0.0547 0.0990 -0.0700 -0.0501 61 N45 1s 0.0817 -0.0518 -0.1423 0.0335 0.0450 -0.0187 0.0281 0.0122 0.0144 -0.0042 62 N45 2px 0.0618 0.0220 0.4807 -0.1305 -0.0555 0.1696 -0.2642 0.3467 0.1041 -1.1225 63 N45 2px 0.0439 0.1625 -0.5058 0.0538 0.5365 0.0605 0.1244 -0.4579 -0.0789 0.9035 64 N45 2py 0.0621 -0.0450 0.5676 -0.1380 -0.1987 0.2016 -0.3279 0.0353 0.0911 0.4231 65 N45 2py -0.4688 -0.1251 -1.2345 0.2078 0.3884 -0.0004 0.0693 -0.0744 0.1843 -0.3782 66 N45 2pz -0.1452 0.0305 -0.5445 0.0579 0.2235 -0.0052 0.3070 0.6340 0.1905 -0.2974 67 N45 2pz -0.0731 0.6012 1.1103 -0.1856 -0.1058 0.1111 -0.1455 -0.5126 -0.4497 0.3494 68 N6 2py -0.0169 -0.0316 -0.1333 0.0434 -0.0524 -0.0515 0.0600 -0.5197 -0.6288 -0.3242 69 N6 2py -0.2608 -0.1778 -0.1723 0.0544 -0.2673 -0.0497 -0.0723 0.5439 0.6084 0.1844 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2600 1.2654 1.2865 1.2966 1.3117 1.3197 1.3358 1.4290 1.4642 2.2216 1 FE1 2py 0.0002 -0.0004 -0.0065 -0.0020 -0.0003 0.0056 0.0048 0.0386 0.0051 -0.0443 2 FE1 2py 0.0012 -0.0032 -0.0496 -0.0153 -0.0019 0.0429 0.0368 0.2965 0.0389 -0.3514 3 FE1 2py 0.0044 0.0063 0.0481 0.0278 0.0020 -0.0595 -0.0132 -0.2610 0.0170 0.4352 4 FE1 2py -0.0464 -0.0358 -0.0654 -0.0661 0.0265 0.2723 -0.1326 0.5767 -1.1366 -0.9629 5 FE1 2py 0.0342 0.0536 0.0229 -0.3187 -0.1459 -0.2318 -0.1937 0.0775 0.1488 -0.2834 6 FE1 3d2- -0.0941 -0.0003 -0.2502 -0.0680 -0.0290 -0.0486 0.0674 0.0156 -0.0394 -0.0261 7 FE1 3d2- 0.1903 0.0008 0.6129 0.2067 0.0828 0.0866 -0.1505 -0.2602 0.1909 0.1137 8 FE1 3d2- 0.1751 -0.0787 -1.0053 0.3359 0.2442 0.3857 0.3897 0.3523 0.3384 0.1828 9 FE1 3d1- -0.2282 -0.0284 -0.1975 -0.2286 -0.0860 0.1113 0.0817 0.0529 0.0262 -0.0515 10 FE1 3d1- 0.4843 0.0734 0.4591 0.5687 0.1988 -0.3645 -0.1647 -0.4571 0.0661 0.2351 11 FE1 3d1- -0.3443 0.0173 0.4083 -0.5904 -0.3590 -0.1151 0.1370 -0.0082 0.6865 0.2786 12 FE1 4f3- -0.0004 0.0088 0.0004 -0.0010 0.0016 0.0011 0.0007 -0.0002 0.0004 -0.0004 13 FE1 4f2- 0.0007 -0.0008 0.0036 -0.0001 0.0002 0.0047 -0.0013 -0.0119 0.0091 0.0101 14 FE1 4f1- 0.0007 0.0004 0.0000 0.0007 0.0001 -0.0041 -0.0025 -0.0126 -0.0028 0.0103 15 FE2 2py -0.0012 0.0000 -0.0075 0.0009 0.0011 0.0059 0.0085 0.0447 0.0069 0.1155 16 FE2 2py -0.0089 -0.0001 -0.0581 0.0074 0.0085 0.0461 0.0656 0.3481 0.0541 0.9299 17 FE2 2py 0.0167 0.0038 0.0477 -0.0149 -0.0139 -0.0638 -0.0653 -0.3318 -0.1086 -1.1704 18 FE2 2py 0.0079 -0.0356 0.0937 0.1016 0.0661 0.2282 0.0956 0.4009 1.2864 1.2437 19 FE2 2py -0.3392 0.0109 -0.2294 0.0666 0.0199 -0.1321 0.1273 0.1757 -0.0964 0.3797 20 FE2 3d2- -0.0367 0.0064 -0.0283 -0.0459 -0.0356 -0.0441 0.0538 0.0099 0.0377 0.0608 21 FE2 3d2- 0.1298 -0.0138 0.0962 0.1119 0.0915 0.0913 -0.2018 -0.2002 -0.2462 -0.1583 22 FE2 3d2- -0.1462 -0.0545 0.1288 -0.6041 -0.3252 0.3599 0.3144 0.4386 -0.2277 -0.4875 23 FE2 3d1- -0.0122 0.0082 0.0546 0.0045 -0.0069 -0.0665 -0.0292 -0.0450 -0.0056 -0.0141 24 FE2 3d1- -0.0005 -0.0316 -0.1620 0.0257 0.0461 0.2673 0.1335 0.3830 0.2286 0.0520 25 FE2 3d1- -0.1557 -0.0218 0.4674 -0.2532 -0.1614 0.1189 0.0532 -0.0506 0.6761 0.3443 26 FE2 4f3- -0.0012 0.0088 0.0002 0.0003 -0.0004 0.0014 0.0000 -0.0001 0.0003 0.0010 27 FE2 4f2- 0.0004 0.0009 -0.0022 0.0006 -0.0007 -0.0057 0.0030 0.0108 0.0140 0.0132 28 FE2 4f1- -0.0034 0.0001 -0.0001 -0.0008 -0.0009 -0.0042 -0.0009 -0.0145 -0.0022 -0.0024 29 H23 1s -0.3231 -0.0029 -0.7596 -0.5513 -0.2438 0.0825 0.4206 0.4259 0.0754 -0.1642 30 H23 1s 0.4775 -0.0713 1.4690 1.1752 0.6541 0.4786 -0.9307 1.2667 0.1480 -0.3519 31 O1 2py 0.0439 -0.6814 0.0609 -0.0832 0.1484 0.6629 -0.0282 -0.1414 -0.0010 -0.0071 32 O1 2py -0.0485 0.9420 -0.0485 0.0940 -0.2216 -1.0795 0.0453 0.1292 -0.0139 0.0152 33 O1 2py 0.0330 -0.5914 0.3672 0.2720 0.0470 0.1808 -0.4035 -0.5525 -0.0669 0.0173 34 O1 3d2- 0.0122 0.0216 0.0025 0.0247 -0.0094 -0.0732 -0.0025 -0.0061 -0.0068 -0.1858 35 O1 3d1- -0.0018 0.0021 0.0116 -0.0144 0.0053 0.0039 -0.0001 0.0000 -0.0230 -0.4377 36 O23 1s 0.0385 0.0358 0.0652 0.0332 -0.0128 -0.1961 -0.0264 -0.1301 0.0041 0.2841 37 O23 1s -0.2549 0.0115 -0.2438 -0.2025 -0.0772 -0.0791 -0.0136 -0.3583 -0.0146 0.6689 38 O23 2px -0.0975 -0.8864 -0.1533 -0.1920 -0.0475 -0.9125 0.0860 -0.4817 -0.0829 0.1167 39 O23 2px -0.0678 1.1151 -0.0966 0.0767 0.0782 1.6214 0.0000 1.2328 0.2057 -0.3022 40 O23 2px 0.2592 -0.9761 0.0604 0.2710 -0.1613 -0.0194 0.0691 0.6628 0.0839 -0.1573 41 O23 2py -0.2338 0.5091 -0.2473 -0.2536 -0.1668 0.3172 0.0218 -1.1769 -0.1474 0.1906 42 O23 2py -0.0036 -0.7289 -0.1339 0.0330 0.1238 -0.0936 0.1697 2.4777 0.3358 -0.4868 43 O23 2py 0.2743 0.4288 0.8713 0.6934 0.5753 0.6821 -0.5413 -0.0457 -0.0278 -0.3082 44 O23 2pz -0.1863 -0.0080 -0.0471 0.1317 0.0427 -0.0196 0.2289 -0.2071 1.3829 0.0318 45 O23 2pz 0.0964 -0.0056 -0.2114 -0.4992 -0.1672 0.0703 -0.4134 0.3912 -2.7067 -0.5155 46 O23 2pz -0.5862 0.0148 0.9945 -0.1611 -0.2627 -0.0699 0.4655 -0.2177 0.7850 -1.1435 47 O23 3d2- -0.0123 -0.0066 -0.0735 -0.0354 -0.0069 -0.0098 0.0464 0.1100 0.0121 0.0448 48 O23 3d1- 0.0460 0.0014 0.0688 0.0499 0.0063 -0.0059 -0.0081 -0.0311 0.1722 -0.5223 49 O23 3d0 0.0412 -0.0051 0.0975 0.0684 0.0369 0.0258 -0.0600 -0.0951 -0.0134 0.2618 50 O23 3d1+ 0.0374 0.0062 0.0291 0.0285 0.0306 -0.0115 0.0025 -0.0184 0.1232 0.0273 51 O23 3d2+ 0.0205 -0.0069 0.0490 0.0340 0.0215 -0.0859 -0.0239 -0.0690 -0.0153 -0.0875 52 N12 1s -0.0109 0.0017 -0.0046 0.0159 0.0036 -0.0174 0.0093 -0.0202 -0.0124 0.0022 53 N12 2px 0.1052 -0.1923 -0.4246 0.9536 -0.5203 0.1731 -0.1119 -0.0456 -0.0506 -0.0196 54 N12 2px -0.0785 0.2296 0.6654 -0.7273 0.3535 -0.3308 -0.0089 -0.0533 -0.1789 0.0000 55 N12 2py 0.1652 0.1029 -0.0698 -0.3065 0.6285 -0.0316 -0.7512 0.0608 0.1550 0.0102 56 N12 2py -0.0139 -0.0901 0.2638 0.5321 -0.4028 -0.0756 0.7040 -0.2496 -0.2135 0.0027 57 N12 2pz 0.1136 0.0142 0.7892 -0.2377 -0.3354 0.0629 0.7003 0.0334 -0.0648 -0.0005 58 N12 2pz 0.0923 -0.0386 -0.6189 0.5121 0.4534 0.1339 -0.6282 -0.0623 -0.2822 -0.0683 59 N3 2py -0.0794 -0.0716 0.1859 -0.2712 -0.6686 -0.0122 -0.5663 0.0862 0.1406 0.0198 60 N3 2py 0.0984 0.0566 -0.3311 0.3539 0.5905 0.1400 0.5778 -0.0945 0.0316 0.0031 61 N45 1s 0.0139 0.0030 0.0094 0.0010 -0.0011 -0.0171 -0.0090 -0.0201 0.0051 -0.0013 62 N45 2px 0.1039 0.0376 0.0912 -0.0146 -0.2795 0.1116 -0.0758 -0.0167 0.0326 0.0428 63 N45 2px 0.0286 0.0599 -0.0845 0.2230 0.3569 -0.2888 -0.0182 -0.1384 0.1399 0.1309 64 N45 2py -0.8572 -0.0606 0.2769 0.1845 0.2628 0.0481 -0.0731 0.0892 -0.0982 0.0497 65 N45 2py 0.9027 0.0281 -0.1777 -0.1768 -0.2540 -0.1321 -0.0290 -0.2673 0.0897 -0.0671 66 N45 2pz -0.7423 -0.0084 0.3906 0.1687 0.0714 -0.0661 -0.1646 -0.0270 -0.0427 -0.0539 67 N45 2pz 0.5365 0.0321 -0.5975 -0.0790 -0.0313 -0.1060 0.1837 0.1079 -0.2825 -0.0436 68 N6 2py -0.2990 0.0238 -0.0107 0.2803 -0.0184 -0.0011 -0.0294 0.0601 -0.0688 -0.0051 69 N6 2py 0.2549 -0.0042 0.0442 -0.4491 -0.0687 0.1316 0.0602 -0.0193 -0.0850 -0.1624 Orbital 51 52 Energy 2.2365 2.2504 1 FE1 2py -0.0039 -0.0066 2 FE1 2py -0.0311 -0.0519 3 FE1 2py 0.0418 0.0578 4 FE1 2py -0.1821 0.0785 5 FE1 2py -0.0518 0.0206 6 FE1 3d2- -0.0168 0.0105 7 FE1 3d2- 0.0664 -0.0536 8 FE1 3d2- 0.1111 -0.1069 9 FE1 3d1- 0.0212 -0.0348 10 FE1 3d1- -0.0167 0.0526 11 FE1 3d1- 0.1441 -0.1655 12 FE1 4f3- -0.0043 -0.0032 13 FE1 4f2- 0.0075 -0.0082 14 FE1 4f1- 0.0035 -0.0036 15 FE2 2py 0.0142 -0.0035 16 FE2 2py 0.1144 -0.0282 17 FE2 2py -0.1414 0.0300 18 FE2 2py 0.0878 0.0919 19 FE2 2py 0.0208 0.0360 20 FE2 3d2- -0.0061 0.0127 21 FE2 3d2- 0.0324 -0.0589 22 FE2 3d2- 0.0444 -0.1330 23 FE2 3d1- -0.0241 0.0269 24 FE2 3d1- 0.0431 -0.0352 25 FE2 3d1- -0.0453 0.1352 26 FE2 4f3- -0.0047 -0.0034 27 FE2 4f2- -0.0055 0.0096 28 FE2 4f1- 0.0024 -0.0046 29 H23 1s 0.0026 -0.0086 30 H23 1s 0.2350 -0.3666 31 O1 2py 0.0082 0.0121 32 O1 2py 0.0140 -0.0376 33 O1 2py -0.1523 0.0116 34 O1 3d2- 0.7924 -0.0964 35 O1 3d1- -0.0144 0.0042 36 O23 1s -0.7519 1.0957 37 O23 1s -1.1141 1.6564 38 O23 2px 0.0411 -0.0247 39 O23 2px -0.0346 0.0459 40 O23 2px -0.0165 -0.3416 41 O23 2py 0.0391 -0.0559 42 O23 2py -0.0337 0.0099 43 O23 2py 0.2345 -0.1712 44 O23 2pz 0.0101 -0.0071 45 O23 2pz -0.0720 0.0040 46 O23 2pz -0.1108 -0.0456 47 O23 3d2- -0.0809 -0.8935 48 O23 3d1- -0.0749 -0.0527 49 O23 3d0 0.3612 -0.5402 50 O23 3d1+ 0.0402 0.0484 51 O23 3d2+ -0.6610 -0.7517 52 N12 1s 0.0009 -0.0010 53 N12 2px -0.0117 -0.0085 54 N12 2px 0.0058 0.0445 55 N12 2py 0.0168 -0.0119 56 N12 2py -0.0318 0.0142 57 N12 2pz 0.0163 -0.0261 58 N12 2pz -0.0729 0.1022 59 N3 2py 0.0004 -0.0105 60 N3 2py 0.0324 0.0045 61 N45 1s 0.0012 -0.0020 62 N45 2px -0.0050 -0.0125 63 N45 2px 0.0209 0.0573 64 N45 2py 0.0231 -0.0110 65 N45 2py -0.0405 0.0061 66 N45 2pz -0.0225 0.0253 67 N45 2pz 0.0473 -0.0844 68 N6 2py -0.0047 -0.0101 69 N6 2py 0.0201 -0.0035 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.126948 0.016116 1829 u2du20 2du0 -0.050907 0.002591 1858 u2du20 udud -0.576138 0.331935 1860 u2du20 uudd -0.202328 0.040937 1869 u2du20 0du2 0.057913 0.003354 2062 2uud20 udud 0.073047 0.005336 2113 u2ud20 udud -0.332844 0.110785 2115 u2ud20 uudd -0.116932 0.013673 2470 uud220 udud 0.404911 0.163953 2472 uud220 uudd 0.142207 0.020223 3114 u2dudu d2u0 -0.141736 0.020089 3116 u2dudu u2d0 0.081826 0.006695 3289 u2uddu d2u0 -0.081739 0.006681 3534 uud2du d2u0 0.099569 0.009914 3536 uud2du u2d0 -0.057482 0.003304 4480 2uuu20 ddud -0.052042 0.002708 4502 u2uu20 ddud 0.236678 0.056017 4505 u2uu20 dudd 0.084493 0.007139 4506 u2uu20 uddd 0.192802 0.037173 4546 uuu220 ddud 0.144717 0.020943 4549 uuu220 dudd 0.051666 0.002669 4550 uuu220 uddd 0.117887 0.013897 4686 u22u0d udud 0.055347 0.003063 5120 u2duud d2u0 0.081838 0.006697 5124 u2duuu d2d0 -0.066831 0.004466 5732 uud2ud d2u0 -0.057592 0.003317 5936 u2uudd d2u0 0.066820 0.004465 5940 u2uudu d2d0 -0.054542 0.002975 7132 u2du02 udud 0.076508 0.005854 7744 uud202 udud -0.053803 0.002895 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16910.5020925.32 Integral section 0.00 0.00 Orbital transfm. 18.42 18.51 3-part. density 1142.23 1142.40 Integral section 0.82 1.90 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 504 496 Cond nr: .58E+09 .18E+09 CPU sec: 1362.8 1296.7 2659.5 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .33E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .16E+06 .11E+03 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .11E+10 .15E+09 CPU sec: 1389.3 1270.7 2660.0 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .34E+07 .58E+06 CPU sec: 3.1 2.3 5.4 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+03 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+03 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .11E+07 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 32. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.3 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.3 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2755.5 2569.9 5325.4 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917316 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007751-0.052102-0.014644-0.169911-0.149229-0.074555-0.246622-0.754365-1.469179 0.012342 2 -0.008138-0.052280-0.014832-0.169953-0.149487-0.074774-0.247139-0.754705-1.471308 0.003269 3 -0.008136-0.052266-0.014831-0.169972-0.149446-0.074772-0.247130-0.754649-1.471201 0.000712 4 -0.008146-0.052251-0.014824-0.169996-0.149427-0.074770-0.247112-0.754622-1.471148 0.000627 5 -0.008146-0.052256-0.014826-0.169990-0.149437-0.074771-0.247117-0.754635-1.471178 0.000050 6 -0.008146-0.052256-0.014826-0.169988-0.149437-0.074770-0.247116-0.754635-1.471175 0.000012 7 -0.008146-0.052256-0.014826-0.169988-0.149437-0.074770-0.247116-0.754635-1.471175 0.000003 8 -0.008146-0.052256-0.014826-0.169988-0.149437-0.074770-0.247116-0.754635-1.471175 0.000001 9 -0.008146-0.052256-0.014826-0.169988-0.149437-0.074770-0.247116-0.754635-1.471175 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00280918 -0.00533640 -0.00814558 VJTIP -0.00956391 -0.00407322 -0.01363713 VJTIM -0.00694484 -0.03167439 -0.03861922 ATVX -0.01031277 -0.00451338 -0.01482615 AIVX -0.10427108 -0.06571736 -0.16998844 VJAIP -0.04194639 -0.03785138 -0.07979777 VJAIM -0.03575904 -0.03387986 -0.06963890 BVATP -0.01468359 -0.00546725 -0.02015084 BVATM -0.01770941 -0.03691008 -0.05461948 BJATP -0.07896924 -0.03669228 -0.11566152 BJATM -0.08341668 -0.04803799 -0.13145467 BJAIP -0.30875286 -0.18038836 -0.48914122 BJAIM -0.12663510 -0.13885908 -0.26549418 Summed: -0.84177407 -0.62940102 -1.47117509 Reference energy: -303.5121925100 E2 (Non-variational): -1.4711750940 Shift correction: -0.0266914067 E2 (Variational): -1.4978665007 Total energy: -305.0100590107 Residual norm: 0.0000000939 Reference weight: 0.73173 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0895964714 One Inactive Excited: -0.4252502029 Two Inactive Excited: -0.9563284197 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.01251791 -0.00001556 0.00000129 0.00000000 VJTU 1 Mu1.0002 In1.007 0.05249194 -0.00003796 0.00001084 0.00000000 VJTU 1 Mu1.0003 In1.007 0.11276299 0.00002613 -0.00001533 0.00000000 VJTU 1 Mu1.0004 In1.007 0.15247163 0.00016077 -0.00013313 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.17872486 0.00003794 -0.00003548 0.00000000 VJTU 1 Mu1.0006 In1.007 0.22952591 -0.00001316 0.00001800 0.00000000 VJTU 1 Mu1.0007 In1.007 0.23368527 -0.00001835 0.00001414 0.00000000 VJTU 1 Mu1.0008 In1.007 0.24693836 0.00000061 0.00000095 0.00000000 VJTU 1 Mu1.0009 In1.007 0.26241341 0.00001756 -0.00000813 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26925823 -0.00002870 -0.00002026 0.00000000 VJTU 1 Mu1.0011 In1.007 0.28294292 -0.00004159 0.00007021 0.00000000 VJTU 1 Mu1.0012 In1.007 0.28632607 0.00023586 -0.00025342 -0.00000006 VJTU 1 Mu1.0013 In1.007 0.28839003 -0.00001810 0.00001646 0.00000000 VJTU 1 Mu1.0014 In1.007 0.29196865 -0.00000398 0.00001605 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.01109061 0.00000897 0.00000066 0.00000000 VJTU 1 Mu1.0002 In1.008 0.02888342 -0.00003680 0.00000613 0.00000000 VJTU 1 Mu1.0003 In1.008 0.08915447 0.00000948 -0.00000525 0.00000000 VJTU 1 Mu1.0004 In1.008 0.12886312 0.00013406 -0.00011178 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.15511634 0.00003367 -0.00003539 0.00000000 VJTU 1 Mu1.0006 In1.008 0.20591739 -0.00001531 0.00002262 0.00000000 VJTU 1 Mu1.0007 In1.008 0.21007675 -0.00003109 0.00003406 0.00000000 VJTU 1 Mu1.0008 In1.008 0.22332984 0.00002358 -0.00001197 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23880489 -0.00000212 -0.00000071 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24564971 0.00008336 -0.00006390 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.25933440 0.00001839 -0.00002105 0.00000000 VJTU 1 Mu1.0012 In1.008 0.26271756 0.00011847 -0.00009271 -0.00000001 VJTU 1 Mu1.0013 In1.008 0.26478151 -0.00000937 -0.00001106 0.00000000 VJTU 1 Mu1.0014 In1.008 0.26836014 0.00001672 -0.00000860 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27919960 -0.00002336 0.00002395 0.00000000 VJTU 1 Mu1.0016 In1.008 0.29307723 0.00003767 -0.00005289 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29629741 0.00012519 -0.00024991 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.57274251 0.00006097 0.00007039 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.53276848 0.00022420 0.00026186 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.47249743 -0.00014022 -0.00019578 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.43278879 -0.00080289 -0.00103077 0.00000083 VJTU 1 Mu1.0005 In1.009 -0.40653556 -0.00022951 -0.00027556 0.00000006 VJTU 1 Mu1.0006 In1.009 -0.35573451 0.00001363 0.00007909 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.35157515 0.00003240 0.00020883 0.00000001 VJTU 1 Mu1.0008 In1.009 -0.33832206 -0.00006429 -0.00003740 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32284701 -0.00000324 0.00000138 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31600219 -0.00007479 -0.00008367 0.00000001 VJTU 1 Mu1.0011 In1.009 -0.30231750 -0.00007622 -0.00014174 0.00000001 VJTU 1 Mu1.0012 In1.009 -0.29893435 -0.00060489 -0.00050877 0.00000031 VJTU 1 Mu1.0013 In1.009 -0.29687039 0.00015234 0.00032710 0.00000005 VJTU 1 Mu1.0014 In1.009 -0.29329177 -0.00008561 -0.00009548 0.00000001 VJTU 1 Mu1.0015 In1.009 -0.28245230 -0.00005883 -0.00005621 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.26857467 0.00002481 0.00000409 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26535449 -0.00011045 -0.00013455 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25663986 -0.00006318 0.00006500 0.00000000 VJTU 1 Mu1.0019 In1.009 -0.25281830 0.00009757 0.00010854 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24172190 -0.00006282 -0.00006962 0.00000000 VJTU 1 Mu1.0021 In1.009 -0.23889129 -0.00002505 0.00002749 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23574781 -0.00005007 0.00001647 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23537701 0.00017876 -0.00004381 -0.00000001 VJTU 1 Mu1.0024 In1.009 -0.23230758 0.00000309 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0.00012928 0.00000001 VJTIP 2 Mu2.0004 In2.005 In1.013 -0.32472386 -0.00005099 -0.00006088 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.013 -0.25848289 -0.00003393 -0.00004150 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.013 -0.21013652 -0.00006729 -0.00014944 0.00000001 VJTIP 2 Mu2.0007 In2.005 In1.013 0.01146784 0.00017213 -0.00001265 0.00000000 VJTIP 2 Mu2.0008 In2.005 In1.013 0.09093191 -0.00015909 0.00009353 -0.00000001 VJTIP 2 Mu2.0009 In2.005 In1.013 0.15447309 0.00081564 -0.00078917 -0.00000064 VJTIP 2 Mu2.0010 In2.005 In1.013 0.17630298 -0.00028888 0.00033040 -0.00000010 VJTIP 2 Mu2.0011 In2.005 In1.013 0.25227686 -0.00006418 0.00013051 -0.00000001 VJTIP 2 Mu2.0012 In2.005 In1.013 0.29881689 -0.00071584 0.00099466 -0.00000071 VJTIP 2 Mu2.0001 In2.005 In1.014 -0.49946574 0.00013027 0.00023947 0.00000003 VJTIP 2 Mu2.0002 In2.005 In1.014 -0.45074893 0.00001127 0.00001006 0.00000000 VJTIP 2 Mu2.0003 In2.005 In1.014 -0.40638882 -0.00013121 -0.00014005 0.00000002 VJTIP 2 Mu2.0004 In2.005 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0.00000002 VJTIP 2 Mu2.0004 In2.005 In1.015 -0.36839189 0.00004285 0.00002516 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.015 -0.30215093 0.00007818 0.00004057 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.015 -0.25380456 -0.00020068 -0.00026340 0.00000005 VJTIP 2 Mu2.0007 In2.005 In1.015 -0.03220019 0.00062439 0.00010487 0.00000007 VJTIP 2 Mu2.0008 In2.005 In1.015 0.04726388 -0.00027656 0.00007175 -0.00000002 VJTIP 2 Mu2.0009 In2.005 In1.015 0.11080506 0.00077182 -0.00036930 -0.00000029 VJTIP 2 Mu2.0010 In2.005 In1.015 0.13263495 -0.00030031 0.00015807 -0.00000005 VJTIP 2 Mu2.0011 In2.005 In1.015 0.20860883 0.00002629 0.00000224 0.00000000 VJTIP 2 Mu2.0012 In2.005 In1.015 0.25514886 0.00001214 -0.00022666 0.00000000 VJTIP 2 Mu2.0013 In2.005 In1.015 0.27801037 -0.00006576 -0.00013060 0.00000001 VJTIP 2 Mu2.0001 In2.005 In1.016 -0.54118640 -0.00009604 -0.00016789 0.00000002 VJTIP 2 Mu2.0002 In2.005 In1.016 -0.49246960 0.00002193 -0.00003135 0.00000000 VJTIP 2 Mu2.0003 In2.005 In1.016 -0.44810948 0.00025462 0.00039832 0.00000010 VJTIP 2 Mu2.0004 In2.005 In1.016 -0.39834352 0.00009328 0.00010192 0.00000001 VJTIP 2 Mu2.0005 In2.005 In1.016 -0.33210256 0.00006976 0.00009186 0.00000001 VJTIP 2 Mu2.0006 In2.005 In1.016 -0.28375619 -0.00041058 -0.00063531 0.00000026 VJTIP 2 Mu2.0007 In2.005 In1.016 -0.06215183 -0.00011673 -0.00003548 0.00000000 VJTIP 2 Mu2.0008 In2.005 In1.016 0.01731224 -0.00054164 0.00004594 -0.00000002 VJTIP 2 Mu2.0009 In2.005 In1.016 0.08085342 0.00138016 -0.00046888 -0.00000065 VJTIP 2 Mu2.0010 In2.005 In1.016 0.10268331 -0.00054419 0.00024208 -0.00000013 VJTIP 2 Mu2.0011 In2.005 In1.016 0.17865720 0.00007096 0.00000531 0.00000000 VJTIP 2 Mu2.0012 In2.005 In1.016 0.22519722 0.00009306 -0.00033115 -0.00000003 VJTIP 2 Mu2.0013 In2.005 In1.016 0.24805873 -0.00069261 0.00077810 -0.00000054 VJTIP 2 Mu2.0014 In2.005 In1.016 0.28102139 0.00021211 -0.00066328 -0.00000014 VJTIP 2 Mu2.0015 In2.005 In1.016 0.29094765 0.00013591 -0.00006967 -0.00000001 VJTIP 2 Mu2.0001 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0.13292750 0.00002400 -0.00003934 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.009 0.21239157 -0.00001092 -0.00003805 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.009 0.27593275 -0.00006584 0.00026757 -0.00000002 VJTIP 2 Mu2.0010 In2.006 In1.009 0.29776264 -0.00000158 -0.00003219 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.010 -0.42350525 0.00016509 0.00025613 0.00000004 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.37478844 -0.00063313 -0.00089366 0.00000057 VJTIP 2 Mu2.0003 In2.006 In1.010 -0.33042833 -0.00010994 -0.00016572 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.010 -0.28066237 0.00025515 0.00031498 0.00000008 VJTIP 2 Mu2.0005 In2.006 In1.010 -0.21442141 -0.00069486 -0.00076024 0.00000053 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.16607504 0.00045726 0.00036414 0.00000017 VJTIP 2 Mu2.0007 In2.006 In1.010 0.05552932 0.00033620 -0.00010487 -0.00000004 VJTIP 2 Mu2.0008 In2.006 In1.010 0.13499339 0.00009428 -0.00006270 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.010 0.19853458 -0.00102664 0.00088485 -0.00000091 VJTIP 2 Mu2.0010 In2.006 In1.010 0.22036447 0.00040217 -0.00031769 -0.00000013 VJTIP 2 Mu2.0011 In2.006 In1.010 0.29633835 -0.00008260 -0.00022663 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.43719855 -0.00001967 0.00005385 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.38848174 0.00024811 0.00034149 0.00000008 VJTIP 2 Mu2.0003 In2.006 In1.011 -0.34412163 0.00029282 0.00026216 0.00000008 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.29435567 -0.00078914 -0.00097602 0.00000077 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.22811471 -0.00009104 -0.00009864 0.00000001 VJTIP 2 Mu2.0006 In2.006 In1.011 -0.17976834 0.00047984 0.00046487 0.00000022 VJTIP 2 Mu2.0007 In2.006 In1.011 0.04183602 -0.00056185 0.00014017 -0.00000008 VJTIP 2 Mu2.0008 In2.006 In1.011 0.12130009 -0.00013354 0.00008332 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.011 0.18484128 0.00059692 -0.00042463 -0.00000025 VJTIP 2 Mu2.0010 In2.006 In1.011 0.20667116 -0.00025611 0.00019742 -0.00000005 VJTIP 2 Mu2.0011 In2.006 In1.011 0.28264505 0.00009263 0.00011230 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.012 -0.50657938 0.00009045 0.00016047 0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.012 -0.45786258 -0.00037339 -0.00053401 0.00000020 VJTIP 2 Mu2.0003 In2.006 In1.012 -0.41350247 0.00022761 0.00025543 0.00000006 VJTIP 2 Mu2.0004 In2.006 In1.012 -0.36373651 -0.00037811 -0.00051103 0.00000019 VJTIP 2 Mu2.0005 In2.006 In1.012 -0.29749555 -0.00038073 -0.00044446 0.00000017 VJTIP 2 Mu2.0006 In2.006 In1.012 -0.24914917 0.00048886 0.00051918 0.00000025 VJTIP 2 Mu2.0007 In2.006 In1.012 -0.02754481 -0.00017585 -0.00003257 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.012 0.05191926 -0.00032746 0.00010732 -0.00000004 VJTIP 2 Mu2.0009 In2.006 In1.012 0.11546044 0.00124585 -0.00085957 -0.00000107 VJTIP 2 Mu2.0010 In2.006 In1.012 0.13729033 -0.00047539 0.00042379 -0.00000020 VJTIP 2 Mu2.0011 In2.006 In1.012 0.21326421 -0.00000187 -0.00005890 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 0.25980424 -0.00032867 0.00040669 -0.00000013 VJTIP 2 Mu2.0013 In2.006 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VJTIP 2 Mu2.0013 In2.006 In1.013 0.27185153 -0.00396856 0.00511025 -0.00002028 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.54929260 0.00032385 0.00053468 0.00000017 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.50057580 -0.00013032 -0.00020833 0.00000003 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.45621569 0.00046560 0.00057654 0.00000027 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.40644973 -0.00092100 -0.00127849 0.00000118 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.34020876 0.00045806 0.00070407 0.00000032 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.29186239 0.00086405 0.00105544 0.00000091 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.07025803 -0.00134902 -0.00054129 0.00000073 VJTIP 2 Mu2.0008 In2.006 In1.014 0.00920604 0.00017317 -0.00000740 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 0.07274722 -0.00023232 0.00004795 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 0.09457711 0.00009262 0.00011211 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.014 0.17055099 -0.00004540 -0.00003458 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 0.21709102 -0.00019161 0.00028102 -0.00000005 VJTIP 2 Mu2.0013 In2.006 In1.014 0.23995253 0.00160943 -0.00178549 -0.00000287 VJTIP 2 Mu2.0014 In2.006 In1.014 0.27291519 -0.00024654 -0.00011214 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28284145 0.00009729 0.00001375 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56106163 -0.00022150 -0.00029301 0.00000006 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51234483 0.00009611 0.00008600 0.00000001 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.46798471 -0.00012836 -0.00017900 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.41821875 -0.00035900 -0.00040128 0.00000014 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35197779 -0.00086609 -0.00124294 0.00000108 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30363142 0.00039679 0.00039225 0.00000016 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.08202706 0.00059296 0.00026745 0.00000016 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.00256299 -0.00017550 -0.00000232 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.06097819 0.00014004 -0.00000361 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08280808 -0.00006261 -0.00003801 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.15878197 0.00003378 -0.00008810 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.20532199 -0.00010603 0.00003181 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.015 0.22818350 0.00088594 -0.00114081 -0.00000101 VJTIP 2 Mu2.0014 In2.006 In1.015 0.26114616 -0.00005958 0.00014013 -0.00000001 VJTIP 2 Mu2.0015 In2.006 In1.015 0.27107242 -0.00000993 -0.00001934 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.59101326 -0.00029072 -0.00036202 0.00000011 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54229646 0.00038904 0.00041783 0.00000016 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.49793635 0.00035734 0.00043279 0.00000015 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.44817039 -0.00002751 -0.00003690 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.38192943 -0.00135260 -0.00188669 0.00000255 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33358305 0.00051545 0.00050973 0.00000026 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.11197869 0.00003329 0.00000379 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.03251462 -0.00037541 -0.00006752 0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.016 0.03102656 0.00072213 -0.00010878 -0.00000008 VJTIP 2 Mu2.0010 In2.006 In1.016 0.05285645 -0.00026750 0.00007957 -0.00000002 VJTIP 2 Mu2.0011 In2.006 In1.016 0.12883033 0.00000726 -0.00009696 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.17537036 -0.00040419 0.00031927 -0.00000013 VJTIP 2 Mu2.0013 In2.006 In1.016 0.19823187 0.00317418 -0.00354853 -0.00001126 VJTIP 2 Mu2.0014 In2.006 In1.016 0.23119452 -0.00039319 0.00030504 -0.00000012 VJTIP 2 Mu2.0015 In2.006 In1.016 0.24112078 0.00024649 -0.00025477 -0.00000006 VJTIP 2 Mu2.0016 In2.006 In1.016 0.28966410 -0.00003742 0.00000979 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60368033 0.00018301 0.00025822 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55496352 -0.00031512 -0.00029031 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.51060341 0.00063568 0.00079776 0.00000051 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.46083745 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In2.007 In1.007 0.23190109 -0.00034448 0.00043921 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28061789 0.00121704 -0.00168158 -0.00000205 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20829257 0.00018078 -0.00021021 -0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25700938 -0.00053250 0.00071010 -0.00000038 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35335933 0.00015225 0.00018454 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30464253 -0.00081450 -0.00096640 0.00000079 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.26028241 0.00000954 -0.00003191 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.21051645 0.00054665 0.00060068 0.00000033 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14427549 0.00002255 0.00000629 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09592912 0.00031915 0.00018170 0.00000006 VJTIP 2 Mu2.0007 In2.007 In1.009 0.12567524 0.00009276 0.00000567 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.20513931 0.00041240 -0.00039588 -0.00000016 VJTIP 2 Mu2.0009 In2.007 In1.009 0.26868049 -0.00157319 0.00172193 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Mu2.0003 In2.007 In1.012 -0.42075473 -0.00026862 -0.00035619 0.00000010 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.37098876 0.00071869 0.00099560 0.00000072 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30474780 0.00003592 0.00000055 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25640143 -0.00059152 -0.00065279 0.00000039 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.03479707 0.00051185 0.00011265 0.00000006 VJTIP 2 Mu2.0008 In2.007 In1.012 0.04466700 -0.00019507 0.00007300 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.012 0.10820818 0.00158342 -0.00120287 -0.00000190 VJTIP 2 Mu2.0010 In2.007 In1.012 0.13003807 -0.00061603 0.00058008 -0.00000036 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20601196 0.00004522 -0.00015236 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25255198 0.00016312 -0.00024135 -0.00000004 VJTIP 2 Mu2.0013 In2.007 In1.012 0.27541349 -0.00100792 0.00114263 -0.00000115 VJTIP 2 Mu2.0001 In2.007 In1.013 -0.52464585 0.00015635 0.00027342 0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.013 -0.47592905 -0.00040979 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In1.014 -0.55654486 -0.00012999 -0.00010444 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.50782806 0.00006547 0.00007735 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.46346794 -0.00108883 -0.00154719 0.00000168 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.41370198 0.00143036 0.00201239 0.00000288 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.34746102 -0.00051604 -0.00086791 0.00000045 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.29911465 -0.00041950 -0.00042558 0.00000018 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.07751029 0.00143131 0.00061895 0.00000089 VJTIP 2 Mu2.0008 In2.007 In1.014 0.00195378 0.00004100 -0.00000110 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.06549496 -0.00031691 0.00021181 -0.00000007 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08732485 0.00010846 -0.00002812 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.16329874 0.00004667 -0.00030624 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.014 0.20983876 0.00003625 -0.00053010 -0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.014 0.23270027 -0.00034299 0.00017647 -0.00000006 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26566293 -0.00000996 0.00041320 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27558919 -0.00026861 0.00024994 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56831389 0.00031012 0.00039534 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51959708 -0.00084648 -0.00110521 0.00000094 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47523697 -0.00045845 -0.00063811 0.00000029 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42547101 0.00135360 0.00182140 0.00000247 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.35923005 0.00040800 0.00063205 0.00000026 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31088368 -0.00022586 -0.00022365 0.00000005 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.08927932 -0.00046648 -0.00021244 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.00981525 -0.00001292 -0.00000319 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.05372594 0.00052251 -0.00023828 -0.00000012 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07555582 -0.00021852 0.00011680 -0.00000003 VJTIP 2 Mu2.0011 In2.007 In1.015 0.15152971 0.00003730 -0.00005005 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19806973 0.00010316 0.00020766 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.22093124 -0.00038328 0.00057547 -0.00000022 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25389390 0.00002321 -0.00004335 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26382016 -0.00046465 0.00049207 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.59826552 0.00049471 0.00067120 0.00000033 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.54954872 -0.00040095 -0.00055834 0.00000022 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50518861 0.00062894 0.00094763 0.00000060 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45542265 -0.00016167 -0.00028876 0.00000005 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.38918168 0.00036914 0.00052077 0.00000019 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34083531 -0.00056470 -0.00057632 0.00000033 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.11923095 0.00053865 0.00035497 0.00000019 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.03976688 0.00023271 0.00002756 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.02377430 0.00017497 -0.00009604 -0.00000002 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04560419 -0.00006615 0.00007232 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.016 0.12157807 -0.00003942 -0.00013093 0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.016 0.16811810 0.00017910 -0.00005827 -0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.016 0.19097961 -0.00153244 0.00159925 -0.00000245 VJTIP 2 Mu2.0014 In2.007 In1.016 0.22394227 0.00034122 -0.00019231 -0.00000007 VJTIP 2 Mu2.0015 In2.007 In1.016 0.23386853 0.00032661 -0.00057341 -0.00000019 VJTIP 2 Mu2.0016 In2.007 In1.016 0.28241184 -0.00030185 0.00048448 -0.00000015 VJTIP 2 Mu2.0001 In2.007 In1.017 -0.61093258 0.00018375 0.00021668 0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.017 -0.56221578 -0.00038829 -0.00041353 0.00000016 VJTIP 2 Mu2.0003 In2.007 In1.017 -0.51785567 -0.00048220 -0.00076298 0.00000037 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.46808971 0.00075172 0.00106993 0.00000080 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40184875 -0.00006268 -0.00010150 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35350237 -0.00102593 -0.00145496 0.00000149 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.13189801 0.00154400 0.00106620 0.00000165 VJTIP 2 Mu2.0008 In2.007 In1.017 -0.05243394 0.00014841 0.00003122 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.017 0.01110724 0.00011393 -0.00002380 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.017 0.03293713 -0.00004772 0.00001152 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.10891101 0.00000504 0.00012559 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.15545104 0.00011905 -0.00046011 -0.00000005 VJTIP 2 Mu2.0013 In2.007 In1.017 0.17831255 -0.00118152 0.00109706 -0.00000130 VJTIP 2 Mu2.0014 In2.007 In1.017 0.21127520 0.00019843 -0.00075738 -0.00000015 VJTIP 2 Mu2.0015 In2.007 In1.017 0.22120146 0.00006540 0.00004159 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.017 0.26974478 -0.00020731 0.00028056 -0.00000006 VJTIP 2 Mu2.0001 In2.008 In1.007 0.19545973 -0.00019026 0.00021954 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.007 0.24417653 0.00073291 -0.00095048 -0.00000070 VJTIP 2 Mu2.0003 In2.008 In1.007 0.28853664 0.00010031 -0.00013990 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.008 0.17185121 0.00018932 -0.00020913 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.008 0.22056801 -0.00040960 0.00050924 -0.00000021 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26492812 -0.00008116 0.00013396 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.38980069 0.00003694 0.00003106 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.34108389 -0.00038632 -0.00047020 0.00000018 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.29672378 -0.00007655 -0.00009025 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.24695782 0.00014154 0.00010825 0.00000002 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.18071686 0.00017593 0.00020835 0.00000004 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.13237048 0.00029928 0.00022844 0.00000007 VJTIP 2 Mu2.0007 In2.008 In1.009 0.08923388 0.00003676 -0.00001969 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 0.16869795 0.00008825 -0.00010507 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.009 0.23223913 -0.00048124 0.00063067 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.009 0.25406902 0.00016897 -0.00016340 -0.00000003 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.46719887 0.00016766 0.00021654 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.41848207 -0.00064523 -0.00090946 0.00000059 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.37412195 -0.00005765 -0.00008925 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.32435599 0.00004535 0.00009170 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.25811503 -0.00021397 -0.00028926 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.20976866 -0.00003832 -0.00006963 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 0.01183570 0.00015243 -0.00001066 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.09129977 0.00011235 -0.00005740 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.010 0.15484095 -0.00068128 0.00051959 -0.00000035 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17667084 0.00026118 -0.00023542 -0.00000006 VJTIP 2 Mu2.0011 In2.008 In1.010 0.25264473 -0.00004602 -0.00023414 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29918475 -0.00007953 -0.00003812 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48089217 -0.00002534 -0.00004540 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43217537 0.00003656 0.00007619 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38781525 0.00014805 0.00022562 0.00000003 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33804929 0.00009023 0.00002816 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27180833 -0.00003887 -0.00004564 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22346196 0.00017451 0.00020311 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.00185760 -0.00013307 -0.00000152 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.07760647 -0.00008953 0.00004164 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.14114765 0.00048984 -0.00034888 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16297754 -0.00020058 0.00021530 -0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23895143 0.00005799 0.00020770 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28549145 0.00010629 0.00003683 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55027300 0.00002950 0.00001416 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50155620 -0.00032460 -0.00047243 0.00000015 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45719609 0.00025078 0.00038786 0.00000010 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40743013 -0.00022414 -0.00032836 0.00000007 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34118917 -0.00020466 -0.00030839 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29284280 0.00003155 0.00002444 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.07123843 0.00001719 0.00000542 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 0.00822564 -0.00022757 0.00001250 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.07176682 0.00110599 -0.00051514 -0.00000057 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09359671 -0.00042740 0.00027731 -0.00000012 VJTIP 2 Mu2.0011 In2.008 In1.012 0.16957059 0.00001788 -0.00003042 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21611062 -0.00003626 0.00005277 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 0.23897213 0.00062509 -0.00074942 -0.00000047 VJTIP 2 Mu2.0014 In2.008 In1.012 0.27193478 0.00005097 -0.00010825 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28186104 -0.00009665 0.00014678 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56108722 0.00019702 0.00033876 0.00000007 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51237042 -0.00047972 -0.00071747 0.00000034 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.46801030 0.00004357 0.00004005 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.41824434 0.00001287 -0.00002313 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35200338 0.00029310 0.00045618 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30365701 0.00011862 0.00013401 0.00000002 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.08205265 0.00006408 0.00003273 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.00258858 -0.00013187 -0.00000234 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.06095260 0.00080612 -0.00032244 -0.00000026 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08278249 -0.00032858 0.00021448 -0.00000007 VJTIP 2 Mu2.0011 In2.008 In1.013 0.15875638 0.00006198 -0.00018427 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.20529640 0.00016555 -0.00020637 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.013 0.22815791 -0.00095082 0.00111583 -0.00000106 VJTIP 2 Mu2.0014 In2.008 In1.013 0.26112057 0.00030460 -0.00050833 -0.00000015 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27104683 -0.00016263 0.00024329 -0.00000004 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59298622 0.00007589 0.00019907 0.00000002 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54426942 -0.00019950 -0.00031563 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.49990931 0.00012556 0.00020987 0.00000003 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.45014335 -0.00017844 -0.00037469 0.00000007 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38390239 0.00006020 0.00008238 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33555601 -0.00000121 -0.00001215 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.11395165 -0.00032121 -0.00019472 0.00000006 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.03448758 0.00010521 0.00002202 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.02905360 -0.00026150 0.00004930 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.05088349 0.00011349 0.00003597 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.12685737 -0.00004666 0.00016773 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.17339740 -0.00007250 0.00025429 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 0.19625891 0.00038033 -0.00032419 -0.00000012 VJTIP 2 Mu2.0014 In2.008 In1.014 0.22922156 -0.00014124 0.00017387 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23914782 0.00002477 -0.00001563 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28769114 -0.00039771 0.00056338 -0.00000022 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60475525 0.00005833 0.00002614 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.55603845 -0.00046097 -0.00060226 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51167834 0.00005842 0.00007558 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46191238 -0.00103835 -0.00146662 0.00000152 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.39567141 -0.00018182 -0.00026760 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.34732504 0.00000043 -0.00001980 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.12572068 0.00017963 0.00011879 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.04625661 -0.00011781 -0.00003370 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.01728457 0.00037505 -0.00004088 -0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.015 0.03911446 -0.00014590 0.00001154 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.11508834 -0.00001713 -0.00008937 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.16162837 -0.00002611 -0.00007099 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.18448988 0.00014535 -0.00020131 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21745254 0.00002606 -0.00006070 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22737880 0.00002720 -0.00001405 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27592211 -0.00071622 0.00078245 -0.00000056 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.63470689 0.00016084 0.00020328 0.00000003 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.58599008 -0.00020993 -0.00033789 0.00000007 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.54162997 0.00004907 0.00005505 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.49186401 0.00109829 0.00156571 0.00000172 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.42562305 -0.00031422 -0.00046483 0.00000015 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.37727668 -0.00014589 -0.00023229 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.15567232 0.00009339 0.00006377 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.07620825 -0.00017052 -0.00007919 0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.01266706 0.00062514 0.00005080 0.00000003 VJTIP 2 Mu2.0010 In2.008 In1.016 0.00916283 -0.00025316 0.00001673 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.016 0.08513671 0.00002308 -0.00004220 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.13167673 -0.00006781 0.00004446 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.016 0.15453824 0.00067386 -0.00064888 -0.00000044 VJTIP 2 Mu2.0014 In2.008 In1.016 0.18750090 -0.00000984 -0.00002562 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19742716 0.00005108 -0.00004911 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.24597048 0.00051427 -0.00078144 -0.00000040 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.64737395 0.00008140 0.00009042 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.59865714 -0.00021960 -0.00018775 0.00000004 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.55429703 0.00024274 0.00036001 0.00000009 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.50453107 0.00062023 0.00074934 0.00000046 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.43829011 -0.00014014 -0.00021965 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.38994374 -0.00002210 -0.00000879 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.16833938 -0.00019822 -0.00016991 0.00000003 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.08887531 -0.00005585 -0.00003169 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.02533413 0.00035189 0.00005824 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.00350424 -0.00013836 -0.00000472 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.07246965 0.00002663 0.00012900 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.11900967 -0.00006762 0.00015683 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.017 0.14187118 0.00067766 -0.00055149 -0.00000037 VJTIP 2 Mu2.0014 In2.008 In1.017 0.17483384 -0.00005157 0.00016604 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.017 0.18476010 0.00001166 -0.00004343 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.23330341 0.00030722 -0.00041962 -0.00000013 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17393276 -0.00031161 0.00032742 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22264956 0.00117167 -0.00146142 -0.00000171 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26700968 -0.00000427 0.00001682 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15032424 0.00007859 -0.00006716 -0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19904105 -0.00007578 0.00007809 -0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24340116 -0.00037713 0.00047980 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29316712 0.00135113 -0.00190474 -0.00000257 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41132766 0.00025948 0.00033711 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36261086 -0.00074250 -0.00088054 0.00000065 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31825074 -0.00002406 -0.00002408 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26848478 -0.00082668 -0.00091075 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20224382 -0.00109337 -0.00113620 0.00000124 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15389745 -0.00037358 -0.00032507 0.00000012 VJTIP 2 Mu2.0007 In2.009 In1.009 0.06770691 0.00037312 -0.00016896 -0.00000006 VJTIP 2 Mu2.0008 In2.009 In1.009 0.14717098 0.00020281 -0.00018020 -0.00000004 VJTIP 2 Mu2.0009 In2.009 In1.009 0.21071216 -0.00126352 0.00140399 -0.00000177 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23254205 0.00049174 -0.00058890 -0.00000029 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48872583 0.00039726 0.00048783 0.00000019 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.44000903 -0.00091169 -0.00117177 0.00000107 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39564892 -0.00020843 -0.00026392 0.00000006 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34588296 0.00041397 0.00050028 0.00000021 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27964200 0.00089594 0.00117530 0.00000105 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23129562 0.00025483 0.00031079 0.00000008 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.00969126 -0.00026838 -0.00001798 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.010 0.06977281 0.00001594 -0.00000876 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.13331399 0.00011206 -0.00006499 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15514388 -0.00008272 0.00005812 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.23111776 0.00005993 -0.00000940 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27765779 0.00004698 -0.00008037 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50241913 0.00027858 0.00039954 0.00000011 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45370233 -0.00017887 -0.00027866 0.00000005 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40934222 0.00086382 0.00117576 0.00000102 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35957626 -0.00127916 -0.00166283 0.00000213 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29333530 0.00000089 0.00001996 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24498892 -0.00004932 -0.00006424 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.02338456 -0.00002240 -0.00000139 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.05607951 -0.00012415 0.00004447 -0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.011 0.11962069 0.00054589 -0.00040727 -0.00000022 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14145058 -0.00019828 0.00016371 -0.00000003 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21742446 -0.00002977 -0.00000203 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26396449 -0.00005099 0.00007423 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.011 0.28682600 0.00038853 -0.00053625 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.012 -0.57179997 0.00029532 0.00040563 0.00000012 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.52308317 -0.00060765 -0.00078965 0.00000048 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.47872306 0.00055748 0.00077860 0.00000043 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.42895709 -0.00000537 -0.00000592 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.36271613 0.00080036 0.00113104 0.00000091 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.31436976 0.00014790 0.00019339 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.09276540 -0.00026358 -0.00015813 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.01330133 -0.00031252 -0.00002916 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.012 0.05023985 0.00170597 -0.00058498 -0.00000100 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07206974 -0.00068001 0.00032637 -0.00000022 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14804362 0.00005333 -0.00003449 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19458365 0.00008236 -0.00009201 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.21744516 -0.00019874 0.00023396 -0.00000005 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25040782 0.00022954 -0.00029981 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26033408 -0.00011252 0.00014891 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58261418 -0.00047945 -0.00066359 0.00000032 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53389738 -0.00060561 -0.00077756 0.00000047 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48953727 -0.00016708 -0.00021650 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43977131 0.00084268 0.00115142 0.00000097 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37353035 -0.00121851 -0.00166760 0.00000203 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32518397 -0.00047830 -0.00067486 0.00000032 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.10357961 0.00046472 0.00030881 0.00000014 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.02411554 -0.00015169 -0.00002500 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.03942564 0.00053063 -0.00014452 -0.00000008 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06125553 -0.00019126 0.00007434 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13722941 0.00003543 -0.00000057 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18376944 -0.00006912 0.00007940 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.013 0.20663095 0.00058378 -0.00070434 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0.02935652 0.00023169 -0.00005569 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10533041 -0.00001449 0.00001229 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.15187043 -0.00009704 0.00010087 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.014 0.17473194 0.00063748 -0.00073975 -0.00000047 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20769460 -0.00032184 0.00038444 -0.00000012 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21762086 -0.00015266 0.00017989 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26616417 -0.00001418 0.00002631 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62628222 0.00124563 0.00172762 0.00000215 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57756541 -0.00033403 -0.00037192 0.00000012 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53320530 -0.00023178 -0.00033897 0.00000008 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48343934 -0.00079485 -0.00105591 0.00000084 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.41719838 0.00022521 0.00030898 0.00000007 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.36885201 0.00017494 0.00029073 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.14724765 -0.00008432 -0.00006803 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.06778358 -0.00010048 -0.00004665 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.00424239 0.00076919 0.00002247 0.00000002 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01758749 -0.00034426 0.00004295 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.09356138 0.00002796 -0.00000679 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.14010140 0.00009171 -0.00008824 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.16296291 -0.00053062 0.00057258 -0.00000030 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19592557 0.00023757 -0.00027915 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20585183 0.00009861 -0.00010073 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25439515 0.00031036 -0.00036636 -0.00000011 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65623385 0.00118065 0.00161002 0.00000190 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.60751705 0.00002859 0.00010700 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56315694 0.00017989 0.00020581 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51339098 -0.00071757 -0.00095977 0.00000069 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.44715001 0.00111780 0.00157890 0.00000176 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.39880364 0.00044667 0.00065558 0.00000029 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.17719928 -0.00044500 -0.00044292 0.00000020 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.09773521 -0.00020311 -0.00012982 0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.03419403 0.00128262 0.00030110 0.00000039 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01236414 -0.00054836 -0.00004621 0.00000003 VJTIP 2 Mu2.0011 In2.009 In1.016 0.06360974 0.00001973 -0.00000148 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.11014977 0.00011770 -0.00009891 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.016 0.13301128 -0.00053608 0.00050171 -0.00000027 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16597394 0.00025440 -0.00028846 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17590020 -0.00008669 0.00008866 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22444351 0.00013080 -0.00013873 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.66890091 -0.00011725 -0.00017993 0.00000002 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.62018411 -0.00058649 -0.00079473 0.00000047 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.57582400 0.00147208 0.00210949 0.00000311 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.52605804 -0.00052928 -0.00064854 0.00000034 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.45981708 0.00105325 0.00146836 0.00000155 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41147070 0.00015446 0.00018461 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.18986634 -0.00039878 -0.00041658 0.00000017 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.11040227 -0.00014384 -0.00009515 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.04686109 0.00066401 0.00020027 0.00000013 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02503120 -0.00025264 -0.00003983 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.05094268 0.00001108 -0.00001347 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.09748271 0.00000707 -0.00000611 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.12034422 0.00013023 -0.00011486 -0.00000001 VJTIP 2 Mu2.0014 In2.009 In1.017 0.15330687 -0.00007385 0.00008474 -0.00000001 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16323313 -0.00021162 0.00019852 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.017 0.21177645 0.00002511 -0.00001931 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 0.29801463 0.00009037 -0.00006931 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.007 0.24422497 0.00004874 -0.00008453 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.22061645 0.00001485 -0.00003238 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.34103545 -0.00027900 -0.00030407 0.00000008 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22657341 -0.00004238 -0.00002446 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17697188 0.00000853 0.00003044 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13415860 0.00001565 0.00000850 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08580379 -0.00012110 -0.00007107 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09390420 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In1.011 In1.009 0.12391070 -0.00074715 0.00050772 -0.00000038 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13120331 -0.00047595 0.00034424 -0.00000016 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.43212693 0.00033540 0.00035431 0.00000012 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31766489 -0.00000221 0.00002570 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26806335 -0.00005236 -0.00007923 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22525008 -0.00006925 -0.00008404 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17689527 0.00020639 0.00020208 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00281273 0.00022911 -0.00000383 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.04519555 0.00000768 -0.00000018 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 0.04651252 0.00038214 -0.00009901 -0.00000004 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05380513 0.00039847 -0.00013124 -0.00000005 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29588727 -0.00042267 0.00053550 -0.00000023 VJTIM 1 Mu1.0001 In1.012 In1.007 0.16115083 0.00010846 -0.00009068 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0.00010193 0.00003552 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.38704573 -0.00001062 0.00001534 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.33744419 -0.00003972 -0.00002510 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.29463092 -0.00009312 -0.00011426 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.24627610 0.00009200 0.00012639 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06656811 0.00004858 0.00002489 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.02418529 0.00118817 0.00016676 0.00000020 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.02286832 0.00062942 0.00008646 0.00000005 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.01557570 -0.00004939 -0.00000505 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22650644 -0.00015581 0.00020234 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.51520106 -0.00019190 -0.00016095 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.40073903 -0.00002289 -0.00001328 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.35113749 0.00008719 0.00008055 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.30832422 -0.00002417 0.00001516 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.25996940 0.00007269 0.00004804 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.08026141 -0.00022589 -0.00010622 0.00000002 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.03787859 -0.00086060 -0.00018592 0.00000016 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.03656162 -0.00056459 -0.00012312 0.00000007 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.02926900 -0.00024528 -0.00004249 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.011 0.21281314 0.00014546 -0.00019399 -0.00000003 VJTIM 1 Mu1.0011 In1.012 In1.011 0.29840303 -0.00050769 0.00069951 -0.00000036 VJTIM 1 Mu1.0001 In1.013 In1.007 0.15033662 -0.00033655 0.00028992 -0.00000010 VJTIM 1 Mu1.0002 In1.013 In1.007 0.26479866 -0.00007585 0.00005654 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 0.12672810 -0.00015322 0.00008777 -0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.008 0.24119014 -0.00005631 0.00006121 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.29079167 0.00020352 -0.00020111 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Mu1.0006 In1.013 In1.011 -0.09107562 0.00028554 0.00015554 0.00000004 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.04869280 -0.00117368 -0.00031011 0.00000036 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.04737583 0.00034532 0.00010255 0.00000004 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.04008322 0.00070269 0.00016703 0.00000012 VJTIM 1 Mu1.0010 In1.013 In1.011 0.20199892 -0.00022493 0.00020836 -0.00000005 VJTIM 1 Mu1.0011 In1.013 In1.011 0.28758882 0.00040072 -0.00043174 -0.00000017 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.59539611 -0.00026642 -0.00035068 0.00000009 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.48093408 -0.00002409 -0.00000876 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.43133254 0.00003763 0.00002689 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.38851927 -0.00013509 -0.00012620 0.00000002 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.34016445 0.00006537 0.00006615 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.16045646 0.00003427 0.00002177 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.11807364 -0.00042659 -0.00028551 0.00000012 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.11675667 -0.00053032 -0.00034473 0.00000018 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.10946405 -0.00009461 -0.00005498 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 0.13261809 0.00008966 -0.00006791 -0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.012 0.21820798 -0.00008534 0.00008455 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.007 0.11843761 -0.00013853 0.00009735 -0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.007 0.23289965 -0.00002240 0.00002086 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 0.28250119 0.00013063 -0.00013574 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.008 0.09482909 -0.00026763 0.00010130 -0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.008 0.20929113 -0.00003106 0.00003846 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 0.25889267 0.00015935 -0.00015776 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.46682281 0.00061417 0.00063581 0.00000039 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.35236077 0.00008792 0.00009841 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.30275923 -0.00024863 -0.00029185 0.00000007 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.25994596 -0.00001497 0.00004632 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.21159115 0.00026078 0.00024473 0.00000006 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.03188315 -0.00046751 -0.00008670 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.009 0.01049967 -0.00026650 0.00001459 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 0.01181664 -0.00049449 0.00003374 -0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.009 0.01910925 -0.00024836 0.00003348 -0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.009 0.26119139 -0.00044828 0.00062696 -0.00000028 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.54422098 -0.00052045 -0.00055420 0.00000029 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.42975894 -0.00002281 -0.00001938 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.38015741 0.00011026 0.00012147 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.33734413 0.00000073 -0.00004261 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.28898932 -0.00003332 0.00002081 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.10928133 0.00030071 0.00018013 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.06689851 0.00228652 0.00086034 0.00000197 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.06558153 0.00076321 0.00028733 0.00000022 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.05828892 -0.00005856 -0.00001586 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 0.18379322 -0.00046038 0.00053854 -0.00000025 VJTIM 1 Mu1.0011 In1.014 In1.010 0.26938311 0.00169407 -0.00248053 -0.00000420 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.55791428 -0.00009819 -0.00015039 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.44345225 0.00018423 0.00022457 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.39385071 -0.00035508 -0.00042199 0.00000015 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.35103743 -0.00021180 -0.00017057 0.00000004 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.30268262 0.00021880 0.00016826 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.12297463 -0.00022153 -0.00014436 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.08059181 -0.00207924 -0.00092101 0.00000191 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.07927483 -0.00096139 -0.00042102 0.00000040 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.07198222 -0.00004748 -0.00002634 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 0.17009992 -0.00046292 0.00035615 -0.00000016 VJTIM 1 Mu1.0011 In1.014 In1.011 0.25568981 -0.00052539 0.00112938 -0.00000059 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.62729512 -0.00053860 -0.00050552 0.00000027 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.51283308 0.00007788 0.00007026 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.46323154 -0.00004668 -0.00005347 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.42041827 -0.00023939 -0.00027988 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.37206346 0.00007525 0.00007723 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.19235546 0.00020736 0.00018215 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.14997264 -0.00016749 -0.00011100 0.00000002 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.14865567 0.00005245 0.00004122 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.14136306 0.00006443 0.00005822 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 0.10071908 -0.00065242 0.00040574 -0.00000026 VJTIM 1 Mu1.0011 In1.014 In1.012 0.18630898 0.00097270 -0.00086951 -0.00000085 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.63810933 0.00091501 0.00096140 0.00000088 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.52364730 -0.00016063 -0.00019284 0.00000003 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.47404576 0.00027078 0.00031647 0.00000009 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.43123248 0.00026544 0.00023241 0.00000006 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.38287767 -0.00010204 -0.00006766 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.20316968 -0.00037695 -0.00034245 0.00000013 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.16078686 0.00122868 0.00100966 0.00000124 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.15946988 0.00068603 0.00053787 0.00000037 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.15217727 -0.00015995 -0.00013571 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 0.08990487 0.00035184 -0.00017318 -0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 0.17549476 -0.00051021 0.00034779 -0.00000018 VJTIM 1 Mu1.0001 In1.015 In1.007 0.10666859 0.00024490 -0.00015726 -0.00000004 VJTIM 1 Mu1.0002 In1.015 In1.007 0.22113062 -0.00002004 0.00002197 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 0.27073216 -0.00008527 0.00007170 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.008 0.08306007 0.00027804 -0.00009078 -0.00000003 VJTIM 1 Mu1.0002 In1.015 In1.008 0.19752210 0.00009858 -0.00009139 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.008 0.24712364 -0.00023161 0.00021517 -0.00000005 VJTIM 1 Mu1.0004 In1.015 In1.008 0.28993691 0.00001330 -0.00003016 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.47859184 -0.00084524 -0.00091187 0.00000077 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.36412980 -0.00008269 -0.00007491 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.31452826 0.00019163 0.00022229 0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.27171499 -0.00004100 -0.00005602 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.22336018 -0.00004047 -0.00004305 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.04365218 0.00010414 0.00002346 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.00126936 0.00031687 0.00000218 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 0.00004761 0.00004912 -0.00000001 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.00734023 -0.00076402 0.00003427 -0.00000003 VJTIM 1 Mu1.0010 In1.015 In1.009 0.24942237 0.00040046 -0.00049870 -0.00000020 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.55599001 0.00058949 0.00056226 0.00000033 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.44152797 0.00000039 0.00002498 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.39192644 -0.00015153 -0.00019376 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.34911316 -0.00005448 -0.00003248 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.30075835 -0.00043781 -0.00042577 0.00000019 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.12105036 -0.00005014 -0.00003125 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.07866753 -0.00013237 -0.00003079 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.07735056 0.00109642 0.00049405 0.00000054 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.07005795 -0.00000076 -0.00000498 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 0.17202419 0.00014079 -0.00016069 -0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 0.25761408 -0.00061196 0.00096902 -0.00000059 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.56968331 -0.00010124 -0.00006598 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.45522127 -0.00014681 -0.00017782 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.40561974 0.00024170 0.00026998 0.00000007 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.36280646 0.00014223 0.00011732 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.31445165 0.00016642 0.00012296 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.13474366 -0.00003917 -0.00003538 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.09236083 0.00009337 0.00001923 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.09104386 -0.00022089 -0.00014437 0.00000003 VJTIM 1 Mu1.0009 In1.015 In1.011 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VJTIM 1 Mu1.0011 In1.015 In1.012 0.17453995 -0.00027038 0.00023710 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.64987836 -0.00062799 -0.00061931 0.00000039 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.53541632 0.00006501 0.00008430 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.48581479 -0.00005660 -0.00003241 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.44300151 0.00018981 0.00021863 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.39464670 -0.00033586 -0.00036591 0.00000012 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.21493871 0.00007892 0.00008416 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.17255588 -0.00015243 -0.00008235 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.17123891 0.00013107 0.00014574 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.16394630 -0.00058951 -0.00052046 0.00000031 VJTIM 1 Mu1.0010 In1.015 In1.013 0.07813584 -0.00016879 0.00007829 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.013 0.16372573 0.00028672 -0.00020048 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.68177737 0.00050755 0.00048883 0.00000025 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.56731533 -0.00016609 -0.00016758 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.51771379 0.00032828 0.00037601 0.00000012 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.47490052 0.00062830 0.00060418 0.00000038 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.42654571 -0.00049019 -0.00054086 0.00000027 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.24683771 -0.00007339 -0.00008467 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.20445489 -0.00015611 -0.00011411 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.20313792 0.00080727 0.00073830 0.00000060 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.19584530 -0.00003510 -0.00002006 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 0.04623684 0.00044287 -0.00013581 -0.00000006 VJTIM 1 Mu1.0011 In1.015 In1.014 0.13182673 -0.00041389 0.00027877 -0.00000012 VJTIM 1 Mu1.0001 In1.016 In1.007 0.07671695 0.00021754 -0.00011468 -0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.007 0.19117899 0.00002454 -0.00001646 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 0.24078053 -0.00009536 0.00009060 -0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 0.28359380 0.00005345 -0.00006969 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.05310843 0.00019713 -0.00003696 -0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.008 0.16757047 0.00003964 -0.00002941 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 0.21717201 -0.00016065 0.00014026 -0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 0.25998528 -0.00005218 0.00007070 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.50854347 -0.00076087 -0.00082388 0.00000063 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.39408143 -0.00003799 -0.00002523 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.34447990 0.00012762 0.00018314 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.30166662 -0.00007584 -0.00007468 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.25331181 0.00002066 0.00002616 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.07360382 -0.00018824 -0.00009150 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.03122099 0.00056887 0.00009352 0.00000005 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.02990402 -0.00054222 -0.00009605 0.00000005 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02261141 -0.00073255 -0.00009928 0.00000007 VJTIM 1 Mu1.0010 In1.016 In1.009 0.21947073 0.00028737 -0.00036657 -0.00000011 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.58594164 0.00045268 0.00037173 0.00000017 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47147961 0.00000368 0.00003089 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42187807 -0.00010479 -0.00013225 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.37906480 -0.00011893 -0.00013856 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.33070998 0.00070062 0.00073959 0.00000052 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.15100199 0.00010852 0.00010392 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10861917 -0.00124444 -0.00080572 0.00000100 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10730220 -0.00086217 -0.00054834 0.00000047 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.10000958 0.00098104 0.00055990 0.00000055 VJTIM 1 Mu1.0010 In1.016 In1.010 0.14207256 -0.00045465 0.00039039 -0.00000018 VJTIM 1 Mu1.0011 In1.016 In1.010 0.22766245 0.00044317 -0.00051444 -0.00000023 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.59963495 -0.00033957 -0.00029126 0.00000010 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48517291 -0.00007687 -0.00008052 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43557137 0.00020895 0.00024102 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39275810 0.00020991 0.00023705 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34440328 -0.00043982 -0.00050397 0.00000022 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16469529 -0.00026249 -0.00022001 0.00000006 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.12231247 0.00140885 0.00092754 0.00000131 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.12099550 0.00023735 0.00018745 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.11370288 -0.00085273 -0.00054183 0.00000046 VJTIM 1 Mu1.0010 In1.016 In1.011 0.12837926 0.00067755 -0.00052078 -0.00000035 VJTIM 1 Mu1.0011 In1.016 In1.011 0.21396915 -0.00064175 0.00072327 -0.00000046 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.66901578 0.00024540 0.00026802 0.00000007 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55455374 0.00000069 -0.00000062 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50495221 -0.00003034 -0.00003294 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.46213893 0.00008546 0.00006088 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.41378412 0.00029745 0.00029338 0.00000009 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.23407613 0.00003453 0.00004491 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.19169330 -0.00039840 -0.00042159 0.00000017 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.19037633 -0.00052801 -0.00048640 0.00000026 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.18308372 0.00049623 0.00044578 0.00000022 VJTIM 1 Mu1.0010 In1.016 In1.012 0.05899842 0.00014723 -0.00005196 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 0.14458831 -0.00040222 0.00027403 -0.00000011 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.67983000 -0.00004864 -0.00006372 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.56536796 -0.00004358 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In1.014 -0.50485215 0.00000229 -0.00005013 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.45649734 0.00038639 0.00027589 0.00000011 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.27678935 -0.00029893 -0.00029811 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23440652 -0.00185786 -0.00183430 0.00000341 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.23308955 -0.00039707 -0.00045700 0.00000018 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22579694 0.00029219 0.00030300 0.00000009 VJTIM 1 Mu1.0010 In1.016 In1.014 0.01628520 0.00138120 -0.00014625 -0.00000020 VJTIM 1 Mu1.0011 In1.016 In1.014 0.10187509 -0.00100650 0.00055630 -0.00000056 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.72349803 -0.00057658 -0.00052954 0.00000031 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.60903599 0.00009311 0.00010859 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.55943445 0.00001101 0.00000918 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.51662118 0.00020086 0.00019239 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.46826637 0.00049012 0.00049895 0.00000024 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.28855837 0.00006519 0.00007555 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24617555 -0.00043806 -0.00055770 0.00000024 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.24485858 -0.00116789 -0.00125708 0.00000147 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.23756597 0.00007799 0.00010014 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 0.00451617 -0.00059102 0.00001756 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.015 0.09010607 0.00016083 -0.00009847 -0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.015 0.29503738 0.00049664 -0.00049350 -0.00000025 VJTIM 1 Mu1.0001 In1.017 In1.007 0.06404989 0.00003142 -0.00001771 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 0.17851193 -0.00002999 0.00002260 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22811346 -0.00001244 0.00001209 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.27092674 0.00005033 -0.00006659 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.04044137 -0.00005528 0.00001257 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15490341 -0.00001020 0.00001277 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20450494 -0.00000109 -0.00000762 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24731822 0.00000152 0.00002546 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29567303 0.00002423 -0.00002318 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.52121053 -0.00003262 -0.00009322 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.40674849 0.00005229 0.00007219 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.35714696 -0.00010210 -0.00008467 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31433368 -0.00009344 -0.00010470 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26597887 0.00041781 0.00052579 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.08627088 -0.00062907 -0.00028724 0.00000018 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04388805 -0.00015876 -0.00004342 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.04257108 -0.00106259 -0.00026038 0.00000028 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03527847 -0.00033831 -0.00007883 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.009 0.20680367 -0.00022363 0.00026626 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.009 0.29239356 -0.00143421 0.00155989 -0.00000224 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.59860871 -0.00005918 -0.00011982 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.48414667 -0.00000932 0.00001102 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.43454513 0.00001653 0.00001023 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.39173186 -0.00011325 -0.00014717 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.34337705 0.00063628 0.00073496 0.00000047 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.16366905 0.00040292 0.00030332 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.12128623 -0.00053060 -0.00035409 0.00000019 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.11996926 -0.00017775 -0.00014799 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.11267665 0.00057542 0.00037422 0.00000022 VJTIM 1 Mu1.0010 In1.017 In1.010 0.12940549 -0.00072450 0.00059353 -0.00000043 VJTIM 1 Mu1.0011 In1.017 In1.010 0.21499539 0.00160674 -0.00194861 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-0.56722081 0.00006826 0.00003273 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.51761927 -0.00001862 -0.00002428 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.47480600 -0.00009170 -0.00010954 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.42645118 -0.00009529 -0.00006089 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.24674319 0.00028061 0.00025454 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.20436037 0.00093659 0.00084809 0.00000079 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.20304340 0.00023772 0.00024584 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.19575078 0.00004274 0.00003981 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 0.04633136 -0.00043359 0.00013110 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.012 0.13192125 0.00052480 -0.00036948 -0.00000019 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.69249706 0.00058927 0.00057938 0.00000034 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.57803502 -0.00020305 -0.00019620 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.52843348 0.00012937 0.00015060 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48562021 -0.00011041 -0.00017770 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.43726540 0.00031937 0.00042132 0.00000013 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.25755740 -0.00049656 -0.00046744 0.00000023 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21517458 0.00095600 0.00079001 0.00000076 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.21385761 -0.00002177 -0.00011287 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20656500 0.00022423 0.00023674 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.013 0.03551714 0.00008408 -0.00001787 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.12110704 -0.00021015 0.00014030 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.72439606 0.00053077 0.00053512 0.00000028 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.60993402 -0.00019174 -0.00017523 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56033249 0.00011315 0.00013195 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.51751921 -0.00006151 -0.00012090 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.46916440 -0.00006038 0.00006216 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.28945641 -0.00006445 -0.00009403 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24707359 0.00226413 0.00222430 0.00000504 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24575661 0.00048013 0.00050113 0.00000024 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23846400 -0.00020093 -0.00021348 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.014 0.00361814 0.00099888 -0.00002298 -0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.014 0.08920803 -0.00058427 0.00020230 -0.00000012 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29413935 -0.00028089 0.00032377 -0.00000009 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.73616509 -0.00068924 -0.00064412 0.00000044 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62170305 0.00025091 0.00020959 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57210152 -0.00013538 -0.00015533 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.52928824 -0.00012878 -0.00005593 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48093343 -0.00026900 -0.00021928 0.00000006 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30122544 0.00012808 0.00015001 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25884261 -0.00046742 -0.00033300 0.00000016 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25752564 0.00022906 0.00032179 0.00000007 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.25023303 -0.00061336 -0.00068299 0.00000042 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.00815089 -0.00078345 -0.00004178 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.015 0.07743900 0.00035912 -0.00012616 -0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.015 0.28237032 0.00045111 -0.00047188 -0.00000021 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.76611672 -0.00058280 -0.00055670 0.00000032 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.65165469 0.00023115 0.00019416 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.60205315 -0.00013780 -0.00015075 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.55923988 -0.00022831 -0.00020275 0.00000005 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.51088506 0.00073930 0.00079379 0.00000059 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.33117707 0.00034501 0.00031492 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.28879425 -0.00207219 -0.00228934 0.00000474 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28747728 -0.00169014 -0.00188357 0.00000318 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.28018466 0.00064902 0.00072905 0.00000047 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.03810252 -0.00117599 -0.00028796 0.00000034 VJTIM 1 Mu1.0011 In1.017 In1.016 0.04748737 0.00076396 -0.00020489 -0.00000016 VJTIM 1 Mu1.0012 In1.017 In1.016 0.25241868 0.00054587 -0.00054108 -0.00000030 VJTIM 1 Mu1.0001 In2.004 In2.003 0.22661152 0.00048281 -0.00048997 -0.00000024 VJTIM 1 Mu1.0001 In2.005 In2.003 0.15198209 -0.00062966 0.00050120 -0.00000032 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26644412 -0.00002674 0.00002959 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.47281212 0.00425138 0.00476900 0.00002027 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35835009 0.00013912 0.00014888 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30874855 0.00003491 0.00008634 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26593528 -0.00001059 -0.00000794 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21758046 0.00002875 0.00005386 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03787247 0.00004446 -0.00000026 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.00451035 -0.00014831 0.00000365 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 0.00582732 -0.00071810 0.00002380 -0.00000002 VJTIM 1 Mu1.0009 In2.005 In2.004 0.01311994 0.00025025 -0.00002598 -0.00000001 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25520208 -0.00023879 0.00017015 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 0.10215522 -0.00154933 0.00088669 -0.00000137 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21661726 -0.00014106 0.00013120 -0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26621880 0.00014847 -0.00015190 -0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52263899 0.00796224 0.00874923 0.00006966 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40817695 0.00024772 0.00026284 0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.35857541 0.00018212 0.00020503 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31576214 0.00002134 0.00003095 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26740733 -0.00013306 -0.00017250 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.08769933 0.00036118 0.00021008 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04531651 -0.00033814 -0.00007918 0.00000003 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.04399954 0.00083521 0.00021045 0.00000018 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03670693 0.00121760 0.00028586 0.00000035 VJTIM 1 Mu1.0010 In2.006 In2.004 0.20537521 -0.00060412 0.00044698 -0.00000027 VJTIM 1 Mu1.0011 In2.006 In2.004 0.29096511 0.00084114 -0.00083639 -0.00000070 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.59726842 0.00409915 0.00417077 0.00001710 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48280638 0.00012227 0.00009509 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43320485 -0.00000495 0.00001422 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.39039157 -0.00006679 -0.00009502 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.34203676 0.00001794 0.00003100 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.16232877 -0.00027773 -0.00020602 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11994594 -0.00008532 -0.00005253 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.11862897 -0.00033041 -0.00020871 0.00000007 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.11133636 -0.00005092 -0.00003170 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 0.13074578 -0.00030635 0.00017062 -0.00000005 VJTIM 1 Mu1.0011 In2.006 In2.005 0.21633568 0.00005565 -0.00003168 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.09490296 -0.00026086 0.00015907 -0.00000004 VJTIM 1 Mu1.0002 In2.007 In2.003 0.20936500 0.00009107 -0.00008513 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.25896654 -0.00025884 0.00027112 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.52989125 -0.00027169 -0.00030713 0.00000008 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41542921 0.00001123 -0.00006060 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36582767 0.00009983 0.00027256 0.00000003 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32301440 -0.00007405 -0.00008809 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27465959 0.00041754 0.00047879 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09495159 -0.00005635 -0.00011652 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.05256877 -0.00013884 -0.00004288 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.05125180 -0.00404035 -0.00116257 0.00000470 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.04395918 0.00040098 0.00004933 0.00000002 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19812296 0.00018353 -0.00013803 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.28371285 -0.00177693 0.00187714 -0.00000334 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.60452068 0.00398862 0.00413581 0.00001650 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.49005864 0.00021106 0.00026048 0.00000005 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.44045710 0.00003142 -0.00005726 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39764383 0.00014463 0.00015999 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34928902 -0.00000927 -0.00003684 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.16958102 0.00017396 0.00001665 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.12719820 0.00014853 0.00009341 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.12588123 0.00074408 0.00047243 0.00000035 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.11858862 -0.00047925 -0.00033109 0.00000016 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12349352 -0.00014838 0.00005913 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.20908342 0.00002319 -0.00005247 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.65434754 0.00549341 0.00558609 0.00003069 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.53988550 0.00043733 0.00057619 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.49028397 -0.00013983 -0.00031985 0.00000004 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44747069 0.00037220 0.00041021 0.00000015 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39911588 -0.00011526 -0.00013318 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.21940789 0.00001901 -0.00001531 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17702506 0.00038229 0.00030371 0.00000012 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.17570809 0.00095909 0.00079599 0.00000076 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16841548 -0.00094668 -0.00082833 0.00000078 VJTIM 1 Mu1.0010 In2.007 In2.006 0.07366666 0.00019812 -0.00012642 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.006 0.15925655 -0.00137174 0.00108496 -0.00000149 VJTIM 1 Mu1.0001 In2.008 In2.003 0.05846160 -0.00067894 0.00023306 -0.00000016 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17292364 -0.00004705 0.00004103 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.22252517 0.00001624 -0.00002572 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26533845 0.00000420 0.00000046 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.56633261 0.00343420 0.00378464 0.00001300 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45187057 0.00008600 0.00012361 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40226904 0.00016317 0.00015007 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.35945576 -0.00000920 0.00000216 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31110095 -0.00003061 -0.00003782 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13139296 0.00027427 0.00015718 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08901013 -0.00009663 -0.00003998 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08769316 0.00060566 0.00028161 0.00000017 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.08040055 -0.00022697 -0.00003558 0.00000001 VJTIM 1 Mu1.0010 In2.008 In2.004 0.16168159 -0.00022432 0.00013728 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.24727149 0.00009315 -0.00005631 -0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.64096204 0.00280565 0.00285284 0.00000800 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52650000 0.00007746 0.00004370 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47689847 0.00005157 0.00013347 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43408519 -0.00000431 -0.00001628 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38573038 0.00000206 -0.00000917 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20602239 0.00010997 0.00007636 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.16363956 -0.00002393 -0.00001667 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.16232259 -0.00052465 -0.00036263 0.00000019 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.15502998 0.00097925 0.00082464 0.00000081 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08705216 -0.00016792 0.00006451 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.17264205 -0.00000174 0.00000996 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.69078891 0.00073577 0.00080787 0.00000059 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57632687 0.00003872 0.00003926 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.52672533 0.00007965 0.00022442 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48391206 0.00006443 0.00004286 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43555725 0.00004146 0.00005502 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.25584925 0.00011397 0.00007743 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21346643 0.00006551 0.00005472 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.21214946 -0.00076345 -0.00066939 0.00000051 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20485684 -0.00017472 -0.00012387 0.00000002 VJTIM 1 Mu1.0010 In2.008 In2.006 0.03722530 -0.00001730 0.00000058 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.12281519 -0.00009620 0.00007227 -0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.69804116 -0.00261759 -0.00263526 0.00000690 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58357913 -0.00028806 -0.00035786 0.00000010 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53397759 -0.00005762 0.00014093 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49116432 -0.00016671 -0.00013143 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44280950 -0.00010754 -0.00013229 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26310151 -0.00021330 -0.00017102 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.22071869 -0.00022321 -0.00019782 0.00000004 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.21940172 -0.00318098 -0.00293949 0.00000935 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.21210910 0.00145493 0.00129787 0.00000189 VJTIM 1 Mu1.0010 In2.008 In2.007 0.02997304 0.00003663 0.00000206 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.11556293 0.00036608 -0.00022753 -0.00000008 VJTIM 1 Mu1.0001 In2.009 In2.003 0.03693463 0.00081027 -0.00016665 -0.00000014 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15139667 0.00008461 -0.00006191 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20099821 -0.00027960 0.00023528 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24381148 -0.00000987 0.00001370 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29216629 0.00032176 -0.00032535 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.58785958 -0.00294477 -0.00302400 0.00000890 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47339754 -0.00017601 -0.00018926 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42379600 0.00048704 0.00052570 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38098273 0.00015617 0.00015347 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33262792 -0.00055157 -0.00061812 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15291992 0.00064731 0.00046092 0.00000030 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.11053710 0.00082404 0.00044680 0.00000037 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.10922013 0.00097920 0.00053483 0.00000052 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.10192751 -0.00059015 -0.00030025 0.00000018 VJTIM 1 Mu1.0010 In2.009 In2.004 0.14015463 0.00004854 -0.00004103 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.22574452 0.00204454 -0.00197983 -0.00000405 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.66248901 -0.00135187 -0.00131302 0.00000178 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54802697 0.00001882 0.00000038 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49842543 -0.00000662 -0.00001404 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45561216 -0.00010168 -0.00006592 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40725735 -0.00000352 0.00000255 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22754935 -0.00011609 -0.00012294 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.18516653 -0.00001784 -0.00001709 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.18384956 0.00002166 0.00001246 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17655695 -0.00008738 -0.00007579 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06552519 0.00006850 -0.00002594 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.15111509 -0.00029249 0.00025252 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.71231587 -0.00251094 -0.00236835 0.00000595 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59785383 0.00019574 0.00020759 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54825230 -0.00038127 -0.00041618 0.00000016 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50543902 -0.00072699 -0.00075857 0.00000055 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45708421 0.00024088 0.00029251 0.00000007 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27737622 0.00069166 0.00070274 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23499339 -0.00059973 -0.00055871 0.00000034 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.23367642 -0.00061813 -0.00056894 0.00000035 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22638381 0.00026074 0.00025204 0.00000007 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01569833 -0.00075650 0.00007144 -0.00000005 VJTIM 1 Mu1.0011 In2.009 In2.006 0.10128822 0.00209525 -0.00112405 -0.00000236 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.71956813 0.00193092 0.00182352 0.00000352 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60510609 -0.00029387 -0.00025399 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55550456 0.00048264 0.00045398 0.00000022 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51269128 0.00081084 0.00078904 0.00000064 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46433647 -0.00032411 -0.00038246 0.00000012 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28462848 -0.00031413 -0.00031539 0.00000010 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.24224565 0.00077651 0.00072743 0.00000056 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.24092868 0.00140523 0.00130665 0.00000184 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.23363607 -0.00059635 -0.00055996 0.00000033 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00844607 0.00063437 -0.00002964 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.007 0.09403597 -0.00110493 0.00055801 -0.00000062 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29896728 -0.00080635 0.00091809 -0.00000074 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.75600949 -0.00063319 -0.00057729 0.00000037 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64154746 0.00008856 0.00002659 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59194592 0.00009378 0.00014433 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.54913265 -0.00019186 -0.00015742 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50077783 -0.00011807 -0.00012465 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32106984 0.00016018 0.00015748 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27868702 0.00003253 0.00004175 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27737005 -0.00050166 -0.00046846 0.00000024 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.27007743 0.00015666 0.00015090 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.02799529 -0.00011759 -0.00002169 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.05759460 0.00046927 -0.00014566 -0.00000007 VJTIM 1 Mu1.0012 In2.009 In2.008 0.26252591 0.00038098 -0.00040956 -0.00000016 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10406199 0.10426456 -0.02551387 -0.00266019 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95582754 0.14637506 -0.02985693 -0.00437031 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33701571 0.18201239 -0.04219934 -0.00768080 VJTIM 2 Mu2.0007 In2.002 In1.005 4.15734561 -0.13224742 0.03202983 -0.00423586 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20677600 -0.11497215 0.02751364 -0.00316330 VJTIM 2 Mu2.0001 In2.003 In1.009 0.18048276 -0.00012887 0.00013614 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.10308459 -0.00008279 0.00006435 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.011 0.08939129 -0.00005702 0.00003027 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.02001045 0.00008191 -0.00001065 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24716993 -0.00004551 0.00003941 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.25784405 -0.00030325 0.00029034 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29555180 -0.00003221 0.00002534 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.00919624 0.00010511 -0.00000693 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23635571 0.00014148 -0.00012812 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.24702984 0.00012283 -0.00001574 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28473759 0.00013729 -0.00014497 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.02270277 -0.00002887 -0.00000141 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20445671 0.00006037 -0.00006130 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.21513083 -0.00184171 0.00181170 -0.00000334 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25283858 0.00011412 -0.00011113 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29830947 0.00033917 -0.00035951 -0.00000012 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.03447179 0.00003186 0.00000353 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19268768 -0.00012625 0.00011202 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 0.20336180 0.00075004 -0.00076301 -0.00000057 VJTIM 2 Mu2.0004 In2.003 In1.015 0.24106956 -0.00016465 0.00015392 -0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28654044 0.00001582 -0.00000823 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.06442343 -0.00009297 -0.00004554 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.16273605 -0.00003585 0.00002709 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.17341017 -0.00018403 0.00017910 -0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.016 0.21111792 -0.00006484 0.00004449 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25658881 -0.00001040 0.00001308 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.07709049 -0.00009977 -0.00004595 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 0.15006898 -0.00001224 0.00000555 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 0.16074311 -0.00162144 0.00133093 -0.00000216 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19845086 -0.00006207 0.00006543 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24392174 0.00018455 -0.00019138 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.017 0.29358910 0.00015224 -0.00015557 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.14094898 -0.00011333 0.00004475 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.008 0.11734046 0.00000002 0.00003620 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.44431145 0.00057833 0.00054815 0.00000032 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21715197 -0.00000267 -0.00000085 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.20647785 0.00178362 0.00170363 0.00000304 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16877010 0.00006466 0.00006099 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12329921 -0.00005178 -0.00004427 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07363185 0.00016255 0.00008279 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09736692 -0.00004108 0.00002579 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10473817 -0.00004031 0.00001809 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14572969 -0.00047475 0.00038802 -0.00000018 VJTIM 2 Mu2.0010 In2.004 In1.009 0.14842412 0.00049629 -0.00040563 -0.00000020 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15306680 0.00018610 -0.00014004 -0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.009 0.19679408 -0.00017209 0.00016321 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52170962 -0.00012168 -0.00022599 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29455015 -0.00004155 -0.00002633 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.28387602 -0.00164503 -0.00201670 0.00000332 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24616827 0.00012622 0.00009046 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20069739 0.00004908 0.00005343 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15103003 0.00012825 0.00007434 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.01996874 -0.00016197 0.00002055 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.02733999 -0.00034087 0.00005534 -0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.010 0.06833151 -0.00023399 0.00009855 -0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.010 0.07102595 -0.00028482 0.00010764 -0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.010 0.07566862 0.00082156 -0.00029996 -0.00000025 VJTIM 2 Mu2.0012 In2.004 In1.010 0.11939590 -0.00291942 0.00191327 -0.00000559 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.53540292 0.00075934 0.00082496 0.00000063 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30824345 0.00001413 0.00003438 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.29756932 0.00391562 0.00449070 0.00001758 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25986157 0.00001283 0.00006914 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21439069 -0.00012502 -0.00016365 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16472333 -0.00017760 -0.00013423 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.00627544 0.00021712 -0.00000827 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01364669 0.00000951 -0.00000130 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05463821 0.00066456 -0.00020482 -0.00000014 VJTIM 2 Mu2.0010 In2.004 In1.011 0.05733265 -0.00008276 0.00001783 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06197532 -0.00001476 -0.00002928 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 0.10570260 0.00192721 -0.00113800 -0.00000219 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.60478376 0.00010560 0.00002919 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37762428 -0.00000702 -0.00000518 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.36695016 0.00139089 0.00141237 0.00000196 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32924241 0.00012189 0.00010226 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28377152 -0.00004546 -0.00006829 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23410416 -0.00039808 -0.00037260 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.06310540 -0.00006155 -0.00001703 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05573414 -0.00017075 -0.00005188 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01474262 0.00061084 0.00005360 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.01204819 0.00007676 0.00000262 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00740551 0.00035686 0.00001428 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 0.03632177 -0.00064557 0.00013933 -0.00000009 VJTIM 2 Mu2.0013 In2.004 In1.012 0.24698179 -0.00024017 0.00037212 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.61559797 -0.00033717 -0.00038652 0.00000013 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38843850 0.00003122 -0.00002132 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.37776437 -0.00105953 -0.00115581 0.00000122 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.34005662 -0.00007168 -0.00015658 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29458574 0.00002198 0.00002722 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24491838 0.00012516 0.00013421 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07391961 -0.00034771 -0.00014836 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06654836 -0.00001539 0.00003050 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02555684 -0.00092062 -0.00014143 0.00000013 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.02286240 0.00235690 0.00030422 0.00000072 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01821973 -0.00014061 -0.00002502 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 0.02550755 -0.00199791 0.00030382 -0.00000061 VJTIM 2 Mu2.0013 In2.004 In1.013 0.23616758 -0.00103334 0.00096499 -0.00000100 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.64749698 0.00153987 0.00151388 0.00000233 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42033750 0.00009666 0.00002717 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.40966338 0.00735587 0.00834946 0.00006142 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37195563 -0.00020556 -0.00026967 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32648474 -0.00023182 -0.00031195 0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27681738 -0.00061745 -0.00060482 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10581862 -0.00007505 -0.00002753 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09844736 0.00042331 0.00024198 0.00000010 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05745584 0.00091051 0.00029501 0.00000027 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.05476141 0.00235170 0.00069935 0.00000164 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.05011873 0.00019955 0.00003948 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.00639145 -0.00137437 -0.00005104 0.00000007 VJTIM 2 Mu2.0013 In2.004 In1.014 0.20426857 -0.00044755 0.00018820 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.65926600 -0.00068564 -0.00071955 0.00000049 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43210653 -0.00007738 -0.00002357 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.42143241 -0.00297108 -0.00356688 0.00001060 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38372465 0.00026248 0.00028641 0.00000008 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.33825377 0.00015744 0.00017581 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.28858641 -0.00038960 -0.00038618 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11758764 0.00024277 0.00013900 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.11021639 -0.00042945 -0.00024855 0.00000011 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06922487 0.00091208 0.00038513 0.00000035 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06653044 -0.00264731 -0.00098062 0.00000260 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.06188776 -0.00000105 -0.00000329 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01816048 -0.00074730 -0.00007510 0.00000006 VJTIM 2 Mu2.0013 In2.004 In1.015 0.19249954 0.00059987 -0.00035233 -0.00000021 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.68921764 0.00033404 0.00020772 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46205816 -0.00006674 -0.00002744 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.45138404 0.00127407 0.00133408 0.00000170 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41367629 0.00023701 0.00020781 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.36820540 -0.00009843 -0.00011296 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.31853804 0.00065875 0.00063244 0.00000042 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14753928 0.00023026 0.00015290 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.14016802 -0.00052274 -0.00036308 0.00000019 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.09917650 -0.00090776 -0.00051965 0.00000047 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09648207 0.00032971 0.00026574 0.00000009 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09183939 0.00095906 0.00048238 0.00000046 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04811211 -0.00205090 -0.00053806 0.00000110 VJTIM 2 Mu2.0013 In2.004 In1.016 0.16254791 0.00028186 -0.00010768 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.28383743 -0.00267110 0.00379077 -0.00001013 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.70188470 0.00154460 0.00141575 0.00000219 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47472523 0.00001887 0.00004060 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.46405110 0.00714582 0.00812527 0.00005806 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42634335 -0.00007507 0.00002568 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38087247 -0.00024611 -0.00035322 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33120511 -0.00002239 0.00001041 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.16020634 0.00002308 0.00002929 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15283509 -0.00000113 -0.00002052 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11184357 0.00045892 0.00021588 0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.10914913 0.00065923 0.00040012 0.00000026 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10450645 0.00073675 0.00048389 0.00000036 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.06077918 0.00305240 0.00101249 0.00000309 VJTIM 2 Mu2.0013 In2.004 In1.017 0.14988085 -0.00023682 0.00022251 -0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.017 0.27117036 -0.00108137 0.00152979 -0.00000165 VJTIM 2 Mu2.0001 In2.005 In1.007 0.06631954 0.00012001 -0.00004049 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29347902 0.00005709 -0.00005611 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.04271102 -0.00002776 -0.00000485 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.26987050 -0.00005293 0.00004374 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.28054462 -0.00001408 0.00013285 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.51894088 -0.00035875 -0.00048362 0.00000017 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29178140 -0.00005145 -0.00005594 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.28110728 0.00134978 0.00138646 0.00000187 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24339953 -0.00010062 -0.00012655 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19792864 -0.00005571 -0.00002707 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14826128 0.00005031 0.00004401 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02273748 0.00010954 -0.00001470 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03010874 -0.00011443 0.00002023 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07110026 0.00028103 -0.00010434 -0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.009 0.07379469 -0.00021526 0.00008632 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.07843737 -0.00023334 0.00011325 -0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.009 0.12216465 0.00003045 -0.00001985 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59633905 0.00007278 0.00007516 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36917958 -0.00005932 -0.00008851 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.35850545 -0.00134678 -0.00165810 0.00000223 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.32079770 -0.00019295 -0.00019973 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27532682 0.00003536 0.00005144 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22565946 -0.00002130 -0.00003455 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.05466069 0.00013614 0.00004218 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.04728944 0.00019170 0.00005451 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.00629792 0.00106585 0.00003691 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.00360348 0.00007505 0.00000145 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 0.00103919 -0.00055923 0.00000403 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 0.04476647 0.00026569 -0.00006464 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.010 0.25542650 -0.00085856 0.00128442 -0.00000110 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.61003235 -0.00046991 -0.00052499 0.00000025 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.38287288 -0.00001410 -0.00003214 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37219876 0.00265406 0.00307071 0.00000815 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33449100 0.00004216 0.00001973 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28902012 -0.00005430 -0.00002413 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23935276 0.00006798 0.00009014 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06835399 -0.00015739 -0.00006315 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.06098274 -0.00001669 -0.00000482 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01999122 -0.00053683 -0.00006124 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.01729678 -0.00020960 -0.00001940 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.01265411 0.00025951 0.00002309 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.011 0.03107317 -0.00016078 0.00002720 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 0.24173319 0.00045532 -0.00065100 -0.00000030 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.67941319 0.00030813 0.00023023 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.45225372 -0.00003612 -0.00004629 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44157959 0.00082252 0.00095986 0.00000079 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40387184 -0.00010951 -0.00012668 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35840096 -0.00003292 -0.00000404 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30873359 0.00001398 0.00001018 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13773483 0.00022179 0.00012905 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.13036357 0.00012833 0.00010838 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.08937205 0.00032940 0.00014813 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.08667762 0.00001262 0.00000957 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.08203494 -0.00014811 -0.00007600 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.03830767 0.00010205 0.00002146 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.17235236 0.00040613 -0.00033367 -0.00000014 VJTIM 2 Mu2.0014 In2.005 In1.012 0.29364188 -0.00075166 0.00115583 -0.00000087 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.69022740 0.00058242 0.00051502 0.00000030 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46306793 0.00002122 0.00005915 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45239381 -0.00068737 -0.00101927 0.00000070 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41468605 -0.00013124 -0.00012242 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.36921517 0.00007819 0.00008468 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.31954781 -0.00004795 -0.00007808 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.14854904 0.00074303 0.00049919 0.00000037 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.14117779 -0.00002701 0.00001962 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.10018627 0.00073220 0.00037736 0.00000028 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.09749183 0.00001201 0.00000590 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.09284916 -0.00053766 -0.00030802 0.00000017 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.04912188 0.00019628 0.00005248 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.16153814 0.00061348 -0.00052748 -0.00000032 VJTIM 2 Mu2.0014 In2.005 In1.013 0.28282766 -0.00010270 0.00010216 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.72212641 -0.00113648 -0.00093968 0.00000107 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49496693 0.00010508 0.00016207 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.48429281 0.00527614 0.00597600 0.00003153 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44658506 -0.00000842 0.00001711 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.40111417 -0.00019052 -0.00017347 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.35144681 0.00003968 0.00004571 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.18044805 0.00029027 0.00023727 0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.17307679 0.00024317 0.00022347 0.00000005 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.13208527 0.00023526 0.00012889 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.12939084 -0.00007632 -0.00005018 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.12474816 -0.00047067 -0.00033983 0.00000016 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.08102088 0.00003488 0.00001473 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.12963914 0.00001725 0.00001057 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.25092866 0.00089612 -0.00126388 -0.00000113 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.73389544 0.00058999 0.00048947 0.00000029 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50673596 -0.00011187 -0.00015922 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.49606184 -0.00244844 -0.00280827 0.00000688 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45835409 -0.00004865 -0.00006162 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41288320 -0.00003248 -0.00000617 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36321584 0.00003488 0.00007183 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.19221708 -0.00024186 -0.00020473 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18484582 0.00003019 0.00001517 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.14385430 0.00005290 0.00001797 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.14115987 -0.00000252 0.00000921 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13651719 -0.00015866 -0.00012337 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.09278991 0.00001271 0.00000604 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.11787011 -0.00006746 0.00005807 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 0.23915963 -0.00096813 0.00135411 -0.00000131 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.76384707 0.00005871 -0.00011049 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53668760 -0.00011834 -0.00013129 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.52601347 0.00103033 0.00124951 0.00000129 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48830572 0.00003462 0.00008398 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44283484 0.00013346 0.00013711 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39316748 0.00001157 0.00002472 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22216871 -0.00021792 -0.00019144 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21479746 0.00028197 0.00026282 0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17380594 0.00040866 0.00031164 0.00000013 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.17111150 -0.00021971 -0.00018452 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16646883 -0.00050192 -0.00044643 0.00000022 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.12274155 0.00000588 0.00000354 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.08791848 -0.00033741 0.00025757 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.20920799 -0.00210912 0.00277562 -0.00000585 VJTIM 2 Mu2.0015 In2.005 In1.016 0.29655454 0.00063269 -0.00101308 -0.00000064 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.77651413 -0.00090728 -0.00087136 0.00000079 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.54935466 -0.00001775 -0.00003165 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.53868053 0.00557682 0.00630446 0.00003516 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50097278 -0.00008273 -0.00017153 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45550190 -0.00006281 -0.00003857 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40583454 0.00003028 0.00002983 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23483577 -0.00007187 -0.00008173 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22746452 -0.00004426 -0.00002662 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18647300 -0.00026351 -0.00019776 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.18377856 -0.00016969 -0.00014580 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17913589 0.00053904 0.00048488 0.00000026 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.13540861 -0.00006398 -0.00004430 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 0.07525142 -0.00008374 0.00006989 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.19654093 -0.00076821 0.00101046 -0.00000078 VJTIM 2 Mu2.0015 In2.005 In1.017 0.28388747 -0.00016901 0.00019237 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.007 0.01649268 0.00004142 0.00000908 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24365215 0.00002801 -0.00002434 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.25432628 -0.00030136 0.00027905 -0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29203403 0.00020971 -0.00021817 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.00711584 0.00009411 0.00001080 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.22004363 -0.00017262 0.00012595 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 0.23071776 -0.00047585 0.00061767 -0.00000029 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26842551 -0.00017434 0.00017444 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56876774 -0.00078632 -0.00082498 0.00000065 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34160827 -0.00011943 -0.00010094 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.33093414 0.00172559 0.00207197 0.00000358 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29322639 -0.00023739 -0.00025598 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24775551 -0.00009903 -0.00010624 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19808815 -0.00016229 -0.00021352 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02708938 0.00029740 0.00004849 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01971813 -0.00040254 -0.00004844 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02127339 0.00117595 -0.00014676 -0.00000017 VJTIM 2 Mu2.0010 In2.006 In1.009 0.02396783 -0.00066539 0.00009047 -0.00000006 VJTIM 2 Mu2.0011 In2.006 In1.009 0.02861050 0.00042259 -0.00007787 -0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.009 0.07233778 0.00003666 -0.00001696 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.28299781 -0.00024725 0.00046515 -0.00000012 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.64616592 0.00091026 0.00097100 0.00000088 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41900644 -0.00008087 -0.00010702 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.40833232 -0.00168118 -0.00197495 0.00000332 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.37062457 -0.00035826 -0.00032619 0.00000012 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32515368 0.00000629 0.00003319 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27548632 -0.00001827 0.00000911 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10448756 0.00047370 0.00026161 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09711630 0.00031707 0.00016208 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05612478 0.00103187 0.00031800 0.00000033 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.05343035 0.00038813 0.00011256 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04878767 -0.00040479 -0.00012868 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.00506039 0.00110738 0.00003315 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.010 0.20559963 -0.00217958 0.00262377 -0.00000572 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.65985922 -0.00146733 -0.00151574 0.00000222 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43269974 -0.00007480 -0.00009480 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.42202562 0.00273723 0.00331307 0.00000907 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38431787 0.00001445 -0.00004402 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33884698 -0.00006867 -0.00006825 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28917962 -0.00000448 -0.00005504 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11818086 -0.00026338 -0.00016861 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.11080960 -0.00026431 -0.00014847 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06981808 -0.00013655 -0.00005417 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.06712365 -0.00055182 -0.00019561 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.06248097 0.00045535 0.00017933 0.00000008 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.01875369 -0.00073655 -0.00008151 0.00000006 VJTIM 2 Mu2.0013 In2.006 In1.011 0.19190633 0.00129428 -0.00148860 -0.00000193 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.72924005 -0.00036926 -0.00030200 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50208058 -0.00010989 -0.00008372 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.49140646 0.00062745 0.00063125 0.00000040 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45369870 -0.00026775 -0.00025736 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40822782 0.00014768 0.00015465 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35856046 0.00019957 0.00022416 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18756169 0.00016388 0.00012262 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.18019044 0.00028580 0.00023106 0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13919892 0.00030206 0.00018779 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.13650448 -0.00006317 -0.00001900 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.13186181 -0.00008601 -0.00006108 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.08813453 0.00028036 0.00013982 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.012 0.12252549 0.00156023 -0.00088968 -0.00000139 VJTIM 2 Mu2.0014 In2.006 In1.012 0.24381501 0.00011366 0.00004693 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.74005427 0.00021565 0.00024496 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51289479 0.00012624 0.00021445 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.50222067 -0.00026603 -0.00017127 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46451292 -0.00015585 -0.00005714 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41904203 0.00000537 0.00004645 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36937467 0.00002167 0.00004528 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19837591 0.00051216 0.00045253 0.00000023 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.19100465 -0.00003392 -0.00003854 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.15001313 0.00093656 0.00070575 0.00000066 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.14731870 -0.00058646 -0.00044120 0.00000026 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.14267602 -0.00001156 -0.00001540 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.09894874 0.00068569 0.00037990 0.00000026 VJTIM 2 Mu2.0013 In2.006 In1.013 0.11171128 0.00087939 -0.00044836 -0.00000039 VJTIM 2 Mu2.0014 In2.006 In1.013 0.23300080 0.00031544 -0.00027799 -0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.77195327 -0.00372766 -0.00316271 0.00001179 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54479380 0.00022022 0.00032450 0.00000007 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.53411967 0.00499502 0.00531611 0.00002655 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49641192 0.00015068 0.00024911 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45094104 -0.00007307 -0.00008354 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40127368 0.00047223 0.00049048 0.00000023 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.23027491 -0.00087471 -0.00074652 0.00000065 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22290366 0.00028366 0.00034387 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.18191214 0.00016762 0.00007156 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17921770 -0.00111030 -0.00095405 0.00000106 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17457503 0.00018219 0.00013740 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.13084775 0.00019224 0.00014057 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.014 0.07981228 -0.00142250 0.00068487 -0.00000097 VJTIM 2 Mu2.0014 In2.006 In1.014 0.20110179 0.00080456 -0.00089651 -0.00000072 VJTIM 2 Mu2.0015 In2.006 In1.014 0.28844833 -0.00079942 0.00072111 -0.00000058 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.78372230 0.00194597 0.00169243 0.00000329 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55656283 -0.00026491 -0.00031355 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.54588870 -0.00214057 -0.00238325 0.00000510 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.50818095 -0.00027142 -0.00028107 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46271007 0.00007164 0.00008250 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41304271 -0.00010013 -0.00013100 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24204394 0.00048733 0.00040628 0.00000020 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23467269 -0.00028169 -0.00027598 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19368117 0.00026982 0.00021199 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.19098673 0.00068756 0.00063754 0.00000044 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18634406 0.00019973 0.00021313 0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.14261678 0.00025924 0.00017958 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.015 0.06804325 0.00140362 -0.00053818 -0.00000076 VJTIM 2 Mu2.0014 In2.006 In1.015 0.18933276 -0.00061559 0.00070889 -0.00000044 VJTIM 2 Mu2.0015 In2.006 In1.015 0.27667931 0.00040530 -0.00042184 -0.00000017 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.81367393 -0.00020316 -0.00024655 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.58651446 -0.00018260 -0.00018473 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.57584034 0.00011508 0.00022802 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.53813258 -0.00000762 0.00006491 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49266170 0.00001896 0.00001258 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44299434 -0.00032857 -0.00038648 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27199557 0.00020536 0.00018305 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26462432 -0.00019263 -0.00015930 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22363280 0.00057809 0.00056581 0.00000033 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.22093837 -0.00014243 -0.00022323 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21629569 -0.00032270 -0.00034125 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.17256841 0.00055533 0.00045536 0.00000025 VJTIM 2 Mu2.0013 In2.006 In1.016 0.03809161 0.00081752 -0.00011007 -0.00000009 VJTIM 2 Mu2.0014 In2.006 In1.016 0.15938113 -0.00108945 0.00120445 -0.00000131 VJTIM 2 Mu2.0015 In2.006 In1.016 0.24672767 0.00030009 -0.00052695 -0.00000016 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.82634100 -0.00328186 -0.00282369 0.00000927 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.59918152 -0.00004497 -0.00006728 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.58850740 0.00427936 0.00462839 0.00001981 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55079965 -0.00021304 -0.00035283 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50532876 -0.00018715 -0.00015553 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.45566140 0.00012362 0.00007601 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28466264 -0.00039891 -0.00038738 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27729138 0.00030309 0.00032634 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23629986 -0.00009065 -0.00001597 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.23360543 -0.00058717 -0.00056245 0.00000033 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22896275 0.00001595 0.00001558 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18523547 -0.00088444 -0.00076929 0.00000068 VJTIM 2 Mu2.0013 In2.006 In1.017 0.02542455 -0.00018896 0.00005093 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 0.14671407 -0.00019184 0.00025650 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.017 0.23406061 -0.00040711 0.00038573 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.007 0.00924042 0.00020292 -0.00000714 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23639989 0.00013507 -0.00012077 -0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 0.24707402 0.00058731 -0.00053646 -0.00000032 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28478177 0.00039400 -0.00040788 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.01436810 -0.00004180 0.00000312 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21279138 -0.00004001 0.00005867 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.22346550 0.00076850 -0.00081263 -0.00000062 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26117325 -0.00010788 0.00011809 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.57602000 -0.00087618 -0.00081532 0.00000071 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34886053 -0.00004216 -0.00007063 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.33818640 -0.00310386 -0.00342901 0.00001064 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.30047865 -0.00045459 -0.00053379 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25500777 0.00020232 0.00028053 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20534040 0.00056978 0.00061972 0.00000035 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03434164 0.00008162 0.00001503 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02697038 0.00008070 0.00001666 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01402113 -0.00010087 0.00001118 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 0.01671557 0.00026135 -0.00002735 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02135825 -0.00086834 0.00010902 -0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.009 0.06508552 -0.00002985 0.00001934 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.27574555 -0.00151979 0.00168287 -0.00000256 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65341817 -0.00003384 0.00005301 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42625870 -0.00017435 -0.00022142 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.41558458 0.00248734 0.00290920 0.00000724 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37787682 -0.00067722 -0.00073766 0.00000050 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33240594 -0.00005443 -0.00011864 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28273858 -0.00006297 -0.00011719 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.11173981 0.00012658 0.00010297 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.10436856 0.00019183 0.00011016 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.06337704 0.00373563 0.00130634 0.00000488 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.06068261 -0.00023504 -0.00006399 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.05603993 -0.00139639 -0.00041630 0.00000058 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.01231265 -0.00256201 -0.00018779 0.00000048 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19834737 -0.00107666 0.00130209 -0.00000140 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.66711147 -0.00061730 -0.00062884 0.00000039 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43995200 -0.00005344 -0.00004096 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.42927788 -0.00294985 -0.00348088 0.00001027 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.39157012 0.00009310 0.00008318 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34609924 0.00035194 0.00047024 0.00000017 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29643188 0.00036007 0.00048415 0.00000017 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.12543311 -0.00010329 -0.00009822 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11806186 -0.00005819 -0.00004771 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.07707034 -0.00209144 -0.00089114 0.00000186 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.07437591 -0.00018218 -0.00008198 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.06973323 0.00065373 0.00024293 0.00000016 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.02600595 0.00182063 0.00027860 0.00000051 VJTIM 2 Mu2.0013 In2.007 In1.011 0.18465407 0.00102655 -0.00110721 -0.00000114 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.73649231 0.00013575 0.00020109 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50933284 -0.00007361 -0.00010404 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.49865871 0.00000582 0.00004129 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.46095096 -0.00036552 -0.00041497 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41548008 -0.00008809 -0.00005603 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36581272 -0.00039066 -0.00040363 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.19481395 0.00077242 0.00064789 0.00000050 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18744270 0.00040513 0.00032317 0.00000013 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14645118 0.00148552 0.00109107 0.00000162 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.14375674 0.00023763 0.00015391 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13911407 -0.00045590 -0.00031107 0.00000014 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.09538679 -0.00043810 -0.00024352 0.00000011 VJTIM 2 Mu2.0013 In2.007 In1.012 0.11527324 0.00249764 -0.00155789 -0.00000389 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23656275 0.00086888 -0.00114003 -0.00000099 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.74730652 0.00092689 0.00084619 0.00000078 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.52014705 -0.00009836 -0.00007755 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.50947293 -0.00081876 -0.00085329 0.00000070 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.47176517 -0.00059850 -0.00064247 0.00000038 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42629429 0.00011906 0.00009082 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37662693 -0.00030909 -0.00037463 0.00000012 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20562816 0.00212476 0.00186106 0.00000395 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19825691 0.00098235 0.00081809 0.00000080 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15726539 0.00230544 0.00175128 0.00000404 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.15457096 0.00224214 0.00171878 0.00000385 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.14992828 -0.00155062 -0.00114658 0.00000178 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.10620100 -0.00179427 -0.00105409 0.00000189 VJTIM 2 Mu2.0013 In2.007 In1.013 0.10445902 0.00170384 -0.00094266 -0.00000161 VJTIM 2 Mu2.0014 In2.007 In1.013 0.22574854 0.00030262 -0.00028140 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.77920553 -0.00013536 -0.00025607 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55204606 0.00011134 0.00016275 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.54137193 -0.00452039 -0.00503339 0.00002275 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50366418 -0.00041027 -0.00042170 0.00000017 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45819330 0.00031717 0.00041010 0.00000013 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40852594 -0.00057565 -0.00050989 0.00000029 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23752717 0.00251207 0.00240771 0.00000605 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.23015592 0.00082579 0.00077189 0.00000064 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18916440 0.00227179 0.00197763 0.00000449 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.18646996 0.00249052 0.00210600 0.00000525 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.18182728 -0.00080108 -0.00063826 0.00000051 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.13810001 -0.00142086 -0.00098676 0.00000140 VJTIM 2 Mu2.0013 In2.007 In1.014 0.07256002 -0.00043479 0.00022401 -0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.014 0.19384953 -0.00094402 0.00110915 -0.00000105 VJTIM 2 Mu2.0015 In2.007 In1.014 0.28119608 0.00057285 -0.00030171 -0.00000017 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.79097456 -0.00023310 -0.00006162 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56381508 -0.00020496 -0.00019611 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.55314096 0.00242863 0.00279305 0.00000678 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51543321 -0.00004176 -0.00006173 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.46996232 -0.00062321 -0.00064993 0.00000041 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42029496 0.00008832 0.00015427 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24929620 -0.00126311 -0.00121804 0.00000154 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.24192494 -0.00031170 -0.00030014 0.00000009 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.20093342 0.00101573 0.00094035 0.00000096 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.19823899 -0.00241419 -0.00217464 0.00000525 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.19359631 -0.00051708 -0.00047486 0.00000025 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.14986903 -0.00069426 -0.00050663 0.00000035 VJTIM 2 Mu2.0013 In2.007 In1.015 0.06079099 0.00069175 -0.00027535 -0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.015 0.18208051 0.00098521 -0.00112142 -0.00000110 VJTIM 2 Mu2.0015 In2.007 In1.015 0.26942705 -0.00033206 0.00020728 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.82092619 -0.00082352 -0.00056406 0.00000046 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59376672 -0.00030096 -0.00026737 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.58309259 0.00042747 0.00042831 0.00000018 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54538484 0.00014657 0.00018044 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.49991396 0.00078755 0.00081064 0.00000064 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45024660 0.00095061 0.00102618 0.00000098 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27924783 -0.00050840 -0.00048140 0.00000024 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27187658 0.00004693 0.00004971 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.23088506 0.00128109 0.00112622 0.00000144 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22819062 -0.00012565 0.00003108 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22354795 -0.00008157 0.00000427 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17982067 -0.00217827 -0.00177745 0.00000387 VJTIM 2 Mu2.0013 In2.007 In1.016 0.03083936 0.00139508 -0.00024434 -0.00000034 VJTIM 2 Mu2.0014 In2.007 In1.016 0.15212887 0.00191350 -0.00197272 -0.00000377 VJTIM 2 Mu2.0015 In2.007 In1.016 0.23947541 -0.00059809 0.00075977 -0.00000045 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.83359325 -0.00081950 -0.00073487 0.00000060 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60643378 -0.00008580 -0.00010579 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.59575966 -0.00392419 -0.00432121 0.00001696 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55805190 -0.00034149 -0.00043195 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51258102 0.00100323 0.00105830 0.00000106 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46291366 0.00007528 0.00021528 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29191489 -0.00003391 -0.00008188 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28454364 -0.00000020 -0.00003584 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24355212 -0.00237899 -0.00236525 0.00000563 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.24085769 0.00030541 0.00032625 0.00000010 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23621501 0.00123163 0.00120859 0.00000149 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.19248773 0.00322374 0.00274905 0.00000886 VJTIM 2 Mu2.0013 In2.007 In1.017 0.01817229 0.00093951 -0.00009686 -0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.017 0.13946181 0.00066285 -0.00067784 -0.00000045 VJTIM 2 Mu2.0015 In2.007 In1.017 0.22680835 0.00013049 -0.00016700 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29899720 0.00057270 -0.00065244 -0.00000037 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.02720094 0.00006795 -0.00000095 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19995853 0.00007810 -0.00006162 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.21063265 -0.00003753 0.00002292 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24834041 0.00019211 -0.00018923 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29381129 0.00003089 -0.00002484 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.05080946 0.00002254 0.00003302 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17635001 -0.00005710 0.00004576 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.18702414 -0.00007475 0.00009801 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22473189 -0.00011277 0.00011133 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.27020277 -0.00001530 0.00001199 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.61246136 -0.00055939 -0.00055872 0.00000031 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38530189 -0.00006578 -0.00006891 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.37462777 0.00028023 0.00039836 0.00000011 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33692001 -0.00028147 -0.00031372 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29144913 -0.00004936 -0.00005615 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24178177 -0.00009191 -0.00017516 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.07078300 0.00013460 0.00004900 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06341175 -0.00015119 -0.00004377 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02242023 0.00072862 0.00009112 0.00000007 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01972580 -0.00054885 -0.00006356 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01508312 -0.00031842 -0.00002669 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 0.02864416 0.00032182 -0.00005449 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.009 0.23930418 -0.00075207 0.00086200 -0.00000065 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.68985954 0.00036483 0.00041191 0.00000015 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46270007 -0.00010775 -0.00012845 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.45202594 -0.00034564 -0.00040983 0.00000014 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41431819 -0.00042179 -0.00037984 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.36884730 -0.00005294 -0.00003387 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.31917994 -0.00008023 -0.00003737 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14818118 0.00006364 0.00005078 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.14080992 0.00011050 0.00005596 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09981840 0.00058432 0.00027617 0.00000016 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.09712397 -0.00004444 -0.00006812 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.09248129 -0.00005238 -0.00001911 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.04875402 0.00416436 0.00113700 0.00000473 VJTIM 2 Mu2.0013 In2.008 In1.010 0.16190601 -0.00119258 0.00119031 -0.00000142 VJTIM 2 Mu2.0014 In2.008 In1.010 0.28319553 -0.00012034 0.00017154 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.70355284 -0.00068089 -0.00071670 0.00000049 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47639337 -0.00006120 -0.00004460 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.46571924 0.00063100 0.00076429 0.00000048 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42801149 0.00008799 0.00003567 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38254061 0.00007536 0.00004358 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33287324 -0.00005225 -0.00018299 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.16187448 0.00003620 0.00001805 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15450322 -0.00002602 -0.00001247 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11351170 -0.00001821 -0.00001604 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.11081727 0.00003635 0.00007969 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10617459 -0.00000023 0.00001079 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.06244732 -0.00277151 -0.00096179 0.00000267 VJTIM 2 Mu2.0013 In2.008 In1.011 0.14821271 0.00082883 -0.00073718 -0.00000061 VJTIM 2 Mu2.0014 In2.008 In1.011 0.26950223 -0.00002243 -0.00002379 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.77293368 -0.00000708 0.00000500 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54577420 -0.00006471 -0.00004149 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.53510008 0.00019146 0.00019355 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49739233 -0.00021652 -0.00021282 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45192144 0.00012418 0.00011357 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40225408 0.00014968 0.00012561 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.23125531 -0.00005110 -0.00004914 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22388406 0.00006250 0.00003537 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18289254 -0.00006714 -0.00012923 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.18019811 -0.00020990 -0.00014183 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17555543 0.00018902 0.00019012 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.13182815 0.00100403 0.00066957 0.00000067 VJTIM 2 Mu2.0013 In2.008 In1.012 0.07883187 0.00143965 -0.00060866 -0.00000088 VJTIM 2 Mu2.0014 In2.008 In1.012 0.20012139 0.00017673 -0.00013140 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.28746793 0.00006403 -0.00011587 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.78374789 0.00026063 0.00026607 0.00000007 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55658842 0.00001993 0.00005757 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.54591429 -0.00017811 -0.00015045 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50820654 -0.00033222 -0.00027883 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46273566 0.00004922 0.00007154 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41306829 -0.00001079 -0.00000092 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24206953 0.00005297 0.00001908 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23469827 -0.00015832 -0.00013846 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19370675 0.00052267 0.00043697 0.00000023 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.19101232 -0.00244732 -0.00215689 0.00000528 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18636964 -0.00030011 -0.00026174 0.00000008 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.14264237 0.00328025 0.00233280 0.00000765 VJTIM 2 Mu2.0013 In2.008 In1.013 0.06801766 0.00082409 -0.00030637 -0.00000025 VJTIM 2 Mu2.0014 In2.008 In1.013 0.18930718 0.00022345 -0.00018596 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.27665372 0.00016468 -0.00022565 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.81564689 -0.00161000 -0.00140561 0.00000226 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.58848742 0.00010891 0.00017141 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.57781330 0.00128230 0.00130431 0.00000167 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54010554 -0.00016916 -0.00011535 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49463466 0.00003843 -0.00001652 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44496730 0.00002759 -0.00010218 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27396853 -0.00027311 -0.00028577 0.00000008 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26659728 0.00005371 0.00003045 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22560576 -0.00050446 -0.00052625 0.00000027 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.22291133 -0.00215626 -0.00189383 0.00000408 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21826865 0.00042936 0.00041525 0.00000018 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.17454137 0.00256470 0.00203564 0.00000522 VJTIM 2 Mu2.0013 In2.008 In1.014 0.03611865 -0.00062261 0.00014092 -0.00000009 VJTIM 2 Mu2.0014 In2.008 In1.014 0.15740817 0.00015788 -0.00014421 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.014 0.24475471 -0.00020470 0.00017530 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.82741592 0.00086463 0.00078115 0.00000068 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60025645 -0.00019091 -0.00017718 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.58958232 -0.00054256 -0.00057416 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55187457 -0.00008657 -0.00008438 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.50640369 -0.00000478 0.00001909 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.45673633 0.00065457 0.00064143 0.00000042 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28573756 0.00022233 0.00018994 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27836631 0.00004445 0.00003630 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23737479 -0.00110816 -0.00119786 0.00000133 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23468035 0.00264687 0.00268319 0.00000710 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.23003768 0.00060588 0.00064459 0.00000039 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18631040 0.00073272 0.00062053 0.00000045 VJTIM 2 Mu2.0013 In2.008 In1.015 0.02434963 0.00074554 -0.00010702 -0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.015 0.14563914 -0.00009389 0.00009529 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.23298568 0.00009659 -0.00009423 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.85736756 -0.00017162 -0.00016994 0.00000003 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.63020808 -0.00026979 -0.00022114 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.61953396 0.00008851 0.00013815 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58182621 -0.00001220 0.00004943 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.53635532 0.00006354 0.00004265 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.48668796 -0.00082842 -0.00080303 0.00000067 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31568920 0.00041198 0.00039196 0.00000016 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.30831794 0.00020439 0.00016877 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26732642 0.00131169 0.00150046 0.00000197 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26463199 -0.00142838 -0.00158087 0.00000226 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.25998931 -0.00042322 -0.00050245 0.00000021 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21626203 0.00270180 0.00240336 0.00000649 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.00560201 0.00075122 0.00001954 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 0.11568751 -0.00020875 0.00018933 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.016 0.20303405 0.00005715 -0.00011307 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 0.27522290 0.00078277 -0.00076583 -0.00000060 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.87003462 -0.00154210 -0.00134981 0.00000208 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64287515 -0.00002885 -0.00004512 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.63220102 0.00113687 0.00118968 0.00000135 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59449327 -0.00012014 -0.00024076 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.54902238 0.00015372 0.00008324 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.49935502 -0.00040090 -0.00054308 0.00000022 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.32835626 -0.00019226 -0.00013868 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32098500 0.00007429 0.00007627 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.27999348 0.00125468 0.00130222 0.00000163 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27729905 -0.00044344 -0.00053511 0.00000024 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27265637 -0.00045725 -0.00045598 0.00000021 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22892910 -0.00422824 -0.00386770 0.00001635 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.01826907 0.00026344 0.00001815 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.017 0.10302045 -0.00002420 0.00003033 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.19036699 -0.00011291 0.00008850 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.26255584 0.00024057 -0.00024371 -0.00000006 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.04872791 -0.00001483 0.00000291 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17843156 0.00008855 -0.00007325 -0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 0.18910569 -0.00055676 0.00052656 -0.00000029 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22681344 0.00040896 -0.00038344 -0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27228432 0.00012944 -0.00011246 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.07233643 -0.00009376 -0.00005308 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15482305 -0.00000633 0.00002678 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.16549717 -0.00064037 0.00042133 -0.00000027 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20320492 -0.00005173 0.00004976 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24867581 0.00016961 -0.00017217 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29834317 0.00043294 -0.00044407 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.63398833 0.00034977 0.00035305 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40682886 0.00002990 0.00001859 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.39615473 0.00191031 0.00206902 0.00000395 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35844698 -0.00060680 -0.00071277 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31297610 -0.00016976 -0.00019891 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26330873 -0.00057737 -0.00062009 0.00000036 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.09230997 -0.00027115 -0.00012601 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08493871 0.00090648 0.00041103 0.00000037 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04394720 0.00069883 0.00016258 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.04125276 0.00084936 0.00018963 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03661008 -0.00005778 -0.00001336 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 0.00711719 0.00038052 -0.00001405 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.21777722 -0.00215901 0.00214852 -0.00000464 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.71138650 -0.00036572 -0.00033124 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48422703 -0.00022640 -0.00023301 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.47355291 -0.00132981 -0.00134075 0.00000178 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43584515 -0.00057967 -0.00070687 0.00000041 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.39037427 -0.00006691 -0.00001363 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.34070691 0.00034195 0.00035592 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16970814 0.00052396 0.00035913 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.16233689 -0.00046421 -0.00034921 0.00000016 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.12134537 0.00013880 0.00008070 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.11865094 -0.00045743 -0.00025651 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.11400826 -0.00031953 -0.00017506 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.07028098 -0.00033370 -0.00012747 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.010 0.14037904 0.00027459 -0.00023160 -0.00000006 VJTIM 2 Mu2.0014 In2.009 In1.010 0.26166856 -0.00031573 0.00037704 -0.00000012 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.72507981 0.00143100 0.00125931 0.00000180 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49792033 0.00009782 0.00012713 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.48724621 0.00008447 0.00006450 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44953846 -0.00014817 -0.00014455 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40406757 -0.00006399 -0.00010189 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35440021 -0.00083459 -0.00092640 0.00000077 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.18340144 0.00047365 0.00036376 0.00000017 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17603019 0.00037694 0.00025760 0.00000010 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.13503867 0.00038782 0.00025379 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.13234424 0.00109792 0.00069353 0.00000076 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12770156 -0.00013577 -0.00009689 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.08397428 0.00061939 0.00026651 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.011 0.12668574 0.00067159 -0.00043217 -0.00000029 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24797526 0.00017010 -0.00016222 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.79446064 0.00090672 0.00066745 0.00000061 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56730117 0.00000369 -0.00006975 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.55662704 -0.00111389 -0.00111169 0.00000124 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51891929 -0.00041206 -0.00044803 0.00000018 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47344841 0.00023443 0.00022014 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42378105 -0.00009321 -0.00009481 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.25278228 0.00051284 0.00045022 0.00000023 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24541103 -0.00033936 -0.00034451 0.00000012 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20441951 0.00033783 0.00029440 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.20172507 0.00005621 0.00004269 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19708240 -0.00034361 -0.00028743 0.00000010 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.15335512 0.00007121 0.00004535 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.05730491 0.00232649 -0.00073821 -0.00000172 VJTIM 2 Mu2.0014 In2.009 In1.012 0.17859442 0.00009969 -0.00007720 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.26594096 -0.00001048 0.00004219 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.80527486 -0.00091397 -0.00068920 0.00000063 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57811538 -0.00031317 -0.00034148 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.56744126 0.00170157 0.00174928 0.00000298 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52973351 -0.00021936 -0.00027334 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48426262 -0.00002893 0.00003833 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43459526 0.00054926 0.00060319 0.00000033 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.26359649 -0.00083247 -0.00080894 0.00000067 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25622524 0.00051164 0.00054364 0.00000028 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21523372 0.00009253 0.00006382 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.21253929 -0.00054411 -0.00046652 0.00000025 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20789661 0.00017258 0.00016527 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.16416933 -0.00045902 -0.00035119 0.00000016 VJTIM 2 Mu2.0013 In2.009 In1.013 0.04649069 0.00086436 -0.00020889 -0.00000018 VJTIM 2 Mu2.0014 In2.009 In1.013 0.16778021 0.00043700 -0.00037744 -0.00000016 VJTIM 2 Mu2.0015 In2.009 In1.013 0.25512675 -0.00019497 0.00016667 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.83717386 0.00100733 0.00080118 0.00000081 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.61001439 -0.00010078 -0.00009836 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.59934026 -0.00096485 -0.00090254 0.00000087 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.56163251 -0.00013827 -0.00017237 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.51616163 0.00001362 -0.00003928 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.46649427 -0.00019765 -0.00020625 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.29549550 0.00016080 0.00013940 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.28812425 -0.00042764 -0.00045526 0.00000019 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.24713273 -0.00006931 -0.00005100 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.24443829 0.00041589 0.00037742 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.23979562 -0.00015567 -0.00014959 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.19606834 -0.00017707 -0.00015148 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.014 0.01459169 -0.00023461 0.00001370 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 0.13588120 -0.00021154 0.00014714 -0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.014 0.22322775 0.00013996 -0.00015255 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.014 0.29541660 -0.00017301 0.00020223 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.84894289 0.00045411 0.00027053 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.62178341 0.00008193 0.00009245 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.61110929 -0.00023951 -0.00027248 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.57340154 -0.00043961 -0.00046714 0.00000021 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.52793065 0.00014101 0.00014938 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.47826329 -0.00066887 -0.00073381 0.00000049 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.30726453 0.00056852 0.00054788 0.00000031 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.29989327 0.00019519 0.00015681 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.25890175 0.00050131 0.00051072 0.00000026 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.25620732 0.00040595 0.00037528 0.00000015 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.25156464 -0.00031499 -0.00031961 0.00000010 VJTIM 2 Mu2.0012 In2.009 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0.00000015 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.28885339 -0.00048427 -0.00049148 0.00000024 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.28615895 0.00066169 0.00071669 0.00000047 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.28151628 0.00000310 0.00000510 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.23778900 -0.00007808 -0.00006482 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.02712897 0.00161393 0.00023987 0.00000039 VJTIM 2 Mu2.0014 In2.009 In1.016 0.09416054 -0.00011383 0.00007639 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.016 0.18150708 0.00011158 -0.00005994 -0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.016 0.25369594 0.00147349 -0.00151762 -0.00000224 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.89156158 0.00158494 0.00123390 0.00000196 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.66440211 -0.00009852 -0.00008875 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.65372799 -0.00152340 -0.00142830 0.00000218 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.61602023 -0.00033604 -0.00030914 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.017 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Se1.033 In2.009 In2.008 0.29841762 0.00022852 -0.00029415 -0.00000007 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.11803575 -0.00001336 0.00000778 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.14232140 0.00030577 -0.00025881 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.15499226 -0.00129760 0.00117129 -0.00000152 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.17455630 0.00011843 -0.00011595 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.18393670 0.00093746 -0.00096373 -0.00000090 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.21166518 -0.00006039 0.00006435 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22742798 0.00053790 -0.00061335 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.23959222 0.00238945 -0.00281534 -0.00000673 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.26086316 -0.00011261 0.00013939 -0.00000002 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.27689065 -0.00011001 0.00013024 -0.00000001 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.28634663 0.00192952 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Se2.015 In2.006 In1.017 0.24849715 0.00062646 -0.00076675 -0.00000048 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29954914 0.00010288 -0.00025972 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29892301 0.00067701 -0.00090701 -0.00000061 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26702400 -0.00149955 0.00187477 -0.00000281 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29563262 -0.00045595 0.00055456 -0.00000025 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25525497 0.00025422 -0.00028210 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28386359 -0.00031339 0.00044832 -0.00000014 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22530334 -0.00021165 0.00024466 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25391195 -0.00059309 0.00071651 -0.00000042 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.21263628 -0.00103958 0.00117984 -0.00000123 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.24124489 -0.00080678 0.00093464 -0.00000075 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.29229688 0.00000040 0.00005830 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27329586 0.00009227 -0.00011732 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.26248164 0.00002240 -0.00002325 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.29109026 -0.00014072 0.00019468 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.23058264 0.00005583 -0.00009542 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25919125 0.00021134 -0.00029053 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.21881361 0.00005270 -0.00005713 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24742222 -0.00014037 0.00015957 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.29847422 -0.00002478 0.00003743 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.18886198 0.00001767 -0.00001169 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.21747059 0.00010774 -0.00012041 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.26852258 -0.00006828 0.00007873 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.29618538 0.00006097 -0.00005456 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.17619491 0.00008323 -0.00010133 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20480353 0.00021172 -0.00025485 -0.00000005 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.25585552 -0.00008980 0.00003970 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.28351832 0.00001577 -0.00000955 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.25176889 0.00075489 -0.00090376 -0.00000068 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.28037750 -0.00002724 0.00004425 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.24095468 -0.00038706 0.00049095 -0.00000019 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26956329 -0.00045319 0.00056694 -0.00000026 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20905567 0.00145975 -0.00161576 -0.00000236 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23766429 -0.00038462 0.00047099 -0.00000018 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28871628 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Mu1.0001 Se2.018 In2.009 In1.017 0.28836522 -0.00114454 0.00144078 -0.00000165 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.29766620 -0.00160017 0.00207316 -0.00000332 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26832004 0.00003661 -0.00005021 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29260570 -0.00007922 0.00010591 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25655102 0.00004052 -0.00003899 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28083667 0.00001181 -0.00002518 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29350753 -0.00028418 0.00036421 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22659938 0.00003012 -0.00001491 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.25088504 -0.00002855 0.00006045 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26355590 -0.00020993 0.00027161 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.28311993 -0.00012390 0.00014974 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.29250033 0.00015333 -0.00016125 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21393232 0.00005914 -0.00005379 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23821797 -0.00007235 0.00010414 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.25088883 0.00006402 -0.00005133 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.27045287 -0.00012233 0.00016310 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27983327 -0.00007547 0.00010974 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23640383 -0.00031749 0.00040145 -0.00000013 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.26068949 0.00012582 -0.00014827 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27336035 -0.00016609 0.00017083 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29292438 0.00017442 -0.00022812 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22558962 0.00004198 -0.00005026 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.24987527 0.00008464 -0.00014563 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26254613 -0.00058287 0.00073136 -0.00000043 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28211016 0.00019494 -0.00027077 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29149056 -0.00018999 0.00022617 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19369061 -0.00002227 0.00002966 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21797627 -0.00001101 0.00001198 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.23064713 -0.00011599 0.00013161 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.25021116 -0.00005110 0.00005448 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25959156 0.00007077 -0.00009722 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28732004 -0.00005857 0.00008869 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.18192158 -0.00011778 0.00011768 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20620724 0.00002687 -0.00002136 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21887810 0.00005932 -0.00006314 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23844213 0.00017000 -0.00020324 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24782253 -0.00009822 0.00011926 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27555101 -0.00005551 0.00007530 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29131382 0.00011237 -0.00013487 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.15196995 -0.00016387 0.00013388 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17625560 0.00004050 -0.00004979 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.18892646 0.00005503 -0.00004432 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.20849050 0.00018743 -0.00019974 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.21787090 -0.00010758 0.00015627 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.24559938 -0.00010273 0.00010275 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26136218 0.00020584 -0.00026099 -0.00000005 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.27352642 -0.00001531 -0.00000614 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.016 0.29479736 0.00000007 -0.00004851 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.13930289 -0.00013995 0.00010949 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16358854 0.00004611 -0.00005080 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17625940 -0.00010050 0.00009320 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19582343 0.00011269 -0.00011873 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20520384 0.00001097 -0.00000463 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23293231 -0.00011187 0.00012179 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24869512 0.00020813 -0.00025303 -0.00000005 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.26085935 0.00005903 -0.00010623 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.28213030 -0.00001022 0.00000394 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.005 In1.017 0.29815779 0.00007294 -0.00011113 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.26965110 -0.00071370 0.00088357 -0.00000063 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29393676 0.00010802 -0.00013995 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.25595780 -0.00097165 0.00118010 -0.00000115 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.28024346 0.00007874 -0.00007229 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29291432 0.00040288 -0.00057369 -0.00000023 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18657697 0.00000297 -0.00002627 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.21086262 0.00041897 -0.00045167 -0.00000019 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.22353348 -0.00061620 0.00072281 -0.00000045 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24309751 0.00041901 -0.00052154 -0.00000022 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25247791 -0.00023035 0.00026625 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.28020639 -0.00002025 0.00001605 0.00000000 VJAIP 2 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Mu2.0001 Se1.030 In2.007 In1.012 0.28871694 0.00032407 -0.00041475 -0.00000013 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16851050 -0.00040599 0.00040833 -0.00000017 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19279615 -0.00019585 0.00018171 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20546701 -0.00027243 0.00029766 -0.00000008 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22503104 0.00045083 -0.00053037 -0.00000024 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23441144 -0.00022972 0.00026828 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.26213992 -0.00013894 0.00017681 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27790273 0.00029080 -0.00041879 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.29006696 0.00009611 -0.00008786 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.13661149 0.00002082 -0.00001590 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.16089714 -0.00022424 0.00020915 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.17356801 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Mu2.0001 Se1.036 In2.008 In1.015 0.26740496 0.00008757 -0.00013618 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28334375 0.00002385 -0.00007432 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.29506479 -0.00019757 0.00025739 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.05844946 -0.00011955 0.00003930 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 0.08273512 0.00019294 -0.00011730 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 0.09540598 -0.00003451 0.00003049 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.11497001 0.00012703 -0.00009127 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.12435041 -0.00012049 0.00010319 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.15207889 -0.00000114 -0.00002856 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.16784170 0.00042612 -0.00042377 -0.00000018 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.18000593 -0.00007766 0.00010394 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.20127688 0.00012379 -0.00016216 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.21730437 0.00023399 -0.00033379 -0.00000008 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.22676034 0.00008134 -0.00012684 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.23400091 0.00026515 -0.00032609 -0.00000009 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23745333 0.00012348 -0.00017457 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.25339212 -0.00002073 0.00003777 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.26511315 -0.00026325 0.00038647 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.27069118 -0.00016527 0.00021404 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.29782164 -0.00053517 0.00069346 -0.00000037 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.04578240 -0.00004568 0.00000900 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.07006806 0.00006352 -0.00003529 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.017 0.08273892 -0.00002400 0.00000712 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.017 0.10230295 0.00008258 -0.00005815 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.017 0.11168335 -0.00012594 0.00008273 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.017 0.13941183 -0.00002185 0.00000301 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.017 0.15517464 0.00012524 -0.00011996 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.16733887 -0.00005322 0.00002643 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18860981 0.00000577 -0.00000348 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.20463731 0.00012445 -0.00019720 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.21409328 0.00011847 -0.00013501 -0.00000002 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.22133385 0.00013515 -0.00017022 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.22478626 0.00002250 -0.00001783 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.24072505 0.00007850 -0.00008609 -0.00000001 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.25244609 0.00013686 -0.00013780 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.25802412 -0.00018189 0.00021823 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.28515457 -0.00041135 0.00052032 -0.00000021 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.29429665 0.00000152 0.00000509 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.28182869 -0.00013910 0.00018080 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.20443052 0.00003874 -0.00003040 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22871617 0.00012409 -0.00014022 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.24138703 -0.00057751 0.00068358 -0.00000039 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.26095106 0.00011695 -0.00015539 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.27033146 0.00002318 0.00000032 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29805994 0.00003046 -0.00003351 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.19073722 0.00029521 -0.00030674 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21502287 -0.00004649 0.00004057 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22769373 -0.00013408 0.00016632 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24725776 -0.00022007 0.00027933 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25663816 -0.00007914 0.00007616 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28436664 0.00014491 -0.00018263 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.12135638 -0.00012379 0.00009502 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14564203 -0.00011868 0.00009464 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15831289 -0.00045266 0.00042750 -0.00000019 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17787693 0.00007336 -0.00006518 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18725733 -0.00026990 0.00026101 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21498581 -0.00000960 0.00000796 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.23074861 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Mu2.0001 Se1.030 In2.009 In1.013 0.21993440 -0.00000276 0.00000353 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.23209863 -0.00075524 0.00088810 -0.00000067 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25336958 -0.00003896 0.00002694 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26939707 0.00079319 -0.00100449 -0.00000080 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27885305 -0.00061757 0.00074333 -0.00000046 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28609361 0.00050714 -0.00065896 -0.00000033 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28954603 0.00045100 -0.00060761 -0.00000027 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07864316 0.00012339 -0.00006068 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10292881 -0.00037413 0.00024186 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11559967 0.00064902 -0.00046591 -0.00000030 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13516371 -0.00028805 0.00023185 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14454411 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Mu2.0001 Se1.024 In2.009 In1.015 0.06687413 0.00001268 -0.00000494 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09115979 0.00024645 -0.00014602 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10383065 -0.00085666 0.00056228 -0.00000048 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12339468 0.00004451 -0.00002597 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13277508 0.00013865 -0.00011531 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.16050356 -0.00002553 0.00001924 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17626637 0.00033185 -0.00033474 -0.00000011 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18843060 0.00103649 -0.00106903 -0.00000111 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20970154 -0.00009776 0.00013532 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22572904 -0.00017463 0.00020632 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23518501 0.00139928 -0.00163228 -0.00000228 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24242558 0.00046204 -0.00055934 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24587799 0.00036557 -0.00038360 -0.00000014 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.26181678 0.00072476 -0.00085143 -0.00000062 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27353782 -0.00053490 0.00068816 -0.00000037 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27911585 -0.00041654 0.00056185 -0.00000023 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03692250 0.00008135 -0.00001757 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.29441198 0.00018462 -0.00024955 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06120815 0.00012119 -0.00004487 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07387901 -0.00060408 0.00029690 -0.00000018 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09344304 -0.00002641 0.00001515 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10282345 -0.00004654 0.00002628 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13055192 0.00003010 -0.00001229 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14631473 0.00014028 -0.00011915 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15847896 0.00084219 -0.00078449 -0.00000066 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17974991 0.00016885 -0.00015344 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19577740 -0.00031534 0.00035988 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20523338 0.00117629 -0.00128360 -0.00000151 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21247394 0.00012189 -0.00017453 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21592636 0.00021380 -0.00018653 -0.00000004 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.23186515 0.00034506 -0.00041169 -0.00000014 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24358619 -0.00031632 0.00036577 -0.00000012 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24916422 -0.00028174 0.00035484 -0.00000010 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27629467 0.00057756 -0.00072572 -0.00000042 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28543675 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Mu2.0001 Se1.034 In2.009 In1.017 0.19256632 -0.00003891 0.00002226 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19980688 -0.00049260 0.00052849 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20325930 -0.00002573 0.00000167 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21919809 -0.00042332 0.00046231 -0.00000020 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23091913 0.00030057 -0.00034721 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23649716 0.00031238 -0.00034906 -0.00000011 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26362761 -0.00013352 0.00014320 -0.00000002 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27276969 -0.00010552 0.00013774 -0.00000001 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29987803 0.00002294 -0.00001460 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25508952 0.00020234 -0.00028659 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28369813 0.00017574 -0.00024681 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24427531 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Mu2.0001 Se2.014 In1.014 In1.014 0.16966308 -0.00032611 0.00031713 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19827170 0.00008370 -0.00009790 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24932369 0.00040655 -0.00049666 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27698649 -0.00021946 0.00029182 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28368141 -0.00023981 0.00031352 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26998811 0.00023160 -0.00030209 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29859672 0.00009081 -0.00013865 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20060727 0.00019135 -0.00020990 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22921589 0.00014296 -0.00017745 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28026788 0.00021063 -0.00028486 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18979306 -0.00017501 0.00018222 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21840167 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Mu2.0001 Se2.018 In1.015 In1.015 0.27982230 -0.00004143 0.00005663 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28912328 0.00029276 -0.00037685 -0.00000011 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29153328 0.00016567 -0.00022115 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25372978 -0.00016888 0.00021496 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28233839 0.00008905 -0.00010034 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24003647 0.00015981 -0.00020820 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26864509 0.00009923 -0.00014413 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17065564 0.00014533 -0.00014360 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19926425 0.00015889 -0.00018277 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25031624 0.00015753 -0.00020417 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27797904 -0.00018804 0.00025289 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15984143 -0.00020711 0.00019324 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18845004 -0.00039489 0.00041593 -0.00000016 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23950203 -0.00016911 0.00020710 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26716483 -0.00005702 0.00007874 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29353870 0.00034083 -0.00044260 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12794242 0.00017061 -0.00013125 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15655103 -0.00025665 0.00024206 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20760303 -0.00032656 0.00036468 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23526582 0.00021501 -0.00024876 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26163969 -0.00007380 0.00008092 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27094068 -0.00042335 0.00053904 -0.00000023 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27335068 0.00002922 -0.00002630 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29628088 -0.00060178 0.00078630 -0.00000047 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11617339 0.00007870 -0.00006226 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14478201 0.00044934 -0.00039727 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19583400 0.00043701 -0.00048178 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22349680 -0.00007654 0.00008019 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24987067 -0.00014681 0.00018479 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25917165 0.00023142 -0.00029048 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26158165 -0.00001431 0.00000432 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28451185 0.00067135 -0.00086659 -0.00000058 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08622176 0.00007886 -0.00004829 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11483037 0.00031058 -0.00022935 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16588236 0.00023018 -0.00023081 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19354516 -0.00009022 0.00009227 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21991903 -0.00014471 0.00017494 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22922001 0.00007912 -0.00009509 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.23163001 -0.00008923 0.00010024 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25456022 0.00040860 -0.00050943 -0.00000021 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27486745 -0.00022603 0.00028664 -0.00000006 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28362725 0.00013120 -0.00017131 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24106271 0.00007407 -0.00008585 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26967133 0.00002843 -0.00003401 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22736941 0.00004604 -0.00006181 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25597803 0.00011259 -0.00014288 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15798858 -0.00006233 0.00005571 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18659719 0.00005148 -0.00006410 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23764918 -0.00002884 0.00003602 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26531198 -0.00004167 0.00006416 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29168585 0.00010451 -0.00012553 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14717436 -0.00024739 0.00022436 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17578298 -0.00014259 0.00014465 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22683497 0.00007905 -0.00008140 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25449777 -0.00005497 0.00007013 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28087164 0.00040764 -0.00052822 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29017262 0.00026311 -0.00034284 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29258262 -0.00003421 0.00003224 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11527536 -0.00018765 0.00013762 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14388397 -0.00010988 0.00009244 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19493596 0.00020467 -0.00021235 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22259876 -0.00007328 0.00009719 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24897263 0.00024362 -0.00029239 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25827361 0.00031849 -0.00038131 -0.00000012 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26068361 -0.00011255 0.00012363 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28361382 -0.00003923 0.00005418 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10350633 0.00017305 -0.00011773 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13211494 0.00018130 -0.00014817 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18316694 -0.00014776 0.00014195 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21082973 0.00003215 -0.00004134 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23720360 -0.00025622 0.00030608 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24650459 -0.00032066 0.00038197 -0.00000012 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24891459 0.00012855 -0.00013929 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27184479 0.00014651 -0.00018955 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29215203 0.00037726 -0.00047080 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07355470 0.00012951 -0.00006477 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10216331 0.00014580 -0.00010092 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15321530 -0.00008988 0.00007520 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18087810 0.00001697 -0.00001274 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20725197 -0.00019201 0.00022183 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21655295 -0.00022842 0.00026038 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21896295 0.00012364 -0.00013202 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24189316 0.00011529 -0.00014893 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26220039 0.00028983 -0.00035670 -0.00000010 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27096019 0.00026262 -0.00033936 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06088763 -0.00002484 0.00000911 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08949625 0.00000164 -0.00000460 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14054824 0.00007936 -0.00006727 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16821104 -0.00002763 0.00003414 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19458491 0.00003573 -0.00002909 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20388589 0.00005597 -0.00005344 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20629589 -0.00002436 0.00002406 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22922609 0.00000163 -0.00000310 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24953333 -0.00007832 0.00008853 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25829313 -0.00007384 0.00008640 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29473356 -0.00004767 0.00006263 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29222986 -0.00016181 0.00016535 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24240300 -0.00085328 0.00107116 -0.00000091 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27101161 -0.00002550 0.00010357 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19257614 0.00043350 -0.00047052 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22118475 0.00084362 -0.00097905 -0.00000083 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27223674 0.00134667 -0.00187833 -0.00000253 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29989954 -0.00049384 0.00072606 -0.00000036 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23515074 -0.00090247 0.00107237 -0.00000097 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26375936 0.00008402 -0.00008061 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18532388 -0.00124127 0.00128399 -0.00000159 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21393249 0.00012090 -0.00017518 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26498448 0.00102937 -0.00121905 -0.00000125 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29264728 -0.00084091 0.00119024 -0.00000100 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17807162 -0.00053689 0.00050960 -0.00000027 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20668023 0.00073160 -0.00085284 -0.00000062 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25773223 0.00120835 -0.00145584 -0.00000176 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28539502 -0.00039052 0.00057358 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27333881 0.00017268 -0.00016471 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19870938 -0.00063941 0.00070177 -0.00000045 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22731799 0.00007177 -0.00005161 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27836998 0.00039522 -0.00059464 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14888251 -0.00028275 0.00023207 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17749113 0.00055006 -0.00058977 -0.00000032 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22854312 0.00097853 -0.00127841 -0.00000125 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25620592 -0.00040513 0.00052766 -0.00000021 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28257979 0.00086555 -0.00105783 -0.00000092 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29188077 -0.00033356 0.00044547 -0.00000015 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29429077 -0.00045999 0.00049259 -0.00000023 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14163026 -0.00073492 0.00061143 -0.00000045 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17023887 0.00040863 -0.00043233 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22129086 0.00099237 -0.00112015 -0.00000111 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24895366 -0.00046221 0.00061032 -0.00000028 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27532753 0.00165737 -0.00205580 -0.00000341 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28462851 -0.00026555 0.00034363 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28703851 -0.00029375 0.00029776 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.10518889 -0.00022350 0.00013276 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.13379751 0.00023667 -0.00020931 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.18484950 0.00062035 -0.00069908 -0.00000043 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.21251230 -0.00011059 0.00011728 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.23888617 0.00064780 -0.00074823 -0.00000048 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.24818715 -0.00014688 0.00018500 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.25059715 -0.00032544 0.00033564 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.27352735 0.00003689 -0.00004541 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.29383459 0.00037568 -0.00047724 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25181184 0.00036454 -0.00044932 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28042046 -0.00028688 0.00031254 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17718241 -0.00016081 0.00014685 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20579103 0.00018570 -0.00019872 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25684302 0.00026887 -0.00029087 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28450582 -0.00006908 0.00008863 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12735555 -0.00084230 0.00067235 -0.00000057 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15596416 -0.00022976 0.00021710 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20701615 0.00043746 -0.00041954 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23467895 -0.00015699 0.00016452 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26105282 0.00171844 -0.00212933 -0.00000366 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27035380 -0.00076156 0.00094482 -0.00000072 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27276380 -0.00008207 0.00009072 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29569401 -0.00010422 0.00009720 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.12010329 -0.00051547 0.00037701 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14871190 0.00100346 -0.00087154 -0.00000087 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19976390 0.00149247 -0.00161222 -0.00000241 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22742669 -0.00031688 0.00031558 -0.00000010 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25380057 0.00127859 -0.00152690 -0.00000195 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26310155 -0.00062359 0.00074543 -0.00000046 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26551155 -0.00037350 0.00040415 -0.00000015 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28844175 0.00154310 -0.00196538 -0.00000303 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08366193 -0.00060100 0.00032930 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11227054 0.00024319 -0.00016192 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16332253 0.00082477 -0.00073760 -0.00000061 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.19098533 -0.00027124 0.00026944 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21735920 0.00126258 -0.00141588 -0.00000179 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22666018 -0.00026939 0.00031387 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22907018 -0.00043896 0.00047234 -0.00000021 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25200039 0.00056754 -0.00069418 -0.00000039 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27230762 0.00067634 -0.00084817 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.28106742 -0.00083667 0.00105701 -0.00000088 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.06213496 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0.00004869 -0.00004565 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.20903070 -0.00014984 0.00014066 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.015 0.22859473 -0.00032601 0.00041573 -0.00000014 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.015 0.23797513 0.00005517 -0.00007484 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.015 0.26570361 0.00017162 -0.00019022 -0.00000003 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.015 0.28146642 -0.00020620 0.00024275 -0.00000005 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.015 0.29363065 0.00018088 -0.00026993 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.010 0.29696350 0.00071458 -0.00091304 -0.00000065 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.011 0.28327020 0.00100366 -0.00128948 -0.00000129 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.012 0.21388937 -0.00028632 0.00033600 -0.00000010 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.012 0.23817502 -0.00071944 0.00089012 -0.00000064 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.012 0.25084588 0.00009950 -0.00013251 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.012 0.27040991 -0.00000519 -0.00000053 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.012 0.27979031 0.00021494 -0.00027517 -0.00000006 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.013 0.20307515 -0.00008924 0.00008991 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.013 0.22736081 -0.00008308 0.00009503 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.013 0.24003167 0.00127572 -0.00154654 -0.00000197 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.013 0.25959570 -0.00006612 0.00013363 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.013 0.26897610 -0.00010906 0.00016617 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.013 0.29670458 -0.00005106 0.00004950 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.014 0.17117615 -0.00009893 0.00006206 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.014 0.19546180 -0.00026346 0.00028462 -0.00000007 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.014 0.20813266 0.00001885 0.00000236 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.014 0.22769669 0.00011564 -0.00019128 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.014 0.23707709 0.00052556 -0.00059791 -0.00000031 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.26480557 0.00004899 -0.00009537 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.28056838 0.00001414 0.00002763 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.29273261 -0.00018428 0.00029891 -0.00000006 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.15940712 0.00027459 -0.00023546 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.18369277 0.00011193 -0.00008006 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.19636363 -0.00029240 0.00030706 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.21592767 -0.00059693 0.00067470 -0.00000040 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.22530807 -0.00030062 0.00032778 -0.00000010 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.25303655 0.00032692 -0.00034784 -0.00000011 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.26879935 -0.00024574 0.00033244 -0.00000008 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.28096359 0.00042314 -0.00058409 -0.00000025 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.12945549 0.00011139 -0.00005380 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.016 0.15374114 -0.00009979 0.00010080 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.016 0.16641200 -0.00032597 0.00029009 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.016 0.18597603 -0.00004829 0.00010981 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.016 0.19535643 0.00008625 -0.00009944 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.016 0.22308491 -0.00000930 0.00004127 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.016 0.23884772 -0.00023980 0.00025503 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.016 0.25101195 0.00039273 -0.00053853 -0.00000021 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.016 0.27228290 0.00012511 -0.00004415 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.017 In1.016 0.28831039 -0.00051576 0.00082188 -0.00000042 VJAIM 1 Mu1.0001 Se1.034 In1.017 In1.016 0.29776637 0.00069332 -0.00081929 -0.00000057 VJAIM 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29830379 0.00007731 -0.00008674 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.005 0.29105153 -0.00014340 0.00020192 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.006 0.24122467 -0.00041358 0.00048882 -0.00000020 VJAIM 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26551032 -0.00006842 0.00010822 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27818118 0.00043696 -0.00058224 -0.00000025 VJAIM 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29774521 0.00054530 -0.00068124 -0.00000037 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.005 0.25461017 -0.00000530 0.00001237 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27889582 0.00001480 -0.00003071 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.005 0.29156668 -0.00002513 0.00004817 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.006 0.20478330 -0.00000552 -0.00000274 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.006 0.22906896 -0.00002726 0.00004120 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.006 0.24173982 -0.00001574 0.00001538 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.006 0.26130385 0.00002019 -0.00001393 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.006 0.27068425 0.00004563 -0.00005056 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.006 0.29841273 0.00000744 -0.00001501 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19753105 0.00008094 -0.00007997 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.22181670 -0.00000579 -0.00000838 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23448756 0.00003902 -0.00003555 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.007 0.25405159 -0.00009931 0.00010894 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.007 0.26343199 -0.00015888 0.00019837 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.007 0.29116047 0.00001534 -0.00001393 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.005 0.23308320 0.00006160 -0.00008072 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25736886 -0.00018737 0.00022665 -0.00000004 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.005 0.27003972 -0.00027229 0.00037824 -0.00000010 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28960375 -0.00030927 0.00040199 -0.00000012 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29898415 0.00002856 -0.00006543 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.006 0.18325634 0.00070796 -0.00071863 -0.00000051 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20754199 0.00023575 -0.00025722 -0.00000006 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.006 0.22021285 -0.00099783 0.00111998 -0.00000112 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23977688 -0.00093626 0.00109067 -0.00000102 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24915728 -0.00024797 0.00032854 -0.00000008 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27688576 0.00041326 -0.00051302 -0.00000021 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.006 0.29264857 -0.00041141 0.00052829 -0.00000022 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17600408 -0.00042182 0.00042117 -0.00000018 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.20028973 -0.00062558 0.00067135 -0.00000042 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21296059 0.00138335 -0.00153087 -0.00000212 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23252463 0.00048187 -0.00055951 -0.00000027 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24190503 -0.00005250 0.00004053 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26963351 -0.00005103 0.00006593 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28539631 -0.00014337 0.00017960 -0.00000003 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29756055 -0.00107104 0.00139857 -0.00000150 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13956272 0.00012608 -0.00010396 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.16384837 -0.00003186 0.00001779 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17651923 0.00001038 0.00000449 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19608326 -0.00014377 0.00014699 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20546366 -0.00018293 0.00019938 -0.00000004 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.008 0.23319214 0.00002819 -0.00002830 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24895495 -0.00022680 0.00025207 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.008 0.26111918 0.00031009 -0.00039948 -0.00000012 VJAIM 1 Mu1.0001 Se1.032 In2.009 In2.008 0.28239013 0.00009679 -0.00011786 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In2.009 In2.008 0.29841762 -0.00037782 0.00049286 -0.00000019 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.28238246 -0.00011865 0.00016590 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26971540 -0.00059157 0.00077400 -0.00000046 VJAIM 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29832401 -0.00031633 0.00048922 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27427626 0.00070705 -0.00085727 -0.00000061 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.26250723 -0.00040286 0.00048491 -0.00000020 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.29111585 -0.00039965 0.00048146 -0.00000019 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.23255560 0.00019795 -0.00023454 -0.00000005 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.26116421 -0.00034345 0.00041423 -0.00000014 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21988854 0.00084566 -0.00094235 -0.00000080 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24849715 0.00037666 -0.00043650 -0.00000016 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29954914 0.00051770 -0.00079918 -0.00000041 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29892301 0.00003752 -0.00008037 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26702400 -0.00039020 0.00043232 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29563262 -0.00079550 0.00097576 -0.00000078 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25525497 0.00041240 -0.00048145 -0.00000020 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28386359 0.00071149 -0.00088242 -0.00000063 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22530334 0.00009245 -0.00009257 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25391195 0.00061749 -0.00075471 -0.00000047 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.21263628 -0.00036179 0.00037877 -0.00000014 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.24124489 0.00004944 -0.00013046 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.29229688 -0.00099169 0.00129168 -0.00000128 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27329586 0.00015384 -0.00018041 -0.00000003 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.26248164 0.00012024 -0.00015121 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.29109026 -0.00017699 0.00023430 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.23058264 0.00004263 -0.00003750 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25919125 0.00030538 -0.00035851 -0.00000011 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.21881361 0.00006140 -0.00006125 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24742222 -0.00026438 0.00032833 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.29847422 -0.00010891 0.00018134 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.18886198 -0.00001965 0.00001948 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.21747059 0.00013694 -0.00017526 -0.00000002 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.016 0.26852258 -0.00011500 0.00011685 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.016 0.29618538 0.00008437 -0.00013213 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.017 0.17619491 0.00006936 -0.00006055 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20480353 0.00029812 -0.00032278 -0.00000010 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.017 0.25585552 -0.00012743 0.00009867 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.017 0.28351832 0.00002468 0.00000621 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.012 0.25176889 -0.00002360 0.00002604 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.012 0.28037750 -0.00057010 0.00068844 -0.00000039 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.013 0.24095468 0.00037974 -0.00040364 -0.00000015 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26956329 0.00085798 -0.00109113 -0.00000094 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20905567 0.00002625 -0.00002551 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23766429 -0.00049074 0.00054516 -0.00000027 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28871628 -0.00012167 0.00017165 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.19728664 -0.00013254 0.00013258 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22589526 -0.00058105 0.00066924 -0.00000039 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27694725 -0.00075360 0.00094507 -0.00000071 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.16733501 -0.00000800 0.00001387 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.016 0.19594362 -0.00098166 0.00102689 -0.00000101 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.24699562 -0.00064893 0.00080754 -0.00000052 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.27465841 0.00036228 -0.00044217 -0.00000016 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.15466795 0.00025734 -0.00021891 -0.00000006 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.017 0.18327656 -0.00120363 0.00121729 -0.00000147 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.23432855 -0.00028140 0.00036013 -0.00000010 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.26199135 0.00052249 -0.00064897 -0.00000034 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.017 0.28836522 0.00030844 -0.00043820 -0.00000014 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.017 0.29766620 -0.00021922 0.00029675 -0.00000007 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26832004 -0.00004751 0.00006568 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29260570 0.00011381 -0.00014684 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25655102 -0.00003974 0.00004297 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28083667 -0.00003071 0.00001160 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29350753 -0.00031588 0.00041194 -0.00000013 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22659938 -0.00001731 -0.00001961 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.016 0.25088504 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Mu2.0001 Se1.027 In2.005 In1.012 0.29292438 -0.00009016 0.00008136 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22558962 0.00010267 -0.00012524 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.013 0.24987527 -0.00004658 0.00006768 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26254613 0.00051580 -0.00063935 -0.00000033 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28211016 -0.00017384 0.00023107 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29149056 0.00035363 -0.00045340 -0.00000016 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19369061 0.00004930 -0.00006158 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21797627 -0.00006028 0.00007345 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.014 0.23064713 -0.00014178 0.00018365 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.014 0.25021116 -0.00013135 0.00016472 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25959156 -0.00003460 0.00002962 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28732004 0.00003043 -0.00005665 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.015 0.18192158 0.00006752 -0.00006225 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20620724 0.00006491 -0.00006523 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21887810 0.00021554 -0.00025341 -0.00000005 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23844213 0.00002198 -0.00005411 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24782253 0.00009209 -0.00009489 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27555101 0.00003068 -0.00001951 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29131382 -0.00008225 0.00010181 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.016 0.15196995 0.00007615 -0.00006280 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17625560 0.00007937 -0.00008365 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.016 0.18892646 0.00006589 -0.00008121 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.016 0.20849050 -0.00000450 0.00000839 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.016 0.21787090 0.00011091 -0.00009043 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.016 0.24559938 0.00007777 -0.00008726 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26136218 -0.00011331 0.00011349 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.016 0.27352642 -0.00000756 -0.00003842 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.016 0.29479736 -0.00011668 0.00014673 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.017 0.13930289 0.00012309 -0.00010218 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16358854 0.00000493 -0.00000692 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17625940 -0.00001218 0.00001751 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19582343 -0.00011389 0.00011762 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20520384 -0.00001737 0.00003102 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23293231 0.00009911 -0.00011893 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24869512 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Mu2.0001 Se1.027 In2.006 In1.012 0.24309751 -0.00036740 0.00043450 -0.00000016 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25247791 0.00047492 -0.00062254 -0.00000030 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.012 0.28020639 -0.00005029 0.00011874 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29596920 -0.00073538 0.00097017 -0.00000071 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17576275 0.00035092 -0.00034845 -0.00000012 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20004841 0.00022005 -0.00026254 -0.00000006 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21271927 0.00113745 -0.00127544 -0.00000145 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23228330 -0.00029818 0.00035705 -0.00000011 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24166370 0.00053593 -0.00066915 -0.00000036 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.013 0.26939218 0.00008949 -0.00011226 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28515499 -0.00014240 0.00016193 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29731922 0.00006049 -0.00004990 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14386375 0.00025429 -0.00022469 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.014 0.16814940 -0.00001228 0.00000794 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.014 0.18082026 -0.00003216 0.00006577 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.014 0.20038429 -0.00038654 0.00038276 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.014 0.20976470 -0.00039823 0.00043981 -0.00000018 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.014 0.23749317 0.00011337 -0.00012898 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.014 0.25325598 -0.00043712 0.00055425 -0.00000024 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.014 0.26542021 -0.00028285 0.00042517 -0.00000012 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.014 0.28669116 0.00041365 -0.00064333 -0.00000027 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.015 0.13209472 -0.00006150 0.00005416 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.015 0.15638037 -0.00012941 0.00015536 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.015 0.16905123 0.00016434 -0.00017191 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.015 0.18861527 0.00001865 -0.00003053 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.015 0.19799567 0.00051873 -0.00057233 -0.00000030 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.015 0.22572415 -0.00007856 0.00013204 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.015 0.24148695 -0.00012180 0.00018905 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.015 0.25365119 0.00026443 -0.00038345 -0.00000010 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.015 0.27492213 -0.00018708 0.00032521 -0.00000006 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.015 0.29094962 0.00019166 -0.00021567 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.016 0.10214309 -0.00001722 0.00004439 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.016 0.12642874 -0.00010485 0.00008591 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.016 0.13909960 0.00001483 -0.00003737 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.016 0.15866363 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Mu2.0001 Se1.025 In2.006 In1.017 0.11376168 -0.00009167 0.00006868 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.017 0.12643254 0.00011107 -0.00008941 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.017 0.14599657 -0.00048774 0.00045033 -0.00000022 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.017 0.15537697 -0.00014055 0.00011832 -0.00000002 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.017 0.18310545 0.00017243 -0.00015405 -0.00000003 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.017 0.19886826 -0.00049342 0.00050829 -0.00000025 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.017 0.21103249 -0.00017225 0.00019226 -0.00000003 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.017 0.23230344 -0.00006915 0.00007115 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.017 0.24833093 -0.00071180 0.00097624 -0.00000069 VJAIM 2 Mu2.0001 Se1.034 In2.006 In1.017 0.25778690 -0.00026685 0.00037242 -0.00000010 VJAIM 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26502747 -0.00091602 0.00117365 -0.00000108 VJAIM 2 Mu2.0001 Se1.036 In2.006 In1.017 0.26847989 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Mu2.0001 Se1.027 In2.007 In1.012 0.23584526 -0.00041252 0.00048515 -0.00000020 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.012 0.24522566 0.00051067 -0.00063983 -0.00000033 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.012 0.27295414 -0.00002302 0.00005904 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.012 0.28871694 -0.00025621 0.00030382 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16851050 0.00015358 -0.00014231 -0.00000002 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19279615 0.00018679 -0.00020802 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20546701 0.00061912 -0.00067036 -0.00000042 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22503104 -0.00007951 0.00010475 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23441144 0.00088063 -0.00105929 -0.00000093 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.013 0.26213992 -0.00002456 0.00004636 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27790273 0.00004089 -0.00006662 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.013 0.29006696 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0.00005573 -0.00004112 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.016 0.13184734 0.00005532 -0.00007295 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.016 0.15141137 -0.00033578 0.00032742 -0.00000011 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.016 0.16079178 0.00022097 -0.00022474 -0.00000005 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.016 0.18852025 0.00002913 -0.00000159 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.016 0.20428306 -0.00034439 0.00034824 -0.00000012 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.016 0.21644729 -0.00049290 0.00055548 -0.00000027 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.016 0.23771824 -0.00042075 0.00056516 -0.00000024 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.016 0.25374573 -0.00053069 0.00074785 -0.00000040 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.016 0.26320171 -0.00042368 0.00060933 -0.00000026 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.016 0.27044227 -0.00079789 0.00107467 -0.00000086 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.016 0.27389469 -0.00027015 0.00031148 -0.00000008 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.016 0.28983348 -0.00009453 0.00020358 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.017 0.08222377 -0.00002289 0.00002043 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.017 0.10650942 -0.00005458 0.00003998 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.017 0.11918028 0.00005196 -0.00004168 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.017 0.13874431 0.00004138 -0.00002297 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.017 0.14812471 0.00049238 -0.00043566 -0.00000021 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.017 0.17585319 -0.00005058 0.00006161 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.017 0.19161600 -0.00000419 -0.00000107 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.017 0.20378023 0.00039831 -0.00042706 -0.00000017 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.017 0.22505118 -0.00003885 0.00005642 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.017 0.24107867 0.00002350 0.00002032 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.017 0.25053465 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Mu2.0001 Se1.025 In2.008 In1.011 0.23654984 0.00002810 -0.00002195 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.011 0.24922070 -0.00015410 0.00018415 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.011 0.26878473 -0.00005066 0.00005650 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.011 0.27816513 0.00025363 -0.00032913 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.012 0.14288334 -0.00003427 0.00004210 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.012 0.16716900 -0.00027655 0.00027946 -0.00000008 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.012 0.17983986 0.00060525 -0.00061155 -0.00000037 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.012 0.19940389 -0.00026342 0.00028883 -0.00000008 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.012 0.20878429 0.00032941 -0.00038300 -0.00000013 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.012 0.23651277 0.00001178 0.00000844 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.012 0.25227558 -0.00031800 0.00039802 -0.00000013 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.012 0.26443981 0.00022957 -0.00028914 -0.00000007 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.012 0.28571076 -0.00029714 0.00042511 -0.00000013 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.013 0.13206913 0.00022746 -0.00018079 -0.00000004 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.013 0.15635479 0.00015928 -0.00015825 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.013 0.16902565 0.00072032 -0.00070210 -0.00000051 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.013 0.18858968 -0.00019360 0.00021079 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.013 0.19797008 0.00039335 -0.00043303 -0.00000017 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.013 0.22569856 0.00002120 -0.00002379 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.013 0.24146137 -0.00011449 0.00011711 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.013 0.25362560 0.00015194 -0.00018089 -0.00000003 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.013 0.27489654 0.00001913 0.00002065 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.013 0.29092404 -0.00028853 0.00037440 -0.00000011 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.014 0.10017013 -0.00001620 0.00000490 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.014 0.12445578 0.00007581 -0.00005922 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.014 0.13712664 -0.00001570 0.00002964 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.014 0.15669067 0.00002311 -0.00003102 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16607107 -0.00006196 0.00006330 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.014 0.19379955 -0.00004511 0.00004436 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.014 0.20956236 0.00001558 -0.00000113 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.014 0.22172659 0.00022532 -0.00020448 -0.00000005 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.014 0.24299754 0.00029894 -0.00040209 -0.00000012 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.014 0.25902503 -0.00018757 0.00022873 -0.00000004 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.014 0.26848101 0.00001453 -0.00002588 0.00000000 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.014 0.27572157 0.00003811 -0.00004876 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.014 0.27917399 -0.00011291 0.00014856 -0.00000002 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.014 0.29511278 0.00025429 -0.00037731 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.015 0.08840110 0.00009417 -0.00005025 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.015 0.11268675 -0.00010179 0.00009055 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.015 0.12535761 0.00012801 -0.00010279 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.015 0.14492164 -0.00025088 0.00020508 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.15430205 0.00029447 -0.00027275 -0.00000008 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.18203052 0.00015477 -0.00013242 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.015 0.19779333 -0.00016593 0.00020549 -0.00000003 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.015 0.20995756 -0.00003522 0.00000279 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.015 0.23122851 -0.00016730 0.00023346 -0.00000004 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.015 0.24725600 -0.00001243 0.00002979 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.015 0.25671198 -0.00037042 0.00046199 -0.00000017 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26395254 0.00011791 -0.00017491 -0.00000002 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.015 0.26740496 -0.00032917 0.00040489 -0.00000013 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28334375 -0.00047185 0.00053992 -0.00000025 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.015 0.29506479 -0.00043121 0.00051248 -0.00000022 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.016 0.05844946 0.00003263 -0.00000137 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.016 0.08273512 -0.00010275 0.00005728 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.016 0.09540598 -0.00000406 -0.00001061 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.016 0.11497001 -0.00013589 0.00013357 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.016 0.12435041 0.00034826 -0.00026589 -0.00000009 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.016 0.15207889 0.00004016 -0.00002344 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.016 0.16784170 -0.00022793 0.00019812 -0.00000005 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.016 0.18000593 -0.00013461 0.00009893 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.016 0.20127688 -0.00026055 0.00035602 -0.00000009 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.016 0.21730437 -0.00007599 0.00019591 -0.00000001 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.016 0.22676034 -0.00029544 0.00040515 -0.00000012 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.23400091 0.00005850 0.00001432 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23745333 -0.00034852 0.00039843 -0.00000014 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.25339212 -0.00018616 0.00037604 -0.00000007 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.26511315 -0.00017707 0.00020018 -0.00000004 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.016 0.27069118 0.00022914 -0.00018602 -0.00000004 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.016 0.29782164 0.00052922 -0.00069352 -0.00000037 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.017 0.04578240 0.00006976 -0.00001622 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.017 0.07006806 -0.00011893 0.00005669 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.017 0.08273892 0.00002377 -0.00001446 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.017 0.10230295 -0.00010619 0.00008274 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.017 0.11168335 0.00018918 -0.00013318 -0.00000003 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.017 0.13941183 0.00002518 -0.00001455 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.017 0.15517464 -0.00021764 0.00019326 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.017 0.16733887 0.00012415 -0.00011567 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18860981 -0.00000575 0.00000295 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.017 0.20463731 -0.00018626 0.00026700 -0.00000005 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.017 0.21409328 -0.00016581 0.00020873 -0.00000003 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.017 0.22133385 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Mu2.0001 Se1.028 In2.009 In1.010 0.27033146 -0.00001179 -0.00000303 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29805994 -0.00000998 0.00001457 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.011 0.19073722 -0.00043700 0.00045586 -0.00000020 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21502287 0.00021596 -0.00023504 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22769373 -0.00041150 0.00047452 -0.00000020 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24725776 0.00032038 -0.00040165 -0.00000013 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25663816 0.00043475 -0.00050877 -0.00000022 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28436664 -0.00020045 0.00024478 -0.00000005 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.012 0.12135638 0.00020118 -0.00015718 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14564203 0.00024226 -0.00021539 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15831289 0.00036184 -0.00031437 -0.00000011 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17787693 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Mu2.0001 Se1.027 In2.009 In1.013 0.16706271 -0.00048391 0.00046811 -0.00000023 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17644311 0.00005724 -0.00008138 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20417159 0.00016572 -0.00017453 -0.00000003 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21993440 -0.00046436 0.00054111 -0.00000025 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.013 0.23209863 -0.00068876 0.00080265 -0.00000055 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25336958 0.00026804 -0.00030094 -0.00000008 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26939707 -0.00098220 0.00125782 -0.00000124 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27885305 -0.00054350 0.00068888 -0.00000037 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28609361 -0.00141422 0.00182511 -0.00000258 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28954603 -0.00070969 0.00090153 -0.00000064 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07864316 -0.00022853 0.00011570 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10292881 0.00023813 -0.00015571 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11559967 0.00023967 -0.00017220 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13516371 0.00044678 -0.00034693 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14454411 0.00001540 -0.00001862 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17227259 -0.00024212 0.00023360 -0.00000006 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18803539 0.00049272 -0.00050675 -0.00000025 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.014 0.20019963 0.00024697 -0.00026579 -0.00000007 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22147057 0.00008701 -0.00005619 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23749806 0.00039411 -0.00043069 -0.00000017 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24695404 -0.00013544 0.00017031 -0.00000002 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25419461 0.00069010 -0.00078598 -0.00000054 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25764702 -0.00037332 0.00046048 -0.00000017 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27358581 0.00036041 -0.00042038 -0.00000015 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28530685 -0.00009618 0.00012366 -0.00000001 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29088488 0.00018853 -0.00021832 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06687413 0.00002713 -0.00001323 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09115979 -0.00006438 0.00002975 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10383065 -0.00006964 0.00004528 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12339468 -0.00006353 0.00004847 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13277508 0.00062943 -0.00049560 -0.00000031 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.16050356 0.00000669 -0.00001716 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17626637 -0.00004730 0.00003155 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18843060 0.00058552 -0.00059744 -0.00000035 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20970154 -0.00003509 0.00002680 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22572904 0.00001476 -0.00004453 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23518501 -0.00017216 0.00019383 -0.00000003 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24242558 0.00020986 -0.00024519 -0.00000005 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24587799 -0.00044675 0.00051683 -0.00000023 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.26181678 0.00032061 -0.00037247 -0.00000012 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27353782 -0.00015908 0.00021318 -0.00000003 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27911585 -0.00061209 0.00078348 -0.00000048 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03692250 -0.00007922 0.00001487 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.016 0.29441198 0.00002155 -0.00002223 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06120815 0.00005112 -0.00002195 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07387901 -0.00014355 0.00006437 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09344304 0.00002981 -0.00002982 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10282345 0.00071257 -0.00045988 -0.00000033 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13055192 -0.00006258 0.00004281 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14631473 0.00011659 -0.00009149 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15847896 0.00036232 -0.00033887 -0.00000012 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17974991 -0.00039637 0.00035838 -0.00000014 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19577740 0.00026551 -0.00032662 -0.00000009 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20523338 -0.00026978 0.00029982 -0.00000008 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21247394 0.00052470 -0.00057941 -0.00000030 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21592636 -0.00028448 0.00033250 -0.00000009 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.23186515 0.00056913 -0.00072241 -0.00000041 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24358619 -0.00028894 0.00035283 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24916422 -0.00052301 0.00056384 -0.00000029 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27629467 0.00033710 -0.00042261 -0.00000014 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28543675 0.00011470 -0.00014339 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02425544 -0.00015804 0.00002364 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.28174492 -0.00001285 0.00001563 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04854109 0.00004892 -0.00001518 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06121195 0.00005568 -0.00001928 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08077598 0.00030099 -0.00015904 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09015638 0.00067108 -0.00037855 -0.00000025 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11788486 -0.00014832 0.00009933 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13364767 0.00036244 -0.00028540 -0.00000010 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14581190 0.00055411 -0.00049310 -0.00000027 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16708285 -0.00002259 0.00002330 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18311034 0.00043086 -0.00047557 -0.00000020 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19256632 -0.00020595 0.00019780 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19980688 0.00065256 -0.00071906 -0.00000047 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20325930 0.00001146 -0.00002276 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21919809 0.00042400 -0.00050677 -0.00000021 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23091913 -0.00029362 0.00034704 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23649716 -0.00041310 0.00046963 -0.00000019 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26362761 0.00002886 -0.00003526 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27276969 0.00037280 -0.00044490 -0.00000017 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29987803 -0.00007978 0.00008358 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24427531 0.00008575 -0.00008129 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27288392 -0.00002273 0.00005287 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29545044 -0.00026211 0.00035510 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28175714 0.00040477 -0.00052049 -0.00000021 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21237630 0.00028715 -0.00031556 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24098492 0.00015278 -0.00017701 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29203691 0.00004237 -0.00005175 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20156209 -0.00054899 0.00058288 -0.00000032 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23017070 -0.00027132 0.00030579 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28122269 0.00020756 -0.00024818 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28368141 0.00033157 -0.00042805 -0.00000014 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26998811 -0.00034389 0.00043297 -0.00000015 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29859672 0.00006654 -0.00006975 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20060727 -0.00027337 0.00028883 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22921589 -0.00001265 -0.00000182 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28026788 -0.00003348 0.00004036 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18979306 0.00025685 -0.00026247 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21840167 0.00007528 -0.00008693 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26945367 -0.00019442 0.00023603 -0.00000005 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29711646 0.00009025 -0.00010648 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15789405 -0.00039443 0.00035462 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18650267 -0.00024875 0.00024701 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23755466 0.00002944 -0.00003316 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26521746 -0.00023504 0.00028805 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29159133 0.00035065 -0.00044068 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25372978 0.00024123 -0.00029104 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28233839 -0.00013217 0.00017554 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24003647 -0.00023681 0.00029456 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26864509 0.00009737 -0.00010022 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17065564 -0.00017977 0.00016484 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19926425 0.00003645 -0.00005728 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25031624 -0.00001877 0.00001650 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27797904 0.00003932 -0.00003556 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15984143 0.00014976 -0.00013377 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18845004 -0.00005261 0.00004659 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23950203 -0.00007443 0.00009974 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26716483 0.00016122 -0.00018380 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29353870 -0.00009326 0.00012513 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12794242 -0.00036604 0.00027857 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15655103 -0.00034443 0.00030830 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20760303 0.00010872 -0.00010924 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23526582 -0.00008195 0.00009921 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26163969 0.00041369 -0.00050313 -0.00000021 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27094068 0.00044878 -0.00056003 -0.00000025 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27335068 0.00008894 -0.00010960 -0.00000001 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29628088 -0.00027852 0.00036194 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11617339 0.00007266 -0.00005195 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14478201 0.00017029 -0.00014340 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19583400 -0.00009179 0.00008730 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22349680 -0.00011468 0.00012556 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24987067 -0.00013456 0.00016266 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25917165 -0.00012042 0.00014654 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26158165 -0.00029401 0.00035746 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28451185 0.00015624 -0.00019736 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24106271 -0.00001868 0.00002204 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26967133 0.00001824 -0.00000256 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22736941 0.00009380 -0.00009878 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25597803 0.00011236 -0.00013460 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15798858 0.00006841 -0.00005840 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18659719 0.00013435 -0.00014953 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23764918 0.00000620 -0.00000494 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26531198 -0.00008507 0.00011463 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29168585 -0.00010229 0.00012141 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14717436 -0.00024336 0.00021356 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17578298 -0.00026213 0.00024881 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22683497 0.00016238 -0.00017475 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25449777 -0.00008956 0.00011690 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28087164 0.00035582 -0.00045248 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29017262 0.00046477 -0.00059929 -0.00000028 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29258262 -0.00016558 0.00020594 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11527536 -0.00015979 0.00011458 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14388397 -0.00028168 0.00024330 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19493596 0.00014317 -0.00015359 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22259876 0.00000129 0.00000176 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24897263 0.00029706 -0.00037088 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25827361 0.00029236 -0.00037067 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26068361 -0.00015227 0.00018928 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28361382 -0.00026588 0.00034415 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10350633 0.00023248 -0.00014903 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13211494 0.00035945 -0.00028544 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18316694 -0.00018331 0.00018558 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21082973 0.00002530 -0.00002845 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23720360 -0.00039866 0.00047330 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24650459 -0.00040983 0.00049593 -0.00000020 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24891459 0.00023634 -0.00028197 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27184479 0.00036052 -0.00044270 -0.00000016 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29215203 0.00052917 -0.00068281 -0.00000036 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07355470 0.00019641 -0.00009135 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10216331 0.00029099 -0.00018545 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15321530 -0.00013595 0.00012033 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18087810 0.00001347 -0.00001542 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20725197 -0.00031928 0.00035032 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21655295 -0.00032293 0.00036488 -0.00000012 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21896295 0.00015704 -0.00018189 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24189316 0.00028064 -0.00033165 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26220039 0.00038562 -0.00048254 -0.00000019 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27096019 0.00043462 -0.00053182 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24240300 0.00103000 -0.00124940 -0.00000129 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27101161 0.00050887 -0.00067260 -0.00000034 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23515074 0.00023358 -0.00030715 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26375936 0.00012764 -0.00018865 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18532388 -0.00073984 0.00072093 -0.00000053 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21393249 -0.00009811 0.00003488 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26498448 -0.00041894 0.00055918 -0.00000023 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29264728 -0.00040065 0.00056274 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27333881 -0.00012701 0.00012547 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19870938 0.00050110 -0.00056522 -0.00000028 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22731799 0.00034068 -0.00041208 -0.00000014 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27836998 0.00008896 -0.00003031 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14888251 -0.00030241 0.00027165 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17749113 0.00029104 -0.00028775 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22854312 -0.00009601 0.00012732 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25620592 0.00009845 -0.00009856 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28257979 0.00033073 -0.00043414 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29188077 0.00010747 -0.00013525 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29429077 -0.00009368 0.00013533 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14163026 0.00013160 -0.00010129 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17023887 -0.00007091 0.00011586 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22129086 0.00028736 -0.00034428 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24895366 0.00015249 -0.00018334 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27532753 -0.00003773 0.00006946 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28462851 -0.00005029 0.00006950 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28703851 -0.00070974 0.00088880 -0.00000063 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25181184 -0.00077030 0.00094602 -0.00000073 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28042046 0.00055880 -0.00067473 -0.00000038 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17718241 0.00000885 -0.00002244 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20579103 -0.00008941 0.00011785 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25684302 0.00022251 -0.00028657 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28450582 -0.00011759 0.00012902 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12735555 0.00080191 -0.00059503 -0.00000048 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15596416 0.00057748 -0.00051211 -0.00000030 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20701615 -0.00031476 0.00029821 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23467895 0.00027101 -0.00031757 -0.00000009 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26105282 -0.00101120 0.00119677 -0.00000121 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27035380 -0.00102422 0.00128124 -0.00000131 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27276380 -0.00024005 0.00030422 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29569401 0.00029944 -0.00038214 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.12010329 -0.00112423 0.00081216 -0.00000091 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14871190 -0.00032667 0.00027258 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19976390 -0.00002540 0.00002650 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22742669 -0.00067376 0.00076838 -0.00000052 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25380057 0.00088057 -0.00106788 -0.00000094 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26310155 0.00114642 -0.00141184 -0.00000162 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26551155 -0.00015250 0.00019040 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28844175 -0.00011581 0.00014406 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08366193 -0.00008915 0.00004849 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11227054 0.00026436 -0.00018040 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16332253 -0.00020205 0.00018329 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.19098533 -0.00011274 0.00011178 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21735920 -0.00027946 0.00031058 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22666018 -0.00008536 0.00011594 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22907018 0.00029922 -0.00034467 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25200039 0.00032736 -0.00039480 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27230762 -0.00058674 0.00071411 -0.00000042 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.28106742 -0.00008208 0.00010021 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3943 -0.1304 0.0153 -0.0512 0.0015 0.0013 0.0832 0.0083 0.0599 -0.0235 2 FE1 1s 0.6922 -0.2288 0.0252 -0.0958 0.0032 0.0026 0.1535 0.0158 0.1117 -0.0444 3 FE1 1s 0.4629 -0.1559 0.0353 -0.0753 0.0005 0.0015 0.1354 0.0126 0.1032 -0.0386 4 FE1 1s 0.0307 0.0058 0.0392 -0.0063 0.0207 0.0156 -0.0574 0.0289 0.0918 -0.0599 5 FE1 1s -0.0028 -0.0316 -0.0820 0.1544 -0.0986 -0.0323 0.0164 -0.1134 -0.2417 0.1840 6 FE1 1s -0.0052 0.0097 0.0104 -0.0318 -0.0160 -0.0172 0.0062 -0.0128 0.0740 0.0018 7 FE1 2px 0.0000 0.0000 0.0013 -0.0034 -0.0440 -0.0534 -0.0032 -0.0106 -0.0275 -0.0808 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0223 -0.2888 -0.3510 -0.0213 -0.0697 -0.1829 -0.5369 9 FE1 2px -0.0002 0.0001 0.0068 -0.0124 -0.1497 -0.1823 -0.0110 -0.0217 -0.1025 -0.3017 10 FE1 2px 0.0004 -0.0009 -0.0012 -0.0015 -0.0249 -0.0076 -0.0013 0.0024 -0.0001 0.0077 11 FE1 2px 0.0035 -0.0018 -0.0145 -0.0020 -0.0754 -0.1190 -0.0073 -0.0907 0.0388 0.1415 12 FE1 2pz 0.0006 -0.0010 -0.0936 0.0277 0.0004 -0.0001 0.0011 0.0058 0.0422 -0.0183 13 FE1 2pz 0.0036 -0.0062 -0.6179 0.1831 0.0024 -0.0004 0.0074 0.0385 0.2824 -0.1225 14 FE1 2pz -0.0034 -0.0015 -0.3291 0.0856 0.0020 0.0006 0.0234 0.0251 0.1882 -0.0793 15 FE1 2pz 0.0246 -0.0247 -0.0921 0.1000 -0.0115 -0.0101 -0.0591 -0.0354 -0.2656 0.1084 16 FE1 2pz 0.0295 -0.0119 -0.0460 0.0523 0.0406 0.0317 -0.0822 0.0272 -0.1679 0.0021 17 FE1 3d0 -0.0010 0.0081 0.0083 0.0524 -0.0071 -0.0086 -0.0108 0.0068 -0.0069 0.0060 18 FE1 3d0 0.0036 0.0032 0.0044 0.0179 -0.0045 -0.0048 -0.0030 0.0015 0.0091 0.0014 19 FE1 3d0 -0.0037 0.0263 0.0248 -0.0823 0.0511 0.0396 -0.0232 0.0628 0.1360 -0.1158 20 FE1 3d1+ 0.0001 -0.0005 -0.0026 -0.0038 -0.0052 -0.0138 0.0011 -0.0315 0.0085 0.0212 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0024 -0.0159 -0.0257 0.0000 -0.0356 0.0123 0.0330 22 FE1 3d1+ -0.0020 0.0020 -0.0028 -0.0121 -0.0888 -0.1410 0.0109 -0.0957 0.0796 0.1565 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0086 0.0108 -0.0012 0.0234 -0.0091 -0.0176 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0021 0.0147 0.0198 -0.0009 0.0251 -0.0131 -0.0256 25 FE1 3d2+ -0.0035 0.0035 0.0106 -0.0083 0.0248 -0.0129 0.0091 0.0378 0.0167 -0.0216 26 FE1 4f0 -0.0002 0.0000 -0.0022 0.0005 -0.0001 -0.0001 -0.0003 -0.0002 0.0015 0.0004 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0017 0.0025 0.0003 0.0010 0.0011 0.0033 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0001 30 FE2 1s 0.1275 0.4007 -0.0142 0.0164 -0.0037 0.0006 0.0747 -0.0026 -0.0558 0.0170 31 FE2 1s 0.2267 0.7126 -0.0285 0.0300 -0.0071 0.0012 0.1412 -0.0055 -0.1119 0.0343 32 FE2 1s 0.1419 0.4537 -0.0133 0.0290 -0.0051 -0.0003 0.1169 -0.0016 -0.0728 0.0218 33 FE2 1s 0.0203 0.0290 0.0162 0.0496 -0.0164 -0.0076 -0.0954 -0.0238 -0.0031 0.0237 34 FE2 1s -0.0026 0.0225 0.0594 -0.1520 0.1074 0.0394 -0.0260 0.1175 0.1913 -0.1782 35 FE2 1s 0.0102 -0.0056 -0.0199 0.0270 0.0115 0.0110 -0.0246 0.0066 -0.0746 0.0078 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0020 -0.0672 0.0704 -0.0010 -0.0218 0.0009 -0.0083 37 FE2 2px -0.0002 -0.0005 -0.0053 -0.0133 -0.4447 0.4670 -0.0070 -0.1453 0.0057 -0.0556 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0070 -0.2261 0.2376 -0.0042 -0.0613 0.0017 -0.0294 39 FE2 2px -0.0002 -0.0004 -0.0022 0.0007 -0.0544 -0.0025 0.0027 -0.0194 0.0132 0.0402 40 FE2 2px 0.0000 -0.0008 -0.0016 0.0032 -0.0339 0.0825 0.0030 -0.0379 -0.0151 -0.0302 41 FE2 2pz 0.0003 -0.0014 0.0245 0.0875 -0.0052 -0.0035 0.0371 0.0022 0.0171 -0.0058 42 FE2 2pz 0.0019 -0.0091 0.1621 0.5795 -0.0343 -0.0232 0.2467 0.0146 0.1145 -0.0387 43 FE2 2pz 0.0019 -0.0008 0.0869 0.2907 -0.0175 -0.0123 0.1135 0.0085 0.0787 -0.0257 44 FE2 2pz 0.0047 -0.0371 -0.0042 0.1336 -0.0120 -0.0091 0.0311 -0.0243 -0.2033 0.0802 45 FE2 2pz -0.0005 -0.0210 0.0023 0.0396 0.0154 0.0085 0.0355 0.0142 -0.0773 0.0032 46 FE2 3d0 0.0039 0.0028 0.0088 -0.0027 -0.0002 -0.0019 -0.0077 0.0031 0.0108 -0.0030 47 FE2 3d0 0.0039 0.0022 0.0029 0.0014 0.0010 0.0000 -0.0117 0.0000 -0.0098 0.0028 48 FE2 3d0 0.0103 -0.0306 -0.0404 0.0792 -0.0283 -0.0130 -0.0116 -0.0441 -0.1621 0.0883 49 FE2 3d1+ 0.0011 0.0024 0.0014 -0.0018 0.0075 -0.0252 -0.0045 0.0464 0.0017 0.0068 50 FE2 3d1+ 0.0005 0.0009 0.0002 -0.0021 0.0101 -0.0273 -0.0045 0.0384 0.0020 0.0074 51 FE2 3d1+ -0.0007 0.0011 0.0004 -0.0023 0.0019 -0.1024 0.0033 0.0035 0.0287 0.0674 52 FE2 3d2+ 0.0009 0.0040 -0.0012 -0.0003 0.0074 -0.0137 0.0005 0.0239 0.0011 0.0077 53 FE2 3d2+ 0.0004 0.0016 -0.0002 -0.0004 0.0067 -0.0184 -0.0001 0.0190 0.0021 0.0091 54 FE2 3d2+ 0.0023 0.0019 0.0007 -0.0007 0.0532 0.0519 -0.0143 0.0637 -0.0294 -0.0736 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0010 0.0014 -0.0001 0.0005 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0023 -0.0033 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0012 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0003 0.0055 0.0118 -0.0232 -0.0060 -0.0476 0.0833 0.0201 0.0181 60 H1 1s 0.0014 0.0001 -0.0161 -0.0042 -0.0413 -0.0188 -0.0157 -0.0425 0.0083 0.0527 61 H23 1s 0.0010 0.0003 0.0104 0.0271 0.0246 0.0076 -0.0893 -0.0850 0.0390 -0.0338 62 H23 1s 0.0037 0.0024 -0.0231 -0.0012 0.0434 0.0209 -0.0419 0.0374 -0.0402 -0.0409 63 O1 1s -0.0212 -0.0097 -0.0709 -0.0758 0.1555 0.0282 0.1943 -0.3126 -0.0820 -0.0559 64 O1 1s 0.0238 0.0105 0.0796 0.0881 -0.2227 -0.0480 -0.2251 0.3300 0.1095 0.1028 65 O1 2px -0.0104 -0.0050 -0.0232 -0.0127 0.0208 -0.0002 -0.0076 0.0279 0.0056 0.0149 66 O1 2px -0.0104 -0.0057 -0.0141 -0.0109 0.0427 0.0077 0.0074 0.0308 0.0008 -0.0128 67 O1 2px -0.0007 -0.0002 0.0159 0.0091 0.0580 0.0229 -0.0032 0.0804 -0.0088 -0.0601 68 O1 2pz 0.0070 -0.0136 0.0121 -0.0078 -0.0003 -0.0500 -0.0228 0.0178 -0.0085 0.0042 69 O1 2pz 0.0058 -0.0102 0.0083 -0.0055 -0.0038 -0.0592 -0.0204 0.0090 -0.0041 0.0189 70 O1 2pz -0.0112 0.0321 0.0552 -0.1129 0.0672 0.1211 -0.0075 0.0912 0.1735 -0.2084 71 O1 3d0 0.0001 0.0001 -0.0009 -0.0008 0.0002 0.0006 0.0020 -0.0046 -0.0010 -0.0008 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 -0.0002 0.0036 0.0003 0.0013 0.0024 -0.0021 73 O1 3d2+ 0.0007 0.0004 0.0029 0.0031 -0.0059 -0.0011 -0.0073 0.0117 0.0031 0.0026 74 O23 1s -0.0421 -0.0198 -0.1394 -0.1732 -0.1521 -0.0295 0.3500 0.3152 -0.1661 0.1223 75 O23 1s 0.0490 0.0245 0.1634 0.2069 0.2221 0.0526 -0.4161 -0.3314 0.1771 -0.1828 76 O23 2px 0.0112 0.0052 0.0242 0.0103 -0.0375 -0.0030 0.0058 0.0255 0.0031 0.0174 77 O23 2px 0.0109 0.0064 0.0179 0.0099 -0.0115 0.0014 -0.0102 0.0272 -0.0043 -0.0013 78 O23 2px -0.0003 0.0057 0.0035 -0.0045 0.1287 0.0558 -0.0057 0.1632 -0.0556 -0.1330 79 O23 2py 0.0163 0.0084 0.0385 0.0266 0.0400 -0.0029 0.0193 0.0182 -0.0078 0.0118 80 O23 2py 0.0180 0.0095 0.0225 0.0290 0.0476 0.0002 -0.0119 0.0125 -0.0245 0.0054 81 O23 2py -0.0014 -0.0011 -0.0188 -0.0075 -0.0255 -0.0269 0.0122 -0.0226 -0.0115 0.0500 82 O23 2pz 0.0138 -0.0245 0.0201 -0.0136 -0.0003 0.0492 -0.0370 -0.0160 -0.0139 0.0052 83 O23 2pz 0.0107 -0.0196 0.0157 -0.0070 0.0040 0.0624 -0.0306 -0.0055 -0.0251 -0.0111 84 O23 2pz -0.0287 0.0706 0.1133 -0.2593 0.0275 -0.0974 0.0103 0.0484 0.5193 -0.1134 85 O23 3d2- 0.0013 0.0007 0.0052 0.0058 0.0040 0.0006 -0.0117 -0.0107 0.0057 -0.0041 86 O23 3d1- 0.0005 -0.0015 -0.0003 -0.0002 0.0000 0.0042 -0.0004 0.0007 -0.0057 0.0006 87 O23 3d0 0.0003 0.0003 -0.0016 -0.0016 -0.0001 -0.0005 0.0037 0.0045 -0.0020 0.0015 88 O23 3d1+ 0.0002 -0.0009 0.0001 -0.0003 -0.0002 0.0000 -0.0002 -0.0005 -0.0024 0.0012 89 O23 3d2+ -0.0007 -0.0004 -0.0029 -0.0035 -0.0043 -0.0007 0.0068 0.0059 -0.0031 0.0023 90 N12 1s 0.0162 -0.0047 -0.0360 0.0263 -0.0305 -0.0371 -0.0457 -0.0416 -0.0596 0.0740 91 N12 2px -0.0348 0.0105 0.0843 -0.0631 0.0742 0.0887 0.1070 0.1018 0.1433 -0.1815 92 N12 2px -0.0331 0.0128 0.0854 -0.0623 0.1335 0.1661 0.0932 0.1544 0.1087 -0.2723 93 N12 2py -0.0604 0.0183 0.1467 -0.1092 0.1328 0.1594 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No. 1.9856 1.9850 1.9815 1.9745 1.9730 1.9715 1.9691 1.9680 1.8538 1.0182 1 FE1 1s 0.0106 -0.0015 0.0028 -0.0349 -0.0401 0.0076 0.0173 0.0086 -0.0035 0.0003 2 FE1 1s 0.0135 -0.0022 0.0047 -0.0704 -0.0822 0.0156 0.0325 0.0172 -0.0062 0.0017 3 FE1 1s 0.0438 -0.0054 -0.0023 -0.0554 -0.0592 0.0116 0.0445 0.0172 -0.0142 -0.0039 4 FE1 1s -0.0225 0.0152 0.0648 0.0914 0.0644 -0.0182 -0.1503 -0.0426 0.0491 0.0169 5 FE1 1s 0.0738 -0.1242 -0.0193 -0.1882 -0.1316 0.0239 0.3486 0.0784 -0.0119 0.0026 6 FE1 1s -0.0389 -0.0055 0.0012 -0.0023 0.0035 -0.0002 -0.0158 -0.0094 0.0062 -0.0008 7 FE1 2px 0.0000 -0.0012 -0.0005 -0.0066 0.0015 -0.0132 0.0008 -0.0076 -0.0005 -0.0005 8 FE1 2px 0.0001 -0.0083 -0.0030 -0.0455 0.0100 -0.0905 0.0058 -0.0528 -0.0034 -0.0037 9 FE1 2px 0.0009 -0.0019 -0.0021 -0.0174 0.0010 -0.0441 0.0032 -0.0201 -0.0008 0.0044 10 FE1 2px -0.0018 -0.0298 -0.0067 0.0043 0.0161 0.0503 -0.0228 0.0641 -0.0006 0.0090 11 FE1 2px -0.0016 0.0617 -0.0090 -0.0180 0.0111 0.0027 -0.0034 -0.0119 -0.0044 -0.0238 12 FE1 2pz 0.0181 -0.0013 0.0006 0.0101 0.0130 -0.0023 -0.0011 -0.0014 -0.0002 0.0001 13 FE1 2pz 0.1218 -0.0087 0.0041 0.0695 0.0898 -0.0161 -0.0074 -0.0095 -0.0012 0.0010 14 FE1 2pz 0.0730 -0.0062 0.0036 0.0392 0.0481 -0.0081 -0.0140 -0.0080 0.0029 0.0012 15 FE1 2pz 0.0233 0.0044 -0.0231 -0.0579 -0.0290 0.0081 0.1393 0.0393 -0.0515 -0.0270 16 FE1 2pz -0.0256 0.0307 -0.0001 0.0250 0.0135 -0.0014 -0.0247 0.0031 -0.0125 -0.0026 17 FE1 3d0 -0.0203 0.0238 0.8087 -0.0328 -0.0260 -0.0040 -0.1593 -0.0531 0.0688 0.0688 18 FE1 3d0 -0.0175 0.0087 0.3192 -0.0123 -0.0101 -0.0025 -0.0689 -0.0232 0.0357 0.0272 19 FE1 3d0 -0.1211 0.0230 0.0507 0.0405 0.0056 -0.0005 -0.1381 -0.0268 0.0240 0.0200 20 FE1 3d1+ 0.0014 0.0019 -0.0624 -0.0244 0.0123 -0.0472 0.0144 -0.0181 -0.0114 0.5332 21 FE1 3d1+ -0.0002 0.0042 -0.0268 -0.0175 0.0090 -0.0228 0.0079 -0.0195 -0.0059 0.1707 22 FE1 3d1+ 0.0162 0.0820 0.0009 -0.0085 -0.0078 -0.0314 0.0220 -0.0414 0.0027 -0.0556 23 FE1 3d2+ -0.0006 -0.0009 0.0055 -0.0128 0.0185 0.0432 -0.0091 0.0226 -0.0001 -0.1366 24 FE1 3d2+ -0.0009 -0.0057 0.0035 -0.0125 0.0143 0.0258 -0.0077 0.0154 -0.0008 -0.0377 25 FE1 3d2+ 0.0136 0.0878 -0.0040 0.0239 -0.0162 0.0103 0.0097 0.0187 0.0062 0.0232 26 FE1 4f0 0.0008 0.0000 -0.0008 0.0006 0.0005 -0.0001 -0.0012 -0.0005 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0004 -0.0005 0.0000 0.0002 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0019 0.0003 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0007 -0.0001 -0.0012 -0.0004 0.0003 0.0001 30 FE2 1s 0.0715 -0.0035 -0.0190 -0.0062 -0.0255 0.0070 -0.0597 -0.0150 0.0028 0.0026 31 FE2 1s 0.1360 -0.0075 -0.0408 -0.0135 -0.0543 0.0147 -0.1253 -0.0316 0.0050 0.0052 32 FE2 1s 0.1322 -0.0014 -0.0207 -0.0052 -0.0341 0.0101 -0.0980 -0.0263 0.0098 0.0045 33 FE2 1s -0.0149 -0.0168 0.0465 -0.0318 0.0514 -0.0192 0.3374 0.0940 -0.0631 -0.0291 34 FE2 1s -0.0864 0.1252 -0.0113 0.1709 0.0982 -0.0122 -0.4073 -0.0920 0.0143 0.0019 35 FE2 1s 0.0026 0.0077 -0.0024 0.0043 -0.0022 -0.0014 0.0202 0.0105 -0.0049 -0.0006 36 FE2 2px 0.0010 0.0503 -0.0014 -0.0068 0.0054 -0.0032 -0.0068 0.0151 -0.0002 -0.0001 37 FE2 2px 0.0072 0.3394 -0.0093 -0.0474 0.0374 -0.0223 -0.0470 0.1052 -0.0017 -0.0005 38 FE2 2px 0.0047 0.1845 -0.0048 -0.0158 0.0116 -0.0115 -0.0177 0.0382 0.0008 0.0005 39 FE2 2px -0.0002 -0.0693 0.0062 0.0305 -0.0367 -0.0110 0.0512 -0.1146 0.0081 -0.0163 40 FE2 2px -0.0150 -0.2344 0.0091 -0.0141 0.0195 0.0297 -0.0008 -0.0024 -0.0070 -0.0037 41 FE2 2pz -0.0485 0.0028 -0.0123 -0.0038 -0.0098 0.0021 -0.0142 -0.0029 -0.0003 -0.0002 42 FE2 2pz -0.3275 0.0186 -0.0842 -0.0267 -0.0682 0.0148 -0.0984 -0.0205 -0.0023 -0.0014 43 FE2 2pz -0.1907 0.0090 -0.0361 -0.0085 -0.0270 0.0058 -0.0498 -0.0118 0.0062 0.0025 44 FE2 2pz 0.2506 0.0063 0.0220 -0.0259 0.0312 -0.0070 0.1873 0.0472 -0.0564 -0.0270 45 FE2 2pz 0.1281 0.0221 -0.0010 0.0307 0.0089 -0.0053 -0.0244 0.0001 -0.0044 -0.0030 46 FE2 3d0 -0.0044 0.0053 0.0357 0.0590 0.0385 -0.0061 -0.0699 -0.0217 -0.7565 -0.3610 47 FE2 3d0 -0.0045 0.0030 0.0110 0.0203 0.0191 -0.0042 -0.0192 -0.0061 -0.2131 -0.0936 48 FE2 3d0 0.0736 -0.0385 0.0069 -0.0470 0.0124 0.0106 0.0373 -0.0087 -0.0202 -0.0105 49 FE2 3d1+ 0.0036 0.1106 -0.0010 0.0666 -0.0499 0.0244 0.0455 -0.1287 -0.2758 0.2716 50 FE2 3d1+ 0.0022 0.1020 -0.0024 0.0373 -0.0335 0.0073 0.0290 -0.0697 -0.0730 0.0705 51 FE2 3d1+ 0.0237 0.2031 -0.0037 0.0243 -0.0345 -0.0280 0.0297 -0.0261 0.0113 -0.0228 52 FE2 3d2+ 0.0036 0.0690 -0.0088 -0.0387 0.0067 0.0133 0.0448 -0.1277 0.3665 -0.5422 53 FE2 3d2+ 0.0048 0.0657 -0.0042 -0.0207 0.0074 0.0056 0.0195 -0.0714 0.0963 -0.1311 54 FE2 3d2+ -0.0218 0.0236 -0.0002 0.0105 -0.0046 0.0049 -0.0020 -0.0422 0.0008 0.0356 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 -0.0026 -0.0006 0.0009 0.0003 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0018 0.0001 -0.0007 0.0002 -0.0002 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0007 0.0009 0.0013 0.0010 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0004 0.0001 0.0000 0.0023 0.0006 -0.0003 -0.0002 59 H1 1s 0.0240 -0.0117 -0.0057 -0.1182 -0.0882 -0.1508 -0.0782 0.0525 -0.0144 -0.0161 60 H1 1s -0.0306 -0.0644 0.0001 -0.0515 -0.0318 -0.0559 -0.0410 0.0152 -0.0083 -0.0270 61 H23 1s 0.0456 0.0008 0.0005 -0.0796 -0.2125 0.2081 -0.0648 -0.0722 -0.0164 0.0059 62 H23 1s -0.0531 0.0609 -0.0014 -0.0294 -0.0950 0.0830 -0.0337 -0.0286 -0.0006 0.0256 63 O1 1s -0.1027 0.0488 0.0139 0.0135 -0.0122 -0.0491 -0.0169 0.0185 -0.0057 -0.0303 64 O1 1s 0.1179 -0.1109 -0.0360 -0.0323 0.0489 0.1047 0.0239 -0.0317 0.0068 0.0527 65 O1 2px 0.0048 -0.0086 -0.0243 -0.2442 -0.1848 -0.3203 -0.1694 0.1154 -0.0267 -0.0368 66 O1 2px 0.0185 0.0288 -0.0045 -0.1937 -0.1483 -0.2699 -0.1433 0.0954 -0.0273 -0.0428 67 O1 2px 0.0328 0.0847 0.0193 -0.0214 -0.0155 -0.0600 -0.0121 0.0222 -0.0016 -0.0020 68 O1 2pz 0.0218 0.0172 -0.0356 0.1205 0.1356 0.1813 -0.3856 0.3031 0.0601 0.0218 69 O1 2pz 0.0188 0.0407 -0.0275 0.1027 0.1061 0.1448 -0.3056 0.2463 0.0539 0.0234 70 O1 2pz -0.1309 -0.1134 0.0127 0.0774 0.0588 0.0439 -0.1988 0.0032 0.0246 0.0400 71 O1 3d0 -0.0016 -0.0003 -0.0010 0.0044 0.0038 0.0074 0.0068 -0.0051 0.0008 0.0007 72 O1 3d1+ -0.0012 -0.0029 0.0011 0.0013 0.0012 0.0027 0.0022 -0.0009 0.0003 0.0021 73 O1 3d2+ 0.0038 -0.0026 0.0009 -0.0086 -0.0047 -0.0097 -0.0044 0.0027 -0.0013 -0.0016 74 O23 1s -0.2096 -0.0223 0.0129 -0.0002 0.0128 0.0496 -0.0067 -0.0206 -0.0057 0.0255 75 O23 1s 0.2415 0.0777 -0.0520 0.0345 -0.0199 -0.1060 0.0199 0.0361 0.0208 -0.0420 76 O23 2px -0.0029 -0.0232 0.0382 0.5998 -0.1892 -0.4007 0.1208 0.2312 0.0774 -0.0598 77 O23 2px -0.0139 0.0130 0.0172 0.4927 -0.1654 -0.3394 0.0979 0.1944 0.0755 -0.0523 78 O23 2px -0.0180 0.1957 -0.0157 0.1164 -0.0844 -0.0839 0.0236 0.0471 0.0261 0.0390 79 O23 2py -0.0016 0.0192 0.0075 -0.1592 0.6213 -0.2779 0.0864 0.0450 -0.0110 0.0147 80 O23 2py -0.0215 0.0394 -0.0162 -0.1370 0.4973 -0.2278 0.0809 0.0383 -0.0047 0.0049 81 O23 2py -0.0292 -0.0089 -0.0345 -0.0514 0.0657 -0.0316 -0.0018 0.0037 0.0000 -0.0232 82 O23 2pz 0.0283 -0.0291 -0.0799 0.2140 0.0882 -0.2032 -0.4351 -0.5708 0.0816 0.0360 83 O23 2pz 0.0229 -0.0518 -0.0560 0.1744 0.0770 -0.1666 -0.3484 -0.4596 0.0692 0.0263 84 O23 2pz -0.2076 0.2205 0.0006 0.1481 0.0743 -0.0675 -0.3405 -0.1380 0.0517 -0.0095 85 O23 3d2- 0.0068 0.0011 0.0023 -0.0047 -0.0102 0.0127 -0.0029 -0.0045 -0.0016 0.0008 86 O23 3d1- 0.0013 -0.0032 -0.0016 0.0012 -0.0031 0.0023 -0.0016 -0.0005 -0.0012 0.0016 87 O23 3d0 -0.0027 0.0008 -0.0020 0.0025 0.0088 -0.0094 0.0062 0.0080 0.0003 -0.0004 88 O23 3d1+ 0.0014 -0.0005 -0.0012 -0.0027 0.0013 0.0023 -0.0019 -0.0022 -0.0003 -0.0001 89 O23 3d2+ -0.0039 -0.0009 -0.0012 0.0013 0.0079 -0.0039 0.0022 0.0008 0.0000 0.0000 90 N12 1s -0.0325 0.0077 -0.0041 -0.0104 -0.0034 -0.0019 0.0106 -0.0015 -0.0038 -0.0064 91 N12 2px 0.0756 -0.0162 0.0038 0.0253 0.0108 0.0071 -0.0263 0.0070 0.0087 0.0221 92 N12 2px 0.0508 -0.0421 0.0176 0.0320 0.0116 -0.0035 -0.0446 -0.0001 0.0087 0.0461 93 N12 2py 0.1312 -0.0291 0.0084 0.0459 0.0154 0.0060 -0.0438 0.0046 0.0153 0.0322 94 N12 2py 0.0961 0.0009 0.0253 0.0544 0.0186 0.0109 -0.0639 0.0064 0.0180 0.0540 95 N12 2pz 0.1049 -0.0227 0.0256 0.0317 0.0116 0.0062 -0.0371 0.0031 0.0131 0.0295 96 N12 2pz 0.1461 -0.0439 -0.0003 0.0528 0.0303 0.0063 -0.0521 0.0056 0.0170 0.0502 97 N3 1s -0.0171 -0.0032 -0.0009 0.0026 -0.0060 0.0032 0.0047 0.0080 -0.0008 0.0051 98 N3 2px -0.0459 -0.0070 0.0073 0.0065 -0.0172 0.0082 0.0107 0.0205 -0.0010 0.0113 99 N3 2px -0.0156 -0.0104 -0.0049 0.0045 -0.0195 0.0085 0.0247 0.0259 -0.0007 0.0364 100 N3 2pz 0.0865 0.0150 0.0040 -0.0126 0.0319 -0.0167 -0.0255 -0.0414 0.0042 -0.0362 101 N3 2pz 0.1180 0.0321 -0.0068 -0.0127 0.0454 -0.0236 -0.0285 -0.0592 0.0060 -0.0671 102 N45 1s -0.0873 -0.0687 0.0001 -0.0016 0.0082 0.0039 -0.0166 -0.0001 0.0023 0.0007 103 N45 2px 0.2154 0.1689 0.0012 0.0014 -0.0173 -0.0112 0.0435 -0.0041 -0.0009 -0.0041 104 N45 2px 0.1993 0.2983 -0.0008 0.0056 -0.0241 -0.0205 0.0410 0.0253 -0.0031 -0.0058 105 N45 2py 0.3727 0.3067 0.0017 0.0065 -0.0319 -0.0165 0.0722 0.0073 -0.0092 0.0029 106 N45 2py 0.2943 0.2510 0.0042 -0.0052 -0.0198 -0.0143 0.0661 -0.0116 -0.0089 0.0062 107 N45 2pz -0.2998 -0.2525 -0.0009 -0.0035 0.0226 0.0129 -0.0515 -0.0016 0.0118 0.0040 108 N45 2pz -0.3699 -0.2879 -0.0034 -0.0132 0.0521 0.0302 -0.1407 -0.0355 0.0029 -0.0002 109 N6 1s -0.0386 0.0717 -0.0032 0.0065 -0.0047 -0.0044 -0.0056 -0.0062 0.0040 0.0016 110 N6 2px -0.1893 0.3609 -0.0172 0.0305 -0.0229 -0.0211 -0.0317 -0.0271 0.0171 0.0097 111 N6 2px -0.1549 0.4071 -0.0197 0.0335 -0.0251 -0.0270 -0.0377 -0.0211 0.0236 0.0150 112 N6 2pz -0.1304 0.2589 -0.0122 0.0178 -0.0142 -0.0136 -0.0190 -0.0168 0.0172 0.0069 113 N6 2pz -0.1533 0.2833 -0.0132 0.0271 -0.0172 -0.0211 -0.0496 -0.0286 0.0153 0.0035 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9913 0.1586 0.0240 0.0216 0.0209 0.0189 0.0177 0.0171 0.0128 1 FE1 1s -0.0004 -0.0021 -0.0001 0.0276 -0.1090 0.0161 -0.0013 -0.0242 -0.0100 0.0648 2 FE1 1s -0.0007 -0.0049 -0.0005 0.0739 -0.2905 0.0430 -0.0044 -0.0558 -0.0241 0.1972 3 FE1 1s -0.0013 -0.0041 0.0004 0.0255 -0.0855 0.0134 0.0033 -0.0517 -0.0187 -0.0228 4 FE1 1s 0.0068 0.0096 -0.0104 -0.1859 0.6322 -0.0633 -0.0084 0.2511 0.0940 -0.3233 5 FE1 1s -0.0156 0.0378 0.0650 1.1011 -0.8960 0.0488 -0.0111 -0.3348 0.0250 -0.1346 6 FE1 1s -0.0034 0.0091 0.0030 0.0168 -0.0318 -0.0042 -0.0027 -0.0043 0.0088 -0.0040 7 FE1 2px -0.0001 0.0016 -0.0001 -0.0006 -0.0016 -0.0093 -0.0082 -0.0025 0.0166 0.0001 8 FE1 2px -0.0004 0.0118 -0.0006 -0.0052 -0.0129 -0.0754 -0.0677 -0.0210 0.1370 0.0002 9 FE1 2px 0.0024 -0.0026 -0.0013 0.0025 0.0048 0.0243 0.0049 0.0057 -0.0336 0.0007 10 FE1 2px 0.0023 -0.0283 0.0339 0.0005 0.0096 0.0416 0.1869 0.0672 -0.3537 0.0038 11 FE1 2px -0.0160 0.0308 -0.0133 -0.0126 -0.0083 -0.0563 -0.0117 0.0003 -0.0015 -0.0014 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0035 0.0140 -0.0020 0.0005 0.0057 0.0013 -0.0073 13 FE1 2pz 0.0002 -0.0031 -0.0004 0.0280 0.1150 -0.0165 0.0039 0.0467 0.0106 -0.0628 14 FE1 2pz 0.0001 0.0001 0.0006 -0.0164 -0.0025 -0.0003 -0.0011 -0.0110 0.0004 0.0266 15 FE1 2pz -0.0012 -0.0047 0.0027 0.0775 -0.1936 0.0029 0.0093 -0.1201 -0.0487 0.0451 16 FE1 2pz 0.0086 -0.0194 -0.0145 -0.1979 0.1608 -0.0078 0.0058 0.0762 -0.0126 0.0659 17 FE1 3d0 -0.0090 -0.0310 0.0087 -0.1548 -0.0820 0.0110 0.0286 -0.4022 -0.1012 -0.3694 18 FE1 3d0 -0.0042 -0.0037 0.0016 0.1306 0.0772 -0.0080 -0.0390 0.5161 0.1367 0.5792 19 FE1 3d0 0.0085 -0.0181 -0.0120 -0.1786 0.1190 0.0185 -0.0040 0.1894 0.0134 0.1277 20 FE1 3d1+ -0.2020 -0.6704 -0.0047 0.0045 0.0222 0.0626 -0.0406 0.0245 -0.0130 0.0282 21 FE1 3d1+ -0.0694 -0.2091 -0.0026 -0.0080 -0.0143 -0.0272 0.0625 -0.0342 -0.0002 -0.0486 22 FE1 3d1+ -0.0365 0.0818 -0.0444 0.0209 -0.0050 -0.0037 -0.1070 -0.0390 0.1743 -0.0064 23 FE1 3d2+ -0.8557 0.1733 -0.0040 0.0004 0.0130 0.0778 -0.0192 -0.0164 0.0434 -0.0045 24 FE1 3d2+ -0.2586 0.0469 0.0027 -0.0022 -0.0095 -0.0591 -0.0059 0.0139 -0.0199 0.0112 25 FE1 3d2+ 0.0096 -0.0299 -0.0416 0.0198 0.0049 0.0363 0.0348 -0.0095 -0.0532 -0.0328 26 FE1 4f0 0.0000 0.0003 0.0001 -0.0064 -0.0083 0.0012 -0.0005 -0.0041 -0.0001 0.0043 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0006 0.0021 -0.0021 -0.0008 0.0061 0.0004 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0009 0.0050 -0.0003 -0.0003 -0.0005 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 0.0001 0.0001 -0.0001 0.0004 0.0001 -0.0020 30 FE2 1s 0.0000 0.0020 -0.0029 -0.1371 -0.0272 0.0100 -0.0029 -0.0058 -0.0070 0.0708 31 FE2 1s -0.0001 0.0042 -0.0070 -0.3747 -0.0714 0.0285 -0.0077 -0.0184 -0.0220 0.2026 32 FE2 1s 0.0000 0.0031 -0.0025 -0.1016 -0.0254 0.0026 -0.0037 0.0110 0.0073 0.0415 33 FE2 1s -0.0030 -0.0115 0.0249 1.2060 0.1484 -0.0729 0.0290 -0.0659 0.0080 -0.7150 34 FE2 1s 0.0164 -0.0426 -0.0680 -1.3669 0.7882 -0.0364 0.0097 0.3197 -0.0426 0.3797 35 FE2 1s 0.0024 -0.0059 -0.0039 -0.0059 0.0253 0.0103 0.0011 -0.0054 -0.0095 -0.0101 36 FE2 2px 0.0006 0.0002 0.0013 0.0002 -0.0018 -0.0148 0.0057 0.0056 -0.0214 -0.0004 37 FE2 2px 0.0043 0.0013 0.0089 0.0021 -0.0146 -0.1197 0.0463 0.0462 -0.1766 -0.0031 38 FE2 2px 0.0017 -0.0003 -0.0095 -0.0008 0.0050 0.0365 -0.0198 -0.0139 0.0513 0.0012 39 FE2 2px -0.0225 0.0250 -0.0205 0.0045 0.0229 0.2635 -0.1047 -0.1241 0.5026 0.0107 40 FE2 2px 0.0043 -0.0108 0.0784 -0.0032 -0.0056 -0.0419 0.0201 0.0134 -0.0089 0.0088 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0087 -0.0124 0.0025 0.0001 -0.0117 -0.0039 -0.0081 42 FE2 2pz 0.0002 -0.0005 -0.0004 -0.0718 -0.1005 0.0204 0.0010 -0.0947 -0.0314 -0.0668 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0130 0.0240 -0.0039 -0.0024 0.0481 0.0157 0.0609 44 FE2 2pz 0.0001 -0.0110 0.0000 0.3186 0.1959 -0.0714 0.0143 0.0818 0.0202 -0.0729 45 FE2 2pz 0.0027 -0.0088 -0.0132 -0.1970 0.1640 0.0139 0.0010 0.0247 -0.0203 0.0157 46 FE2 3d0 0.0016 -0.2807 -0.0736 0.0535 -0.1451 0.0015 0.0083 -0.2061 -0.0132 -0.0881 47 FE2 3d0 0.0005 -0.0720 -0.0189 -0.0448 0.1503 0.0218 -0.0088 0.2400 -0.0041 0.0905 48 FE2 3d0 0.0003 0.0121 0.0304 0.0745 0.0241 -0.1020 0.0023 0.0786 0.0362 0.0139 49 FE2 3d1+ -0.0101 0.2155 0.7682 -0.0019 -0.0272 -0.0897 0.0109 -0.0227 -0.0296 -0.0201 50 FE2 3d1+ -0.0062 0.0556 0.1633 -0.0044 0.0383 0.0687 -0.0065 0.0590 -0.0015 0.0391 51 FE2 3d1+ -0.0174 0.0285 -0.1077 0.0301 0.0092 0.1526 -0.0516 -0.0538 0.1687 -0.0091 52 FE2 3d2+ -0.0051 -0.4341 0.4256 0.0036 0.0328 0.0865 0.0144 0.0589 -0.1196 0.0242 53 FE2 3d2+ -0.0032 -0.0976 0.0858 0.0010 -0.0476 -0.0971 -0.0049 -0.0839 0.1030 -0.0454 54 FE2 3d2+ 0.0106 -0.0148 -0.0363 -0.0344 0.0054 -0.0100 -0.0183 -0.0241 0.1514 0.0155 55 FE2 4f0 0.0000 0.0002 0.0000 0.0000 0.0062 -0.0004 0.0001 0.0066 0.0019 0.0081 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0001 0.0016 0.0010 0.0011 0.0024 -0.0061 0.0018 57 FE2 4f2+ 0.0001 0.0005 -0.0009 -0.0003 0.0000 -0.0043 -0.0009 0.0011 0.0019 0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0016 -0.0018 0.0015 -0.0010 -0.0002 0.0022 -0.0019 59 H1 1s -0.0024 0.0146 0.0274 -0.0020 -0.0480 0.0052 -0.3262 0.2151 -0.0870 -0.1380 60 H1 1s -0.0099 0.0268 0.0368 -0.0815 -0.1354 -0.0226 -0.3870 0.1673 -0.1257 -0.0778 61 H23 1s 0.0020 -0.0248 -0.0300 -0.0271 -0.1287 0.0518 0.2811 0.4157 0.2110 -0.2743 62 H23 1s 0.0100 -0.0287 -0.0379 -0.1638 -0.3143 0.1274 0.3448 0.3056 0.2017 -0.1539 63 O1 1s -0.0151 0.0284 0.0597 0.1086 0.1552 0.0862 -0.2016 0.1665 -0.0332 -0.3604 64 O1 1s 0.0288 -0.0425 -0.0505 -0.0509 -0.0276 -0.0760 0.1529 -0.0905 -0.0268 -0.0763 65 O1 2px -0.0113 0.0302 0.0924 0.1807 0.4014 0.0983 0.6386 -0.2242 0.2131 0.1637 66 O1 2px -0.0131 0.0363 0.0636 0.0223 -0.0329 -0.0344 -0.1343 0.0856 -0.0131 -0.0520 67 O1 2px 0.0023 0.0051 -0.0123 0.0713 0.0344 -0.0181 -0.0141 0.0585 0.0116 -0.0229 68 O1 2pz 0.0384 -0.0521 0.1531 0.3657 -0.2284 0.0703 -0.2589 -0.1579 0.6155 0.0574 69 O1 2pz 0.0372 -0.0517 0.0785 -0.1003 0.1166 -0.0109 0.1613 0.0827 -0.3411 -0.0504 70 O1 2pz 0.0247 -0.0520 0.0396 -0.3887 0.2465 -0.0118 0.1047 0.1390 -0.1324 0.0721 71 O1 3d0 -0.0012 -0.0010 -0.0011 -0.0048 -0.0185 -0.0056 0.0226 -0.0473 0.0122 -0.0244 72 O1 3d1+ 0.0010 -0.0026 0.0059 0.0084 0.0003 0.0010 0.0047 0.0062 -0.0069 0.0042 73 O1 3d2+ -0.0003 0.0016 0.0052 0.0120 0.0198 -0.0033 -0.0417 0.0563 -0.0061 -0.0173 74 O23 1s 0.0155 -0.0335 -0.0602 0.2105 0.2419 -0.1403 0.1948 0.3592 0.1767 -0.7407 75 O23 1s -0.0306 0.0538 0.0493 -0.0739 0.0027 0.0565 -0.1286 -0.2097 -0.0379 -0.1388 76 O23 2px -0.0749 -0.0522 0.0333 -0.2491 -0.5601 -0.8091 0.4023 0.2472 0.2941 -0.1200 77 O23 2px -0.0740 -0.0413 0.0184 0.0070 0.1226 0.5625 -0.1592 -0.1146 -0.1388 0.0225 78 O23 2px 0.0054 -0.0366 -0.0833 -0.0119 0.0034 0.3322 -0.0714 -0.0920 -0.0436 -0.0021 79 O23 2py 0.0300 0.0871 0.0934 -0.3227 -0.5877 0.8657 0.4034 0.3444 0.1543 -0.2476 80 O23 2py 0.0248 0.0938 0.0602 -0.0300 -0.0144 -0.3881 -0.0345 -0.1132 0.0177 0.1074 81 O23 2py -0.0062 0.0401 0.0241 -0.0977 -0.0988 -0.1537 0.0233 -0.0808 -0.0068 0.0532 82 O23 2pz -0.0417 0.0872 -0.1341 0.7974 -0.4553 -0.0048 0.2568 0.0874 -0.6123 0.1003 83 O23 2pz -0.0417 0.0792 -0.0666 -0.2467 0.2233 -0.0112 -0.1554 -0.0370 0.3487 -0.0651 84 O23 2pz -0.0170 0.0243 -0.0964 -0.7499 0.5016 -0.0029 -0.1048 0.1603 0.1200 0.0894 85 O23 3d2- 0.0014 -0.0012 -0.0044 0.0205 0.0320 0.0065 0.0373 0.0960 0.0404 -0.0304 86 O23 3d1- -0.0003 -0.0026 0.0049 -0.0145 0.0008 0.0122 0.0023 -0.0049 -0.0044 -0.0085 87 O23 3d0 0.0012 0.0017 0.0018 -0.0054 -0.0270 0.0064 -0.0170 -0.0783 -0.0392 -0.0392 88 O23 3d1+ 0.0025 -0.0010 0.0024 -0.0107 -0.0032 -0.0109 0.0091 -0.0047 -0.0179 -0.0085 89 O23 3d2+ 0.0020 0.0027 0.0035 -0.0123 -0.0112 0.0187 -0.0069 -0.0501 -0.0153 0.0275 90 N12 1s -0.0033 0.0076 -0.0016 0.0158 -0.0330 -0.0061 -0.0024 -0.0082 0.0090 0.0297 91 N12 2px 0.0034 -0.0272 0.0035 -0.0361 0.0741 0.0082 0.0178 0.0139 -0.0362 -0.0739 92 N12 2px 0.0338 -0.0607 0.0150 -0.0577 0.0711 0.0035 0.0076 0.0376 -0.0086 0.0017 93 N12 2py 0.0252 -0.0387 0.0047 -0.0632 0.1305 0.0220 0.0117 0.0206 -0.0310 -0.1237 94 N12 2py 0.0266 -0.0687 -0.0094 -0.0750 0.1140 0.0177 0.0432 0.0552 -0.0390 -0.0143 95 N12 2pz 0.0126 -0.0339 0.0038 -0.0371 0.1007 0.0089 0.0083 0.0593 -0.0150 -0.0508 96 N12 2pz 0.0276 -0.0575 0.0125 -0.0711 0.1267 0.0117 0.0434 0.0009 -0.0525 -0.0718 97 N3 1s 0.0042 -0.0101 0.0009 0.0090 -0.0134 0.0148 0.0024 -0.0001 -0.0151 0.0188 98 N3 2px 0.0143 -0.0229 0.0021 0.0231 -0.0293 0.0355 0.0037 0.0162 -0.0314 0.0605 99 N3 2px 0.0257 -0.0542 0.0024 0.0432 -0.0430 0.0250 0.0287 -0.0205 -0.0358 -0.0058 100 N3 2pz -0.0293 0.0638 -0.0041 -0.0406 0.0684 -0.0680 -0.0198 0.0078 0.0763 -0.0798 101 N3 2pz -0.0524 0.1073 -0.0124 -0.0488 0.0686 -0.0703 -0.0547 -0.0242 0.0857 -0.0430 102 N45 1s 0.0008 0.0000 0.0228 -0.0511 0.0059 -0.0163 0.0053 0.0161 -0.0151 0.0526 103 N45 2px -0.0021 -0.0003 -0.0616 0.1127 -0.0106 0.0279 -0.0171 -0.0405 0.0590 -0.1081 104 N45 2px -0.0060 0.0152 -0.1052 0.1014 -0.0080 0.0391 -0.0023 -0.0048 -0.0289 -0.0343 105 N45 2py -0.0022 0.0033 -0.1063 0.1976 -0.0125 0.0593 -0.0149 -0.0501 0.0495 -0.1832 106 N45 2py 0.0000 -0.0009 -0.0971 0.1341 -0.0152 0.0006 -0.0171 -0.0265 0.0921 -0.0466 107 N45 2pz 0.0013 0.0016 0.0888 -0.1441 0.0041 -0.0352 0.0130 0.0286 -0.0472 0.1432 108 N45 2pz 0.0062 -0.0052 0.1204 -0.2757 0.0580 -0.1334 0.0226 0.1070 -0.0396 0.1193 109 N6 1s -0.0010 0.0017 -0.0233 -0.0247 0.0059 0.0167 -0.0077 0.0000 0.0189 0.0255 110 N6 2px -0.0035 0.0089 -0.1235 -0.1104 0.0213 0.0728 -0.0316 -0.0020 0.0813 0.1034 111 N6 2px -0.0033 0.0094 -0.1579 -0.0933 0.0172 0.0531 -0.0198 -0.0148 0.0576 0.0308 112 N6 2pz -0.0015 0.0061 -0.0880 -0.0691 0.0069 0.0386 -0.0183 -0.0104 0.0536 0.0684 113 N6 2pz -0.0039 0.0135 -0.1092 -0.1123 0.0357 0.0527 -0.0238 0.0155 0.0656 0.0506 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0581 -0.0721 -0.0498 0.0370 -0.0239 0.0307 -0.1441 -0.0016 0.0299 0.0047 2 FE1 1s -0.1582 -0.2296 -0.1536 0.1251 -0.0828 0.1118 -0.4955 -0.0163 0.1224 0.0202 3 FE1 1s -0.0682 0.0356 0.0051 -0.0417 0.0338 -0.0625 0.1507 0.0481 -0.1104 -0.0217 4 FE1 1s 0.6146 0.7240 0.5204 -0.2128 0.1772 -0.1748 1.4579 -0.1975 -0.0073 0.0117 5 FE1 1s -0.9465 -0.0959 -0.3695 0.5041 -0.4271 0.8365 1.8189 -0.9279 1.1636 0.1644 6 FE1 1s -0.0394 0.0623 0.0093 0.0425 -0.0295 0.0497 0.1959 -0.0830 0.0976 0.0115 7 FE1 2px -0.0111 -0.0151 0.0308 -0.0173 0.0140 0.0310 -0.0052 -0.0360 -0.0314 0.0233 8 FE1 2px -0.0972 -0.1338 0.2743 -0.1600 0.1304 0.2940 -0.0489 -0.3409 -0.3079 0.2274 9 FE1 2px 0.0547 0.0827 -0.1636 0.1178 -0.0956 -0.2348 0.0435 0.3087 0.2997 -0.2288 10 FE1 2px 0.1293 0.1435 -0.2932 0.3146 -0.3066 -0.4968 0.0521 0.5087 0.3706 -0.0992 11 FE1 2px -0.0127 0.0269 -0.0506 -0.0645 -0.1394 0.0747 0.0256 0.1863 0.0466 -0.0958 12 FE1 2pz -0.0229 -0.0375 -0.0261 0.0205 -0.0123 0.0172 0.0354 -0.0232 0.0330 0.0051 13 FE1 2pz -0.1985 -0.3318 -0.2314 0.1893 -0.1151 0.1638 0.3350 -0.2245 0.3302 0.0514 14 FE1 2pz 0.1561 0.2317 0.1681 -0.1429 0.0860 -0.1253 -0.3001 0.1805 -0.2828 -0.0431 15 FE1 2pz 0.0499 0.2143 0.1386 -0.2860 0.1880 -0.3467 -1.1394 0.5828 -0.6388 -0.1327 16 FE1 2pz 0.2031 -0.1448 0.0047 -0.1627 0.1026 -0.2054 -0.5224 0.2733 -0.3387 -0.0488 17 FE1 3d0 -0.1470 -0.1331 -0.0911 -0.0900 0.0212 -0.0595 -0.0344 0.1178 -0.1668 -0.0447 18 FE1 3d0 0.3392 0.2687 0.1943 0.2029 -0.0758 0.1741 0.1154 -0.3413 0.5025 0.1256 19 FE1 3d0 0.0827 -0.0328 0.0044 0.1481 0.0045 -0.0748 0.2284 -0.1293 0.1426 0.0620 20 FE1 3d1+ 0.0209 0.0732 -0.0723 -0.2823 -0.3829 0.2406 0.0068 -0.0597 -0.1137 -0.0975 21 FE1 3d1+ -0.0258 -0.1132 0.1017 0.5112 0.7038 -0.5631 -0.0325 0.0159 0.2233 0.2616 22 FE1 3d1+ -0.0035 0.0172 0.0605 -0.1525 0.1170 0.2897 0.0156 -0.0628 -0.0941 -0.0219 23 FE1 3d2+ -0.0304 -0.0846 0.1582 0.0537 -0.2492 -0.3738 -0.0171 -0.1981 -0.0513 -0.0849 24 FE1 3d2+ 0.0364 0.1174 -0.2098 -0.1202 0.3573 0.7539 0.0438 0.4316 0.0869 0.1282 25 FE1 3d2+ 0.0373 0.0411 -0.0540 0.0243 0.0879 0.0640 0.0269 0.0988 0.0061 0.0215 26 FE1 4f0 0.0267 0.0261 0.0213 -0.0031 -0.0020 0.0064 -0.0130 -0.0220 0.0488 0.0107 27 FE1 4f1+ -0.0070 -0.0032 -0.0031 -0.0142 0.0018 -0.0077 -0.0010 -0.0051 0.0228 0.0349 28 FE1 4f2+ 0.0008 -0.0015 0.0060 0.0047 0.0029 0.0048 0.0017 0.0083 -0.0038 0.0023 29 FE1 4f3+ 0.0017 0.0037 0.0020 0.0028 -0.0016 0.0030 -0.0062 -0.0047 0.0120 0.0018 30 FE2 1s 0.0482 -0.0748 -0.0169 -0.0414 0.0206 -0.0176 0.1377 0.0001 -0.0003 0.0024 31 FE2 1s 0.1345 -0.2532 -0.0628 -0.1453 0.0735 -0.0660 0.4840 0.0100 -0.0105 0.0046 32 FE2 1s 0.0541 0.0862 0.0419 0.0599 -0.0347 0.0419 -0.1742 -0.0424 0.0438 0.0117 33 FE2 1s -0.6819 0.6881 0.1294 0.2432 -0.1143 0.0798 -1.3328 0.1913 -0.1914 -0.0982 34 FE2 1s 1.0154 -0.5238 0.0953 -0.5483 0.4116 -0.7946 -1.8267 0.9381 -1.0820 -0.1177 35 FE2 1s 0.0302 0.0149 0.0264 -0.0407 0.0324 -0.0495 -0.1925 0.0831 -0.1055 -0.0160 36 FE2 2px -0.0046 -0.0138 0.0326 0.0042 -0.0279 0.0068 0.0063 0.0458 0.0156 0.0222 37 FE2 2px -0.0383 -0.1219 0.2862 0.0389 -0.2556 0.0634 0.0583 0.4320 0.1479 0.2198 38 FE2 2px 0.0252 0.0782 -0.1856 -0.0246 0.2014 -0.0562 -0.0521 -0.3997 -0.1539 -0.2060 39 FE2 2px 0.0483 0.1703 -0.4082 -0.1523 0.4673 0.0734 -0.0679 -0.5761 -0.1812 -0.2243 40 FE2 2px -0.0155 0.0377 -0.0773 -0.0509 0.0623 -0.0559 -0.0306 -0.1929 -0.0762 0.0742 41 FE2 2pz -0.0298 0.0384 0.0101 0.0176 -0.0068 0.0109 0.0330 -0.0196 0.0214 0.0035 42 FE2 2pz -0.2544 0.3358 0.0884 0.1608 -0.0626 0.1034 0.3082 -0.1904 0.2116 0.0344 43 FE2 2pz 0.1835 -0.2187 -0.0516 -0.1167 0.0446 -0.0741 -0.2730 0.1514 -0.1740 -0.0278 44 FE2 2pz 0.1767 -0.4997 -0.1776 -0.3349 0.1401 -0.2920 -1.1356 0.5831 -0.6077 -0.1232 45 FE2 2pz 0.2131 0.0021 0.0887 -0.1486 0.1195 -0.2018 -0.5318 0.2694 -0.3176 -0.0444 46 FE2 3d0 0.3706 -0.0294 0.0651 -0.0069 -0.0453 0.0748 -0.0166 -0.1484 0.2737 0.0551 47 FE2 3d0 -0.7318 0.0270 -0.1348 -0.0818 0.1358 -0.2181 -0.0093 0.3994 -0.6819 -0.1324 48 FE2 3d0 -0.0673 -0.0632 -0.0918 0.0245 -0.0930 0.0499 -0.4187 0.0806 -0.0303 -0.0390 49 FE2 3d1+ 0.1248 -0.0274 0.0492 0.2122 -0.0055 0.1284 0.0237 -0.0761 -0.1001 -0.3313 50 FE2 3d1+ -0.2420 0.0237 -0.0400 -0.3665 0.0548 -0.2187 -0.0398 0.1343 0.1476 0.5742 51 FE2 3d1+ 0.0065 0.0367 -0.0456 -0.1590 0.1244 0.1299 0.0062 -0.1143 0.0021 0.0066 52 FE2 3d2+ -0.1500 -0.0458 0.0938 -0.2393 0.1656 -0.0406 -0.0342 -0.0080 0.2011 -0.2282 53 FE2 3d2+ 0.2792 0.0545 -0.1055 0.4558 -0.2922 0.1327 0.0679 -0.0299 -0.4225 0.4404 54 FE2 3d2+ 0.0087 0.0403 -0.1274 0.0974 0.0257 -0.1031 -0.0233 0.0019 -0.0348 0.0136 55 FE2 4f0 0.0051 0.0019 0.0035 0.0108 -0.0074 0.0116 0.0210 -0.0208 0.0399 0.0115 56 FE2 4f1+ 0.0037 0.0019 -0.0096 -0.0122 -0.0074 -0.0049 -0.0074 -0.0348 -0.0094 0.0085 57 FE2 4f2+ 0.0040 0.0018 -0.0144 -0.0051 0.0091 -0.0135 -0.0134 -0.0200 -0.0127 0.0099 58 FE2 4f3+ 0.0051 -0.0013 -0.0040 -0.0056 0.0092 -0.0050 -0.0061 -0.0018 -0.0133 -0.0093 59 H1 1s 0.0175 -0.0155 -0.1185 -0.0498 -0.0326 -0.0639 -0.0319 -0.0649 0.0150 0.0367 60 H1 1s 0.0305 -0.0027 -0.0828 -0.0417 -0.0088 -0.0172 -0.0232 -0.0573 0.0164 -0.0237 61 H23 1s 0.0093 -0.1444 0.0226 0.1005 0.0098 0.0755 -0.0189 0.0801 -0.0797 -0.0697 62 H23 1s 0.0334 -0.1113 0.0347 0.0316 0.0063 0.0230 -0.0024 0.0451 0.0324 0.0339 63 O1 1s 0.2224 0.1264 -0.6204 -0.1145 -0.0406 -0.0729 -0.0009 0.0137 0.0555 0.3358 64 O1 1s 0.0825 0.0277 -0.1577 -0.0199 0.0212 -0.0932 -0.0218 -0.0370 0.0470 0.2818 65 O1 2px 0.0109 0.0470 -0.1972 -0.1264 -0.0923 0.0171 0.0008 -0.0082 0.0055 0.1276 66 O1 2px -0.0442 0.0102 0.1843 0.0637 0.0113 0.1399 0.0450 0.1298 -0.0627 -0.1052 67 O1 2px -0.0151 -0.0312 0.2178 0.0939 0.0071 0.0533 0.0017 0.0331 -0.0072 -0.0188 68 O1 2pz -0.0424 -0.0807 0.0477 -0.0935 0.0129 -0.1934 0.1775 0.2999 -0.0115 0.0546 69 O1 2pz 0.0241 0.0704 -0.0483 0.1747 0.0649 0.1164 -0.3900 -0.5316 -0.0323 0.0766 70 O1 2pz 0.1622 0.0149 -0.0353 0.0674 0.2439 -0.1727 -0.4824 -0.4988 -0.2937 0.1260 71 O1 3d0 0.0482 0.0574 -0.0301 0.0789 0.0663 0.0526 0.0158 0.0756 -0.0332 -0.0199 72 O1 3d1+ 0.0208 0.0037 -0.0092 0.0183 0.0955 -0.0579 -0.3299 -0.2442 -0.1833 0.2292 73 O1 3d2+ -0.0052 -0.0007 -0.0722 -0.0560 -0.0510 -0.0169 -0.0228 -0.0449 -0.0098 0.0688 74 O23 1s 0.1060 -0.5309 0.4794 -0.0391 0.0338 0.0562 0.0189 -0.0543 0.1703 -0.2820 75 O23 1s 0.0758 -0.1255 0.1377 -0.0921 -0.0222 0.0524 -0.0114 -0.0080 0.1900 -0.2266 76 O23 2px -0.0424 0.2188 -0.3451 -0.2348 -0.0586 -0.2005 -0.0360 -0.0840 0.1073 -0.0465 77 O23 2px 0.0972 -0.2637 0.3901 0.3419 0.0865 0.4602 0.0439 0.2136 -0.2194 0.1478 78 O23 2px 0.0462 -0.2313 0.3255 0.2494 0.1452 0.2014 0.0587 0.1511 -0.0925 0.1611 79 O23 2py 0.0443 0.0878 0.0460 -0.0213 -0.0739 0.1347 -0.0130 0.0364 -0.0393 0.1795 80 O23 2py -0.0402 -0.1000 -0.1302 -0.1195 -0.0476 -0.0895 -0.0139 0.0236 0.0484 -0.2301 81 O23 2py -0.0204 -0.1191 -0.0109 -0.1209 -0.0332 -0.0171 0.0249 -0.0159 0.0391 -0.1071 82 O23 2pz 0.1143 -0.0770 -0.0706 -0.2519 0.1661 -0.0553 0.3042 -0.0440 -0.4174 -0.1259 83 O23 2pz -0.1099 0.0959 0.0595 0.3057 -0.3122 0.2137 -0.6540 0.2175 0.6759 0.0346 84 O23 2pz 0.2930 0.0336 0.1991 0.0966 -0.1724 -0.0496 -0.7180 0.6383 0.1825 -0.0812 85 O23 3d2- -0.0272 -0.0447 -0.0343 -0.0018 -0.0264 -0.0936 -0.0281 -0.0047 0.0165 -0.2042 86 O23 3d1- -0.0586 -0.0066 -0.0219 -0.0915 0.2614 -0.0235 0.4732 -0.3003 -0.0556 0.2165 87 O23 3d0 0.0091 0.0470 0.1040 -0.1552 -0.0600 -0.0638 -0.0301 -0.0997 0.1476 0.0397 88 O23 3d1+ 0.0176 -0.0009 -0.0099 0.1068 -0.1953 -0.1433 0.3161 -0.1496 -0.3074 0.0970 89 O23 3d2+ -0.0217 0.0783 -0.0871 -0.2444 -0.1082 -0.2039 -0.0271 -0.1386 0.2266 -0.1126 90 N12 1s -0.0675 -0.1002 -0.0421 0.0241 -0.0139 0.0420 -0.0210 -0.0619 0.0391 0.0338 91 N12 2px 0.1324 0.1794 0.0593 -0.0149 0.0755 -0.1057 0.0479 0.1279 -0.0554 -0.0422 92 N12 2px 0.0217 -0.0334 0.1229 0.0981 0.0320 -0.2318 -0.0627 -0.0634 0.0606 0.0772 93 N12 2py 0.2192 0.2948 0.1445 -0.0595 0.0324 -0.2044 0.0796 0.1742 -0.1254 -0.1063 94 N12 2py 0.0971 0.0471 0.0293 0.1282 0.1481 -0.2557 -0.0827 -0.0865 0.0439 0.1096 95 N12 2pz 0.2099 0.2800 0.1312 -0.0369 0.0639 -0.1479 0.0709 0.1457 -0.0620 -0.0675 96 N12 2pz 0.0793 0.0525 0.0670 0.1028 0.0451 -0.2298 -0.1230 -0.0741 0.0957 0.0943 97 N3 1s -0.0128 -0.0269 -0.0422 0.0433 -0.0268 0.0070 0.0036 0.0218 0.0072 -0.0316 98 N3 2px -0.0100 -0.0294 -0.0671 0.0846 -0.0693 0.0097 0.0021 0.0360 0.0111 -0.0650 99 N3 2px -0.0270 -0.0422 0.0045 0.0958 0.0622 -0.1549 -0.0062 -0.1012 0.1093 0.0971 100 N3 2pz 0.0611 0.1125 0.1660 -0.2256 0.0840 0.0670 0.0045 -0.0826 -0.0550 0.1088 101 N3 2pz 0.0311 0.0762 -0.0032 -0.1426 -0.0861 0.3608 -0.0150 0.1405 -0.1393 -0.1850 102 N45 1s 0.0632 -0.1083 -0.0071 -0.0457 -0.0138 -0.0266 0.0050 0.0542 -0.0180 0.0501 103 N45 2px -0.0939 0.1955 -0.0055 0.1085 0.0174 0.0629 -0.0136 -0.1029 0.0196 -0.1244 104 N45 2px -0.0568 0.0011 0.0897 -0.0361 -0.0083 0.0911 0.0086 -0.0445 0.0478 -0.0017 105 N45 2py -0.2054 0.3252 0.0214 0.1215 0.0633 0.0838 -0.0332 -0.1782 0.0831 -0.1960 106 N45 2py -0.0835 0.0900 -0.0554 0.0927 -0.0251 0.0093 0.0002 0.0015 0.0606 -0.0457 107 N45 2pz 0.2033 -0.2852 -0.0053 -0.1297 -0.0362 -0.0682 0.0282 0.1332 -0.0133 0.1697 108 N45 2pz 0.0451 -0.0571 -0.0382 0.0695 -0.0860 -0.0270 -0.1742 0.0268 0.0002 0.0363 109 N6 1s 0.0384 -0.0419 -0.0343 -0.0141 0.0405 -0.0033 -0.0033 -0.0180 -0.0241 -0.0597 110 N6 2px 0.1330 -0.1423 -0.1225 -0.0557 0.1630 -0.0074 -0.0061 -0.0741 -0.0769 -0.2629 111 N6 2px 0.0760 -0.0465 0.0010 -0.0141 0.0305 -0.0184 -0.0054 0.0310 0.0359 -0.0170 112 N6 2pz 0.1284 -0.1091 -0.0873 -0.0325 0.1039 -0.0022 0.0003 -0.0667 -0.0497 -0.1829 113 N6 2pz 0.0435 -0.0276 -0.0180 -0.0237 0.0117 0.0489 -0.0732 -0.0185 0.0444 -0.0296 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0039 0.0038 0.0033 0.0032 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0018 0.0053 -0.1256 0.0691 0.0051 0.0057 -0.0014 0.0146 -0.0130 0.0758 2 FE1 1s -0.0104 0.0173 -0.4804 0.2423 0.0197 0.0303 -0.0049 0.0600 -0.0531 0.2983 3 FE1 1s 0.0193 0.0010 0.2877 -0.0493 -0.0110 -0.0609 0.0008 -0.0492 0.0437 -0.1791 4 FE1 1s -0.0543 -0.1492 1.2532 -1.0863 -0.0460 0.7410 0.1464 0.3581 -0.2008 -0.4268 5 FE1 1s -0.2840 -0.1851 -0.6160 1.2482 0.0315 -1.4435 -0.3705 0.7852 -0.0377 1.0596 6 FE1 1s -0.0296 -0.0286 0.0052 -0.0400 -0.0023 -0.0307 -0.0158 0.0219 0.0160 0.0913 7 FE1 2px -0.0328 0.0107 0.0019 0.0018 0.0064 -0.0003 0.0088 0.0058 0.0282 -0.0091 8 FE1 2px -0.3286 0.1052 0.0188 0.0176 0.0586 -0.0023 0.0955 0.0646 0.3072 -0.1016 9 FE1 2px 0.3597 -0.1241 -0.0205 -0.0249 -0.0798 0.0043 -0.1099 -0.0774 -0.3760 0.1255 10 FE1 2px 0.1307 0.6038 0.0888 -0.0164 -0.1885 0.0668 0.1250 0.1316 0.3774 -0.0421 11 FE1 2px -0.1226 -0.1716 -0.0320 0.0341 0.0531 -0.0538 0.0391 -0.0459 0.0033 -0.0624 12 FE1 2pz -0.0049 -0.0078 0.0120 0.0451 -0.0003 0.0142 -0.0003 -0.0004 -0.0034 -0.0271 13 FE1 2pz -0.0505 -0.0786 0.1088 0.4759 -0.0031 0.1471 -0.0031 -0.0018 -0.0357 -0.2814 14 FE1 2pz 0.0435 0.0821 -0.1526 -0.5585 0.0033 -0.1916 0.0014 0.0020 0.0508 0.3675 15 FE1 2pz 0.0620 -0.0305 0.1706 -0.4858 -0.0178 0.4143 0.0139 0.0176 -0.0743 -0.5086 16 FE1 2pz 0.0855 0.0660 0.1313 0.0822 0.0005 0.3011 0.0593 -0.2548 0.0133 -0.2729 17 FE1 3d0 0.0174 -0.0096 0.0597 -0.0090 0.0035 -0.0723 -0.0065 -0.0444 0.0154 0.0014 18 FE1 3d0 -0.0593 0.0189 -0.1258 0.0182 -0.0145 0.1784 0.0143 0.1077 -0.0261 0.0236 19 FE1 3d0 0.1326 0.1900 -0.0384 0.1600 -0.0004 -0.2291 0.0647 -0.2518 0.1523 0.2433 20 FE1 3d1+ -0.0072 0.0757 0.0033 0.0008 -0.0315 0.0102 -0.0099 -0.0114 -0.0850 0.0551 21 FE1 3d1+ 0.1008 -0.0874 0.0207 -0.0354 0.1439 -0.0079 0.0077 0.0212 0.1824 -0.1334 22 FE1 3d1+ 0.0453 -0.2787 -0.0062 -0.0686 -0.0553 -0.0249 0.0005 -0.1063 -0.3811 0.0391 23 FE1 3d2+ -0.0517 0.0144 -0.0094 -0.0013 -0.0121 0.0062 -0.0586 -0.0289 -0.1548 0.0869 24 FE1 3d2+ 0.0592 -0.0763 0.0027 0.0251 -0.0102 -0.0229 0.1448 0.0681 0.3720 -0.2039 25 FE1 3d2+ -0.1133 -0.0910 0.0187 -0.1092 -0.0466 -0.0049 -0.0776 -0.0699 -0.3065 0.0754 26 FE1 4f0 -0.0224 -0.0110 -0.0039 -0.0925 -0.0088 -0.0149 0.0057 -0.0173 0.0895 0.6863 27 FE1 4f1+ 0.0528 -0.0285 0.0021 0.0162 0.0557 -0.0091 -0.0107 0.0010 0.0416 -0.0921 28 FE1 4f2+ -0.0294 0.0098 -0.0001 0.0048 -0.0356 -0.0047 0.0205 0.0085 0.0521 -0.0378 29 FE1 4f3+ -0.0059 -0.0082 0.0158 -0.0003 -0.0007 0.0338 0.0045 0.0188 -0.0031 0.0683 30 FE2 1s 0.0002 0.0140 -0.0966 -0.0156 0.0003 0.0885 -0.0056 -0.0894 0.0259 -0.0196 31 FE2 1s 0.0027 0.0555 -0.3784 -0.0622 0.0024 0.3416 -0.0214 -0.3430 0.0970 -0.0941 32 FE2 1s -0.0094 -0.0400 0.2540 0.0383 -0.0058 -0.2011 0.0113 0.1680 -0.0336 0.1347 33 FE2 1s -0.0283 -0.1750 0.9799 0.2240 0.0126 -0.2754 0.1174 1.4439 -0.6211 -0.4846 34 FE2 1s 0.3167 0.3191 -0.4288 -0.9039 -0.0104 1.3060 0.2477 -1.5294 0.3490 -0.8539 35 FE2 1s 0.0266 0.0241 0.0053 -0.0165 0.0029 0.0062 0.0256 0.0156 -0.0289 -0.0892 36 FE2 2px -0.0171 0.0211 0.0050 -0.0019 -0.0058 -0.0034 -0.0314 -0.0020 -0.0053 -0.0090 37 FE2 2px -0.1707 0.2083 0.0500 -0.0188 -0.0737 -0.0344 -0.3328 -0.0228 -0.0597 -0.0973 38 FE2 2px 0.1980 -0.2344 -0.0564 0.0225 0.0718 0.0413 0.3981 0.0286 0.0713 0.1249 39 FE2 2px -0.2960 0.0038 -0.0124 0.0146 -0.0004 -0.1079 0.4087 -0.2379 -0.4061 -0.1270 40 FE2 2px -0.0306 0.0348 0.0008 0.0171 -0.1196 0.0182 -0.3512 0.0795 0.1425 -0.0392 41 FE2 2pz -0.0021 0.0012 -0.0126 -0.0154 0.0005 -0.0342 0.0040 0.0357 -0.0087 -0.0071 42 FE2 2pz -0.0208 0.0094 -0.1161 -0.1564 0.0057 -0.3669 0.0424 0.3905 -0.0933 -0.0769 43 FE2 2pz 0.0145 -0.0172 0.1570 0.1918 -0.0083 0.4327 -0.0492 -0.4645 0.1154 0.1130 44 FE2 2pz 0.0564 -0.0060 -0.0945 -0.1335 0.0028 0.3030 -0.0355 -0.2878 0.0319 -0.5704 45 FE2 2pz 0.0816 0.0796 -0.1076 -0.3368 0.0000 0.1280 0.0817 -0.0384 -0.0349 -0.2549 46 FE2 3d0 -0.0563 -0.0401 0.0755 -0.0271 -0.0130 -0.0932 -0.0087 -0.0560 0.0747 0.0331 47 FE2 3d0 0.1316 0.0882 -0.1619 0.0779 0.0311 0.2375 0.0321 0.1665 -0.1939 -0.1146 48 FE2 3d0 -0.0682 -0.0918 -0.0101 -0.0813 -0.0280 -0.1270 -0.1931 -0.2337 0.1436 -0.1695 49 FE2 3d1+ 0.0954 0.0636 -0.0097 0.0022 0.0736 -0.0009 0.0476 -0.0477 -0.0554 -0.0618 50 FE2 3d1+ -0.2377 -0.1118 0.0006 0.0093 -0.2639 0.0238 -0.1984 0.1433 0.1464 0.1508 51 FE2 3d1+ -0.2717 -0.0143 0.0387 -0.0448 0.0871 -0.1246 -0.0146 -0.1708 -0.3119 -0.1698 52 FE2 3d2+ -0.0494 -0.0139 0.0063 -0.0038 0.0390 0.0199 0.0888 0.0419 0.0782 0.1031 53 FE2 3d2+ 0.0887 0.0427 -0.0091 0.0095 -0.1475 -0.0563 -0.2747 -0.0964 -0.1759 -0.2591 54 FE2 3d2+ -0.0401 0.0419 -0.0419 0.0402 -0.0552 0.1037 0.0614 0.1145 0.2274 0.1805 55 FE2 4f0 -0.0002 0.0008 0.0031 -0.0116 0.0097 -0.0282 -0.0162 0.0064 0.0191 0.0308 56 FE2 4f1+ 0.0500 -0.0281 -0.0023 -0.0058 0.0395 -0.0135 -0.0002 -0.0115 0.0141 -0.0094 57 FE2 4f2+ 0.0263 -0.0323 -0.0022 0.0052 0.0287 0.0261 0.0359 -0.0114 0.0304 0.0551 58 FE2 4f3+ -0.0052 -0.0042 0.0212 0.0260 -0.0083 0.0589 0.0224 0.0031 -0.0169 -0.0005 59 H1 1s 0.1914 -0.1247 0.1241 -0.0392 0.0255 -0.1321 -0.0120 -0.0546 0.0620 -0.0219 60 H1 1s 0.1069 -0.0825 -0.1146 -0.0444 0.0472 0.0068 -0.0209 -0.0268 0.0293 0.0028 61 H23 1s -0.1906 0.0763 0.2498 -0.0462 -0.0294 -0.2293 -0.0020 -0.0796 0.0521 0.1011 62 H23 1s -0.1122 0.1110 -0.2218 -0.0563 -0.0500 0.0117 0.0078 -0.0186 0.0006 0.1477 63 O1 1s -0.2169 0.2969 -0.2309 -0.0934 0.4021 0.2307 -0.0337 0.1636 -0.1076 0.2246 64 O1 1s -0.0661 0.1723 -0.1743 -0.0347 0.5124 0.3350 -0.0528 0.1700 -0.1414 0.3609 65 O1 2px 0.1316 -0.0562 0.0154 -0.0288 0.1085 -0.0304 -0.0302 -0.0198 0.0340 0.0399 66 O1 2px -0.4000 0.2054 -0.0862 0.0678 -0.3195 0.0930 0.0240 0.1084 -0.0946 -0.1130 67 O1 2px 0.0227 0.0942 0.2926 0.1307 0.0300 0.0984 0.1566 0.0202 -0.1102 0.0223 68 O1 2pz 0.0203 -0.0335 0.0100 -0.0097 0.0094 0.0205 0.0147 -0.0020 0.0374 -0.0450 69 O1 2pz -0.0730 0.0038 -0.0298 0.0419 -0.0350 -0.0744 -0.0900 0.0096 -0.1599 0.0689 70 O1 2pz 0.0516 0.1022 -0.0459 -0.0430 -0.0255 0.2613 0.1162 -0.1689 0.2237 -0.0091 71 O1 3d0 -0.1596 0.0496 0.1203 0.1982 -0.5738 0.4141 0.2263 0.1619 -0.2063 0.2036 72 O1 3d1+ -0.1334 -0.1349 -0.0549 0.0738 -0.0413 -0.0154 0.0080 0.0187 -0.0729 -0.1032 73 O1 3d2+ 0.4098 -0.3113 0.3451 0.0659 -0.3155 -0.0840 0.0641 -0.0881 0.0816 0.0501 74 O23 1s 0.1401 -0.2630 -0.6351 -0.0975 -0.3882 0.3357 0.1027 0.2714 -0.0909 0.0812 75 O23 1s -0.0075 -0.1486 -0.4840 0.0391 -0.5103 0.4667 0.1400 0.2469 -0.0536 0.1284 76 O23 2px -0.0228 -0.0155 0.0013 -0.0105 0.1598 0.0421 -0.0202 0.0395 -0.0386 0.0133 77 O23 2px 0.0121 -0.0104 0.0496 0.0199 -0.3446 -0.1087 0.0138 -0.1083 0.1077 0.0432 78 O23 2px 0.1510 0.0762 -0.2831 -0.1571 0.1374 0.0064 0.1698 0.0128 -0.1626 0.3701 79 O23 2py 0.1614 -0.0560 0.0022 0.0159 0.0350 0.0509 -0.0211 0.0285 -0.0018 -0.1503 80 O23 2py -0.4792 0.1988 0.1058 0.0115 -0.1827 -0.1699 0.0124 -0.1133 0.0627 0.4324 81 O23 2py -0.0785 0.1252 -0.4682 -0.1894 -0.0186 -0.1965 0.0711 -0.0670 0.0345 0.0153 82 O23 2pz 0.0463 0.0740 0.0144 -0.0176 -0.0058 0.0495 -0.0230 -0.0518 -0.0584 -0.1199 83 O23 2pz -0.0109 -0.0453 -0.0403 0.1037 0.0336 -0.1202 0.1164 0.1781 0.1691 0.2213 84 O23 2pz 0.1402 0.1111 0.0363 -0.3681 0.0283 0.4183 0.2066 -0.5396 -0.0691 -0.1749 85 O23 3d2- -0.5444 0.2256 0.6818 0.1431 -0.0045 -0.2049 -0.0032 -0.2041 0.1943 -0.1455 86 O23 3d1- -0.1005 -0.0917 0.0587 -0.0965 -0.0940 -0.0855 -0.2417 -0.3114 -0.5091 0.1948 87 O23 3d0 0.0874 -0.1558 0.3289 0.3348 0.5502 0.7313 -0.1487 0.2827 -0.1053 -0.1687 88 O23 3d1+ -0.0621 -0.0926 -0.0553 0.0345 0.0687 0.1320 0.3983 0.3392 0.8767 0.1510 89 O23 3d2+ -0.1309 0.0265 -0.3530 -0.0837 -0.5841 -0.0940 0.1423 -0.0384 0.1756 -0.6163 90 N12 1s 0.0373 0.0863 0.0592 -0.1792 -0.0122 0.0703 0.0121 0.0211 -0.0034 -0.0139 91 N12 2px -0.0620 -0.1451 -0.0839 0.2547 0.0271 -0.1093 -0.0203 -0.0291 0.0343 -0.0139 92 N12 2px 0.1897 0.2959 0.2480 -0.5397 0.0116 0.2537 0.0637 0.0792 0.1361 -0.1583 93 N12 2py -0.1107 -0.2355 -0.1458 0.4343 0.0445 -0.1806 -0.0485 -0.0619 -0.0142 0.0220 94 N12 2py 0.2245 0.3835 0.4273 -0.9948 -0.1330 0.4227 0.1056 0.0518 -0.1229 -0.1592 95 N12 2pz -0.0919 -0.2084 -0.1281 0.3796 0.0387 -0.1364 -0.0323 -0.0371 0.0079 -0.0009 96 N12 2pz 0.1320 0.3164 0.2851 -0.9223 -0.0498 0.4977 0.0736 0.2022 0.0410 -0.2453 97 N3 1s -0.0690 -0.1301 -0.0037 -0.0684 0.0059 0.0174 -0.0015 0.0044 -0.0057 -0.0078 98 N3 2px -0.1451 -0.2399 -0.0088 -0.1125 0.0149 0.0385 -0.0084 0.0126 -0.0175 -0.0075 99 N3 2px 0.1973 0.3883 -0.0619 0.2583 -0.0438 -0.0832 0.0018 0.0027 -0.0200 0.0863 100 N3 2pz 0.2508 0.4598 0.0185 0.2201 -0.0370 -0.0571 0.0192 -0.0146 0.0155 0.0055 101 N3 2pz -0.4553 -0.8320 0.0220 -0.5661 0.0420 0.2006 -0.0461 0.0303 -0.1903 -0.1436 102 N45 1s -0.0134 -0.0075 0.0267 0.0044 0.0412 -0.0908 0.1379 0.1226 -0.1053 -0.0158 103 N45 2px 0.0240 0.0175 -0.0391 -0.0066 -0.0450 0.1154 -0.2037 -0.1706 0.1382 0.0002 104 N45 2px -0.0366 -0.0568 0.1418 0.0057 0.1926 -0.3404 0.3943 0.2832 -0.4043 -0.1031 105 N45 2py 0.0250 0.0182 -0.0649 -0.0127 -0.0736 0.2082 -0.3205 -0.2896 0.2654 0.0498 106 N45 2py -0.0174 -0.0246 0.1957 0.0528 0.1489 -0.4420 0.6960 0.6253 -0.4125 0.0383 107 N45 2pz -0.0386 -0.0224 0.0615 0.0056 0.0562 -0.1941 0.2561 0.2494 -0.1929 -0.0206 108 N45 2pz 0.0308 -0.0038 -0.1206 -0.0496 -0.2274 0.4395 -0.6732 -0.6876 0.6369 0.0154 109 N6 1s 0.0185 0.0066 0.0095 0.0047 -0.0362 -0.0239 -0.1150 0.1146 0.0153 0.0002 110 N6 2px 0.0534 0.0255 0.0262 0.0133 -0.0740 -0.0537 -0.3201 0.3197 0.0463 0.0072 111 N6 2px -0.0035 0.0158 -0.1160 -0.0293 0.2203 0.1899 0.7687 -0.6727 -0.0978 -0.0146 112 N6 2pz 0.0437 0.0183 0.0223 0.0087 -0.0522 -0.0569 -0.2237 0.2327 0.0288 -0.0008 113 N6 2pz -0.0712 -0.0284 -0.0367 -0.0511 0.1847 0.0890 0.4643 -0.6212 -0.1133 -0.0874 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0024 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s 0.0928 -0.0411 0.0367 -0.0868 0.0703 -0.2217 -0.0660 0.0235 0.4267 -0.1129 2 FE1 1s 0.3724 -0.1770 0.1657 -0.3658 0.2996 -0.9373 -0.2907 0.1041 1.8668 -0.5095 3 FE1 1s -0.2574 0.1676 -0.1902 0.3090 -0.2609 0.7778 0.2959 -0.1039 -1.7446 0.5368 4 FE1 1s -0.1331 -0.1736 0.3990 0.0486 0.0033 0.2637 -0.3889 0.0522 0.5170 -0.3429 5 FE1 1s 0.7418 -0.3251 0.8678 -0.2492 0.4903 -0.7269 -0.5598 -0.3197 -1.9661 -0.3487 6 FE1 1s 0.0625 -0.0426 0.0658 -0.0093 0.0183 -0.0271 -0.0693 -0.0240 -0.1286 -0.0209 7 FE1 2px 0.0073 -0.0526 -0.0277 0.0040 -0.0448 -0.0116 -0.0038 -0.0070 -0.0010 0.0042 8 FE1 2px 0.0779 -0.5967 -0.3165 0.0492 -0.5414 -0.1440 -0.0500 -0.0885 -0.0108 0.0490 9 FE1 2px -0.1031 0.7332 0.3875 -0.0537 0.7057 0.1850 0.0615 0.1159 0.0160 -0.0713 10 FE1 2px 0.0486 -0.1433 -0.0830 -0.0433 -0.6395 -0.1564 -0.0396 0.2143 -0.0385 0.1266 11 FE1 2px 0.0874 -0.0360 -0.0078 -0.0024 -0.0399 -0.0092 0.0179 0.0709 -0.0137 -0.0099 12 FE1 2pz -0.0227 0.0066 -0.0130 0.0060 -0.0140 0.0474 -0.0255 0.0072 0.0356 0.0063 13 FE1 2pz -0.2424 0.0807 -0.1551 0.0791 -0.1728 0.5811 -0.2989 0.0869 0.4324 0.0691 14 FE1 2pz 0.3019 -0.1034 0.2123 -0.0938 0.2241 -0.7530 0.4007 -0.1211 -0.6279 -0.1127 15 FE1 2pz -0.2689 0.2142 -0.5876 -0.0333 -0.2068 0.5363 -0.1852 0.2347 1.5932 0.3562 16 FE1 2pz -0.2138 0.1048 -0.1941 0.0449 -0.0935 0.0726 0.2678 0.0839 0.4315 0.0925 17 FE1 3d0 -0.0114 0.0001 -0.0080 0.0125 -0.0172 0.0457 -0.0045 0.0090 0.0513 0.0182 18 FE1 3d0 0.0219 -0.0118 0.0706 -0.0348 0.0658 -0.1327 -0.0385 -0.0334 -0.2056 -0.0678 19 FE1 3d0 0.0560 -0.1074 0.0635 0.0064 -0.0717 -0.0270 0.0568 -0.0470 -0.3887 -0.0995 20 FE1 3d1+ -0.0646 0.0552 0.0261 -0.0047 0.0386 0.0152 -0.0029 0.0140 0.0066 0.0115 21 FE1 3d1+ 0.1412 -0.2400 -0.1169 0.0159 -0.1200 -0.0331 0.0036 -0.0973 0.0042 -0.0348 22 FE1 3d1+ -0.0933 -0.0893 -0.0771 0.0577 0.1253 0.0609 -0.0610 -0.0544 0.1188 -0.0186 23 FE1 3d2+ -0.1102 -0.0915 -0.0453 0.0128 -0.0373 -0.0168 -0.0078 0.0020 0.0053 0.0054 24 FE1 3d2+ 0.2713 0.2911 0.1452 -0.0353 0.1095 0.0402 0.0242 0.0287 -0.0320 -0.0091 25 FE1 3d2+ -0.1439 -0.0841 -0.0231 -0.0064 -0.0155 0.0218 -0.0018 0.1028 0.0760 -0.0072 26 FE1 4f0 0.4414 0.0606 -0.1973 0.1607 -0.0798 0.4394 0.0330 0.0501 0.0879 -0.0372 27 FE1 4f1+ 0.0048 -0.5087 -0.2624 0.1081 0.7305 0.1592 0.0612 0.2096 -0.0391 0.0232 28 FE1 4f2+ 0.0607 0.2201 0.1171 -0.0401 0.0465 0.0360 0.0214 0.1985 -0.0190 0.2272 29 FE1 4f3+ 0.0677 -0.0199 -0.0031 -0.0544 0.0392 -0.1252 -0.0679 -0.0006 0.0907 0.9334 30 FE2 1s -0.0268 0.0469 -0.0749 0.0908 -0.0134 -0.0243 0.2819 -0.0633 0.0143 0.0469 31 FE2 1s -0.1174 0.1907 -0.3077 0.3713 -0.0594 -0.0976 1.2003 -0.2742 0.0612 0.2071 32 FE2 1s 0.1188 -0.1343 0.2277 -0.2653 0.0633 0.0500 -1.0227 0.2458 -0.0492 -0.2005 33 FE2 1s -0.0328 -0.1491 0.2334 -0.2262 -0.0787 0.3677 -0.2904 -0.0205 0.0472 0.2236 34 FE2 1s -0.7720 0.4078 -0.9939 0.2531 -0.4434 0.4441 0.9055 0.3213 1.8152 0.2654 35 FE2 1s -0.0546 0.0455 -0.0824 0.0136 -0.0270 0.0759 0.0162 0.0217 0.1620 0.0336 36 FE2 2px 0.0127 -0.0127 -0.0016 -0.0140 0.0114 0.0161 0.0061 -0.0701 0.0105 0.0039 37 FE2 2px 0.1417 -0.1375 -0.0044 -0.1355 0.1378 0.1812 0.0551 -0.8595 0.1227 0.0462 38 FE2 2px -0.1809 0.1763 0.0148 0.1513 -0.1795 -0.2209 -0.0554 1.1168 -0.1553 -0.0561 39 FE2 2px 0.2175 0.0113 -0.0295 0.0620 0.3204 0.1230 -0.0635 -0.8924 0.0985 -0.0002 40 FE2 2px 0.0413 0.0359 0.0094 0.0077 0.0557 0.0116 -0.0005 0.0182 -0.0050 -0.0038 41 FE2 2pz -0.0096 0.0148 -0.0247 0.0122 0.0009 -0.0227 0.0464 -0.0008 0.0241 -0.0017 42 FE2 2pz -0.1062 0.1553 -0.2548 0.1389 0.0026 -0.2547 0.5769 0.0062 0.3012 -0.0176 43 FE2 2pz 0.1361 -0.1881 0.3174 -0.1494 0.0028 0.3226 -0.7399 -0.0244 -0.4183 0.0246 44 FE2 2pz -0.4375 0.1651 -0.3502 -0.1459 -0.1316 0.0223 0.4340 0.2452 1.0334 0.1270 45 FE2 2pz -0.1632 0.1182 -0.3022 0.0480 -0.1285 0.2500 0.0717 0.0769 0.5418 0.1030 46 FE2 3d0 -0.0907 0.0050 0.0147 -0.0112 0.0182 -0.0334 -0.0415 -0.0070 -0.0282 -0.0075 47 FE2 3d0 0.1842 -0.0069 -0.0530 0.0287 -0.0683 0.1434 0.0997 0.0315 0.1444 0.0545 48 FE2 3d0 -0.2273 0.0843 -0.1162 -0.1262 0.0143 -0.0083 -0.0920 0.0884 0.2048 -0.0747 49 FE2 3d1+ 0.0976 -0.0295 -0.0072 -0.0229 0.0150 0.0360 0.0203 -0.0899 0.0154 0.0071 50 FE2 3d1+ -0.2277 0.1209 0.0269 0.0835 -0.0199 -0.1004 -0.0542 0.2838 -0.0509 -0.0217 51 FE2 3d1+ 0.2134 0.0300 -0.0417 0.1095 0.1034 0.0030 -0.0627 0.0504 0.0379 -0.0418 52 FE2 3d2+ -0.1599 -0.0143 0.0163 -0.0356 0.0346 0.0134 -0.0008 -0.1071 0.0142 0.0093 53 FE2 3d2+ 0.3950 0.0705 -0.0337 0.1058 -0.0759 -0.0461 -0.0110 0.3243 -0.0439 -0.0303 54 FE2 3d2+ -0.2543 -0.0540 -0.0029 -0.0060 0.0711 -0.0182 0.0205 -0.1569 -0.0178 -0.0002 55 FE2 4f0 0.0049 -0.3557 0.7280 0.2237 -0.0712 0.1264 0.2102 0.0085 0.0939 -0.0003 56 FE2 4f1+ 0.0236 -0.1831 0.1950 -0.4058 -0.1434 0.2457 0.3953 0.2423 0.1594 0.0705 57 FE2 4f2+ -0.0730 -0.0684 0.0933 -0.1973 -0.0247 0.0959 0.0401 -0.0264 -0.0653 -0.0171 58 FE2 4f3+ 0.0249 -0.0059 0.2019 0.7207 0.0281 -0.1181 -0.1362 -0.0494 0.1103 0.0518 59 H1 1s 0.0423 -0.0179 -0.0316 0.0169 -0.0286 -0.0239 0.0080 -0.0643 0.0191 0.0115 60 H1 1s 0.0779 -0.0607 -0.0766 -0.0352 0.0821 0.1281 -0.0120 0.0320 0.0779 0.0246 61 H23 1s -0.1065 0.0484 -0.0038 0.0168 0.0478 -0.0306 0.0352 0.0522 0.0274 0.0150 62 H23 1s 0.0465 0.1349 -0.1261 0.0852 -0.1022 0.0216 -0.1644 -0.0274 0.0213 0.0674 63 O1 1s -0.0347 -0.2712 -0.1938 -0.0029 -0.0663 -0.1821 0.1736 -0.2625 0.0671 0.0357 64 O1 1s -0.0886 -0.3445 -0.2741 0.0110 -0.0663 -0.1749 0.1647 -0.2960 0.0848 0.0903 65 O1 2px 0.0387 -0.0675 -0.0760 0.0067 -0.0146 -0.0608 0.0773 -0.1064 0.0624 0.0194 66 O1 2px -0.1160 0.2526 0.2504 -0.0144 0.0257 0.0581 -0.1269 0.3119 -0.1818 -0.0960 67 O1 2px -0.1167 0.0602 0.1141 -0.0151 -0.0075 -0.0417 -0.0114 0.0466 -0.1169 -0.0074 68 O1 2pz -0.0405 0.0731 -0.0106 0.0178 -0.0308 0.0797 0.0781 -0.0029 0.0640 0.0142 69 O1 2pz 0.0831 -0.1704 -0.0371 -0.0018 0.0774 -0.1456 -0.1375 -0.0191 -0.1040 -0.0092 70 O1 2pz -0.0977 0.0979 -0.0331 0.0544 0.0879 0.0940 0.1733 -0.2711 0.0343 0.0182 71 O1 3d0 -0.1461 -0.1332 -0.0264 -0.0631 0.0523 -0.0647 0.1356 -0.0006 -0.0443 -0.0446 72 O1 3d1+ -0.1039 0.3382 0.0583 0.0675 0.1790 0.3072 0.2588 -0.2613 0.0263 0.0578 73 O1 3d2+ 0.0429 -0.1189 -0.1075 0.0173 -0.0814 -0.1617 0.1366 -0.2259 0.0963 -0.0026 74 O23 1s 0.4837 0.3241 -0.0348 0.1133 0.1532 -0.3871 0.3281 0.1796 0.0064 0.0459 75 O23 1s 0.7004 0.4464 -0.1029 0.2138 0.1444 -0.4110 0.2784 0.1905 0.0050 0.1967 76 O23 2px -0.1177 -0.1079 0.0005 -0.0302 -0.0724 0.0638 -0.0846 -0.1363 -0.0368 0.0088 77 O23 2px 0.2419 0.3028 -0.0276 0.1052 0.1684 -0.1016 0.1137 0.3415 0.0962 0.0405 78 O23 2px -0.3748 0.0102 -0.0715 0.0044 0.0579 0.0202 0.0060 -0.0082 0.0983 0.0006 79 O23 2py 0.0162 -0.0842 0.0468 -0.0526 -0.0322 0.1508 -0.1094 -0.0040 -0.0538 -0.0299 80 O23 2py -0.0171 0.3369 -0.1454 0.1972 0.0418 -0.2913 0.1019 0.0713 0.1187 0.1804 81 O23 2py 0.2098 0.1879 -0.1069 0.0587 -0.0143 0.0215 -0.0402 0.0227 0.1273 0.0247 82 O23 2pz -0.0462 0.0271 -0.1326 0.1469 -0.0440 0.1249 0.1063 0.0318 0.1349 -0.0056 83 O23 2pz 0.0700 -0.0111 0.2392 -0.3467 0.0206 -0.1987 -0.1335 -0.0364 -0.2502 0.1212 84 O23 2pz -0.1094 -0.0476 -0.2416 0.1992 -0.3166 0.0883 0.2531 0.3003 0.2296 0.0041 85 O23 3d2- 0.3661 0.1921 0.0160 0.0111 0.1798 -0.1907 0.3023 0.1975 0.1422 -0.0713 86 O23 3d1- 0.2703 -0.0049 0.2704 -0.3521 0.2288 -0.2409 -0.3290 -0.0702 0.0454 -0.0436 87 O23 3d0 0.5091 0.1109 0.0096 -0.0255 -0.0162 -0.1904 0.2059 -0.0100 -0.1279 -0.0971 88 O23 3d1+ -0.0368 0.2015 0.2806 -0.2418 0.3966 -0.0650 -0.2092 -0.2777 0.0826 -0.0657 89 O23 3d2+ 0.6783 -0.0552 0.0217 -0.0267 -0.0549 0.1776 -0.1104 0.0111 -0.1017 -0.0229 90 N12 1s -0.0037 0.0210 0.0200 -0.0034 0.0220 0.0047 0.0041 0.0059 -0.0126 -0.0090 91 N12 2px 0.0154 -0.0536 -0.0364 0.0076 -0.0638 -0.0026 -0.0135 -0.0046 0.0592 0.0058 92 N12 2px 0.0141 0.0506 -0.0073 -0.0095 -0.0276 0.0837 -0.0559 0.0552 0.1796 -0.0203 93 N12 2py -0.0299 -0.0852 -0.0585 0.0137 -0.0826 0.0016 -0.0243 -0.0062 0.1076 0.0051 94 N12 2py -0.1465 -0.0209 -0.0656 -0.0079 -0.0926 0.1659 -0.1319 0.0658 0.3962 -0.0278 95 N12 2pz -0.0037 -0.0678 -0.0581 0.0020 -0.0647 0.0120 -0.0419 -0.0015 0.1206 0.0083 96 N12 2pz -0.0637 0.0490 -0.0465 0.0028 -0.0306 0.1012 -0.1058 0.0587 0.3516 0.0125 97 N3 1s 0.0034 -0.0238 -0.0061 0.0033 -0.0115 -0.0077 0.0017 -0.0087 -0.0150 -0.0025 98 N3 2px -0.0009 -0.0383 -0.0160 -0.0009 -0.0352 -0.0119 -0.0065 -0.0090 -0.0174 0.0047 99 N3 2px 0.0103 0.0035 0.0131 -0.0038 -0.0356 -0.0781 0.0216 -0.0013 -0.1291 0.0198 100 N3 2pz -0.0202 0.1267 0.0484 -0.0113 0.0858 0.0518 -0.0170 0.0373 0.1013 -0.0118 101 N3 2pz -0.0302 -0.0126 -0.0222 0.0164 0.0540 0.0661 -0.0468 -0.0018 0.1692 -0.0228 102 N45 1s 0.0309 -0.0047 0.0016 -0.0018 -0.0034 0.0097 -0.0130 0.0135 -0.0004 -0.0018 103 N45 2px -0.0185 -0.0080 0.0029 -0.0078 0.0161 0.0007 0.0187 -0.0835 0.0008 0.0078 104 N45 2px 0.2230 -0.0062 0.0573 -0.0184 0.0243 0.0875 -0.1198 -0.0087 -0.0880 -0.0120 105 N45 2py -0.1086 -0.0087 0.0099 -0.0166 0.0259 -0.0103 0.0242 -0.0977 -0.0081 0.0119 106 N45 2py 0.0866 -0.0971 0.0764 -0.0621 0.0309 0.1279 -0.1993 -0.2559 -0.1716 -0.0019 107 N45 2pz 0.0412 0.0112 -0.0037 0.0085 -0.0133 -0.0117 -0.0181 0.0786 0.0150 -0.0103 108 N45 2pz -0.3230 0.0936 -0.0808 -0.0064 -0.0271 -0.1517 0.1228 0.1863 0.1096 -0.0593 109 N6 1s -0.0004 -0.0027 0.0015 -0.0071 -0.0014 0.0081 -0.0050 -0.0122 0.0025 0.0020 110 N6 2px -0.0025 -0.0173 -0.0051 -0.0230 0.0153 0.0367 -0.0109 -0.1054 0.0249 0.0058 111 N6 2px -0.0202 0.0098 -0.0493 0.0112 0.0352 -0.0414 0.1167 -0.1614 0.1158 0.0088 112 N6 2pz 0.0007 -0.0157 -0.0030 -0.0222 0.0071 0.0205 0.0014 -0.0630 0.0227 0.0055 113 N6 2pz -0.0029 0.0155 -0.0509 -0.0061 0.0432 -0.0203 0.0595 -0.0925 0.1007 -0.0302 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0484 -0.0654 0.1300 0.0004 0.0065 -0.0459 0.0180 -0.0368 0.1365 -0.0199 2 FE1 1s 0.2147 -0.2917 0.5836 -0.0020 0.0403 -0.2559 0.0816 -0.1993 0.7470 -0.1032 3 FE1 1s -0.2106 0.2889 -0.5900 0.0196 -0.0891 0.4298 -0.0145 0.2861 -1.0975 0.1087 4 FE1 1s 0.0960 -0.1931 0.5979 -0.1129 0.1827 -1.0292 -0.8185 -0.1854 1.8166 -0.2817 5 FE1 1s -0.0738 0.3299 1.8779 0.3172 1.3309 -1.9239 -1.0523 -1.3258 2.4524 0.2825 6 FE1 1s 0.0100 0.0212 0.1593 0.0148 -0.0383 0.0250 -0.0249 -0.0034 0.0235 -0.0702 7 FE1 2px 0.0199 0.0027 -0.0008 0.0017 -0.0101 -0.0068 -0.0003 -0.0065 -0.0018 0.0023 8 FE1 2px 0.2386 0.0312 -0.0088 0.0138 -0.1319 -0.1241 -0.0162 -0.1191 -0.0138 0.1025 9 FE1 2px -0.3365 -0.0451 0.0129 -0.0316 0.2670 0.2509 0.0277 0.2186 0.0201 -0.1839 10 FE1 2px 0.4808 0.0096 0.0039 0.2068 -1.3876 -1.2086 0.0570 -0.2507 0.1408 0.4620 11 FE1 2px -0.0169 0.0015 0.0068 0.0268 0.1328 -0.2114 0.0322 -0.1853 -0.0520 0.2134 12 FE1 2pz -0.0011 -0.0069 -0.0017 -0.0029 -0.0011 0.0016 -0.0021 0.0027 -0.0055 0.0001 13 FE1 2pz -0.0121 -0.0885 -0.0213 -0.0397 -0.0124 0.0272 -0.0319 0.0533 -0.0961 -0.0104 14 FE1 2pz 0.0182 0.1275 0.0451 0.0560 0.0367 -0.0871 0.0435 -0.1176 0.2529 0.0188 15 FE1 2pz -0.0175 -0.2862 -0.6038 -0.1146 -0.4029 1.1630 0.6984 0.5905 -2.1892 0.1927 16 FE1 2pz -0.0103 -0.0653 -0.6594 -0.0960 -0.1298 0.2372 0.0983 0.2825 -0.4996 0.1821 17 FE1 3d0 0.0020 -0.0182 -0.0234 -0.0131 -0.0515 0.0826 0.0618 0.0263 -0.1023 -0.0211 18 FE1 3d0 -0.0084 0.0706 0.1436 0.0520 0.1992 -0.3771 -0.2871 -0.1274 0.5096 0.0318 19 FE1 3d0 0.0639 0.0646 -0.0093 -0.0421 -0.4483 0.5146 0.3703 0.0924 -0.2952 -0.2078 20 FE1 3d1+ 0.0264 -0.0057 -0.0033 0.0066 -0.2028 -0.0459 -0.0192 -0.0016 0.0350 0.0518 21 FE1 3d1+ -0.0786 0.0256 0.0085 -0.0238 0.8190 0.2211 0.0720 -0.1058 -0.2202 -0.1877 22 FE1 3d1+ -0.0433 -0.0453 0.0152 -0.0880 -0.2577 0.3709 -0.1191 0.0514 0.1031 0.1630 23 FE1 3d2+ 0.0350 0.0093 0.0069 -0.0172 0.1553 -0.0038 0.0182 0.0103 -0.0177 0.0317 24 FE1 3d2+ -0.0838 -0.0292 -0.0230 0.0531 -0.6230 -0.0076 -0.0739 0.0154 0.1182 -0.1243 25 FE1 3d2+ 0.0716 -0.0228 0.0667 0.0340 0.8048 -0.8257 0.2618 -0.1883 -0.2819 0.6777 26 FE1 4f0 0.0025 -0.0465 -0.0959 -0.0333 0.0202 -0.0276 -0.0226 0.0044 -0.0002 0.0400 27 FE1 4f1+ 0.0949 -0.0064 -0.0053 -0.0010 -0.0879 -0.0313 0.0057 0.0570 0.0356 -0.0199 28 FE1 4f2+ 0.8778 0.1283 0.0083 -0.0394 0.1397 0.0640 -0.0082 -0.0216 -0.0227 -0.0350 29 FE1 4f3+ -0.2203 -0.1136 -0.0553 -0.0171 0.0332 -0.0445 -0.0102 -0.0249 0.0725 0.0125 30 FE2 1s 0.0171 -0.1324 0.3866 -0.0426 -0.0290 0.0768 0.0787 0.0304 -0.1327 0.0913 31 FE2 1s 0.0755 -0.5894 1.7147 -0.2044 -0.1421 0.4009 0.4015 0.1712 -0.7302 0.5040 32 FE2 1s -0.0713 0.5836 -1.6583 0.2535 0.1729 -0.5189 -0.4344 -0.2848 1.0895 -0.7303 33 FE2 1s -0.0156 -0.3768 1.0235 -0.3166 -0.1063 0.5936 0.0697 0.7788 -2.1681 1.4320 34 FE2 1s 0.0598 -0.2013 -2.4770 -0.2812 -1.1601 1.7376 0.8025 1.1353 -2.3258 -0.2191 35 FE2 1s -0.0066 -0.0326 -0.0739 -0.0049 0.0001 0.0330 0.1055 0.0078 -0.0276 -0.0152 36 FE2 2px 0.0102 0.0152 -0.0047 0.0064 0.0082 0.0078 -0.0022 0.0000 0.0009 -0.0006 37 FE2 2px 0.1351 0.1682 -0.0658 0.0350 0.1002 0.1647 -0.0613 -0.0254 0.0454 0.0091 38 FE2 2px -0.1715 -0.2149 0.0879 0.0096 -0.1703 -0.3438 0.1248 0.0134 -0.1183 -0.0109 39 FE2 2px 0.0062 0.1406 -0.1030 -0.4804 0.2786 1.7043 -0.4649 0.9536 0.9803 -0.1238 40 FE2 2px -0.0272 -0.0092 0.0013 0.0028 0.0082 0.1855 -0.0239 -0.0838 -0.0131 -0.0880 41 FE2 2pz 0.0028 -0.0046 -0.0412 0.0078 -0.0009 0.0039 0.0039 0.0009 -0.0040 0.0030 42 FE2 2pz 0.0247 -0.0367 -0.5157 0.0579 -0.0117 0.0613 0.0864 0.0027 -0.0644 0.0432 43 FE2 2pz -0.0306 0.0512 0.7366 -0.0400 0.0340 -0.1332 -0.1566 -0.0311 0.1974 -0.1187 44 FE2 2pz -0.0174 -0.1552 -1.6941 -0.3041 -0.2379 0.7720 0.0163 0.7811 -2.2918 0.9704 45 FE2 2pz 0.0147 -0.0992 -0.3318 -0.0330 -0.3082 0.4646 0.3774 0.2069 -0.4874 -0.2472 46 FE2 3d0 0.0002 0.0255 0.0581 0.0160 0.0071 -0.0186 0.0225 -0.0427 0.1097 -0.0311 47 FE2 3d0 -0.0053 -0.0903 -0.2010 -0.0730 -0.0534 0.1377 -0.1130 0.2240 -0.5458 0.1421 48 FE2 3d0 -0.0007 0.0327 -0.2743 0.0241 0.1195 -0.1346 0.4366 -0.4032 0.4069 0.1828 49 FE2 3d1+ 0.0248 0.0001 -0.0169 0.0394 -0.0074 -0.2191 0.1008 -0.0610 -0.1426 -0.0715 50 FE2 3d1+ -0.0832 -0.0147 0.0393 -0.1496 -0.0239 0.7915 -0.3439 0.3982 0.5840 0.2335 51 FE2 3d1+ -0.0957 -0.0887 0.0128 -0.1351 0.2104 0.0138 0.1609 0.2780 0.0786 -0.6543 52 FE2 3d2+ 0.0284 0.0474 -0.0001 0.0007 -0.0329 -0.1160 0.0568 0.0082 -0.0638 0.0248 53 FE2 3d2+ -0.0910 -0.1413 0.0060 -0.0169 0.0808 0.4319 -0.2004 0.0496 0.2943 -0.1220 54 FE2 3d2+ -0.0341 0.1202 -0.0262 -0.1462 0.2024 0.1069 0.1336 0.4962 -0.1180 0.6363 55 FE2 4f0 0.0317 -0.2988 -0.1308 -0.2977 -0.0276 0.0056 0.0423 -0.0265 0.0028 -0.0353 56 FE2 4f1+ -0.1506 0.5673 0.1310 0.2148 0.0058 0.0447 -0.0098 0.0881 0.0622 -0.0260 57 FE2 4f2+ 0.1136 -0.5268 -0.0734 0.7600 0.0559 0.0997 -0.0255 0.1084 0.0644 0.0439 58 FE2 4f3+ -0.0251 0.3854 0.0550 0.4597 0.0070 0.0303 -0.0129 0.0364 -0.0612 0.0440 59 H1 1s 0.0205 0.0064 0.0043 -0.0001 0.0380 0.3591 0.2994 -0.8844 -0.0040 -0.0255 60 H1 1s -0.0650 0.0449 0.0501 0.1548 -0.1301 0.4510 0.0458 -0.7082 -0.0683 0.4110 61 H23 1s -0.0208 0.0011 0.0203 0.0257 -0.0919 0.1235 1.3152 0.4382 0.4966 0.4434 62 H23 1s 0.0479 0.0102 0.0657 -0.0126 0.0750 -0.0181 0.8509 0.4341 0.0645 -1.1182 63 O1 1s 0.0663 0.0672 0.0104 0.1317 0.3884 -0.3416 0.2011 0.0198 -0.4965 -0.5770 64 O1 1s 0.0081 0.0853 0.0302 0.2732 0.5761 -0.5309 0.3634 0.0291 -0.9079 -1.1806 65 O1 2px 0.0251 0.0177 0.0198 0.0578 0.0139 0.1382 0.1047 -0.3494 -0.0870 0.0250 66 O1 2px -0.0215 -0.0891 -0.0697 -0.2318 -0.2878 -0.4160 -0.5562 1.4116 0.4803 0.0646 67 O1 2px -0.0173 -0.0292 -0.1155 -0.0238 -0.3989 0.1000 -0.0526 0.3908 0.0907 -0.3505 68 O1 2pz 0.0283 -0.0089 -0.0473 0.0632 -0.1005 -0.2665 0.0612 -0.1815 0.0689 -0.0343 69 O1 2pz -0.1385 -0.0033 0.0792 -0.2503 0.4749 1.1439 -0.1902 0.6491 -0.3081 0.1125 70 O1 2pz 0.0071 0.0777 -0.3001 -0.1106 -0.1863 1.1236 0.0740 0.4203 -0.3284 -0.2668 71 O1 3d0 -0.0002 0.0378 -0.0681 0.0105 0.0724 0.0938 0.1101 -0.3594 -0.0571 -0.0382 72 O1 3d1+ -0.0013 -0.0145 -0.0047 0.0364 -0.3590 -0.4088 0.0498 -0.1149 0.0571 -0.0448 73 O1 3d2+ 0.0989 -0.0051 0.0446 -0.0284 0.1521 -0.3289 -0.0917 0.4841 -0.0777 -0.1391 74 O23 1s -0.0254 -0.0297 0.0231 0.0741 -0.6108 0.4081 -0.5762 0.1031 0.3806 -0.1181 75 O23 1s 0.0019 0.0437 0.0479 0.1182 -0.9585 0.7008 -0.9674 0.2035 0.7047 -0.1484 76 O23 2px 0.0798 0.0445 -0.0249 -0.0402 -0.0901 0.0265 -0.2765 -0.0264 0.0262 -0.1775 77 O23 2px -0.1933 -0.0758 0.0847 0.1230 0.1207 0.0670 0.9783 0.1643 0.0805 0.3830 78 O23 2px -0.0469 -0.0264 0.1313 0.0551 0.2608 -0.2392 0.2168 0.4175 -0.1756 -0.2855 79 O23 2py -0.0298 0.0055 -0.0409 -0.0030 0.1315 -0.1187 -0.3205 -0.2315 -0.2055 0.3611 80 O23 2py 0.0647 0.0163 0.1246 0.0454 -0.6361 0.5745 1.2805 0.8855 0.9309 -1.1145 81 O23 2py 0.0115 -0.0721 0.1612 0.0638 -0.4865 0.2787 -0.0173 -0.0106 0.3958 -0.6005 82 O23 2pz -0.0325 -0.0564 -0.1036 -0.0534 0.1807 0.0889 0.0242 0.0060 0.3859 -0.0141 83 O23 2pz 0.1331 0.0640 0.1641 0.1525 -0.7767 -0.3755 0.1001 0.0049 -1.5870 0.2162 84 O23 2pz 0.0749 -0.0684 -0.4305 0.0094 -0.7066 0.1418 0.6369 0.2839 -0.8887 0.1825 85 O23 3d2- -0.1501 -0.1546 0.1149 0.0937 -0.0441 0.0267 -0.6930 -0.2457 -0.2065 -0.1587 86 O23 3d1- 0.0799 0.1152 -0.0645 0.1121 -0.4832 -0.2300 0.1560 0.0037 -0.4003 0.1563 87 O23 3d0 0.0270 -0.0291 -0.1742 -0.0527 -0.0626 0.0238 0.4043 0.1818 0.2275 0.2119 88 O23 3d1+ -0.1134 0.1263 -0.0228 -0.0360 -0.0063 0.0435 0.0607 0.0389 -0.1708 0.0422 89 O23 3d2+ -0.1443 -0.0597 -0.0768 0.1056 0.1496 -0.0737 0.4569 0.0661 -0.0565 -0.0185 90 N12 1s -0.0078 -0.0001 0.0085 0.0006 0.0234 -0.0193 -0.0088 -0.0011 0.0000 0.0101 91 N12 2px 0.0341 -0.0090 -0.0017 -0.0003 -0.0448 -0.1938 -0.0338 -0.0637 0.1228 0.2453 92 N12 2px -0.0136 -0.0426 -0.0127 -0.0196 -0.0604 0.1619 0.0421 0.1022 -0.0980 -0.1583 93 N12 2py 0.0352 -0.0159 -0.0029 -0.0109 -0.0383 -0.0177 -0.0894 -0.0257 0.1940 -0.0985 94 N12 2py 0.0817 -0.0899 0.0108 -0.0402 -0.0665 -0.0447 0.1207 0.0652 -0.2277 0.1100 95 N12 2pz 0.0253 -0.0143 -0.0007 -0.0062 -0.0523 0.1732 0.0973 0.0042 -0.2463 -0.0081 96 N12 2pz 0.0383 -0.0525 0.0624 0.0244 -0.0212 -0.1139 -0.0115 0.0351 -0.0258 -0.1039 97 N3 1s 0.0078 0.0032 0.0022 -0.0028 -0.0062 -0.0096 -0.0202 -0.0107 0.0156 0.0113 98 N3 2px 0.0258 0.0080 -0.0004 0.0025 -0.1358 0.1018 0.0226 0.0927 -0.0334 -0.2033 99 N3 2px 0.0235 0.0280 0.0230 0.0449 0.0624 -0.1569 0.0269 -0.0001 0.0906 -0.0842 100 N3 2pz -0.0448 -0.0303 0.0043 -0.0012 0.0806 -0.0010 0.0595 0.0631 -0.0266 -0.0737 101 N3 2pz -0.0232 -0.0334 0.0427 -0.0158 0.0764 0.0439 -0.1143 -0.0246 0.1136 -0.0285 102 N45 1s -0.0036 -0.0098 0.0193 -0.0068 0.0133 -0.0061 0.0063 0.0084 -0.0121 0.0146 103 N45 2px 0.0133 0.0163 0.0121 -0.0211 -0.0083 0.1490 -0.0702 0.1753 0.0261 0.2303 104 N45 2px -0.0072 -0.0601 0.3330 0.0174 -0.0032 -0.1450 0.0973 -0.0569 0.1192 -0.2070 105 N45 2py 0.0222 0.0187 0.0345 0.0033 -0.0183 0.0056 -0.0501 -0.0402 -0.1187 -0.0958 106 N45 2py 0.0406 0.0066 0.5448 -0.0465 0.1041 -0.0385 0.1217 0.0310 0.2607 0.2451 107 N45 2pz -0.0176 -0.0167 -0.0542 -0.0161 0.0070 0.0473 -0.0562 0.1616 -0.1200 0.0372 108 N45 2pz -0.0091 0.0706 -0.5540 0.0527 -0.1001 -0.0248 0.0863 -0.1679 0.1487 0.1520 109 N6 1s 0.0052 -0.0011 0.0084 0.0066 -0.0141 0.0045 -0.0080 -0.0047 -0.0022 -0.0081 110 N6 2px 0.0266 0.0207 -0.0263 0.0247 -0.0105 0.0247 -0.0008 -0.0443 0.1120 -0.1192 111 N6 2px 0.0178 0.0664 -0.3720 -0.0846 -0.0084 0.0818 -0.0083 0.2348 -0.1019 -0.0047 112 N6 2pz 0.0188 0.0146 -0.0303 0.0195 -0.0089 0.0002 -0.0446 -0.0450 -0.1461 0.1398 113 N6 2pz 0.0076 0.0589 -0.2849 -0.0610 0.1258 -0.0043 0.0804 0.0094 0.0733 0.0226 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0382 -0.0512 -0.0422 0.1704 0.0060 -0.0406 0.0141 -0.0608 0.1436 -0.0988 2 FE1 1s 0.2115 -0.2882 -0.2386 0.9490 0.0287 -0.2435 0.0825 -0.3676 0.8856 -0.6204 3 FE1 1s -0.3049 0.4446 0.3720 -1.2862 -0.0207 0.4214 -0.1118 0.5726 -1.3638 1.0435 4 FE1 1s 0.8468 -1.0454 -0.8908 3.3103 -0.0614 -1.3074 0.5184 -1.6220 4.6371 -1.7199 5 FE1 1s -0.6715 0.0606 0.2656 2.2450 2.4284 -0.3674 -1.3084 1.1003 -0.5375 3.8819 6 FE1 1s -0.0693 0.0513 0.0320 0.5018 0.1816 -0.1679 -0.0495 -0.0426 0.0534 -0.1251 7 FE1 2px -0.0004 -0.0015 0.0009 0.0004 -0.0018 0.0002 0.0031 0.0005 0.0003 -0.0001 8 FE1 2px -0.0183 0.0020 -0.0127 -0.0089 0.0245 0.0290 0.0440 -0.0228 -0.0295 0.0041 9 FE1 2px -0.0042 -0.0252 0.0028 0.0192 -0.0396 -0.0574 -0.0863 0.0245 0.0584 -0.0116 10 FE1 2px 0.7694 0.5781 0.4533 -0.0481 -0.2262 0.2213 -0.1798 0.2310 -0.2244 -0.0911 11 FE1 2px -0.1648 -0.0351 -0.1190 -0.0486 0.1148 0.1049 -0.1826 -0.0820 -0.0682 0.0359 12 FE1 2pz -0.0001 0.0009 0.0006 -0.0032 -0.0001 0.0013 -0.0005 -0.0001 0.0035 -0.0010 13 FE1 2pz 0.0049 0.0102 0.0063 -0.1179 -0.0585 -0.0209 0.0135 0.0269 -0.0410 0.0972 14 FE1 2pz 0.0004 -0.0461 -0.0348 0.2618 0.1073 -0.0090 -0.0267 -0.0779 0.1258 -0.2716 15 FE1 2pz 0.0955 0.4848 0.4814 -2.0146 -0.3394 1.0830 0.0261 0.7027 -1.4585 2.1409 16 FE1 2pz 0.4850 -0.2592 -0.2036 -0.8091 -0.5957 0.4874 0.3042 -0.2380 0.2451 -0.3948 17 FE1 3d0 -0.0243 0.0399 0.0333 -0.0136 -0.0038 0.0146 0.0078 -0.0037 0.0026 -0.0029 18 FE1 3d0 0.0409 -0.1320 -0.1256 0.1473 0.0161 -0.0977 -0.0240 0.0029 0.0101 -0.0526 19 FE1 3d0 -0.3321 0.1544 0.1028 0.7907 0.2136 -0.6869 -0.0371 -0.3458 0.2827 -1.4501 20 FE1 3d1+ 0.0486 0.0617 0.0457 -0.0211 0.0701 -0.0052 -0.0426 0.0334 0.0225 0.0039 21 FE1 3d1+ -0.3192 -0.3440 -0.2164 0.0967 -0.2616 0.0135 0.3067 -0.1650 -0.1020 -0.0265 22 FE1 3d1+ -0.3432 0.0305 0.2040 -0.1846 1.0444 -0.2400 -0.2760 -0.4191 0.2101 0.2696 23 FE1 3d2+ 0.0004 0.0230 0.0603 0.0025 0.0217 -0.0174 0.0523 -0.0051 -0.0002 -0.0077 24 FE1 3d2+ 0.0834 -0.0140 -0.2076 -0.0174 -0.1082 0.0715 -0.2755 0.0462 0.0122 0.0209 25 FE1 3d2+ 0.1734 0.4102 0.8207 -0.0374 0.6219 -0.1354 0.4470 -0.0449 -0.0293 0.2574 26 FE1 4f0 0.0589 -0.0486 -0.0319 -0.0436 -0.0144 0.0186 0.0051 -0.0189 0.0523 -0.0229 27 FE1 4f1+ 0.0640 0.0419 -0.0031 -0.0040 -0.0218 0.0084 -0.0125 0.0160 -0.0072 0.0000 28 FE1 4f2+ -0.0690 -0.0772 -0.0364 -0.0017 0.0178 -0.0007 0.0059 -0.0037 0.0029 -0.0092 29 FE1 4f3+ 0.0144 -0.0286 -0.0233 0.0043 -0.0020 -0.0145 -0.0042 -0.0137 0.0154 -0.0572 30 FE2 1s 0.1102 -0.0596 -0.0287 -0.1628 -0.0364 0.0813 0.0131 -0.0211 0.1201 0.0497 31 FE2 1s 0.6127 -0.3363 -0.1641 -0.9197 -0.2065 0.4532 0.0770 -0.1286 0.7490 0.3157 32 FE2 1s -0.9089 0.5196 0.2511 1.3165 0.2884 -0.5612 -0.1041 0.1990 -1.1284 -0.5128 33 FE2 1s 1.9969 -1.1708 -0.6870 -3.1037 -1.0944 1.1756 0.5088 -0.7702 3.9300 1.5490 34 FE2 1s 0.0781 0.2622 0.0277 -2.5997 -1.8461 0.0448 0.7236 -0.2815 -2.6489 -4.1918 35 FE2 1s 0.0090 0.0101 0.0065 -0.4747 -0.2198 0.1661 0.0887 0.0624 -0.0778 0.1656 36 FE2 2px -0.0017 -0.0011 -0.0027 -0.0005 0.0032 -0.0003 0.0032 0.0018 -0.0001 -0.0028 37 FE2 2px -0.0002 0.0219 0.0028 -0.0030 0.0158 -0.0147 0.0344 -0.0804 0.0116 0.0596 38 FE2 2px -0.0016 -0.0532 0.0100 0.0157 -0.0510 0.0290 -0.0714 0.1479 -0.0267 -0.1211 39 FE2 2px 0.1296 0.5674 -0.3974 -0.1715 0.4334 -0.1527 -0.1900 -0.4795 0.2222 0.4223 40 FE2 2px 0.0122 0.0345 0.1182 0.0548 -0.2113 -0.0554 -0.1632 -0.3816 0.0186 0.2086 41 FE2 2pz 0.0028 -0.0013 -0.0010 -0.0025 -0.0002 -0.0011 -0.0001 0.0007 -0.0021 -0.0002 42 FE2 2pz 0.0478 -0.0157 -0.0019 -0.1049 -0.0177 0.0921 0.0030 -0.0044 0.0117 0.0286 43 FE2 2pz -0.1429 0.0656 0.0172 0.2650 0.0443 -0.1647 -0.0056 0.0134 -0.0515 -0.0833 44 FE2 2pz 1.3401 -0.6690 -0.2182 -2.3415 -0.5846 0.5230 0.1369 -0.0635 0.6591 1.4679 45 FE2 2pz -0.2214 0.2394 0.1527 -1.1077 -0.6373 -0.0443 0.2340 0.1055 -0.7909 -0.4802 46 FE2 3d0 -0.0632 0.0372 0.0141 0.0119 -0.0161 0.0121 -0.0013 -0.0032 0.0138 -0.0196 47 FE2 3d0 0.2607 -0.1310 -0.0399 -0.1195 0.0365 -0.0294 0.0127 0.0428 -0.0658 0.2006 48 FE2 3d0 -0.1788 0.0967 0.0603 -1.5977 -0.4488 0.3876 -0.1291 -0.1387 0.0751 0.2105 49 FE2 3d1+ -0.0440 -0.0423 -0.0451 -0.0106 0.0606 -0.0136 0.0563 -0.0493 -0.0035 0.0250 50 FE2 3d1+ 0.2181 0.2494 0.0989 0.0228 -0.1932 0.0477 -0.3128 0.2063 0.0238 -0.1196 51 FE2 3d1+ 0.0011 0.0704 -0.0900 -0.4093 1.3540 -0.2320 0.4803 -0.2018 0.2867 0.6388 52 FE2 3d2+ -0.0627 0.0056 -0.0986 0.0223 -0.0227 -0.0011 0.0538 0.0122 -0.0059 -0.0045 53 FE2 3d2+ 0.2689 0.0352 0.3497 -0.1061 0.1295 0.0017 -0.2550 -0.0182 0.0408 0.0275 54 FE2 3d2+ -0.6731 0.1975 -1.0784 0.3103 -0.5424 0.0145 0.4657 -0.2202 -0.1642 -0.2676 55 FE2 4f0 -0.0592 0.0415 0.0352 -0.0422 -0.0210 0.0143 -0.0009 0.0164 -0.0469 0.0071 56 FE2 4f1+ 0.0450 0.0458 -0.0113 -0.0205 0.0446 -0.0045 -0.0137 -0.0045 0.0063 0.0058 57 FE2 4f2+ 0.0185 0.0632 -0.0545 -0.0064 0.0333 -0.0038 -0.0006 -0.0065 0.0082 0.0110 58 FE2 4f3+ 0.0581 -0.0315 -0.0209 -0.0164 0.0110 -0.0048 -0.0046 -0.0029 0.0044 0.0108 59 H1 1s 0.4882 0.2622 -0.5322 0.0064 0.1765 -0.3201 0.2436 0.1305 -0.1967 0.1087 60 H1 1s -1.2550 -0.7441 0.9959 0.4960 0.2060 1.3142 0.4725 -0.0836 -0.8363 0.1542 61 H23 1s 0.1251 -0.7288 0.2769 0.1448 -0.0242 -0.5344 -0.3228 0.1535 -0.3434 0.2576 62 H23 1s 0.2029 1.9962 -0.1587 0.6665 0.6440 2.3341 -0.6199 0.7937 -1.3996 -0.2498 63 O1 1s -0.5571 0.1106 -0.0329 -0.0369 -0.3425 -0.3407 -0.3195 -0.0768 -0.0948 -0.0004 64 O1 1s -0.9637 0.2639 -0.0958 -0.0290 -0.6903 -0.6946 -0.8192 -0.0602 -0.2365 0.0111 65 O1 2px -0.3019 -0.1672 0.1394 0.1436 0.0629 0.2428 0.2139 -0.0067 -0.1706 0.0753 66 O1 2px 1.1367 0.3838 -0.3327 -0.5580 -0.2389 -0.7574 -0.8205 -0.0597 0.9985 -0.4032 67 O1 2px 0.5377 -0.2682 -0.1893 -0.1133 -0.2278 -0.1086 -0.1311 -0.1185 1.4957 -0.2896 68 O1 2pz 0.0789 0.0447 0.1331 -0.0651 -0.1828 0.0217 -0.0209 -0.0020 -0.0007 -0.1432 69 O1 2pz -0.2002 -0.1422 -0.3697 -0.0458 0.5062 -0.0073 0.0691 -0.0064 -0.0046 0.6424 70 O1 2pz 0.1234 0.1480 -0.2098 -0.1724 -1.5518 -0.0581 -0.0006 -0.3493 -0.1134 -1.7549 71 O1 3d0 0.0714 -0.0786 -0.1141 -0.0011 0.0639 -0.0543 0.0963 0.0743 -0.0964 -0.0237 72 O1 3d1+ -0.0840 -0.0002 -0.0851 0.2263 0.1123 -0.0698 0.0082 -0.0036 0.0177 -0.0882 73 O1 3d2+ -0.2405 -0.0492 0.1589 -0.0321 -0.0515 0.0284 -0.0338 0.0210 -0.0688 -0.0023 74 O23 1s -0.5678 0.7322 0.4818 -0.3355 -0.0690 -0.5581 0.4089 0.1101 -0.1564 0.4681 75 O23 1s -1.1318 1.3424 0.9496 -0.5650 -0.0660 -1.1275 1.0023 0.2638 -0.4535 1.2148 76 O23 2px 0.1306 -0.4122 0.0440 -0.1908 0.0736 -0.2140 0.2646 0.2688 0.1887 -0.1007 77 O23 2px -0.4898 1.2138 0.0964 0.6301 -0.1101 0.7156 -0.8620 -0.5454 -1.0067 0.4523 78 O23 2px -0.2936 -0.1462 0.2331 0.1020 0.4697 -0.0401 0.6036 1.9197 -1.2123 -0.5859 79 O23 2py -0.1358 -0.3272 -0.1060 -0.1351 -0.1754 -0.4020 0.0944 -0.3763 0.1901 -0.0403 80 O23 2py 0.2823 1.3299 0.5956 0.5313 0.6329 1.3145 -0.5246 1.4814 -1.2962 0.4670 81 O23 2py -0.1593 0.5479 0.2325 -0.0196 0.2791 0.2010 -1.0501 0.2643 -2.4343 0.2809 82 O23 2pz -0.2473 0.0006 -0.1879 -0.2213 0.0022 0.0413 0.0468 -0.0595 0.0141 -0.3914 83 O23 2pz 0.8309 0.0008 0.5661 0.1761 -0.0745 0.0685 -0.1424 0.3181 -0.1144 1.5471 84 O23 2pz -0.3589 0.0739 0.0151 -1.2861 0.3153 -0.0087 0.5896 -0.3045 -0.3378 -3.8076 85 O23 3d2- -0.2223 0.2096 0.0180 -0.0645 -0.0293 0.0418 0.0009 0.0229 -0.1376 -0.0525 86 O23 3d1- 0.0375 -0.0215 -0.1122 -0.4132 -0.0862 0.1747 0.0215 0.0703 -0.0694 0.0910 87 O23 3d0 0.1282 -0.0893 0.0363 0.0155 0.0516 -0.0820 -0.1666 0.0155 -0.2097 -0.0213 88 O23 3d1+ 0.0476 -0.0003 0.0448 -0.2764 0.0782 0.0688 0.0119 0.0189 -0.0074 0.1091 89 O23 3d2+ 0.0021 -0.3510 -0.0098 0.0726 -0.0412 -0.0284 -0.0485 0.0084 0.0713 -0.0528 90 N12 1s -0.0115 -0.0024 0.0016 0.0178 0.0174 -0.0023 -0.0087 0.0063 -0.0363 0.0107 91 N12 2px 0.2489 0.1437 0.2504 -0.0157 0.0150 0.0292 0.4480 0.0500 -0.0614 0.0320 92 N12 2px 0.1388 -0.0844 -0.0203 0.1772 -0.3272 -0.0014 0.5162 0.1052 0.0524 -0.3342 93 N12 2py 0.0370 -0.2947 -0.3171 -0.0595 -0.1072 0.2231 -0.2497 -0.0752 -0.1814 0.3881 94 N12 2py 0.1474 0.0735 0.1817 0.2037 0.1039 -0.0619 0.0143 -0.3566 0.1367 0.0855 95 N12 2pz -0.2289 0.1648 0.1234 -0.0275 0.1974 -0.2150 -0.1493 0.0883 0.2029 -0.3390 96 N12 2pz -0.0534 0.1418 0.0075 -0.0743 -0.2901 -0.0793 0.1432 0.1909 0.1314 -0.4665 97 N3 1s 0.0108 0.0030 0.0001 -0.0016 0.0249 0.0091 -0.0175 0.0172 -0.0181 0.0070 98 N3 2px 0.0628 0.0151 0.0174 0.0878 -0.3257 -0.0370 0.2661 -0.2311 -0.1763 -0.0687 99 N3 2px 0.0882 0.0594 0.1707 -0.0512 -0.2238 0.0079 0.2951 -0.1302 -0.2531 0.1146 100 N3 2pz 0.0733 0.0178 0.0308 0.0340 -0.1837 -0.0052 0.1876 -0.0633 -0.1112 0.0082 101 N3 2pz -0.0604 -0.0120 0.0038 -0.0865 0.0565 -0.0172 -0.0477 -0.2624 0.0279 -0.0483 102 N45 1s -0.0107 0.0046 -0.0073 -0.0281 -0.0043 0.0171 -0.0027 -0.0069 -0.0590 -0.0518 103 N45 2px -0.0338 0.0499 -0.3009 0.1071 0.1017 0.0139 0.3667 0.1526 -0.1006 -0.1386 104 N45 2px 0.0385 -0.0409 -0.0401 -0.3098 0.3722 0.0520 0.3766 0.1393 0.2169 0.1319 105 N45 2py 0.2718 -0.1805 0.1856 0.0361 0.1768 0.0178 -0.2278 -0.3708 -0.2033 -0.3421 106 N45 2py -0.2025 0.0628 -0.3470 -0.2933 -0.1943 0.2210 -0.0196 -0.5115 0.0626 -0.3019 107 N45 2pz 0.2090 -0.1210 -0.0905 -0.0239 0.3484 0.0512 0.1138 -0.3584 -0.2219 -0.3536 108 N45 2pz 0.0209 -0.0754 -0.0395 -0.2311 -0.2925 0.1806 -0.1599 -0.3987 -0.3448 -0.8997 109 N6 1s 0.0095 -0.0028 0.0057 -0.0165 0.0012 0.0070 -0.0031 0.0013 -0.0214 -0.0041 110 N6 2px -0.0304 0.0255 0.0976 -0.1465 0.0841 -0.0038 0.0278 -0.1686 0.0429 0.1559 111 N6 2px -0.1089 0.0496 -0.2537 0.1517 0.1778 -0.1077 0.2147 -0.1616 -0.1650 0.0930 112 N6 2pz 0.0796 -0.0583 -0.0015 0.1510 -0.2313 0.0356 -0.1577 0.2507 -0.0166 -0.1855 113 N6 2pz 0.0095 0.0356 -0.0439 -0.1373 0.1070 0.0126 0.0672 0.1481 -0.0088 -0.2788 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.0172 0.0334 -0.0169 -0.0390 -0.0080 -0.0109 -0.0482 -0.0272 0.0083 -0.0050 2 FE1 1s -0.1078 0.2116 -0.1061 -0.2487 -0.0562 -0.0752 -0.3534 -0.2446 0.0486 0.0590 3 FE1 1s 0.1983 -0.4076 0.2107 0.4492 0.0751 0.1275 0.5676 0.3730 -0.1521 -0.0847 4 FE1 1s -0.0085 -0.2624 0.2566 -0.0041 0.1351 0.3577 -0.5245 -1.6689 1.2557 -0.4220 5 FE1 1s 0.7789 1.1048 -0.7579 -1.6365 2.4588 -1.6901 5.9452 15.9282 1.3739 -0.2819 6 FE1 1s -0.0033 0.0272 0.0387 0.0051 0.1405 -0.0901 0.1173 0.7132 0.8412 0.4401 7 FE1 2px -0.0062 0.0015 -0.0067 0.0073 -0.0067 0.0005 0.0020 0.0037 -0.0024 -0.0001 8 FE1 2px 0.1074 -0.0191 0.1699 -0.1397 0.0466 -0.0152 -0.0149 -0.0117 0.0104 -0.0002 9 FE1 2px -0.2078 0.0447 -0.3978 0.3175 -0.0974 0.0334 0.0451 0.0252 -0.0289 0.0007 10 FE1 2px 0.9368 -0.6711 1.7079 -1.7415 0.4674 -0.5460 -0.2203 -0.1965 0.2440 0.1151 11 FE1 2px 0.5005 -0.0884 0.5171 -0.4098 0.0517 -0.5882 0.1184 -0.1847 0.1278 -0.0170 12 FE1 2pz -0.0005 0.0018 -0.0010 -0.0011 0.0048 -0.0009 0.0064 0.0228 0.0302 -0.0584 13 FE1 2pz 0.0294 -0.0866 0.0496 0.0706 -0.0351 0.0140 -0.0152 -0.0908 -0.0902 0.0377 14 FE1 2pz -0.0804 0.2317 -0.1334 -0.1979 0.0752 -0.0472 -0.0011 0.2322 0.2600 -0.1339 15 FE1 2pz 0.4960 -0.8753 0.4066 0.6203 -0.5789 -0.0173 0.0119 -1.2071 -3.2197 0.7016 16 FE1 2pz -0.0552 -0.4094 0.2120 0.4700 -0.5315 0.5351 -0.8204 -3.8678 -1.3970 -1.3424 17 FE1 3d0 0.0014 0.0043 -0.0025 -0.0069 -0.0058 -0.0265 -0.0682 -0.0007 0.0288 -0.0038 18 FE1 3d0 -0.0080 -0.0422 0.0529 0.0535 0.0600 0.1619 0.4139 0.0278 -0.0944 0.0430 19 FE1 3d0 -0.4415 0.5296 -0.4759 -0.1636 -0.2359 -0.8835 -3.4101 -0.6402 3.2874 -0.6618 20 FE1 3d1+ -0.0269 -0.0048 -0.0089 0.0084 0.0343 0.0179 -0.0115 -0.0068 -0.0061 -0.0003 21 FE1 3d1+ 0.1537 0.0390 0.0326 -0.0018 -0.2227 -0.0588 0.0259 0.0433 0.0312 0.0139 22 FE1 3d1+ -0.4296 0.7432 -1.6962 1.2888 1.8753 0.3675 0.1198 -0.3856 -0.2842 0.1743 23 FE1 3d2+ 0.0202 0.0026 -0.0307 0.0044 0.0670 0.0296 -0.0190 -0.0045 -0.0075 0.0023 24 FE1 3d2+ -0.1153 -0.0231 0.1579 -0.0357 -0.3775 -0.1846 0.1359 0.0241 0.0433 -0.0281 25 FE1 3d2+ 0.1362 0.0348 0.0668 -0.3255 2.5048 0.9321 -0.9481 -0.2799 -0.2200 0.2511 26 FE1 4f0 -0.0089 0.0356 -0.0230 -0.0389 -0.0023 0.0065 0.0164 -0.0090 -0.0223 -0.0150 27 FE1 4f1+ 0.0148 -0.0088 0.0436 -0.0333 -0.0072 -0.0012 -0.0117 0.0031 0.0036 0.0054 28 FE1 4f2+ 0.0124 0.0012 -0.0648 0.0384 -0.0024 -0.0010 0.0147 -0.0015 -0.0046 0.0002 29 FE1 4f3+ -0.0206 0.0494 -0.0299 -0.0436 0.0000 -0.0106 -0.0191 0.0186 0.0174 -0.0027 30 FE2 1s 0.0100 0.0318 -0.0339 -0.0482 0.0007 -0.0186 -0.0035 0.0397 -0.0175 -0.0086 31 FE2 1s 0.0639 0.2029 -0.2177 -0.3107 0.0121 -0.1289 -0.0141 0.3685 -0.1428 0.0619 32 FE2 1s -0.0979 -0.3789 0.3931 0.5728 0.0137 0.2249 0.0675 -0.5842 0.3077 -0.0866 33 FE2 1s 0.6100 -0.3056 -0.0182 -0.2523 0.3679 0.1614 1.4575 1.0368 -1.3502 -0.2004 34 FE2 1s -1.2358 -0.0473 0.0641 0.8435 -2.7726 1.3675 -6.4960 -15.7940 -1.2281 -1.3013 35 FE2 1s 0.0184 -0.0510 -0.0180 0.0057 -0.1584 0.0941 -0.1357 -0.6516 -0.8721 0.3400 36 FE2 2px 0.0068 -0.0067 -0.0016 -0.0071 0.0045 -0.0099 0.0011 -0.0033 0.0019 -0.0013 37 FE2 2px -0.0972 0.1577 0.0346 0.1136 -0.0433 0.0622 -0.0044 0.0084 -0.0049 -0.0007 38 FE2 2px 0.1811 -0.3560 -0.0855 -0.2535 0.1021 -0.1363 0.0102 -0.0237 0.0158 0.0018 39 FE2 2px -0.7415 1.6301 -0.1245 1.4657 -0.6045 0.4535 0.1830 0.1370 -0.1351 -0.0165 40 FE2 2px -0.6465 0.4229 0.0562 0.3994 -0.4905 -0.0963 0.2165 0.0517 0.0173 -0.0499 41 FE2 2pz -0.0004 0.0001 0.0016 0.0022 0.0037 0.0006 0.0079 0.0273 0.0376 0.0681 42 FE2 2pz -0.0048 0.0608 -0.0582 -0.0781 -0.0414 -0.0143 -0.0601 -0.0749 -0.0917 -0.0381 43 FE2 2pz 0.0100 -0.1739 0.1630 0.2260 0.1051 0.0533 0.1679 0.1772 0.2711 0.1505 44 FE2 2pz 0.2824 0.5446 -0.6503 -1.0549 -0.6208 -0.1678 -0.2604 -1.3429 -3.0737 -0.9076 45 FE2 2pz -0.1975 0.1170 -0.1708 -0.1106 -0.7879 0.1559 -1.6556 -3.3491 -1.6413 1.0958 46 FE2 3d0 -0.0016 0.0059 -0.0065 -0.0084 0.0054 -0.0200 -0.0114 0.0386 -0.0408 -0.0028 47 FE2 3d0 0.0425 -0.0784 0.0373 0.0491 -0.0506 0.1349 0.0806 -0.2637 0.1839 0.0266 48 FE2 3d0 0.0127 0.7631 -0.4461 -0.7860 0.1030 -1.3778 -0.2431 2.3899 -4.0403 -0.4190 49 FE2 3d1+ -0.0524 0.0316 0.0058 0.0275 0.0151 -0.0100 0.0085 -0.0112 0.0004 0.0032 50 FE2 3d1+ 0.2805 -0.1165 -0.0557 -0.0809 -0.1053 0.0575 -0.0251 0.0512 -0.0003 -0.0193 51 FE2 3d1+ -0.6541 1.8907 0.1967 1.2405 0.8899 -0.7370 0.4243 -0.4979 0.0089 0.0810 52 FE2 3d2+ -0.0276 -0.0116 -0.0177 0.0067 -0.0188 0.0643 -0.0256 0.0259 -0.0095 -0.0038 53 FE2 3d2+ 0.1299 0.0999 0.0810 -0.0070 0.1116 -0.3798 0.1565 -0.1502 0.0550 0.0183 54 FE2 3d2+ 0.1298 -0.2118 -0.2275 0.2207 -1.2237 2.2842 -0.8884 0.9077 -0.3107 -0.1505 55 FE2 4f0 0.0038 -0.0371 0.0250 0.0374 0.0050 -0.0034 0.0044 0.0041 -0.0247 0.0129 56 FE2 4f1+ 0.0035 0.0333 0.0092 0.0197 0.0023 0.0069 -0.0006 0.0003 -0.0013 0.0022 57 FE2 4f2+ 0.0206 0.0564 0.0214 0.0199 -0.0136 0.0073 -0.0036 0.0013 0.0001 -0.0033 58 FE2 4f3+ -0.0018 0.0457 -0.0356 -0.0522 -0.0153 -0.0147 -0.0290 -0.0022 -0.0175 -0.0059 59 H1 1s 0.1348 -0.0598 0.1426 0.0597 0.1123 0.4187 0.0436 -0.0431 0.0000 0.0203 60 H1 1s -0.3770 0.1935 0.2902 0.0495 -0.2796 -0.1652 0.1697 -0.0349 0.0828 0.3619 61 H23 1s -0.0331 -0.2719 0.0791 0.1884 -0.0889 0.0082 0.6251 -0.2509 0.1436 -0.0720 62 H23 1s 0.1047 -0.0018 -0.3526 0.0845 0.0263 0.2575 -0.1509 0.1004 -0.1091 1.1358 63 O1 1s 0.0904 -0.9388 -0.4780 0.6910 0.1547 -0.3915 0.2159 -0.0127 -0.0250 -0.1115 64 O1 1s 0.2597 -2.2210 -1.2044 1.5583 0.3880 -0.7522 0.6916 -0.1296 -0.0414 -0.2319 65 O1 2px -0.0071 -0.0899 0.0993 0.1196 0.0269 0.1304 0.0591 -0.0237 -0.0001 0.0374 66 O1 2px -0.0105 0.6121 -0.3757 -0.7184 -0.1589 -0.6619 -0.3929 0.1447 -0.0176 -0.2490 67 O1 2px 0.2810 -0.4314 -0.4325 0.1507 0.2666 -0.3051 -0.0425 0.0016 -0.1253 -0.7033 68 O1 2pz -0.2852 -0.1001 0.0991 -0.0530 0.0181 0.0439 -0.0219 -0.0383 0.0605 0.0081 69 O1 2pz 0.8630 0.4614 -0.4693 0.3777 -0.1398 -0.1116 0.1031 0.1865 -0.2871 -0.0387 70 O1 2pz -2.4667 -0.3890 0.1041 0.9172 -2.3414 1.5280 -1.7821 -2.6743 2.3320 -0.2861 71 O1 3d0 -0.0329 0.0747 -0.0450 -0.0559 -0.0445 -0.0550 0.0037 0.0087 0.0047 0.0019 72 O1 3d1+ 0.0644 -0.0406 0.0572 -0.0754 0.0450 -0.0337 -0.0097 0.0240 0.0587 0.0018 73 O1 3d2+ -0.0363 0.0233 0.0209 0.0183 -0.0482 -0.0949 0.0118 0.0076 0.0101 0.0272 74 O23 1s 0.2753 -0.5683 1.5619 1.0287 0.1919 0.1782 -0.3680 0.2051 -0.0913 -0.2640 75 O23 1s 0.5874 -1.2433 3.6839 2.3125 0.3671 0.6472 -0.4792 0.2736 -0.1043 -0.6229 76 O23 2px -0.0111 0.1442 0.0325 -0.1305 -0.0169 0.0166 -0.1476 0.0692 -0.0178 -0.0521 77 O23 2px 0.1194 -0.8062 0.0081 0.7036 0.1600 0.2122 0.6630 -0.2989 0.0741 0.3212 78 O23 2px 0.2601 -0.7151 -1.4490 -0.0688 1.0739 2.6877 -1.1958 0.5770 -0.4813 0.8809 79 O23 2py -0.0531 0.1685 -0.1598 -0.1952 0.0033 -0.0634 -0.1649 0.0446 -0.0250 -0.0300 80 O23 2py 0.2655 -0.9051 1.0731 1.1140 -0.0848 0.2732 1.0257 -0.3298 0.1755 0.3059 81 O23 2py -0.2109 0.5327 0.0215 -0.1765 -0.8695 -1.4271 1.2414 -0.4802 0.3816 1.6835 82 O23 2pz 0.1522 0.1013 -0.0184 0.1718 0.0271 0.0234 0.0303 -0.1177 0.1008 0.0196 83 O23 2pz -0.3531 -0.5214 0.1601 -0.7753 -0.0698 -0.1454 -0.1425 0.4777 -0.4602 -0.0786 84 O23 2pz 1.0260 0.0379 0.4321 0.7612 1.2508 -0.0385 -3.2709 -7.6634 4.9512 0.1107 85 O23 3d2- 0.0234 -0.1086 -0.1709 0.0179 0.0763 0.0987 -0.0914 0.0404 -0.0323 0.0622 86 O23 3d1- 0.0999 -0.1087 0.0561 -0.1051 -0.0943 0.0238 0.0032 -0.0421 -0.0840 -0.0102 87 O23 3d0 -0.0317 0.1331 -0.0979 -0.1406 -0.0032 0.0314 -0.0539 0.0257 -0.0110 0.0200 88 O23 3d1+ 0.0221 0.0708 -0.0308 0.0469 0.1743 -0.0653 0.0122 -0.1037 -0.0552 0.0151 89 O23 3d2+ -0.0014 -0.1627 -0.2618 0.0259 0.0628 0.0830 0.0104 0.0004 -0.0220 -0.0275 90 N12 1s -0.0280 0.0505 -0.0561 0.0066 0.0192 -0.0219 0.0704 0.1961 0.1117 -0.6326 91 N12 2px 0.2140 -0.0214 -0.4483 0.4222 -0.4127 -0.2559 0.0590 0.0419 0.0383 0.0048 92 N12 2px 0.4350 -0.1114 0.0205 0.0282 -1.1238 -0.5754 -0.3011 -0.2216 0.3457 -0.1188 93 N12 2py -0.0593 -0.0698 0.0779 0.0690 0.3033 -0.0541 -0.2790 0.0280 0.0435 -0.1059 94 N12 2py -0.1824 0.0598 0.0026 -0.0375 0.8414 0.1097 -1.2696 -0.6904 0.2846 0.1838 95 N12 2pz -0.0788 0.0871 0.1162 -0.2774 -0.0465 0.1915 0.4894 0.0981 -0.1888 -0.1637 96 N12 2pz -0.0264 -0.1759 0.5696 -0.3434 -0.4512 0.4919 0.7168 -0.4871 -0.4473 0.7056 97 N3 1s 0.0189 -0.0086 0.0361 -0.0497 -0.0065 0.0022 0.0016 0.0886 0.0517 -0.2628 98 N3 2px 0.0912 0.1652 -0.0955 -0.1129 0.2755 0.0341 0.2281 0.0582 0.0406 -0.1607 99 N3 2px 0.1243 0.0784 0.0578 -0.1336 0.4869 0.1614 0.3943 0.2181 -0.1895 0.2963 100 N3 2pz 0.0648 0.0432 0.0399 -0.0961 0.1008 0.0484 0.0615 0.1231 0.0035 -0.1834 101 N3 2pz -0.0266 0.1621 -0.3318 0.2824 0.4274 0.1133 0.5002 -0.5383 -0.3165 0.5662 102 N45 1s 0.0113 -0.0088 -0.0175 -0.0525 -0.0357 -0.0386 -0.0588 -0.1968 -0.1096 -0.5501 103 N45 2px -0.4686 -0.4432 -0.0110 -0.1671 0.2517 -0.4457 0.1081 -0.0823 -0.0462 0.0110 104 N45 2px -0.7212 0.2141 0.0539 0.0579 0.5397 -0.9424 0.3603 0.3156 -0.2709 0.0480 105 N45 2py 0.1661 -0.0865 0.1520 0.2035 -0.1408 0.1333 -0.0809 0.1761 -0.0511 -0.0675 106 N45 2py 0.3079 -0.0232 -0.0368 -0.0088 -0.3553 0.4627 -0.2225 1.2525 -0.7450 0.0902 107 N45 2pz -0.1399 -0.2891 0.1646 0.1284 0.0213 -0.0850 -0.0081 0.3942 -0.2301 0.1664 108 N45 2pz -0.1568 -0.3900 0.0227 -0.1476 -0.2705 -0.2891 -0.4503 -0.0356 -0.7107 -0.6885 109 N6 1s -0.0305 0.0466 -0.0069 0.0199 -0.0152 0.0362 -0.0387 -0.0971 -0.0536 -0.2651 110 N6 2px 0.0095 -0.1956 -0.1221 -0.2567 -0.1245 0.0269 0.0335 -0.0157 0.0688 0.0068 111 N6 2px -0.0690 -0.0692 -0.0119 0.0697 -0.3185 0.5140 -0.1549 -0.4326 0.2942 -0.0454 112 N6 2pz 0.0471 0.1849 0.1162 0.2532 0.1701 -0.1403 0.0176 0.1004 -0.1341 0.1073 113 N6 2pz -0.1066 0.5621 0.1269 0.3683 0.3291 -0.3133 -0.1752 -0.1253 -0.3661 -0.3417 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0008 0.0010 0.0073 -0.0033 -0.0117 0.0003 0.0051 0.0011 -0.0046 0.0139 2 FE1 1s -0.0433 -0.0210 -0.1369 0.0726 0.0087 0.0085 -0.0268 -0.0101 0.0393 -0.0507 3 FE1 1s 0.0825 0.0383 0.2591 -0.1396 -0.0068 -0.0098 0.0682 0.0268 -0.0900 0.1259 4 FE1 1s -0.2841 -0.0215 -0.5478 0.2933 -0.6789 0.0465 -0.5819 -0.0785 1.0605 -0.4937 5 FE1 1s 1.2832 0.2548 5.6317 -2.4624 0.5147 -2.5551 -0.7262 -1.3874 -4.7349 1.2001 6 FE1 1s -0.0029 -0.1070 0.0568 0.0645 0.4229 -0.2204 -0.0207 -0.1826 -0.3422 -0.0966 7 FE1 2px 0.0196 0.0099 0.0031 0.0337 -0.0136 -0.0443 0.0300 -0.0344 -0.0017 0.0926 8 FE1 2px 0.0033 -0.0044 -0.0028 -0.0118 -0.0020 -0.0032 0.0041 -0.0037 -0.0014 0.0217 9 FE1 2px 0.0060 0.0170 0.0124 0.0729 -0.0095 -0.0443 0.0344 -0.0367 0.0063 0.0640 10 FE1 2px 0.2832 -0.2339 -0.1484 -0.6370 -0.1020 -0.1190 -0.0900 0.1979 -0.0601 -0.3414 11 FE1 2px -0.5357 0.0807 0.0874 0.1136 0.1323 0.2670 -0.1254 0.2384 0.1127 -0.1007 12 FE1 2pz 0.0035 0.0025 0.0304 -0.0139 -0.0656 -0.0004 -0.0020 -0.0096 -0.0452 -0.0012 13 FE1 2pz -0.0007 0.0062 0.0049 -0.0025 0.0000 0.0093 0.0112 0.0012 -0.0106 0.0027 14 FE1 2pz 0.0069 -0.0162 0.0163 -0.0081 -0.0774 -0.0325 -0.0417 -0.0171 -0.0284 -0.0097 15 FE1 2pz -0.1267 0.2616 -0.1597 0.1531 0.7250 0.2588 0.4363 0.0399 -0.1892 -0.1512 16 FE1 2pz -0.0394 0.2250 -0.6025 0.0650 -0.9794 0.9793 0.6237 0.6661 0.8334 0.2752 17 FE1 3d0 0.0010 0.0017 0.0084 -0.0071 -0.0031 0.0029 -0.0026 0.0026 0.0068 0.0016 18 FE1 3d0 0.0004 -0.0053 -0.0344 0.0367 0.0038 -0.0467 -0.0105 -0.0297 -0.0643 -0.0264 19 FE1 3d0 -0.2545 -0.3624 -0.4931 -0.0139 0.1854 1.3416 0.7961 0.7062 1.7039 0.5945 20 FE1 3d1+ -0.0229 -0.0001 0.0021 0.0057 0.0020 0.0009 0.0030 0.0039 0.0015 -0.0062 21 FE1 3d1+ 0.1585 -0.0052 -0.0079 -0.0240 -0.0221 -0.0150 -0.0435 -0.0574 -0.0233 0.0743 22 FE1 3d1+ -0.4089 -0.3480 0.1724 0.3937 0.0445 -0.3835 0.0248 0.9506 -0.0345 0.4213 23 FE1 3d2+ 0.0172 0.0056 -0.0051 0.0053 -0.0009 -0.0086 0.0016 -0.0004 -0.0014 0.0064 24 FE1 3d2+ -0.1204 -0.0093 0.0252 -0.0201 0.0100 0.0578 0.0282 -0.0253 0.0239 -0.0687 25 FE1 3d2+ 0.4118 -0.2188 -0.1157 -0.2432 0.1395 -0.0350 -0.6472 1.3415 -0.2099 0.1489 26 FE1 4f0 0.0013 0.0016 0.0043 -0.0015 -0.0108 -0.0049 -0.0046 -0.0014 -0.0039 0.0011 27 FE1 4f1+ 0.0150 -0.0144 -0.0006 -0.0170 -0.0014 -0.0018 -0.0055 0.0089 -0.0019 0.0079 28 FE1 4f2+ -0.0044 -0.0090 0.0048 0.0055 0.0004 -0.0005 0.0076 0.0049 0.0028 -0.0034 29 FE1 4f3+ -0.0001 -0.0033 0.0008 -0.0014 0.0034 0.0022 0.0031 0.0031 0.0034 0.0046 30 FE2 1s 0.0011 0.0021 0.0012 -0.0022 -0.0214 0.0078 0.0081 0.0076 0.0000 0.0028 31 FE2 1s 0.0030 0.0076 0.0795 -0.0342 0.0491 -0.0519 -0.0512 -0.0262 0.0027 -0.0019 32 FE2 1s -0.0062 -0.0173 -0.1571 0.0678 -0.0881 0.1137 0.1211 0.0592 -0.0179 0.0103 33 FE2 1s 0.0991 0.1643 0.6774 -0.2347 -0.5922 -0.8472 -0.9796 -0.4518 -0.4962 -0.2547 34 FE2 1s -1.0193 -0.0577 -4.8306 1.8574 -2.3470 3.0603 1.0114 1.7556 4.3472 -0.4624 35 FE2 1s -0.0740 0.0638 -0.3207 0.1164 0.2159 0.1182 0.0026 0.1013 0.4360 -0.0872 36 FE2 2px 0.0244 0.0200 -0.0079 0.0142 -0.0068 -0.0283 0.0300 0.0162 -0.0073 -0.0337 37 FE2 2px -0.0027 -0.0093 0.0073 0.0095 -0.0024 -0.0007 0.0067 0.0030 -0.0027 -0.0119 38 FE2 2px 0.0348 0.0392 -0.0287 -0.0142 -0.0029 -0.0357 0.0230 0.0144 -0.0008 -0.0138 39 FE2 2px -0.1759 -0.3122 0.2645 0.2593 -0.0362 0.0547 0.1777 -0.1258 0.0871 0.0008 40 FE2 2px -0.1011 0.2149 -0.1700 -0.2056 -0.0070 -0.0719 -0.0057 -0.2646 -0.1490 0.1059 41 FE2 2pz -0.0025 -0.0071 -0.0176 0.0166 0.0812 -0.0190 0.0036 -0.0241 -0.0588 -0.0248 42 FE2 2pz -0.0007 0.0040 0.0048 -0.0019 0.0124 -0.0114 -0.0088 -0.0068 -0.0087 -0.0106 43 FE2 2pz -0.0003 -0.0181 -0.0327 0.0245 0.0645 0.0106 0.0349 -0.0107 -0.0619 -0.0015 44 FE2 2pz 0.0313 0.2650 0.2755 -0.1459 -0.7488 -0.2495 -0.3956 -0.0157 0.0193 -0.0906 45 FE2 2pz -0.3620 0.0409 -1.3599 0.6247 0.3068 0.2395 -0.3438 0.1604 1.4882 -0.5235 46 FE2 3d0 -0.0015 0.0005 -0.0050 0.0015 -0.0082 0.0006 0.0001 -0.0008 -0.0063 -0.0011 47 FE2 3d0 0.0051 0.0006 0.0141 -0.0038 0.0364 -0.0010 -0.0033 0.0066 0.0809 -0.0027 48 FE2 3d0 0.1650 0.2658 0.6947 -0.2801 0.0041 -0.2585 0.1767 -0.2457 -2.4960 0.1767 49 FE2 3d1+ 0.0125 -0.0054 0.0081 0.0188 0.0016 0.0043 -0.0055 0.0076 -0.0037 0.0008 50 FE2 3d1+ -0.0923 0.0188 -0.0398 -0.1050 -0.0072 -0.0052 0.0302 -0.0732 0.0234 -0.0128 51 FE2 3d1+ -0.0515 0.2195 0.1085 0.7606 0.0634 -0.4025 0.0165 0.9297 -0.0030 0.4301 52 FE2 3d2+ 0.0112 0.0034 0.0070 0.0123 -0.0011 0.0049 -0.0013 0.0008 -0.0028 -0.0048 53 FE2 3d2+ -0.0780 -0.0068 -0.0434 -0.0635 0.0052 -0.0436 0.0195 0.0141 0.0182 0.0350 54 FE2 3d2+ 0.2095 -0.3318 0.3431 -0.0020 -0.0082 0.9172 -0.4586 -1.0675 -0.1117 -0.2935 55 FE2 4f0 0.0005 0.0004 -0.0002 -0.0008 0.0054 -0.0011 0.0008 -0.0013 -0.0028 -0.0006 56 FE2 4f1+ 0.0020 -0.0161 0.0079 0.0017 0.0008 0.0088 -0.0004 -0.0076 0.0000 -0.0037 57 FE2 4f2+ -0.0068 0.0099 0.0012 0.0092 0.0022 0.0010 -0.0046 0.0071 -0.0009 0.0012 58 FE2 4f3+ -0.0005 0.0009 -0.0014 0.0002 0.0020 0.0026 0.0039 0.0009 -0.0068 0.0009 59 H1 1s 0.3768 -0.1368 0.0915 0.0299 -0.2431 -0.2129 0.1623 -0.0528 0.0791 -0.1203 60 H1 1s -1.4980 0.6141 -0.4321 -0.0469 1.2704 1.1110 -0.9978 0.2608 -0.4647 0.7113 61 H23 1s -0.3492 0.1773 0.0397 -0.0981 -0.2448 0.0572 -0.4899 -0.0084 -0.0426 0.1090 62 H23 1s 1.4465 -0.7392 -0.3078 0.5078 1.2881 -0.5044 2.6556 -0.0247 0.3585 -0.7296 63 O1 1s -0.0214 -0.0061 0.0136 0.0085 -0.0217 -0.0575 0.3027 0.0015 -0.0443 0.0974 64 O1 1s 0.1281 -0.1167 0.0801 0.0403 -0.2373 -0.3727 0.9712 -0.0694 -0.0123 0.1633 65 O1 2px 0.0403 -0.0158 0.0053 0.0115 0.0099 0.0128 0.0065 0.0039 -0.0118 0.0134 66 O1 2px -0.0940 0.0096 0.0165 -0.0702 -0.1716 -0.1340 0.0278 -0.0377 0.1050 -0.1430 67 O1 2px 1.6323 -0.7376 0.5053 0.0406 -1.4035 -1.1935 1.4828 -0.2286 0.4280 -0.5930 68 O1 2pz 0.0162 -0.0021 -0.0236 -0.0072 -0.0056 -0.0060 -0.0014 0.0278 -0.0134 -0.0300 69 O1 2pz -0.0811 0.0067 0.1673 0.0511 0.0436 0.0356 0.0216 -0.1661 0.1486 0.2349 70 O1 2pz -0.1856 -0.2722 -1.1222 0.4976 -0.3132 1.0976 0.4305 -0.1726 1.3273 -0.8615 71 O1 3d0 0.0186 0.0305 -0.0072 0.0284 -0.0019 -0.0281 0.0246 -0.0067 0.0059 0.0030 72 O1 3d1+ -0.0078 -0.0018 0.0000 0.0028 0.0057 0.0092 -0.0060 -0.0040 -0.0059 -0.0052 73 O1 3d2+ 0.0076 0.0179 -0.0095 0.0166 0.0241 -0.0024 0.0055 0.0010 -0.0034 0.0024 74 O23 1s 0.0268 0.0195 0.0767 -0.0961 0.0535 0.3731 0.0234 0.1285 -0.2236 0.0898 75 O23 1s -0.0953 0.1669 0.2208 -0.2881 -0.0334 1.0123 -0.4276 0.3361 -0.6090 0.2993 76 O23 2px -0.0172 0.0376 0.0001 0.0076 -0.0073 0.0088 -0.0278 0.0003 0.0019 -0.0084 77 O23 2px 0.1043 -0.2419 -0.0020 -0.0525 0.1211 -0.0093 0.2312 0.0062 -0.0051 0.0034 78 O23 2px 1.3187 -0.5220 -0.1019 0.3958 0.6244 -0.2635 0.9583 0.0281 0.2242 -0.7670 79 O23 2py 0.0485 -0.0507 0.0132 -0.0002 -0.0188 -0.0174 -0.0318 -0.0058 0.0105 0.0064 80 O23 2py -0.1226 0.1935 -0.0972 0.0509 0.2241 0.0422 0.3737 0.0238 -0.0233 -0.1052 81 O23 2py 1.0301 -0.6826 -0.4270 0.5451 1.1556 -1.0950 2.4483 -0.2895 0.7043 -0.7074 82 O23 2pz -0.0223 -0.0103 -0.0347 0.0398 -0.0099 -0.0043 -0.0051 -0.0301 -0.0130 0.0145 83 O23 2pz 0.1219 0.0596 0.2190 -0.2740 0.0828 0.0217 0.0129 0.2208 0.1745 -0.0849 84 O23 2pz -0.7302 -0.4972 -2.8007 1.1221 -0.3608 1.2037 0.3806 1.3906 3.0071 0.4788 85 O23 3d2- 0.0033 -0.0441 -0.0080 -0.0049 0.0421 0.0015 0.0231 -0.0020 0.0009 -0.0056 86 O23 3d1- -0.0099 0.0090 0.0081 -0.0013 -0.0002 0.0334 -0.0024 -0.0306 0.0210 -0.0140 87 O23 3d0 -0.0223 -0.0355 0.0018 -0.0246 0.0123 0.0220 -0.0329 0.0044 -0.0014 -0.0023 88 O23 3d1+ -0.0011 0.0016 -0.0126 0.0052 0.0022 -0.0284 -0.0074 0.0633 0.0016 0.0212 89 O23 3d2+ 0.0247 -0.0285 0.0157 -0.0045 -0.0308 -0.0066 0.0018 -0.0007 -0.0005 0.0053 90 N12 1s 0.6059 -0.1285 -1.0034 0.1160 0.1505 0.0421 -0.4112 -0.0920 0.0239 -0.0793 91 N12 2px 0.0662 -0.2503 0.0237 -0.1706 -0.0246 0.0444 -0.1993 0.4488 -0.1218 -0.5387 92 N12 2px -0.1213 0.4932 -0.2676 0.2874 0.0844 0.1704 0.5171 -1.3168 0.5155 1.1937 93 N12 2py -0.0170 0.2819 -0.1759 0.2105 -0.0647 -0.1319 -0.0822 -0.4335 -0.0714 -0.0988 94 N12 2py 0.1383 -0.6234 -0.0640 -0.3190 0.2822 0.4557 0.1993 1.3950 0.4901 0.2676 95 N12 2pz 0.1076 -0.2302 -0.0953 -0.1052 0.2267 0.2133 0.1965 0.2513 0.1853 0.4717 96 N12 2pz -0.0242 0.4208 -0.2419 0.3611 -0.3981 -0.7998 -0.7669 -0.9501 -0.6761 -1.4655 97 N3 1s -0.6219 -0.5656 -0.0998 0.3723 -0.1101 -0.3037 0.0873 0.0506 -0.0045 -0.0320 98 N3 2px -0.1277 0.2129 0.0346 0.0295 0.0988 0.2871 0.1822 -0.0060 0.1367 -0.2984 99 N3 2px 0.4149 -0.3406 0.0637 -0.1898 -0.2876 -0.7933 -0.5443 0.0719 -0.5531 0.6363 100 N3 2pz -0.1452 -0.0045 0.0144 0.0721 0.0291 0.1044 0.1430 -0.0041 0.0577 -0.1287 101 N3 2pz -0.0296 -0.1061 -0.1721 0.1579 -0.0153 -0.5065 -0.4654 0.0806 -0.2311 0.1409 102 N45 1s 0.3392 0.0029 0.8049 0.4765 0.6645 -0.2769 -0.4332 0.0074 0.0982 -0.0083 103 N45 2px 0.0296 -0.2847 0.1071 -0.1521 0.0180 0.1734 -0.1659 -0.3873 0.2297 0.0342 104 N45 2px -0.0628 0.5709 -0.0502 0.4266 0.0997 -0.6172 0.3574 1.1761 -0.7662 0.0234 105 N45 2py -0.0208 0.3309 0.0158 0.1672 0.0553 -0.2975 -0.0955 0.3085 0.2796 0.0088 106 N45 2py 0.1811 -0.6162 0.3389 -0.3362 0.0693 0.6634 0.0772 -1.0501 -1.0946 -0.0892 107 N45 2pz -0.0950 0.2264 -0.1280 -0.0394 -0.2092 -0.1878 -0.1707 0.1241 0.5366 0.0177 108 N45 2pz 0.1395 -0.3042 0.1114 -0.1332 0.0663 0.6047 0.6091 -0.3629 -1.8638 0.0158 109 N6 1s -0.2435 0.0183 -0.0558 -0.7561 0.2930 -0.4363 0.0871 -0.1829 0.0663 -0.0776 110 N6 2px 0.0033 0.1360 -0.0509 0.1227 -0.0207 0.0155 0.0469 0.0873 -0.1357 0.0880 111 N6 2px 0.0350 -0.2931 0.0655 -0.0178 -0.0681 0.1762 -0.1428 -0.1644 0.5703 -0.2313 112 N6 2pz 0.0567 -0.2031 0.0921 0.0267 -0.1084 0.1106 -0.1296 -0.1114 0.2232 -0.0958 113 N6 2pz -0.0525 0.3347 -0.1164 0.1576 0.0574 -0.1366 0.3835 0.4418 -0.8213 0.3330 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0079 -0.0513 0.0029 -0.0070 0.0000 -0.0088 -0.0205 0.0241 0.5412 -1.6254 2 FE1 1s -0.0088 0.0450 0.0027 -0.0289 -0.0275 -0.0171 -0.0189 0.0210 0.5450 -1.6932 3 FE1 1s 0.0280 -0.1570 -0.0030 0.0550 0.0509 0.0190 0.0093 -0.0091 -0.3276 1.0973 4 FE1 1s -0.3832 1.4076 0.0060 -0.1956 -0.1458 0.0013 -0.0040 -0.1343 0.2455 -1.0574 5 FE1 1s 0.0246 -0.1481 0.2706 -1.5744 -0.0648 -0.3062 0.3403 1.4176 0.2555 0.0191 6 FE1 1s 0.0204 -0.0264 0.0453 -0.1506 0.0784 0.0383 0.0823 0.1254 0.0146 -0.3284 7 FE1 2px 0.0192 -0.0067 0.3941 0.0684 -0.6119 0.9845 0.1843 0.0855 0.0013 -0.0024 8 FE1 2px 0.0116 -0.0035 0.2663 0.0466 -0.4215 0.6795 0.1318 0.0687 0.0009 -0.0020 9 FE1 2px -0.0091 0.0030 -0.1496 -0.0267 0.2526 -0.4100 -0.0835 -0.0627 -0.0004 0.0018 10 FE1 2px 0.0221 -0.1266 -0.1515 -0.0103 -0.1809 0.3162 0.7389 0.2859 -0.0054 0.0010 11 FE1 2px -0.0763 0.3009 0.5327 0.1482 0.0475 -0.0071 -1.5463 3.1492 -0.0396 0.0626 12 FE1 2pz 0.0015 0.0268 -0.0045 0.7615 0.8563 0.4795 0.0195 -0.0419 -0.0064 0.0094 13 FE1 2pz 0.0017 0.0077 -0.0028 0.5255 0.5957 0.3342 0.0140 -0.0328 -0.0096 0.0192 14 FE1 2pz -0.0034 0.0164 0.0021 -0.3245 -0.3666 -0.2068 -0.0090 0.0275 0.0159 -0.0492 15 FE1 2pz 0.1262 -0.2838 -0.0592 0.6879 0.3326 0.1908 0.0437 -0.0599 0.0660 0.4991 16 FE1 2pz 0.1727 -0.8622 -0.1172 0.4374 -0.2033 -0.0988 -0.2245 -0.4913 -0.1489 0.4711 17 FE1 3d0 -0.0019 0.0025 -0.0006 0.0041 0.0017 0.0012 0.0011 -0.0010 0.0035 0.0092 18 FE1 3d0 0.0200 -0.0491 0.0090 -0.0479 0.0101 0.0042 -0.0074 0.0110 -0.0361 -0.0477 19 FE1 3d0 -0.3899 1.0768 -0.0178 -0.0910 -0.1959 -0.0545 0.0279 -0.2417 -0.0257 -0.3556 20 FE1 3d1+ 0.0015 0.0028 -0.0021 -0.0001 -0.0001 0.0010 -0.0047 0.0030 0.0001 -0.0002 21 FE1 3d1+ -0.0181 -0.0327 0.0226 0.0010 -0.0012 -0.0042 0.0140 -0.0211 -0.0008 0.0020 22 FE1 3d1+ 0.4077 0.1048 -0.0045 -0.0021 0.0768 -0.1409 0.1262 -0.6011 0.0068 -0.0117 23 FE1 3d2+ 0.0041 -0.0007 -0.0002 0.0000 -0.0001 0.0005 -0.0006 -0.0036 0.0000 -0.0002 24 FE1 3d2+ -0.0369 0.0130 -0.0089 -0.0017 0.0010 -0.0029 0.0097 0.0134 0.0006 0.0004 25 FE1 3d2+ 0.5175 0.0966 0.1952 0.0636 -0.0356 0.1049 -0.4454 0.7141 -0.0126 0.0036 26 FE1 4f0 0.0002 0.0003 -0.0009 0.0065 -0.0003 -0.0010 -0.0005 0.0007 0.0053 0.0007 27 FE1 4f1+ 0.0000 -0.0016 -0.0035 -0.0005 -0.0001 0.0000 0.0033 -0.0006 -0.0001 0.0002 28 FE1 4f2+ -0.0004 0.0034 0.0020 0.0005 0.0010 -0.0019 -0.0021 0.0045 0.0000 0.0000 29 FE1 4f3+ 0.0001 -0.0022 0.0002 -0.0020 -0.0023 -0.0015 -0.0009 0.0001 0.0017 -0.0035 30 FE2 1s 0.0102 -0.0510 -0.0033 0.0168 -0.0039 -0.0033 -0.0060 0.0200 1.6317 0.5503 31 FE2 1s -0.0157 0.0223 -0.0094 0.0437 -0.0238 -0.0149 -0.0034 0.0185 1.6893 0.5879 32 FE2 1s 0.0455 -0.1052 0.0147 -0.0717 0.0377 0.0226 -0.0009 -0.0091 -1.0771 -0.4004 33 FE2 1s -0.2550 1.1490 -0.0343 0.2140 -0.0415 -0.0326 0.0601 0.0743 1.0099 0.4207 34 FE2 1s -0.1067 0.4287 -0.3292 1.6627 -0.3177 0.0339 -0.3992 -1.3291 -0.7334 0.2152 35 FE2 1s 0.0295 -0.1442 -0.0354 0.1116 0.0399 0.0398 0.0049 -0.2129 0.0758 0.2863 36 FE2 2px -0.1162 -0.0217 1.1413 0.1370 0.1032 -0.4095 0.1203 -0.1658 0.0023 0.0004 37 FE2 2px -0.0390 -0.0076 0.7836 0.0929 0.0736 -0.2862 0.0849 -0.1298 0.0018 0.0003 38 FE2 2px -0.0620 -0.0109 -0.4650 -0.0532 -0.0491 0.1805 -0.0498 0.1079 -0.0016 -0.0001 39 FE2 2px 0.5243 0.1132 0.2069 0.0052 0.1513 -0.3564 0.6559 -0.4457 0.0094 -0.0048 40 FE2 2px 0.1362 0.0232 0.1306 -0.0742 -0.2175 0.3737 -2.2295 -2.7495 0.0276 -0.0395 41 FE2 2pz 0.0162 -0.0068 -0.1948 0.9688 -0.6455 -0.3842 -0.0250 -0.0158 0.0023 0.0001 42 FE2 2pz 0.0058 0.0017 -0.1364 0.6737 -0.4532 -0.2693 -0.0182 -0.0122 0.0144 0.0034 43 FE2 2pz 0.0075 -0.0149 0.0860 -0.4219 0.2849 0.1684 0.0125 0.0110 -0.0438 -0.0163 44 FE2 2pz -0.0390 0.2185 -0.1323 0.7860 -0.2069 -0.1322 0.0121 -0.0201 0.3353 0.3562 45 FE2 2pz -0.2026 0.7284 -0.0885 0.3694 0.0771 0.1339 -0.1037 -0.6108 0.0288 0.3827 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0013 0.0006 0.0000 0.0009 -0.0053 -0.0084 47 FE2 3d0 0.0008 -0.0456 -0.0026 0.0424 0.0155 0.0116 -0.0053 -0.0071 0.0169 0.0576 48 FE2 3d0 0.0811 0.6990 -0.0515 0.1075 -0.0892 -0.1383 0.1609 0.1289 0.2719 0.2481 49 FE2 3d1+ -0.0058 -0.0011 0.0013 0.0002 -0.0014 0.0026 0.0021 -0.0011 0.0000 -0.0001 50 FE2 3d1+ 0.0399 0.0061 -0.0172 -0.0032 0.0102 -0.0174 -0.0071 -0.0099 0.0001 0.0001 51 FE2 3d1+ 0.4729 0.1939 0.1219 0.0083 0.0445 -0.0807 -0.3828 -0.5665 0.0048 -0.0107 52 FE2 3d2+ -0.0037 -0.0007 0.0006 0.0000 0.0000 -0.0006 0.0011 0.0018 0.0000 0.0001 53 FE2 3d2+ 0.0228 0.0086 -0.0105 -0.0006 0.0027 -0.0005 -0.0045 -0.0091 -0.0002 -0.0004 54 FE2 3d2+ 0.2505 -0.0922 0.1677 -0.0201 -0.0524 0.0407 -0.5158 -0.6729 0.0094 -0.0050 55 FE2 4f0 0.0013 -0.0011 0.0008 0.0055 0.0019 0.0003 0.0009 -0.0004 -0.0026 0.0047 56 FE2 4f1+ -0.0025 -0.0004 -0.0028 0.0013 0.0000 -0.0024 0.0024 0.0001 0.0001 0.0001 57 FE2 4f2+ 0.0031 0.0002 0.0005 -0.0011 0.0020 -0.0017 0.0017 0.0032 0.0002 0.0000 58 FE2 4f3+ 0.0010 -0.0024 0.0002 0.0019 -0.0015 -0.0011 -0.0003 0.0003 0.0039 0.0005 59 H1 1s 0.0456 0.2669 0.0067 0.0017 -0.0225 -0.0142 0.0585 0.0051 0.0032 -0.0022 60 H1 1s -0.2257 -1.6654 0.2860 0.0261 0.0724 0.2320 -1.0339 0.0545 -0.1409 0.0764 61 H23 1s -0.2011 0.3658 -0.0189 0.0005 -0.0398 -0.0184 -0.0318 -0.0273 0.0055 -0.0017 62 H23 1s 1.2052 -2.4606 -0.1931 -0.0615 0.3806 0.0048 0.8324 0.0868 -0.2683 0.1245 63 O1 1s -0.1611 0.0869 -0.0717 -0.0114 0.0203 -0.0274 0.1709 -0.0180 -0.0437 0.0234 64 O1 1s -0.4517 0.4303 -0.2863 -0.0467 0.1116 -0.1032 0.6214 -0.0498 -0.1202 0.0654 65 O1 2px -0.0063 -0.0204 0.0272 0.0043 -0.0117 0.0076 -0.0016 0.0022 -0.0137 0.0068 66 O1 2px 0.0571 0.2977 -0.1084 -0.0062 -0.0286 -0.0715 0.1067 -0.0113 0.1378 -0.0713 67 O1 2px 0.0471 1.6314 -0.6570 -0.0574 -0.0331 -0.4639 2.9654 -0.2365 0.1890 -0.1059 68 O1 2pz -0.0198 -0.0020 -0.0025 0.0049 0.0002 0.0026 0.0042 0.0021 -0.0043 -0.0088 69 O1 2pz 0.1416 0.0229 0.0401 0.0301 0.0352 -0.0757 -0.0169 -0.0276 0.0472 0.0994 70 O1 2pz -0.5984 0.0195 -0.0927 0.0900 -0.0706 0.0768 -0.1850 -1.7801 -0.1311 -0.2870 71 O1 3d0 -0.0117 0.0084 -0.0013 0.0010 -0.0089 -0.0050 -0.0033 0.0014 0.0018 -0.0015 72 O1 3d1+ -0.0035 0.0015 0.0027 -0.0052 0.0013 -0.0011 0.0010 0.0265 -0.0103 -0.0196 73 O1 3d2+ 0.0043 -0.0229 0.0042 -0.0005 0.0010 0.0028 0.0060 -0.0016 -0.0087 0.0044 74 O23 1s 0.1251 0.2139 0.0666 -0.0012 -0.0124 0.0245 -0.1230 -0.0139 -0.0892 0.0456 75 O23 1s 0.2327 0.8505 0.2808 -0.0005 -0.0121 0.1448 -0.4803 -0.0538 -0.2477 0.1320 76 O23 2px 0.0049 0.0149 0.0100 0.0011 -0.0011 0.0050 0.0319 -0.0059 0.0137 -0.0073 77 O23 2px 0.0357 -0.2190 -0.0164 -0.0128 0.0718 0.0267 -0.2065 0.0413 -0.1371 0.0731 78 O23 2px 1.1752 -1.5120 -0.5047 -0.0882 0.3570 -0.2151 2.8805 -0.2399 -0.1688 0.0561 79 O23 2py -0.0284 0.0248 0.0264 0.0037 -0.0011 0.0146 -0.0180 0.0051 0.0237 -0.0113 80 O23 2py 0.2689 -0.3859 -0.0810 -0.0322 0.1252 0.0056 0.2061 -0.0198 -0.2368 0.1176 81 O23 2py 0.5277 -2.3595 -0.3323 -0.0886 0.4643 -0.0074 1.5250 0.0153 -0.3006 0.1433 82 O23 2pz 0.0302 0.0084 0.0017 0.0102 0.0039 -0.0010 -0.0032 0.0011 -0.0084 -0.0169 83 O23 2pz -0.2188 -0.0678 -0.0539 0.0486 -0.0437 0.0720 0.0052 -0.0111 0.0928 0.1922 84 O23 2pz 0.3701 0.6269 0.0330 0.4004 -0.0010 0.0937 0.0458 1.2251 -0.3250 -0.4971 85 O23 3d2- 0.0043 -0.0395 -0.0124 -0.0022 0.0089 -0.0030 0.0088 0.0021 -0.0149 0.0074 86 O23 3d1- -0.0102 0.0011 -0.0047 0.0104 -0.0037 0.0059 0.0045 0.0141 0.0176 0.0346 87 O23 3d0 0.0076 0.0111 -0.0024 0.0021 -0.0173 -0.0104 0.0057 -0.0024 0.0040 -0.0030 88 O23 3d1+ 0.0108 0.0044 0.0079 0.0090 0.0079 -0.0130 -0.0030 0.0197 0.0097 0.0196 89 O23 3d2+ -0.0149 0.0157 -0.0160 -0.0006 0.0020 -0.0082 0.0312 -0.0021 0.0087 -0.0047 90 N12 1s -0.0345 0.0373 0.0117 -0.0215 -0.0220 -0.0170 -0.0600 0.1388 -0.0037 -0.0016 91 N12 2px 0.1692 0.0000 0.0510 0.0057 -0.0200 0.0458 -0.0933 0.0924 -0.0001 -0.0011 92 N12 2px -0.5574 0.0434 -0.2431 0.0129 0.0781 -0.1334 0.5846 -0.5377 0.0185 -0.0681 93 N12 2py -0.0321 -0.0866 -0.0109 -0.0037 0.0137 0.0013 0.0150 0.0281 0.0027 0.0003 94 N12 2py 0.1319 0.4274 0.0270 0.1082 -0.0361 0.0818 0.0052 -0.1940 0.0185 -0.1260 95 N12 2pz -0.0844 0.1028 0.0059 0.0249 0.0049 -0.0112 -0.0289 0.0077 0.0043 0.0110 96 N12 2pz 0.1963 -0.3955 -0.0586 -0.0342 0.0512 0.1306 0.2613 -0.1432 0.0036 -0.1247 97 N3 1s 0.0367 -0.0120 -0.0118 -0.0239 -0.0248 -0.0079 0.0448 -0.1524 -0.0013 0.0011 98 N3 2px 0.0011 0.1206 0.0139 -0.0033 -0.0295 0.0256 -0.0157 0.0283 -0.0001 -0.0036 99 N3 2px 0.0923 -0.4271 -0.0689 -0.0669 0.0258 -0.0509 0.2398 -0.2438 -0.0154 0.0795 100 N3 2pz 0.0179 0.0203 -0.0108 -0.0036 -0.0119 0.0038 0.0301 -0.0667 0.0014 0.0041 101 N3 2pz 0.0617 -0.0206 0.0886 0.0397 0.0998 -0.0187 -0.2448 0.3901 -0.0012 -0.0525 102 N45 1s 0.0425 0.0653 -0.0098 0.0261 -0.0159 0.0018 -0.0792 -0.1192 0.0182 -0.0023 103 N45 2px 0.5405 0.0557 0.0689 0.0014 0.0010 -0.0024 -0.0936 -0.0874 0.0033 -0.0020 104 N45 2px -1.2334 -0.0302 -0.2444 -0.0615 0.0486 -0.0456 0.6221 0.4428 0.0526 0.0391 105 N45 2py -0.0393 -0.0457 -0.0110 0.0046 0.0124 0.0015 0.0101 -0.0078 0.0028 -0.0046 106 N45 2py 0.1424 0.2184 0.0941 -0.1137 0.0060 -0.0433 0.0954 0.1100 0.1028 0.0732 107 N45 2pz 0.2664 -0.0218 0.0060 0.0342 0.0038 -0.0181 0.0286 0.0153 -0.0039 0.0090 108 N45 2pz -0.5670 0.1324 -0.0594 -0.0292 -0.1047 0.0501 -0.2124 -0.1364 -0.0388 -0.0790 109 N6 1s -0.0672 0.0352 0.0048 0.0188 -0.0015 -0.0134 0.0949 0.1329 0.0077 0.0017 110 N6 2px 0.2611 0.0887 0.0220 -0.0002 -0.0001 -0.0142 -0.0314 -0.0410 -0.0019 0.0009 111 N6 2px -0.5567 -0.2923 -0.0536 0.0649 0.0115 -0.0223 0.3249 0.2384 -0.0591 -0.0328 112 N6 2pz -0.3273 -0.1212 -0.0108 0.0147 -0.0168 0.0243 -0.0579 -0.0433 -0.0013 0.0048 113 N6 2pz 0.8082 0.3481 0.0402 0.0075 0.0458 -0.1580 0.3721 0.2925 -0.0234 -0.0383 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1712 0.0390 0.0696 2 FE1 1s 0.1816 0.0483 0.0905 3 FE1 1s -0.1136 -0.0456 -0.0844 4 FE1 1s 0.4969 0.1584 0.4115 5 FE1 1s -9.0457 1.6074 -6.7711 6 FE1 1s -0.9965 -0.2024 -5.0376 7 FE1 2px 0.0171 0.0018 0.0019 8 FE1 2px 0.0144 0.0013 0.0016 9 FE1 2px -0.0131 -0.0004 -0.0013 10 FE1 2px 0.0715 0.0203 0.0198 11 FE1 2px 0.2992 -0.1927 -0.0100 12 FE1 2pz 0.0576 -0.0148 0.0018 13 FE1 2pz 0.0452 -0.0127 0.0018 14 FE1 2pz -0.0377 0.0130 -0.0035 15 FE1 2pz 0.0786 -0.0008 0.1172 16 FE1 2pz 4.2233 -0.4367 3.7770 17 FE1 3d0 -0.0021 0.0002 -0.0008 18 FE1 3d0 0.0100 -0.0095 0.0019 19 FE1 3d0 0.1690 0.1620 0.2227 20 FE1 3d1+ 0.0002 -0.0003 0.0000 21 FE1 3d1+ -0.0027 0.0009 0.0011 22 FE1 3d1+ -0.0759 0.0441 -0.0090 23 FE1 3d2+ -0.0012 0.0001 -0.0006 24 FE1 3d2+ 0.0085 -0.0003 0.0031 25 FE1 3d2+ -0.0068 -0.0283 -0.0321 26 FE1 4f0 0.0013 -0.0010 -0.0002 27 FE1 4f1+ -0.0005 0.0003 0.0002 28 FE1 4f2+ 0.0004 -0.0002 -0.0001 29 FE1 4f3+ 0.0029 -0.0010 0.0007 30 FE2 1s -0.0655 0.0400 -0.0272 31 FE2 1s -0.0752 0.0518 -0.0400 32 FE2 1s 0.0525 -0.0522 0.0431 33 FE2 1s -0.4918 0.1937 -0.3475 34 FE2 1s 8.8653 0.3409 7.0859 35 FE2 1s 1.1527 -1.7244 4.7154 36 FE2 2px -0.0027 0.0054 0.0033 37 FE2 2px -0.0025 0.0048 0.0026 38 FE2 2px 0.0032 -0.0050 -0.0016 39 FE2 2px -0.0019 0.0567 0.0074 40 FE2 2px -0.3433 -0.0086 -0.0130 41 FE2 2pz 0.0330 0.0100 0.0063 42 FE2 2pz 0.0270 0.0074 0.0059 43 FE2 2pz -0.0265 -0.0050 -0.0091 44 FE2 2pz 0.0926 -0.0807 0.1181 45 FE2 2pz 4.2798 -0.2834 3.8394 46 FE2 3d0 0.0015 0.0000 0.0019 47 FE2 3d0 -0.0103 -0.0099 -0.0113 48 FE2 3d0 -0.0985 0.2158 -0.1117 49 FE2 3d1+ -0.0003 0.0007 -0.0004 50 FE2 3d1+ 0.0016 -0.0034 0.0024 51 FE2 3d1+ -0.0729 0.0239 -0.0089 52 FE2 3d2+ -0.0006 -0.0001 -0.0004 53 FE2 3d2+ 0.0036 0.0006 0.0022 54 FE2 3d2+ -0.0902 -0.0163 -0.0096 55 FE2 4f0 0.0011 0.0008 0.0001 56 FE2 4f1+ 0.0002 0.0003 0.0000 57 FE2 4f2+ 0.0006 0.0001 0.0001 58 FE2 4f3+ -0.0021 -0.0013 -0.0005 59 H1 1s 0.0031 0.0075 0.0005 60 H1 1s -0.0534 -0.1653 -0.0411 61 H23 1s 0.0035 0.0142 -0.0013 62 H23 1s 0.0158 -0.2163 -0.0318 63 O1 1s 0.0120 -0.0253 -0.0005 64 O1 1s 0.0402 -0.0410 0.0032 65 O1 2px -0.0026 0.0031 -0.0009 66 O1 2px 0.0223 0.0026 0.0111 67 O1 2px 0.0884 0.4896 0.1030 68 O1 2pz -0.0029 -0.0007 0.0031 69 O1 2pz 0.0285 0.0047 -0.0182 70 O1 2pz 0.3096 -0.0489 0.5823 71 O1 3d0 0.0001 -0.0014 -0.0004 72 O1 3d1+ 0.0042 0.0009 -0.0022 73 O1 3d2+ -0.0006 -0.0014 -0.0009 74 O23 1s -0.0031 -0.0689 -0.0148 75 O23 1s -0.0040 -0.1486 -0.0370 76 O23 2px -0.0012 -0.0019 -0.0008 77 O23 2px 0.0013 -0.0083 -0.0007 78 O23 2px -0.0220 -0.2067 -0.0773 79 O23 2py 0.0011 -0.0061 0.0004 80 O23 2py -0.0043 0.0117 -0.0079 81 O23 2py 0.0970 -0.5287 -0.0686 82 O23 2pz -0.0044 -0.0015 0.0064 83 O23 2pz 0.0500 0.0078 -0.0388 84 O23 2pz 1.0805 -0.2098 1.1565 85 O23 3d2- -0.0030 -0.0035 -0.0017 86 O23 3d1- 0.0007 -0.0038 0.0046 87 O23 3d0 0.0005 -0.0016 -0.0001 88 O23 3d1+ -0.0015 -0.0012 0.0013 89 O23 3d2+ -0.0029 0.0030 -0.0004 90 N12 1s 0.1744 -0.0744 -0.0078 91 N12 2px 0.0216 -0.0228 -0.0177 92 N12 2px -0.0719 0.1493 0.1196 93 N12 2py 0.0297 -0.0330 -0.0270 94 N12 2py -0.1214 0.2137 0.1685 95 N12 2pz 0.0964 -0.0234 0.0075 96 N12 2pz -0.5679 0.0953 -0.1415 97 N3 1s 0.0960 -0.0305 0.0056 98 N3 2px -0.0026 0.0148 0.0104 99 N3 2px 0.0136 -0.0867 -0.0881 100 N3 2pz 0.0596 -0.0126 0.0055 101 N3 2pz -0.2901 0.0359 -0.0839 102 N45 1s -0.1510 -0.0852 -0.0160 103 N45 2px -0.0165 -0.0261 0.0071 104 N45 2px 0.0893 0.1804 -0.0454 105 N45 2py -0.0227 -0.0394 0.0127 106 N45 2py 0.0970 0.2625 -0.0801 107 N45 2pz 0.0727 0.0273 0.0093 108 N45 2pz -0.4940 -0.1085 -0.1489 109 N6 1s -0.0517 -0.0412 -0.0083 110 N6 2px 0.0063 0.0243 -0.0088 111 N6 2px -0.0069 -0.1497 0.0518 112 N6 2pz 0.0294 0.0065 0.0083 113 N6 2pz -0.2024 -0.0253 -0.0843 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9842 1.9738 1.9715 1.9708 1.9639 1.0969 1 FE1 2py 0.0667 0.0348 -0.0002 0.0808 0.0017 -0.0078 0.0073 0.0124 -0.0043 -0.0004 2 FE1 2py 0.4384 0.2292 -0.0013 0.5375 0.0114 -0.0535 0.0505 0.0851 -0.0300 -0.0031 3 FE1 2py 0.2267 0.1164 0.0164 0.3053 0.0016 -0.0201 0.0238 0.0403 -0.0115 -0.0025 4 FE1 2py 0.0293 -0.0100 0.0036 -0.0086 0.0291 0.0091 -0.0327 -0.0545 0.0707 -0.0010 5 FE1 2py 0.1330 0.0978 -0.1041 -0.1792 -0.0520 -0.0065 0.0045 0.0028 -0.0241 0.0020 6 FE1 3d2- 0.0103 0.0098 -0.0230 -0.0177 0.0015 0.0179 0.0231 0.0414 -0.0198 -0.0017 7 FE1 3d2- 0.0192 0.0143 -0.0246 -0.0267 -0.0017 0.0177 0.0137 0.0248 -0.0161 0.0013 8 FE1 3d2- 0.0370 0.0001 -0.0471 -0.0413 0.0721 -0.0496 0.0037 0.0063 0.0178 0.0060 9 FE1 3d1- 0.0117 0.0177 -0.0310 -0.0258 -0.0010 -0.0309 0.0253 0.0440 -0.0076 -0.1643 10 FE1 3d1- 0.0259 0.0250 -0.0361 -0.0398 -0.0031 -0.0228 0.0139 0.0229 -0.0127 -0.0551 11 FE1 3d1- 0.1156 0.0861 -0.0882 -0.1600 -0.0599 0.0021 0.0236 0.0378 -0.0636 0.0140 12 FE1 4f3- 0.0002 0.0002 -0.0002 -0.0003 0.0000 0.0000 0.0014 -0.0007 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0011 -0.0009 -0.0017 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0019 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0245 -0.0795 -0.0489 0.0153 -0.0560 -0.0063 -0.0007 -0.0005 0.0149 -0.0003 16 FE2 2py 0.1613 -0.5257 -0.3251 0.1020 -0.3774 -0.0435 -0.0046 -0.0032 0.1042 -0.0023 17 FE2 2py 0.0814 -0.2694 -0.1549 0.0533 -0.2028 -0.0133 0.0000 -0.0001 0.0333 0.0012 18 FE2 2py 0.0463 -0.0189 -0.0205 -0.0423 0.0583 0.0263 0.0133 0.0384 -0.1342 0.0106 19 FE2 2py 0.0073 -0.1017 -0.0401 0.0393 0.2552 -0.0403 -0.0161 -0.0209 0.0413 0.0004 20 FE2 3d2- 0.0019 -0.0072 -0.0132 0.0064 0.0368 0.0466 -0.0071 0.0021 0.1030 -0.7266 21 FE2 3d2- -0.0003 -0.0121 -0.0113 0.0087 0.0428 0.0300 -0.0051 -0.0008 0.0634 -0.1742 22 FE2 3d2- 0.0635 0.0088 -0.0595 -0.0690 0.0544 0.0081 -0.0020 0.0121 0.0330 0.0139 23 FE2 3d1- 0.0028 0.0105 0.0269 -0.0060 -0.0610 0.0511 -0.0028 -0.0112 -0.1189 -0.5114 24 FE2 3d1- 0.0009 0.0194 0.0253 -0.0082 -0.0723 0.0333 0.0013 -0.0024 -0.0709 -0.1234 25 FE2 3d1- 0.0304 0.0857 0.0006 -0.0719 -0.1801 0.0553 0.0127 0.0380 -0.0976 0.0204 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0017 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0004 -0.0012 0.0005 -0.0025 0.0015 0.0003 0.0008 0.0022 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0009 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0004 29 H23 1s -0.0451 0.0414 -0.1449 0.0476 0.0374 0.0658 -0.1255 -0.2410 -0.1671 0.0029 30 H23 1s -0.0834 0.0000 0.0647 0.0946 -0.1085 0.0358 -0.0525 -0.0936 -0.0893 -0.0011 31 O1 2py 0.0274 -0.0187 0.0001 -0.0035 0.0168 0.4669 0.3577 -0.0639 0.0515 0.0584 32 O1 2py 0.0134 -0.0149 0.0068 0.0069 0.0030 0.3837 0.3013 -0.0535 0.0463 0.0509 33 O1 2py -0.0822 -0.0026 0.0856 0.0864 -0.1158 0.0978 0.0855 -0.0164 -0.0058 0.0001 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0016 0.0043 -0.0002 0.0012 0.0007 35 O1 3d1- 0.0005 0.0009 0.0000 -0.0004 -0.0005 -0.0023 -0.0019 0.0004 -0.0004 0.0005 36 O23 1s 0.2762 -0.2201 0.4900 -0.1575 -0.0053 -0.0249 -0.0352 -0.0730 -0.0699 -0.0078 37 O23 1s -0.3967 0.2641 -0.5134 0.2516 -0.0860 0.0943 0.0728 0.1567 0.0844 0.0212 38 O23 2px -0.0369 0.0201 0.0371 -0.0141 -0.0431 -0.4433 0.6392 -0.1335 0.1799 -0.0548 39 O23 2px -0.0438 0.0217 0.0267 -0.0006 -0.0505 -0.3612 0.5346 -0.1104 0.1431 -0.0458 40 O23 2px 0.0141 0.0083 -0.0027 -0.0245 -0.0019 -0.0893 0.1332 -0.0478 0.0312 0.0040 41 O23 2py -0.0106 0.0053 0.0606 -0.0312 -0.0496 0.1006 -0.0629 0.6680 0.3210 0.0270 42 O23 2py -0.0497 0.0156 0.0604 0.0121 -0.0932 0.0888 -0.0539 0.5623 0.2613 0.0272 43 O23 2py -0.1363 -0.0026 0.1602 0.1329 -0.2120 0.0421 -0.0288 0.1294 0.0258 0.0055 44 O23 2pz -0.0401 -0.0778 -0.0641 0.0126 0.0936 -0.0656 0.2392 0.3769 -0.6459 -0.0294 45 O23 2pz -0.0516 -0.0956 -0.0401 0.0427 0.1194 -0.0650 0.1946 0.3029 -0.5118 -0.0256 46 O23 2pz 0.1072 0.1326 -0.0735 -0.1771 -0.2033 0.0509 0.0640 0.1045 -0.1500 0.0081 47 O23 3d2- -0.0096 0.0072 -0.0166 0.0059 0.0010 0.0063 -0.0102 -0.0097 -0.0080 0.0006 48 O23 3d1- -0.0017 -0.0050 0.0009 0.0019 0.0043 -0.0007 -0.0003 -0.0048 -0.0007 -0.0008 49 O23 3d0 0.0007 -0.0010 0.0082 -0.0021 -0.0036 -0.0011 0.0049 0.0106 0.0131 -0.0005 50 O23 3d1+ -0.0017 -0.0039 0.0002 0.0016 0.0030 0.0021 -0.0035 0.0007 -0.0012 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0098 -0.0036 -0.0010 -0.0024 -0.0007 0.0122 0.0057 0.0004 52 N12 1s 0.0737 0.0436 -0.0598 -0.0923 -0.0038 -0.0102 0.0038 0.0052 -0.0069 0.0012 53 N12 2px -0.1840 -0.1075 0.1496 0.2347 0.0073 0.0255 -0.0062 -0.0116 0.0143 -0.0042 54 N12 2px -0.1830 -0.1052 0.1543 0.2340 -0.0057 0.0334 -0.0133 -0.0125 0.0110 -0.0104 55 N12 2py -0.3134 -0.1831 0.2563 0.4004 0.0118 0.0427 -0.0172 -0.0215 0.0288 -0.0087 56 N12 2py -0.3974 -0.2309 0.3179 0.5051 0.0180 0.0483 -0.0146 -0.0214 0.0339 -0.0214 57 N12 2pz -0.2622 -0.1527 0.2132 0.3340 0.0099 0.0306 -0.0121 -0.0168 0.0204 -0.0086 58 N12 2pz -0.3083 -0.1854 0.2489 0.3972 0.0292 0.0367 -0.0206 -0.0289 0.0496 -0.0171 59 N3 2py 0.0024 0.0014 -0.0012 -0.0027 -0.0004 -0.0006 0.0000 -0.0023 0.0020 -0.0007 60 N3 2py -0.0402 -0.0252 0.0247 0.0501 0.0156 -0.0040 -0.0003 0.0042 0.0063 -0.0019 61 N45 1s 0.0145 -0.0450 -0.0286 0.0057 0.1229 -0.0150 -0.0031 -0.0031 0.0293 -0.0027 62 N45 2px -0.0371 0.1099 0.0704 -0.0118 -0.3094 0.0372 0.0087 0.0040 -0.0662 0.0025 63 N45 2px -0.0513 0.1014 0.0813 0.0061 -0.3026 0.0241 0.0100 0.0031 -0.0717 0.0050 64 N45 2py -0.0634 0.1872 0.1201 -0.0206 -0.5288 0.0606 0.0115 0.0130 -0.1218 0.0115 65 N45 2py -0.0839 0.2467 0.1510 -0.0270 -0.6797 0.0740 0.0141 0.0174 -0.1384 0.0132 66 N45 2pz 0.0526 -0.1543 -0.0987 0.0165 0.4337 -0.0439 -0.0089 -0.0065 0.0950 -0.0117 67 N45 2pz 0.0378 -0.1749 -0.0940 0.0416 0.4758 -0.0832 -0.0168 -0.0331 0.1264 -0.0113 68 N6 2py 0.0005 -0.0018 -0.0011 0.0000 0.0044 -0.0020 0.0024 0.0007 -0.0032 0.0036 69 N6 2py 0.0034 0.0314 0.0031 -0.0178 -0.0680 0.0152 0.0012 0.0040 -0.0040 0.0020 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0034 0.9988 0.9083 0.0210 0.0190 0.0179 0.0134 0.0091 0.0068 0.0062 1 FE1 2py 0.0003 0.0015 -0.0001 0.0082 0.0078 0.0177 -0.0006 -0.0340 0.0126 0.0329 2 FE1 2py 0.0023 0.0109 -0.0004 0.0660 0.0645 0.1454 -0.0047 -0.3016 0.1151 0.3074 3 FE1 2py -0.0026 -0.0056 -0.0020 -0.0210 -0.0049 -0.0353 0.0025 0.1776 -0.0924 -0.2425 4 FE1 2py -0.0047 -0.0307 0.0409 -0.0231 -0.1841 -0.3695 0.0115 0.3411 -0.0727 -0.5982 5 FE1 2py 0.0210 0.0539 -0.0062 0.0102 0.0261 0.0176 0.0031 0.0478 0.1164 0.0442 6 FE1 3d2- -0.8550 -0.1938 0.1069 0.0819 -0.0172 -0.0282 -0.0053 0.1676 -0.1683 0.3336 7 FE1 3d2- -0.2599 -0.0497 0.0274 -0.0635 -0.0075 0.0065 0.0048 -0.2223 0.2155 -0.6191 8 FE1 3d2- 0.0170 0.0427 0.0397 0.0859 0.0199 0.0405 -0.0068 -0.0528 0.1371 0.0035 9 FE1 3d1- 0.1622 -0.8509 -0.0702 -0.0618 0.0392 -0.0252 0.0044 0.1076 0.3824 0.1748 10 FE1 3d1- 0.0588 -0.2647 -0.0244 0.0263 -0.0603 0.0066 -0.0046 -0.1556 -0.6908 -0.3931 11 FE1 3d1- 0.0347 0.0982 -0.0504 -0.0387 0.1174 0.2054 -0.0037 -0.0636 -0.0453 0.2753 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0100 0.0000 -0.0003 0.0002 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 -0.0003 0.0012 -0.0002 0.0052 0.0035 0.0025 14 FE1 4f1- 0.0000 0.0002 -0.0002 -0.0024 0.0023 0.0060 0.0002 0.0021 0.0142 0.0096 15 FE2 2py -0.0003 0.0001 0.0023 0.0170 -0.0057 -0.0201 0.0001 -0.0321 0.0222 -0.0196 16 FE2 2py -0.0022 0.0010 0.0168 0.1369 -0.0457 -0.1652 0.0007 -0.2812 0.2020 -0.1811 17 FE2 2py -0.0030 -0.0005 -0.0078 -0.0390 0.0184 0.0430 0.0023 0.1783 -0.1579 0.1425 18 FE2 2py 0.0208 0.0314 -0.0469 -0.3110 0.1035 0.5075 -0.0350 0.3938 -0.3089 0.4620 19 FE2 2py 0.0031 -0.0111 0.0653 0.0636 -0.0284 -0.0022 -0.0090 0.1183 0.0450 0.0063 20 FE2 3d2- -0.0978 0.1609 -0.5041 0.0788 0.0173 0.1010 -0.0007 0.1479 0.0071 -0.2902 21 FE2 3d2- -0.0237 0.0320 -0.1066 -0.0764 -0.0174 -0.0952 0.0007 -0.2318 -0.0502 0.5462 22 FE2 3d2- 0.0187 0.0299 0.0374 -0.0465 0.0046 -0.1130 -0.0181 -0.1100 0.0887 0.0743 23 FE2 3d1- 0.0847 0.0518 0.7406 0.0700 -0.0186 0.0130 -0.0047 -0.1130 -0.2828 0.0265 24 FE2 3d1- 0.0224 0.0119 0.1624 -0.0495 0.0228 -0.0202 0.0068 0.1957 0.5566 -0.0844 25 FE2 3d1- 0.0084 0.0406 -0.1217 -0.2199 0.0656 0.2099 -0.0299 0.0229 -0.0737 0.2602 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0006 0.0001 0.0009 0.0104 -0.0009 0.0003 0.0002 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0040 -0.0006 -0.0027 -0.0004 -0.0112 0.0045 0.0000 28 FE2 4f1- -0.0003 -0.0001 -0.0005 -0.0015 -0.0017 -0.0053 -0.0008 0.0089 0.0126 0.0042 29 H23 1s -0.0099 -0.0369 -0.0453 -0.0546 -0.5391 0.2048 -0.0085 -0.1705 -0.1022 -0.0117 30 H23 1s -0.0296 -0.0643 -0.0799 -0.1170 -0.6568 0.2508 -0.0187 -0.1412 -0.0560 -0.0166 31 O1 2py 0.0484 -0.0308 -0.0064 0.6307 -0.0953 0.1713 -0.5661 0.1963 0.0512 0.0226 32 O1 2py 0.0448 -0.0322 -0.0075 -0.3749 0.0747 -0.1261 0.5391 -0.2458 -0.1403 -0.0326 33 O1 2py -0.0109 -0.0410 -0.0438 -0.1749 0.0406 -0.0486 0.3400 -0.1957 -0.1566 -0.0411 34 O1 3d2- 0.0015 -0.0008 -0.0001 0.0136 0.0074 -0.0022 0.0409 -0.0576 -0.1117 -0.0203 35 O1 3d1- -0.0014 0.0004 0.0002 0.0085 -0.0043 -0.0083 -0.0037 0.0042 0.0486 -0.1775 36 O23 1s -0.0383 -0.0666 -0.0781 0.1794 -0.3562 0.1299 -0.0069 -1.1076 -0.0118 0.0473 37 O23 1s 0.0666 0.1064 0.0997 -0.1287 0.2617 -0.0125 -0.0083 -0.2455 0.1319 0.0793 38 O23 2px -0.0240 0.0662 0.0634 -0.7797 -0.4320 0.0130 -0.8996 0.0123 0.1001 -0.0034 39 O23 2px -0.0190 0.0755 0.0608 0.3941 0.0359 0.1109 0.8419 0.0916 0.1016 0.0575 40 O23 2px 0.0060 0.0382 0.0278 0.2268 -0.0379 0.0517 0.5329 -0.0055 0.0873 0.0238 41 O23 2py 0.0546 0.0524 0.0975 0.0154 -0.9634 0.4119 0.5190 0.4275 0.2448 0.0723 42 O23 2py 0.0575 0.0652 0.0912 -0.1309 0.2243 -0.1033 -0.4969 -0.3457 -0.0623 -0.0102 43 O23 2py -0.0097 -0.0150 -0.0436 -0.0757 0.0517 -0.0388 -0.3307 -0.4418 -0.1715 -0.0242 44 O23 2pz 0.0479 0.1009 -0.1652 0.1976 -0.4375 -1.0944 0.0007 0.1069 -0.0769 0.2358 45 O23 2pz 0.0486 0.0977 -0.1370 -0.0534 0.2543 0.6022 0.0072 -0.1321 0.0902 -0.0959 46 O23 2pz 0.0312 0.0948 -0.1011 -0.1842 0.2263 0.2974 0.0093 -0.1888 0.0952 -0.1326 47 O23 3d2- -0.0002 -0.0038 -0.0039 -0.0002 -0.0556 0.0203 -0.0445 -0.1279 -0.1882 -0.0427 48 O23 3d1- -0.0019 -0.0048 0.0043 0.0034 -0.0107 -0.0176 0.0045 0.0343 0.0022 -0.1026 49 O23 3d0 -0.0016 0.0022 0.0034 -0.0071 0.0376 -0.0378 0.0001 -0.0983 0.2255 0.0509 50 O23 3d1+ 0.0005 -0.0031 0.0021 -0.0100 0.0000 0.0014 -0.0097 0.0176 -0.0583 0.1514 51 O23 3d2+ 0.0018 0.0013 0.0023 0.0125 0.0438 -0.0168 -0.0698 0.0010 -0.0212 -0.0023 52 N12 1s 0.0065 0.0194 -0.0014 0.0160 0.0042 0.0233 -0.0009 -0.0355 0.0226 0.0400 53 N12 2px -0.0272 -0.0547 0.0034 -0.0368 -0.0107 -0.0465 0.0104 0.0480 -0.0433 -0.1341 54 N12 2px -0.0309 -0.0912 -0.0090 -0.0434 -0.0385 -0.0452 -0.0123 0.0069 -0.1564 -0.1465 55 N12 2py -0.0360 -0.1003 0.0053 -0.0583 -0.0287 -0.0984 -0.0014 0.1080 -0.1248 -0.2161 56 N12 2py -0.0702 -0.1877 0.0078 -0.0403 -0.0609 -0.0821 0.0086 -0.1023 -0.1947 -0.3314 57 N12 2pz -0.0257 -0.0840 0.0028 -0.0360 -0.0194 -0.0642 0.0024 0.0852 -0.1118 -0.1601 58 N12 2pz -0.0592 -0.1537 0.0194 -0.0284 -0.0856 -0.1368 0.0023 -0.0338 -0.1293 -0.3393 59 N3 2py 0.0054 -0.0027 -0.0003 0.0030 -0.0049 -0.0084 0.0046 0.0125 -0.0231 0.0080 60 N3 2py -0.0085 -0.0143 0.0111 0.0127 0.0056 0.0006 -0.0087 -0.0575 0.0367 -0.0356 61 N45 1s 0.0018 -0.0016 0.0294 0.0295 -0.0125 -0.0242 0.0002 -0.0313 0.0545 -0.0356 62 N45 2px -0.0073 0.0037 -0.0820 -0.0629 0.0201 0.0409 0.0105 0.0400 -0.1195 0.1062 63 N45 2px -0.0130 -0.0040 -0.0995 -0.0137 0.0074 0.0758 0.0100 0.0087 -0.1126 0.0254 64 N45 2py -0.0116 0.0071 -0.1431 -0.1085 0.0437 0.1024 -0.0071 0.0873 -0.2288 0.1585 65 N45 2py -0.0198 0.0133 -0.2205 -0.0828 0.0164 0.0744 -0.0108 -0.1188 -0.1569 0.1511 66 N45 2pz 0.0109 -0.0048 0.1147 0.0669 -0.0277 -0.0719 0.0005 -0.0738 0.1851 -0.1145 67 N45 2pz 0.0098 -0.0211 0.1790 0.1874 -0.0491 -0.1280 0.0180 0.0681 0.1515 -0.2133 68 N6 2py 0.0005 0.0003 -0.0002 0.0015 0.0041 0.0158 0.0060 0.0094 -0.0109 -0.0131 69 N6 2py 0.0014 0.0098 -0.0221 -0.0285 0.0014 -0.0303 -0.0032 -0.0676 0.0171 0.0545 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0054 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0230 -0.0137 -0.0504 -0.0322 -0.0043 0.0139 -0.0021 -0.0020 0.0008 -0.0284 2 FE1 2py 0.2154 -0.1323 -0.4841 -0.3214 -0.0459 0.1389 -0.0147 -0.0162 0.0093 -0.3094 3 FE1 2py -0.1788 0.1120 0.4519 0.3586 0.0523 -0.1611 0.0281 0.0268 -0.0104 0.3763 4 FE1 2py -0.2552 0.0748 0.6046 -0.2227 0.5458 -0.2096 0.1628 0.1113 0.0156 -0.4180 5 FE1 2py -0.1878 -0.0959 0.1830 -0.0258 -0.2827 0.0651 -0.0317 -0.0202 0.0001 0.0020 6 FE1 3d2- -0.0041 -0.3383 0.0883 0.0590 0.0268 0.0359 0.0062 -0.0003 0.0043 -0.1630 7 FE1 3d2- 0.0968 0.6979 -0.1736 -0.1058 0.0440 -0.0561 -0.0380 -0.0171 -0.0112 0.3861 8 FE1 3d2- 0.0138 0.0266 -0.1073 0.0635 -0.0049 0.0270 -0.0207 -0.0270 0.0074 -0.2962 9 FE1 3d1- -0.3283 -0.0095 -0.1538 -0.0464 0.0236 -0.0370 0.0238 0.0184 -0.0017 0.0879 10 FE1 3d1- 0.6974 0.1299 0.2598 0.1320 0.1133 0.1262 -0.0982 -0.0745 0.0010 -0.1935 11 FE1 3d1- -0.0182 -0.0613 -0.0733 0.2028 -0.1225 0.0607 0.0654 0.0570 -0.0063 0.3760 12 FE1 4f3- -0.0001 0.0001 0.0005 -0.0002 -0.0009 0.0005 0.0007 0.0017 -0.0572 -0.0002 13 FE1 4f2- -0.0029 0.0121 -0.0013 0.0254 0.0158 0.0084 -0.0245 -0.0174 -0.0022 0.0561 14 FE1 4f1- 0.0193 -0.0012 0.0150 0.0576 0.0062 0.0327 -0.0415 -0.0323 -0.0004 -0.0552 15 FE2 2py -0.0142 -0.0393 0.0341 -0.0253 0.0119 -0.0130 -0.0093 -0.0056 -0.0005 0.0158 16 FE2 2py -0.1312 -0.3706 0.3206 -0.2489 0.1164 -0.1361 -0.0899 -0.0529 -0.0052 0.1733 17 FE2 2py 0.1111 0.3300 -0.3121 0.2833 -0.1265 0.1589 0.1167 0.0711 0.0063 -0.2072 18 FE2 2py 0.1987 0.4126 -0.3989 -0.2407 -0.1671 0.4574 0.2327 0.1765 0.0042 0.3884 19 FE2 2py 0.1934 0.0563 -0.1848 -0.0267 -0.0100 -0.3517 -0.1050 -0.0735 -0.0009 -0.0759 20 FE2 3d2- -0.0313 -0.2506 -0.2412 0.0452 0.0384 -0.0235 -0.0165 -0.0029 -0.0019 0.1095 21 FE2 3d2- -0.0107 0.5520 0.5261 -0.0775 -0.0568 0.1700 0.0319 -0.0004 0.0041 -0.2648 22 FE2 3d2- -0.0026 -0.0466 0.0845 0.0597 0.0134 -0.0079 -0.0687 -0.0313 -0.0062 0.2392 23 FE2 3d1- -0.3616 0.1362 -0.1377 0.0381 0.0448 0.0383 -0.0199 -0.0107 -0.0010 0.0543 24 FE2 3d1- 0.7819 -0.3459 0.2120 -0.1234 -0.1551 -0.2774 0.0678 0.0429 0.0037 -0.1309 25 FE2 3d1- -0.0197 0.1004 0.0171 -0.2119 -0.0793 0.1763 -0.0624 -0.0259 -0.0072 0.3372 26 FE2 4f3- 0.0004 0.0001 0.0059 -0.0040 -0.0015 -0.0002 0.0390 -0.0564 -0.0099 -0.0099 27 FE2 4f2- -0.0098 -0.0148 0.0108 -0.0273 0.0035 -0.0356 -0.0014 0.0095 0.0039 0.0361 28 FE2 4f1- -0.0019 0.0170 -0.0227 0.0492 0.0136 0.0122 -0.0372 -0.0100 0.0036 0.0067 29 H23 1s -0.0662 -0.1725 -0.0119 -0.3834 -0.0567 -0.0709 0.0363 0.0250 -0.0011 0.0285 30 H23 1s -0.0453 -0.1020 0.0166 -0.2384 0.0333 0.0230 0.0750 0.0521 -0.0001 0.0382 31 O1 2py 0.0186 0.1861 0.0749 -0.0566 -0.0020 0.0255 -0.0747 0.0032 0.0606 0.0115 32 O1 2py -0.0271 -0.3357 -0.1368 0.1619 0.0058 -0.0413 0.1322 -0.0093 -0.1087 -0.0245 33 O1 2py -0.0130 -0.1651 -0.0590 0.0762 0.1034 0.1102 -0.0749 0.0842 0.1273 0.0548 34 O1 3d2- -0.0200 -0.2027 -0.0986 0.2304 0.0889 0.1197 -0.4382 0.1189 0.4227 0.1097 35 O1 3d1- -0.1306 0.0098 -0.0994 0.0038 -0.0458 0.1213 -0.2068 0.3687 -0.3529 -0.7097 36 O23 1s -0.0205 0.0299 0.0072 0.5395 -0.4590 -0.5038 0.4661 0.3587 0.0241 -0.0536 37 O23 1s -0.0355 -0.0773 0.0520 0.2097 -0.4520 -0.5750 0.6037 0.4656 0.0337 -0.0957 38 O23 2px -0.0099 -0.1926 -0.0688 0.1835 0.0606 0.0364 -0.0856 0.0413 0.1112 -0.0232 39 O23 2px -0.0100 0.1108 0.1045 -0.5366 -0.1489 -0.1580 0.2112 -0.0333 -0.1959 0.0516 40 O23 2px -0.0206 0.0706 0.0375 -0.1003 0.0054 0.0197 -0.0666 0.2022 0.2316 -0.0031 41 O23 2py 0.0261 0.0626 0.0314 0.1835 0.1017 0.1263 -0.1203 -0.1524 -0.0737 -0.0093 42 O23 2py -0.0775 -0.5123 -0.0930 -0.5718 -0.2468 -0.3691 0.3082 0.3399 0.1326 0.0283 43 O23 2py -0.0698 -0.2017 -0.0588 -0.0260 0.2146 0.2192 0.1606 -0.0351 -0.1379 0.1076 44 O23 2pz -0.0383 0.1265 -0.3972 -0.0403 0.0265 -0.0351 0.0069 0.0082 -0.0024 0.0903 45 O23 2pz -0.4083 -0.2009 0.7362 0.0722 0.0274 0.0669 0.0073 -0.0079 0.0080 -0.3351 46 O23 2pz -0.6132 -0.3456 1.0152 0.0171 0.1054 -0.0467 -0.0258 0.0004 -0.0077 0.2655 47 O23 3d2- -0.0594 -0.1565 -0.0375 -0.6278 0.0342 0.1270 -0.2308 -0.6182 -0.4561 0.0818 48 O23 3d1- 0.2992 0.0970 -0.4925 -0.0347 -0.2578 0.2520 0.3079 -0.3376 0.3675 -0.2079 49 O23 3d0 0.0620 0.1951 0.0588 0.2705 0.0882 0.2658 -0.8239 -0.6007 -0.0346 -0.1166 50 O23 3d1+ 0.3260 0.0465 -0.1695 -0.0265 -0.0930 0.0145 -0.4488 0.6395 -0.6424 0.6335 51 O23 3d2+ 0.0094 -0.1519 -0.0928 0.6297 0.0785 0.0489 0.4039 -0.4803 -0.7569 0.0886 52 N12 1s 0.0436 0.0117 -0.0431 -0.0220 0.2420 -0.0214 0.0209 0.0141 0.0008 -0.0128 53 N12 2px -0.0589 0.0318 0.0822 0.0236 -0.3751 0.0291 -0.0458 -0.0302 -0.0032 0.0414 54 N12 2px 0.1812 0.1593 0.0177 -0.0326 0.6690 -0.0608 0.1116 0.1122 -0.0777 0.0566 55 N12 2py -0.0745 0.0216 0.1680 0.0485 -0.6585 0.0562 -0.0803 -0.0549 -0.0027 0.0290 56 N12 2py 0.3521 0.2875 0.0274 -0.0406 1.2080 -0.0978 0.1499 0.0864 0.0522 -0.1011 57 N12 2pz -0.0481 0.0068 0.1513 0.0525 -0.5366 0.0524 -0.0649 -0.0446 -0.0022 0.0153 58 N12 2pz 0.2749 0.2519 0.0309 -0.0882 1.0038 -0.0918 0.0838 0.0506 0.0084 -0.2628 59 N3 2py 0.0126 -0.0153 0.0109 0.0018 -0.0036 0.0025 -0.0010 -0.0005 0.0001 -0.0197 60 N3 2py 0.0173 0.0072 -0.0022 0.0041 0.0259 0.0027 -0.0433 -0.0172 -0.0445 -0.1017 61 N45 1s -0.0052 -0.0435 0.0484 -0.0188 0.0102 0.2368 0.0571 0.0411 0.0011 0.0407 62 N45 2px -0.0079 0.1286 -0.0629 0.0192 -0.0202 -0.3429 -0.0937 -0.0705 -0.0018 -0.0737 63 N45 2px -0.1387 0.1098 0.0634 -0.0180 0.0479 0.6639 0.2956 0.0968 0.0172 0.0397 64 N45 2py -0.0528 0.2093 -0.1413 0.0391 -0.0314 -0.5998 -0.1684 -0.1226 -0.0034 -0.1062 65 N45 2py -0.2576 0.1976 0.1399 -0.0267 0.0733 1.2839 0.3229 0.2918 0.0026 0.2384 66 N45 2pz 0.0514 -0.1711 0.1370 -0.0417 0.0206 0.5056 0.1417 0.1027 0.0029 0.0850 67 N45 2pz 0.2059 -0.1958 -0.1150 0.0801 -0.0217 -0.9770 -0.2118 -0.1585 -0.0020 -0.3279 68 N6 2py -0.0192 -0.0071 -0.0167 0.0023 0.0020 -0.0069 -0.0031 -0.0020 -0.0001 0.0102 69 N6 2py -0.0082 0.0070 0.0098 0.0013 -0.0050 0.0463 -0.0110 -0.0644 0.0029 0.0845 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0024 0.0023 0.0022 0.0021 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0148 -0.0497 -0.0293 0.0439 0.0171 -0.0146 0.0050 0.0175 0.0012 -0.0147 2 FE1 2py 0.1603 -0.5660 -0.3343 0.5347 0.2077 -0.1714 0.0584 0.2169 0.0102 -0.2175 3 FE1 2py -0.2033 0.6978 0.4097 -0.6863 -0.2781 0.2454 -0.0839 -0.2971 -0.0238 0.4064 4 FE1 2py 0.0810 -0.1372 -0.0239 0.5472 0.0116 -0.4535 0.1613 0.2887 0.1724 -1.5859 5 FE1 2py 0.0942 -0.0346 -0.0078 0.0837 -0.0447 -0.0280 0.0125 -0.0241 0.0156 -0.0535 6 FE1 3d2- 0.1375 0.1085 0.0492 -0.0469 -0.0016 0.0258 -0.0083 -0.0400 0.0141 -0.1254 7 FE1 3d2- -0.3257 -0.3369 -0.1630 0.1362 0.0455 -0.0587 0.0186 0.1107 -0.0463 0.5039 8 FE1 3d2- 0.1733 0.1565 0.0609 -0.0604 -0.0233 0.1371 -0.0501 -0.0756 -0.0532 -0.1825 9 FE1 3d1- -0.0873 0.0521 0.0282 -0.0500 -0.0229 -0.0147 0.0055 0.0119 0.0091 -0.2132 10 FE1 3d1- 0.2089 -0.2330 -0.1337 0.1445 0.1191 0.0532 -0.0200 -0.0250 -0.0351 0.8462 11 FE1 3d1- -0.0995 -0.1130 -0.1217 -0.0794 0.0201 0.0965 -0.0312 0.0162 -0.0482 -0.5296 12 FE1 4f3- 0.0006 -0.0064 0.0000 -0.0021 -0.0023 0.3264 0.9424 -0.0016 -0.0039 0.0000 13 FE1 4f2- -0.0722 -0.1805 -0.1015 0.1665 0.1346 0.6639 -0.2313 -0.6085 0.0312 -0.1144 14 FE1 4f1- 0.0886 -0.4525 -0.4222 -0.6400 -0.4088 0.0019 -0.0061 -0.0320 0.0035 -0.0520 15 FE2 2py 0.0220 -0.0122 -0.0117 -0.0329 0.0711 0.0058 -0.0020 0.0134 -0.0030 0.0108 16 FE2 2py 0.2421 -0.1309 -0.1321 -0.3859 0.8427 0.0736 -0.0254 0.1730 -0.0550 0.1552 17 FE2 2py -0.3040 0.1650 0.1758 0.4804 -1.0614 -0.1194 0.0414 -0.2398 0.1104 -0.2793 18 FE2 2py 0.2575 0.0813 -0.1169 -0.3663 0.4602 0.3925 -0.1372 0.2309 -0.4441 0.8909 19 FE2 2py 0.0837 0.0264 -0.0086 -0.0811 0.0314 0.0203 -0.0101 -0.0093 0.0030 0.0745 20 FE2 3d2- 0.2019 0.0363 -0.0267 0.0694 -0.0981 0.0017 -0.0001 -0.0287 0.0130 0.0571 21 FE2 3d2- -0.4945 -0.1314 0.0535 -0.1940 0.3241 -0.0208 0.0051 0.0864 -0.0227 -0.1932 22 FE2 3d2- 0.3022 0.0903 -0.0393 0.1318 -0.1216 -0.0832 0.0375 -0.0345 0.1467 -0.3703 23 FE2 3d1- 0.1209 -0.0063 -0.0313 -0.0296 0.0664 -0.0143 0.0050 0.0018 0.0343 -0.0799 24 FE2 3d1- -0.2954 0.0785 0.1037 0.0967 -0.2841 0.0668 -0.0232 -0.0164 -0.1315 0.2950 25 FE2 3d1- 0.2795 0.0350 -0.1077 -0.0351 -0.0282 0.1171 -0.0361 0.0099 -0.0492 -0.1068 26 FE2 4f3- -0.0662 0.2668 -0.4332 0.0361 0.1126 -0.3926 0.1345 -0.4703 -0.5669 -0.0191 27 FE2 4f2- 0.1124 -0.1416 0.2542 0.0075 -0.1407 0.3119 -0.1119 0.3097 -0.7916 -0.0909 28 FE2 4f1- 0.1155 -0.4652 0.6308 -0.0824 0.0774 -0.3672 0.1234 -0.4281 -0.0712 0.0238 29 H23 1s -0.1482 0.0398 0.0596 -0.0429 -0.1197 0.0028 -0.0009 -0.0528 0.0076 -0.0599 30 H23 1s -0.1044 0.1572 0.0120 0.1373 0.0769 0.0278 -0.0061 0.2042 -0.0956 0.3359 31 O1 2py -0.0848 -0.0279 -0.0162 0.0083 0.0539 -0.0075 0.0127 0.0450 -0.0229 -0.0312 32 O1 2py 0.1704 0.0491 0.0305 -0.0279 -0.1196 0.0156 -0.0178 -0.1139 0.0502 0.0964 33 O1 2py -0.3152 -0.0846 0.0161 -0.0433 0.0169 0.0011 -0.0338 -0.0120 0.0361 0.1970 34 O1 3d2- -0.5948 -0.0852 0.0076 -0.0095 0.0641 -0.0399 0.0432 0.1248 -0.0938 -0.0449 35 O1 3d1- -0.1239 0.0845 0.0615 -0.1420 0.0960 0.0827 -0.0531 -0.0330 -0.0703 0.1385 36 O23 1s 0.3383 0.5566 0.2646 -0.0363 -0.5603 0.0539 -0.0155 -0.1172 -0.0687 -0.5275 37 O23 1s 0.5654 0.7265 0.3346 -0.0254 -0.6471 0.0378 -0.0091 -0.0162 -0.1846 -0.8466 38 O23 2px 0.0900 -0.0430 -0.0445 -0.0011 0.0472 -0.0059 0.0184 -0.0390 0.0233 0.0095 39 O23 2px -0.2187 0.2231 0.1401 0.0259 -0.1744 0.0199 -0.0243 0.1137 -0.0940 -0.1847 40 O23 2px 0.1642 0.1634 0.0609 0.0468 -0.1186 0.0232 -0.0576 0.0074 0.0452 -0.3207 41 O23 2py -0.0016 -0.1511 -0.0779 0.0097 0.1919 -0.0177 -0.0037 0.0524 0.0203 -0.0383 42 O23 2py -0.0565 0.5119 0.2621 -0.0010 -0.5493 0.0522 -0.0043 -0.0691 -0.0888 -0.1426 43 O23 2py -0.3478 0.1502 0.0830 -0.0179 -0.1335 0.0493 0.0179 -0.0844 0.0279 -0.1348 44 O23 2pz 0.0296 -0.0501 -0.0731 0.0499 -0.0818 0.0784 -0.0267 0.0012 -0.0813 0.2808 45 O23 2pz -0.0851 0.1601 0.2031 -0.1005 0.1875 -0.3174 0.1097 0.0218 0.3112 -1.2922 46 O23 2pz 0.0584 -0.1926 -0.0994 0.4235 -0.2309 -0.1932 0.0820 -0.0032 0.1523 -1.2261 47 O23 3d2- -0.3891 0.1404 0.1977 -0.0955 -0.3392 0.0002 -0.0304 -0.0863 0.0087 -0.1776 48 O23 3d1- -0.0391 0.3715 0.2513 -0.6465 0.4367 0.1217 -0.0139 -0.0113 0.0365 -0.6242 49 O23 3d0 0.5283 0.2751 0.0211 0.1103 -0.0551 0.0361 -0.0111 0.0421 -0.0164 -0.0642 50 O23 3d1+ 0.0951 0.1502 0.0210 -0.2078 0.1541 -0.0880 -0.0135 -0.0114 0.0474 -0.5255 51 O23 3d2+ -0.4281 -0.2254 -0.0429 0.0466 0.2549 -0.0414 -0.0372 0.2413 -0.0607 0.0513 52 N12 1s -0.0029 0.0404 0.0245 -0.0346 -0.0145 0.0055 -0.0019 -0.0148 0.0026 0.0210 53 N12 2px -0.0188 -0.0949 -0.0488 0.0765 0.0291 -0.0182 0.0087 0.0326 -0.0038 -0.0569 54 N12 2px -0.0637 -0.0308 -0.0190 0.0311 0.0262 -0.0343 0.0551 0.0464 0.0185 -0.0745 55 N12 2py 0.0110 -0.1659 -0.0910 0.1489 0.0587 -0.0471 0.0138 0.0657 -0.0026 -0.1682 56 N12 2py 0.0088 0.0362 0.0188 0.0265 -0.0229 -0.0368 -0.0076 0.0083 0.0189 0.1217 57 N12 2pz 0.0210 -0.1299 -0.0726 0.1019 0.0443 -0.0245 0.0077 0.0406 -0.0058 -0.1018 58 N12 2pz 0.0393 0.0388 0.0352 0.0106 -0.0134 -0.0559 0.0176 0.0261 0.0143 -0.0071 59 N3 2py 0.0197 -0.0003 -0.0018 0.0066 0.0037 -0.0055 0.0037 0.0055 0.0032 -0.0197 60 N3 2py 0.0579 0.0468 0.0262 -0.0170 -0.0322 0.0319 0.0119 -0.0346 -0.0064 0.1416 61 N45 1s 0.0123 0.0046 0.0042 0.0176 -0.0423 0.0004 -0.0005 -0.0096 -0.0041 0.0137 62 N45 2px -0.0478 -0.0193 -0.0116 -0.0496 0.0987 0.0006 -0.0013 0.0223 0.0027 -0.0040 63 N45 2px -0.0693 -0.0113 -0.0099 -0.0359 0.0771 0.0262 -0.0124 0.0250 -0.1001 0.1577 64 N45 2py -0.0272 -0.0300 -0.0263 -0.0904 0.1875 0.0152 -0.0040 0.0488 -0.0062 0.0237 65 N45 2py 0.0940 0.0225 0.0070 -0.0327 0.0283 0.0539 -0.0201 0.0333 -0.0436 0.0371 66 N45 2pz 0.0103 0.0282 0.0212 0.0652 -0.1403 0.0014 -0.0006 -0.0298 -0.0040 -0.0074 67 N45 2pz -0.1762 0.0029 0.0358 0.0357 -0.0629 -0.0509 0.0155 -0.0372 0.0803 -0.1113 68 N6 2py 0.0276 0.0024 -0.0047 -0.0023 0.0088 0.0046 -0.0025 0.0028 -0.0159 0.0147 69 N6 2py 0.1044 0.0356 -0.0124 0.0146 -0.0441 -0.0181 0.0082 -0.0330 0.0129 -0.1178 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0017 -0.0041 -0.0033 -0.0036 0.0004 0.0013 0.0015 -0.0021 0.0012 -0.0009 2 FE1 2py -0.0049 -0.0567 -0.0470 -0.0381 0.0414 0.0432 0.0464 -0.0625 0.0437 0.0120 3 FE1 2py 0.0106 0.0911 0.1491 0.0603 -0.0705 -0.0868 -0.0903 0.1280 -0.0865 -0.0101 4 FE1 2py 0.0822 0.3946 -1.6789 0.0258 0.1633 0.4764 -0.0060 -0.1757 0.0550 -0.1665 5 FE1 2py -0.0474 -0.0877 0.0942 -0.0573 0.0125 0.1357 -0.0367 0.0356 -0.0139 0.0232 6 FE1 3d2- 0.0317 -0.0107 0.0093 0.0378 -0.0229 0.0855 -0.0150 0.0222 -0.0134 0.0203 7 FE1 3d2- -0.1671 -0.0418 0.0693 -0.2087 0.0854 -0.3480 0.0986 -0.1282 0.0883 -0.0664 8 FE1 3d2- 0.6465 -0.1401 0.5718 0.4253 -0.2656 1.0178 -0.2370 0.3548 -0.2296 0.0471 9 FE1 3d1- 0.0784 0.0464 -0.0640 0.0406 0.0045 -0.0595 -0.0112 0.0149 -0.0146 -0.0211 10 FE1 3d1- -0.3346 -0.3333 0.3914 -0.2649 0.0009 0.2157 0.1161 -0.1416 0.1218 0.0873 11 FE1 3d1- 0.3867 0.0230 0.9863 0.2129 -0.1533 -1.2396 -0.1222 0.4021 -0.2174 0.2338 12 FE1 4f3- -0.0004 -0.0014 0.0011 0.0003 0.0023 -0.0020 -0.0208 -0.0013 0.0168 0.0046 13 FE1 4f2- 0.0057 0.0582 -0.1187 0.0257 0.0400 -0.0077 -0.0017 -0.0086 0.0005 0.0037 14 FE1 4f1- 0.0120 0.0755 -0.0752 0.0547 -0.0125 0.0388 -0.0059 -0.0012 -0.0002 -0.0070 15 FE2 2py 0.0086 -0.0031 0.0054 0.0007 -0.0005 -0.0012 0.0016 -0.0014 0.0013 -0.0039 16 FE2 2py 0.1656 -0.0575 0.0509 0.0282 0.0172 -0.0712 0.0417 -0.0298 0.0286 0.0893 17 FE2 2py -0.3119 0.0718 -0.1262 -0.0989 -0.0236 0.1428 -0.0886 0.0637 -0.0618 -0.1589 18 FE2 2py 1.4061 0.6973 0.8655 1.1992 0.0797 -0.5815 0.0999 0.1214 0.0041 0.4758 19 FE2 2py -0.0257 -0.1617 -0.0350 -0.0350 0.0970 -0.1478 -0.0519 0.1352 -0.1044 0.4217 20 FE2 3d2- 0.1081 -0.0092 -0.0375 0.0159 -0.0854 -0.0511 -0.0107 0.0282 -0.0155 0.0104 21 FE2 3d2- -0.4713 -0.0659 0.1430 -0.1595 0.3496 0.2113 0.0666 -0.1447 0.0863 -0.0036 22 FE2 3d2- 0.3820 -0.3056 -0.7067 0.0091 -1.2769 -0.6236 -0.2378 0.3806 -0.2898 -0.3430 23 FE2 3d1- -0.2260 -0.0614 0.0122 -0.0358 -0.0301 -0.0407 0.0129 -0.0055 0.0072 0.0310 24 FE2 3d1- 0.9175 0.4169 -0.0602 0.2850 0.1057 0.1627 -0.1028 0.0949 -0.0776 -0.1332 25 FE2 3d1- -0.5707 0.1636 0.8129 0.8141 -0.7426 -1.2203 0.3129 -0.1324 0.1547 -0.1277 26 FE2 4f3- -0.0146 -0.0065 -0.0085 -0.0053 -0.0082 -0.0010 0.0103 -0.0055 -0.0223 0.0079 27 FE2 4f2- -0.1144 -0.0967 -0.0483 -0.0916 -0.0521 0.0124 -0.0079 0.0069 -0.0148 0.0026 28 FE2 4f1- 0.0472 0.0776 -0.0021 0.0769 -0.0228 -0.0226 0.0001 0.0081 -0.0026 -0.0004 29 H23 1s -0.0185 1.4325 0.2409 -1.0871 -0.3014 0.0537 -0.3139 0.3695 -0.2478 0.1511 30 H23 1s -0.7842 1.0197 -1.0999 2.6754 0.3018 0.1386 -0.5992 0.7416 -0.5844 -0.6067 31 O1 2py 0.0630 0.0415 -0.0306 0.0627 -0.2585 0.0350 0.0994 0.0287 0.1114 -0.2206 32 O1 2py -0.1881 -0.1532 0.1255 -0.2476 0.6712 -0.0890 -0.2478 -0.0428 -0.2764 0.6427 33 O1 2py -0.3771 0.1432 0.1157 -0.3018 0.0745 -0.0331 0.3366 0.0511 0.4961 -0.6774 34 O1 3d2- 0.0980 0.0752 -0.0608 0.1025 0.0400 -0.0306 0.0211 -0.0739 0.0065 -0.0086 35 O1 3d1- 0.0584 0.0051 0.0379 0.0233 -0.0492 -0.1017 -0.0234 0.0124 0.0295 -0.0016 36 O23 1s 1.1946 0.3201 -0.2829 0.2797 0.0299 -0.1980 0.6009 -0.7521 0.5370 -0.1039 37 O23 1s 1.9181 0.6453 -0.4820 0.3305 0.1179 -0.4456 1.3761 -1.7390 1.2479 -0.1401 38 O23 2px -0.0552 -0.3301 0.1593 -0.3535 0.2707 -0.0320 0.1662 0.0851 0.1858 0.2999 39 O23 2px 0.4057 1.3510 -0.6006 1.1231 -0.7739 0.1083 -0.5097 -0.0625 -0.5534 -0.9117 40 O23 2px 0.4885 0.1137 -0.2784 0.4367 -0.0573 0.1506 0.0221 1.1527 0.1942 0.8005 41 O23 2py 0.0493 -0.4756 0.2648 -0.4585 -0.2143 -0.0126 0.1677 -0.3538 0.1245 -0.0703 42 O23 2py 0.2878 2.0081 -0.9088 1.3839 0.3989 0.0630 -0.6312 1.1254 -0.5047 0.1154 43 O23 2py 0.1465 0.5217 -0.0554 0.2585 -0.7490 0.1778 -0.3841 -0.1076 -0.5138 -1.1127 44 O23 2pz 0.2026 0.1311 0.5378 0.1875 -0.0038 -0.0479 0.0617 -0.0207 0.0465 -0.0728 45 O23 2pz -0.7960 -0.3756 -1.8287 -0.6441 0.0573 0.2786 -0.1854 0.0252 -0.1352 0.1596 46 O23 2pz -0.4898 0.2167 0.5739 0.1186 -0.7826 -0.9697 0.2195 -0.1956 0.2296 -1.0581 47 O23 3d2- 0.4737 -0.5995 -0.1102 0.3432 0.1869 -0.0492 0.1138 -0.0854 0.0969 0.0379 48 O23 3d1- -0.2866 -0.0020 -0.0454 -0.0065 0.0048 0.0301 0.0321 -0.0151 -0.0274 -0.0455 49 O23 3d0 0.0980 0.6183 -0.0494 -0.0874 0.0558 -0.0005 -0.0976 0.1193 -0.0752 0.1220 50 O23 3d1+ -0.2328 -0.0135 -0.0643 -0.0295 0.0606 0.1279 -0.0562 -0.0085 0.0614 -0.0280 51 O23 3d2+ -0.1627 0.4294 -0.0165 -0.0816 -0.0250 -0.0066 0.0072 0.0585 0.0308 0.0169 52 N12 1s -0.0308 0.0039 0.0025 -0.0204 0.0202 -0.0165 0.0098 -0.0018 -0.0010 0.0021 53 N12 2px 0.0551 -0.0197 0.1494 0.0798 -0.1543 0.4664 0.5251 0.4108 -0.2482 0.1875 54 N12 2px -0.1317 0.0954 -0.2431 -0.0792 0.0400 -0.1158 0.5573 0.1459 -0.1637 0.2262 55 N12 2py 0.0898 0.0253 -0.1198 0.0357 -0.0864 0.1506 -0.2472 -0.3538 0.2693 0.1841 56 N12 2py -0.1610 0.0712 -0.4017 -0.1308 -0.0107 0.0597 -0.0730 -0.4785 0.3913 0.0976 57 N12 2pz 0.0757 -0.0957 0.2846 -0.0215 0.1313 -0.5029 -0.1431 0.3011 -0.2537 -0.3216 58 N12 2pz -0.1365 0.0080 -0.2351 -0.0840 0.2235 0.0949 -0.0121 -0.0502 -0.0342 -0.4105 59 N3 2py -0.0095 0.0529 -0.2581 -0.0792 0.1266 -0.2041 0.4615 -0.0182 0.0042 -0.1896 60 N3 2py 0.0279 -0.0113 -0.0712 -0.0269 -0.0242 0.2184 0.3576 -0.0372 -0.0281 -0.2740 61 N45 1s -0.0286 0.0032 0.0087 -0.0210 0.0326 0.0074 -0.0049 0.0020 0.0020 -0.0089 62 N45 2px 0.0381 -0.0766 -0.1606 -0.0415 -0.2919 -0.1741 -0.1119 0.5207 0.4978 0.2046 63 N45 2px 0.0445 0.1286 0.1667 0.0183 0.3412 0.1616 -0.0308 0.2405 0.5319 0.3067 64 N45 2py 0.1425 0.0457 0.0554 0.1115 -0.1245 -0.1234 0.1622 -0.3120 -0.2125 0.2787 65 N45 2py -0.1309 0.1561 0.3570 0.2388 0.0978 -0.1075 0.2964 -0.4022 -0.0339 0.2610 66 N45 2pz -0.0914 0.1377 0.1704 0.2361 -0.2324 -0.3250 0.2249 -0.1445 0.1917 0.4456 67 N45 2pz 0.0141 -0.0662 -0.1912 -0.1520 0.0605 0.2288 0.0064 0.0419 0.0069 0.5765 68 N6 2py 0.0379 0.0809 0.1472 0.0771 0.2107 0.0899 0.0679 0.0163 0.4276 -0.2202 69 N6 2py -0.1002 -0.0457 0.0225 0.0900 -0.2428 -0.1854 0.0141 0.0624 0.2974 -0.2992 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py -0.0009 -0.0053 -0.0033 -0.0091 -0.0071 0.0030 -0.0065 -0.0038 -0.0317 -0.0195 2 FE1 2py 0.0198 0.1114 0.0568 0.2080 0.0672 -0.0076 0.0003 -0.0040 0.0066 0.0108 3 FE1 2py -0.0361 -0.2090 -0.1182 -0.4794 -0.1537 0.0177 -0.0079 0.0025 -0.0415 -0.0523 4 FE1 2py 0.2197 0.8459 0.9943 2.1424 0.9984 0.1839 -0.0493 -0.1945 0.1753 0.4805 5 FE1 2py 0.1480 0.6250 0.1705 0.5502 0.4418 0.5322 0.2320 0.4717 0.1993 -0.2505 6 FE1 3d2- -0.0126 -0.0269 -0.0005 0.0271 -0.0520 0.0592 0.0022 0.0057 0.0172 -0.0017 7 FE1 3d2- 0.0654 0.1607 -0.0187 -0.1537 0.2934 -0.3607 -0.0150 -0.0439 -0.0923 0.0100 8 FE1 3d2- -0.1588 -0.4463 0.2578 -0.0472 -2.2713 2.0846 0.0014 0.2182 -0.0134 -0.1986 9 FE1 3d1- -0.0028 -0.0250 -0.0082 -0.0120 0.0299 -0.0333 0.0083 0.0174 0.0113 -0.0072 10 FE1 3d1- 0.0230 0.1554 0.0294 0.0417 -0.1969 0.1419 -0.0466 -0.0995 -0.0806 0.0298 11 FE1 3d1- -0.0055 -0.0285 -1.0423 -2.0264 1.2151 -0.9308 0.0819 0.0539 0.4384 -0.3900 12 FE1 4f3- 0.0221 -0.0077 -0.0013 0.0020 -0.0019 0.0006 0.0210 -0.0055 -0.0020 0.0018 13 FE1 4f2- -0.0108 -0.0130 -0.0033 0.0678 0.0165 -0.0030 0.0024 0.0079 -0.0105 0.0065 14 FE1 4f1- 0.0020 0.0035 0.0100 0.0471 -0.0015 -0.0027 -0.0047 -0.0168 0.0099 0.0105 15 FE2 2py 0.0024 0.0057 0.0109 0.0010 0.0103 0.0055 -0.0037 0.0003 -0.0367 -0.0015 16 FE2 2py -0.0544 -0.0796 -0.1979 -0.0084 -0.0843 -0.0186 0.0021 -0.0041 0.0061 -0.0107 17 FE2 2py 0.1054 0.1468 0.4480 0.0098 0.1995 0.0400 -0.0107 0.0060 -0.0488 0.0328 18 FE2 2py -0.4216 -0.6391 -2.0889 -0.5842 -1.1400 0.0501 0.0069 -0.1624 0.2830 -0.3850 19 FE2 2py -0.2856 -0.4630 -0.5777 -0.0891 -0.4166 0.4622 -0.0052 0.2718 -0.1736 0.3305 20 FE2 3d2- 0.0065 0.0335 -0.0271 0.0103 0.0440 0.0565 0.0018 0.0052 0.0114 0.0118 21 FE2 3d2- -0.0401 -0.1704 0.1606 -0.0367 -0.2456 -0.3458 -0.0110 -0.0404 -0.0603 -0.0668 22 FE2 3d2- 0.1506 0.3147 -0.3338 -0.0182 2.1315 1.9368 0.0132 0.3093 -0.1899 0.2733 23 FE2 3d1- -0.0104 -0.0122 -0.0197 -0.0029 0.0268 0.0194 -0.0025 -0.0103 -0.0053 -0.0160 24 FE2 3d1- 0.0631 0.1072 0.0917 -0.0072 -0.1781 -0.0782 0.0167 0.0617 0.0539 0.0876 25 FE2 3d1- -0.1637 -0.0802 -2.2897 -0.4240 0.8941 0.7033 0.0461 0.1425 -0.3798 -0.5857 26 FE2 4f3- 0.0263 -0.0083 0.0006 0.0000 0.0002 0.0003 -0.0199 0.0070 0.0040 -0.0014 27 FE2 4f2- 0.0064 -0.0222 0.0564 -0.0158 0.0222 0.0006 -0.0061 -0.0101 0.0090 0.0077 28 FE2 4f1- -0.0004 0.0010 -0.0347 0.0016 -0.0069 -0.0045 -0.0015 -0.0114 0.0119 -0.0069 29 H23 1s -0.0266 -0.1361 0.0401 -0.1618 0.0087 0.6572 0.2034 0.5744 0.1957 0.1187 30 H23 1s 0.1652 0.2901 0.4452 -0.3691 0.0429 -0.8225 -0.9401 -2.4987 -0.7443 -0.4591 31 O1 2py 0.2315 -0.1235 -0.0440 0.0602 -0.0451 -0.0260 0.0083 0.0318 -0.0170 -0.0010 32 O1 2py -0.6162 0.3476 0.2052 -0.2847 0.1608 -0.0713 -0.0354 -0.1520 0.1185 0.0112 33 O1 2py 1.5566 -0.6188 0.4142 -0.5115 -0.0494 -2.2669 -0.0405 -0.2159 -0.1486 -0.0888 34 O1 3d2- -0.1200 0.0381 -0.1169 0.1577 -0.0117 0.1014 0.0094 0.0241 -0.0191 -0.0005 35 O1 3d1- -0.0011 0.0144 -0.0970 -0.0612 0.1186 0.0006 0.0461 -0.0139 -0.0092 0.0069 36 O23 1s -0.1275 -0.0316 -0.9893 1.3735 -0.1834 -0.5252 0.0664 0.0434 -0.0280 -0.0155 37 O23 1s -0.3205 -0.0725 -2.3749 3.3004 -0.4244 -1.0895 0.2947 0.4548 -0.0307 0.0111 38 O23 2px 0.2844 -0.0288 -0.0169 -0.0159 0.0370 -0.0262 -0.0195 -0.0549 0.0103 -0.0061 39 O23 2px -0.7799 0.0617 -0.0863 0.2493 -0.1506 0.3213 0.0512 0.1592 -0.0897 0.0103 40 O23 2px 2.1331 -0.3759 -0.3641 0.2164 0.0125 2.0719 -0.5171 -1.2081 -0.1703 -0.1615 41 O23 2py -0.1853 0.0106 -0.0172 0.0528 -0.0204 -0.1313 -0.0056 -0.0336 -0.0142 -0.0105 42 O23 2py 0.5019 -0.0334 -0.0256 -0.0185 0.0440 0.5151 -0.0202 -0.0049 0.0787 0.0327 43 O23 2py -1.0399 0.2339 0.9758 -1.0025 -0.0179 -1.2275 -0.9857 -2.7101 -0.6198 -0.4362 44 O23 2pz 0.1241 0.4180 -0.1214 -0.1298 -0.0907 0.0153 0.0044 0.0069 0.0119 -0.0316 45 O23 2pz -0.3337 -1.2052 0.7501 0.7627 0.5382 -0.0589 -0.0290 -0.0236 -0.0592 0.2114 46 O23 2pz 1.3286 4.0060 0.0698 0.2080 3.7014 0.0943 0.1585 0.1851 0.1148 0.0809 47 O23 3d2- 0.0858 0.0135 -0.0526 0.0743 0.0090 -0.1035 0.0047 0.0051 0.0285 0.0070 48 O23 3d1- 0.0528 0.1388 0.0950 0.0849 0.1340 0.0061 -0.0391 0.0266 0.0130 -0.0047 49 O23 3d0 -0.0156 0.0172 -0.0100 0.0077 0.0092 -0.1047 0.0097 -0.0087 0.0855 0.0180 50 O23 3d1+ 0.0182 0.0624 0.1711 0.1217 -0.0624 0.0057 0.0842 -0.0228 0.0004 0.0022 51 O23 3d2+ 0.1449 -0.0540 -0.1388 0.1557 -0.0214 0.1899 0.0061 0.0323 -0.0378 -0.0055 52 N12 1s -0.0091 -0.0189 -0.0436 -0.0846 -0.0079 0.0281 -0.3256 -0.6085 -0.8921 0.6950 53 N12 2px -0.2436 -0.0211 -0.0994 0.0143 0.3083 -0.1457 0.5715 0.0661 -0.3560 0.0128 54 N12 2px -0.3066 0.1102 -0.2179 -0.0118 0.9366 -0.7580 -0.8750 -0.2400 0.5054 0.0686 55 N12 2py 0.1379 0.1087 -0.1318 -0.4745 -0.0423 0.1443 -0.3056 0.1323 -0.1224 -0.0106 56 N12 2py 0.2336 0.2920 0.0188 0.1005 0.2010 -0.0419 0.3622 -0.3729 0.0288 0.2233 57 N12 2pz -0.0057 -0.1527 0.1908 0.3555 -0.1883 0.0486 -0.1196 -0.3663 0.1893 0.1975 58 N12 2pz -0.0291 -0.2611 0.4396 0.9169 -0.6442 0.1350 0.0786 0.3776 -0.5010 -0.1047 59 N3 2py -0.0556 0.1627 0.0490 -0.3190 -0.2704 0.2025 0.2956 -0.1956 0.1729 0.0433 60 N3 2py -0.0745 0.1851 0.2292 0.0137 -0.6850 0.6066 -0.4230 0.3549 -0.3196 -0.0493 61 N45 1s 0.0096 0.0298 0.0696 0.0195 0.0341 0.0416 -0.0750 -0.4058 -0.4404 -1.2249 62 N45 2px -0.2854 0.2879 0.1063 0.0680 -0.2918 -0.1449 -0.4247 0.4170 -0.2694 -0.1206 63 N45 2px -0.3391 0.2403 0.2322 0.0905 -0.8463 -0.6725 0.6100 -0.7844 0.4817 0.0638 64 N45 2py 0.1490 -0.2116 0.5116 0.0186 0.1243 0.1837 0.2786 -0.0692 -0.1691 -0.0668 65 N45 2py 0.0498 -0.3723 -0.0846 -0.0196 -0.2152 -0.0863 -0.4187 0.0004 0.2254 -0.1826 66 N45 2pz -0.0586 -0.1029 0.4759 0.0750 -0.1113 -0.0217 0.0711 0.3427 -0.3178 0.1753 67 N45 2pz -0.0493 -0.1361 1.0495 0.1402 -0.4619 -0.0635 -0.1156 -0.4572 0.5837 0.0384 68 N6 2py -0.2146 -0.2435 0.1975 -0.0638 0.3374 0.2012 -0.2864 -0.0529 0.2665 0.0086 69 N6 2py -0.2344 -0.2827 -0.1941 -0.1084 0.6344 0.5439 0.4222 0.1595 -0.4780 -0.0453 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0165 -0.0409 0.0193 0.1101 -0.0032 0.4678 1.0521 0.3777 -0.2758 2 FE1 2py 0.0006 -0.0052 0.0030 0.0260 0.0045 0.3167 0.7235 0.2600 -0.2067 3 FE1 2py 0.0203 -0.0408 0.0178 0.0836 -0.0214 -0.1806 -0.4329 -0.1513 0.1566 4 FE1 2py -0.0163 -0.0937 -0.0640 -0.6322 0.0723 -0.3119 0.2997 0.6207 -0.5333 5 FE1 2py -0.0776 0.2486 -0.1602 -0.0884 -0.0362 1.2107 -0.4066 -1.9506 -2.7312 6 FE1 3d2- 0.0005 0.0019 0.0007 -0.0052 -0.0022 0.0009 -0.0012 -0.0014 -0.0030 7 FE1 3d2- -0.0122 0.0148 -0.0290 0.0399 0.0236 0.0057 0.0072 0.0079 0.0140 8 FE1 3d2- 0.2731 -0.6529 1.3699 0.0282 -0.4771 -0.3518 -0.0252 0.4331 0.6344 9 FE1 3d1- 0.0019 0.0001 -0.0042 -0.0029 0.0016 -0.0011 0.0008 -0.0046 -0.0019 10 FE1 3d1- -0.0165 0.0119 0.0657 0.0243 -0.0173 0.0194 0.0006 0.0217 0.0197 11 FE1 3d1- 0.0877 -0.0197 -1.1553 0.6993 0.2125 -0.1539 -0.1007 0.3035 0.6236 12 FE1 4f3- -0.0168 -0.0076 0.0000 -0.0004 0.0002 0.0000 0.0005 -0.0001 0.0014 13 FE1 4f2- -0.0029 0.0067 0.0083 -0.0047 0.0014 -0.0024 0.0035 0.0025 0.0034 14 FE1 4f1- -0.0023 0.0013 -0.0095 0.0025 0.0006 -0.0035 0.0006 0.0012 -0.0003 15 FE2 2py 0.0099 -0.0302 -0.0138 -0.0577 -0.1007 0.9877 -0.5492 0.4696 0.2155 16 FE2 2py 0.0038 -0.0069 -0.0050 -0.0182 -0.0263 0.6749 -0.3811 0.3273 0.1641 17 FE2 2py 0.0043 -0.0254 -0.0060 -0.0291 -0.0730 -0.3958 0.2341 -0.1991 -0.1302 18 FE2 2py 0.1165 -0.2032 0.0061 0.2843 0.5387 -0.0820 -0.4057 0.7153 0.3716 19 FE2 2py 0.0732 0.0133 0.1319 0.1262 0.2539 0.6566 0.9255 -1.3862 3.1075 20 FE2 3d2- 0.0018 -0.0009 -0.0026 0.0055 0.0029 -0.0010 0.0015 0.0003 0.0046 21 FE2 3d2- -0.0182 0.0246 0.0314 -0.0437 -0.0091 0.0158 -0.0027 -0.0034 -0.0230 22 FE2 3d2- 0.2594 -0.6167 -1.2035 0.4302 -0.5304 -0.3249 -0.1794 0.3496 -0.7327 23 FE2 3d1- -0.0031 0.0042 -0.0053 -0.0002 -0.0065 0.0012 0.0012 0.0022 -0.0058 24 FE2 3d1- 0.0184 -0.0259 0.0684 -0.0039 0.0448 -0.0186 -0.0107 -0.0103 0.0345 25 FE2 3d1- 0.0781 -0.0429 -1.1071 0.6729 0.2876 0.1194 -0.0272 -0.1134 0.6673 26 FE2 4f3- -0.0193 -0.0078 0.0011 0.0000 0.0009 0.0000 0.0000 0.0004 0.0006 27 FE2 4f2- -0.0002 -0.0067 0.0075 -0.0015 -0.0020 0.0002 0.0034 -0.0015 0.0030 28 FE2 4f1- -0.0008 0.0008 0.0063 -0.0022 0.0000 -0.0010 -0.0027 0.0012 0.0007 29 H23 1s -0.1938 0.6126 0.0054 0.0766 -0.1918 -0.0008 0.0208 -0.0680 0.0515 30 H23 1s 1.1466 -3.4314 -0.0133 -0.4566 0.9859 -0.9424 -0.3848 1.3244 -0.3652 31 O1 2py -0.0009 0.0113 0.0038 -0.0068 0.0085 -0.0123 -0.0023 0.0235 0.0012 32 O1 2py 0.0345 -0.0077 -0.0205 0.0362 -0.0471 0.0816 0.0172 -0.1690 0.0022 33 O1 2py -0.5419 0.0727 -0.0365 -0.2489 0.4683 -0.4945 -0.1334 0.9152 -0.0802 34 O1 3d2- 0.0208 0.0176 0.0018 -0.0044 0.0065 0.0166 0.0050 -0.0121 0.0006 35 O1 3d1- 0.0046 -0.0023 -0.0461 0.0122 0.0001 0.0018 -0.0099 0.0022 -0.0005 36 O23 1s -0.1554 0.3933 -0.0294 -0.1522 0.3325 0.2032 0.0611 -0.2074 0.0370 37 O23 1s -0.6024 1.6082 -0.0931 -0.4124 0.8638 0.7873 0.2602 -0.7285 0.1446 38 O23 2px -0.0011 -0.0023 -0.0054 0.0097 -0.0155 0.0357 0.0097 -0.0137 -0.0030 39 O23 2px 0.1286 -0.1164 0.0247 -0.0878 0.1408 -0.1882 -0.0539 0.1981 -0.0125 40 O23 2px 0.0745 -2.6127 0.0355 0.0743 -0.1041 -0.8800 -0.3145 1.3177 -0.2535 41 O23 2py -0.0141 0.0227 0.0000 0.0036 -0.0110 0.0379 0.0131 0.0228 -0.0026 42 O23 2py 0.0982 -0.3331 -0.0070 -0.0738 0.1645 -0.1626 -0.0609 0.0027 -0.0121 43 O23 2py 1.5110 -3.2257 0.0350 -0.4390 0.6334 -2.5265 -0.8127 4.1362 -0.6533 44 O23 2pz 0.0026 0.0098 0.0450 0.0542 0.0318 0.0014 -0.0035 0.0016 0.0080 45 O23 2pz -0.0236 -0.0332 -0.2714 -0.4383 -0.2372 -0.0444 0.1475 -0.0247 -0.0817 46 O23 2pz -0.0744 0.3147 -1.0813 1.3766 0.4791 0.1286 -0.4801 -0.1456 -2.7246 47 O23 3d2- -0.0222 -0.0071 -0.0019 -0.0013 0.0094 0.0069 0.0011 -0.0192 0.0033 48 O23 3d1- -0.0096 0.0167 -0.0099 -0.0030 -0.0043 0.0040 -0.0153 -0.0023 -0.0453 49 O23 3d0 -0.0221 0.0574 -0.0072 -0.0120 0.0262 -0.0006 0.0000 0.0044 0.0012 50 O23 3d1+ 0.0003 0.0107 0.0457 -0.0158 -0.0067 0.0000 0.0038 -0.0044 -0.0236 51 O23 3d2+ -0.0413 -0.0117 0.0016 -0.0021 0.0061 0.0157 0.0052 -0.0038 0.0006 52 N12 1s -0.3024 0.4936 0.1513 -0.1222 -0.0061 0.0771 -0.0393 -0.1518 -0.2491 53 N12 2px -0.4223 -0.2198 0.3779 0.0223 -0.0572 -0.0218 -0.0035 0.0143 -0.0066 54 N12 2px 0.7012 0.5101 -1.1645 -0.0400 0.2312 0.0378 0.0727 0.0464 0.0706 55 N12 2py 0.2312 0.1529 -0.0160 -0.5214 0.1627 0.0589 0.0291 -0.0675 -0.1093 56 N12 2py -0.4617 -0.2044 0.0996 1.0982 -0.3535 -0.3877 -0.0094 0.5853 0.5322 57 N12 2pz -0.0714 0.1260 -0.2726 0.5288 -0.1497 0.0526 -0.0315 -0.0773 -0.0510 58 N12 2pz 0.0899 -0.2521 0.9011 -1.3428 0.2513 -0.3152 0.2095 0.5146 0.3695 59 N3 2py -0.2806 -0.0618 -0.3456 -0.2584 0.1427 0.0485 0.0228 -0.0474 -0.0324 60 N3 2py 0.5074 0.0635 1.0900 0.5508 -0.4022 -0.2301 -0.0804 0.2611 0.1655 61 N45 1s -0.2189 0.4452 -0.1550 0.0651 0.0477 0.0150 0.0634 -0.0879 0.2515 62 N45 2px -0.4654 -0.2235 -0.3234 0.0717 -0.0683 -0.0244 -0.0129 0.0206 -0.0038 63 N45 2px 0.7513 0.5446 1.0281 -0.2646 0.2679 0.1068 -0.0239 0.0003 -0.0750 64 N45 2py 0.2807 0.1708 -0.0148 0.1775 0.4815 0.0513 -0.0068 -0.0229 0.0880 65 N45 2py -0.5408 -0.2407 -0.0360 -0.3851 -1.0615 -0.2769 -0.1554 0.4104 -0.5824 66 N45 2pz 0.0854 -0.0882 -0.2756 0.2392 0.4885 -0.0306 -0.0678 0.0873 -0.0899 67 N45 2pz -0.1512 0.1562 0.8931 -0.6939 -1.0796 0.1575 0.3643 -0.5079 0.5211 68 N6 2py -0.3076 -0.0364 0.2774 0.0461 0.3450 0.0508 0.0053 -0.0310 0.0499 69 N6 2py 0.5732 -0.0183 -0.9122 -0.0005 -0.8472 -0.2378 -0.0513 0.2060 -0.2327 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1121 2.3298 0.4586 0.9309 1.8292 3.6569 0.0627 0.0314 0.0624 0.0307 2px 2.0889 2.1895 0.0000 0.0000 1.5221 3.6267 0.6056 0.3502 0.5660 1.1414 2pz 2.2637 2.4351 0.0000 0.0000 1.6110 3.2574 1.2623 1.5726 1.1547 0.5752 3d0 1.9611 1.6697 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8128 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0487 1.1121 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0923 2.1731 0.0000 0.0000 1.9096 3.2312 1.8297 -0.0149 1.7363 -0.0173 3d2- 1.0353 1.1458 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1289 1.2027 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8657 15.0849 0.4586 0.9309 6.8943 13.8169 3.7602 1.9393 3.5193 1.7299 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16588730 0.00000000 -2.33207252 Total nuclear -0.00113384 0.00000000 0.39684246 Total 0.16475347 0.00000000 -1.93523006 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.25378335 0.00000000 1.73947010 -214.22842684 0.00000000 -453.45974455 Total nuclear 184.04612900 0.00000000 -0.00001525 184.03777158 0.00000000 456.80318970 Total -29.20765435 0.00000000 1.73945485 -30.19065526 0.00000000 3.34344514 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00390413) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.59030235 0.00000000 2.60920514 119.12833711 0.00000000 -239.71863945 Total nuclear -136.37435164 0.00000000 -0.00002287 -136.38688776 0.00000000 272.76123941 Total -15.78404930 0.00000000 2.60918227 -17.25855066 0.00000000 33.04259995 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000199 -0.00000279 -0.00000080 VJTIP 0.00000279 0.00000075 0.00000354 VJTIM 0.00000203 -0.00000179 0.00000024 ATVX -0.00000946 -0.00000215 -0.00001161 AIVX -0.00000603 -0.00000163 -0.00000766 VJAIP -0.00000482 0.00000137 -0.00000345 VJAIM -0.00000435 0.00000108 -0.00000326 BVATP -0.00000033 -0.00000024 -0.00000057 BVATM -0.00000012 -0.00000101 -0.00000113 BJATP 0.00000307 -0.00000074 0.00000234 BJATM 0.00000219 -0.00000057 0.00000162 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001303 -0.00000772 -0.00002075 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13348.8415754.30 Properties 651.48 708.98 Gradients 483.92 487.42 Total time34178.7142361.30 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09573809 -0.00002075 -0.00001805 -0.01005901 1 2 1 -0.09573809 -0.00002075 2 -0.00001805 -0.01005901 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09573809 2 -0.00001940 -0.01005901 Energies and eigenvectors: -305.09573809 -305.01005901 0.99999997 -0.00022641 0.00022641 0.99999997 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3010 u220du 2ud0 -0.103984 0.010813 3017 u220du d20u 0.125822 0.015831 3019 u220du dudu 0.221684 0.049144 3020 u220du uddu 0.160405 0.025730 3022 u220du d02u -0.119891 0.014374 3025 u220du u20d 0.063849 0.004077 3027 u220du duud 0.158391 0.025088 3028 u220du udud 0.072382 0.005239 3030 u220du uudd 0.083579 0.006985 3031 u220du u02d -0.060850 0.003703 3040 u220du 0ud2 0.099470 0.009894 3115 u2dudu 2ud0 0.082491 0.006805 3122 u2dudu d20u -0.099924 0.009985 3124 u2dudu dudu -0.175975 0.030967 3125 u2dudu uddu -0.127350 0.016218 3127 u2dudu d02u 0.095205 0.009064 3130 u2dudu u20d -0.050714 0.002572 3132 u2dudu duud -0.125755 0.015814 3133 u2dudu udud -0.057459 0.003301 3135 u2dudu uudd -0.066364 0.004404 3145 u2dudu 0ud2 -0.078937 0.006231 3299 u2uddu dudu 0.056059 0.003143 3395 u202du 2ud0 0.101802 0.010364 3402 u202du d20u -0.123269 0.015195 3404 u202du dudu -0.217152 0.047155 3405 u202du uddu -0.157135 0.024691 3407 u202du d02u 0.117465 0.013798 3410 u202du u20d -0.062560 0.003914 3412 u202du duud -0.155166 0.024077 3413 u202du udud -0.070902 0.005027 3415 u202du uudd -0.081886 0.006705 3416 u202du u02d 0.059625 0.003555 3425 u202du 0ud2 -0.097426 0.009492 4968 u220ud 2ud0 0.060031 0.003604 4978 u220ud d20u -0.072565 0.005266 4980 u220ud dudu -0.127862 0.016349 4981 u220ud uddu -0.092557 0.008567 4982 u220uu dddu -0.133705 0.017877 4984 u220ud d02u 0.069145 0.004781 4989 u220uu d20d -0.063020 0.003972 4991 u220ud duud -0.091374 0.008349 4993 u220uu ddud -0.058163 0.003383 4997 u220uu dudd -0.096078 0.009231 4998 u220uu uddd -0.075975 0.005772 5001 u220uu d02d 0.060044 0.003605 5013 u220ud 0ud2 -0.057425 0.003298 5131 u2duud d20u 0.057799 0.003341 5133 u2duud dudu 0.101792 0.010362 5134 u2duud uddu 0.073695 0.005431 5135 u2duuu dddu 0.106230 0.011285 5137 u2duud d02u -0.055067 0.003032 5142 u2duuu d20d 0.050063 0.002506 5144 u2duud duud 0.072757 0.005294 5150 u2duuu dudd 0.076296 0.005821 5151 u2duuu uddd 0.060358 0.003643 5529 u202ud 2ud0 -0.058772 0.003454 5539 u202ud d20u 0.071093 0.005054 5541 u202ud dudu 0.125251 0.015688 5542 u202ud uddu 0.090671 0.008221 5543 u202uu dddu 0.130980 0.017156 5545 u202ud d02u -0.067748 0.004590 5550 u202uu d20d 0.061737 0.003811 5552 u202ud duud 0.089515 0.008013 5554 u202uu ddud 0.056974 0.003246 5558 u202uu dudd 0.094105 0.008856 5559 u202uu uddd 0.074429 0.005540 5562 u202uu d02d -0.058826 0.003460 5574 u202ud 0ud2 0.056245 0.003163 5937 u2uudd 2ud0 -0.069047 0.004767 5938 u2uudu 2dd0 0.057050 0.003255 5947 u2uudd d20u 0.083559 0.006982 5949 u2uudd dudu 0.147220 0.021674 5950 u2uudd uddu 0.106582 0.011360 5951 u2uudu dddu 0.153863 0.023674 5953 u2uudd d02u -0.079627 0.006341 5958 u2uudu d20d 0.072454 0.005250 5960 u2uudd duud 0.105194 0.011066 5962 u2uudu ddud 0.066796 0.004462 5965 u2uudd uudd 0.055546 0.003085 5966 u2uudu dudd 0.110502 0.012211 5967 u2uudu uddd 0.087323 0.007625 5970 u2uudu d02d -0.069038 0.004766 5982 u2uudd 0ud2 0.066069 0.004365 5983 u2uudu 0dd2 -0.054582 0.002979 11497 u2uuud dddu -0.119159 0.014199 11499 u2uuud d20d -0.056211 0.003160 11500 u2uuud ddud -0.051953 0.002699 11502 u2uuud dudd -0.085651 0.007336 11503 u2uuud uddd -0.067838 0.004602 11504 u2uuuu dddd -0.099900 0.009980 11506 u2uuud d02d 0.053562 0.002869 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.057819 0.003343 1676 u22020 2du0 -0.115080 0.013243 1680 u22020 2ud0 -0.052416 0.002747 1685 u22020 ud20 -0.062435 0.003898 1701 u22020 u20d 0.170744 0.029154 1705 u22020 udud 0.395038 0.156055 1707 u22020 uudd 0.086474 0.007478 1708 u22020 u02d -0.162372 0.026365 1713 u22020 ud02 0.060068 0.003608 1716 u22020 0du2 0.109952 0.012089 1718 u22020 0ud2 0.050095 0.002509 1719 u22020 0022 -0.052440 0.002750 1829 u2du20 2du0 0.091198 0.008317 1854 u2du20 u20d -0.135491 0.018358 1858 u2du20 udud -0.313408 0.098225 1860 u2du20 uudd -0.068541 0.004698 1861 u2du20 u02d 0.128847 0.016601 1869 u2du20 0du2 -0.087208 0.007605 2113 u2ud20 udud 0.100111 0.010022 2234 u20220 2200 0.056499 0.003192 2237 u20220 2du0 0.112454 0.012646 2241 u20220 2ud0 0.051217 0.002623 2246 u20220 ud20 0.060988 0.003720 2262 u20220 u20d -0.167033 0.027900 2266 u20220 udud -0.386465 0.149355 2268 u20220 uudd -0.084594 0.007156 2269 u20220 u02d 0.158893 0.025247 2274 u20220 ud02 -0.058752 0.003452 2277 u20220 0du2 -0.107544 0.011566 2280 u20220 0022 0.051306 0.002632 3009 u220du d2u0 0.110004 0.012101 3011 u220du u2d0 -0.063470 0.004028 3114 u2dudu d2u0 -0.087237 0.007610 3116 u2dudu u2d0 0.050336 0.002534 3394 u202du d2u0 -0.107657 0.011590 3396 u202du u2d0 0.062118 0.003859 4494 u2uu20 2dd0 0.084523 0.007144 4501 u2uu20 d20d 0.107435 0.011542 4502 u2uu20 ddud 0.240710 0.057941 4505 u2uu20 dudd 0.063216 0.003996 4506 u2uu20 uddd 0.207074 0.042879 4508 u2uu20 d02d -0.102168 0.010438 4512 u2uu20 0dd2 -0.080804 0.006529 4967 u220ud d2u0 -0.063370 0.004016 4971 u220uu d2d0 0.051803 0.002684 5120 u2duud d2u0 0.050425 0.002543 5528 u202ud d2u0 0.062059 0.003851 5532 u202uu d2d0 -0.050748 0.002575 5936 u2uudd d2u0 0.072977 0.005326 5940 u2uudu d2d0 -0.059598 0.003552 6979 u22002 udud -0.052537 0.002760 7540 u20202 udud 0.051819 0.002685 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409338.91 8184.0010766122.86 60 LUSCR2 22974.69 3672.00 796575.30 126.00 21524.07 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323797.34 17899.0011316094.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2909.29 0.09 SIGMA1 39034 298.88 0.01 CNTRCT 780 1907.06 0.06 SBDIAG 2 10727.73 0.31 PCG 2 722.20 0.02 SIGMA 24 14397.96 0.42 DIADNS 52 732.43 0.02 TRDNS2O 2 412.95 0.01 MKTG3 2 753.28 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34179.19 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Wed Jan 8 20:52:33 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Wed Jan 8 20:52:33 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Thu Jan 9 00:45:29 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Thu Jan 9 00:45:30 CET 2003 Input File: yannick.temp_interpret.13629 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 00:45:30 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0472431497 H23 -2.4500297442 -4.2435686800 0.0472431497 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0472431497 O23 -1.4874033256 -2.5760744676 0.0472431497 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.047243 2.593000 0.000000 0.025000 4 H23 -2.450030 -4.243569 0.047243 -1.296500 -2.245600 0.025000 5 H23 -2.450030 4.243569 0.047243 -1.296500 2.245600 0.025000 6 O1 2.974618 0.000000 0.047243 1.574100 0.000000 0.025000 7 O23 -1.487403 -2.576074 0.047243 -0.787100 -1.363200 0.025000 8 O23 -1.487403 2.576074 0.047243 -0.787100 1.363200 0.025000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.424370 5.465564 0.000000 4 H23 5.424365 5.465558 8.487148 0.000000 5 H23 5.424365 5.465558 8.487148 8.487137 0.000000 6 O1 3.776448 3.835382 1.925442 6.887284 6.887284 0.000000 7 O23 3.776472 3.835406 6.887368 1.925406 6.887248 5.152261 8 O23 3.776472 3.835406 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.438403 9.543730 6.438452 5.726382 10 N12 4.157378 7.928509 6.438403 6.438452 9.543730 5.726382 11 N3 4.157432 7.928538 9.543794 6.438433 6.438433 7.932243 12 N45 7.928509 4.157378 6.508462 9.591133 6.508511 5.805041 13 N45 7.928509 4.157378 6.508462 6.508511 9.591133 5.805041 14 N6 7.928538 4.157432 9.591196 6.508492 6.508492 7.989213 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.932213 5.726470 0.000000 10 N12 5.726470 7.932213 5.847568 0.000000 11 N3 5.726381 5.726381 5.847684 5.847684 0.000000 12 N45 7.989183 5.805128 9.599808 11.240568 11.240628 0.000000 13 N45 5.805128 7.989183 11.240568 9.599808 11.240628 5.847568 14 N6 5.805040 5.805040 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.870453 2.892252 0.000000 4 H23 2.870450 2.892249 4.491206 0.000000 5 H23 2.870450 2.892249 4.491206 4.491200 0.000000 6 O1 1.998410 2.029597 1.018900 3.644594 3.644594 0.000000 7 O23 1.998423 2.029609 3.644639 1.018881 3.644575 2.726459 8 O23 1.998423 2.029609 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.407056 5.050325 3.407083 3.030271 10 N12 2.199990 4.195587 3.407056 3.407083 5.050325 3.030271 11 N3 2.200019 4.195602 5.050359 3.407072 3.407072 4.197562 12 N45 4.195587 2.199990 3.444130 5.075409 3.444156 3.071895 13 N45 4.195587 2.199990 3.444130 3.444156 5.075409 3.071895 14 N6 4.195602 2.200019 5.075443 3.444146 3.444146 4.227710 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.197547 3.030318 0.000000 10 N12 3.030318 4.197547 3.094400 0.000000 11 N3 3.030271 3.030271 3.094461 3.094461 0.000000 12 N45 4.227694 3.071942 5.080000 5.948253 5.948285 0.000000 13 N45 3.071942 4.227694 5.948253 5.080000 5.948285 3.094400 14 N6 3.071895 3.071895 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66538958 au Total Nuclear Potential Energy 375.66538958 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992780 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 55.88 0.02 ONEEL_ 11 131.45 0.04 M1INT 336 0.19 0.00 DRV2EL 1 2532.41 0.73 SORT2 1 749.24 0.22 - - - - - - - - - - - - - - - - - - - - - - - - Total 3476.70 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2532.40 k2 3.32 Seward 3476.70 Communication 0.00 Elapsed times: 1 k4 3531.70 k2 3.50 Seward 8244.77 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Thu Jan 9 00:59:16 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Thu Jan 9 00:59:17 CET 2003 Input File: yannick.temp_interpret.380 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 00:59:17 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 00:45:36 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.04724 4 H23 -2.45003 -4.24357 0.04724 5 O1 2.97462 0.00000 0.04724 6 O23 -1.48740 -2.57607 0.04724 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.04724 12 O23 -1.48740 2.57607 0.04724 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.665390 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 25 6 0 -303.56390701 0.00E+00 4 97 1 0.57E-01 -0.45E-02 0.92 0.00 SX NO 23.33 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56353746 0.37E-03 4 97 1 -0.42E-01 0.23E-02 0.91 0.30 SX NO 14.32 3 21 5 0 -303.56406476 -0.53E-03 4 97 1 -0.10E-01 -0.97E-03 0.91 1.22 QN YES 8.76 4 6 5 0 -303.56410638 -0.42E-04 6 102 1 0.76E-03 -0.99E-03 0.91 1.02 QN YES 7.87 5 22 5 0 -303.56410975 -0.34E-05 6 102 1 0.44E-03 0.12E-02 0.91 1.17 QN YES 9.62 6 39 5 0 -303.56411116 -0.14E-05 4 97 1 0.33E-03 0.35E-03 0.91 1.01 QN YES 12.18 7 9 4 0 -303.56411127 -0.11E-06 3 97 1 -0.17E-03 0.52E-03 0.91 2.50 LS YES 8.24 8 33 4 0 -303.56411123 0.42E-07 4 97 1 -0.63E-03 0.17E-03 0.91 0.33 QN NO 11.37 9 45 4 0 -303.56411136 -0.13E-06 6 102 1 0.31E-04 0.12E-03 0.91 1.02 QN YES 11.75 10 1 4 0 -303.56411137 -0.76E-08 16 23 1 0.23E-04 0.39E-03 0.91 1.85 QN YES 6.37 11 49 4 0 -303.56411137 -0.61E-08 3 97 1 0.80E-04 0.14E-04 0.91 0.78 QN YES 10.43 12 4 4 0 -303.56411137 -0.24E-08 6 102 1 -0.15E-04 -0.11E-03 0.91 1.62 QN YES 7.87 13 13 3 0 -303.56411137 -0.93E-09 4 97 1 -0.77E-05 -0.76E-04 0.91 1.40 QN YES 9.12 14 22 3 0 -303.56411138 -0.29E-09 3 97 1 -0.70E-05 -0.46E-04 0.91 1.38 QN YES 9.74 15 14 3 0 -303.56411138 -0.15E-09 16 18 1 -0.34E-05 0.36E-04 0.91 1.56 QN YES 8.66 16 12 3 0 -303.56411138 -0.16E-09 3 97 1 0.36E-05 0.26E-04 0.91 1.68 QN YES 8.47 17 12 3 0 -303.56411138 -0.21E-09 3 97 1 0.87E-05 0.34E-04 0.91 1.92 QN YES 9.72 18 9 3 0 -303.56411138 -0.32E-09 3 97 1 0.11E-04 0.47E-04 0.91 1.92 QN YES 8.65 19 8 3 0 -303.56411138 -0.40E-09 3 97 1 0.82E-05 0.49E-04 0.91 1.84 QN YES 8.27 20 7 3 0 -303.56411138 -0.38E-09 6 102 1 -0.41E-05 0.29E-04 0.91 1.63 QN YES 8.10 21 6 3 0 -303.56411138 -0.22E-09 3 97 1 -0.29E-05 0.12E-04 0.91 1.47 QN YES 7.93 22 5 3 0 -303.56411138 -0.84E-10 3 97 1 -0.28E-05 -0.54E-05 0.91 1.42 QN YES 7.94 Convergence after 22 iterations 23 2 3 0 -303.56411138 -0.32E-10 16 21 1 -0.11E-05 -0.54E-05 0.91 1.42 QN YES 7.42 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.619322 conf/sym 111111 2222 Coeff Weight 3010 u220du 2ud0 -0.10899 0.01188 3017 u220du d20u 0.12332 0.01521 3019 u220du dudu 0.22099 0.04884 3020 u220du uddu 0.15842 0.02510 3022 u220du d02u -0.11757 0.01382 3025 u220du u20d 0.06177 0.00382 3027 u220du duud 0.15667 0.02455 3028 u220du udud 0.07186 0.00516 3030 u220du uudd 0.08112 0.00658 3031 u220du u02d -0.05889 0.00347 3040 u220du 0ud2 0.10422 0.01086 3115 u2dudu 2ud0 0.08675 0.00753 3122 u2dudu d20u -0.09826 0.00965 3124 u2dudu dudu -0.17601 0.03098 3125 u2dudu uddu -0.12619 0.01592 3127 u2dudu d02u 0.09367 0.00877 3132 u2dudu duud -0.12480 0.01557 3133 u2dudu udud -0.05723 0.00328 3135 u2dudu uudd -0.06462 0.00418 3145 u2dudu 0ud2 -0.08298 0.00689 3299 u2uddu dudu 0.05514 0.00304 3395 u202du 2ud0 0.10677 0.01140 3402 u202du d20u -0.12089 0.01462 3404 u202du dudu -0.21661 0.04692 3405 u202du uddu -0.15528 0.02411 3407 u202du d02u 0.11526 0.01328 3410 u202du u20d -0.06056 0.00367 3412 u202du duud -0.15358 0.02359 3413 u202du udud -0.07044 0.00496 3415 u202du uudd -0.07952 0.00632 3416 u202du u02d 0.05774 0.00333 3425 u202du 0ud2 -0.10214 0.01043 4968 u220ud 2ud0 0.06292 0.00396 4969 u220uu 2dd0 -0.05174 0.00268 4978 u220ud d20u -0.07111 0.00506 4980 u220ud dudu -0.12745 0.01624 4981 u220ud uddu -0.09140 0.00835 4982 u220uu dddu -0.13266 0.01760 4984 u220ud d02u 0.06780 0.00460 4989 u220uu d20d -0.06211 0.00386 4991 u220ud duud -0.09037 0.00817 4993 u220uu ddud -0.05795 0.00336 4997 u220uu dudd -0.09679 0.00937 4998 u220uu uddd -0.07426 0.00551 5001 u220uu d02d 0.05920 0.00351 5013 u220ud 0ud2 -0.06016 0.00362 5121 u2duud 2ud0 -0.05023 0.00252 5131 u2duud d20u 0.05684 0.00323 5133 u2duud dudu 0.10181 0.01037 5134 u2duud uddu 0.07302 0.00533 5135 u2duuu dddu 0.10573 0.01118 5137 u2duud d02u -0.05418 0.00294 5144 u2duud duud 0.07220 0.00521 5150 u2duuu dudd 0.07711 0.00595 5151 u2duuu uddd 0.05918 0.00350 5529 u202ud 2ud0 -0.06164 0.00380 5530 u202uu 2dd0 0.05068 0.00257 5539 u202ud d20u 0.06972 0.00486 5541 u202ud dudu 0.12493 0.01561 5542 u202ud uddu 0.08960 0.00803 5543 u202uu dddu 0.13004 0.01691 5545 u202ud d02u -0.06647 0.00442 5550 u202uu d20d 0.06088 0.00371 5552 u202ud duud 0.08859 0.00785 5554 u202uu ddud 0.05680 0.00323 5558 u202uu dudd 0.09487 0.00900 5559 u202uu uddd 0.07279 0.00530 5562 u202uu d02d -0.05804 0.00337 5574 u202ud 0ud2 0.05896 0.00348 5937 u2uudd 2ud0 -0.07242 0.00524 5938 u2uudu 2dd0 0.05950 0.00354 5947 u2uudd d20u 0.08195 0.00672 5949 u2uudd dudu 0.14686 0.02157 5950 u2uudd uddu 0.10533 0.01109 5951 u2uudu dddu 0.15277 0.02334 5953 u2uudd d02u -0.07813 0.00610 5958 u2uudu d20d 0.07145 0.00511 5960 u2uudd duud 0.10412 0.01084 5962 u2uudu ddud 0.06660 0.00444 5965 u2uudd uudd 0.05395 0.00291 5966 u2uudu dudd 0.11140 0.01241 5967 u2uudu uddd 0.08540 0.00729 5970 u2uudu d02d -0.06812 0.00464 5982 u2uudd 0ud2 0.06927 0.00480 5983 u2uudu 0dd2 -0.05690 0.00324 11497 u2uuud dddu -0.11829 0.01399 11499 u2uuud d20d -0.05543 0.00307 11500 u2uuud ddud -0.05180 0.00268 11502 u2uuud dudd -0.08634 0.00745 11503 u2uuud uddd -0.06634 0.00440 11504 u2uuuu dddd -0.09990 0.00998 11506 u2uuud d02d 0.05284 0.00279 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.508901 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.05968 0.00356 1676 u22020 2du0 -0.12039 0.01449 1680 u22020 2ud0 -0.05540 0.00307 1685 u22020 ud20 -0.06394 0.00409 1701 u22020 u20d 0.16688 0.02785 1705 u22020 udud 0.39128 0.15310 1706 u22020 02ud -0.05052 0.00255 1707 u22020 uudd 0.08659 0.00750 1708 u22020 u02d -0.15878 0.02521 1713 u22020 ud02 0.06149 0.00378 1716 u22020 0du2 0.11498 0.01322 1718 u22020 0ud2 0.05292 0.00280 1719 u22020 0022 -0.05414 0.00293 1829 u2du20 2du0 0.09572 0.00916 1838 u2du20 ud20 0.05079 0.00258 1854 u2du20 u20d -0.13285 0.01765 1858 u2du20 udud -0.31144 0.09700 1860 u2du20 uudd -0.06886 0.00474 1861 u2du20 u02d 0.12641 0.01598 1869 u2du20 0du2 -0.09150 0.00837 2113 u2ud20 udud 0.09784 0.00957 2234 u20220 2200 0.05836 0.00341 2237 u20220 2du0 0.11773 0.01386 2241 u20220 2ud0 0.05417 0.00293 2246 u20220 ud20 0.06250 0.00391 2262 u20220 u20d -0.16336 0.02669 2266 u20220 udud -0.38304 0.14672 2268 u20220 uudd -0.08476 0.00719 2269 u20220 u02d 0.15548 0.02417 2274 u20220 ud02 -0.06018 0.00362 2277 u20220 0du2 -0.11254 0.01266 2279 u20220 0ud2 -0.05179 0.00268 2280 u20220 0022 0.05300 0.00281 3009 u220du d2u0 0.10938 0.01196 3011 u220du u2d0 -0.06312 0.00398 3114 u2dudu d2u0 -0.08703 0.00757 3116 u2dudu u2d0 0.05022 0.00252 3394 u202du d2u0 -0.10712 0.01147 3396 u202du u2d0 0.06181 0.00382 4494 u2uu20 2dd0 0.08817 0.00777 4501 u2uu20 d20d 0.10596 0.01123 4502 u2uu20 ddud 0.24044 0.05781 4505 u2uu20 dudd 0.06457 0.00417 4506 u2uu20 uddd 0.20426 0.04172 4508 u2uu20 d02d -0.10082 0.01016 4512 u2uu20 0dd2 -0.08426 0.00710 4967 u220ud d2u0 -0.06300 0.00397 4971 u220uu d2d0 0.05151 0.00265 5120 u2duud d2u0 0.05031 0.00253 5528 u202ud d2u0 0.06174 0.00381 5532 u202uu d2d0 -0.05050 0.00255 5936 u2uudd d2u0 0.07262 0.00527 5940 u2uudu d2d0 -0.05931 0.00352 6979 u22002 udud -0.05214 0.00272 7540 u20202 udud 0.05147 0.00265 Natural orbitals and occupation numbers for root 1 sym 1: 0.978132 1.999990 1.021869 0.986278 1.000000 1.013730 sym 2: 1.010437 1.020678 0.979322 0.989563 Natural orbitals and occupation numbers for root 2 sym 1: 1.000013 1.985123 1.016178 0.989670 1.863257 0.145673 sym 2: 1.001788 1.095818 0.997050 0.905430 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56411138 RASSCF energy for state 2 -303.50890053 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.514E-05 Max non-diagonal density matrix element -0.537E-05 Maximum BLB matrix element -0.108E-05 (orbital pair 16, 21 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.61932222 a.u. root number 2 E = -303.50890053 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8201 -4.5276 -3.2514 -3.2476 -2.9689 -2.9679 -1.5539 -1.5326 -0.9736 -0.8940 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0006 0.0188 0.0037 -0.0320 -0.0216 2 FE1 1s 0.0009 0.7578 -0.0005 -0.0002 0.0011 -0.0023 0.0393 0.0077 -0.0676 -0.0476 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0026 0.0279 0.0059 -0.0559 -0.0317 4 FE1 1s 0.0019 0.0258 0.0085 0.0008 0.0017 -0.0067 -0.0636 -0.0147 0.0651 -0.0054 5 FE1 1s -0.0077 -0.0159 0.0327 0.0132 -0.0014 0.0044 0.0114 0.0186 -0.0811 0.0825 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0001 -0.0016 0.0038 0.0016 0.0057 -0.0450 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1061 -0.0320 0.0010 -0.0047 -0.0004 -0.0054 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.7019 -0.2117 0.0066 -0.0324 -0.0029 -0.0385 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3802 -0.1140 0.0024 -0.0116 -0.0019 -0.0186 10 FE1 2px -0.0025 0.0002 0.0008 -0.0038 -0.0059 -0.0019 -0.0042 0.0214 0.0028 0.0319 11 FE1 2px 0.0007 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0069 -0.0010 -0.0010 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0317 -0.1053 -0.0051 -0.0010 0.0075 0.0017 13 FE1 2pz -0.0001 -0.0008 -0.0051 -0.0018 0.2096 -0.6970 -0.0352 -0.0071 0.0527 0.0119 14 FE1 2pz -0.0001 0.0003 -0.0029 -0.0010 0.1162 -0.3844 -0.0147 -0.0027 0.0226 -0.0028 15 FE1 2pz -0.0001 -0.0050 -0.0126 -0.0032 0.0007 -0.0019 0.0147 0.0028 -0.0081 0.0929 16 FE1 2pz 0.0010 0.0034 -0.0098 -0.0036 -0.0002 0.0025 -0.0067 -0.0051 0.0215 0.0556 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0007 0.0015 -0.0079 0.0018 0.1325 0.0050 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0010 0.0003 -0.0003 -0.0021 0.0010 0.0541 -0.0054 19 FE1 3d0 0.0016 0.0025 -0.0012 -0.0011 0.0023 -0.0069 0.0010 -0.0030 0.0177 -0.1134 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0001 0.0030 -0.0132 -0.0103 -0.0328 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0024 -0.0107 -0.0042 -0.0159 22 FE1 3d1+ 0.0038 0.0000 -0.0005 0.0008 -0.0001 -0.0002 0.0005 -0.0050 -0.0005 -0.0222 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0000 -0.0022 0.0101 0.0018 0.0153 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0004 -0.0001 -0.0013 0.0078 0.0003 0.0074 25 FE1 3d2+ 0.0032 -0.0001 0.0000 -0.0024 -0.0007 0.0002 -0.0002 -0.0021 -0.0008 -0.0143 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0013 -0.0024 -0.0005 -0.0001 -0.0003 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0042 0.0019 -0.0001 0.0006 0.0000 0.0009 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0008 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0015 0.0007 0.0002 -0.0006 0.0205 0.0043 -0.0493 0.0392 31 FE2 1s 0.7788 -0.0012 0.0023 0.0011 0.0000 -0.0002 0.0444 0.0095 -0.1080 0.0826 32 FE2 1s 0.5027 -0.0003 0.0042 0.0013 0.0014 -0.0040 0.0316 0.0068 -0.0864 0.0834 33 FE2 1s 0.0094 -0.0017 -0.0084 -0.0021 -0.0039 0.0114 -0.1006 -0.0211 0.1934 -0.0776 34 FE2 1s 0.0029 0.0081 -0.0355 -0.0131 0.0016 -0.0041 0.0061 -0.0148 0.0164 -0.0631 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0015 0.0000 0.0007 -0.0014 -0.0012 0.0082 0.0256 36 FE2 2px 0.0000 0.0000 0.0355 -0.1069 0.0001 0.0000 0.0008 -0.0042 -0.0002 -0.0054 37 FE2 2px -0.0002 0.0000 0.2361 -0.7111 0.0009 0.0003 0.0059 -0.0299 -0.0013 -0.0387 38 FE2 2px 0.0006 0.0000 0.1203 -0.3625 0.0006 0.0002 0.0020 -0.0088 -0.0013 -0.0176 39 FE2 2px 0.0020 -0.0001 0.0001 0.0026 -0.0001 -0.0002 -0.0055 0.0244 0.0018 0.0396 40 FE2 2px -0.0050 0.0001 -0.0013 0.0005 -0.0002 -0.0001 -0.0039 0.0129 0.0067 0.0611 41 FE2 2pz -0.0003 0.0000 0.1067 0.0354 0.0004 -0.0013 0.0049 0.0010 -0.0071 -0.0052 42 FE2 2pz -0.0019 0.0003 0.7093 0.2355 0.0026 -0.0085 0.0344 0.0068 -0.0510 -0.0376 43 FE2 2pz -0.0020 0.0000 0.3650 0.1213 0.0013 -0.0042 0.0105 0.0022 -0.0082 -0.0380 44 FE2 2pz 0.0001 -0.0027 -0.0144 -0.0042 -0.0032 0.0095 -0.0397 -0.0093 0.0276 0.1891 45 FE2 2pz 0.0006 0.0021 -0.0103 -0.0039 0.0005 -0.0015 -0.0002 -0.0029 -0.0233 0.1063 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0001 0.0001 -0.0001 -0.0019 0.0001 0.0292 0.0157 47 FE2 3d0 0.0017 -0.0002 -0.0024 -0.0009 -0.0014 0.0044 -0.0032 -0.0009 0.0199 0.0079 48 FE2 3d0 -0.0074 -0.0018 -0.0040 0.0028 -0.0011 0.0030 0.0019 0.0050 -0.0182 0.1129 49 FE2 3d1+ 0.0076 -0.0001 -0.0001 0.0030 0.0000 0.0000 0.0007 0.0077 -0.0026 0.0230 50 FE2 3d1+ 0.0045 -0.0001 -0.0004 0.0020 -0.0004 -0.0002 0.0002 0.0068 -0.0024 0.0004 51 FE2 3d1+ 0.0064 -0.0002 -0.0007 0.0030 0.0004 0.0002 0.0030 -0.0131 -0.0046 -0.0387 52 FE2 3d2+ 0.0072 -0.0001 0.0004 0.0012 0.0004 0.0001 0.0011 0.0041 -0.0049 -0.0062 53 FE2 3d2+ 0.0041 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0007 0.0032 -0.0032 -0.0104 54 FE2 3d2+ 0.0016 0.0001 -0.0001 0.0013 -0.0005 -0.0002 0.0008 0.0012 0.0018 -0.0114 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0004 0.0000 0.0001 0.0007 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0035 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0013 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0006 58 FE2 4f3+ -0.0001 0.0000 -0.0009 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0000 59 H1 1s -0.0018 0.0001 -0.0003 -0.0001 0.0000 0.0002 -0.0819 0.0865 -0.1241 -0.1370 60 H1 1s -0.0027 -0.0008 0.0005 0.0013 0.0005 0.0000 -0.0040 0.0157 -0.0454 -0.0469 61 H23 1s 0.0022 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1021 -0.1220 -0.2345 0.0883 62 H23 1s 0.0026 -0.0018 0.0024 -0.0002 0.0000 -0.0007 0.0003 -0.0159 -0.0896 -0.0050 63 O1 1s -0.0024 -0.0006 -0.0026 0.0015 0.0041 -0.0018 0.3148 -0.3012 -0.0074 -0.0483 64 O1 1s 0.0014 -0.0007 0.0053 -0.0026 -0.0043 0.0007 -0.3697 0.3618 0.0157 0.0943 65 O1 2px -0.0055 -0.0004 -0.0033 0.0012 0.0035 -0.0016 -0.0238 0.0427 -0.2679 -0.2976 66 O1 2px -0.0045 0.0006 -0.0034 -0.0007 0.0022 -0.0018 -0.0098 0.0177 -0.2160 -0.2499 67 O1 2px 0.0013 0.0018 -0.0001 -0.0007 0.0002 0.0009 -0.0225 0.0077 -0.0178 -0.0615 68 O1 2pz -0.0109 0.0007 -0.0034 0.0006 -0.0036 0.0008 -0.0064 0.0230 -0.0036 0.1626 69 O1 2pz -0.0077 -0.0002 -0.0034 0.0013 -0.0033 0.0006 -0.0050 0.0155 0.0008 0.1290 70 O1 2pz -0.0019 0.0017 -0.0043 -0.0002 0.0016 -0.0030 -0.0030 0.0099 0.0364 -0.0760 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0004 0.0039 -0.0041 0.0057 0.0061 72 O1 3d1+ 0.0003 -0.0003 0.0013 -0.0008 0.0015 -0.0006 -0.0006 0.0005 0.0023 0.0008 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0008 0.0006 -0.0127 0.0123 -0.0069 -0.0080 74 O23 1s 0.0010 -0.0013 -0.0023 -0.0028 -0.0014 -0.0066 0.4213 0.4475 -0.0080 0.0086 75 O23 1s -0.0001 -0.0011 0.0056 0.0066 0.0033 0.0045 -0.4912 -0.5328 0.0215 -0.0429 76 O23 2px -0.0013 0.0006 0.0016 0.0010 -0.0002 0.0026 0.0059 0.0275 0.2568 0.0023 77 O23 2px -0.0001 -0.0005 0.0031 -0.0007 -0.0014 0.0017 0.0011 0.0086 0.2049 -0.0191 78 O23 2px 0.0062 -0.0020 0.0014 -0.0022 0.0013 -0.0005 0.0171 0.0025 0.0122 -0.0790 79 O23 2py -0.0039 0.0010 0.0023 0.0032 0.0016 0.0052 0.0130 0.0386 0.4334 -0.2081 80 O23 2py -0.0015 -0.0007 0.0039 0.0022 0.0017 0.0037 0.0029 0.0156 0.3482 -0.1862 81 O23 2py -0.0016 -0.0035 0.0017 0.0003 0.0005 -0.0015 0.0310 0.0213 0.0199 -0.0360 82 O23 2pz 0.0070 0.0007 -0.0015 -0.0021 0.0019 0.0045 0.0103 -0.0158 -0.0450 0.1379 83 O23 2pz 0.0053 -0.0008 -0.0019 -0.0038 0.0021 0.0036 0.0077 -0.0087 -0.0278 0.1201 84 O23 2pz 0.0119 0.0030 -0.0077 -0.0067 0.0011 -0.0060 0.0056 -0.0235 0.0577 -0.3042 85 O23 3d2- 0.0005 0.0003 0.0011 0.0003 -0.0004 0.0013 -0.0147 -0.0155 -0.0109 0.0060 86 O23 3d1- -0.0007 0.0005 -0.0011 -0.0017 0.0009 0.0019 0.0008 0.0009 -0.0035 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0002 0.0006 -0.0005 0.0047 0.0056 0.0106 -0.0064 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0003 -0.0002 0.0009 0.0002 0.0002 -0.0021 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0010 0.0083 0.0096 0.0068 -0.0017 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0015 -0.0009 0.0067 0.0134 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0003 0.0014 0.0022 0.0019 -0.0151 -0.0331 92 N12 2px -0.0011 -0.0005 -0.0009 0.0001 0.0018 0.0014 0.0034 -0.0043 -0.0089 -0.0485 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0008 0.0026 0.0042 0.0018 -0.0265 -0.0597 94 N12 2py 0.0009 -0.0006 -0.0016 -0.0014 0.0007 0.0013 0.0029 0.0020 -0.0125 -0.0769 95 N12 2pz -0.0005 0.0001 -0.0001 -0.0001 0.0007 0.0019 0.0037 0.0016 -0.0199 -0.0502 96 N12 2pz -0.0012 -0.0012 0.0008 -0.0001 -0.0001 0.0045 0.0013 0.0029 -0.0217 -0.0421 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0058 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0006 -0.0018 0.0001 0.0080 0.0163 99 N3 2px -0.0004 -0.0015 0.0009 0.0000 -0.0006 0.0014 -0.0004 -0.0001 -0.0021 0.0194 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0032 -0.0001 -0.0121 -0.0299 101 N3 2pz 0.0012 -0.0015 0.0003 0.0004 -0.0036 0.0016 0.0037 -0.0007 -0.0147 -0.0343 102 N45 1s -0.0002 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0035 0.0033 0.0231 -0.0455 103 N45 2px 0.0044 -0.0001 0.0013 0.0017 0.0001 0.0000 0.0068 -0.0089 -0.0542 0.1112 104 N45 2px 0.0042 -0.0003 0.0023 0.0038 0.0007 0.0006 0.0101 -0.0223 -0.0486 0.0643 105 N45 2py 0.0074 -0.0001 0.0023 0.0031 0.0002 0.0000 0.0119 -0.0166 -0.0938 0.1902 106 N45 2py 0.0030 -0.0002 0.0033 0.0045 -0.0004 0.0005 0.0108 -0.0112 -0.0719 0.1569 107 N45 2pz -0.0060 0.0001 -0.0018 -0.0026 -0.0002 0.0000 -0.0104 0.0135 0.0770 -0.1522 108 N45 2pz -0.0083 0.0003 -0.0035 -0.0014 -0.0002 -0.0003 -0.0007 0.0184 0.0737 -0.1715 109 N6 1s 0.0025 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0043 0.0089 -0.0471 110 N6 2px 0.0088 -0.0002 -0.0012 0.0025 0.0002 0.0002 0.0041 -0.0225 0.0408 -0.2340 111 N6 2px 0.0113 -0.0001 -0.0015 0.0024 0.0003 -0.0002 0.0056 -0.0275 0.0292 -0.2300 112 N6 2pz 0.0063 -0.0001 -0.0008 0.0018 0.0002 0.0001 0.0027 -0.0163 0.0288 -0.1652 113 N6 2pz 0.0066 -0.0001 -0.0016 0.0027 0.0003 0.0001 0.0069 -0.0172 0.0263 -0.1820 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8853 -0.8122 -0.8028 -0.7704 -0.7573 -0.7263 -0.7139 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9908 1.0139 1 FE1 1s -0.0231 -0.0408 0.0115 0.0020 0.0123 -0.0048 0.0039 -0.0003 -0.0015 0.0003 2 FE1 1s -0.0504 -0.0774 0.0223 0.0033 0.0216 -0.0091 0.0058 -0.0005 -0.0031 0.0016 3 FE1 1s -0.0352 -0.1063 0.0275 0.0086 0.0430 -0.0216 0.0107 -0.0012 -0.0028 -0.0043 4 FE1 1s -0.0022 0.0630 0.0086 0.0289 0.0644 0.1825 0.1033 0.0068 0.0047 0.0179 5 FE1 1s 0.0181 -0.1420 -0.1157 -0.1257 -0.2938 -0.3806 -0.2052 -0.0179 0.0412 -0.0013 6 FE1 1s -0.0483 0.0024 -0.0045 -0.0018 0.0311 0.0027 0.0650 -0.0037 0.0018 -0.0014 7 FE1 2px 0.0056 -0.0024 -0.0050 0.0058 -0.0005 0.0042 -0.0036 -0.0002 -0.0018 -0.0006 8 FE1 2px 0.0395 -0.0167 -0.0355 0.0414 -0.0036 0.0302 -0.0255 -0.0014 -0.0127 -0.0047 9 FE1 2px 0.0175 -0.0102 -0.0106 0.0263 0.0055 0.0292 -0.0317 0.0025 -0.0063 0.0045 10 FE1 2px -0.0324 0.0183 0.0374 -0.0025 0.0042 -0.0164 0.0037 0.0038 0.0694 0.0109 11 FE1 2px 0.0172 0.0463 0.0267 -0.1111 -0.0346 -0.1263 0.1450 -0.0171 -0.0375 -0.0254 12 FE1 2pz 0.0019 -0.0033 0.0012 0.0026 0.0072 0.0026 0.0043 0.0000 0.0001 0.0002 13 FE1 2pz 0.0135 -0.0235 0.0088 0.0185 0.0507 0.0188 0.0306 0.0002 0.0009 0.0016 14 FE1 2pz -0.0037 -0.0331 0.0121 0.0185 0.0553 0.0234 0.0386 0.0001 0.0015 0.0013 15 FE1 2pz 0.1008 0.0515 -0.0337 -0.0682 -0.2100 -0.1725 -0.1901 -0.0012 -0.0092 -0.0288 16 FE1 2pz 0.0746 0.1186 -0.0075 0.0033 -0.0930 0.0339 -0.1236 0.0095 -0.0100 -0.0015 17 FE1 3d0 -0.0268 -0.2149 0.0907 -0.1747 -0.5008 0.5195 0.2420 -0.0083 0.0299 0.0696 18 FE1 3d0 -0.0180 -0.0823 0.0344 -0.0700 -0.1961 0.2130 0.1073 -0.0042 0.0127 0.0283 19 FE1 3d0 -0.1033 0.0587 0.0254 0.0655 0.0864 0.2079 0.0706 0.0093 -0.0013 0.0218 20 FE1 3d1+ 0.0374 0.0123 -0.0337 0.0043 0.0256 -0.0641 0.0161 -0.1753 -0.0089 0.5668 21 FE1 3d1+ 0.0191 0.0089 -0.0209 -0.0122 0.0021 -0.0514 0.0380 -0.0616 -0.0114 0.1827 22 FE1 3d1+ 0.0251 0.0049 0.0141 -0.1447 -0.0128 -0.1333 0.1779 -0.0397 -0.0834 -0.0603 23 FE1 3d2+ -0.0177 0.0058 0.0389 0.0349 -0.0104 0.0094 -0.0167 -0.8611 0.0190 -0.1266 24 FE1 3d2+ -0.0085 0.0016 0.0235 0.0384 -0.0072 0.0181 -0.0255 -0.2622 0.0174 -0.0344 25 FE1 3d2+ 0.0027 -0.0040 0.0782 -0.0184 0.0390 0.0238 -0.0285 0.0127 -0.0571 0.0252 26 FE1 4f0 0.0004 0.0009 -0.0002 0.0000 0.0010 -0.0002 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0011 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0009 -0.0001 -0.0015 -0.0010 0.0003 0.0008 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0005 -0.0001 0.0003 0.0009 0.0007 0.0010 -0.0001 0.0001 0.0001 30 FE2 1s 0.0350 0.0018 0.0011 0.0017 0.0047 0.0108 0.0101 0.0000 0.0195 0.0020 31 FE2 1s 0.0732 0.0104 -0.0002 0.0037 0.0087 0.0232 0.0208 0.0000 0.0370 0.0040 32 FE2 1s 0.0764 -0.0178 0.0117 0.0039 0.0166 0.0258 0.0275 0.0000 0.0236 0.0042 33 FE2 1s -0.0656 -0.1339 -0.0044 -0.0540 -0.1100 -0.1972 -0.1506 -0.0034 -0.0132 -0.0300 34 FE2 1s -0.0002 0.2025 0.1052 0.1359 0.2772 0.3945 0.1887 0.0189 -0.0382 0.0060 35 FE2 1s 0.0301 0.0265 -0.0046 -0.0078 -0.0420 -0.0097 -0.0639 0.0026 -0.0039 -0.0001 36 FE2 2px 0.0053 0.0031 0.0113 -0.0017 0.0005 -0.0002 -0.0006 0.0006 0.0020 0.0000 37 FE2 2px 0.0383 0.0226 0.0814 -0.0124 0.0036 -0.0015 -0.0041 0.0042 0.0147 -0.0003 38 FE2 2px 0.0192 0.0111 0.0400 -0.0082 0.0052 0.0058 -0.0072 0.0021 -0.0163 0.0005 39 FE2 2px -0.0355 -0.0387 -0.1354 -0.0182 -0.0127 -0.0266 0.0426 -0.0245 -0.0618 -0.0174 40 FE2 2px -0.0745 -0.0453 -0.1525 0.0852 -0.0276 -0.0001 -0.0055 0.0033 0.1568 -0.0029 41 FE2 2pz -0.0055 0.0084 -0.0019 0.0011 0.0018 0.0028 0.0024 0.0000 0.0008 -0.0002 42 FE2 2pz -0.0398 0.0603 -0.0136 0.0080 0.0133 0.0199 0.0171 0.0001 0.0055 -0.0018 43 FE2 2pz -0.0386 0.0386 -0.0093 0.0057 0.0102 0.0192 0.0181 -0.0003 0.0022 0.0025 44 FE2 2pz 0.2014 -0.1654 0.0354 -0.0521 -0.1256 -0.1648 -0.1460 0.0004 -0.0120 -0.0274 45 FE2 2pz 0.1135 -0.0352 0.0318 -0.0035 0.0101 0.0200 -0.0318 0.0032 -0.0068 -0.0019 46 FE2 3d0 0.0130 0.0213 -0.0008 0.0047 0.0096 0.0496 0.0411 0.0048 0.0059 -0.3596 47 FE2 3d0 0.0101 0.0172 -0.0023 0.0003 -0.0044 0.0156 0.0072 0.0013 0.0014 -0.0908 48 FE2 3d0 0.1008 0.0060 -0.0380 -0.0214 -0.1383 -0.0957 -0.0434 -0.0005 0.0222 -0.0103 49 FE2 3d1+ -0.0135 0.0046 0.0029 -0.0229 0.0136 0.0182 -0.0087 -0.0235 -0.1801 0.2585 50 FE2 3d1+ 0.0044 0.0114 0.0283 -0.0283 0.0127 0.0134 -0.0088 -0.0094 -0.1277 0.0651 51 FE2 3d1+ 0.0564 0.0219 0.1073 -0.1175 0.0185 -0.0373 0.0407 -0.0173 -0.1708 -0.0255 52 FE2 3d2+ 0.0147 -0.0011 -0.0057 0.0461 -0.0236 -0.0126 0.0271 -0.0160 -0.1311 -0.5179 53 FE2 3d2+ 0.0193 0.0048 0.0168 0.0208 -0.0134 -0.0089 0.0197 -0.0056 -0.0899 -0.1235 54 FE2 3d2+ -0.0039 0.0137 -0.0034 0.0701 0.0061 0.0774 -0.0730 0.0126 -0.0521 0.0379 55 FE2 4f0 0.0003 0.0014 0.0004 -0.0001 0.0000 0.0020 0.0013 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0003 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0021 -0.0009 -0.0006 0.0010 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0002 -0.0003 -0.0005 -0.0012 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.0962 -0.0041 -0.0198 -0.0432 -0.0131 0.0356 -0.0059 -0.0038 0.0599 -0.0167 60 H1 1s 0.0079 0.0226 -0.0673 -0.0422 -0.0350 -0.0280 0.0533 -0.0123 0.0716 -0.0286 61 H23 1s -0.1656 0.0166 0.0215 0.0139 -0.0707 0.0233 0.0261 0.0035 -0.0543 0.0074 62 H23 1s -0.0696 0.0713 0.0404 0.0237 -0.0463 0.0614 -0.0639 0.0124 -0.0675 0.0275 63 O1 1s 0.0228 0.0037 -0.0323 -0.0305 -0.0133 0.0027 -0.0006 -0.0170 0.0523 -0.0303 64 O1 1s -0.0593 0.0032 0.0163 0.0574 0.0027 -0.0682 0.0550 0.0333 -0.0310 0.0548 65 O1 2px 0.2026 -0.0011 -0.0554 -0.0910 -0.0259 0.0579 -0.0106 -0.0140 0.1492 -0.0368 66 O1 2px 0.1866 -0.0154 -0.0167 -0.0688 -0.0137 0.0796 -0.0225 -0.0168 0.1055 -0.0448 67 O1 2px 0.0721 -0.0258 0.0674 0.0144 0.0156 0.0796 -0.0691 0.0019 -0.0369 -0.0026 68 O1 2pz 0.0063 0.2577 0.2877 -0.0171 0.1248 0.1277 0.0973 0.0372 0.3100 0.0243 69 O1 2pz 0.0111 0.2131 0.2490 -0.0371 0.1003 0.0929 0.0869 0.0385 0.2325 0.0266 70 O1 2pz -0.1687 0.0518 -0.0161 0.1855 0.1799 0.2712 0.0563 0.0265 0.1244 0.0442 71 O1 3d0 -0.0056 -0.0007 -0.0016 0.0033 -0.0001 -0.0043 -0.0001 -0.0010 -0.0048 0.0008 72 O1 3d1+ -0.0042 -0.0023 -0.0015 0.0031 0.0005 0.0014 -0.0009 0.0011 0.0008 0.0021 73 O1 3d2+ 0.0064 -0.0014 -0.0013 -0.0023 -0.0019 0.0025 0.0007 -0.0004 0.0034 -0.0016 74 O23 1s -0.0620 0.0305 0.0205 0.0131 -0.0414 0.0049 -0.0250 0.0175 -0.0438 0.0256 75 O23 1s 0.1119 -0.0170 -0.0107 -0.0150 0.1019 0.0227 -0.0441 -0.0352 0.0191 -0.0447 76 O23 2px 0.0817 -0.0543 -0.1936 -0.5550 0.3408 0.1780 -0.2406 -0.0750 0.0541 -0.0513 77 O23 2px 0.0752 -0.0236 -0.1464 -0.4558 0.2881 0.1562 -0.2250 -0.0783 0.0282 -0.0479 78 O23 2px 0.0577 0.0275 0.1049 -0.0380 0.1097 0.1716 -0.2341 0.0077 -0.1366 0.0414 79 O23 2py 0.3725 -0.0310 0.0553 0.2796 -0.0382 -0.1465 0.1069 0.0266 0.1234 0.0083 80 O23 2py 0.3058 0.0083 0.0481 0.2287 -0.0397 -0.1323 0.0553 0.0227 0.0845 -0.0007 81 O23 2py 0.0409 0.0359 -0.0118 0.0189 -0.0189 -0.0750 0.0440 -0.0082 0.0282 -0.0266 82 O23 2pz 0.2582 0.2602 -0.3815 0.1522 0.1689 0.3247 0.3303 -0.0412 -0.2428 0.0294 83 O23 2pz 0.2078 0.1972 -0.3264 0.1413 0.1303 0.2773 0.2497 -0.0437 -0.1773 0.0225 84 O23 2pz -0.1614 0.1452 0.1279 0.0254 0.3900 0.3103 0.4468 -0.0170 -0.1528 -0.0097 85 O23 3d2- -0.0086 -0.0009 0.0023 0.0014 -0.0049 0.0019 0.0035 0.0014 -0.0031 0.0009 86 O23 3d1- 0.0000 0.0017 -0.0032 0.0010 -0.0008 0.0012 -0.0041 -0.0002 0.0016 0.0015 87 O23 3d0 0.0065 -0.0010 0.0014 -0.0018 0.0039 -0.0044 -0.0053 0.0011 0.0039 -0.0009 88 O23 3d1+ 0.0014 0.0015 0.0001 0.0032 -0.0019 -0.0014 0.0015 0.0024 -0.0002 0.0002 89 O23 3d2+ 0.0032 0.0005 -0.0008 0.0016 0.0015 -0.0026 -0.0001 0.0018 0.0010 -0.0005 90 N12 1s 0.0165 0.0700 -0.0248 -0.0551 -0.0759 -0.0632 0.0040 -0.0035 -0.0050 -0.0068 91 N12 2px -0.0407 -0.1618 0.0631 0.1356 0.1855 0.1497 -0.0134 0.0045 0.0130 0.0236 92 N12 2px -0.0444 -0.1590 0.0413 0.2112 0.1888 0.2472 -0.0984 0.0358 0.0284 0.0489 93 N12 2py -0.0681 -0.2844 0.1017 0.2383 0.3227 0.2675 -0.0285 0.0266 0.0168 0.0339 94 N12 2py -0.0795 -0.2446 0.1205 0.2252 0.3073 0.2907 -0.0208 0.0302 0.0039 0.0579 95 N12 2pz -0.0566 -0.2364 0.0860 0.1917 0.2461 0.2275 -0.0198 0.0139 0.0144 0.0312 96 N12 2pz -0.0606 -0.2848 0.0947 0.2281 0.3334 0.2448 0.0048 0.0301 0.0324 0.0534 97 N3 1s 0.0064 0.0249 -0.0063 0.0294 -0.0239 0.0339 -0.0812 0.0046 0.0034 0.0055 98 N3 2px 0.0183 0.0650 -0.0157 0.0753 -0.0716 0.0970 -0.2154 0.0152 0.0083 0.0122 99 N3 2px 0.0228 0.0240 -0.0047 0.1005 -0.0388 0.1036 -0.2365 0.0282 0.0085 0.0388 100 N3 2pz -0.0353 -0.1246 0.0300 -0.1612 0.1223 -0.1849 0.4330 -0.0318 -0.0156 -0.0388 101 N3 2pz -0.0312 -0.1553 0.0431 -0.1951 0.1636 -0.2354 0.5370 -0.0569 -0.0347 -0.0720 102 N45 1s -0.0785 0.0388 -0.0583 0.0235 0.0004 0.0136 0.0229 0.0005 0.0500 0.0009 103 N45 2px 0.1953 -0.0954 0.1399 -0.0549 -0.0057 -0.0347 -0.0567 -0.0013 -0.1257 -0.0042 104 N45 2px 0.2202 -0.0479 0.2363 -0.1195 -0.0021 -0.0471 -0.0493 -0.0049 -0.1922 -0.0076 105 N45 2py 0.3389 -0.1596 0.2604 -0.1038 -0.0057 -0.0579 -0.1035 -0.0006 -0.2173 0.0019 106 N45 2py 0.2860 -0.1166 0.1993 -0.0663 -0.0330 -0.0441 -0.1065 0.0019 -0.1912 0.0066 107 N45 2pz -0.2764 0.1236 -0.2131 0.0802 0.0046 0.0434 0.0785 -0.0001 0.1789 0.0043 108 N45 2pz -0.3103 0.2008 -0.2421 0.1351 0.0018 0.0939 0.1336 0.0045 0.2115 0.0012 109 N6 1s -0.0097 0.0398 0.0402 -0.0137 0.0114 0.0166 0.0024 -0.0007 -0.0528 0.0014 110 N6 2px -0.0450 0.1967 0.2058 -0.0661 0.0594 0.0850 0.0105 -0.0017 -0.2615 0.0086 111 N6 2px -0.0110 0.1831 0.2479 -0.0707 0.0780 0.0968 0.0026 -0.0006 -0.2896 0.0142 112 N6 2pz -0.0287 0.1364 0.1510 -0.0455 0.0399 0.0566 0.0052 -0.0002 -0.1860 0.0062 113 N6 2pz -0.0306 0.1710 0.1556 -0.0631 0.0476 0.0692 0.0366 -0.0025 -0.2042 0.0025 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1992 -0.1737 -0.1618 -0.1416 -0.1316 -0.1045 -0.0893 Occ. No. 0.9888 1.4319 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0061 -0.0171 -0.0011 0.0000 0.0002 0.0013 -0.0236 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0168 -0.0366 -0.0014 0.0036 0.0003 0.0044 -0.0523 3 FE1 1s -0.0043 -0.0114 -0.0007 -0.0010 -0.0400 -0.0068 -0.0129 0.0016 -0.0043 -0.0498 4 FE1 1s 0.0102 0.0402 -0.0071 -0.0260 0.3559 0.0630 0.1045 -0.0681 0.1023 0.6457 5 FE1 1s 0.0361 0.0071 0.0609 -1.8129 -1.9700 -0.4838 0.4220 0.2907 -3.3022 -0.3749 6 FE1 1s 0.0089 0.0055 0.0029 -0.0827 0.6270 0.0359 -0.8456 -0.1035 -3.4521 -2.0936 7 FE1 2px 0.0017 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0020 0.0004 0.0006 8 FE1 2px 0.0123 -0.0022 -0.0014 0.0007 -0.0004 0.0125 -0.0010 -0.0148 0.0030 0.0042 9 FE1 2px -0.0023 -0.0006 -0.0018 0.0011 0.0040 -0.0105 -0.0022 0.0001 0.0034 0.0069 10 FE1 2px -0.0285 -0.0013 0.0415 -0.0091 -0.0427 0.2772 0.0062 -0.0685 -0.0094 -0.0665 11 FE1 2px 0.0303 -0.0035 -0.0128 -0.0504 0.0066 0.1667 -0.3235 2.1995 0.0255 -0.0973 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0006 -0.0003 0.0032 0.0004 -0.0027 0.0004 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0081 -0.0047 -0.0021 0.0235 0.0025 -0.0192 0.0029 14 FE1 2pz 0.0001 0.0018 0.0006 -0.0107 0.0167 0.0021 -0.0107 -0.0022 0.0004 0.0263 15 FE1 2pz -0.0050 -0.0448 -0.0007 0.0436 -0.1957 -0.0387 0.1915 0.0667 -0.1232 -0.3363 16 FE1 2pz -0.0189 -0.0144 -0.0135 0.6116 0.8109 0.2188 -1.2215 -0.2447 2.5071 1.3253 17 FE1 3d0 -0.0301 0.0563 0.0068 -0.0004 -0.0205 -0.0044 0.0231 0.0039 -0.0194 -0.0279 18 FE1 3d0 -0.0030 0.0318 0.0039 0.0140 -0.0030 -0.0043 0.0112 0.0018 0.0077 -0.0172 19 FE1 3d0 -0.0174 0.0178 -0.0095 0.1051 0.1446 0.0705 0.0456 -0.0253 -0.0178 0.1017 20 FE1 3d1+ -0.6484 -0.0260 -0.0133 -0.0004 0.0032 -0.0090 -0.0070 -0.0200 0.0063 0.0060 21 FE1 3d1+ -0.2041 -0.0104 -0.0064 -0.0003 0.0024 -0.0170 -0.0061 0.0031 0.0037 0.0028 22 FE1 3d1+ 0.0799 0.0044 -0.0503 0.0094 0.0242 -0.0456 0.1040 -0.3719 -0.0300 0.0900 23 FE1 3d2+ 0.1484 0.0005 -0.0227 -0.0006 -0.0030 0.0153 0.0060 -0.0014 -0.0048 -0.0019 24 FE1 3d2+ 0.0398 -0.0006 -0.0004 -0.0014 -0.0060 0.0057 0.0003 -0.0104 -0.0019 -0.0118 25 FE1 3d2+ -0.0301 0.0043 -0.0436 0.0045 0.0461 0.0840 0.0114 0.2046 -0.0031 0.1488 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0016 0.0017 -0.0019 0.0173 -0.0135 0.0002 -0.0114 0.0009 0.0157 -0.0327 31 FE2 1s 0.0034 0.0028 -0.0039 0.0428 -0.0302 -0.0002 -0.0216 0.0025 0.0356 -0.0773 32 FE2 1s 0.0029 0.0079 -0.0026 0.0238 -0.0301 0.0027 -0.0413 0.0004 0.0359 -0.0619 33 FE2 1s -0.0118 -0.0528 0.0144 -0.2682 0.1618 0.0054 0.1399 -0.0172 -0.2902 0.4716 34 FE2 1s -0.0409 -0.0054 -0.0608 1.5326 1.5920 0.4917 -1.2618 -0.3224 2.6552 2.6917 35 FE2 1s -0.0058 -0.0041 -0.0040 -0.5026 0.1870 0.0151 1.1746 0.0928 3.9027 0.4605 36 FE2 2px 0.0002 -0.0003 0.0022 -0.0002 -0.0006 0.0036 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0015 -0.0022 0.0159 -0.0013 -0.0041 0.0264 -0.0010 -0.0001 -0.0025 -0.0004 38 FE2 2px -0.0002 0.0004 -0.0105 -0.0020 -0.0013 -0.0040 -0.0049 0.0116 -0.0008 0.0002 39 FE2 2px 0.0238 0.0087 -0.0362 0.0369 0.0214 0.1309 0.0968 -0.2234 0.0137 -0.0231 40 FE2 2px -0.0111 -0.0045 0.0752 -0.0307 0.0224 -1.7391 -0.0095 -1.3357 0.0020 0.0372 41 FE2 2pz -0.0001 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz -0.0007 -0.0035 -0.0002 -0.0149 -0.0157 -0.0015 -0.0083 -0.0024 -0.0047 -0.0046 43 FE2 2pz 0.0021 0.0054 0.0006 0.0318 0.0008 -0.0021 0.0139 0.0007 0.0190 -0.0297 44 FE2 2pz -0.0114 -0.0488 -0.0041 -0.3550 -0.0976 0.0295 -0.2796 0.0009 -0.1583 0.2668 45 FE2 2pz -0.0086 -0.0051 -0.0127 1.3464 1.3224 0.0888 0.8116 0.0215 1.8840 0.7044 46 FE2 3d0 -0.2882 -0.7619 -0.0747 0.0199 0.0165 -0.0009 0.0180 0.0001 0.0208 0.0049 47 FE2 3d0 -0.0724 -0.2095 -0.0192 0.0004 -0.0026 0.0008 0.0136 -0.0029 0.0006 0.0052 48 FE2 3d0 0.0127 -0.0137 0.0296 -0.1498 -0.1101 -0.0726 0.0339 0.1137 -0.2284 -0.1082 49 FE2 3d1+ 0.2262 -0.2781 0.7853 0.0028 0.0027 -0.0186 0.0026 -0.0210 0.0042 0.0005 50 FE2 3d1+ 0.0563 -0.0726 0.1533 0.0000 -0.0013 0.0128 0.0007 -0.0047 -0.0003 -0.0035 51 FE2 3d1+ 0.0267 0.0112 -0.1211 -0.0181 -0.0058 -0.2555 0.0382 -0.2424 -0.0356 -0.0103 52 FE2 3d2+ -0.4681 0.3706 0.4339 0.0003 -0.0011 0.0106 0.0005 -0.0053 -0.0013 0.0049 53 FE2 3d2+ -0.1037 0.0952 0.0782 -0.0032 -0.0051 0.0111 -0.0005 0.0072 -0.0039 -0.0056 54 FE2 3d2+ -0.0120 -0.0022 -0.0471 0.0275 0.0413 -0.1484 0.0000 -0.1711 0.0377 0.0856 55 FE2 4f0 0.0002 0.0009 -0.0001 -0.0002 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0001 -0.0004 59 H1 1s 0.0142 -0.0112 0.0268 -0.0071 0.0187 -0.0036 0.0187 0.0092 -0.0192 0.0341 60 H1 1s 0.0260 -0.0056 0.0434 0.0382 -0.0579 -0.0652 -0.0423 0.0021 0.0786 -0.1520 61 H23 1s -0.0242 -0.0144 -0.0293 -0.0151 0.0321 0.0036 0.0339 -0.0051 -0.0343 0.0716 62 H23 1s -0.0281 -0.0011 -0.0439 0.0997 -0.0697 0.0376 -0.0099 -0.0035 0.1471 -0.3112 63 O1 1s 0.0259 -0.0048 0.0440 -0.0222 0.0436 -0.0322 0.0289 0.0250 -0.0251 0.0506 64 O1 1s -0.0401 0.0060 -0.0541 0.0765 -0.1413 0.1736 -0.0751 -0.1120 0.0921 -0.2044 65 O1 2px 0.0281 -0.0205 0.0692 0.0178 -0.0275 0.0491 -0.0065 -0.0424 0.0165 -0.0121 66 O1 2px 0.0353 -0.0226 0.0675 -0.0107 -0.0312 0.1011 -0.0336 -0.0792 0.0103 0.0099 67 O1 2px 0.0054 -0.0015 -0.0070 -0.1481 0.1939 0.3705 0.1497 -0.0725 -0.2626 0.5156 68 O1 2pz -0.0481 0.0457 0.1110 -0.0198 -0.0027 -0.0406 0.0306 -0.0455 -0.0060 0.0229 69 O1 2pz -0.0508 0.0417 0.0944 -0.0270 0.0048 -0.0557 0.0551 -0.0584 -0.0175 0.0482 70 O1 2pz -0.0506 0.0144 0.0485 0.2043 0.1509 -0.1623 -0.1310 -0.5192 0.2548 0.0289 71 O1 3d0 -0.0009 0.0006 -0.0021 -0.0007 0.0006 -0.0036 -0.0018 0.0019 0.0007 0.0002 72 O1 3d1+ -0.0024 0.0003 0.0022 0.0011 0.0011 0.0008 -0.0006 0.0013 0.0007 0.0001 73 O1 3d2+ 0.0016 -0.0010 0.0022 0.0012 -0.0022 0.0031 -0.0010 -0.0022 0.0006 -0.0009 74 O23 1s -0.0311 -0.0063 -0.0439 -0.0420 0.0771 0.0330 0.0602 -0.0181 -0.0451 0.1110 75 O23 1s 0.0517 0.0202 0.0546 0.1458 -0.2276 -0.1723 -0.2101 0.0911 0.1959 -0.3994 76 O23 2px -0.0535 0.0617 0.0248 -0.0142 0.0040 0.0862 0.0130 -0.0603 -0.0102 -0.0094 77 O23 2px -0.0468 0.0622 0.0183 0.0125 -0.0022 0.0480 0.0328 -0.0409 0.0004 -0.0558 78 O23 2px -0.0364 0.0188 -0.0822 0.2477 -0.0399 0.6071 0.2028 -0.2634 0.2136 -0.2730 79 O23 2py 0.0849 -0.0060 0.0698 -0.0245 0.0440 0.0111 0.0318 -0.0067 -0.0260 0.0558 80 O23 2py 0.0963 0.0001 0.0677 0.0297 0.0390 0.0727 0.1116 -0.0479 -0.0171 0.0106 81 O23 2py 0.0393 0.0023 0.0314 0.2708 -0.3533 -0.0057 -0.0509 0.0542 0.3511 -1.2989 82 O23 2pz 0.0819 0.0604 -0.0978 -0.0419 -0.0104 0.0323 0.0591 0.0474 -0.0240 0.0443 83 O23 2pz 0.0790 0.0520 -0.0836 -0.0609 -0.0044 0.0349 0.0873 0.0578 -0.0425 0.0869 84 O23 2pz 0.0245 0.0330 -0.1002 0.3124 0.2233 0.5142 -0.3487 0.3325 0.3827 0.0583 85 O23 3d2- -0.0011 -0.0013 -0.0021 0.0018 -0.0029 -0.0039 -0.0026 0.0023 0.0009 -0.0018 86 O23 3d1- -0.0025 -0.0012 0.0018 -0.0018 -0.0019 -0.0002 -0.0004 0.0003 -0.0003 0.0001 87 O23 3d0 0.0013 0.0003 0.0021 -0.0012 0.0003 0.0039 -0.0027 -0.0024 0.0011 0.0011 88 O23 3d1+ -0.0007 -0.0003 0.0009 -0.0012 -0.0011 0.0011 0.0003 0.0028 -0.0008 -0.0002 89 O23 3d2+ 0.0022 0.0001 0.0008 -0.0011 0.0019 -0.0005 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0016 0.0084 -0.0299 0.0033 0.0252 -0.0046 -0.0123 -0.0355 91 N12 2px -0.0264 0.0065 0.0039 -0.0101 0.0196 -0.0204 0.0042 0.0631 -0.0082 0.0269 92 N12 2px -0.0585 0.0054 0.0173 0.0042 -0.0111 -0.0017 0.0581 -0.0089 -0.0474 -0.0168 93 N12 2py -0.0370 0.0118 0.0049 -0.0163 0.0291 -0.0003 0.0253 -0.0394 -0.0160 0.0694 94 N12 2py -0.0670 0.0127 -0.0089 0.0124 0.0172 0.0269 0.1538 -0.1386 -0.0991 0.1431 95 N12 2pz -0.0326 0.0102 0.0040 -0.0050 0.0419 0.0076 -0.0710 -0.0244 0.0755 0.0940 96 N12 2pz -0.0556 0.0125 0.0137 -0.0127 0.0104 0.0026 -0.0282 -0.0784 0.0725 0.0850 97 N3 1s -0.0099 -0.0008 0.0011 0.0043 -0.0124 -0.0080 0.0065 0.0096 -0.0032 -0.0159 98 N3 2px -0.0224 -0.0011 0.0025 0.0069 0.0024 -0.0073 -0.0367 0.0006 0.0325 0.0153 99 N3 2px -0.0532 -0.0009 0.0029 -0.0075 0.0318 0.0158 -0.0865 -0.1500 0.0928 0.0682 100 N3 2pz 0.0622 0.0045 -0.0046 -0.0104 0.0188 0.0139 0.0043 0.0076 0.0063 0.0520 101 N3 2pz 0.1051 0.0069 -0.0144 -0.0241 0.0022 0.0097 0.0487 0.0751 -0.0303 0.0619 102 N45 1s 0.0001 0.0020 0.0198 0.0451 -0.0015 0.0144 0.0079 0.0052 0.0250 -0.0404 103 N45 2px -0.0004 -0.0003 -0.0569 -0.0155 0.0303 -0.1005 0.0214 -0.0349 -0.0086 0.0288 104 N45 2px 0.0149 -0.0024 -0.1028 0.0325 0.0618 -0.1064 0.1164 -0.0333 0.0055 -0.0243 105 N45 2py 0.0032 -0.0079 -0.0969 -0.0281 0.0388 0.0472 0.0381 0.0443 -0.0398 0.1016 106 N45 2py 0.0001 -0.0075 -0.1004 0.0708 0.1064 0.1359 0.1707 0.1448 -0.0279 0.1757 107 N45 2pz 0.0015 0.0107 0.0809 0.0958 0.0414 -0.0033 0.0759 0.0184 0.1093 -0.0581 108 N45 2pz -0.0048 0.0004 0.1223 0.0378 -0.0590 -0.0398 -0.0288 0.0742 0.1740 -0.2358 109 N6 1s 0.0016 0.0029 -0.0202 0.0231 0.0017 -0.0153 0.0039 0.0001 0.0144 -0.0194 110 N6 2px 0.0087 0.0116 -0.1123 0.0157 -0.0218 -0.0070 -0.0246 0.0178 0.0207 -0.0477 111 N6 2px 0.0099 0.0169 -0.1576 -0.0211 -0.0508 0.1083 -0.1008 0.0551 0.0314 -0.0558 112 N6 2pz 0.0060 0.0132 -0.0797 0.0499 0.0242 0.0018 0.0468 0.0001 0.0565 -0.0387 113 N6 2pz 0.0135 0.0105 -0.1087 0.0307 -0.0065 0.0394 0.0425 0.0112 0.0837 -0.1170 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0775 -0.0559 -0.0414 -0.0312 -0.0250 -0.0186 -0.0036 0.0089 0.0133 0.0354 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0023 -0.0019 -0.0009 -0.0016 0.0054 -0.0078 0.0024 0.0185 0.0139 0.0007 2 FE1 1s 0.0047 -0.0038 0.0007 -0.0006 0.0113 -0.0168 0.0014 0.0400 0.0093 0.0093 3 FE1 1s 0.0064 -0.0054 -0.0131 -0.0159 0.0140 -0.0183 0.0182 0.0478 0.1152 -0.0288 4 FE1 1s -0.1294 -0.0025 0.3576 0.1645 0.4879 -0.1286 0.4336 0.3996 -2.1834 0.5113 5 FE1 1s -0.2621 0.4977 3.7973 0.1240 -2.8666 0.3166 -0.0239 -5.0601 -0.2702 -2.5229 6 FE1 1s 0.1754 0.3866 1.8700 0.3563 -0.6375 0.2136 -0.4435 -1.8335 -0.6526 -0.5678 7 FE1 2px 0.0023 0.0003 0.0006 -0.0011 -0.0009 0.0025 -0.0015 0.0005 -0.0003 -0.0016 8 FE1 2px 0.0166 0.0024 0.0046 -0.0077 -0.0063 0.0182 -0.0108 0.0038 -0.0023 -0.0113 9 FE1 2px 0.0193 -0.0017 0.0036 -0.0165 0.0035 0.0056 0.0029 -0.0124 -0.0057 0.0056 10 FE1 2px -0.5010 -0.1648 -0.0457 0.3882 -0.0073 0.1687 -0.0840 0.0454 0.0142 -0.0304 11 FE1 2px 0.1029 1.1737 -0.0171 0.1687 -0.4203 0.5359 -0.4043 1.0996 0.1073 -0.9758 12 FE1 2pz -0.0007 -0.0008 0.0000 -0.0004 -0.0010 -0.0030 0.0039 0.0077 -0.0049 -0.0008 13 FE1 2pz -0.0052 -0.0055 -0.0003 -0.0026 -0.0072 -0.0219 0.0280 0.0557 -0.0355 -0.0054 14 FE1 2pz -0.0088 -0.0044 0.0053 0.0030 -0.0431 -0.0163 0.0182 -0.0147 0.0091 -0.0133 15 FE1 2pz 0.0851 0.0111 -0.3071 -0.1627 0.2908 0.2346 -0.6244 0.4117 0.5594 0.1550 16 FE1 2pz -0.1651 -0.3840 -1.2341 -0.2075 1.2395 -0.4397 1.1006 3.6208 0.2228 1.4223 17 FE1 3d0 0.0040 0.0004 0.0056 0.0008 0.0338 -0.0104 0.0663 0.0456 0.0798 0.0196 18 FE1 3d0 0.0030 0.0021 0.0226 0.0028 0.0266 -0.0096 0.0861 0.0116 -0.0009 -0.0163 19 FE1 3d0 0.0194 0.0098 -0.3599 0.2044 -0.5080 -0.0397 -0.3980 -0.9826 0.1903 0.1065 20 FE1 3d1+ -0.0159 -0.0260 0.0032 0.0112 -0.0108 0.0658 -0.0048 -0.0087 -0.0067 0.0051 21 FE1 3d1+ 0.0140 0.0029 0.0019 0.0005 -0.0186 0.0434 -0.0036 0.0035 0.0022 0.0020 22 FE1 3d1+ 0.1506 -0.0188 -0.0214 0.0674 0.2885 -0.2056 0.1895 -0.2836 -0.1505 0.2437 23 FE1 3d2+ 0.0128 0.0166 -0.0016 -0.0040 -0.0182 0.0392 0.0088 0.0260 0.0084 -0.0119 24 FE1 3d2+ -0.0169 -0.0238 0.0040 -0.0110 -0.0270 0.0303 -0.0081 0.0279 0.0182 -0.0164 25 FE1 3d2+ 0.3231 0.5338 -0.0819 0.3732 0.2768 -0.0789 0.1870 -0.1627 -0.2178 0.1937 26 FE1 4f0 0.0003 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0022 -0.0006 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0001 -0.0002 0.0003 -0.0004 -0.0003 0.0002 -0.0002 -0.0009 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0005 0.0002 -0.0015 0.0001 -0.0008 0.0003 0.0007 29 FE1 4f3+ -0.0001 0.0000 0.0005 -0.0001 0.0005 -0.0003 -0.0007 -0.0002 -0.0013 0.0002 30 FE2 1s -0.0001 -0.0018 0.0061 0.0057 -0.0366 -0.0009 -0.0435 0.0185 0.0419 0.0959 31 FE2 1s 0.0013 -0.0047 0.0070 0.0113 -0.0841 -0.0029 -0.0860 0.0378 0.0760 0.1993 32 FE2 1s -0.0072 -0.0012 0.0414 0.0201 -0.0857 0.0002 -0.1553 0.0607 0.1786 0.3075 33 FE2 1s -0.0354 -0.0408 -0.2028 0.0131 -0.1570 -0.2962 1.7087 -0.4367 -2.2940 -2.2808 34 FE2 1s -0.2222 -0.5648 -3.4167 -0.1514 1.9048 -0.4973 -0.7566 5.5813 3.3450 3.9009 35 FE2 1s 0.1297 -0.3392 -2.0656 -0.3743 1.0726 -0.0196 0.3654 1.5566 0.2891 0.3029 36 FE2 2px 0.0019 0.0000 0.0003 -0.0038 -0.0035 0.0039 -0.0016 0.0039 0.0018 -0.0053 37 FE2 2px 0.0138 0.0002 0.0023 -0.0280 -0.0256 0.0285 -0.0120 0.0286 0.0134 -0.0392 38 FE2 2px 0.0063 0.0058 -0.0014 0.0064 -0.0168 0.0223 -0.0088 0.0208 0.0054 -0.0244 39 FE2 2px -0.3276 -0.3457 0.0229 -0.0587 0.3474 -0.3896 0.2167 -0.5037 -0.1241 0.5720 40 FE2 2px 1.0865 -0.3755 0.2447 -1.5379 -0.4845 -0.4392 -0.2547 0.0818 0.2808 -0.2710 41 FE2 2pz 0.0014 0.0006 -0.0019 -0.0017 0.0107 0.0029 -0.0008 -0.0024 0.0029 -0.0048 42 FE2 2pz 0.0100 0.0045 -0.0137 -0.0123 0.0789 0.0215 -0.0056 -0.0179 0.0211 -0.0355 43 FE2 2pz 0.0086 0.0030 -0.0026 0.0010 0.0136 0.0059 0.0140 -0.0461 -0.0221 -0.0194 44 FE2 2pz -0.1774 -0.0920 0.0879 0.0332 -0.6790 -0.2385 -0.1230 1.1721 0.0378 0.7748 45 FE2 2pz 0.2020 -0.3085 -2.8890 -0.5843 2.2653 0.2974 -0.8300 2.2489 1.0226 0.8902 46 FE2 3d0 -0.0047 0.0098 0.0738 0.0134 0.0116 -0.0006 0.0233 -0.0229 0.0277 -0.0005 47 FE2 3d0 0.0023 0.0070 0.0372 0.0115 0.0666 -0.0043 0.0506 0.0047 -0.0464 -0.0146 48 FE2 3d0 -0.0628 -0.1310 -0.4591 -0.4190 -0.7183 0.1825 -1.1851 1.0611 0.6693 0.3684 49 FE2 3d1+ -0.0017 0.0488 -0.0033 0.0091 0.0032 -0.0107 0.0054 -0.0057 -0.0041 0.0156 50 FE2 3d1+ -0.0335 0.0035 -0.0060 0.0099 -0.0024 0.0057 -0.0006 0.0016 0.0033 -0.0134 51 FE2 3d1+ 0.0391 -0.3000 0.0958 -0.2638 0.0584 -0.0567 -0.1048 0.0592 0.0608 -0.1294 52 FE2 3d2+ 0.0468 -0.0310 0.0069 -0.0114 -0.0004 -0.0077 -0.0073 0.0036 -0.0020 -0.0026 53 FE2 3d2+ -0.0149 -0.0296 0.0073 -0.0049 -0.0005 0.0096 -0.0119 0.0118 0.0071 -0.0105 54 FE2 3d2+ 0.3793 0.3111 -0.0930 0.0793 -0.0272 -0.2198 0.1595 -0.2155 -0.0285 0.2082 55 FE2 4f0 -0.0008 0.0005 0.0020 0.0007 0.0004 -0.0003 0.0013 0.0001 -0.0015 -0.0007 56 FE2 4f1+ -0.0013 0.0006 0.0003 -0.0020 -0.0010 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0012 -0.0013 0.0007 -0.0015 -0.0006 0.0006 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0014 0.0003 0.0000 -0.0001 0.0001 -0.0001 -0.0009 0.0007 59 H1 1s -0.0298 -0.0502 -0.0123 0.0005 -0.0140 0.0154 0.0270 0.0004 -0.0796 -0.0113 60 H1 1s 0.2905 0.2904 0.0417 -0.1410 -0.1219 -0.1012 0.0933 0.1335 -0.2557 -0.2212 61 H23 1s 0.0084 0.0388 -0.0282 -0.0021 -0.0510 -0.0478 0.0104 0.0308 -0.1298 -0.0581 62 H23 1s -0.2155 -0.2834 0.0599 0.1306 0.1107 0.0535 0.3381 -0.0220 -0.5501 -0.3309 63 O1 1s -0.0445 -0.0402 -0.0002 0.0279 0.0086 -0.0100 0.0515 -0.0233 -0.0373 -0.0040 64 O1 1s 0.0472 0.0362 0.0204 -0.0483 -0.0319 0.0496 -0.1348 0.0848 0.1198 0.0234 65 O1 2px 0.0762 0.1205 0.0220 -0.0037 0.0432 -0.0503 0.0107 -0.0093 0.0667 -0.0660 66 O1 2px 0.0302 0.1315 0.0235 0.0130 0.0358 -0.0846 -0.0432 -0.0268 0.1931 -0.0637 67 O1 2px -1.5085 -1.6588 -0.1568 0.6565 -0.0641 0.3310 0.3671 -0.3381 -0.7961 0.8866 68 O1 2pz -0.0169 0.0163 0.0493 0.0667 0.0836 0.0315 -0.0174 0.0409 -0.0535 -0.0496 69 O1 2pz -0.0146 0.0167 0.0773 0.0795 0.2069 0.0427 -0.0127 0.0643 -0.1085 -0.0417 70 O1 2pz 0.2427 -0.3358 -0.3903 -0.4473 -0.6460 -0.7210 0.5166 -1.1152 0.4080 0.2225 71 O1 3d0 -0.0020 0.0013 0.0000 0.0021 0.0018 -0.0029 0.0007 -0.0032 0.0016 0.0027 72 O1 3d1+ 0.0001 -0.0011 -0.0012 -0.0007 -0.0026 -0.0024 0.0047 -0.0065 -0.0013 -0.0055 73 O1 3d2+ 0.0016 0.0017 -0.0012 -0.0031 -0.0024 -0.0008 0.0004 0.0023 -0.0092 -0.0056 74 O23 1s 0.0170 0.0383 0.0099 -0.0256 -0.0412 -0.0142 0.0444 0.0264 -0.0520 -0.1038 75 O23 1s 0.0450 -0.0247 0.0229 0.0678 0.1200 0.0297 -0.0909 -0.0693 0.1177 0.4218 76 O23 2px -0.0838 0.0347 -0.0189 -0.0961 -0.1097 -0.0540 -0.1128 0.0941 -0.0146 -0.0577 77 O23 2px -0.1131 0.0404 -0.0147 -0.1415 -0.1474 -0.0924 -0.1443 0.1679 -0.0865 -0.1527 78 O23 2px -0.0955 -0.2369 -0.1883 1.4667 1.7225 0.3495 1.2128 -1.7047 -0.1362 1.2717 79 O23 2py 0.1071 0.0918 -0.0511 0.0482 -0.0740 -0.0743 -0.0403 0.0385 -0.0940 0.1226 80 O23 2py 0.0914 0.1067 -0.0522 0.0919 0.0154 -0.1169 0.0258 0.0388 -0.2933 0.1556 81 O23 2py -1.1372 -1.5085 0.3279 -0.1914 0.9536 0.8390 -0.0845 -0.4275 1.1838 -0.7591 82 O23 2pz 0.0126 -0.0001 0.1151 -0.0870 0.1518 -0.0173 0.0100 0.0300 -0.0745 -0.0542 83 O23 2pz 0.0114 0.0147 0.1735 -0.1266 0.3228 0.0112 0.0007 0.0835 -0.1399 -0.0509 84 O23 2pz -0.1539 0.2956 -0.9899 1.3700 -1.0500 -0.0178 0.5928 -0.8614 0.4414 -0.7535 85 O23 3d2- -0.0030 -0.0041 -0.0028 0.0025 -0.0005 -0.0020 0.0027 -0.0003 -0.0157 -0.0045 86 O23 3d1- 0.0016 -0.0033 0.0033 -0.0003 0.0057 -0.0017 -0.0093 0.0057 0.0010 0.0143 87 O23 3d0 0.0020 -0.0008 0.0019 -0.0017 -0.0007 0.0047 -0.0008 -0.0008 0.0039 -0.0010 88 O23 3d1+ -0.0030 0.0045 0.0008 -0.0036 0.0017 0.0061 -0.0010 0.0040 0.0017 0.0101 89 O23 3d2+ -0.0030 -0.0021 0.0017 -0.0011 0.0005 -0.0016 -0.0027 0.0004 0.0102 0.0022 90 N12 1s 0.0060 -0.0028 0.0040 0.0020 0.0144 -0.0022 -0.0017 0.0602 -0.0416 0.0111 91 N12 2px -0.0526 -0.0170 -0.0146 -0.0471 0.0348 -0.2296 0.0337 -0.1451 0.0532 0.0868 92 N12 2px -0.2854 -0.2263 -0.0878 -0.1357 0.0187 -0.6273 -0.0288 -0.4215 0.2288 0.3051 93 N12 2py 0.0171 0.0016 -0.0265 0.0523 -0.0621 0.1601 0.1068 -0.0508 0.0693 0.0307 94 N12 2py 0.1390 0.1236 -0.2005 0.2688 -0.1159 0.4589 0.2764 -0.2204 0.1618 0.2739 95 N12 2pz -0.0321 -0.0200 0.0409 -0.0197 0.0138 -0.0224 -0.2252 -0.1886 -0.0767 -0.0932 96 N12 2pz -0.0789 -0.0576 0.1392 -0.0752 0.0868 -0.0382 -0.5960 -0.5010 -0.1813 -0.4248 97 N3 1s 0.0001 0.0013 0.0017 -0.0024 0.0111 -0.0088 0.0034 0.0213 -0.0221 0.0152 98 N3 2px 0.0131 0.0150 0.0147 0.0146 0.0077 0.0867 -0.0375 -0.0919 -0.0467 0.0923 99 N3 2px -0.0046 0.0212 0.0844 0.0839 0.0878 0.2286 -0.0037 -0.3023 -0.1653 0.3000 100 N3 2pz 0.0138 0.0326 0.0026 0.0054 -0.0361 0.0727 -0.0583 -0.0868 0.0037 -0.0268 101 N3 2pz 0.0704 0.1103 0.0307 0.0104 -0.0204 0.2019 -0.1082 -0.2220 0.0029 -0.0903 102 N45 1s 0.0015 -0.0122 -0.0020 0.0026 -0.0760 -0.0058 -0.0066 0.0026 -0.0148 0.0224 103 N45 2px -0.1922 0.1607 0.0041 0.2302 0.0748 -0.0452 -0.0249 0.0260 0.0269 -0.1027 104 N45 2px -0.7122 0.3485 0.0090 0.6493 0.1928 -0.1027 -0.1664 0.0687 0.0925 -0.3779 105 N45 2py 0.1144 -0.1280 0.1024 0.0373 0.0841 -0.0095 0.0191 0.0090 0.0124 -0.1269 106 N45 2py 0.4531 -0.3016 0.2175 0.0385 0.1133 -0.0659 0.0293 -0.1009 -0.0129 -0.3632 107 N45 2pz 0.0693 -0.0676 0.2535 0.1444 -0.2012 -0.0836 -0.0442 0.0352 0.0722 0.0390 108 N45 2pz 0.1266 -0.2545 0.6475 0.4184 -1.3890 -0.2739 -0.5779 0.5220 0.6020 0.1900 109 N6 1s -0.0022 0.0055 -0.0018 0.0117 -0.0260 -0.0124 0.0048 -0.0110 -0.0189 0.0328 110 N6 2px 0.0153 -0.0451 -0.0569 0.1660 -0.0267 -0.0517 -0.0504 0.0027 0.0040 0.0550 111 N6 2px 0.0383 -0.1097 -0.1487 0.5568 0.0338 -0.2579 -0.0428 -0.0596 -0.0238 0.3679 112 N6 2pz -0.1022 0.0840 0.1231 -0.0822 -0.0785 0.0353 0.0570 -0.0301 -0.0054 0.0889 113 N6 2pz -0.3121 0.2128 0.3278 -0.3093 -0.4651 0.0722 0.0511 -0.0002 0.0652 0.4882 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0502 0.0763 0.0896 0.1145 0.1241 0.1578 0.1619 0.1975 0.2050 0.2178 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0323 -0.0049 -0.0611 -0.0032 0.0827 -0.0270 0.0314 -0.0043 0.0108 -0.0079 2 FE1 1s -0.0625 -0.0098 -0.1173 0.0031 0.1633 -0.0296 0.0456 0.0054 0.0143 -0.0133 3 FE1 1s -0.1076 -0.0190 -0.2187 -0.0549 0.2716 -0.1983 0.1807 -0.0732 0.0656 -0.0373 4 FE1 1s 0.8062 0.6346 1.7641 1.3299 -0.2528 2.7028 -2.1011 0.1494 -0.3124 0.1530 5 FE1 1s -1.5653 4.2876 5.5972 4.9647 6.2971 -4.8952 4.8271 4.3729 2.5905 -2.1621 6 FE1 1s -0.1769 0.4983 0.5709 0.5228 0.3801 -0.3553 0.4051 0.3424 0.0148 -0.0937 7 FE1 2px 0.0021 0.0045 -0.0027 0.0026 0.0007 -0.0103 -0.0122 -0.0034 -0.0062 -0.0005 8 FE1 2px 0.0150 0.0326 -0.0196 0.0190 0.0054 -0.0752 -0.0885 -0.0246 -0.0451 -0.0037 9 FE1 2px 0.0151 0.0318 -0.0293 0.0264 -0.0027 -0.0568 -0.0682 -0.0184 -0.0487 -0.0196 10 FE1 2px -0.2287 -0.8014 0.6339 -0.3781 0.1647 0.7226 0.9357 0.1857 0.7908 0.3151 11 FE1 2px -0.5182 0.3737 0.7262 -0.6425 0.3616 -0.5545 -0.7566 0.1511 -0.0388 -0.5353 12 FE1 2pz -0.0008 -0.0003 -0.0026 -0.0022 -0.0004 -0.0104 0.0099 0.0007 -0.0009 -0.0001 13 FE1 2pz -0.0056 -0.0022 -0.0192 -0.0160 -0.0031 -0.0755 0.0723 0.0050 -0.0067 -0.0009 14 FE1 2pz -0.0219 0.0151 0.0026 0.0104 0.0256 -0.0767 0.0728 0.0416 -0.0187 -0.0038 15 FE1 2pz 0.2952 -0.6318 -0.1722 -0.8411 -1.7503 0.7486 -0.9988 -0.7496 0.4505 0.1836 16 FE1 2pz 0.7049 -1.4387 -1.7060 -1.4987 -1.4021 1.1552 -1.2219 -1.3412 -0.4117 0.4486 17 FE1 3d0 -0.0077 0.0180 0.0213 0.0265 0.0516 0.0389 -0.0246 -0.0866 0.0389 -0.0100 18 FE1 3d0 0.0093 0.0506 0.0719 0.0519 0.0504 0.0299 -0.0157 -0.1212 0.0452 -0.0092 19 FE1 3d0 -0.4245 -0.1737 -0.9188 -0.0356 0.3672 -0.2785 0.4478 3.0358 -1.7075 0.1780 20 FE1 3d1+ 0.0203 0.0007 -0.0008 -0.0063 0.0030 -0.0416 -0.0373 -0.0055 -0.0004 -0.0340 21 FE1 3d1+ 0.0217 0.0106 0.0019 -0.0292 0.0058 0.0117 0.0286 0.0032 0.0463 -0.0266 22 FE1 3d1+ -0.2781 -0.0954 -0.0050 0.1034 -0.0917 0.1686 0.0162 -0.0290 -0.2057 -0.3053 23 FE1 3d2+ 0.0083 0.0171 -0.0015 0.0007 -0.0010 0.0151 0.0273 0.0107 0.0476 -0.0013 24 FE1 3d2+ 0.0274 0.0121 -0.0039 0.0181 0.0022 -0.0236 0.0011 0.0080 0.0417 0.0474 25 FE1 3d2+ -0.5480 -0.1724 0.0954 -0.1306 -0.0462 -0.0046 -0.3601 0.0295 -0.6793 -0.1330 26 FE1 4f0 -0.0012 0.0009 -0.0002 0.0011 0.0018 0.0009 0.0004 0.0017 -0.0007 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0000 0.0005 -0.0012 0.0001 -0.0004 -0.0004 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0002 0.0005 0.0008 0.0007 0.0012 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0015 0.0015 -0.0015 -0.0009 0.0006 -0.0001 30 FE2 1s -0.0215 0.0212 0.0220 0.0282 0.0079 0.0134 -0.0070 -0.0176 -0.0108 0.0041 31 FE2 1s -0.0466 0.0429 0.0466 0.0647 0.0265 0.0410 -0.0277 -0.0440 -0.0150 0.0092 32 FE2 1s -0.0614 0.0737 0.0684 0.0658 -0.0213 -0.0191 0.0394 -0.0265 -0.0722 0.0123 33 FE2 1s 0.4389 -0.3543 -0.3655 0.0648 1.1895 1.6285 -1.5848 -1.0590 1.3521 -0.1789 34 FE2 1s 0.5037 -4.3999 -6.5891 -5.4201 -5.8978 3.2902 -3.4806 -3.7450 -2.9083 2.1305 35 FE2 1s 0.3889 -0.4931 -0.3968 -0.5846 -0.7026 0.2223 -0.2830 -0.5456 -0.0598 0.1190 36 FE2 2px 0.0015 -0.0103 -0.0011 0.0162 -0.0019 -0.0013 0.0006 -0.0029 -0.0036 -0.0024 37 FE2 2px 0.0111 -0.0757 -0.0078 0.1194 -0.0137 -0.0095 0.0047 -0.0215 -0.0266 -0.0173 38 FE2 2px -0.0097 -0.0537 -0.0063 0.0684 -0.0164 -0.0086 -0.0056 -0.0108 -0.0145 -0.0401 39 FE2 2px 0.2450 1.2635 -0.1429 -1.3071 0.2018 0.1598 -0.0033 0.1780 0.2223 0.7432 40 FE2 2px 1.0068 0.0968 -0.3899 0.5169 -0.0559 0.6155 0.7456 -0.0479 -0.0703 -0.0979 41 FE2 2pz -0.0003 -0.0004 -0.0015 0.0037 0.0108 0.0085 -0.0073 0.0039 0.0043 -0.0026 42 FE2 2pz -0.0021 -0.0033 -0.0113 0.0270 0.0799 0.0634 -0.0545 0.0288 0.0320 -0.0189 43 FE2 2pz -0.0073 0.0354 0.0362 0.0553 0.0706 0.0273 -0.0127 0.0199 0.0015 -0.0099 44 FE2 2pz 0.1771 -0.5545 -0.4241 -0.8667 -1.3349 0.1819 -0.4247 -1.5979 0.4348 0.2557 45 FE2 2pz 0.5200 -1.4296 -1.7518 -1.7233 -1.9606 0.9094 -1.0231 -1.1764 -0.5878 0.5288 46 FE2 3d0 -0.0099 0.0223 0.0062 0.0205 0.0467 0.0140 0.0019 -0.0487 -0.0114 0.0021 47 FE2 3d0 0.0198 0.0266 0.0211 0.0200 0.0133 0.0417 -0.0206 -0.0542 -0.0045 0.0016 48 FE2 3d0 0.0373 -1.0879 -0.4713 -0.9815 -1.2861 -0.3659 -0.3635 0.4763 1.2378 -0.1440 49 FE2 3d1+ -0.0152 0.0123 0.0166 -0.0420 0.0167 0.0049 -0.0082 -0.0109 -0.0472 0.0332 50 FE2 3d1+ 0.0014 -0.0350 -0.0158 0.0419 -0.0069 0.0036 -0.0058 -0.0155 -0.0545 0.0095 51 FE2 3d1+ 0.3593 0.2328 0.0917 0.1661 0.0653 -0.3134 -0.0203 0.3677 1.4158 0.3569 52 FE2 3d2+ 0.0022 0.0222 0.0123 -0.0120 0.0033 -0.0287 -0.0172 0.0161 0.0873 -0.0236 53 FE2 3d2+ 0.0214 0.0084 -0.0064 0.0319 -0.0093 -0.0359 -0.0220 0.0177 0.0642 0.0326 54 FE2 3d2+ -0.1405 -0.3638 -0.2066 -0.0947 0.0087 0.8546 0.6018 -0.4214 -2.0138 0.4508 55 FE2 4f0 0.0007 0.0005 0.0009 0.0011 -0.0003 -0.0004 0.0009 0.0008 -0.0011 0.0003 56 FE2 4f1+ -0.0002 0.0001 -0.0009 0.0015 -0.0010 0.0000 0.0001 -0.0003 0.0002 -0.0038 57 FE2 4f2+ -0.0001 -0.0007 -0.0010 0.0013 -0.0008 0.0002 -0.0004 -0.0004 -0.0012 -0.0027 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0018 0.0019 0.0017 -0.0016 -0.0003 0.0011 -0.0004 59 H1 1s -0.0061 0.0018 -0.0018 -0.0270 -0.0886 -0.0255 0.0387 0.0337 -0.0014 -0.1575 60 H1 1s 0.0782 0.0124 0.0628 -0.2975 -0.8363 -0.2292 0.5783 0.1510 -0.2095 -2.1793 61 H23 1s 0.0687 -0.0243 0.0323 -0.0403 -0.1074 -0.0839 0.0423 0.0637 -0.0460 0.1739 62 H23 1s 0.4620 -0.0982 0.3540 -0.2900 -0.9033 -1.1049 0.5377 0.2919 -0.2686 2.2269 63 O1 1s 0.0096 0.0030 0.0236 -0.0476 -0.0756 -0.0117 0.0598 -0.0080 0.0174 -0.0225 64 O1 1s 0.0046 -0.0787 -0.1531 0.5063 0.4078 0.0757 -0.6154 -0.0556 -0.0277 0.1898 65 O1 2px 0.0564 0.0119 0.0444 -0.0402 0.0021 -0.0148 0.0002 -0.0042 0.0467 0.2227 66 O1 2px 0.0963 -0.0127 0.0464 -0.1233 0.0817 -0.0322 0.0071 0.0928 0.1773 0.7211 67 O1 2px -0.3262 -0.2578 -0.4227 0.5456 0.6681 0.3924 -0.9740 0.1899 0.6121 1.7888 68 O1 2pz -0.0532 -0.0095 0.0370 -0.0756 0.0840 -0.0839 -0.0131 0.0308 -0.0242 0.0000 69 O1 2pz -0.0950 -0.0011 0.1776 -0.1379 0.1846 -0.1946 -0.0330 0.0860 -0.0640 0.0194 70 O1 2pz 0.8894 0.8869 -2.9905 -0.3776 -0.8784 1.4161 0.1128 -0.4308 -1.7744 0.8474 71 O1 3d0 -0.0002 -0.0006 0.0010 -0.0019 0.0076 0.0144 -0.0042 -0.0027 -0.0068 0.0067 72 O1 3d1+ 0.0012 0.0067 -0.0143 -0.0046 0.0030 -0.0033 -0.0006 -0.0018 -0.0001 -0.0007 73 O1 3d2+ 0.0022 -0.0010 0.0003 -0.0023 -0.0081 0.0012 -0.0020 0.0063 -0.0046 -0.0156 74 O23 1s 0.0686 0.0009 0.0626 -0.0097 -0.1157 -0.0981 0.0320 -0.0598 -0.0461 0.0372 75 O23 1s -0.2718 0.0497 -0.1588 -0.0784 0.7589 1.0126 -0.3189 0.2502 0.3011 -0.2890 76 O23 2px 0.0706 0.0055 0.0283 -0.0101 0.1103 0.0277 -0.0330 -0.0229 -0.1882 0.0613 77 O23 2px 0.1946 0.0405 0.1470 -0.0822 0.2033 0.1155 -0.0154 -0.1120 -0.4540 0.1932 78 O23 2px -1.4996 -0.8148 -0.5116 0.7210 -1.3993 -0.8673 0.4140 -0.6604 -1.4713 1.4648 79 O23 2py -0.0252 0.0209 -0.0249 0.0136 0.0724 -0.0074 0.0114 0.0823 0.1588 0.2001 80 O23 2py 0.0560 0.1266 0.0984 0.0511 0.1057 -0.0698 0.0478 0.0664 0.4817 0.6720 81 O23 2py 0.8177 0.5349 0.6571 -0.6236 -0.8294 -1.7124 1.0435 -0.2760 0.8479 1.3258 82 O23 2pz 0.0589 0.0084 -0.1188 0.0776 0.0604 -0.0226 0.1440 0.0786 0.0017 -0.0267 83 O23 2pz 0.1566 0.1084 -0.1368 0.2269 0.0754 -0.0311 0.3118 0.2083 -0.0231 -0.0709 84 O23 2pz -1.6547 -2.4875 -1.3671 -1.8268 -0.2955 0.5611 -1.6552 -0.3321 -1.3112 0.5141 85 O23 3d2- 0.0077 -0.0026 0.0028 -0.0112 -0.0100 0.0031 0.0020 0.0186 0.0115 0.0151 86 O23 3d1- 0.0056 0.0138 0.0086 0.0015 -0.0110 -0.0003 -0.0115 0.0036 -0.0003 -0.0024 87 O23 3d0 -0.0002 0.0015 -0.0003 0.0104 0.0113 0.0116 -0.0181 -0.0043 0.0145 -0.0094 88 O23 3d1+ 0.0057 0.0007 0.0034 0.0081 -0.0074 0.0099 0.0064 0.0018 -0.0061 0.0018 89 O23 3d2+ 0.0002 0.0076 0.0034 -0.0096 0.0100 0.0053 0.0089 -0.0019 0.0177 -0.0093 90 N12 1s -0.0004 -0.0111 -0.0552 -0.0211 0.0310 -0.0514 -0.0231 -0.0267 -0.0182 0.0033 91 N12 2px 0.1351 -0.1922 0.1150 0.0468 0.0026 -0.0605 -0.0691 0.0291 0.0156 -0.0434 92 N12 2px 0.5438 -0.8737 0.4414 0.1380 -0.0690 -0.1035 -0.2829 0.4917 0.2517 -0.1566 93 N12 2py 0.0970 0.0648 0.0626 -0.0109 -0.0598 0.0774 -0.0321 0.0803 -0.0628 0.0384 94 N12 2py 0.1756 0.0626 0.1387 -0.1961 -0.4693 0.9413 -0.0822 1.0116 -0.5022 0.0913 95 N12 2pz -0.1152 0.0546 0.0066 0.0427 -0.1281 0.0519 -0.0060 -0.1610 0.0232 0.0817 96 N12 2pz -0.2964 0.1768 0.2172 0.0753 -0.8060 0.8101 -0.0358 -1.5959 0.7665 0.3189 97 N3 1s -0.0051 -0.0188 -0.0278 -0.0060 0.0070 0.0276 0.0519 -0.0055 0.0137 0.0021 98 N3 2px 0.1470 -0.0856 -0.0362 -0.0416 0.0710 -0.0503 0.0145 -0.0539 0.0185 -0.0107 99 N3 2px 0.4487 -0.3815 0.0117 -0.2064 0.4580 -0.1263 0.5099 -0.5907 0.4200 -0.1648 100 N3 2pz 0.0780 0.0010 0.0731 -0.0417 -0.0054 -0.0023 -0.0535 -0.0934 0.0137 -0.0604 101 N3 2pz 0.2733 0.0203 0.2922 -0.1218 -0.1368 -0.1235 -0.6673 -0.7211 0.0456 -0.1527 102 N45 1s 0.0093 0.0057 0.0298 0.0640 0.0006 -0.0098 0.0405 -0.0150 -0.0056 0.0145 103 N45 2px 0.1068 0.0491 -0.1341 0.0262 -0.0494 -0.0159 -0.0499 0.0454 0.1032 -0.0504 104 N45 2px 0.4737 0.3949 -0.5787 0.2073 -0.2004 -0.3089 -0.4333 0.5284 1.2691 -0.3922 105 N45 2py 0.0184 -0.0967 -0.0250 -0.1360 0.0134 0.0493 -0.0280 0.0387 0.0075 0.0225 106 N45 2py -0.1580 -0.4189 -0.0606 -0.9125 0.2415 0.4742 -0.1732 0.3601 -0.4989 0.0481 107 N45 2pz 0.0369 -0.0127 -0.0536 -0.0070 -0.0292 0.0509 -0.0164 0.0305 -0.0377 -0.0394 108 N45 2pz 0.1998 -0.7527 -0.6746 -0.2639 -0.7505 0.2388 -0.0941 0.0920 -0.1184 -0.0816 109 N6 1s -0.0216 0.0360 0.0268 -0.0292 0.0052 -0.0193 -0.0081 -0.0042 0.0021 -0.0128 110 N6 2px 0.0185 0.0700 0.0354 0.0076 0.0176 -0.0048 0.0255 -0.0163 -0.0425 0.0253 111 N6 2px 0.0373 0.5223 0.1797 -0.3172 0.0625 0.0161 0.1560 -0.3246 -0.4290 0.0278 112 N6 2pz -0.1005 -0.0424 -0.0123 -0.0207 -0.0304 -0.0203 -0.0461 0.0356 0.0356 0.0642 113 N6 2pz -0.4339 -0.1858 -0.1202 -0.5859 -0.3401 -0.2508 -0.3822 0.2375 0.6332 0.1457 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2645 0.2815 0.3118 0.3476 0.3735 0.3865 0.6496 0.7168 0.7895 0.8009 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0035 0.0024 0.0173 -0.0139 0.0913 0.0351 0.0320 -0.0040 0.0030 -0.0074 2 FE1 1s -0.0017 -0.0005 0.0363 -0.0244 0.1653 0.0627 0.0952 -0.0108 -0.0064 -0.0047 3 FE1 1s -0.0351 0.0307 0.0548 -0.0651 0.4046 0.1591 -0.0061 -0.0039 0.0716 -0.0714 4 FE1 1s 0.4714 -0.3724 -0.0020 0.4096 -2.5984 -1.7333 0.3719 0.0137 -0.9754 -0.3619 5 FE1 1s -2.4270 3.1656 0.9970 1.9299 -3.8174 12.5731 1.9500 -0.3417 3.7269 2.6321 6 FE1 1s -0.0774 0.1890 -0.2972 0.1854 -0.3295 0.7523 -0.0658 -0.0391 0.0522 -0.0049 7 FE1 2px 0.0010 -0.0013 0.0001 -0.0177 -0.0032 0.0040 0.0023 0.0037 -0.0136 0.0067 8 FE1 2px 0.0074 -0.0092 0.0008 -0.1297 -0.0233 0.0297 0.0168 0.0280 -0.1017 0.0502 9 FE1 2px 0.0331 -0.0034 0.0026 -0.1382 -0.0273 0.0225 -0.0083 -0.0162 0.0616 -0.0344 10 FE1 2px -0.9947 -0.6619 -0.0940 2.2190 0.4601 -0.3683 0.0835 0.3643 -0.2390 0.1421 11 FE1 2px 0.0788 0.4713 -0.0547 1.0476 0.2242 -0.5494 -0.1225 -0.3317 0.4041 -0.1976 12 FE1 2pz -0.0017 0.0013 -0.0030 0.0029 -0.0167 0.0049 0.0127 -0.0013 -0.0096 -0.0047 13 FE1 2pz -0.0127 0.0092 -0.0221 0.0210 -0.1223 0.0363 0.0945 -0.0099 -0.0720 -0.0354 14 FE1 2pz -0.0114 0.0089 -0.0386 0.0340 -0.1728 -0.0097 -0.0652 0.0093 0.0401 0.0785 15 FE1 2pz 0.0357 -0.0653 1.4247 -0.6658 3.3255 0.3865 0.4836 -0.0901 0.4581 -0.1683 16 FE1 2pz 0.4417 -0.7054 0.1023 -0.5444 0.9624 -2.9336 -0.5204 0.1354 -0.6166 -0.5823 17 FE1 3d0 -0.0074 0.0227 -0.0593 0.0259 -0.0557 0.0648 -0.1431 0.0193 0.1099 0.3023 18 FE1 3d0 0.0000 0.0210 -0.0870 0.0018 0.0214 0.0261 0.1950 -0.0261 -0.1532 -0.4463 19 FE1 3d0 0.4251 -0.8807 -0.6226 -0.1653 -1.0428 -2.9631 -1.2538 0.2588 -1.0469 0.2421 20 FE1 3d1+ 0.0832 0.0091 0.0052 0.0117 -0.0032 0.0044 -0.0112 -0.0253 0.1386 -0.1065 21 FE1 3d1+ 0.0872 -0.0077 0.0010 0.0532 0.0166 -0.0175 0.0566 0.0884 -0.4429 0.2763 22 FE1 3d1+ -1.6449 0.9396 -0.0862 -2.3226 -0.3078 -0.1339 -0.1437 -0.4991 0.7204 -0.3825 23 FE1 3d2+ 0.0679 -0.0734 -0.0036 -0.0048 -0.0098 0.0005 0.0026 0.0518 -0.0262 -0.0041 24 FE1 3d2+ 0.1005 -0.0864 0.0050 -0.0040 -0.0088 0.0379 -0.0279 -0.1061 0.1769 -0.0450 25 FE1 3d2+ -2.1976 2.0331 -0.0215 0.5794 0.3219 -0.5680 0.0310 -0.2982 -0.1683 -0.0325 26 FE1 4f0 0.0003 -0.0005 -0.0028 -0.0007 0.0021 -0.0011 -0.0036 0.0005 0.0012 0.0043 27 FE1 4f1+ -0.0003 0.0004 -0.0003 -0.0032 -0.0005 -0.0007 -0.0005 0.0006 0.0015 -0.0016 28 FE1 4f2+ -0.0002 0.0013 0.0001 0.0038 0.0010 -0.0005 0.0003 0.0006 -0.0008 0.0001 29 FE1 4f3+ 0.0010 -0.0007 0.0006 -0.0005 0.0033 -0.0001 0.0004 -0.0001 -0.0003 -0.0011 30 FE2 1s 0.0066 0.0025 -0.0968 -0.0002 -0.0023 -0.0224 0.0107 0.0010 -0.0051 0.0024 31 FE2 1s 0.0127 0.0077 -0.2024 -0.0025 -0.0024 -0.0593 0.0726 0.0001 0.0190 0.0389 32 FE2 1s 0.0277 -0.0029 -0.3411 0.0076 -0.0200 -0.0307 -0.1816 0.0127 -0.1544 -0.1366 33 FE2 1s -0.1626 0.2540 2.6095 0.1275 -0.1300 0.9004 1.8328 -0.2199 1.0414 0.2687 34 FE2 1s 2.1849 -3.1345 -0.8727 -2.0220 3.7272 -12.5049 -2.3493 0.4049 -3.8031 -2.5979 35 FE2 1s 0.1020 -0.1847 0.0694 -0.1936 0.5580 -0.7319 -0.1447 0.0468 -0.0397 -0.0096 36 FE2 2px -0.0099 -0.0110 -0.0006 0.0126 0.0030 -0.0013 -0.0007 -0.0186 -0.0041 0.0018 37 FE2 2px -0.0740 -0.0822 -0.0048 0.0938 0.0224 -0.0098 -0.0051 -0.1410 -0.0315 0.0136 38 FE2 2px -0.0509 -0.0407 -0.0007 0.0668 0.0124 -0.0064 0.0052 0.0931 0.0197 -0.0099 39 FE2 2px 0.7734 0.3075 0.0242 -1.9521 -0.4345 0.3736 -0.0758 -0.4241 0.1994 -0.0835 40 FE2 2px 0.7827 0.7976 0.0517 -0.6794 -0.1196 -0.0438 0.0575 0.6615 -0.0810 0.0929 41 FE2 2pz -0.0003 0.0025 -0.0116 0.0027 -0.0024 0.0157 -0.0234 0.0015 -0.0076 -0.0012 42 FE2 2pz -0.0020 0.0189 -0.0861 0.0198 -0.0178 0.1170 -0.1770 0.0110 -0.0575 -0.0090 43 FE2 2pz 0.0069 0.0106 -0.1457 0.0119 -0.0346 0.0107 0.0871 -0.0068 0.0086 -0.0278 44 FE2 2pz -0.0994 -0.1060 3.0926 -0.4150 1.5046 -0.4673 0.4668 -0.0722 0.3654 -0.1557 45 FE2 2pz 0.5320 -0.7666 -0.1237 -0.5418 1.2576 -3.0055 -0.0807 0.0708 -0.3237 -0.1018 46 FE2 3d0 0.0150 -0.0190 0.0706 -0.0216 0.1143 -0.0981 -0.1269 0.0271 0.1561 0.3483 47 FE2 3d0 0.0138 -0.0039 -0.0736 0.0031 -0.0010 0.0615 0.2409 -0.0543 -0.3411 -0.7554 48 FE2 3d0 -0.7495 0.7531 1.9266 0.0944 -0.1158 3.0180 0.4811 -0.0971 1.6737 1.5902 49 FE2 3d1+ 0.0126 -0.0480 0.0040 -0.0141 -0.0060 0.0367 -0.0108 -0.1822 -0.0727 0.1317 50 FE2 3d1+ -0.0225 -0.0346 0.0028 0.0424 0.0033 0.0186 0.0370 0.6193 0.2150 -0.3012 51 FE2 3d1+ -0.3348 1.6386 -0.1411 -1.7985 -0.1560 -0.7316 -0.1275 -1.0340 -0.0911 0.2227 52 FE2 3d2+ -0.0411 -0.0159 -0.0159 -0.0119 0.0056 -0.0693 -0.0090 -0.0491 0.0711 -0.1766 53 FE2 3d2+ -0.0457 0.0026 0.0013 0.0073 -0.0042 0.0620 0.0270 0.2521 -0.1195 0.3680 54 FE2 3d2+ 1.7443 0.2809 0.2756 -0.0041 -0.1641 0.8639 0.0339 -0.0979 -0.0914 -0.2862 55 FE2 4f0 0.0004 -0.0001 -0.0001 0.0003 -0.0041 -0.0029 0.0008 -0.0003 -0.0034 -0.0041 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0020 0.0009 -0.0009 57 FE2 4f2+ -0.0024 -0.0026 -0.0002 0.0018 0.0003 0.0001 0.0001 0.0015 -0.0003 0.0005 58 FE2 4f3+ -0.0002 0.0004 -0.0027 0.0001 -0.0002 0.0008 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0490 0.0220 -0.0356 -0.0133 0.0061 -0.0180 0.0823 0.0704 0.0751 -0.1575 60 H1 1s 0.7348 0.7522 -0.9955 -0.0148 0.9950 0.0967 -0.3459 -0.0552 -0.0593 0.2786 61 H23 1s -0.0528 -0.0290 -0.0698 -0.0067 0.0207 0.0635 0.1741 -0.1029 -0.1870 -0.0730 62 H23 1s -0.6193 -0.6955 -2.1540 -0.4275 1.9253 0.8005 -0.7066 0.1561 0.2258 0.1183 63 O1 1s 0.0383 0.0574 0.0126 0.0382 -0.0227 -0.0304 -0.0183 0.0144 0.0116 0.0034 64 O1 1s -0.4723 -0.9127 0.0620 -0.4194 -0.0844 0.1757 -0.0223 0.1477 0.1371 -0.1862 65 O1 2px -0.0474 -0.0632 0.1518 0.0139 -0.1773 -0.0620 0.0769 0.0436 0.0340 -0.0675 66 O1 2px -0.1199 -0.1061 0.4672 0.1348 -0.4858 -0.1229 0.0127 0.0719 0.0985 0.0484 67 O1 2px -1.1120 -1.9615 0.9753 -0.4376 -1.1180 0.2201 0.2665 0.0261 0.0581 0.0989 68 O1 2pz 0.0864 0.0252 0.1129 -0.1618 0.0630 0.0329 0.0147 0.0516 -0.0238 0.0316 69 O1 2pz 0.2376 0.0755 0.2512 -0.5206 0.1367 0.0145 0.0574 0.0354 0.0647 0.0042 70 O1 2pz 2.3330 -1.4791 -0.8087 -0.7202 -0.0463 -2.4791 -0.7904 0.6280 -1.6563 -0.8099 71 O1 3d0 -0.0036 0.0078 0.0023 0.0031 0.0059 0.0049 -0.0235 0.0003 0.0105 0.0476 72 O1 3d1+ -0.0002 0.0024 0.0106 -0.0094 0.0135 -0.0018 0.0099 0.0226 -0.0014 0.0059 73 O1 3d2+ -0.0015 -0.0051 0.0034 -0.0057 -0.0096 -0.0017 0.0231 0.0161 0.0138 -0.0483 74 O23 1s -0.0427 -0.0616 0.0101 -0.0233 -0.0629 -0.0318 -0.0373 -0.0058 -0.0073 0.0252 75 O23 1s 0.5097 0.9149 0.2604 0.4071 0.1129 -0.1757 -0.0077 -0.1459 -0.2701 -0.1197 76 O23 2px -0.1108 -0.0189 -0.1606 -0.0553 0.1721 0.1038 -0.0659 -0.0840 -0.1416 0.1634 77 O23 2px -0.2369 0.0715 -0.4770 -0.0955 0.5025 0.2184 -0.0221 0.1444 0.2221 -0.2647 78 O23 2px -1.2963 -0.6744 -0.9462 -0.4901 0.8593 1.1732 -0.2174 -0.2918 -0.3420 -0.2100 79 O23 2py 0.0415 -0.0369 -0.2824 -0.0303 0.3010 0.0968 -0.1557 0.1227 0.1678 -0.0855 80 O23 2py 0.1233 -0.1004 -0.8590 -0.0329 0.8838 0.2541 -0.0301 -0.0108 -0.1006 -0.0733 81 O23 2py -0.4287 -1.7808 -2.0427 -0.6473 1.5899 0.4624 -0.4693 0.2347 0.1580 -0.1546 82 O23 2pz -0.0927 -0.0532 0.2200 0.1139 0.2179 0.0079 0.0225 -0.0513 0.0399 -0.0143 83 O23 2pz -0.2560 -0.1576 0.4950 0.3722 0.5443 -0.1004 0.1101 -0.0350 0.1450 0.0144 84 O23 2pz -0.3416 -1.0920 -2.2162 -0.2848 0.8000 -7.7414 -1.7959 -0.2574 -2.7273 -1.8268 85 O23 3d2- 0.0084 0.0098 0.0058 0.0111 -0.0110 -0.0082 0.0400 -0.0116 -0.0296 -0.0553 86 O23 3d1- -0.0081 0.0126 -0.0172 -0.0077 -0.0279 0.0064 -0.0088 0.0369 -0.0293 0.0031 87 O23 3d0 0.0064 -0.0073 0.0007 -0.0030 0.0100 -0.0073 -0.0480 0.0099 0.0350 0.0557 88 O23 3d1+ 0.0121 -0.0092 -0.0073 0.0144 -0.0155 0.0168 -0.0090 -0.0143 -0.0024 0.0124 89 O23 3d2+ 0.0134 0.0114 -0.0053 0.0078 0.0099 -0.0145 -0.0252 0.0296 0.0530 -0.0212 90 N12 1s 0.0115 0.0200 -0.0048 0.0493 -0.0088 -0.0160 0.0551 0.0156 -0.0982 0.0264 91 N12 2px 0.0825 -0.0627 -0.0184 0.0552 -0.0506 -0.0754 -0.2181 0.0142 0.1487 0.0178 92 N12 2px 1.1653 -1.1964 0.1065 -0.1119 0.1717 -0.2252 0.1821 0.2815 -0.7329 0.2264 93 N12 2py -0.0461 0.0515 -0.0350 0.0422 -0.1046 -0.1496 -0.4442 -0.0776 0.5590 -0.1330 94 N12 2py -1.0779 0.3469 0.1317 -0.2804 0.4621 -0.9326 0.1910 0.0774 -0.8222 0.0945 95 N12 2pz 0.0713 0.0215 -0.0263 0.0872 -0.0638 -0.0392 -0.2287 -0.0846 0.3446 -0.1262 96 N12 2pz 0.3873 -0.2353 -0.0151 0.4238 0.3743 0.7483 0.7917 0.1138 -0.6058 0.0382 97 N3 1s -0.0078 -0.0245 -0.0049 -0.0447 -0.0222 0.0035 0.0072 -0.0237 0.0558 -0.0338 98 N3 2px -0.0254 0.0359 0.0189 0.0175 0.0524 0.0706 0.1313 -0.0820 0.1382 -0.1212 99 N3 2px -0.6561 0.2480 -0.1240 0.0594 -0.1306 0.3671 0.1173 0.1284 -0.2168 0.2429 100 N3 2pz -0.0580 -0.0142 -0.0376 -0.0752 -0.0522 -0.0859 -0.1012 0.1630 -0.3005 0.1829 101 N3 2pz -0.3140 0.5633 -0.0067 -0.2787 0.1922 0.2403 0.3238 -0.3774 0.5653 -0.4372 102 N45 1s 0.0172 0.0426 0.0220 -0.0284 -0.0019 -0.0201 0.0740 -0.0908 0.0301 0.0371 103 N45 2px -0.0331 0.0290 0.0903 -0.0433 -0.0104 0.1323 -0.3125 0.0272 -0.1417 -0.0676 104 N45 2px -0.7905 0.0342 -0.2321 -0.1874 -0.2084 0.1776 0.3412 -0.7306 0.3332 0.4816 105 N45 2py 0.0218 0.0474 0.1741 0.0252 -0.0001 0.2693 -0.5185 0.5081 -0.1695 -0.2416 106 N45 2py 0.4528 -0.1299 -0.0977 0.2664 -0.4476 1.3560 0.6822 -0.5674 0.6542 0.5712 107 N45 2pz -0.0069 -0.0800 -0.1053 0.0044 -0.0189 -0.0275 0.2837 -0.3303 0.1648 0.1671 108 N45 2pz 0.0315 0.0049 0.5947 0.3308 -0.0944 0.9940 -0.6361 0.6872 -0.0678 -0.0366 109 N6 1s -0.0214 -0.0389 0.0097 0.0258 0.0027 0.0028 0.0449 0.0820 0.0367 0.0109 110 N6 2px 0.0502 0.0164 -0.0906 -0.0250 -0.0137 -0.0846 0.3497 0.4019 0.2371 0.0732 111 N6 2px 0.2908 -0.4970 0.1324 -0.0611 0.1723 -0.3480 -0.4486 -0.7398 -0.4858 -0.3573 112 N6 2pz 0.0009 0.0888 -0.0505 -0.0304 -0.0085 -0.0350 0.1643 0.3000 0.1060 0.0872 113 N6 2pz -0.3663 0.2892 0.2240 -0.3426 -0.0808 0.2141 -0.4108 -0.6529 -0.1223 0.0430 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8386 0.8954 0.9979 1.1054 1.1531 1.1796 1.2099 1.2173 1.2456 1.2706 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0015 0.0016 -0.0019 -0.0016 0.0139 -0.0036 0.0004 -0.0396 0.0026 -0.0046 2 FE1 1s -0.0537 -0.0275 -0.0111 -0.0052 0.0354 -0.0065 0.0032 -0.0977 0.0041 -0.0078 3 FE1 1s 0.2588 0.1458 0.0242 0.0010 0.0405 -0.0153 -0.0099 -0.1054 0.0174 -0.0293 4 FE1 1s -1.3795 -1.1285 -0.1474 0.0306 -0.9451 -0.0805 0.0664 0.9870 -0.0281 0.1228 5 FE1 1s 3.0288 3.7636 0.4121 0.0273 -1.0738 -0.0412 -0.3709 1.6576 0.0827 0.3634 6 FE1 1s -0.1106 -0.0511 0.0075 -0.0217 0.1472 -0.1355 0.0342 -0.1916 -0.0259 0.0212 7 FE1 2px -0.0014 0.0121 0.0012 0.0026 0.0014 -0.0009 0.0054 -0.0003 0.0006 0.0043 8 FE1 2px -0.0107 0.0910 0.0088 0.0199 0.0103 -0.0065 0.0409 -0.0020 0.0051 0.0326 9 FE1 2px -0.0069 -0.0428 -0.0012 -0.0097 -0.0015 -0.0092 -0.0263 0.0055 0.0024 -0.0275 10 FE1 2px 0.1478 -0.1217 -0.2181 0.1692 -0.1083 0.2908 -0.1525 -0.1371 0.1025 -0.0796 11 FE1 2px 0.0817 -0.4340 0.1361 -0.0311 0.0721 -0.2260 0.1814 0.1723 -0.2270 0.1464 12 FE1 2pz -0.0153 -0.0112 -0.0021 -0.0001 -0.0006 0.0040 0.0010 0.0037 -0.0023 0.0016 13 FE1 2pz -0.1143 -0.0839 -0.0155 -0.0010 -0.0041 0.0306 0.0075 0.0277 -0.0173 0.0121 14 FE1 2pz -0.0101 0.0226 0.0058 0.0018 -0.0131 -0.0080 -0.0046 0.0488 0.0061 0.0026 15 FE1 2pz 0.8240 0.4921 0.0742 -0.0400 0.7384 -0.1643 0.0020 -1.3990 0.0991 -0.2167 16 FE1 2pz 0.1904 -0.2266 -0.0310 0.0305 0.0827 0.2005 0.0023 -0.2212 -0.0632 -0.0615 17 FE1 3d0 -0.2236 -0.0147 -0.0019 0.0010 0.0038 -0.0806 0.0064 -0.3420 0.0113 -0.0378 18 FE1 3d0 0.3593 0.0322 0.0038 0.0037 -0.1084 0.1632 -0.0150 0.8465 -0.0292 0.0990 19 FE1 3d0 -1.5548 -0.9845 -0.1518 0.0356 0.2103 0.3624 0.0525 -0.3990 -0.1842 -0.0178 20 FE1 3d1+ -0.0573 0.0373 -0.3071 -0.0499 -0.0974 0.2766 -0.0356 -0.0724 -0.1376 -0.0018 21 FE1 3d1+ 0.0990 0.0354 0.6312 0.0748 0.2192 -0.6213 0.0408 0.1545 0.3128 -0.0461 22 FE1 3d1+ -0.1386 -0.3871 -0.7737 -0.2766 0.0286 -0.0547 0.2482 0.1034 0.0377 -0.3851 23 FE1 3d2+ -0.0331 0.1214 -0.4156 -0.2253 0.0791 -0.2268 0.0231 0.0663 0.1322 -0.1138 24 FE1 3d2+ 0.0762 -0.3137 0.8734 0.5092 -0.1753 0.5047 -0.0342 -0.1366 -0.3293 0.3315 25 FE1 3d2+ -0.2057 0.2566 -1.1699 -0.6090 0.0890 -0.2703 0.1231 0.0803 0.4588 -0.8570 26 FE1 4f0 -0.0038 -0.0015 -0.0003 0.0001 -0.0023 0.0008 0.0001 0.0064 -0.0004 0.0006 27 FE1 4f1+ -0.0011 0.0009 -0.0007 0.0014 0.0006 -0.0014 0.0003 0.0002 -0.0004 0.0000 28 FE1 4f2+ -0.0003 0.0015 -0.0018 0.0011 -0.0008 0.0025 0.0017 -0.0007 -0.0013 0.0016 29 FE1 4f3+ 0.0003 -0.0004 0.0002 0.0000 0.0002 -0.0012 0.0002 -0.0029 0.0005 -0.0008 30 FE2 1s -0.0156 -0.0142 -0.0035 0.0008 -0.0071 0.0121 0.0009 0.0536 -0.0028 0.0055 31 FE2 1s -0.0341 -0.0251 -0.0089 0.0021 -0.0187 0.0352 0.0010 0.1577 -0.0012 0.0106 32 FE2 1s -0.0653 -0.0859 -0.0090 0.0007 -0.0085 0.0157 0.0079 0.0466 -0.0362 0.0318 33 FE2 1s 1.0439 0.7684 0.1248 -0.0103 -0.5229 -0.6101 -0.0288 -0.6551 0.2732 -0.1907 34 FE2 1s -2.8910 -3.5805 -0.4209 0.0060 0.6214 -0.0639 0.3852 -1.9166 -0.2287 -0.3211 35 FE2 1s 0.1104 0.0304 -0.0015 0.0111 0.0671 0.1908 -0.0435 0.2514 0.0706 -0.0431 36 FE2 2px -0.0009 0.0066 -0.0056 0.0040 0.0001 0.0015 0.0067 0.0006 -0.0033 0.0055 37 FE2 2px -0.0071 0.0507 -0.0431 0.0306 0.0009 0.0119 0.0514 0.0047 -0.0250 0.0428 38 FE2 2px 0.0057 -0.0370 0.0208 -0.0472 -0.0052 -0.0004 -0.0436 -0.0085 0.0303 -0.0301 39 FE2 2px -0.0864 0.0523 0.1276 0.4907 -0.0088 0.0624 -0.0441 -0.0476 0.1373 -0.0859 40 FE2 2px 0.1527 -0.2207 0.1567 -0.3021 0.0140 -0.0725 -0.1868 0.0645 -0.4799 -0.0098 41 FE2 2pz -0.0095 -0.0049 -0.0005 0.0001 -0.0030 -0.0001 0.0000 0.0016 0.0001 -0.0002 42 FE2 2pz -0.0724 -0.0373 -0.0037 0.0009 -0.0233 -0.0011 -0.0003 0.0125 0.0009 -0.0013 43 FE2 2pz 0.0456 0.0100 0.0008 0.0003 -0.0054 0.0134 0.0014 0.0697 -0.0104 0.0163 44 FE2 2pz 0.6623 0.3799 0.0603 -0.0161 0.0331 -0.5224 0.0178 -1.4460 0.1717 -0.2825 45 FE2 2pz -0.4086 -0.5036 -0.0561 0.0047 0.1465 0.1265 -0.0017 0.0285 0.1858 -0.1685 46 FE2 3d0 -0.1604 -0.0015 -0.0080 0.0091 -0.1437 0.0174 0.0021 0.2149 -0.0243 0.0358 47 FE2 3d0 0.3492 -0.0188 0.0148 -0.0221 0.3281 -0.0938 0.0023 -0.6686 0.0663 -0.1087 48 FE2 3d0 0.7966 1.3103 0.1457 -0.0007 -0.0345 -0.1052 -0.0566 -0.1507 -0.1077 0.1370 49 FE2 3d1+ 0.1537 -0.1921 0.0479 -0.3899 -0.0706 0.1330 -0.0078 -0.0554 0.0803 -0.0785 50 FE2 3d1+ -0.3251 0.3947 -0.0813 0.9497 0.1656 -0.3145 0.0035 0.1409 -0.2334 0.2004 51 FE2 3d1+ 0.3211 -0.7081 -0.2906 -0.2877 -0.0341 0.0770 0.5798 0.0067 0.3012 -0.4404 52 FE2 3d2+ -0.2507 0.2934 0.2255 -0.2317 -0.0280 0.0357 -0.0980 -0.0275 0.0450 -0.0152 53 FE2 3d2+ 0.5841 -0.7496 -0.5207 0.5562 0.0732 -0.0940 0.2455 0.0783 -0.1601 0.0432 54 FE2 3d2+ -0.6820 1.4284 0.4992 -0.1323 -0.0503 0.0569 -0.8515 -0.1465 -0.0460 0.0552 55 FE2 4f0 0.0001 -0.0018 -0.0004 0.0004 -0.0019 0.0015 0.0005 0.0081 -0.0004 0.0009 56 FE2 4f1+ -0.0003 -0.0007 -0.0018 -0.0032 -0.0009 0.0019 0.0008 -0.0006 -0.0019 -0.0026 57 FE2 4f2+ 0.0007 -0.0018 0.0013 -0.0032 0.0002 -0.0015 -0.0030 0.0001 -0.0002 -0.0013 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0007 0.0003 0.0044 0.0004 0.0010 59 H1 1s 0.0131 -0.1213 -0.0950 0.3406 -0.8012 0.0805 -0.2623 -0.2686 0.6255 -0.4146 60 H1 1s 0.1063 -0.0715 0.3462 -0.9272 1.5217 -0.3459 0.5473 0.5781 -1.3476 0.9549 61 H23 1s 0.0783 0.1207 0.0681 -0.2729 -1.1528 -0.8697 0.3176 0.2087 -0.5890 0.3859 62 H23 1s -0.1826 0.1645 -0.3103 0.8159 2.0035 1.8846 -0.6279 -0.5906 1.1214 -0.8203 63 O1 1s -0.0064 -0.0147 -0.0296 0.1342 -0.0211 0.0555 -0.0064 -0.0294 0.0116 -0.0066 64 O1 1s 0.0867 -0.1056 0.0039 0.0585 -0.2190 -0.0188 -0.0451 -0.0850 0.2447 -0.0555 65 O1 2px -0.0321 0.0089 -0.0566 0.0135 0.2547 0.0330 0.0207 0.0840 -0.2815 0.1044 66 O1 2px -0.0461 -0.0145 -0.0788 0.3848 -0.2412 0.1435 0.0274 -0.1038 0.1182 -0.0096 67 O1 2px -0.1042 0.0744 -0.2452 0.8723 -0.9168 0.4185 -0.2766 -0.4992 0.9190 -0.5291 68 O1 2pz 0.0161 -0.0019 -0.0917 0.0757 0.0192 -0.0740 0.0537 0.1352 0.0229 0.1108 69 O1 2pz 0.1288 0.1260 0.0302 0.1617 0.1396 -0.2242 -0.0235 -0.1745 0.0202 -0.2195 70 O1 2pz -1.5105 -0.8025 0.4795 0.1188 0.1172 0.2233 -0.2467 -0.5433 -0.1689 0.5564 71 O1 3d0 0.0004 -0.0187 0.0222 0.0053 0.0426 -0.0083 0.0199 0.0090 -0.0682 0.0478 72 O1 3d1+ 0.0187 0.0157 -0.0135 0.0496 0.0356 -0.0772 0.0153 -0.0115 0.0214 -0.0096 73 O1 3d2+ 0.0060 -0.0154 -0.0253 0.0662 -0.1108 0.0189 -0.0478 -0.0346 0.0746 -0.0564 74 O23 1s -0.0160 -0.0010 0.0300 -0.1320 0.0115 -0.0793 0.0065 0.0227 0.0018 -0.0060 75 O23 1s 0.1913 0.1726 0.0015 -0.0320 -0.3518 -0.2158 0.0637 0.0113 -0.2672 0.0538 76 O23 2px 0.1064 -0.0482 0.1386 0.0886 -0.1798 -0.1958 -0.0332 0.0255 -0.0342 -0.0061 77 O23 2px -0.0487 0.0083 -0.1893 0.0473 0.1178 0.2367 -0.0079 -0.0320 -0.1017 0.0812 78 O23 2px -0.5294 1.4313 -0.6475 0.2654 0.4855 0.7588 -0.4379 -0.3707 0.9850 -0.9197 79 O23 2py -0.1024 0.0939 -0.1469 -0.0075 -0.3523 -0.2105 0.0470 0.0175 -0.2336 0.0736 80 O23 2py 0.1865 -0.0107 0.0175 0.3993 0.2191 0.3728 0.0519 -0.0633 0.0432 0.0380 81 O23 2py 0.4032 -0.7677 0.1119 0.7656 0.9771 0.9525 -0.1329 -0.1645 0.5142 -0.0796 82 O23 2pz -0.0344 0.0010 0.0835 -0.0769 -0.0796 0.1239 -0.0559 0.1816 -0.0998 0.0332 83 O23 2pz 0.3127 0.1806 0.0183 -0.1573 0.0351 0.1519 -0.0116 -0.5575 0.1662 -0.0787 84 O23 2pz -2.6763 -3.5709 -0.9950 -0.1405 0.4902 -0.2147 0.7049 -0.6011 -0.2245 -0.6220 85 O23 3d2- 0.0057 0.0423 -0.0156 -0.0523 -0.1336 -0.1108 0.0412 0.0362 -0.0711 0.0456 86 O23 3d1- -0.0370 0.0058 0.0262 0.0576 0.0080 -0.0398 0.0070 0.0758 0.0040 0.0192 87 O23 3d0 -0.0493 0.0238 -0.0198 -0.0066 0.0547 0.0432 -0.0221 -0.0422 0.0607 -0.0458 88 O23 3d1+ 0.0081 -0.0296 -0.0824 0.0008 0.0046 -0.0243 0.0137 0.0484 0.0079 -0.0024 89 O23 3d2+ -0.0631 0.0475 -0.0711 0.0234 0.0804 0.0562 -0.0405 -0.0137 0.0202 -0.0307 90 N12 1s -0.0754 -0.0094 -0.0109 -0.0017 -0.0023 0.0118 -0.0011 0.0001 0.0039 -0.0076 91 N12 2px 0.2856 0.0996 0.1760 0.0706 0.1009 -0.2681 -0.2610 -0.0289 0.0670 -0.1967 92 N12 2px -0.3934 -0.1376 0.2140 0.0923 0.0959 0.1084 0.1378 -0.1226 -0.1226 0.3012 93 N12 2py 0.4834 0.1013 -0.0692 -0.0928 0.0449 -0.0920 0.2516 -0.1616 -0.0519 0.1968 94 N12 2py -0.8245 -0.3643 -0.4150 -0.1242 0.1989 0.0330 -0.0794 -0.1539 0.2483 -0.4617 95 N12 2pz 0.2785 0.0432 0.1142 0.0160 -0.0787 -0.0673 -0.1039 0.3166 0.0893 -0.0632 96 N12 2pz -0.4502 -0.0816 0.0333 0.0149 -0.0267 -0.1158 0.0137 -0.1552 0.0632 0.0852 97 N3 1s -0.0355 -0.0677 0.0028 -0.0003 0.0074 -0.0186 0.0058 0.0122 -0.0013 0.0062 98 N3 2px -0.1610 -0.2547 -0.0962 -0.0179 -0.1074 0.2184 0.0869 0.0541 -0.2288 0.2144 99 N3 2px 0.3316 0.4203 -0.1024 -0.0773 -0.0022 -0.2880 -0.0457 0.1372 0.3413 -0.2759 100 N3 2pz 0.2512 0.4099 -0.0662 0.0438 -0.1779 0.3970 -0.0113 -0.0934 -0.1869 0.1018 101 N3 2pz -0.3869 -0.7351 -0.0908 -0.1007 0.1227 -0.4470 0.1350 0.1906 0.1003 -0.1010 102 N45 1s 0.0174 0.0517 -0.0076 0.0176 0.0041 0.0001 0.0024 -0.0039 0.0186 -0.0007 103 N45 2px -0.0181 -0.1785 -0.0095 -0.0594 0.0116 -0.0605 -0.7681 0.2527 -0.6344 -0.6351 104 N45 2px 0.3231 0.0337 -0.0681 -0.0606 -0.0062 0.1279 0.8482 -0.0437 0.6740 0.5864 105 N45 2py -0.1438 -0.1574 0.1759 -0.2210 -0.0804 0.2696 0.6183 0.3217 0.3165 -0.1652 106 N45 2py 0.1173 0.9987 0.1449 0.1221 0.0322 -0.0208 -0.7365 -0.0815 -0.1381 0.2123 107 N45 2pz 0.0357 0.2570 0.0036 0.2212 0.0371 0.2376 0.3186 0.6189 0.1111 -0.5842 108 N45 2pz -0.1407 -0.0416 0.0698 -0.0976 0.0486 -0.2380 -0.3177 -0.6100 -0.3957 0.6751 109 N6 1s 0.0209 -0.0101 0.0122 -0.0173 0.0008 -0.0002 -0.0084 0.0012 -0.0096 -0.0025 110 N6 2px 0.1053 -0.0247 0.1757 -0.2265 -0.0205 0.0047 0.2181 -0.1696 -0.2474 -0.3616 111 N6 2px -0.3284 0.0312 -0.0112 0.0777 -0.0396 0.0447 -0.1866 -0.0761 0.3585 0.3065 112 N6 2pz 0.0877 -0.0575 0.0088 -0.2154 0.0045 0.0858 -0.4611 0.2348 0.2956 0.4011 113 N6 2pz -0.0879 -0.0061 -0.0796 0.0911 0.0089 -0.0365 0.4759 -0.2874 -0.1355 -0.4069 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2772 1.2979 1.3223 1.3277 1.3838 1.4176 1.4457 1.4588 1.6359 2.1321 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0398 0.0052 0.0035 -0.0039 -0.0069 -0.0005 -0.0040 -0.0016 0.0232 0.0371 2 FE1 1s -0.0997 0.0097 -0.0057 0.0067 -0.0260 -0.0036 -0.0379 -0.0157 0.0164 0.1525 3 FE1 1s -0.1024 0.0298 0.0769 -0.0891 0.0226 0.0115 0.1395 0.0583 0.2856 -0.1526 4 FE1 1s 0.2736 -0.1276 -0.4434 0.4899 -0.0554 -0.0162 -0.7521 -0.3095 -1.8218 0.5081 5 FE1 1s 2.7549 -0.4247 -0.1003 0.3286 0.6378 0.1218 4.4553 1.8222 0.4233 3.3144 6 FE1 1s 0.2535 -0.0509 -0.1876 0.1980 0.0669 0.0017 0.1772 0.0680 0.1113 0.3699 7 FE1 2px 0.0015 -0.0004 -0.0070 -0.0040 0.0076 0.0376 -0.0017 -0.0063 0.0009 0.0012 8 FE1 2px 0.0116 -0.0028 -0.0532 -0.0309 0.0583 0.2893 -0.0135 -0.0478 0.0072 0.0095 9 FE1 2px -0.0103 -0.0169 0.0671 0.0373 -0.0342 -0.2509 0.0288 -0.0033 -0.0068 -0.0119 10 FE1 2px 0.0912 0.1126 -0.3164 -0.1465 -0.0780 0.6004 -0.4593 1.0284 0.0233 0.0391 11 FE1 2px -0.1174 0.4027 0.1778 0.1142 -0.2511 0.1008 0.0565 -0.1988 -0.0125 0.0036 12 FE1 2pz -0.0003 -0.0001 0.0022 -0.0024 -0.0040 0.0011 0.0152 0.0051 0.0175 0.0154 13 FE1 2pz -0.0029 -0.0009 0.0166 -0.0184 -0.0304 0.0087 0.1170 0.0393 0.1359 0.1220 14 FE1 2pz 0.0701 -0.0119 -0.0299 0.0342 0.0285 -0.0051 -0.0691 -0.0228 -0.2043 -0.1155 15 FE1 2pz -1.0548 0.2030 0.2704 -0.3413 -0.0090 0.0285 0.2608 0.1148 1.1761 -0.8420 16 FE1 2pz -0.5447 0.1486 0.4849 -0.5396 -0.1852 -0.0258 -0.8637 -0.3417 -0.1992 -1.0927 17 FE1 3d0 -0.2754 0.0482 0.0674 -0.0766 -0.0350 -0.0142 -0.2036 -0.0777 0.0890 -0.0319 18 FE1 3d0 0.6909 -0.1234 -0.1628 0.1896 0.0821 0.0327 0.5270 0.2015 -0.1844 0.1748 19 FE1 3d0 -0.6576 0.1727 0.5941 -0.6602 -0.2989 0.0092 -0.8096 -0.3403 -1.0502 0.1363 20 FE1 3d1+ 0.0141 0.2108 -0.1504 -0.0634 0.2342 0.0522 -0.0161 -0.0289 0.0041 0.0013 21 FE1 3d1+ -0.0327 -0.5222 0.4370 0.2349 -0.4594 -0.4531 0.1056 -0.0223 -0.0135 -0.0077 22 FE1 3d1+ 0.1362 0.6628 0.1626 -0.0717 0.3749 -0.0079 0.1774 -0.6821 -0.0103 -0.0244 23 FE1 3d2+ 0.0365 -0.0423 0.0214 -0.0607 -0.1447 -0.0182 0.0258 -0.0425 -0.0033 -0.0002 24 FE1 3d2+ -0.0949 0.1401 -0.0772 0.1176 0.2955 0.2706 -0.1123 0.1778 0.0104 0.0028 25 FE1 3d2+ 0.3191 0.6442 0.3921 0.1864 -0.1395 -0.3150 -0.1117 0.3029 -0.0052 0.0010 26 FE1 4f0 0.0041 -0.0003 -0.0006 0.0003 0.0003 0.0012 0.0128 0.0046 0.0079 0.0087 27 FE1 4f1+ -0.0006 0.0004 0.0030 0.0039 -0.0029 -0.0125 0.0000 0.0037 -0.0001 -0.0005 28 FE1 4f2+ -0.0002 -0.0003 0.0025 0.0030 0.0018 0.0125 -0.0043 0.0074 0.0005 0.0004 29 FE1 4f3+ -0.0045 0.0002 0.0000 -0.0007 0.0011 0.0009 0.0083 0.0033 0.0066 0.0047 30 FE2 1s 0.0352 -0.0075 -0.0134 0.0148 -0.0022 -0.0013 -0.0040 -0.0035 0.0344 0.1690 31 FE2 1s 0.0813 -0.0199 -0.0424 0.0459 -0.0021 -0.0006 0.0076 -0.0026 0.0698 0.6613 32 FE2 1s 0.1398 -0.0180 0.0018 0.0043 -0.0249 -0.0190 -0.1100 -0.0468 0.2078 -0.5064 33 FE2 1s -0.8423 0.0968 -0.2080 0.1932 0.2742 0.0967 0.6099 0.2899 -1.4368 -0.0404 34 FE2 1s -2.5530 0.4595 0.4322 -0.6745 -0.7104 -0.1340 -4.4035 -1.8103 -0.2489 -3.8201 35 FE2 1s -0.3035 0.0443 0.1096 -0.1198 -0.0432 -0.0029 -0.1891 -0.0704 0.0510 -0.2614 36 FE2 2px -0.0016 -0.0048 -0.0063 -0.0061 0.0047 0.0446 -0.0014 -0.0093 0.0015 -0.0056 37 FE2 2px -0.0127 -0.0376 -0.0490 -0.0477 0.0369 0.3478 -0.0108 -0.0732 0.0115 -0.0451 38 FE2 2px 0.0129 0.0468 0.0588 0.0605 -0.0370 -0.3331 -0.0103 0.1258 -0.0113 0.0567 39 FE2 2px 0.0658 -0.1647 -0.1281 -0.1632 0.1043 0.3413 0.4273 -1.1995 -0.0038 -0.0548 40 FE2 2px -0.1412 -0.0933 0.0591 0.1022 0.1325 0.1813 -0.0702 0.0892 0.0098 -0.0215 41 FE2 2pz -0.0009 0.0001 0.0003 -0.0006 0.0017 0.0021 0.0187 0.0077 -0.0249 -0.1210 42 FE2 2pz -0.0069 0.0008 0.0026 -0.0050 0.0135 0.0167 0.1461 0.0601 -0.1962 -0.9721 43 FE2 2pz 0.0877 -0.0141 -0.0164 0.0221 -0.0125 -0.0175 -0.1145 -0.0500 0.2822 1.2256 44 FE2 2pz -1.2854 0.2195 0.1211 -0.2023 0.1224 0.0757 0.1755 0.1073 -1.0322 -1.5859 45 FE2 2pz -1.0983 0.1355 -0.0055 -0.0448 -0.0997 -0.0136 -0.9146 -0.3599 0.0247 -0.9706 46 FE2 3d0 0.2050 -0.0311 -0.0228 0.0283 0.0114 0.0079 0.1644 0.0602 0.0578 0.0132 47 FE2 3d0 -0.6357 0.1006 0.0757 -0.0943 -0.0334 -0.0210 -0.4848 -0.1778 -0.1227 -0.0764 48 FE2 3d0 1.1558 -0.1390 0.0483 0.0091 0.1397 -0.0118 0.8154 0.3315 -0.8619 -0.1135 49 FE2 3d1+ 0.0356 0.0270 0.0436 0.0497 0.0136 -0.0427 -0.0019 0.0122 -0.0010 0.0011 50 FE2 3d1+ -0.0963 -0.1370 -0.1845 -0.2040 -0.0094 0.3623 0.0612 -0.2436 0.0070 -0.0035 51 FE2 3d1+ 0.1164 0.3473 0.0020 -0.1931 0.2024 -0.0778 0.1774 -0.6840 -0.0166 -0.0301 52 FE2 3d2+ 0.0251 -0.0368 -0.0359 -0.0132 -0.0609 -0.0142 -0.0023 0.0430 -0.0007 0.0046 53 FE2 3d2+ -0.0820 0.0690 0.0760 0.0002 0.2052 0.2045 0.0346 -0.2599 0.0031 -0.0134 54 FE2 3d2+ 0.0125 -0.5863 0.2099 0.4500 -0.3329 -0.4325 0.2258 -0.0846 0.0083 0.0002 55 FE2 4f0 0.0061 -0.0008 -0.0006 0.0006 0.0016 0.0014 0.0154 0.0059 -0.0101 -0.0018 56 FE2 4f1+ -0.0001 0.0025 0.0030 0.0034 0.0019 -0.0143 -0.0002 0.0036 -0.0003 -0.0003 57 FE2 4f2+ 0.0008 0.0015 -0.0039 -0.0035 -0.0036 -0.0111 -0.0041 0.0142 -0.0002 0.0011 58 FE2 4f3+ 0.0032 -0.0006 -0.0018 0.0021 -0.0009 -0.0012 -0.0100 -0.0040 0.0080 0.0108 59 H1 1s 0.1151 -0.1936 0.0478 0.1145 -0.1646 -0.2593 0.0111 0.0691 0.2927 -0.0438 60 H1 1s -0.2653 0.4591 0.3711 -0.1166 0.3217 -0.6888 0.0411 0.0738 1.0364 -0.1289 61 H23 1s -0.4015 0.2378 -0.1204 -0.0509 0.1978 0.2527 -0.0517 -0.0869 0.5926 -0.0783 62 H23 1s 1.0314 -0.5147 0.1139 -0.3672 -0.6092 0.6107 0.1602 -0.0369 2.0993 -0.2139 63 O1 1s -0.0012 0.0079 -0.1132 -0.0651 0.0454 0.0688 -0.0438 -0.0089 -0.2908 0.2707 64 O1 1s 0.0563 -0.1226 0.0062 -0.0677 -0.0365 0.1893 -0.0521 -0.0376 -0.2027 0.4970 65 O1 2px -0.0226 0.1765 0.1082 0.0490 0.0993 -0.7164 0.0349 0.1328 0.5177 -0.0708 66 O1 2px -0.0240 -0.1087 -0.4748 -0.2187 0.0683 1.5809 -0.0993 -0.3041 -1.6036 0.1126 67 O1 2px 0.3126 -0.3383 -0.2551 -0.1176 -0.0952 0.1262 -0.0174 0.0220 -0.7877 0.0474 68 O1 2pz 0.2223 0.0738 -0.0905 0.0951 -0.2280 0.0753 -0.7631 0.5379 0.0110 -0.0418 69 O1 2pz -0.5233 -0.2785 0.2841 -0.2299 0.2641 -0.1575 1.3808 -1.1081 -0.0204 0.0118 70 O1 2pz -0.4881 -0.0839 -0.2075 0.1869 -0.4989 0.0452 -1.5281 -0.1067 -0.0646 -0.4296 71 O1 3d0 -0.0214 0.0269 0.0124 -0.0039 0.0325 0.0571 -0.0152 -0.0171 -0.0067 0.2693 72 O1 3d1+ -0.0371 -0.0291 0.0294 -0.0115 -0.0256 -0.0178 0.0874 -0.0977 0.0026 0.1426 73 O1 3d2+ 0.0187 -0.0106 0.0148 0.0275 -0.0050 -0.0750 0.0039 0.0167 0.0559 0.1280 74 O23 1s -0.0361 -0.0049 0.0817 0.1006 -0.0114 -0.0565 -0.0496 -0.0211 -0.5708 0.5310 75 O23 1s -0.0912 0.1465 0.0406 0.0215 0.0625 -0.1819 -0.0821 -0.0118 -0.3822 0.9511 76 O23 2px -0.0673 0.0858 -0.8301 -0.6928 -0.0615 -0.6344 0.0000 0.0536 -0.5387 0.0615 77 O23 2px 0.0749 -0.0037 1.2241 0.9702 0.1745 1.0649 -0.0030 -0.1021 1.6481 -0.0925 78 O23 2px 0.5779 -0.3437 -0.3890 -0.1399 -0.4952 -0.8428 0.1529 0.2241 0.7839 -0.0024 79 O23 2py -0.1915 0.1682 0.4755 0.5889 0.2581 -0.4341 -0.0543 0.1085 -0.9125 0.1049 80 O23 2py 0.2334 -0.1180 -0.9500 -1.1316 -0.2671 1.1189 0.0751 -0.2753 2.8230 -0.1569 81 O23 2py 0.2273 -0.2369 -0.0627 -0.0583 0.0753 0.5781 0.0035 -0.0782 1.3758 -0.0484 82 O23 2pz 0.3858 -0.2033 -0.1065 0.1834 0.0801 -0.2462 -0.6753 -1.1147 0.0108 -0.0897 83 O23 2pz -0.8546 0.5581 0.1765 -0.3740 -0.0196 0.4505 1.0595 2.1003 -0.0096 0.0708 84 O23 2pz -0.8525 0.2872 0.0913 -0.2220 -0.1992 -0.2120 -2.7885 -1.7009 -0.1583 -0.8293 85 O23 3d2- -0.0416 0.0270 -0.0702 -0.0607 0.0076 0.0660 -0.0034 -0.0246 0.0964 0.1990 86 O23 3d1- 0.0518 -0.0518 0.0132 0.0197 -0.0359 -0.0294 -0.0179 -0.1428 -0.0139 -0.2319 87 O23 3d0 0.0259 -0.0239 0.0090 -0.0187 -0.0386 -0.0586 -0.0136 0.0053 -0.0189 0.4985 88 O23 3d1+ 0.0347 -0.0081 0.0024 -0.0025 -0.0357 -0.0169 -0.0232 -0.0417 -0.0084 -0.1086 89 O23 3d2+ 0.0266 0.0156 -0.0712 -0.0685 -0.0039 -0.0341 0.0039 -0.0059 -0.0547 -0.1248 90 N12 1s 0.0055 -0.0110 -0.0045 0.0190 0.0124 -0.0100 -0.0008 0.0085 -0.0116 0.0003 91 N12 2px 0.1471 0.9686 -0.2190 0.3831 -0.4732 0.1052 0.1415 -0.2298 0.0615 -0.0068 92 N12 2px -0.3626 -1.1355 0.1213 -0.4455 0.4566 -0.1858 -0.1456 0.0141 -0.1831 -0.0287 93 N12 2py -0.1556 -0.6501 -0.3761 0.2949 -0.0842 -0.0625 0.0272 0.0766 0.1176 -0.0070 94 N12 2py -0.0433 0.6433 0.5465 -0.2020 -0.0261 -0.0082 -0.2680 0.0717 -0.3321 -0.0622 95 N12 2pz 0.0687 0.1245 0.7430 -0.8333 0.0840 0.0125 -0.2022 -0.0328 -0.0346 -0.0066 96 N12 2pz 0.1362 -0.3833 -1.0426 1.0228 -0.1262 -0.0634 -0.0211 0.1648 0.2939 -0.0787 97 N3 1s -0.0003 0.0082 -0.0132 -0.0024 -0.0025 0.0119 0.0022 -0.0071 -0.0047 0.0000 98 N3 2px -0.1243 -0.0385 0.1093 -0.0891 -0.7261 -0.0128 0.1011 -0.0889 -0.0963 0.0066 99 N3 2px 0.2877 -0.1339 0.0183 0.1597 0.5376 -0.1173 -0.0086 0.2167 0.2094 0.0324 100 N3 2pz -0.0527 -0.0115 0.1134 -0.0391 -0.2369 -0.0401 -0.0026 -0.0293 -0.0101 -0.0001 101 N3 2pz 0.1180 0.1757 -0.2123 0.2713 0.3442 0.0496 -0.0186 -0.1994 0.1402 -0.0526 102 N45 1s -0.0106 0.0022 0.0079 0.0102 -0.0005 -0.0125 0.0041 -0.0010 -0.0113 0.0033 103 N45 2px -0.2385 -0.3190 -0.0630 0.0621 -0.0613 0.1221 -0.0703 0.1110 0.0659 0.0620 104 N45 2px 0.4334 0.5321 -0.0497 -0.1612 0.1337 -0.1365 0.0716 0.0937 -0.1704 0.1034 105 N45 2py -0.2549 0.1856 -0.1039 -0.0034 0.0103 -0.0201 -0.0238 -0.0455 0.1029 0.1069 106 N45 2py 0.5730 -0.4258 0.1995 0.2595 -0.0647 -0.1429 0.3138 0.0058 -0.2660 0.1690 107 N45 2pz -0.6539 0.0422 -0.0997 0.1500 -0.0220 -0.0141 -0.1361 -0.0258 0.0120 -0.0821 108 N45 2pz 1.0281 -0.1591 0.1573 -0.0577 -0.0219 0.0322 -0.0677 0.1428 -0.2350 0.0557 109 N6 1s -0.0108 -0.0013 -0.0087 -0.0072 0.0032 0.0122 -0.0026 0.0025 -0.0046 0.0012 110 N6 2px 0.1895 -0.0247 -0.0148 -0.0737 -0.0280 0.0357 -0.0121 0.0318 -0.0616 -0.0664 111 N6 2px -0.2962 0.0202 0.1000 0.1307 -0.0400 -0.1641 -0.0454 -0.0905 0.1533 -0.0875 112 N6 2pz -0.3597 0.0156 -0.0861 0.0399 0.0531 0.0164 -0.0482 -0.0278 0.0092 -0.0422 113 N6 2pz 0.6413 0.0176 0.0463 -0.1288 -0.0584 -0.0935 0.0383 -0.1912 -0.1315 0.0217 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2114 2.2432 2.2506 2.3181 2.4476 2.4750 2.5013 2.5662 2.6762 2.7004 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0040 -0.0194 -0.1181 -0.0053 -0.0100 -0.2152 0.0423 -0.0079 -0.0023 -0.0466 2 FE1 1s 0.0149 -0.0684 -0.4212 -0.0201 -0.0396 -0.8532 0.1746 -0.0321 -0.0065 -0.1512 3 FE1 1s -0.0100 0.0275 0.1857 0.0133 0.0314 0.6741 -0.1415 0.0283 -0.0061 -0.0287 4 FE1 1s -0.0133 0.2005 1.0006 0.0058 -0.0247 -0.5769 0.2946 -0.0343 0.0554 0.6569 5 FE1 1s 0.1383 0.7125 3.8754 0.0988 0.0017 0.6425 -1.3346 0.0629 -0.1477 -1.1090 6 FE1 1s 0.0103 0.0702 0.3690 0.0077 -0.0006 0.0142 -0.1315 0.0021 -0.0055 -0.0062 7 FE1 2px -0.0436 0.0118 -0.0016 -0.0830 -0.0352 0.0043 0.0000 -0.0918 0.0344 -0.0134 8 FE1 2px -0.3457 0.0932 -0.0129 -0.6614 -0.2817 0.0347 -0.0001 -0.7399 0.2794 -0.1090 9 FE1 2px 0.4288 -0.1068 0.0141 0.8101 0.3741 -0.0460 -0.0012 0.9722 -0.3247 0.1278 10 FE1 2px -1.0109 -0.0935 0.0128 -0.6510 -0.8915 0.0758 0.0102 -1.1303 0.1770 0.0126 11 FE1 2px -0.2926 -0.0218 0.0022 -0.1993 -0.1753 0.0183 -0.0020 -0.2881 0.1250 -0.0025 12 FE1 2pz 0.0031 -0.0182 -0.1015 -0.0032 -0.0018 -0.0365 0.0623 -0.0002 0.0069 0.0883 13 FE1 2pz 0.0249 -0.1445 -0.8055 -0.0256 -0.0146 -0.2928 0.5015 -0.0019 0.0558 0.7156 14 FE1 2pz -0.0288 0.1809 1.0106 0.0323 0.0198 0.4033 -0.6084 0.0040 -0.0677 -0.8641 15 FE1 2pz 0.0120 -0.3664 -1.9887 -0.0496 -0.0300 -0.7433 0.7956 -0.0074 0.0225 0.1047 16 FE1 2pz -0.0343 -0.2156 -1.1496 -0.0262 -0.0009 -0.1779 0.4525 -0.0114 0.0274 0.1426 17 FE1 3d0 -0.0021 0.0004 -0.0009 0.0000 -0.0007 -0.0253 0.0040 -0.0009 0.0057 0.0627 18 FE1 3d0 0.0085 0.0146 0.0833 0.0022 0.0009 0.0506 -0.0684 0.0024 -0.0141 -0.1256 19 FE1 3d0 -0.0226 0.0829 0.4336 0.0069 0.0164 0.2403 -0.2018 -0.0129 0.0142 0.0285 20 FE1 3d1+ -0.0539 0.0411 -0.0084 0.0119 -0.0415 0.0051 0.0017 -0.0593 -0.0558 0.0151 21 FE1 3d1+ 0.2500 -0.0582 0.0147 -0.0088 0.1836 -0.0160 -0.0056 0.1406 0.1412 -0.0724 22 FE1 3d1+ 0.2951 0.2164 -0.0420 0.0625 0.4175 -0.0272 -0.0076 0.5571 -0.2106 0.0139 23 FE1 3d2+ 0.0246 0.0070 -0.0039 0.0991 -0.0064 -0.0003 -0.0003 -0.0179 0.0354 -0.0139 24 FE1 3d2+ -0.1170 -0.0525 0.0167 -0.2622 -0.0354 0.0036 0.0019 0.0339 -0.1004 0.0588 25 FE1 3d2+ -0.1795 -0.1137 0.0217 -0.3812 0.0069 0.0137 -0.0012 -0.2787 0.0417 -0.0277 26 FE1 4f0 0.0005 -0.0006 -0.0048 -0.0002 -0.0006 -0.0102 -0.0088 -0.0005 -0.0016 -0.0209 27 FE1 4f1+ 0.0111 0.0046 -0.0010 -0.0015 0.0084 -0.0005 0.0000 0.0024 0.0012 -0.0020 28 FE1 4f2+ -0.0112 -0.0093 0.0018 -0.0159 -0.0065 0.0005 0.0004 -0.0059 -0.0073 0.0051 29 FE1 4f3+ 0.0005 -0.0026 -0.0151 -0.0003 -0.0007 -0.0141 -0.0044 -0.0004 -0.0016 -0.0206 30 FE2 1s 0.0055 0.0176 0.0733 -0.0014 -0.0017 -0.0943 0.2753 0.0005 0.0075 -0.0181 31 FE2 1s 0.0225 0.0680 0.2821 -0.0061 -0.0078 -0.4110 1.1225 0.0010 0.0337 -0.0471 32 FE2 1s -0.0204 -0.0473 -0.1896 0.0070 0.0101 0.4376 -0.9655 0.0024 -0.0412 -0.0799 33 FE2 1s 0.0242 -0.0679 -0.4112 -0.0232 -0.0487 -1.2767 0.6020 -0.0315 0.0588 0.4816 34 FE2 1s -0.1538 -0.7393 -3.9091 -0.0816 0.0442 0.3913 0.8363 -0.0322 0.1015 0.6247 35 FE2 1s -0.0065 -0.0777 -0.4212 -0.0105 -0.0032 -0.0602 0.1262 -0.0035 0.0140 0.1326 36 FE2 2px 0.1222 0.0093 0.0016 -0.0232 0.0757 -0.0013 0.0007 -0.0458 -0.0279 0.0013 37 FE2 2px 0.9849 0.0744 0.0126 -0.1879 0.6173 -0.0107 0.0056 -0.3758 -0.2307 0.0113 38 FE2 2px -1.2416 -0.0853 -0.0171 0.2271 -0.8175 0.0163 -0.0055 0.4520 0.2233 -0.0054 39 FE2 2px 1.3040 -0.0809 0.0396 0.1924 1.0958 -0.0586 -0.0145 0.2949 0.5597 -0.0382 40 FE2 2px 0.3947 -0.0369 0.0135 0.0604 0.2610 -0.0117 -0.0034 0.0182 0.1330 0.0019 41 FE2 2pz -0.0041 -0.0095 -0.0435 0.0000 0.0024 0.0542 0.0629 0.0022 -0.0011 -0.0331 42 FE2 2pz -0.0334 -0.0768 -0.3507 0.0004 0.0197 0.4435 0.5141 0.0178 -0.0087 -0.2719 43 FE2 2pz 0.0409 0.1040 0.4774 0.0004 -0.0249 -0.5522 -0.6103 -0.0216 0.0098 0.3304 44 FE2 2pz -0.0216 -0.3159 -1.5832 -0.0282 0.0059 0.0265 0.3809 0.0033 0.0430 0.3439 45 FE2 2pz -0.0319 -0.2399 -1.2820 -0.0293 0.0022 0.0219 0.3050 -0.0089 0.0394 0.3519 46 FE2 3d0 0.0008 0.0059 0.0308 0.0008 -0.0010 -0.0131 -0.0127 -0.0001 0.0028 0.0454 47 FE2 3d0 -0.0030 -0.0328 -0.1765 -0.0053 0.0000 -0.0029 0.0526 -0.0010 -0.0014 -0.0499 48 FE2 3d0 0.0485 -0.0873 -0.3722 -0.0003 0.0086 -0.0140 0.2311 0.0206 0.0071 0.0963 49 FE2 3d1+ -0.0160 -0.0284 0.0062 -0.0390 -0.0358 0.0039 0.0032 -0.0614 -0.1013 0.0131 50 FE2 3d1+ 0.0507 0.0302 -0.0084 0.1586 0.0758 -0.0157 -0.0130 0.3166 0.4675 -0.0407 51 FE2 3d1+ 0.3646 -0.1559 0.0256 0.0979 0.6574 -0.0251 -0.0072 -0.0043 0.1938 0.0019 52 FE2 3d2+ -0.0539 0.0114 -0.0035 0.0259 0.0512 -0.0004 0.0025 -0.0533 -0.0669 0.0060 53 FE2 3d2+ 0.1333 -0.0604 0.0132 -0.0430 -0.1319 -0.0022 -0.0096 0.2262 0.3100 -0.0217 54 FE2 3d2+ 0.5186 -0.1396 0.0506 -0.0726 0.0854 -0.0061 0.0066 -0.1090 0.0248 -0.0246 55 FE2 4f0 0.0001 0.0011 0.0076 0.0003 -0.0002 -0.0015 -0.0241 -0.0004 0.0002 0.0081 56 FE2 4f1+ -0.0033 0.0062 -0.0013 -0.0080 -0.0051 0.0010 0.0006 -0.0157 -0.0213 0.0007 57 FE2 4f2+ -0.0125 0.0115 -0.0022 -0.0001 0.0022 0.0005 0.0006 -0.0197 -0.0378 0.0032 58 FE2 4f3+ 0.0002 0.0006 0.0021 0.0000 0.0004 0.0027 0.0219 0.0005 -0.0006 -0.0118 59 H1 1s 0.0941 0.0125 0.0255 -0.1159 0.0255 -0.1385 0.1326 -0.0248 -0.4424 -0.4248 60 H1 1s 0.2190 -0.2473 0.0182 -0.2718 0.1424 0.2916 -0.2012 -0.4003 0.3461 0.1150 61 H23 1s -0.1072 0.0098 0.0413 0.1148 -0.0392 -0.2717 0.2515 0.0233 0.3559 -0.6966 62 H23 1s -0.2384 0.2154 -0.1354 0.2855 -0.1194 0.5656 -0.3966 0.4251 -0.3344 0.2533 63 O1 1s -0.1409 0.7300 -0.2818 0.2968 -0.0911 -0.3971 0.4080 0.3477 -0.5960 -0.4266 64 O1 1s -0.3545 1.0884 -0.4697 0.6409 -0.2554 -0.7555 0.6525 0.9183 -1.0706 -0.6243 65 O1 2px 0.1377 0.0572 0.0014 -0.1461 0.0707 -0.0095 0.0750 -0.1807 -0.0994 -0.1947 66 O1 2px -0.3568 -0.0542 0.0328 0.3531 -0.1760 0.1497 -0.2272 0.3895 0.4893 0.6675 67 O1 2px -0.2187 0.2280 0.0596 0.2829 -0.1632 -0.3739 0.2719 0.4935 -0.4490 -0.1107 68 O1 2pz -0.0192 -0.0088 -0.0111 -0.0209 -0.0245 0.0562 0.0989 -0.0711 -0.1117 0.0588 69 O1 2pz 0.3087 -0.0063 -0.0740 0.1604 0.2485 -0.1544 -0.1633 0.3475 0.3943 -0.1547 70 O1 2pz 0.6511 -0.0819 -0.2545 0.2597 0.2878 0.0430 0.0066 0.2019 0.0100 0.0990 71 O1 3d0 -0.1463 -0.4534 -0.1812 0.3842 0.1629 0.2519 0.0079 -0.1451 -0.3758 -0.3641 72 O1 3d1+ -0.2486 0.0778 0.2810 -0.1768 -0.0180 0.2563 0.3743 -0.3122 -0.5485 0.2184 73 O1 3d2+ -0.0395 -0.3213 -0.0894 0.1748 0.1459 0.2984 -0.1199 -0.3049 0.3797 0.2464 74 O23 1s 0.1844 -0.7733 -0.0997 -0.3280 0.0552 -0.7899 0.8056 -0.3668 0.5247 -0.8805 75 O23 1s 0.4310 -1.1635 -0.2211 -0.6958 0.1830 -1.4798 1.2899 -0.9566 0.9600 -1.3508 76 O23 2px 0.0702 0.0061 -0.0064 -0.0135 0.0819 0.0149 -0.0710 -0.1874 0.0254 0.1589 77 O23 2px -0.1753 0.0610 -0.0510 0.0227 -0.2201 -0.1571 0.2131 0.5027 -0.0334 -0.5433 78 O23 2px -0.0994 -0.0639 -0.1068 0.1378 -0.1366 0.3542 -0.2579 0.4551 -0.5099 0.1048 79 O23 2py 0.1352 0.0541 -0.0142 -0.1635 0.0368 0.0251 -0.1241 -0.1056 -0.0881 0.2840 80 O23 2py -0.3466 -0.0943 -0.0629 0.3927 -0.1011 -0.2696 0.3723 0.1677 0.4311 -0.9631 81 O23 2py -0.2063 0.2158 -0.2544 0.2552 -0.0771 0.6268 -0.4657 0.3414 -0.2212 0.2286 82 O23 2pz 0.0144 -0.0001 -0.0299 0.0210 0.0339 0.0992 0.1880 0.0792 0.1251 0.0520 83 O23 2pz -0.2993 -0.0316 -0.1412 -0.1675 -0.2726 -0.2322 -0.2876 -0.3647 -0.4168 -0.0834 84 O23 2pz -0.7710 -0.0600 -0.5850 -0.2848 -0.2548 0.1627 0.0015 -0.2474 0.0509 0.1781 85 O23 3d2- 0.1601 -0.2180 -0.1923 -0.5075 -0.2615 0.5115 -0.2124 0.5855 -0.4335 0.3739 86 O23 3d1- 0.0895 -0.0933 -0.4874 0.0605 -0.6174 -0.3724 -0.6040 -0.4964 -0.5709 -0.0959 87 O23 3d0 0.1981 0.3126 -0.5462 -0.4005 -0.1314 0.5365 -0.0127 0.1737 0.2998 -0.6248 88 O23 3d1+ -0.6428 -0.0059 -0.2993 -0.4937 0.9693 -0.2765 -0.3657 0.1647 -0.1917 -0.0702 89 O23 3d2+ 0.1469 -0.8474 0.3205 -0.5190 -0.2218 -0.3060 0.1231 0.3700 -0.1028 -0.1933 90 N12 1s 0.0013 0.0004 -0.0019 0.0005 -0.0006 -0.0068 0.0064 -0.0010 0.0018 0.0112 91 N12 2px 0.0347 0.0091 -0.0595 -0.0177 0.0093 -0.0292 0.0273 -0.0099 0.0203 0.0267 92 N12 2px -0.0093 -0.0225 -0.0437 0.2727 -0.0355 -0.0569 0.0443 0.1289 -0.0079 0.0227 93 N12 2py -0.0170 -0.0161 -0.0993 -0.0164 -0.0326 -0.0486 0.0485 -0.0411 0.0230 0.0488 94 N12 2py -0.0021 -0.0302 -0.0635 -0.1639 0.0625 -0.0844 0.0729 -0.0553 0.0236 0.0297 95 N12 2pz 0.0014 0.0098 -0.0581 -0.0247 -0.0195 -0.0371 0.0500 -0.0271 0.0212 0.0409 96 N12 2pz -0.0478 -0.0785 0.0161 0.0393 -0.0783 0.0340 -0.0520 -0.1205 0.0444 0.0720 97 N3 1s -0.0011 -0.0005 -0.0012 -0.0007 0.0006 -0.0035 0.0031 0.0017 -0.0008 0.0067 98 N3 2px -0.0011 0.0221 0.0621 -0.0204 -0.0212 0.0331 -0.0301 -0.0455 0.0268 -0.0444 99 N3 2px 0.0043 -0.0190 0.0404 0.0020 0.0396 0.0466 -0.0430 0.0317 -0.0008 -0.0277 100 N3 2pz 0.0013 -0.0246 -0.0242 0.0203 0.0159 -0.0218 0.0254 0.0239 -0.0134 0.0282 101 N3 2pz 0.0401 0.0772 -0.0142 -0.0371 0.0791 0.0105 -0.0301 0.1235 -0.0422 0.0433 102 N45 1s -0.0001 0.0019 0.0028 -0.0012 0.0002 -0.0086 -0.0011 -0.0022 -0.0023 0.0051 103 N45 2px 0.0115 0.0245 0.0341 -0.0298 -0.0014 -0.0213 -0.0144 -0.0340 -0.0139 0.0119 104 N45 2px -0.2355 0.0136 0.0451 0.1373 0.0292 -0.0591 0.0489 0.0607 -0.1163 0.0174 105 N45 2py 0.0437 0.0194 0.0624 -0.0020 0.0509 -0.0411 -0.0250 -0.0221 -0.0239 0.0214 106 N45 2py 0.1670 -0.0116 0.1156 -0.0717 -0.0554 -0.0954 0.0857 -0.0583 -0.0003 -0.0144 107 N45 2pz -0.0410 -0.0286 -0.0424 0.0159 -0.0278 0.0469 0.0139 0.0200 0.0211 -0.0133 108 N45 2pz -0.0077 0.0452 -0.0598 -0.0346 -0.1407 -0.0187 0.0601 0.0225 -0.0470 -0.0516 109 N6 1s 0.0010 -0.0012 0.0016 0.0009 -0.0012 -0.0041 -0.0009 0.0015 0.0028 0.0022 110 N6 2px 0.0406 0.0051 -0.0382 -0.0165 0.0471 0.0229 0.0152 -0.0325 -0.0296 -0.0079 111 N6 2px -0.0041 -0.0323 -0.0495 0.0019 -0.0298 0.0561 -0.0441 -0.0261 -0.0567 0.0051 112 N6 2pz 0.0337 0.0158 -0.0238 -0.0170 0.0281 0.0228 0.0078 -0.0190 -0.0226 -0.0035 113 N6 2pz 0.0357 -0.0682 -0.0182 0.0376 0.1545 -0.0174 0.0283 -0.0131 0.0434 -0.0279 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7210 2.8630 3.0729 3.2839 3.5318 4.9629 4.9669 5.0109 5.0187 5.2243 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0101 -0.2761 -0.0040 0.4692 0.4130 -0.0243 -0.0018 0.0156 0.0277 0.0156 2 FE1 1s -0.0355 -1.1400 -0.0175 2.0838 1.9078 -0.1192 -0.0088 0.0782 0.1388 0.0775 3 FE1 1s 0.0074 1.0358 0.0185 -2.3326 -2.3673 0.1604 0.0122 -0.1122 -0.1985 -0.1067 4 FE1 1s 0.0895 -0.2691 -0.0117 3.2003 3.1685 -0.3501 -0.0223 0.1677 0.2993 0.1661 5 FE1 1s -0.1139 -0.1567 0.0237 -1.4993 -0.9432 -0.1996 -0.0004 0.0617 0.1124 0.3042 6 FE1 1s 0.0007 -0.0079 0.0015 0.1900 0.0158 -0.0353 -0.0006 0.0049 0.0090 0.0400 7 FE1 2px 0.0743 -0.0001 0.0240 -0.0002 0.0000 0.0000 -0.0014 0.0028 -0.0016 -0.0001 8 FE1 2px 0.6042 -0.0009 0.1987 -0.0015 0.0002 0.0000 -0.0128 0.0252 -0.0148 -0.0006 9 FE1 2px -0.7102 -0.0004 -0.1681 0.0021 0.0002 0.0000 0.0188 -0.0379 0.0222 0.0012 10 FE1 2px -0.2070 0.0185 -0.7830 -0.0021 -0.0062 -0.0011 0.0040 0.0418 -0.0236 0.0035 11 FE1 2px -0.0376 0.0056 -0.1117 0.0019 0.0055 -0.0003 -0.0125 -0.0051 0.0037 0.0025 12 FE1 2pz 0.0125 0.0532 0.0003 -0.0127 -0.0048 0.0013 0.0001 -0.0007 -0.0012 -0.0007 13 FE1 2pz 0.1013 0.4357 0.0028 -0.1052 -0.0399 0.0114 0.0006 -0.0063 -0.0111 -0.0086 14 FE1 2pz -0.1216 -0.5165 -0.0037 0.2206 0.1983 -0.0283 -0.0020 0.0200 0.0350 0.0255 15 FE1 2pz 0.0049 -0.1455 -0.0028 -2.2002 -1.7808 0.2871 0.0149 -0.1140 -0.2059 -0.2232 16 FE1 2pz 0.0120 0.0581 -0.0050 -0.0284 0.0158 0.0774 0.0011 -0.0204 -0.0378 -0.1172 17 FE1 3d0 0.0078 -0.0433 -0.0004 -0.0620 -0.0529 0.0180 0.0010 -0.0085 -0.0154 -0.0082 18 FE1 3d0 -0.0146 0.1759 0.0033 0.3360 0.1246 -0.0663 -0.0030 0.0205 0.0382 0.0352 19 FE1 3d0 -0.0005 -0.2065 -0.0069 1.0346 0.6986 -0.0598 -0.0067 0.0592 0.1037 0.0901 20 FE1 3d1+ -0.0772 0.0020 -0.1184 -0.0004 -0.0009 0.0001 -0.0018 -0.0027 0.0013 0.0005 21 FE1 3d1+ 0.4304 -0.0091 0.5584 -0.0006 0.0027 -0.0002 -0.0077 0.0318 -0.0180 -0.0029 22 FE1 3d1+ 0.0362 -0.0052 0.2495 0.0060 0.0051 -0.0008 0.0055 -0.0276 0.0146 -0.0022 23 FE1 3d2+ 0.0773 -0.0004 0.0330 -0.0001 -0.0003 0.0000 -0.0004 0.0012 -0.0007 0.0003 24 FE1 3d2+ -0.3537 0.0036 -0.2296 0.0001 0.0006 0.0001 0.0062 -0.0171 0.0102 -0.0004 25 FE1 3d2+ 0.1619 0.0061 -0.2621 0.0042 -0.0030 -0.0007 -0.0039 0.0264 -0.0172 0.0015 26 FE1 4f0 -0.0030 -0.0039 0.0006 0.0308 -0.0749 -0.0169 0.0026 -0.0521 -0.0903 -0.6863 27 FE1 4f1+ 0.0165 -0.0005 0.0379 0.0004 0.0011 -0.0003 -0.0146 0.0653 -0.0391 0.1481 28 FE1 4f2+ -0.0308 0.0007 -0.0561 0.0002 -0.0002 0.0004 0.0123 -0.0607 0.0365 0.0775 29 FE1 4f3+ -0.0032 -0.0105 0.0004 -0.0157 -0.0788 0.0256 0.0034 -0.0499 -0.0899 0.7025 30 FE2 1s -0.0033 -0.3671 -0.0072 -0.4734 0.2040 0.0161 -0.0003 0.0157 0.0265 -0.0191 31 FE2 1s -0.0102 -1.5909 -0.0321 -2.1740 0.9701 0.0802 -0.0019 0.0817 0.1379 -0.0951 32 FE2 1s -0.0072 1.6591 0.0363 2.6253 -1.2707 -0.1106 0.0036 -0.1246 -0.2106 0.1296 33 FE2 1s 0.0591 -1.4425 -0.0395 -3.8744 1.4200 0.1762 -0.0057 0.1898 0.3198 -0.2834 34 FE2 1s 0.0549 0.7954 -0.0136 1.4983 0.2378 0.2503 0.0028 -0.0885 -0.1609 -0.2672 35 FE2 1s 0.0160 -0.0217 -0.0012 -0.1748 -0.0299 0.0391 0.0013 -0.0109 -0.0193 -0.0361 36 FE2 2px 0.0056 -0.0002 0.0113 0.0000 0.0000 -0.0002 0.0001 0.0001 0.0001 -0.0002 37 FE2 2px 0.0450 -0.0019 0.0959 0.0004 0.0004 -0.0010 0.0001 0.0025 -0.0003 -0.0019 38 FE2 2px -0.0846 0.0015 -0.0573 -0.0012 -0.0006 -0.0002 0.0021 0.0078 -0.0045 0.0027 39 FE2 2px 0.0006 0.0072 -0.5926 0.0074 -0.0016 0.0030 0.0167 -0.2396 0.1384 0.0029 40 FE2 2px -0.0707 0.0039 -0.1009 0.0025 0.0026 0.0023 -0.0012 -0.0087 0.0046 -0.0023 41 FE2 2pz -0.0045 -0.0292 -0.0004 -0.0067 0.0060 0.0011 -0.0004 -0.0001 -0.0001 -0.0006 42 FE2 2pz -0.0369 -0.2432 -0.0038 -0.0551 0.0506 0.0109 -0.0027 -0.0013 -0.0028 -0.0055 43 FE2 2pz 0.0449 0.3359 0.0066 0.2160 -0.1728 -0.0279 -0.0002 -0.0080 -0.0109 0.0175 44 FE2 2pz 0.0449 -0.5282 -0.0267 -2.7032 0.6841 0.2475 -0.0031 0.1193 0.1880 -0.2287 45 FE2 2pz 0.0399 0.0761 -0.0042 -0.0293 0.0959 0.1087 0.0028 -0.0259 -0.0446 -0.0916 46 FE2 3d0 0.0063 -0.0103 0.0006 0.0859 -0.0242 -0.0079 -0.0002 0.0001 0.0006 0.0154 47 FE2 3d0 -0.0078 0.0456 -0.0017 -0.4044 -0.0127 0.0402 0.0011 -0.0050 -0.0108 -0.0589 48 FE2 3d0 0.0202 -0.5076 -0.0131 -1.1563 0.1413 0.1145 0.0023 0.0404 0.0651 -0.0378 49 FE2 3d1+ -0.0415 -0.0015 0.0900 -0.0008 0.0004 -0.0001 -0.0021 0.0190 -0.0112 -0.0001 50 FE2 3d1+ 0.0524 0.0075 -0.4297 0.0036 -0.0021 0.0009 0.0129 -0.1017 0.0596 0.0028 51 FE2 3d1+ -0.0781 0.0069 -0.2008 0.0104 0.0075 0.0006 0.0069 -0.0951 0.0521 0.0008 52 FE2 3d2+ -0.0105 -0.0012 0.0199 -0.0009 -0.0003 0.0000 0.0010 0.0103 -0.0060 -0.0003 53 FE2 3d2+ 0.0023 0.0051 -0.1548 0.0032 0.0020 0.0002 -0.0021 -0.0598 0.0347 0.0020 54 FE2 3d2+ 0.1167 -0.0026 -0.2220 -0.0086 -0.0133 0.0050 -0.0085 -0.0274 0.0161 -0.0011 55 FE2 4f0 0.0013 0.0007 -0.0004 0.0046 0.0925 0.7083 0.0406 -0.3357 -0.6032 -0.0192 56 FE2 4f1+ 0.0047 -0.0004 0.0389 0.0000 0.0004 -0.0149 0.8550 -0.4299 0.2789 0.0048 57 FE2 4f2+ -0.0015 -0.0009 0.0527 -0.0006 0.0008 0.0247 -0.5167 -0.7458 0.4087 0.0054 58 FE2 4f3+ -0.0017 0.0049 0.0006 0.0486 -0.0715 0.7028 -0.0050 0.3567 0.6016 -0.0174 59 H1 1s 0.5203 0.2928 -0.3927 -0.0519 0.1118 -0.0032 -0.0061 0.0041 -0.0073 -0.0033 60 H1 1s -0.0991 0.0477 -0.1096 0.0639 -0.3533 0.0202 -0.0333 -0.0011 -0.0830 0.0053 61 H23 1s -0.6742 0.5969 0.4000 -0.1066 0.2382 -0.0073 0.0058 -0.0099 -0.0028 -0.0039 62 H23 1s 0.1537 0.0734 0.1239 0.1250 -0.7191 0.0391 0.0436 -0.1086 -0.1025 0.0301 63 O1 1s 0.1749 -0.2379 1.4344 0.2709 -0.9384 0.0005 0.0034 0.0570 -0.2107 -0.0045 64 O1 1s 0.2085 -0.2148 2.5565 0.4707 -1.8677 0.0013 0.0157 0.0810 -0.4094 -0.0113 65 O1 2px 0.1689 -0.0427 0.0869 0.0531 -0.1727 0.0008 -0.0130 0.0190 -0.0569 -0.0029 66 O1 2px -0.6734 -0.1831 -0.3501 -0.1960 0.9447 -0.0095 0.0371 -0.0403 0.2609 0.0093 67 O1 2px 0.1399 -0.2450 0.3463 -0.0451 0.4040 -0.0263 0.0234 0.0487 0.0502 -0.0129 68 O1 2pz -0.0908 0.0309 -0.0206 0.0561 0.0123 -0.0036 0.0103 0.0129 -0.0371 0.0015 69 O1 2pz 0.3202 -0.1264 0.0923 -0.4864 -0.1052 0.0367 -0.0187 -0.0694 0.1141 -0.0276 70 O1 2pz -0.0553 0.1438 -0.0100 0.7764 0.2229 -0.0149 0.0061 -0.0207 -0.0214 -0.0087 71 O1 3d0 0.3872 0.1538 -0.0351 -0.0431 0.1687 -0.0029 0.0017 0.0189 0.0020 0.0004 72 O1 3d1+ -0.4426 0.1126 -0.0730 0.2379 0.0404 -0.0155 0.0013 0.0290 -0.0404 0.0132 73 O1 3d2+ -0.3324 -0.3638 0.5202 0.0893 -0.2307 0.0022 0.0003 0.0084 -0.0345 0.0003 74 O23 1s -0.3734 -0.4057 -1.4250 0.5592 -1.9037 0.0088 0.0120 -0.2911 -0.1909 0.0008 75 O23 1s -0.5104 -0.3021 -2.5278 0.9712 -3.7813 0.0181 0.0159 -0.5582 -0.4097 -0.0074 76 O23 2px 0.1173 0.0411 -0.0832 -0.0533 0.1720 -0.0016 0.0062 0.0403 0.0228 0.0006 77 O23 2px -0.4181 0.1934 0.2717 0.1971 -0.9413 0.0114 -0.0026 -0.1506 -0.1498 -0.0001 78 O23 2px 0.3400 0.2176 0.2397 0.0364 -0.4255 0.0229 0.0240 0.0188 -0.0894 0.0163 79 O23 2py 0.2145 0.0669 0.1436 -0.0944 0.2997 -0.0016 -0.0232 0.0680 0.0396 -0.0043 80 O23 2py -0.8304 0.3527 -0.5246 0.3481 -1.6366 0.0177 0.0691 -0.3179 -0.2252 0.0128 81 O23 2py 0.0304 0.3968 0.2864 0.0753 -0.7011 0.0394 0.0248 -0.0736 -0.0908 0.0281 82 O23 2pz 0.1086 0.0619 0.0214 0.1143 0.0258 -0.0050 -0.0083 -0.0521 -0.0305 0.0085 83 O23 2pz -0.3589 -0.2496 -0.0982 -0.9827 -0.2156 0.0670 0.0158 0.1677 0.0523 -0.0663 84 O23 2pz 0.0670 0.3058 0.0016 1.5734 0.4659 -0.0345 -0.0107 -0.0235 -0.0544 -0.0101 85 O23 3d2- 0.3720 -0.6389 -0.2174 0.1587 -0.4079 0.0045 -0.0024 -0.0317 -0.0335 0.0010 86 O23 3d1- -0.4656 -0.1950 -0.0761 -0.4191 -0.0720 0.0257 -0.0038 0.0557 0.0088 -0.0236 87 O23 3d0 -0.5206 0.3239 0.0345 -0.0868 0.3413 -0.0051 -0.0032 -0.0020 0.0269 -0.0004 88 O23 3d1+ -0.2020 -0.1131 -0.0258 -0.2393 -0.0396 0.0145 0.0077 0.0246 0.0095 -0.0151 89 O23 3d2+ -0.1964 0.3571 0.6763 -0.0936 0.2374 -0.0027 -0.0093 0.0399 0.0067 -0.0032 90 N12 1s 0.0046 -0.0007 0.0068 -0.0054 -0.0072 0.0305 0.0090 -0.0318 -0.0411 -0.0347 91 N12 2px 0.0320 0.0045 0.0090 -0.0059 0.0036 0.0036 0.0009 -0.0051 -0.0037 -0.0032 92 N12 2px 0.0086 -0.0763 0.2149 0.1230 0.1000 -0.0025 -0.0042 0.0181 0.0132 0.0000 93 N12 2py 0.0443 0.0077 0.0292 -0.0107 0.0062 0.0062 0.0010 -0.0034 -0.0095 -0.0072 94 N12 2py 0.0544 -0.1233 -0.0923 0.2185 0.1708 -0.0050 -0.0012 0.0265 0.0235 0.0070 95 N12 2pz 0.0371 -0.0096 0.0222 0.0069 0.0210 0.0037 0.0015 -0.0017 -0.0052 -0.0026 96 N12 2pz 0.0073 0.0898 -0.0778 0.1211 0.1629 -0.0135 -0.0019 0.0029 -0.0099 -0.0112 97 N3 1s -0.0024 0.0000 -0.0062 -0.0026 -0.0036 0.0151 -0.0052 -0.0046 -0.0275 -0.0260 98 N3 2px 0.0479 -0.0052 0.0322 0.0044 -0.0057 -0.0026 0.0000 0.0027 0.0033 0.0029 99 N3 2px 0.0454 0.0721 0.0330 -0.1239 -0.0985 0.0023 0.0000 0.0023 -0.0247 -0.0037 100 N3 2pz -0.0246 -0.0042 -0.0221 0.0015 0.0077 0.0029 -0.0013 -0.0023 -0.0035 -0.0034 101 N3 2pz 0.0076 0.0435 0.0780 0.0644 0.0872 -0.0074 0.0017 -0.0090 0.0010 -0.0043 102 N45 1s 0.0006 -0.0047 0.0059 0.0126 -0.0038 -0.0263 0.0004 0.0135 -0.0411 0.0816 103 N45 2px 0.0001 0.0002 0.0013 0.0082 0.0045 -0.0037 0.0025 0.0071 -0.0053 0.0062 104 N45 2px -0.0681 -0.1177 0.1840 -0.1303 0.0323 0.0016 -0.0019 0.0174 -0.0024 -0.0039 105 N45 2py -0.0019 -0.0007 0.0232 0.0142 0.0087 -0.0068 -0.0027 0.0049 -0.0055 0.0108 106 N45 2py 0.0461 -0.2001 -0.0741 -0.2317 0.0419 0.0114 0.0049 -0.0132 0.0243 -0.0062 107 N45 2pz 0.0021 0.0226 -0.0181 0.0050 -0.0106 0.0029 -0.0023 -0.0086 -0.0020 -0.0073 108 N45 2pz 0.0011 -0.0270 0.0658 0.1848 -0.1020 0.0125 0.0043 0.0256 -0.0276 0.0118 109 N6 1s 0.0005 -0.0015 -0.0063 0.0072 -0.0026 -0.0199 -0.0009 -0.0197 0.0019 0.0400 110 N6 2px -0.0056 0.0001 0.0206 -0.0077 -0.0042 0.0043 -0.0013 0.0088 -0.0040 -0.0062 111 N6 2px 0.0041 0.1112 0.0323 0.1274 -0.0298 -0.0053 0.0012 -0.0124 -0.0014 0.0029 112 N6 2pz -0.0045 0.0106 0.0193 0.0017 -0.0053 0.0017 0.0023 0.0033 -0.0054 -0.0036 113 N6 2pz -0.0095 -0.0111 -0.0702 0.0973 -0.0492 0.0059 -0.0030 -0.0319 0.0111 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2293 5.2847 5.2870 5.4496 5.5449 5.5729 5.6755 40.1149 40.1415 40.4635 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 0.0408 -0.0152 0.0082 -0.0164 0.0000 -0.0007 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0162 0.2103 -0.0785 0.0345 -0.0947 0.0004 -0.0045 -0.0001 -0.0007 -0.0005 3 FE1 1s 0.0219 -0.3186 0.1194 -0.0242 0.1754 -0.0022 0.0094 0.0010 0.0078 0.0009 4 FE1 1s -0.0323 0.5446 -0.2082 0.0128 -0.6173 0.0147 -0.0388 -0.0164 -0.1254 -0.0013 5 FE1 1s -0.0446 -0.2806 0.1195 -0.5286 1.2148 -0.0275 0.0912 -0.0776 -0.5941 -0.0103 6 FE1 1s -0.0068 -0.0191 0.0082 -0.0164 0.0331 -0.0006 0.0028 -0.0101 -0.0771 -0.0008 7 FE1 2px -0.0001 0.0006 0.0013 0.0000 0.0001 -0.0011 -0.0031 0.0490 -0.0067 1.2424 8 FE1 2px -0.0013 0.0052 0.0131 -0.0001 0.0013 -0.0105 -0.0305 0.0292 -0.0040 0.7951 9 FE1 2px 0.0079 -0.0023 -0.0066 0.0005 -0.0017 0.0233 0.0437 -0.0091 0.0013 -0.4206 10 FE1 2px 0.0118 -0.1003 -0.2670 -0.0146 -0.0014 -0.3101 -0.0342 -0.1219 0.0159 0.2378 11 FE1 2px -0.0006 -0.0054 -0.0107 -0.0086 -0.0157 -0.1540 0.1607 -0.0350 0.0046 0.0616 12 FE1 2pz 0.0001 0.0009 -0.0002 0.0029 0.0110 -0.0003 0.0007 0.0106 0.0856 0.0225 13 FE1 2pz 0.0009 0.0111 -0.0030 0.0267 0.1036 -0.0030 0.0072 0.0064 0.0520 0.0144 14 FE1 2pz -0.0029 0.0066 -0.0049 -0.0492 -0.1945 0.0054 -0.0131 -0.0032 -0.0264 -0.0078 15 FE1 2pz 0.0365 -0.3216 0.1298 0.0172 0.9300 -0.0178 0.0589 0.0286 0.2196 0.0064 16 FE1 2pz 0.0193 0.0549 -0.0255 0.0884 -0.2723 0.0064 -0.0203 0.0276 0.2110 0.0027 17 FE1 3d0 0.0014 -0.0031 0.0014 -0.0046 0.0213 -0.0002 0.0015 0.0001 0.0005 0.0001 18 FE1 3d0 -0.0058 0.0033 -0.0020 0.0421 -0.0892 -0.0002 -0.0057 -0.0031 -0.0234 -0.0003 19 FE1 3d0 -0.0149 0.1485 -0.0613 0.1182 -0.4373 0.0089 -0.0338 -0.0030 -0.0231 -0.0021 20 FE1 3d1+ 0.0034 -0.0082 -0.0228 -0.0004 0.0007 -0.0047 -0.0097 -0.0032 0.0004 -0.0013 21 FE1 3d1+ -0.0159 0.0459 0.1264 0.0020 -0.0065 0.0247 0.0872 0.0246 -0.0032 0.0139 22 FE1 3d1+ -0.0126 0.0407 0.0941 0.0122 0.0361 0.2919 -0.4373 0.0544 -0.0070 -0.0904 23 FE1 3d2+ 0.0012 0.0047 0.0134 0.0002 -0.0004 0.0058 0.0061 0.0004 -0.0001 0.0011 24 FE1 3d2+ 0.0003 -0.0281 -0.0774 -0.0009 0.0038 -0.0293 -0.0585 -0.0070 0.0009 -0.0097 25 FE1 3d2+ -0.0165 -0.0104 -0.0269 -0.0010 -0.0188 0.0950 0.3435 -0.0220 0.0029 0.0600 26 FE1 4f0 0.1151 0.6447 -0.2406 -0.1610 0.0159 0.0018 0.0094 0.0002 0.0018 0.0000 27 FE1 4f1+ 0.8652 -0.1623 -0.4426 -0.0006 0.0069 -0.0277 0.0031 -0.0017 0.0002 -0.0003 28 FE1 4f2+ 0.4714 0.3046 0.8191 -0.0011 -0.0080 0.0205 -0.0298 0.0014 -0.0002 0.0003 29 FE1 4f3+ -0.1204 0.6403 -0.2359 -0.0790 -0.0613 0.0031 -0.0025 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0308 -0.0113 -0.0113 0.0156 -0.0005 0.0012 -0.0003 -0.0030 0.0000 31 FE2 1s 0.0158 0.1576 -0.0580 -0.0696 0.0817 -0.0020 0.0062 0.0036 0.0273 0.0000 32 FE2 1s -0.0214 -0.2298 0.0845 0.1420 -0.1237 0.0009 -0.0092 -0.0070 -0.0535 -0.0001 33 FE2 1s 0.0471 0.2897 -0.1043 -0.4765 0.4147 0.0020 0.0285 0.0123 0.0939 0.0023 34 FE2 1s 0.0400 0.2172 -0.0960 0.5956 -1.1840 0.0246 -0.0887 0.0889 0.6805 0.0085 35 FE2 1s 0.0058 0.0039 -0.0025 0.0111 -0.0371 0.0017 -0.0031 0.0073 0.0561 0.0012 36 FE2 2px -0.0012 0.0010 0.0025 -0.0001 0.0001 -0.0022 -0.0020 1.2320 -0.1614 -0.0505 37 FE2 2px -0.0112 0.0092 0.0241 -0.0007 0.0006 -0.0219 -0.0200 0.7888 -0.1033 -0.0344 38 FE2 2px 0.0158 -0.0133 -0.0351 0.0007 -0.0014 0.0283 0.0361 -0.4167 0.0546 0.0245 39 FE2 2px 0.0211 0.0037 0.0006 0.0070 0.0202 0.0930 -0.2786 0.2319 -0.0303 -0.1361 40 FE2 2px -0.0076 -0.0022 -0.0105 0.0087 0.0087 0.2158 -0.0761 0.0594 -0.0078 -0.0400 41 FE2 2pz 0.0001 0.0002 -0.0001 -0.0103 0.0032 0.0004 0.0001 0.1612 1.2307 -0.0013 42 FE2 2pz 0.0008 0.0016 -0.0004 -0.0989 0.0311 0.0040 0.0014 0.1037 0.7913 -0.0009 43 FE2 2pz -0.0026 -0.0226 0.0080 0.1892 -0.0615 -0.0076 -0.0030 -0.0560 -0.4272 0.0005 44 FE2 2pz 0.0365 0.1508 -0.0515 -0.7628 0.5176 0.0249 0.0319 0.0502 0.3835 0.0032 45 FE2 2pz 0.0140 0.0534 -0.0234 0.1584 -0.2572 0.0027 -0.0195 0.0244 0.1871 0.0033 46 FE2 3d0 -0.0025 -0.0134 0.0049 0.0174 -0.0152 -0.0006 -0.0010 -0.0006 -0.0042 0.0000 47 FE2 3d0 0.0096 0.0283 -0.0098 -0.0604 0.0856 0.0020 0.0057 0.0024 0.0187 0.0004 48 FE2 3d0 0.0063 0.0726 -0.0223 -0.2542 0.3494 -0.0103 0.0245 0.0149 0.1129 0.0003 49 FE2 3d1+ -0.0001 0.0025 0.0066 0.0004 -0.0004 0.0068 0.0070 0.0011 -0.0001 0.0032 50 FE2 3d1+ 0.0153 -0.0192 -0.0513 -0.0039 0.0028 -0.0703 -0.0505 -0.0126 0.0017 -0.0233 51 FE2 3d1+ 0.0037 0.0066 0.0063 0.0186 0.0163 0.5305 -0.0992 0.0893 -0.0116 -0.0624 52 FE2 3d2+ -0.0013 0.0013 0.0036 0.0005 -0.0004 0.0033 0.0069 0.0009 -0.0001 0.0003 53 FE2 3d2+ 0.0102 -0.0107 -0.0295 -0.0038 0.0026 -0.0417 -0.0457 -0.0082 0.0011 -0.0058 54 FE2 3d2+ 0.0024 0.0068 0.0203 0.0201 -0.0103 0.2637 0.2158 0.0561 -0.0074 -0.0225 55 FE2 4f0 0.0029 -0.0866 0.0343 0.0275 0.0560 -0.0091 0.0017 0.0002 0.0010 0.0000 56 FE2 4f1+ 0.0226 -0.0224 -0.0618 -0.0036 0.0026 0.0142 -0.0102 -0.0003 0.0000 -0.0018 57 FE2 4f2+ 0.0244 -0.0263 -0.0693 -0.0056 0.0026 0.0232 -0.0003 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0029 0.0791 -0.0302 -0.0538 -0.0045 0.0017 0.0000 0.0001 0.0007 0.0000 59 H1 1s -0.0055 -0.0038 0.0082 0.0052 0.0020 0.0267 0.0400 0.0151 0.0013 0.0142 60 H1 1s -0.0397 -0.0547 0.0787 0.1472 0.0689 0.0073 0.0205 0.0312 -0.0163 0.0308 61 H23 1s 0.0069 -0.0137 -0.0017 0.0055 0.0105 -0.0264 -0.0387 -0.0138 0.0084 -0.0144 62 H23 1s 0.0333 -0.1654 0.0068 0.2940 0.1441 -0.0289 -0.0051 -0.0360 -0.0197 -0.0302 63 O1 1s -0.0119 -0.1144 0.2421 0.0810 0.0346 -0.0466 -0.0655 0.0003 -0.0020 0.0020 64 O1 1s -0.0140 -0.2455 0.4575 0.1879 0.0960 -0.1456 -0.2085 -0.0445 -0.0231 -0.0386 65 O1 2px -0.0170 -0.0269 0.0664 0.0354 0.0145 0.0120 0.0198 0.0179 0.0024 0.0169 66 O1 2px 0.0545 0.1622 -0.2790 -0.2015 -0.0923 -0.0610 -0.1058 -0.0547 0.0156 -0.0556 67 O1 2px 0.0238 0.0741 -0.0058 -0.1529 -0.0620 -0.1287 -0.2047 -0.0430 0.0267 -0.0434 68 O1 2pz -0.0123 0.0112 -0.0291 -0.0006 -0.0013 -0.0111 0.0065 0.0011 0.0042 -0.0013 69 O1 2pz 0.0313 -0.0225 0.1173 -0.0336 0.0707 0.0631 -0.0304 0.0289 0.0022 -0.0255 70 O1 2pz -0.0038 0.0755 -0.0282 0.2112 -0.4184 0.0687 -0.0636 0.0939 0.0302 -0.0931 71 O1 3d0 0.0028 0.0145 0.0109 -0.0163 -0.0116 0.0103 0.0128 0.0030 0.0042 0.0026 72 O1 3d1+ -0.0055 0.0043 -0.0468 0.0106 -0.0198 -0.0015 -0.0024 0.0014 -0.0002 -0.0040 73 O1 3d2+ -0.0030 -0.0183 0.0418 0.0152 0.0058 0.0053 0.0087 0.0043 0.0004 0.0049 74 O23 1s 0.0157 -0.4240 -0.0416 0.1645 0.0628 0.0345 0.0676 -0.0011 -0.0037 -0.0020 75 O23 1s 0.0236 -0.8492 -0.0493 0.3873 0.1632 0.1170 0.2173 0.0333 -0.0622 0.0400 76 O23 2px 0.0054 0.0548 0.0094 -0.0348 -0.0160 -0.0027 -0.0115 0.0085 -0.0058 0.0086 77 O23 2px -0.0057 -0.2558 0.0231 0.1972 0.1006 -0.0141 0.0113 -0.0364 -0.0037 -0.0338 78 O23 2px 0.0063 -0.0412 0.0988 0.1548 0.0704 0.0711 0.1365 -0.0599 -0.0133 -0.0491 79 O23 2py -0.0233 0.0938 0.0125 -0.0583 -0.0300 0.0207 0.0262 0.0136 -0.0100 0.0150 80 O23 2py 0.0691 -0.4708 -0.0320 0.3349 0.1809 -0.0935 -0.1074 -0.0460 -0.0085 -0.0444 81 O23 2py 0.0138 -0.1209 0.0270 0.2489 0.1451 -0.2113 -0.2944 -0.0246 -0.0333 -0.0203 82 O23 2pz 0.0100 0.0473 0.0077 0.0003 -0.0015 0.0105 -0.0062 0.0006 0.0087 0.0015 83 O23 2pz -0.0135 -0.1526 -0.0514 -0.0761 0.1343 -0.0604 0.0418 -0.0266 0.0154 0.0257 84 O23 2pz 0.0037 0.1470 -0.0689 0.3991 -0.8460 -0.0455 -0.0288 -0.0775 0.0954 0.0945 85 O23 3d2- -0.0036 -0.0568 0.0043 0.0256 0.0121 -0.0050 -0.0043 -0.0057 0.0024 -0.0065 86 O23 3d1- 0.0056 -0.0464 -0.0241 -0.0171 0.0355 0.0024 -0.0032 -0.0023 0.0004 0.0000 87 O23 3d0 -0.0028 0.0134 -0.0216 -0.0337 -0.0203 -0.0075 -0.0149 -0.0012 0.0094 -0.0029 88 O23 3d1+ -0.0061 -0.0248 -0.0091 -0.0108 0.0200 -0.0065 0.0072 0.0069 -0.0008 -0.0082 89 O23 3d2+ -0.0119 0.0428 0.0246 -0.0143 -0.0072 0.0063 0.0081 -0.0020 -0.0007 -0.0011 90 N12 1s 0.0155 -0.1005 0.0484 -0.3606 -1.1929 -0.1262 0.7706 -0.0026 -0.0008 -0.0036 91 N12 2px 0.0024 -0.0036 0.0099 -0.0226 -0.0591 0.0009 0.0238 0.0022 0.0004 0.0028 92 N12 2px 0.0022 0.0293 0.0146 0.0367 0.0285 -0.0828 0.0405 -0.0104 0.0136 -0.0244 93 N12 2py -0.0013 -0.0091 0.0102 -0.0397 -0.1040 -0.0155 0.0653 -0.0006 0.0013 0.0058 94 N12 2py -0.0037 0.0324 -0.0344 0.0688 0.0596 0.0559 0.0046 0.0062 0.0203 0.0175 95 N12 2pz 0.0027 0.0020 0.0051 -0.0291 -0.0818 -0.0139 0.0458 0.0007 0.0015 0.0046 96 N12 2pz -0.0022 0.0034 -0.0326 0.0080 0.0308 -0.0243 0.0408 -0.0115 -0.0031 0.0166 97 N3 1s -0.0021 -0.0526 -0.0162 -0.1616 -0.5058 0.1799 -0.8892 0.0024 -0.0009 0.0031 98 N3 2px -0.0020 0.0063 0.0082 0.0125 0.0249 -0.0096 0.0363 0.0003 -0.0008 0.0062 99 N3 2px 0.0012 -0.0244 0.0008 -0.0397 -0.0345 0.0108 0.0179 -0.0046 -0.0116 0.0026 100 N3 2pz -0.0018 -0.0046 -0.0071 -0.0200 -0.0572 0.0254 -0.0912 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0026 0.0195 0.0278 0.0037 0.0188 0.0229 -0.0358 0.0106 -0.0037 -0.0160 102 N45 1s -0.0025 -0.1746 0.0502 -1.0775 0.3760 0.8955 0.1853 -0.0010 0.0189 -0.0022 103 N45 2px -0.0006 -0.0122 0.0029 -0.0580 0.0149 0.0293 0.0099 0.0021 -0.0061 0.0018 104 N45 2px -0.0045 0.0272 0.0030 0.0560 0.0207 0.0680 -0.0587 -0.0270 -0.0062 -0.0108 105 N45 2py -0.0013 -0.0195 0.0092 -0.1005 0.0272 0.0809 0.0109 0.0042 -0.0106 -0.0012 106 N45 2py 0.0039 0.0407 -0.0071 0.1018 0.0206 -0.0429 0.0565 0.0146 -0.0189 0.0029 107 N45 2pz 0.0000 0.0113 -0.0054 0.0745 -0.0235 -0.0568 -0.0051 -0.0036 0.0067 -0.0001 108 N45 2pz -0.0022 0.0030 -0.0035 -0.0220 0.0099 -0.0478 0.0076 -0.0137 0.0192 0.0120 109 N6 1s -0.0199 -0.0818 0.0502 -0.5964 0.1824 -0.8264 -0.1602 0.0047 0.0088 0.0022 110 N6 2px 0.0019 0.0121 -0.0039 0.0625 -0.0147 0.0757 0.0126 0.0069 0.0049 -0.0001 111 N6 2px -0.0011 -0.0178 0.0190 -0.0514 -0.0163 0.0183 0.0147 0.0029 0.0094 -0.0023 112 N6 2pz 0.0019 0.0064 -0.0015 0.0413 -0.0108 0.0523 0.0037 0.0048 0.0025 0.0002 113 N6 2pz -0.0012 0.0038 0.0021 -0.0105 0.0071 0.0435 -0.0068 0.0171 0.0065 -0.0122 Orbital 111 112 113 Energy 40.5090 56.1705 56.5530 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3040 -1.6710 2 FE1 1s -0.0264 0.2795 -1.6338 3 FE1 1s 0.0504 -0.1430 0.9773 4 FE1 1s -0.0784 0.0236 -0.8316 5 FE1 1s -0.5305 0.1789 0.4934 6 FE1 1s -0.0418 -0.0078 -0.0197 7 FE1 2px -0.0225 0.0000 0.0000 8 FE1 2px -0.0144 0.0000 0.0000 9 FE1 2px 0.0076 0.0000 0.0000 10 FE1 2px -0.0043 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2410 -0.0034 0.0112 13 FE1 2pz 0.7971 -0.0052 0.0201 14 FE1 2pz -0.4286 0.0070 -0.0453 15 FE1 2pz 0.3486 0.1171 0.4060 16 FE1 2pz 0.1421 -0.0287 -0.0409 17 FE1 3d0 0.0039 0.0040 0.0086 18 FE1 3d0 -0.0141 -0.0348 -0.0415 19 FE1 3d0 -0.1231 -0.0546 -0.2264 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0017 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0011 0.0000 0.0000 26 FE1 4f0 0.0011 0.0036 -0.0003 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0029 30 FE2 1s 0.0010 1.6694 0.3133 31 FE2 1s -0.0012 1.6260 0.3228 32 FE2 1s -0.0046 -0.9615 -0.2158 33 FE2 1s 0.1268 0.7588 0.2866 34 FE2 1s 0.4307 -0.4037 -0.3359 35 FE2 1s 0.0659 0.0143 0.0146 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0026 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0878 0.0121 0.0004 42 FE2 2pz -0.0593 0.0214 0.0014 43 FE2 2pz 0.0333 -0.0457 -0.0081 44 FE2 2pz 0.1737 0.3186 0.2548 45 FE2 2pz 0.1724 -0.0344 -0.0434 46 FE2 3d0 0.0002 -0.0068 -0.0071 47 FE2 3d0 0.0200 0.0276 0.0496 48 FE2 3d0 0.0280 0.1880 0.1338 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0012 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0012 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0027 0.0001 59 H1 1s -0.0043 -0.0015 0.0015 60 H1 1s 0.0109 -0.0613 0.0415 61 H23 1s -0.0079 -0.0030 0.0030 62 H23 1s 0.0235 -0.1226 0.0830 63 O1 1s -0.0011 -0.0341 0.0229 64 O1 1s 0.0280 -0.0996 0.0719 65 O1 2px -0.0069 -0.0088 0.0057 66 O1 2px -0.0026 0.0886 -0.0634 67 O1 2px -0.0212 0.0925 -0.0639 68 O1 2pz 0.0037 -0.0038 -0.0048 69 O1 2pz 0.0040 0.0455 0.0645 70 O1 2pz 0.0169 -0.1017 -0.1465 71 O1 3d0 -0.0056 0.0015 -0.0021 72 O1 3d1+ 0.0013 -0.0101 -0.0137 73 O1 3d2+ -0.0023 -0.0056 0.0037 74 O23 1s -0.0022 -0.0681 0.0457 75 O23 1s 0.0539 -0.1992 0.1438 76 O23 2px 0.0065 0.0088 -0.0057 77 O23 2px 0.0042 -0.0886 0.0634 78 O23 2px 0.0227 -0.0924 0.0640 79 O23 2py 0.0112 0.0152 -0.0098 80 O23 2py 0.0070 -0.1534 0.1097 81 O23 2py 0.0383 -0.1602 0.1106 82 O23 2pz 0.0074 -0.0077 -0.0097 83 O23 2pz 0.0065 0.0910 0.1291 84 O23 2pz 0.0287 -0.2037 -0.2932 85 O23 3d2- -0.0037 -0.0096 0.0064 86 O23 3d1- -0.0022 0.0176 0.0238 87 O23 3d0 -0.0110 0.0029 -0.0042 88 O23 3d1+ -0.0011 0.0101 0.0137 89 O23 3d2+ 0.0022 0.0056 -0.0037 90 N12 1s -0.0187 -0.0042 -0.0025 91 N12 2px 0.0057 0.0011 -0.0006 92 N12 2px 0.0056 0.0036 -0.0399 93 N12 2py 0.0099 0.0019 -0.0010 94 N12 2py 0.0087 0.0062 -0.0691 95 N12 2pz 0.0060 0.0021 -0.0027 96 N12 2pz 0.0188 -0.0084 -0.0301 97 N3 1s -0.0094 -0.0021 -0.0013 98 N3 2px -0.0059 -0.0011 0.0006 99 N3 2px -0.0053 -0.0036 0.0399 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0098 -0.0042 -0.0151 102 N45 1s -0.0008 0.0009 0.0054 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0072 0.0389 0.0117 105 N45 2py -0.0002 0.0015 -0.0016 106 N45 2py -0.0129 0.0675 0.0205 107 N45 2pz 0.0007 -0.0031 0.0011 108 N45 2pz -0.0053 -0.0244 -0.0180 109 N6 1s -0.0004 0.0005 0.0027 110 N6 2px 0.0001 -0.0009 0.0009 111 N6 2px 0.0074 -0.0389 -0.0117 112 N6 2pz 0.0004 -0.0015 0.0005 113 N6 2pz -0.0023 -0.0122 -0.0090 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2485 -2.9694 -1.5322 -0.9086 -0.8358 -0.7825 -0.7720 -0.7338 -0.7150 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0033 1 FE1 2py -0.0001 0.1108 -0.0047 0.0060 -0.0016 -0.0097 -0.0011 0.0055 -0.0004 0.0003 2 FE1 2py -0.0006 0.7329 -0.0324 0.0422 -0.0116 -0.0688 -0.0081 0.0391 -0.0028 0.0025 3 FE1 2py 0.0000 0.3970 -0.0115 0.0184 -0.0107 -0.0331 -0.0106 0.0480 -0.0038 -0.0030 4 FE1 2py -0.0040 0.0063 0.0163 -0.0079 0.0467 0.0827 -0.0397 -0.0032 0.0035 -0.0004 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0114 -0.0348 0.0642 0.1072 -0.2387 0.0178 0.0207 6 FE1 3d2- -0.0002 0.0005 -0.0089 0.0150 0.0058 -0.0240 0.0531 -0.0205 -0.0024 -0.8331 7 FE1 3d2- -0.0001 0.0007 -0.0063 0.0033 0.0040 -0.0078 0.0473 -0.0318 -0.0007 -0.2558 8 FE1 3d2- 0.0036 -0.0006 -0.0055 0.0310 0.0711 -0.0074 -0.0230 -0.0824 0.0101 0.0231 9 FE1 3d1- 0.0000 0.0002 -0.0132 0.0419 -0.0052 -0.0279 0.0223 -0.0492 0.0040 0.1410 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0192 -0.0051 -0.0118 0.0239 -0.0666 0.0054 0.0522 11 FE1 3d1- -0.0008 0.0001 0.0041 -0.0094 -0.0499 0.0123 0.1310 -0.2093 0.0118 0.0301 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0003 0.0009 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0046 0.0065 -0.0093 0.0082 -0.0019 0.0007 0.0002 -0.0001 16 FE2 2py -0.7496 -0.0010 -0.0323 0.0467 -0.0673 0.0590 -0.0138 0.0049 0.0017 -0.0004 17 FE2 2py -0.3818 -0.0006 -0.0079 0.0108 -0.0469 0.0187 0.0039 0.0095 0.0001 -0.0041 18 FE2 2py 0.0036 0.0001 0.0317 -0.0649 0.0531 -0.1114 0.0739 -0.0611 -0.0107 0.0168 19 FE2 2py 0.0004 0.0000 -0.0012 0.0123 0.2586 -0.0506 -0.1103 0.0076 0.0036 0.0108 20 FE2 3d2- -0.0012 0.0002 -0.0135 0.0389 0.0664 0.0802 0.0066 0.0332 -0.0067 -0.1956 21 FE2 3d2- 0.0001 -0.0001 -0.0105 0.0220 0.0623 0.0451 -0.0014 0.0246 -0.0037 -0.0442 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0191 0.0752 0.0383 0.0344 -0.0890 0.0006 0.0248 23 FE2 3d1- 0.0028 0.0001 0.0211 -0.0919 -0.0715 -0.0488 0.0624 0.0075 -0.0065 0.1574 24 FE2 3d1- 0.0016 0.0005 0.0163 -0.0526 -0.0806 -0.0201 0.0506 0.0058 -0.0042 0.0366 25 FE2 3d1- 0.0002 -0.0004 0.0067 -0.0465 -0.1819 0.0013 0.1440 -0.0613 -0.0138 -0.0050 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0003 0.0002 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0012 -0.0009 0.0020 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0005 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1619 -0.3182 0.0254 0.0034 -0.0686 -0.0384 0.0077 -0.0157 30 H23 1s -0.0034 0.0008 -0.0174 -0.1358 -0.1319 -0.0145 -0.0447 0.1186 -0.0129 -0.0402 31 O1 2py -0.0005 0.0006 0.0039 -0.0708 0.1355 0.1257 0.4109 0.2307 0.3019 0.0484 32 O1 2py -0.0009 0.0012 0.0010 -0.0536 0.1006 0.1039 0.3365 0.2055 0.2548 0.0474 33 O1 2py -0.0006 -0.0003 0.0007 -0.0162 -0.1111 0.0068 0.0620 0.1785 0.0628 -0.0162 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0001 0.0004 0.0020 0.0016 0.0035 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0003 -0.0016 -0.0018 -0.0015 -0.0013 36 O23 1s -0.0037 0.0059 0.6239 -0.0942 -0.0235 0.0134 -0.0537 0.0079 0.0058 -0.0469 37 O23 1s 0.0088 -0.0071 -0.7403 0.1488 -0.0624 -0.0306 0.1289 0.1239 -0.0298 0.0817 38 O23 2px 0.0028 -0.0032 0.0215 0.3994 -0.1257 -0.1103 -0.2046 -0.0697 0.6520 -0.0180 39 O23 2px 0.0009 -0.0026 0.0035 0.3282 -0.1203 -0.0951 -0.1636 -0.0456 0.5434 -0.0142 40 O23 2px 0.0001 -0.0002 0.0106 0.0650 -0.0162 -0.0115 -0.0374 -0.0426 0.1484 0.0096 41 O23 2py 0.0036 -0.0043 0.0462 0.5584 0.0320 0.0481 0.2927 0.1088 -0.3949 0.0667 42 O23 2py 0.0003 -0.0021 0.0119 0.4667 -0.0300 0.0350 0.2423 0.1372 -0.3382 0.0720 43 O23 2py -0.0044 -0.0010 0.0215 0.0846 -0.2239 -0.0125 0.0277 0.2365 -0.1117 -0.0140 44 O23 2pz -0.0044 -0.0050 0.0057 -0.0476 -0.0248 -0.7425 0.2805 -0.0872 -0.0093 0.0266 45 O23 2pz -0.0061 -0.0048 0.0077 -0.0294 0.0220 -0.6209 0.1904 -0.0365 -0.0061 0.0323 46 O23 2pz -0.0077 0.0012 0.0028 -0.0183 -0.1993 -0.0278 0.2550 -0.2035 0.0035 0.0211 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0007 0.0006 -0.0017 -0.0006 -0.0043 -0.0006 48 O23 3d1- -0.0015 -0.0017 0.0010 -0.0033 0.0044 -0.0015 -0.0048 0.0028 0.0021 -0.0017 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0023 0.0053 0.0031 0.0044 -0.0009 -0.0009 50 O23 3d1+ -0.0013 -0.0014 0.0002 -0.0021 0.0038 -0.0016 -0.0008 0.0029 -0.0037 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0006 0.0000 0.0023 0.0007 -0.0063 0.0019 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0054 0.0276 0.0483 -0.1281 0.0098 0.0064 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0045 -0.0167 -0.0725 -0.1188 0.3220 -0.0227 -0.0270 54 N12 2px -0.0014 -0.0011 0.0030 -0.0120 -0.0278 -0.0670 -0.1136 0.3257 -0.0295 -0.0332 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0286 -0.1181 -0.2070 0.5492 -0.0434 -0.0360 56 N12 2py -0.0004 -0.0036 -0.0039 -0.0035 -0.0343 -0.1574 -0.2598 0.6894 -0.0510 -0.0712 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0054 -0.0257 -0.1040 -0.1745 0.4557 -0.0345 -0.0260 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0003 -0.0084 -0.1037 -0.2195 0.5430 -0.0405 -0.0586 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0035 -0.0004 -0.0035 0.0016 0.0053 60 N3 2py 0.0007 -0.0009 -0.0047 0.0087 0.0089 -0.0223 -0.0308 0.0624 -0.0063 -0.0071 61 N45 1s -0.0020 0.0000 -0.0008 0.0154 0.1306 -0.0145 -0.0404 -0.0103 0.0035 0.0053 62 N45 2px 0.0013 0.0000 0.0004 -0.0364 -0.3266 0.0420 0.0975 0.0289 -0.0059 -0.0173 63 N45 2px 0.0034 0.0004 0.0012 -0.0344 -0.3253 0.0240 0.0775 0.0461 -0.0048 -0.0252 64 N45 2py 0.0021 0.0000 0.0014 -0.0635 -0.5602 0.0628 0.1677 0.0463 -0.0160 -0.0287 65 N45 2py 0.0054 -0.0002 -0.0043 -0.0691 -0.7176 0.0932 0.2103 0.0584 -0.0206 -0.0463 66 N45 2pz -0.0020 0.0000 -0.0006 0.0497 0.4602 -0.0550 -0.1304 -0.0366 0.0109 0.0246 67 N45 2pz -0.0010 0.0001 -0.0041 0.0632 0.4940 -0.0524 -0.1976 -0.0215 0.0205 0.0306 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0036 -0.0050 -0.0006 -0.0014 0.0018 0.0007 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0033 -0.0664 0.0251 0.0349 -0.0102 -0.0020 -0.0010 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1618 -0.1320 -0.0817 -0.0549 -0.0279 -0.0200 -0.0152 Occ. No. 1.0525 0.9947 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 0.0016 0.0000 -0.0019 0.0017 -0.0024 -0.0005 0.0012 0.0004 0.0006 2 FE1 2py -0.0016 0.0120 -0.0003 -0.0138 0.0124 -0.0176 -0.0033 0.0085 0.0026 0.0041 3 FE1 2py -0.0032 -0.0049 -0.0019 0.0077 0.0001 -0.0154 0.0019 0.0119 0.0055 -0.0023 4 FE1 2py -0.0053 -0.0337 0.0399 -0.2812 0.0697 0.5112 0.1934 -0.2363 -0.0881 0.1571 5 FE1 2py 0.0091 0.0549 -0.0058 0.2150 -2.2958 -0.2543 -1.1786 -0.3069 -0.1425 0.4127 6 FE1 3d2- 0.0091 -0.2074 0.2046 0.0140 0.0016 0.0153 0.0180 0.0042 -0.0045 -0.0499 7 FE1 3d2- 0.0062 -0.0541 0.0581 0.0143 -0.0114 -0.0231 -0.0142 -0.0125 -0.0065 -0.0304 8 FE1 3d2- 0.0109 0.0411 0.0391 -0.0739 0.2735 0.4634 0.3556 0.4600 0.1212 -0.0371 9 FE1 3d1- -0.2886 -0.8114 -0.1399 0.0057 0.0221 0.0218 0.0280 0.0048 0.0048 0.0468 10 FE1 3d1- -0.0947 -0.2537 -0.0477 0.0175 -0.0012 -0.0103 0.0012 0.0035 0.0047 0.0330 11 FE1 3d1- 0.0271 0.1007 -0.0482 0.0587 0.3133 -0.2357 0.0360 -0.1026 -0.0342 -0.0997 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0005 0.0001 0.0018 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0001 -0.0004 15 FE2 2py -0.0004 0.0000 0.0023 -0.0036 -0.0004 -0.0019 -0.0018 0.0038 0.0015 0.0034 16 FE2 2py -0.0026 0.0003 0.0171 -0.0262 -0.0031 -0.0139 -0.0131 0.0283 0.0112 0.0252 17 FE2 2py 0.0011 -0.0002 -0.0076 0.0071 -0.0103 -0.0031 -0.0036 0.0004 0.0044 0.0202 18 FE2 2py 0.0144 0.0328 -0.0470 -0.2383 0.2367 0.3587 0.3236 0.0025 -0.0457 -0.3605 19 FE2 2py -0.0015 -0.0152 0.0621 1.5805 1.4305 -1.0597 0.0325 1.5854 0.3708 -0.5208 20 FE2 3d2- -0.6907 0.2905 -0.4716 0.0076 0.0000 0.0490 -0.0298 -0.0202 -0.0036 0.0102 21 FE2 3d2- -0.1643 0.0609 -0.0956 0.0117 0.0166 -0.0090 -0.0060 -0.0046 0.0027 -0.0087 22 FE2 3d2- 0.0194 0.0258 0.0366 -0.1013 -0.2897 0.2353 0.0381 0.1353 -0.0390 0.1775 23 FE2 3d1- -0.5067 0.0798 0.7336 0.0219 0.0246 -0.0054 -0.0335 -0.0204 -0.0067 -0.0067 24 FE2 3d1- -0.1203 0.0196 0.1544 -0.0222 0.0096 0.0445 -0.0055 -0.0140 -0.0017 0.0036 25 FE2 3d1- 0.0279 0.0448 -0.1189 0.2605 0.1558 -0.1700 0.0535 0.2763 0.0047 -0.0654 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 -0.0001 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0005 0.0006 0.0010 -0.0009 -0.0022 -0.0010 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0004 0.0016 0.0005 0.0007 29 H23 1s -0.0022 -0.0350 -0.0439 0.0009 0.0091 -0.0535 -0.0742 -0.0253 -0.0120 -0.0434 30 H23 1s -0.0096 -0.0613 -0.0769 -0.2494 0.0340 0.6866 0.5722 -0.2317 -0.0230 0.1511 31 O1 2py 0.0484 -0.0356 -0.0148 -0.0473 0.0319 0.0702 -0.0242 0.0854 -0.0337 -0.0324 32 O1 2py 0.0441 -0.0387 -0.0164 -0.0064 0.0241 0.0945 -0.0225 0.1580 -0.0605 -0.0592 33 O1 2py -0.0058 -0.0393 -0.0437 -0.3083 0.1469 -0.2552 0.0973 -1.0645 0.2147 0.1959 34 O1 3d2- 0.0002 -0.0007 -0.0002 -0.0014 0.0006 -0.0027 -0.0020 -0.0014 0.0019 0.0015 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0002 -0.0015 0.0014 -0.0040 0.0004 -0.0019 0.0058 36 O23 1s -0.0146 -0.0597 -0.0703 -0.0517 0.0289 -0.0782 -0.0797 0.0270 0.0027 -0.0099 37 O23 1s 0.0333 0.0996 0.0919 0.3476 -0.1591 0.0079 0.0757 -0.0296 -0.0283 -0.0113 38 O23 2px -0.0415 0.0672 0.0667 0.0083 -0.0025 -0.1344 -0.0566 -0.0727 -0.0911 -0.0215 39 O23 2px -0.0344 0.0794 0.0673 -0.0761 0.0273 -0.1098 -0.0604 -0.1348 -0.1841 -0.0378 40 O23 2px 0.0092 0.0372 0.0293 -0.2916 0.0012 1.6033 1.1979 0.3295 0.6511 0.3424 41 O23 2py 0.0302 0.0432 0.0857 -0.0921 0.0641 -0.0996 -0.1677 -0.0333 0.0212 -0.0993 42 O23 2py 0.0335 0.0575 0.0842 -0.1678 0.0990 -0.0313 -0.2019 -0.0914 0.0302 -0.1689 43 O23 2py 0.0033 -0.0134 -0.0406 -1.0293 0.3030 2.4650 2.5216 -0.7446 -0.3312 0.8778 44 O23 2pz -0.0140 0.1101 -0.1566 -0.0694 -0.0845 -0.0175 -0.0192 0.1022 0.0327 -0.0257 45 O23 2pz -0.0125 0.1107 -0.1378 -0.0972 -0.0950 0.0000 -0.0333 0.1303 0.0537 -0.0343 46 O23 2pz 0.0224 0.1013 -0.0975 -0.0723 -1.0285 0.0019 -0.4225 -1.0181 -0.3908 0.9316 47 O23 3d2- -0.0002 -0.0035 -0.0032 0.0038 -0.0022 0.0021 0.0033 -0.0035 -0.0021 0.0015 48 O23 3d1- -0.0015 -0.0047 0.0032 -0.0008 -0.0027 0.0013 -0.0003 0.0015 0.0033 -0.0006 49 O23 3d0 0.0002 0.0019 0.0037 -0.0068 0.0026 -0.0038 0.0004 0.0038 0.0013 0.0048 50 O23 3d1+ -0.0012 -0.0029 0.0013 -0.0002 0.0002 -0.0013 0.0045 0.0019 -0.0043 -0.0049 51 O23 3d2+ 0.0003 0.0013 0.0017 -0.0038 0.0019 -0.0041 -0.0039 0.0025 -0.0022 0.0005 52 N12 1s 0.0036 0.0193 -0.0011 -0.0109 0.0134 -0.0068 0.0031 0.0001 -0.0002 0.0091 53 N12 2px -0.0106 -0.0545 0.0037 -0.0014 0.0421 -0.0224 0.0189 -0.0524 0.0205 0.1955 54 N12 2px -0.0217 -0.0904 -0.0098 0.0044 0.1307 -0.1694 -0.0230 -0.2519 -0.0062 0.6094 55 N12 2py -0.0211 -0.0996 0.0041 0.0201 -0.0059 0.0356 0.0322 -0.0065 -0.0028 -0.0219 56 N12 2py -0.0446 -0.1869 0.0061 -0.0460 0.2082 0.1648 0.1510 -0.0873 -0.0032 -0.0253 57 N12 2pz -0.0192 -0.0829 0.0012 -0.0049 0.0256 0.0400 0.0263 0.0533 -0.0097 -0.1817 58 N12 2pz -0.0364 -0.1541 0.0177 -0.0769 0.1714 0.2031 0.1293 0.1439 -0.0107 -0.5345 59 N3 2py -0.0013 -0.0025 -0.0011 0.0101 -0.0348 0.0301 -0.0025 0.0243 -0.0009 -0.1340 60 N3 2py -0.0036 -0.0146 0.0110 -0.0271 0.0078 0.2120 0.0966 0.1441 -0.0078 -0.3899 61 N45 1s -0.0031 -0.0029 0.0282 -0.0262 -0.0049 -0.0042 0.0036 0.0140 0.0065 0.0074 62 N45 2px 0.0038 0.0079 -0.0788 -0.0482 -0.0477 -0.0841 0.1469 -0.0478 0.2997 -0.0575 63 N45 2px 0.0044 0.0009 -0.0955 -0.1650 -0.0855 -0.2836 0.4830 -0.1706 0.9450 -0.2663 64 N45 2py 0.0134 0.0137 -0.1376 0.0410 -0.0027 0.0575 0.0762 -0.2311 -0.2389 -0.0656 65 N45 2py 0.0166 0.0241 -0.2119 -0.1027 -0.0571 0.1923 0.3237 -0.7510 -0.7542 -0.2975 66 N45 2pz -0.0130 -0.0098 0.1101 0.0045 -0.0139 -0.1361 0.2131 -0.1240 -0.0312 -0.1214 67 N45 2pz -0.0160 -0.0296 0.1717 0.0275 0.0297 -0.2768 0.6349 -0.3834 -0.0637 -0.3838 68 N6 2py 0.0034 -0.0001 -0.0003 0.0628 0.0452 0.1249 -0.1001 -0.1777 0.1288 -0.0488 69 N6 2py 0.0041 0.0109 -0.0213 0.0944 0.0648 0.4303 -0.2801 -0.5331 0.3964 -0.1351 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0081 0.0285 0.0353 0.0731 0.0802 0.1093 0.1455 0.1928 0.2297 0.2526 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0033 0.0011 -0.0012 0.0039 -0.0019 -0.0020 -0.0148 -0.0091 0.0035 0.0014 2 FE1 2py 0.0239 0.0080 -0.0088 0.0280 -0.0140 -0.0145 -0.1078 -0.0664 0.0257 0.0102 3 FE1 2py -0.0141 0.0004 -0.0131 0.0349 -0.0240 -0.0052 -0.0881 -0.0544 0.0485 0.0210 4 FE1 2py 0.2700 -0.0181 0.4265 -0.7543 0.4517 0.2620 1.3325 0.6340 -0.7791 -0.4918 5 FE1 2py 1.6985 0.3766 0.1849 -0.3059 0.7047 -0.7773 -0.5137 -0.2603 0.6191 0.1681 6 FE1 3d2- -0.0150 -0.0128 0.0324 -0.0074 0.0016 0.0019 -0.0324 -0.0307 0.0301 -0.0882 7 FE1 3d2- -0.0206 -0.0129 0.0589 -0.0073 0.0065 -0.0178 0.0069 0.0259 0.0617 -0.1264 8 FE1 3d2- 0.1169 0.0846 -0.9664 0.2461 -0.2862 0.2691 0.4060 -0.0713 -0.5953 2.7234 9 FE1 3d1- 0.0201 0.0081 -0.0021 0.0023 0.0027 -0.0133 -0.0464 -0.0035 0.0287 0.0834 10 FE1 3d1- 0.0127 0.0100 -0.0310 0.0165 -0.0061 -0.0142 0.0420 0.0376 -0.0049 0.1013 11 FE1 3d1- -0.3217 -0.1145 0.7024 -0.1381 0.1753 -0.0390 -0.0856 0.3837 0.5716 -1.9633 12 FE1 4f3- 0.0006 -0.0015 0.0004 -0.0001 0.0017 0.0002 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0011 0.0000 0.0010 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0048 0.0003 -0.0057 -0.0066 -0.0045 0.0171 -0.0059 0.0011 0.0009 -0.0068 16 FE2 2py 0.0354 0.0022 -0.0423 -0.0485 -0.0335 0.1261 -0.0434 0.0081 0.0068 -0.0507 17 FE2 2py 0.0282 -0.0011 -0.0121 -0.0297 -0.0283 0.0746 -0.0333 0.0164 0.0240 -0.0293 18 FE2 2py -0.7145 -0.0235 0.1420 0.8848 0.2862 -1.5665 0.5252 -0.3918 -0.5291 0.5229 19 FE2 2py -0.1381 -0.0309 -1.4496 0.1469 -0.3568 0.3907 0.4235 0.6110 -0.0440 0.2139 20 FE2 3d2- -0.0160 -0.0054 -0.0208 0.0046 -0.0343 0.0370 0.0342 -0.0742 0.0367 0.0038 21 FE2 3d2- -0.0316 -0.0094 -0.0215 0.0261 -0.0399 0.0054 0.0582 -0.0414 0.0492 0.0367 22 FE2 3d2- 0.6887 0.1875 0.6738 -0.4690 1.0446 -0.7215 -1.2689 1.8530 -0.7679 -0.9239 23 FE2 3d1- -0.0152 -0.0006 0.0132 0.0126 0.0057 -0.0287 0.0272 -0.0755 -0.0050 0.0136 24 FE2 3d1- -0.0055 -0.0057 -0.0301 -0.0010 -0.0456 0.0631 -0.0004 -0.0616 0.0250 -0.0139 25 FE2 3d1- 0.2979 0.1135 0.2572 -0.3782 0.7956 -0.3852 -0.5686 1.3734 -0.8624 -0.6904 26 FE2 4f3- 0.0004 0.0007 0.0010 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0003 0.0011 -0.0016 0.0010 -0.0006 -0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 -0.0008 0.0006 -0.0016 0.0012 -0.0007 0.0018 0.0023 0.0011 29 H23 1s 0.0091 0.0069 -0.0440 -0.0337 0.0343 0.0140 -0.0002 -0.1565 -0.2301 -0.0980 30 H23 1s -0.2067 0.0151 0.0606 -0.1001 0.1400 0.2328 -0.0613 -2.0824 -3.3950 -1.0149 31 O1 2py 0.0636 0.0610 -0.0711 0.0209 0.0434 0.0295 0.0049 -0.0961 0.0996 -0.0938 32 O1 2py 0.0967 0.1314 -0.1769 0.0879 0.1106 0.0682 0.0629 -0.2205 0.2757 -0.2360 33 O1 2py -1.0936 -0.9691 1.0504 -0.4144 -1.7231 0.3064 -0.1150 -0.8120 0.2018 -0.7483 34 O1 3d2- 0.0000 -0.0036 0.0010 -0.0027 -0.0094 0.0053 -0.0074 -0.0107 0.0054 -0.0086 35 O1 3d1- -0.0021 -0.0035 -0.0036 -0.0013 -0.0008 0.0061 0.0066 -0.0012 -0.0001 0.0070 36 O23 1s 0.0651 0.0165 -0.0481 -0.0144 -0.0010 0.0375 -0.0633 -0.0796 -0.0296 -0.0453 37 O23 1s -0.1544 -0.0359 0.2623 0.0780 0.1646 -0.4654 0.7145 0.6707 0.3901 0.3288 38 O23 2px -0.0812 0.0957 0.0407 0.0632 0.1126 0.0343 0.0263 -0.0010 -0.2556 0.0527 39 O23 2px -0.1474 0.2386 0.1428 0.1685 0.3734 0.1096 0.0458 -0.0478 -0.8009 0.1374 40 O23 2px 0.7161 -0.9583 -0.4202 -1.4663 -0.8522 -1.4931 -0.2258 0.1270 -2.0681 0.3283 41 O23 2py 0.0532 -0.0344 -0.0981 -0.0729 0.0318 -0.0704 0.0394 -0.1750 -0.2793 -0.0844 42 O23 2py 0.0938 -0.0812 -0.1707 -0.2200 0.1006 -0.2011 0.1729 -0.4793 -0.9114 -0.2247 43 O23 2py -1.6998 0.2681 1.6882 1.0737 0.1054 1.4642 -0.4075 -1.7342 -2.6032 -1.0398 44 O23 2pz -0.1093 -0.0193 -0.1341 0.0399 -0.0797 0.0828 0.0093 0.1560 -0.0611 -0.1397 45 O23 2pz -0.1498 -0.0289 -0.3197 0.1477 -0.2451 0.1716 0.0319 0.3595 -0.1522 -0.3348 46 O23 2pz 2.0722 0.1956 3.2720 -3.2300 2.6430 0.2000 -0.7661 0.5996 0.5056 -2.1897 47 O23 3d2- -0.0046 0.0025 0.0022 0.0019 0.0033 0.0077 -0.0023 -0.0119 -0.0195 -0.0060 48 O23 3d1- -0.0057 0.0031 -0.0051 0.0099 -0.0061 -0.0076 -0.0043 0.0031 -0.0015 0.0002 49 O23 3d0 0.0068 0.0019 0.0001 0.0001 -0.0006 0.0033 -0.0135 0.0145 0.0001 0.0169 50 O23 3d1+ 0.0005 -0.0063 -0.0002 0.0096 -0.0002 -0.0105 -0.0101 0.0032 -0.0010 -0.0075 51 O23 3d2+ 0.0008 0.0056 0.0006 0.0077 0.0012 0.0121 -0.0062 -0.0067 0.0196 -0.0068 52 N12 1s 0.0209 0.0071 -0.0031 0.0027 0.0091 -0.0262 -0.0840 -0.0420 0.0094 0.0144 53 N12 2px 0.0171 -0.2184 -0.0778 0.1507 0.1556 0.0075 0.0245 0.0041 -0.0093 -0.0939 54 N12 2px 0.0071 -0.6998 0.0139 0.5304 0.6978 0.0069 0.4494 0.3406 0.0947 -1.4229 55 N12 2py -0.2524 0.1084 -0.0761 -0.2263 0.0398 -0.0281 -0.0395 0.0167 0.0032 0.0039 56 N12 2py -0.7728 0.3292 -0.1203 -0.9785 0.1798 -0.0317 0.4508 0.4301 -0.0264 -0.1359 57 N12 2pz 0.0998 -0.0279 0.1496 0.1239 -0.1564 0.0906 0.0201 -0.0134 -0.1066 0.0588 58 N12 2pz 0.2684 -0.0905 0.2593 0.5707 -0.7969 0.5529 0.8641 0.1639 -0.6691 0.8256 59 N3 2py -0.0735 -0.1755 -0.0064 -0.0318 0.1364 0.0974 -0.0408 -0.0045 0.0219 0.0828 60 N3 2py -0.1919 -0.5266 -0.1803 -0.0974 0.4930 0.4792 -0.1583 -0.1169 -0.0415 1.1675 61 N45 1s 0.0163 0.0024 -0.0497 -0.0263 -0.0176 0.0736 -0.0012 0.0236 -0.0161 -0.0100 62 N45 2px 0.0098 0.0774 0.0242 0.0347 0.1043 0.0313 0.0820 -0.0927 0.0232 0.0248 63 N45 2px -0.2207 0.2633 -0.0017 0.4198 0.2066 -0.0208 0.8043 -1.0925 0.4221 0.5159 64 N45 2py 0.0424 -0.0268 -0.0715 0.0024 -0.0406 -0.0687 -0.0183 0.0137 -0.0050 0.0194 65 N45 2py -0.0143 -0.1280 -0.1806 0.2502 -0.1151 -0.7539 0.0325 -0.0107 0.0457 0.2366 66 N45 2pz 0.0931 0.0234 -0.1955 0.0079 -0.0070 -0.0026 0.0373 0.0193 0.0815 0.0184 67 N45 2pz 0.3326 0.0496 -1.2600 0.0306 -0.5395 0.7125 0.3401 -0.3383 0.4524 0.2698 68 N6 2py 0.0146 0.0568 -0.0337 0.0719 0.0296 0.0201 -0.0711 0.0782 -0.0018 -0.0161 69 N6 2py 0.1594 0.2692 -0.0069 0.2093 0.3381 -0.0179 -0.6479 0.9065 -0.2800 -0.3403 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2722 0.3541 0.7165 0.7886 0.8592 0.9969 1.1041 1.2000 1.2140 1.2287 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0012 -0.0183 0.0047 0.0167 0.0099 -0.0018 0.0023 0.0053 0.0043 -0.0012 2 FE1 2py -0.0086 -0.1338 0.0354 0.1251 0.0744 -0.0138 0.0173 0.0401 0.0327 -0.0089 3 FE1 2py 0.0065 -0.1409 -0.0162 -0.0725 -0.0258 0.0095 -0.0074 -0.0202 -0.0283 0.0078 4 FE1 2py -0.9459 2.2914 0.3402 0.2636 -0.1532 -0.1732 0.1564 -0.3773 0.2047 -0.0433 5 FE1 2py 0.2892 1.2004 -0.3699 -0.5371 -0.3146 0.2239 -0.0326 0.3633 -0.2573 0.0600 6 FE1 3d2- 0.0434 0.0124 -0.0505 -0.0086 -0.0770 0.4523 0.2158 -0.1063 0.0902 -0.0248 7 FE1 3d2- 0.0403 0.0190 0.1140 0.1700 0.2304 -0.9628 -0.4887 0.2012 -0.1814 0.0494 8 FE1 3d2- -1.0392 -0.8421 0.2300 -0.1910 -0.4081 1.2167 0.5842 0.0922 -0.2392 0.0899 9 FE1 3d1- 0.0320 0.0091 -0.0324 -0.1954 0.0435 -0.2801 -0.0545 -0.1976 0.1647 -0.0521 10 FE1 3d1- 0.0163 0.0484 0.1109 0.5819 0.0190 0.5506 0.0848 0.4017 -0.3747 0.1164 11 FE1 3d1- 0.2501 -2.2474 -0.4344 -0.7760 -0.2099 -0.7178 -0.2297 0.0376 0.2507 -0.1025 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0004 13 FE1 4f2- -0.0017 -0.0040 -0.0008 -0.0008 -0.0015 0.0015 -0.0009 0.0000 -0.0022 0.0006 14 FE1 4f1- 0.0000 -0.0029 0.0007 -0.0026 0.0012 -0.0004 0.0016 0.0014 -0.0013 0.0003 15 FE2 2py -0.0140 0.0130 -0.0190 0.0044 0.0064 -0.0062 0.0030 0.0062 0.0030 -0.0006 16 FE2 2py -0.1038 0.0970 -0.1439 0.0332 0.0490 -0.0472 0.0232 0.0474 0.0232 -0.0047 17 FE2 2py -0.0624 0.0677 0.0953 -0.0228 -0.0356 0.0253 -0.0409 -0.0494 -0.0097 0.0027 18 FE2 2py 0.6981 -2.0702 -0.4077 -0.1928 0.0798 0.1237 0.4874 -0.0789 0.1042 -0.0304 19 FE2 2py 1.0540 -0.7731 0.6566 0.1213 -0.3388 0.1446 -0.2658 0.0042 -0.3401 0.0577 20 FE2 3d2- 0.0417 0.0196 0.0260 0.1435 -0.4162 -0.2042 0.2481 0.0953 0.0251 -0.0121 21 FE2 3d2- 0.0126 -0.0158 -0.2044 -0.2765 1.0214 0.4622 -0.5957 -0.2456 -0.0426 0.0277 22 FE2 3d2- -1.1468 -0.0127 0.1266 0.0934 -1.5019 -0.3489 0.2057 0.5141 0.5394 -0.1654 23 FE2 3d1- -0.0330 -0.0194 -0.1957 0.1327 -0.2524 0.0658 -0.3900 -0.1304 0.1287 -0.0301 24 FE2 3d1- -0.0371 0.0559 0.6391 -0.3495 0.5090 -0.1201 0.9427 0.3183 -0.3368 0.0789 25 FE2 3d1- 1.3628 -1.8456 -0.9765 0.2322 -0.6771 -0.2229 -0.2362 0.1702 0.6177 -0.1824 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0004 0.0013 0.0041 27 FE2 4f2- 0.0034 -0.0017 -0.0017 -0.0006 0.0018 -0.0011 0.0028 0.0018 0.0027 -0.0009 28 FE2 4f1- -0.0021 0.0023 0.0020 -0.0015 -0.0002 -0.0016 -0.0029 -0.0014 0.0014 -0.0007 29 H23 1s -0.0204 -0.0017 -0.1383 0.2522 0.0936 0.0693 -0.5416 1.1321 -0.7130 0.1354 30 H23 1s -1.0567 -0.3755 0.1565 -0.3395 0.3118 -0.4740 1.4812 -2.4202 1.7026 -0.3574 31 O1 2py -0.0200 -0.0060 -0.0812 0.1731 -0.0812 0.1015 0.0388 0.0016 -0.0440 -0.0296 32 O1 2py 0.0093 -0.0138 0.0825 -0.1809 0.0513 -0.0887 -0.0778 -0.0346 0.0037 0.0651 33 O1 2py 0.1028 -0.0024 -0.2066 0.1658 0.9441 -0.4605 -0.1360 -0.2903 0.1316 -0.2100 34 O1 3d2- -0.0107 -0.0070 -0.0130 0.0319 -0.0463 0.0422 0.0038 0.0034 0.0089 -0.0053 35 O1 3d1- -0.0034 0.0087 -0.0212 -0.0058 -0.0286 -0.0475 -0.0156 0.0015 0.0000 -0.0174 36 O23 1s -0.1082 -0.0593 -0.0182 0.0253 0.0068 0.0354 -0.2277 0.0959 -0.1021 0.0248 37 O23 1s 1.7313 0.8074 -0.2678 0.3357 0.1928 -0.0322 -0.0922 0.2686 -0.2202 0.0305 38 O23 2px -0.0102 -0.0042 0.1149 -0.2066 0.0978 -0.1369 -0.0101 0.1119 -0.1357 -0.0647 39 O23 2px -0.0295 0.0614 -0.0202 0.0643 -0.0688 0.0279 0.3810 -0.0828 0.2681 0.0675 40 O23 2px -1.7201 -0.7179 0.2143 -0.1490 -0.7861 0.2279 0.8290 -0.5608 0.4923 -0.4126 41 O23 2py -0.0665 -0.0419 0.0387 -0.0191 -0.0015 -0.0348 0.0679 0.1909 -0.2107 0.0774 42 O23 2py -0.0313 0.0551 0.1234 -0.2368 -0.0152 -0.1245 0.4967 -0.2075 0.3125 -0.1446 43 O23 2py -2.7672 -1.0241 -0.0231 0.0527 0.5543 -0.5391 1.1654 -1.5374 1.3870 -0.1305 44 O23 2pz -0.1097 0.2472 -0.0872 -0.0619 0.0358 0.1589 -0.1367 -0.1555 0.0475 -0.0191 45 O23 2pz -0.3203 0.8171 -0.0731 -0.0287 -0.0545 0.0194 -0.2819 -0.2206 0.2731 -0.0573 46 O23 2pz -0.4283 1.0499 -0.7799 -0.2893 -0.7354 -0.9695 -0.1504 0.3459 0.3205 -0.1411 47 O23 3d2- 0.0054 0.0043 -0.0345 0.0663 -0.0176 0.0455 -0.0917 0.1554 -0.0757 0.0191 48 O23 3d1- 0.0032 -0.0067 0.0249 0.0163 -0.0148 -0.0549 0.0702 0.0835 -0.0499 0.0295 49 O23 3d0 -0.0131 -0.0069 0.0074 -0.0209 0.0472 -0.0376 -0.0111 -0.0859 0.0606 -0.0113 50 O23 3d1+ 0.0054 -0.0139 0.0386 0.0161 0.0239 0.0223 0.0584 0.0443 -0.0421 -0.0179 51 O23 3d2+ -0.0153 -0.0090 0.0053 -0.0019 -0.0420 0.0214 0.0570 -0.0850 0.0555 -0.0046 52 N12 1s 0.0384 0.0858 0.0395 0.1378 0.0646 -0.0187 -0.0030 -0.0262 0.0224 -0.0056 53 N12 2px 0.0494 0.0308 -0.1364 -0.4518 -0.2028 -0.0748 -0.0930 0.2624 0.0983 0.2395 54 N12 2px 0.1485 -0.0014 0.1164 0.4839 0.2291 -0.3861 -0.1048 -0.2385 0.0915 -0.1694 55 N12 2py 0.0176 0.0670 -0.1640 -0.5438 -0.2986 0.0494 -0.0314 0.2231 -0.2484 -0.0806 56 N12 2py -0.4707 -0.1344 0.4209 1.1589 0.3776 -0.2337 -0.0330 -0.1513 0.1853 0.0354 57 N12 2pz 0.0882 0.1020 -0.2012 -0.5030 -0.2026 0.1944 0.0201 0.0692 -0.2492 0.0626 58 N12 2pz -0.3601 0.5772 0.4073 0.9770 0.4002 0.0287 0.0506 -0.1722 0.1375 -0.0162 59 N3 2py -0.0331 0.0144 0.0364 0.1169 0.0281 0.0819 0.0576 -0.0925 -0.1053 0.1568 60 N3 2py -0.3656 -0.0438 0.1125 0.1645 -0.0070 0.2218 0.0792 0.1153 -0.0426 -0.0463 61 N45 1s 0.0850 -0.0493 -0.1430 0.0268 0.0463 -0.0213 0.0286 0.0056 0.0177 -0.0026 62 N45 2px 0.0586 0.0235 0.4803 -0.1118 -0.0615 0.1843 -0.2539 0.3576 0.3404 -1.0794 63 N45 2px -0.0157 0.1727 -0.5052 0.0064 0.5478 0.0471 0.1107 -0.4576 -0.3141 0.8549 64 N45 2py 0.0617 -0.0429 0.5648 -0.1093 -0.2017 0.2256 -0.3284 0.0481 0.0549 0.4759 65 N45 2py -0.4930 -0.1299 -1.2413 0.1503 0.4020 -0.0167 0.0743 -0.1327 0.1806 -0.3964 66 N45 2pz -0.1479 0.0259 -0.5406 0.0298 0.2231 -0.0310 0.3349 0.5659 0.4197 -0.2005 67 N45 2pz -0.0952 0.5857 1.1183 -0.1479 -0.1103 0.1254 -0.1479 -0.3901 -0.6335 0.2339 68 N6 2py -0.0146 -0.0319 -0.1322 0.0408 -0.0476 -0.0504 0.0480 -0.3325 -0.6679 -0.4243 69 N6 2py -0.2227 -0.1909 -0.1792 0.0680 -0.2718 -0.0478 -0.0551 0.3675 0.6670 0.2827 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2594 1.2661 1.2874 1.2980 1.3126 1.3209 1.3364 1.4231 1.4622 2.2089 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 -0.0003 -0.0070 -0.0022 -0.0005 0.0060 0.0050 0.0384 0.0072 -0.0433 2 FE1 2py 0.0063 -0.0027 -0.0535 -0.0172 -0.0039 0.0462 0.0385 0.2950 0.0549 -0.3433 3 FE1 2py 0.0012 0.0038 0.0536 0.0305 0.0055 -0.0630 -0.0150 -0.2591 0.0006 0.4249 4 FE1 2py -0.0693 -0.0184 -0.1131 -0.0934 0.0017 0.3045 -0.1285 0.6364 -1.1052 -0.9903 5 FE1 2py 0.0447 0.0368 0.0426 -0.3227 -0.1215 -0.2381 -0.1886 0.0771 0.1553 -0.2870 6 FE1 3d2- -0.0784 -0.0048 -0.2580 -0.0741 -0.0265 -0.0548 0.0695 0.0116 -0.0351 -0.0240 7 FE1 3d2- 0.1523 0.0110 0.6341 0.2250 0.0778 0.0986 -0.1564 -0.2599 0.1715 0.1126 8 FE1 3d2- 0.2420 -0.0724 -0.9972 0.3495 0.2085 0.3944 0.3826 0.3231 0.3772 0.1753 9 FE1 3d1- -0.2156 -0.0133 -0.2222 -0.2365 -0.0910 0.0991 0.0910 0.0422 0.0356 -0.0534 10 FE1 3d1- 0.4576 0.0345 0.5229 0.5919 0.2170 -0.3473 -0.1889 -0.4410 0.0253 0.2459 11 FE1 3d1- -0.3498 0.0276 0.3983 -0.5957 -0.3316 -0.1502 0.1602 -0.0465 0.6787 0.2877 12 FE1 4f3- -0.0002 0.0091 0.0003 -0.0008 0.0015 0.0006 0.0007 -0.0002 0.0004 -0.0004 13 FE1 4f2- 0.0006 -0.0004 0.0039 0.0002 -0.0001 0.0047 -0.0013 -0.0123 0.0082 0.0102 14 FE1 4f1- 0.0008 0.0002 0.0005 0.0008 0.0004 -0.0041 -0.0028 -0.0123 -0.0040 0.0106 15 FE2 2py -0.0003 0.0001 -0.0082 0.0009 0.0007 0.0061 0.0089 0.0444 0.0092 0.1212 16 FE2 2py -0.0021 0.0006 -0.0638 0.0071 0.0058 0.0473 0.0689 0.3465 0.0724 0.9773 17 FE2 2py 0.0105 0.0013 0.0535 -0.0164 -0.0101 -0.0652 -0.0695 -0.3321 -0.1290 -1.2315 18 FE2 2py 0.0077 -0.0205 0.0983 0.1162 0.0507 0.2153 0.1014 0.3344 1.2972 1.2902 19 FE2 2py -0.3277 0.0066 -0.2465 0.0671 0.0229 -0.1357 0.1250 0.1808 -0.0856 0.3945 20 FE2 3d2- -0.0290 0.0029 -0.0239 -0.0420 -0.0282 -0.0469 0.0522 0.0096 0.0402 0.0557 21 FE2 3d2- 0.1071 -0.0064 0.0884 0.1025 0.0745 0.0998 -0.1989 -0.1873 -0.2567 -0.1396 22 FE2 3d2- -0.1208 -0.0244 0.1149 -0.6094 -0.3204 0.3446 0.3275 0.4293 -0.1897 -0.4999 23 FE2 3d1- -0.0168 0.0043 0.0448 -0.0029 -0.0051 -0.0659 -0.0256 -0.0453 -0.0134 -0.0129 24 FE2 3d1- 0.0134 -0.0158 -0.1433 0.0453 0.0331 0.2640 0.1265 0.3659 0.2597 0.0416 25 FE2 3d1- -0.1599 -0.0035 0.4486 -0.2559 -0.1570 0.1043 0.0705 -0.0883 0.6730 0.3781 26 FE2 4f3- -0.0007 0.0089 0.0001 0.0003 -0.0006 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0009 0.0004 -0.0020 0.0007 -0.0002 -0.0060 0.0031 0.0102 0.0150 0.0122 28 FE2 4f1- -0.0034 0.0001 -0.0002 -0.0011 -0.0007 -0.0044 -0.0010 -0.0145 -0.0037 -0.0025 29 H23 1s -0.2298 0.0030 -0.7556 -0.5500 -0.2311 0.0554 0.4206 0.4078 0.1078 -0.1725 30 H23 1s 0.2781 -0.0441 1.4052 1.1553 0.5747 0.5654 -0.9167 1.2673 0.1753 -0.3939 31 O1 2py 0.0142 -0.6301 0.0520 -0.0806 0.1104 0.7209 -0.0276 -0.1547 0.0033 -0.0029 32 O1 2py -0.0105 0.8586 -0.0298 0.0903 -0.1570 -1.1584 0.0431 0.1505 -0.0273 0.0080 33 O1 2py -0.0330 -0.5717 0.3629 0.2656 0.0270 0.2234 -0.4067 -0.5495 -0.1009 0.0087 34 O1 3d2- 0.0133 0.0151 0.0045 0.0244 -0.0046 -0.0736 -0.0034 -0.0044 -0.0094 -0.1531 35 O1 3d1- -0.0029 0.0025 0.0118 -0.0143 0.0061 0.0060 -0.0001 0.0007 -0.0227 -0.3781 36 O23 1s 0.0396 0.0218 0.0730 0.0313 -0.0006 -0.1996 -0.0301 -0.1214 0.0015 0.3098 37 O23 1s -0.2317 0.0141 -0.2593 -0.2164 -0.0737 -0.0954 -0.0180 -0.3430 -0.0366 0.7146 38 O23 2px -0.1109 -0.9435 -0.1205 -0.2025 0.0296 -0.8556 0.0773 -0.4731 -0.1132 0.1244 39 O23 2px -0.0296 1.2223 -0.1695 0.0859 -0.0506 1.5470 0.0181 1.2049 0.2823 -0.3236 40 O23 2px 0.2001 -0.9948 0.0654 0.2519 -0.1536 0.0475 0.0730 0.6484 0.1153 -0.1864 41 O23 2py -0.1902 0.5430 -0.2506 -0.2428 -0.1877 0.2484 0.0187 -1.1710 -0.1907 0.2083 42 O23 2py -0.0310 -0.7501 -0.1656 0.0068 0.1342 -0.0098 0.1836 2.4484 0.4412 -0.5384 43 O23 2py 0.1829 0.4824 0.8228 0.6993 0.4981 0.6991 -0.5394 -0.0478 -0.0411 -0.3340 44 O23 2pz -0.1746 -0.0037 -0.0515 0.1437 0.0393 -0.0440 0.2372 -0.2743 1.3693 0.0278 45 O23 2pz 0.0861 -0.0042 -0.2504 -0.5491 -0.1689 0.1025 -0.4102 0.5161 -2.6766 -0.5173 46 O23 2pz -0.6224 0.0358 0.9573 -0.1578 -0.2450 -0.0906 0.4905 -0.2557 0.7647 -1.1706 47 O23 3d2- -0.0018 -0.0082 -0.0726 -0.0356 -0.0046 -0.0091 0.0458 0.1084 0.0163 -0.0060 48 O23 3d1- 0.0438 0.0001 0.0776 0.0544 0.0068 -0.0031 -0.0106 -0.0323 0.1703 -0.5205 49 O23 3d0 0.0298 -0.0030 0.0964 0.0673 0.0323 0.0300 -0.0605 -0.0926 -0.0207 0.2532 50 O23 3d1+ 0.0341 0.0042 0.0342 0.0321 0.0331 -0.0104 0.0012 -0.0197 0.1222 0.0696 51 O23 3d2+ 0.0150 -0.0123 0.0511 0.0346 0.0268 -0.0833 -0.0250 -0.0669 -0.0209 -0.1411 52 N12 1s -0.0110 0.0006 -0.0056 0.0157 0.0042 -0.0183 0.0091 -0.0199 -0.0134 0.0022 53 N12 2px 0.1475 -0.2003 -0.4144 0.9309 -0.5631 0.1372 -0.1197 -0.0433 -0.0562 -0.0197 54 N12 2px -0.1292 0.2259 0.6562 -0.7152 0.4005 -0.3066 -0.0030 -0.0364 -0.1901 0.0055 55 N12 2py 0.1581 0.1056 -0.0517 -0.2869 0.6321 0.0124 -0.7600 0.0590 0.1620 0.0109 56 N12 2py -0.0253 -0.1022 0.2607 0.5251 -0.4026 -0.1045 0.7032 -0.2381 -0.2365 -0.0001 57 N12 2pz 0.0697 0.0206 0.7991 -0.2326 -0.3153 0.0618 0.7077 0.0415 -0.0734 -0.0001 58 N12 2pz 0.1116 -0.0369 -0.6259 0.5126 0.4155 0.1552 -0.6439 -0.0504 -0.2731 -0.0730 59 N3 2py -0.0871 -0.0710 0.1935 -0.2972 -0.6655 -0.0458 -0.5526 0.0834 0.1496 0.0218 60 N3 2py 0.1190 0.0614 -0.3317 0.3817 0.5761 0.1652 0.5641 -0.1028 0.0294 -0.0044 61 N45 1s 0.0138 0.0014 0.0111 0.0012 0.0003 -0.0167 -0.0092 -0.0203 0.0043 -0.0014 62 N45 2px 0.0763 0.0275 0.0880 -0.0228 -0.2745 0.0924 -0.0676 -0.0184 0.0293 0.0441 63 N45 2px 0.0435 0.0501 -0.0756 0.2315 0.3572 -0.2701 -0.0293 -0.1374 0.1254 0.1378 64 N45 2py -0.8598 -0.0218 0.2083 0.1762 0.2365 0.0706 -0.0670 0.0969 -0.0924 0.0588 65 N45 2py 0.9027 -0.0142 -0.1110 -0.1776 -0.2252 -0.1470 -0.0328 -0.2740 0.0705 -0.0738 66 N45 2pz -0.7541 0.0082 0.3437 0.1635 0.0672 -0.0501 -0.1599 -0.0236 -0.0383 -0.0596 67 N45 2pz 0.5600 0.0047 -0.5542 -0.0745 -0.0203 -0.1174 0.1713 0.1227 -0.2827 -0.0553 68 N6 2py -0.3476 0.0215 -0.0327 0.2883 -0.0277 -0.0058 -0.0311 0.0675 -0.0656 -0.0060 69 N6 2py 0.2979 0.0079 0.0607 -0.4560 -0.0616 0.1310 0.0656 -0.0244 -0.0803 -0.1624 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2391 2.2467 2.2782 2.3186 2.4435 2.5653 2.6811 2.7257 3.0775 4.9568 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0007 -0.0070 0.0012 0.0821 0.0382 -0.0936 0.0336 -0.0736 -0.0242 0.0011 2 FE1 2py 0.0052 -0.0550 0.0095 0.6547 0.3057 -0.7545 0.2733 -0.5987 -0.2008 0.0103 3 FE1 2py -0.0032 0.0613 -0.0103 -0.8005 -0.4043 0.9899 -0.3142 0.7029 0.1716 -0.0150 4 FE1 2py -0.1083 0.1272 -0.0329 0.6124 0.9251 -1.1462 0.1345 0.2235 0.7731 -0.0043 5 FE1 2py -0.0280 0.0315 -0.0060 0.1915 0.1991 -0.2894 0.1015 0.0412 0.1025 0.0071 6 FE1 3d2- -0.0099 0.0106 0.0040 0.0981 -0.0044 0.0180 -0.0368 0.0776 0.0334 -0.0003 7 FE1 3d2- 0.0446 -0.0600 -0.0069 -0.2536 -0.0401 -0.0349 0.1081 -0.3573 -0.2312 0.0046 8 FE1 3d2- 0.0751 -0.1150 -0.0087 -0.3780 -0.0221 0.2873 -0.0289 0.1620 -0.2549 0.0015 9 FE1 3d1- 0.0192 -0.0358 -0.0032 -0.0131 0.0426 -0.0573 -0.0594 0.0774 0.1174 0.0014 10 FE1 3d1- -0.0210 0.0462 0.0135 0.0185 -0.1880 0.1353 0.1565 -0.4343 -0.5558 0.0067 11 FE1 3d1- 0.1162 -0.2001 0.0225 -0.0417 -0.4134 0.5713 -0.1977 -0.0461 -0.2472 -0.0073 12 FE1 4f3- -0.0049 -0.0028 0.0055 -0.0003 0.0002 0.0001 -0.0002 -0.0001 -0.0004 -0.0045 13 FE1 4f2- 0.0056 -0.0092 0.0000 -0.0146 -0.0065 0.0058 0.0083 -0.0315 -0.0563 0.0095 14 FE1 4f1- 0.0026 -0.0044 0.0007 0.0022 -0.0085 0.0024 0.0015 -0.0163 -0.0375 0.0112 15 FE2 2py 0.0088 -0.0110 0.0068 0.0252 -0.0766 -0.0445 -0.0278 -0.0058 -0.0110 0.0001 16 FE2 2py 0.0704 -0.0886 0.0552 0.2039 -0.6238 -0.3653 -0.2299 -0.0467 -0.0935 0.0012 17 FE2 2py -0.0858 0.1052 -0.0702 -0.2481 0.8265 0.4411 0.2208 0.0860 0.0545 -0.0016 18 FE2 2py 0.0269 0.0278 0.0631 -0.1724 -1.1269 0.2876 0.5898 0.0073 0.6018 -0.0112 19 FE2 2py 0.0020 0.0197 0.0165 -0.0614 -0.2752 0.0222 0.1397 0.0732 0.1051 0.0018 20 FE2 3d2- -0.0061 0.0104 0.0017 0.0233 0.0509 0.0526 0.0685 -0.0099 0.0202 0.0008 21 FE2 3d2- 0.0299 -0.0543 -0.0035 -0.0337 -0.1307 -0.2227 -0.3158 -0.0012 -0.1554 -0.0017 22 FE2 3d2- 0.0515 -0.1149 -0.0208 -0.0822 0.0991 0.1312 -0.0382 0.1143 -0.2276 -0.0116 23 FE2 3d1- -0.0171 0.0270 -0.0004 0.0362 0.0373 -0.0589 -0.1043 0.0404 -0.0900 0.0015 24 FE2 3d1- 0.0258 -0.0325 -0.0012 -0.1546 -0.0827 0.3051 0.4791 -0.0462 0.4303 -0.0093 25 FE2 3d1- -0.0490 0.1188 0.0227 -0.1018 -0.6619 0.0081 0.1943 0.0794 0.2007 -0.0103 26 FE2 4f3- -0.0049 -0.0027 -0.0043 0.0003 -0.0003 -0.0005 0.0001 0.0000 0.0002 0.5576 27 FE2 4f2- -0.0052 0.0099 0.0002 -0.0008 0.0022 0.0186 0.0386 -0.0009 0.0527 -0.4345 28 FE2 4f1- 0.0025 -0.0053 0.0002 0.0082 0.0051 -0.0152 -0.0219 -0.0053 -0.0390 -0.7071 29 H23 1s 0.0003 0.0052 -0.0145 -0.2055 0.0543 0.0395 0.6883 1.0073 -0.6901 -0.0090 30 H23 1s 0.1953 -0.3629 -0.0336 -0.4628 0.2051 0.7248 -0.5562 -0.2148 -0.1847 -0.0492 31 O1 2py 0.0067 0.0128 -0.0019 -0.0412 -0.0321 -0.0629 0.0371 0.0043 0.0821 -0.0028 32 O1 2py 0.0173 -0.0432 0.0066 0.1074 0.0864 0.2031 -0.1376 -0.0346 -0.2854 0.0073 33 O1 2py -0.1499 0.0293 0.0069 0.0047 0.0405 0.1207 -0.1790 -0.1656 -0.0336 0.0041 34 O1 3d2- 0.7663 -0.1712 -0.0487 -0.3610 -0.1830 -0.3494 0.1661 0.0131 0.2700 -0.0025 35 O1 3d1- 0.0212 0.0149 0.5931 0.2572 -0.6375 0.2177 0.0721 -0.0321 -0.0080 -0.0024 36 O23 1s -0.6281 1.1521 0.0196 0.4608 -0.1392 -0.6615 0.9791 0.4476 2.4789 -0.0023 37 O23 1s -0.9337 1.7194 0.0552 1.0338 -0.3920 -1.6951 1.7575 0.5900 4.4051 0.0066 38 O23 2px 0.0395 -0.0401 0.0117 0.1692 -0.0316 -0.1033 -0.1074 -0.1735 -0.1449 0.0267 39 O23 2px -0.0346 0.0770 -0.0263 -0.4107 0.0793 0.1628 0.4960 0.6969 0.5392 -0.0647 40 O23 2px -0.0551 -0.3239 -0.0023 -0.2559 0.0691 0.3401 -0.2043 -0.0007 -0.2633 -0.0010 41 O23 2py 0.0302 -0.0745 0.0190 0.2092 -0.1166 -0.3065 -0.1126 -0.2928 -0.0888 0.0080 42 O23 2py -0.0285 0.0512 -0.0466 -0.4988 0.3017 0.6894 0.5881 1.1405 0.3675 -0.0342 43 O23 2py 0.2199 -0.1710 -0.0393 -0.4043 0.2279 0.8312 -0.7253 -0.3367 -0.5351 -0.0376 44 O23 2pz 0.0080 -0.0113 0.0021 -0.0328 -0.0490 0.1231 0.2095 -0.1676 -0.0356 0.0139 45 O23 2pz -0.0393 0.0326 -0.0219 0.2630 0.4569 -0.5980 -0.7300 0.5779 0.1601 -0.0262 46 O23 2pz -0.0331 -0.0117 -0.0302 0.4474 0.5476 -0.3696 -0.0273 -0.1056 -0.0334 -0.0003 47 O23 3d2- -0.1800 -0.8810 0.0439 0.0762 0.1168 0.2952 -0.4340 -0.5499 0.9239 -0.0047 48 O23 3d1- -0.0391 -0.0415 -0.5690 0.4324 -0.2849 -0.3535 -0.8415 0.6785 0.1062 -0.0060 49 O23 3d0 0.3141 -0.6085 0.0433 0.7017 0.2886 0.2621 0.5945 0.7645 -0.0612 0.0033 50 O23 3d1+ 0.0502 0.0363 0.9789 -0.1367 0.6199 -0.4632 -0.5716 0.4279 0.0703 0.0058 51 O23 3d2+ -0.7645 -0.6504 0.0400 -0.5212 -0.2931 -0.5852 0.4472 0.3316 -0.2183 -0.0072 52 N12 1s 0.0006 -0.0011 0.0000 -0.0009 0.0004 -0.0013 0.0017 -0.0051 -0.0115 -0.0090 53 N12 2px -0.0112 -0.0063 0.0319 0.0110 0.0305 -0.0411 0.0186 -0.0363 -0.0293 -0.0004 54 N12 2px 0.0170 0.0387 -0.0521 0.1650 -0.0548 -0.0504 0.0127 -0.0525 0.0870 -0.0024 55 N12 2py 0.0159 -0.0155 -0.0177 0.0330 0.0242 -0.0567 0.0395 -0.0694 -0.0430 -0.0009 56 N12 2py -0.0337 0.0214 0.0316 -0.0906 -0.0411 0.0761 0.0087 -0.0699 -0.1141 0.0023 57 N12 2pz 0.0147 -0.0288 0.0011 0.0399 0.0341 -0.0457 0.0284 -0.0530 -0.0397 -0.0020 58 N12 2pz -0.0637 0.1186 -0.0115 -0.0743 0.1245 -0.2193 0.0748 0.0102 0.1375 0.0050 59 N3 2py -0.0011 -0.0119 0.0207 0.0037 -0.0141 0.0073 0.0039 -0.0032 0.0040 -0.0003 60 N3 2py 0.0251 0.0068 -0.0441 -0.1811 0.0273 0.0818 -0.0076 0.0101 -0.1333 0.0024 61 N45 1s 0.0011 -0.0021 0.0002 0.0019 -0.0017 -0.0027 -0.0041 0.0003 -0.0103 -0.0056 62 N45 2px -0.0084 -0.0142 -0.0236 0.0029 -0.0545 -0.0175 -0.0250 0.0039 -0.0230 0.0050 63 N45 2px 0.0239 0.0462 0.0548 0.0788 0.0537 -0.0733 0.0045 -0.0442 0.0735 -0.0100 64 N45 2py 0.0205 -0.0172 0.0203 0.0333 -0.0600 -0.0534 -0.0440 0.0056 -0.0274 -0.0014 65 N45 2py -0.0371 0.0140 -0.0340 -0.0485 0.0278 -0.0136 -0.1142 0.0153 -0.1023 0.0057 66 N45 2pz -0.0183 0.0317 -0.0048 -0.0324 0.0494 0.0331 0.0380 -0.0061 0.0321 0.0030 67 N45 2pz 0.0421 -0.0859 -0.0040 0.0672 0.2576 0.0231 -0.0755 -0.0116 -0.1178 -0.0013 68 N6 2py -0.0054 -0.0094 -0.0151 0.0147 0.0152 -0.0109 -0.0001 -0.0005 0.0062 0.0001 69 N6 2py 0.0246 0.0030 0.0191 -0.0926 -0.0278 0.0555 -0.0618 0.0455 -0.1153 -0.0057 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9627 5.0171 5.2166 5.2289 5.2899 5.5779 5.6624 40.1125 40.4637 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 0.0000 0.0016 0.0010 0.0031 0.0492 1.2426 2 FE1 2py 0.0073 0.0292 -0.0001 0.0002 0.0151 0.0091 0.0302 0.0293 0.7953 3 FE1 2py -0.0108 -0.0439 0.0001 -0.0071 -0.0079 -0.0214 -0.0435 -0.0091 -0.4206 4 FE1 2py -0.0003 0.0475 0.0007 -0.0070 -0.2832 0.3106 0.0452 -0.1230 0.2378 5 FE1 2py 0.0099 -0.0076 -0.0038 0.0008 -0.0100 0.1624 -0.1561 -0.0354 0.0616 6 FE1 3d2- -0.0003 -0.0015 0.0000 0.0017 -0.0141 0.0054 0.0064 -0.0004 -0.0011 7 FE1 3d2- 0.0034 0.0203 -0.0008 -0.0028 0.0821 -0.0264 -0.0596 0.0070 0.0098 8 FE1 3d2- -0.0035 -0.0323 0.0046 -0.0136 0.0278 0.0750 0.3466 0.0223 -0.0600 9 FE1 3d1- 0.0011 -0.0030 0.0000 -0.0028 -0.0241 0.0044 0.0097 -0.0033 -0.0013 10 FE1 3d1- 0.0038 0.0368 -0.0003 0.0127 0.1341 -0.0219 -0.0876 0.0248 0.0139 11 FE1 3d1- -0.0026 -0.0306 -0.0020 0.0077 0.1027 -0.3103 0.4290 0.0549 -0.0904 12 FE1 4f3- 0.0070 0.0004 1.0000 0.0051 0.0025 0.0007 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0063 0.0713 -0.0006 0.4971 -0.8630 0.0215 -0.0280 -0.0014 -0.0003 14 FE1 4f1- 0.0074 0.0759 0.0056 -0.8670 -0.4911 0.0276 -0.0020 -0.0017 -0.0003 15 FE2 2py 0.0002 0.0004 0.0000 0.0011 0.0027 0.0021 0.0022 1.2425 -0.0502 16 FE2 2py 0.0015 0.0047 0.0002 0.0109 0.0259 0.0210 0.0212 0.7955 -0.0343 17 FE2 2py -0.0015 0.0082 -0.0005 -0.0154 -0.0373 -0.0265 -0.0379 -0.4202 0.0244 18 FE2 2py -0.0072 -0.2751 0.0026 -0.0207 -0.0005 -0.1105 0.2759 0.2340 -0.1362 19 FE2 2py -0.0028 -0.0104 0.0038 0.0106 -0.0126 -0.2119 0.0698 0.0600 -0.0401 20 FE2 3d2- 0.0007 -0.0119 -0.0001 -0.0012 -0.0037 0.0035 0.0073 -0.0009 -0.0003 21 FE2 3d2- -0.0019 0.0692 0.0002 0.0096 0.0310 -0.0422 -0.0488 0.0082 0.0058 22 FE2 3d2- -0.0029 0.0293 -0.0039 0.0010 -0.0178 0.2610 0.2316 -0.0566 0.0223 23 FE2 3d1- 0.0010 0.0218 -0.0001 -0.0001 0.0071 -0.0068 -0.0074 0.0011 0.0032 24 FE2 3d1- -0.0063 -0.1172 0.0008 -0.0139 -0.0552 0.0698 0.0545 -0.0127 -0.0233 25 FE2 3d1- -0.0041 -0.1099 -0.0018 -0.0048 0.0088 -0.5307 0.0791 0.0902 -0.0626 26 FE2 4f3- -0.8301 -0.0028 0.0084 0.0001 -0.0001 0.0027 0.0008 0.0000 0.0000 27 FE2 4f2- -0.2946 0.8457 -0.0005 0.0231 0.0751 0.0242 0.0007 0.0002 0.0013 28 FE2 4f1- -0.4733 -0.5196 0.0006 -0.0211 -0.0657 -0.0089 0.0111 -0.0003 -0.0018 29 H23 1s -0.0056 -0.0135 0.0004 -0.0095 -0.0112 0.0442 0.0711 -0.0256 -0.0247 30 H23 1s -0.0354 -0.0695 -0.0007 -0.0673 -0.0934 0.0206 0.0279 -0.0571 -0.0530 31 O1 2py -0.0134 0.0003 0.0104 -0.0095 0.0010 0.0070 0.0136 0.0003 0.0000 32 O1 2py 0.0271 0.0196 -0.0209 0.0225 0.0226 -0.0193 -0.0372 -0.0050 -0.0040 33 O1 2py -0.0135 0.0374 0.0137 -0.0024 0.0428 -0.0926 -0.1585 -0.0230 -0.0186 34 O1 3d2- -0.0059 -0.0125 0.0046 -0.0066 -0.0145 0.0018 0.0027 0.0027 0.0024 35 O1 3d1- -0.0055 -0.0044 -0.0040 0.0046 0.0027 0.0044 -0.0039 0.0041 -0.0041 36 O23 1s 0.0005 -0.2691 0.0021 -0.0148 -0.3246 -0.0663 -0.1192 -0.0010 -0.0035 37 O23 1s 0.0090 -0.4778 0.0041 -0.0143 -0.5953 -0.2141 -0.3803 0.0712 0.0676 38 O23 2px -0.0025 0.0389 0.0173 0.0224 0.0451 -0.0173 -0.0288 0.0148 0.0148 39 O23 2px -0.0033 -0.1610 -0.0334 -0.0640 -0.1968 0.0750 0.1215 -0.0444 -0.0446 40 O23 2px -0.0282 -0.0191 0.0239 -0.0194 -0.0174 0.1837 0.3154 -0.0198 -0.0212 41 O23 2py 0.0169 0.0685 -0.0106 0.0194 0.0800 -0.0162 -0.0227 0.0263 0.0256 42 O23 2py -0.0449 -0.2410 0.0217 -0.0653 -0.2954 0.0915 0.1363 -0.0868 -0.0854 43 O23 2py -0.0133 0.0467 -0.0149 -0.0376 0.0546 0.1351 0.2280 -0.0806 -0.0738 44 O23 2pz 0.0098 -0.0516 -0.0004 -0.0213 0.0404 -0.0195 0.0104 -0.0009 0.0023 45 O23 2pz -0.0194 0.2026 0.0013 0.0487 -0.1756 0.1112 -0.0560 -0.0492 0.0443 46 O23 2pz 0.0149 0.0116 -0.0126 -0.0124 0.0012 0.1167 -0.0504 -0.1547 0.1620 47 O23 3d2- 0.0015 -0.0431 -0.0042 -0.0067 -0.0564 0.0096 0.0144 -0.0050 -0.0063 48 O23 3d1- 0.0003 0.0660 0.0037 0.0086 -0.0617 0.0038 -0.0006 0.0042 -0.0081 49 O23 3d0 0.0024 -0.0265 0.0002 0.0056 -0.0266 0.0152 0.0244 -0.0041 -0.0047 50 O23 3d1+ -0.0033 0.0432 -0.0066 -0.0005 -0.0386 -0.0028 0.0043 -0.0023 0.0001 51 O23 3d2+ 0.0030 0.0102 -0.0076 -0.0039 0.0158 -0.0035 -0.0051 0.0060 0.0064 52 N12 1s -0.0063 -0.0158 -0.0066 -0.0129 0.0445 0.3504 -1.4607 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0021 0.0077 0.0222 -0.0717 -0.0008 0.0057 54 N12 2px 0.0004 0.0118 -0.0175 0.0008 -0.0221 -0.0563 -0.0034 0.0035 0.0173 55 N12 2py -0.0007 -0.0008 -0.0031 0.0003 0.0169 0.0282 -0.1107 0.0013 0.0092 56 N12 2py 0.0009 0.0221 0.0096 -0.0010 0.0004 0.0166 -0.0396 -0.0080 -0.0046 57 N12 2pz -0.0010 0.0015 -0.0007 -0.0041 0.0116 0.0329 -0.0877 0.0009 0.0077 58 N12 2pz 0.0005 0.0145 0.0039 0.0059 -0.0578 0.0415 -0.0632 -0.0191 0.0281 59 N3 2py 0.0000 -0.0018 0.0028 -0.0018 0.0021 -0.0052 0.0068 0.0013 -0.0003 60 N3 2py 0.0010 0.0013 -0.0090 -0.0008 0.0184 0.0573 -0.0170 -0.0071 -0.0172 61 N45 1s -0.0090 0.0363 -0.0003 -0.0207 -0.0301 -1.4579 -0.3596 -0.0060 -0.0038 62 N45 2px -0.0029 0.0062 -0.0001 -0.0006 0.0017 -0.0745 -0.0130 0.0055 -0.0012 63 N45 2px 0.0131 -0.0201 -0.0001 -0.0021 0.0060 0.0266 -0.0552 0.0169 0.0033 64 N45 2py 0.0026 0.0162 0.0000 -0.0011 0.0003 -0.1097 -0.0252 0.0093 0.0005 65 N45 2py -0.0081 -0.0096 0.0006 0.0015 0.0195 -0.0536 -0.0069 -0.0065 -0.0068 66 N45 2pz 0.0025 -0.0100 -0.0003 0.0021 -0.0015 0.0937 0.0117 -0.0076 -0.0003 67 N45 2pz -0.0053 0.0589 0.0021 0.0015 -0.0060 0.0767 -0.0099 -0.0279 0.0211 68 N6 2py -0.0036 0.0025 0.0000 0.0000 -0.0013 0.0087 -0.0015 -0.0001 0.0013 69 N6 2py 0.0092 0.0137 -0.0017 0.0028 0.0046 -0.0469 0.0447 -0.0179 -0.0063 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1125 2.3316 0.4608 0.9264 1.8380 3.6702 0.0627 0.0314 0.0629 0.0314 2px 2.0927 2.1992 0.0000 0.0000 1.5425 3.6392 0.6078 0.3511 0.5719 1.1764 2pz 2.2661 2.4465 0.0000 0.0000 1.6522 3.2886 1.2657 1.5775 1.1653 0.5906 3d0 1.9624 1.0452 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1128 1.2533 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0405 1.1130 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0945 2.1831 0.0000 0.0000 1.9167 3.2585 1.8357 -0.0150 1.7495 -0.0178 3d2- 1.0293 1.1052 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1229 1.2273 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8341 14.9050 0.4608 0.9264 6.9564 13.8704 3.7719 1.9449 3.5496 1.7806 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17338372 0.00000000 -2.96577737 Total nuclear -0.00113384 0.00000000 0.99210614 Total 0.17224989 0.00000000 -1.97367123 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.41836705 0.00000000 1.02747211 -214.52798055 0.00000000 -453.99659871 Total nuclear 184.04612900 0.00000000 -0.00003812 184.03777158 0.00000000 456.83149419 Total -30.37223805 0.00000000 1.02743399 -30.49020897 0.00000000 2.83489548 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.84392258 0.00000000 1.54120816 119.67950233 0.00000000 -239.52342491 Total nuclear -136.38850389 0.00000000 -0.00005718 -136.40104001 0.00000000 272.78954390 Total -16.54458130 0.00000000 1.54115098 -16.72153768 0.00000000 33.26611899 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33263900 0.00025103 0.00106599 0.00123054 0.00155779 0.11866145 0.00147098 0.00143412 0.39639116 0.01549259 -0.00415859 0.00031625 0.01484391 -0.01550378 0.46706965 -0.02241451 -0.02213349 0.00395309 -0.00431950 0.00012650 0.46449373 symmetry species 2 -0.27349605 0.05567954 0.37994399 -0.04335166 -0.23761136 -0.24305180 0.19816507 -0.04429697 -0.07532908 0.40245945 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0005 -0.0001 0.0000 -0.0020 0.0007 -0.0020 0.0000 0.0000 0.0001 -0.0001 2px 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0002 -0.0021 0.0007 -0.0008 -0.0018 2pz -0.0006 -0.0008 0.0000 0.0000 -0.0034 0.0169 -0.0011 -0.0021 0.0026 -0.0019 3d0 -0.0007 0.4246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.1860 -0.1539 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.3200 0.3410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0001 0.0000 0.0000 -0.0011 -0.0031 0.0008 0.0002 0.0049 0.0002 3d2- -0.1805 0.3017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- -0.1184 0.2469 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.1654 1.1597 0.0000 -0.0020 -0.0040 0.0120 -0.0024 -0.0012 0.0069 -0.0036 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1128 2.3313 0.4565 0.9237 1.8335 3.6676 0.0627 0.0314 0.0624 0.0305 2px 2.0918 2.1994 0.0000 0.0000 1.5301 3.6423 0.6074 0.3511 0.5656 1.1410 2pz 2.2653 2.4453 0.0000 0.0000 1.6135 3.2723 1.2657 1.5775 1.1555 0.5747 3d0 1.9641 1.6656 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.7970 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0424 1.1069 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0944 2.1831 0.0000 0.0000 1.9173 3.2517 1.8357 -0.0150 1.7373 -0.0178 3d2- 1.0294 1.1398 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1229 1.1989 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8374 15.0680 0.4565 0.9237 6.9013 13.8476 3.7715 1.9449 3.5207 1.7284 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18108744 0.00000000 -3.00722945 Total nuclear -0.00113384 0.00000000 0.99210614 Total 0.17995361 0.00000000 -2.01512330 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.94084408 0.00000000 1.77062441 -213.95398587 0.00000000 -452.94160786 Total nuclear 184.04612900 0.00000000 -0.00003812 184.03777158 0.00000000 456.83149419 Total -28.89471509 0.00000000 1.77058629 -29.91621429 0.00000000 3.88988632 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.50695279 0.00000000 2.65593662 118.98724010 0.00000000 -239.49419288 Total nuclear -136.38850389 0.00000000 -0.00005718 -136.40104001 0.00000000 272.78954390 Total -15.88155110 0.00000000 2.65587944 -17.41379991 0.00000000 33.29535101 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50010941 -0.00117576 0.00074339 -0.00109537 0.00088536 0.03126490 -0.00110389 0.00062431 -0.41140761 0.13804226 0.00224323 -0.00018518 -0.00673522 0.00908002 -0.03098926 0.01025306 0.03229952 -0.00764605 -0.00164958 -0.00245896 -0.03577290 symmetry species 2 0.44012654 -0.05593926 -0.21531614 0.04368577 0.23806019 0.40941640 -0.19849668 0.04361214 0.07568745 -0.23762459 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0016 0.0014 0.0015 0.0012 0.0001 0.0001 -0.0001 0.0001 2px 0.0003 0.0004 0.0000 0.0000 0.0023 -0.0013 0.0023 -0.0007 -0.0007 0.0034 2pz 0.0002 0.0002 0.0000 0.0000 0.0082 -0.0012 0.0039 0.0068 -0.0026 0.0016 3d0 0.0025 -0.1075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4803 -0.0939 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4917 -0.2045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0002 0.0003 0.0000 0.0000 -0.0014 -0.0003 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4828 -0.2657 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4631 -0.2785 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9206 -0.9492 0.0016 0.0014 0.0108 -0.0014 0.0127 0.0060 -0.0078 0.0052 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.20 0.00 - Input processing : 0.70 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.50 0.00 2) Wave function optimization : 14018.40 0.97 - transformation section : 10776.23 0.75 . AO=>MO integral transformation : 3833.89 0.27 . Fock-matrix generation : 4015.41 0.28 - CI optimization : 3115.54 0.22 . construct Hdiag : 2.80 0.00 . construct Hsel : 40.11 0.00 . Davidson diagonalization : 2906.24 0.20 .. sigma vector generation : 2138.15 0.15 .. HCSCE : 1.48 0.00 .. page_in/page_out : 368.67 0.03 . density matrix generation : 163.37 0.01 - orbital optimization : 126.08 0.01 3) Output section : 390.87 0.03 - Create/update the file RELAX : 382.30 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 8.56 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 14410.47 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 23.00 9048.70 26.00 10228.97 15 JOBIPH 1336.76 128.00 12053.08 384.00 12909.87 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 910.41 385.00 8987.34 102.00 2381.06 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 98333.0025173008.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 98915.0025206181.66 533.00 25814.62 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Jan 9 01:34:44 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Thu Jan 9 01:34:45 CET 2003 Input File: yannick.temp_interpret.2089 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 01:34:45 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 00:45:36 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.04724 4 H23 -2.45003 -4.24357 0.04724 5 O1 2.97462 0.00000 0.04724 6 O23 -1.48740 -2.57607 0.04724 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.04724 12 O23 -1.48740 2.57607 0.04724 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.665390 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8587 -4.5317 -3.2891 -3.2844 -2.9728 -2.9723 -1.5540 -1.5302 -0.9768 -0.8954 1 FE1 1s 0.0004 0.4306 -0.0006 0.0000 0.0005 -0.0009 0.0192 -0.0007 -0.0309 -0.0297 2 FE1 1s 0.0008 0.7578 -0.0005 0.0000 0.0014 -0.0026 0.0403 -0.0015 -0.0653 -0.0652 3 FE1 1s 0.0005 0.5167 -0.0027 0.0001 -0.0008 0.0022 0.0286 -0.0007 -0.0540 -0.0436 4 FE1 1s 0.0019 0.0259 0.0084 -0.0020 0.0027 -0.0063 -0.0653 0.0001 0.0634 -0.0052 5 FE1 1s -0.0078 -0.0159 0.0349 0.0022 -0.0021 0.0041 0.0149 0.0159 -0.0800 0.0851 6 FE1 1s -0.0001 -0.0001 0.0041 0.0000 0.0004 -0.0015 0.0040 0.0007 0.0068 -0.0611 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.0995 -0.0489 -0.0001 -0.0048 0.0000 -0.0025 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6579 -0.3234 -0.0010 -0.0332 -0.0003 -0.0178 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3565 -0.1745 -0.0003 -0.0119 -0.0007 -0.0093 10 FE1 2px -0.0025 0.0002 -0.0005 -0.0038 -0.0056 -0.0028 0.0007 0.0219 0.0005 0.0147 11 FE1 2px 0.0008 0.0002 0.0002 -0.0006 0.0000 -0.0002 0.0012 -0.0074 -0.0010 0.0052 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0484 -0.0987 -0.0052 0.0002 0.0074 0.0026 13 FE1 2pz -0.0001 -0.0012 -0.0047 0.0001 0.3204 -0.6535 -0.0362 0.0011 0.0520 0.0185 14 FE1 2pz -0.0001 0.0000 -0.0027 0.0000 0.1773 -0.3603 -0.0150 0.0006 0.0225 -0.0029 15 FE1 2pz 0.0000 -0.0051 -0.0132 0.0011 0.0010 -0.0018 0.0148 -0.0005 -0.0095 0.1264 16 FE1 2pz 0.0011 0.0034 -0.0105 -0.0003 -0.0006 0.0024 -0.0077 -0.0035 0.0194 0.0804 17 FE1 3d0 -0.0011 -0.0061 0.0001 -0.0001 -0.0012 0.0017 -0.0077 0.0037 0.1347 0.0048 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0002 -0.0020 0.0015 0.0552 -0.0078 19 FE1 3d0 0.0016 0.0025 -0.0012 -0.0007 0.0034 -0.0064 0.0004 -0.0032 0.0199 -0.1475 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0001 -0.0136 -0.0083 -0.0147 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 -0.0001 -0.0001 -0.0110 -0.0032 -0.0067 22 FE1 3d1+ 0.0038 0.0000 -0.0002 0.0009 0.0000 -0.0002 -0.0006 -0.0052 0.0009 -0.0097 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0000 0.0002 0.0103 0.0006 0.0060 24 FE1 3d2+ -0.0008 -0.0001 0.0001 -0.0001 0.0004 0.0000 0.0006 0.0079 -0.0003 0.0028 25 FE1 3d2+ 0.0032 -0.0001 -0.0007 -0.0024 -0.0007 0.0001 -0.0007 -0.0022 -0.0005 -0.0124 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0016 -0.0021 -0.0005 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0039 0.0026 0.0001 0.0006 -0.0001 0.0004 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0009 0.0000 -0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0003 0.0006 30 FE2 1s 0.4361 -0.0005 0.0019 0.0000 0.0003 -0.0006 0.0212 -0.0005 -0.0504 0.0482 31 FE2 1s 0.7789 -0.0011 0.0030 0.0001 0.0001 -0.0002 0.0459 -0.0009 -0.1104 0.1011 32 FE2 1s 0.5028 -0.0003 0.0046 -0.0003 0.0020 -0.0038 0.0327 -0.0007 -0.0888 0.1045 33 FE2 1s 0.0092 -0.0017 -0.0090 0.0008 -0.0057 0.0107 -0.1043 0.0025 0.1979 -0.0872 34 FE2 1s 0.0030 0.0081 -0.0374 -0.0012 0.0023 -0.0038 0.0033 -0.0162 0.0143 -0.0635 35 FE2 1s 0.0009 0.0006 -0.0039 -0.0002 -0.0001 0.0007 -0.0016 -0.0009 0.0075 0.0358 36 FE2 2px -0.0001 0.0000 -0.0011 -0.1127 0.0001 0.0001 -0.0002 -0.0043 0.0001 -0.0028 37 FE2 2px -0.0004 0.0000 -0.0073 -0.7494 0.0008 0.0004 -0.0011 -0.0303 0.0005 -0.0200 38 FE2 2px 0.0005 0.0000 -0.0038 -0.3820 0.0005 0.0002 0.0000 -0.0089 -0.0004 -0.0084 39 FE2 2px 0.0020 -0.0001 0.0010 0.0027 -0.0001 -0.0002 0.0002 0.0253 0.0004 0.0232 40 FE2 2px -0.0051 0.0001 -0.0011 0.0011 -0.0002 -0.0001 -0.0009 0.0140 0.0039 0.0266 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0011 0.0005 -0.0011 0.0049 -0.0002 -0.0069 -0.0074 42 FE2 2pz -0.0022 0.0003 0.7475 -0.0073 0.0036 -0.0073 0.0349 -0.0011 -0.0498 -0.0535 43 FE2 2pz -0.0022 0.0000 0.3847 -0.0037 0.0018 -0.0036 0.0105 -0.0002 -0.0072 -0.0515 44 FE2 2pz 0.0002 -0.0027 -0.0155 0.0008 -0.0047 0.0089 -0.0412 -0.0001 0.0241 0.2609 45 FE2 2pz 0.0007 0.0021 -0.0111 -0.0004 0.0008 -0.0014 -0.0007 -0.0029 -0.0264 0.1437 46 FE2 3d0 0.0016 0.0007 -0.0005 0.0000 0.0001 -0.0001 -0.0019 0.0006 0.0282 0.0202 47 FE2 3d0 0.0017 -0.0002 -0.0026 -0.0001 -0.0021 0.0041 -0.0034 -0.0001 0.0194 0.0117 48 FE2 3d0 -0.0073 -0.0018 -0.0031 0.0041 -0.0016 0.0028 0.0030 0.0045 -0.0210 0.1446 49 FE2 3d1+ 0.0076 -0.0001 0.0009 0.0028 0.0000 0.0000 0.0025 0.0074 -0.0039 0.0151 50 FE2 3d1+ 0.0045 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0018 0.0065 -0.0026 0.0018 51 FE2 3d1+ 0.0064 -0.0002 0.0003 0.0028 0.0004 0.0002 -0.0001 -0.0138 -0.0026 -0.0127 52 FE2 3d2+ 0.0072 -0.0001 0.0008 0.0011 0.0003 0.0002 0.0020 0.0037 -0.0044 0.0002 53 FE2 3d2+ 0.0041 -0.0001 0.0003 0.0006 0.0000 0.0000 0.0014 0.0029 -0.0026 -0.0018 54 FE2 3d2+ 0.0016 0.0001 0.0004 0.0013 -0.0005 -0.0003 0.0011 0.0009 0.0020 -0.0123 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 -0.0001 0.0001 0.0007 -0.0001 -0.0002 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0029 0.0000 0.0000 0.0001 0.0007 0.0000 0.0004 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0010 0.0002 0.0000 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0005 0.0000 59 H1 1s -0.0017 0.0001 -0.0003 0.0000 -0.0001 0.0002 -0.0597 0.1022 -0.1165 -0.0879 60 H1 1s -0.0027 -0.0008 0.0009 0.0011 0.0005 0.0001 -0.0001 0.0161 -0.0428 -0.0406 61 H23 1s 0.0022 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.1258 -0.0955 -0.2411 0.0020 62 H23 1s 0.0026 -0.0018 0.0023 -0.0010 0.0001 -0.0007 -0.0028 -0.0155 -0.0908 -0.0386 63 O1 1s -0.0024 -0.0006 -0.0017 0.0020 0.0043 -0.0011 0.2384 -0.3648 -0.0030 -0.0340 64 O1 1s 0.0013 -0.0007 0.0039 -0.0038 -0.0043 -0.0001 -0.2782 0.4364 0.0084 0.0604 65 O1 2px -0.0054 -0.0004 -0.0025 0.0020 0.0037 -0.0010 -0.0124 0.0458 -0.2508 -0.1937 66 O1 2px -0.0044 0.0006 -0.0033 0.0002 0.0025 -0.0015 -0.0047 0.0184 -0.2014 -0.1553 67 O1 2px 0.0013 0.0018 -0.0003 -0.0007 0.0001 0.0009 -0.0201 0.0122 -0.0142 -0.0261 68 O1 2pz -0.0108 0.0007 -0.0028 0.0013 -0.0037 0.0002 -0.0003 0.0236 -0.0156 0.1413 69 O1 2pz -0.0076 -0.0002 -0.0027 0.0020 -0.0033 0.0000 -0.0008 0.0160 -0.0088 0.1145 70 O1 2pz -0.0019 0.0017 -0.0039 0.0012 0.0020 -0.0027 -0.0005 0.0105 0.0353 -0.1404 71 O1 3d0 0.0002 0.0001 -0.0002 -0.0004 -0.0002 -0.0005 0.0028 -0.0049 0.0054 0.0034 72 O1 3d1+ 0.0003 -0.0003 0.0009 -0.0012 0.0015 -0.0003 -0.0004 0.0007 0.0022 -0.0009 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0009 0.0005 -0.0096 0.0149 -0.0065 -0.0048 74 O23 1s 0.0011 -0.0013 -0.0028 -0.0018 -0.0003 -0.0068 0.5118 0.3406 -0.0072 -0.0197 75 O23 1s -0.0002 -0.0011 0.0070 0.0042 0.0025 0.0050 -0.5992 -0.4081 0.0222 0.0097 76 O23 2px -0.0014 0.0006 0.0016 0.0004 -0.0006 0.0026 0.0107 0.0257 0.2588 0.0509 77 O23 2px -0.0002 -0.0005 0.0026 -0.0017 -0.0017 0.0014 0.0020 0.0082 0.2074 0.0253 78 O23 2px 0.0062 -0.0020 0.0007 -0.0028 0.0013 -0.0003 0.0172 -0.0019 0.0158 -0.0481 79 O23 2py -0.0040 0.0010 0.0029 0.0021 0.0007 0.0054 0.0189 0.0340 0.4471 -0.0188 80 O23 2py -0.0016 -0.0007 0.0041 0.0007 0.0011 0.0040 0.0044 0.0140 0.3600 -0.0303 81 O23 2py -0.0016 -0.0035 0.0018 -0.0003 0.0008 -0.0014 0.0349 0.0136 0.0221 -0.0158 82 O23 2pz 0.0072 0.0007 -0.0018 -0.0013 0.0011 0.0048 0.0077 -0.0176 -0.0510 0.2276 83 O23 2pz 0.0056 -0.0008 -0.0028 -0.0028 0.0014 0.0039 0.0065 -0.0101 -0.0329 0.1922 84 O23 2pz 0.0119 0.0030 -0.0089 -0.0043 0.0021 -0.0057 0.0006 -0.0246 0.0643 -0.3475 85 O23 3d2- 0.0005 0.0003 0.0011 -0.0001 -0.0006 0.0013 -0.0177 -0.0118 -0.0113 0.0015 86 O23 3d1- -0.0007 0.0005 -0.0016 -0.0013 0.0006 0.0020 0.0010 0.0007 -0.0037 0.0047 87 O23 3d0 0.0000 0.0002 -0.0005 0.0004 0.0007 -0.0004 0.0058 0.0044 0.0110 -0.0027 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0004 0.0008 0.0003 0.0001 -0.0022 0.0026 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0006 -0.0012 0.0103 0.0075 0.0070 0.0000 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0004 -0.0019 -0.0017 -0.0005 0.0063 0.0183 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 0.0001 0.0014 0.0026 0.0013 -0.0142 -0.0455 92 N12 2px -0.0011 -0.0005 -0.0008 0.0004 0.0015 0.0017 0.0024 -0.0050 -0.0074 -0.0607 93 N12 2py -0.0006 0.0002 -0.0001 -0.0001 0.0003 0.0026 0.0045 0.0007 -0.0247 -0.0798 94 N12 2py 0.0009 -0.0006 -0.0020 -0.0009 0.0004 0.0014 0.0034 0.0011 -0.0105 -0.1006 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0004 0.0020 0.0040 0.0006 -0.0183 -0.0666 96 N12 2pz -0.0012 -0.0012 0.0007 -0.0003 -0.0008 0.0044 0.0020 0.0024 -0.0207 -0.0605 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 0.0000 -0.0010 0.0003 0.0024 0.0077 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0003 -0.0017 0.0006 0.0073 0.0218 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0008 0.0012 -0.0004 0.0000 -0.0026 0.0268 100 N3 2pz 0.0005 0.0001 0.0001 0.0000 -0.0016 0.0002 0.0031 -0.0009 -0.0110 -0.0405 101 N3 2pz 0.0012 -0.0015 0.0004 0.0003 -0.0038 0.0010 0.0035 -0.0017 -0.0133 -0.0425 102 N45 1s -0.0002 0.0000 -0.0021 -0.0013 -0.0002 0.0002 -0.0027 0.0042 0.0238 -0.0738 103 N45 2px 0.0045 -0.0001 0.0016 0.0010 0.0001 0.0000 0.0047 -0.0107 -0.0560 0.1819 104 N45 2px 0.0043 -0.0003 0.0033 0.0025 0.0005 0.0007 0.0049 -0.0248 -0.0485 0.1484 105 N45 2py 0.0076 -0.0001 0.0028 0.0019 0.0002 0.0000 0.0081 -0.0198 -0.0968 0.3130 106 N45 2py 0.0031 -0.0002 0.0043 0.0029 -0.0005 0.0005 0.0082 -0.0141 -0.0743 0.2609 107 N45 2pz -0.0062 0.0001 -0.0022 -0.0016 -0.0002 -0.0001 -0.0073 0.0163 0.0794 -0.2524 108 N45 2pz -0.0085 0.0003 -0.0033 0.0001 -0.0002 -0.0003 0.0035 0.0188 0.0757 -0.2860 109 N6 1s 0.0025 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0044 0.0103 -0.0477 110 N6 2px 0.0087 -0.0002 0.0000 0.0023 0.0002 0.0002 -0.0011 -0.0236 0.0480 -0.2356 111 N6 2px 0.0112 -0.0001 -0.0003 0.0022 0.0004 -0.0001 -0.0007 -0.0288 0.0365 -0.2183 112 N6 2pz 0.0062 -0.0001 0.0000 0.0017 0.0001 0.0001 -0.0011 -0.0170 0.0339 -0.1651 113 N6 2pz 0.0066 -0.0001 -0.0004 0.0028 0.0002 0.0001 0.0029 -0.0188 0.0318 -0.1820 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8878 -0.8142 -0.8046 -0.7731 -0.7593 -0.7286 -0.7162 -0.8946 -0.8134 -1.2161 1 FE1 1s -0.0108 -0.0430 0.0021 0.0024 0.0128 -0.0040 0.0044 -0.0003 -0.0011 -0.0013 2 FE1 1s -0.0235 -0.0820 0.0044 0.0040 0.0225 -0.0078 0.0067 -0.0007 -0.0020 -0.0022 3 FE1 1s -0.0165 -0.1105 0.0031 0.0093 0.0447 -0.0191 0.0127 -0.0008 -0.0026 -0.0068 4 FE1 1s -0.0006 0.0625 0.0163 0.0259 0.0576 0.1905 0.0937 0.0055 0.0031 0.0216 5 FE1 1s -0.0224 -0.1210 -0.1245 -0.1139 -0.2842 -0.4039 -0.1877 -0.0196 0.0472 0.0320 6 FE1 1s -0.0250 0.0026 -0.0054 -0.0023 0.0295 0.0074 0.0652 -0.0027 0.0001 0.0055 7 FE1 2px 0.0072 -0.0012 -0.0057 0.0056 -0.0005 0.0040 -0.0040 0.0004 -0.0021 0.0006 8 FE1 2px 0.0508 -0.0084 -0.0408 0.0400 -0.0038 0.0284 -0.0285 0.0027 -0.0149 0.0040 9 FE1 2px 0.0233 -0.0074 -0.0139 0.0251 0.0057 0.0276 -0.0338 0.0028 -0.0049 0.0017 10 FE1 2px -0.0414 0.0103 0.0420 -0.0016 0.0059 -0.0155 0.0053 -0.0123 0.0836 -0.0038 11 FE1 2px 0.0168 0.0372 0.0380 -0.1069 -0.0369 -0.1195 0.1531 -0.0044 -0.0495 -0.0018 12 FE1 2pz 0.0009 -0.0032 0.0003 0.0025 0.0071 0.0032 0.0043 -0.0001 0.0002 -0.0001 13 FE1 2pz 0.0062 -0.0230 0.0018 0.0174 0.0505 0.0228 0.0304 -0.0005 0.0016 -0.0009 14 FE1 2pz -0.0022 -0.0337 0.0025 0.0175 0.0549 0.0279 0.0381 -0.0003 0.0017 0.0013 15 FE1 2pz 0.0504 0.0553 -0.0110 -0.0627 -0.2040 -0.1909 -0.1829 0.0025 -0.0108 -0.0282 16 FE1 2pz 0.0435 0.1183 0.0208 0.0030 -0.0922 0.0236 -0.1270 0.0087 -0.0084 -0.0163 17 FE1 3d0 -0.0334 -0.2337 0.0522 -0.1475 -0.5248 0.5152 0.2083 -0.0235 0.0406 0.0386 18 FE1 3d0 -0.0169 -0.0896 0.0196 -0.0593 -0.2062 0.2119 0.0936 -0.0093 0.0155 0.0223 19 FE1 3d0 -0.0451 0.0524 0.0299 0.0610 0.0808 0.2152 0.0594 0.0050 0.0029 0.0052 20 FE1 3d1+ 0.0473 0.0189 -0.0323 0.0025 0.0262 -0.0626 0.0194 -0.3060 0.1369 0.0175 21 FE1 3d1+ 0.0237 0.0126 -0.0190 -0.0122 0.0018 -0.0495 0.0407 -0.1016 0.0339 0.0084 22 FE1 3d1+ 0.0322 -0.0013 0.0160 -0.1405 -0.0173 -0.1243 0.1871 -0.0091 -0.1205 -0.0018 23 FE1 3d2+ -0.0211 -0.0017 0.0398 0.0358 -0.0078 0.0088 -0.0173 -0.8108 -0.1898 0.0034 24 FE1 3d2+ -0.0099 -0.0026 0.0233 0.0387 -0.0050 0.0170 -0.0269 -0.2498 -0.0438 0.0017 25 FE1 3d2+ 0.0108 -0.0205 0.0744 -0.0191 0.0400 0.0246 -0.0279 0.0155 -0.0553 -0.0063 26 FE1 4f0 0.0002 0.0009 -0.0001 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0014 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0008 0.0000 28 FE1 4f2+ 0.0011 0.0002 -0.0015 -0.0010 0.0002 0.0007 -0.0012 -0.0003 -0.0004 -0.0001 29 FE1 4f3+ 0.0002 0.0005 0.0000 0.0003 0.0009 0.0008 0.0010 -0.0002 0.0001 0.0002 30 FE2 1s 0.0170 0.0022 0.0008 0.0015 0.0041 0.0113 0.0094 -0.0031 0.0168 0.0021 31 FE2 1s 0.0354 0.0116 0.0007 0.0033 0.0072 0.0242 0.0193 -0.0058 0.0317 0.0042 32 FE2 1s 0.0376 -0.0181 0.0062 0.0040 0.0154 0.0277 0.0262 -0.0038 0.0203 0.0048 33 FE2 1s -0.0353 -0.1333 -0.0232 -0.0481 -0.1012 -0.2087 -0.1398 0.0002 -0.0086 -0.0313 34 FE2 1s 0.0326 0.1822 0.1268 0.1231 0.2670 0.4160 0.1697 0.0190 -0.0429 -0.0315 35 FE2 1s 0.0160 0.0269 0.0032 -0.0075 -0.0409 -0.0148 -0.0639 0.0025 -0.0033 -0.0047 36 FE2 2px 0.0074 0.0006 0.0113 -0.0016 0.0007 -0.0001 -0.0004 0.0003 0.0026 0.0004 37 FE2 2px 0.0530 0.0042 0.0817 -0.0117 0.0048 -0.0005 -0.0030 0.0018 0.0190 0.0030 38 FE2 2px 0.0258 0.0021 0.0401 -0.0081 0.0056 0.0061 -0.0070 0.0046 -0.0177 -0.0013 39 FE2 2px -0.0533 -0.0094 -0.1380 -0.0184 -0.0165 -0.0268 0.0427 -0.0092 -0.0785 -0.0025 40 FE2 2px -0.0979 -0.0103 -0.1557 0.0847 -0.0273 -0.0031 -0.0086 -0.0233 0.1685 0.0010 41 FE2 2pz -0.0026 0.0083 -0.0003 0.0009 0.0016 0.0029 0.0021 -0.0001 0.0007 -0.0003 42 FE2 2pz -0.0186 0.0601 -0.0021 0.0062 0.0115 0.0207 0.0155 -0.0006 0.0048 -0.0021 43 FE2 2pz -0.0188 0.0385 -0.0020 0.0046 0.0089 0.0203 0.0167 -0.0006 0.0020 0.0037 44 FE2 2pz 0.1019 -0.1668 0.0082 -0.0443 -0.1172 -0.1767 -0.1370 0.0036 -0.0129 -0.0320 45 FE2 2pz 0.0601 -0.0384 0.0234 -0.0032 0.0109 0.0188 -0.0322 0.0033 -0.0084 -0.0093 46 FE2 3d0 0.0046 0.0221 0.0025 0.0043 0.0074 0.0521 0.0384 0.0032 -0.0027 -0.5214 47 FE2 3d0 0.0053 0.0178 0.0013 0.0002 -0.0051 0.0158 0.0063 0.0010 -0.0010 -0.1327 48 FE2 3d0 0.0430 0.0144 -0.0297 -0.0164 -0.1358 -0.1035 -0.0403 -0.0016 0.0262 0.0038 49 FE2 3d1+ -0.0218 0.0039 0.0046 -0.0235 0.0124 0.0179 -0.0090 0.0064 0.0800 0.4503 50 FE2 3d1+ 0.0047 0.0048 0.0300 -0.0287 0.0119 0.0136 -0.0086 0.0115 -0.0693 0.1065 51 FE2 3d1+ 0.0704 -0.0036 0.1085 -0.1161 0.0166 -0.0335 0.0458 0.0168 -0.2049 -0.0194 52 FE2 3d2+ 0.0163 0.0008 -0.0067 0.0472 -0.0220 -0.0117 0.0265 -0.0101 0.0620 -0.5847 53 FE2 3d2+ 0.0227 0.0015 0.0166 0.0218 -0.0123 -0.0079 0.0198 0.0063 -0.0482 -0.1374 54 FE2 3d2+ 0.0013 0.0154 -0.0021 0.0678 0.0075 0.0738 -0.0783 0.0158 -0.0541 0.0136 55 FE2 4f0 0.0003 0.0012 0.0007 -0.0001 -0.0001 0.0020 0.0012 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0003 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0009 -0.0006 0.0009 0.0002 -0.0011 0.0008 58 FE2 4f3+ 0.0000 -0.0015 0.0000 -0.0002 -0.0004 -0.0012 -0.0009 0.0000 -0.0002 -0.0002 59 H1 1s 0.1475 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-0.2709 0.0655 83 O23 2pz 0.1324 0.2707 -0.2918 0.1279 0.1113 0.2908 0.2296 -0.0060 -0.2079 0.0593 84 O23 2pz -0.0135 0.1154 0.1319 0.0132 0.3737 0.3502 0.4356 0.0123 -0.1796 -0.0040 85 O23 3d2- -0.0100 -0.0014 0.0024 0.0018 -0.0049 0.0020 0.0034 0.0017 -0.0029 -0.0005 86 O23 3d1- -0.0022 0.0024 -0.0026 0.0009 -0.0008 0.0009 -0.0042 -0.0009 0.0027 -0.0003 87 O23 3d0 0.0082 -0.0013 0.0010 -0.0020 0.0041 -0.0045 -0.0049 0.0006 0.0041 0.0005 88 O23 3d1+ 0.0004 0.0015 0.0004 0.0033 -0.0018 -0.0014 0.0015 0.0022 0.0008 -0.0002 89 O23 3d2+ 0.0034 0.0007 -0.0008 0.0015 0.0017 -0.0026 0.0000 0.0020 0.0010 0.0011 90 N12 1s 0.0082 0.0720 -0.0058 -0.0531 -0.0768 -0.0662 0.0067 -0.0010 -0.0077 -0.0009 91 N12 2px -0.0200 -0.1675 0.0188 0.1306 0.1881 0.1570 -0.0200 -0.0034 0.0213 0.0021 92 N12 2px -0.0178 -0.1588 -0.0038 0.2034 0.1921 0.2498 -0.1116 0.0182 0.0540 0.0026 93 N12 2py -0.0318 -0.2925 0.0239 0.2292 0.3270 0.2797 -0.0404 0.0153 0.0322 0.0034 94 N12 2py -0.0348 -0.2581 0.0508 0.2164 0.3106 0.3029 -0.0339 0.0147 0.0248 0.0006 95 N12 2pz -0.0264 -0.2437 0.0219 0.1851 0.2493 0.2371 -0.0302 0.0041 0.0262 0.0041 96 N12 2pz -0.0326 -0.2910 0.0171 0.2192 0.3374 0.2591 -0.0056 0.0119 0.0553 0.0078 97 N3 1s 0.0031 0.0261 -0.0003 0.0284 -0.0226 0.0286 -0.0839 0.0022 0.0067 -0.0020 98 N3 2px 0.0089 0.0678 0.0003 0.0729 -0.0684 0.0826 -0.2230 0.0094 0.0166 -0.0048 99 N3 2px 0.0124 0.0263 0.0012 0.0971 -0.0341 0.0894 -0.2441 0.0156 0.0279 -0.0042 100 N3 2pz -0.0180 -0.1303 -0.0002 -0.1555 0.1152 -0.1568 0.4475 -0.0168 -0.0372 0.0099 101 N3 2pz -0.0118 -0.1633 0.0049 -0.1884 0.1552 -0.2000 0.5555 -0.0296 -0.0739 0.0110 102 N45 1s -0.0544 0.0495 -0.0488 0.0221 -0.0011 0.0142 0.0211 -0.0076 0.0517 0.0035 103 N45 2px 0.1358 -0.1208 0.1167 -0.0513 -0.0019 -0.0363 -0.0524 0.0194 -0.1326 -0.0113 104 N45 2px 0.1806 -0.0965 0.2201 -0.1150 0.0016 -0.0471 -0.0423 0.0290 -0.2117 -0.0112 105 N45 2py 0.2373 -0.2077 0.2209 -0.0975 0.0011 -0.0608 -0.0957 0.0348 -0.2282 -0.0105 106 N45 2py 0.2010 -0.1532 0.1707 -0.0609 -0.0268 -0.0487 -0.1012 0.0322 -0.2044 -0.0098 107 N45 2pz -0.1949 0.1631 -0.1820 0.0751 -0.0009 0.0454 0.0725 -0.0292 0.1880 0.0161 108 N45 2pz -0.2174 0.2454 -0.1959 0.1288 -0.0052 0.0985 0.1234 -0.0307 0.2329 0.0156 109 N6 1s 0.0120 0.0295 0.0464 -0.0144 0.0110 0.0177 0.0022 0.0079 -0.0545 -0.0004 110 N6 2px 0.0629 0.1444 0.2360 -0.0694 0.0575 0.0903 0.0094 0.0408 -0.2737 -0.0025 111 N6 2px 0.0937 0.1226 0.2730 -0.0741 0.0766 0.1028 0.0016 0.0462 -0.3135 -0.0044 112 N6 2pz 0.0473 0.0984 0.1717 -0.0476 0.0389 0.0602 0.0046 0.0299 -0.1943 -0.0016 113 N6 2pz 0.0530 0.1307 0.1826 -0.0658 0.0447 0.0748 0.0356 0.0321 -0.2226 -0.0043 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8463 -1.2094 -1.1694 -0.1998 -0.1741 -0.1622 -0.1421 -0.1317 -0.1049 -0.0903 1 FE1 1s -0.0020 -0.0019 0.0005 0.0062 -0.0174 -0.0007 0.0001 0.0002 0.0016 -0.0236 2 FE1 1s -0.0053 -0.0030 0.0009 0.0170 -0.0371 -0.0006 0.0036 0.0002 0.0053 -0.0524 3 FE1 1s -0.0011 -0.0108 0.0016 -0.0011 -0.0408 -0.0057 -0.0126 0.0015 -0.0039 -0.0500 4 FE1 1s -0.0041 0.0385 -0.0124 -0.0243 0.3651 0.0527 0.1065 -0.0675 0.0971 0.6526 5 FE1 1s 0.0440 0.0051 0.0385 -1.8202 -1.9655 -0.3916 0.4756 0.2792 -3.2715 -0.4056 6 FE1 1s 0.0085 0.0050 0.0012 -0.0854 0.6172 0.0123 -0.8465 -0.0958 -3.4095 -2.1268 7 FE1 2px 0.0013 -0.0003 0.0003 0.0001 0.0000 0.0017 -0.0002 -0.0020 0.0004 0.0007 8 FE1 2px 0.0093 -0.0025 0.0023 0.0006 0.0002 0.0125 -0.0012 -0.0147 0.0031 0.0048 9 FE1 2px -0.0063 -0.0007 0.0002 0.0011 0.0039 -0.0106 -0.0020 0.0003 0.0032 0.0076 10 FE1 2px -0.0092 -0.0009 0.0162 -0.0073 -0.0369 0.2775 -0.0004 -0.0735 -0.0065 -0.0817 11 FE1 2px 0.0308 -0.0034 0.0013 -0.0425 -0.0064 0.1740 -0.3082 2.2026 0.0049 -0.0735 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0012 -0.0006 -0.0002 0.0033 0.0003 -0.0027 0.0004 13 FE1 2pz -0.0031 -0.0022 -0.0001 -0.0083 -0.0043 -0.0015 0.0239 0.0022 -0.0195 0.0028 14 FE1 2pz -0.0003 0.0017 -0.0001 -0.0106 0.0169 0.0018 -0.0106 -0.0022 0.0002 0.0259 15 FE1 2pz 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-0.0019 -0.0014 -0.0039 -0.0046 0.0118 -0.0009 0.0004 39 FE2 2px 0.0146 0.0087 -0.0118 0.0367 0.0255 0.1238 0.0924 -0.2313 0.0188 -0.0346 40 FE2 2px 0.0343 -0.0050 0.0165 -0.0473 -0.0127 -1.7345 0.0040 -1.3090 0.0066 0.0569 41 FE2 2pz 0.0002 -0.0005 -0.0002 -0.0021 -0.0022 -0.0002 -0.0011 -0.0003 -0.0007 -0.0006 42 FE2 2pz 0.0017 -0.0034 -0.0017 -0.0154 -0.0163 -0.0015 -0.0082 -0.0023 -0.0050 -0.0043 43 FE2 2pz 0.0006 0.0051 -0.0009 0.0324 0.0006 -0.0024 0.0135 0.0006 0.0196 -0.0293 44 FE2 2pz 0.0057 -0.0465 0.0056 -0.3588 -0.0955 0.0360 -0.2763 0.0027 -0.1614 0.2594 45 FE2 2pz -0.0081 -0.0045 -0.0082 1.3446 1.3221 0.0461 0.7810 0.0214 1.8497 0.7134 46 FE2 3d0 0.0056 -0.7254 0.0164 0.0204 0.0169 -0.0012 0.0182 0.0004 0.0212 0.0053 47 FE2 3d0 0.0015 -0.2002 0.0042 -0.0001 -0.0018 0.0003 0.0144 -0.0033 0.0000 0.0070 48 FE2 3d0 0.0233 -0.0138 0.0195 -0.1567 -0.1196 -0.0628 0.0251 0.1156 -0.2318 -0.1278 49 FE2 3d1+ 0.0379 -0.2984 0.7385 0.0022 0.0025 -0.0197 0.0027 -0.0215 0.0037 0.0013 50 FE2 3d1+ -0.0125 -0.0771 0.1739 0.0004 -0.0011 0.0133 0.0003 -0.0038 0.0000 -0.0048 51 FE2 3d1+ -0.0106 0.0123 -0.0521 -0.0190 -0.0109 -0.2547 0.0391 -0.2385 -0.0324 -0.0128 52 FE2 3d2+ -0.0012 0.4250 0.5513 0.0005 -0.0006 0.0111 0.0007 -0.0050 -0.0009 0.0057 53 FE2 3d2+ -0.0093 0.1082 0.1276 -0.0034 -0.0050 0.0115 -0.0008 0.0076 -0.0041 -0.0061 54 FE2 3d2+ -0.0498 -0.0033 -0.0287 0.0268 0.0406 -0.1547 0.0029 -0.1692 0.0375 0.0930 55 FE2 4f0 -0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0001 0.0003 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0001 -0.0004 57 FE2 4f2+ -0.0004 -0.0005 -0.0007 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 -0.0002 0.0001 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0001 -0.0005 59 H1 1s 0.0368 -0.0115 0.0045 -0.0071 0.0187 -0.0033 0.0187 0.0086 -0.0194 0.0328 60 H1 1s 0.0580 -0.0059 0.0160 0.0384 -0.0607 -0.0619 -0.0409 0.0046 0.0793 -0.1406 61 H23 1s -0.0373 -0.0131 -0.0061 -0.0159 0.0336 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-5.2552 0.2579 -2.1726 6 FE1 1s 0.2512 0.2763 1.9373 0.2642 -0.5152 0.2750 -0.2998 -1.9618 -0.4761 -0.4657 7 FE1 2px 0.0023 0.0004 0.0005 -0.0011 -0.0009 0.0025 -0.0013 0.0003 -0.0007 -0.0016 8 FE1 2px 0.0167 0.0027 0.0038 -0.0077 -0.0068 0.0182 -0.0095 0.0024 -0.0047 -0.0115 9 FE1 2px 0.0194 -0.0015 0.0019 -0.0165 0.0027 0.0051 0.0032 -0.0128 -0.0031 0.0073 10 FE1 2px -0.4952 -0.1734 -0.0263 0.3826 0.0230 0.1798 -0.0838 0.0487 -0.0083 -0.0520 11 FE1 2px 0.0392 1.1747 0.0573 0.1602 -0.4260 0.5298 -0.3493 1.0374 -0.1366 -1.0188 12 FE1 2pz -0.0007 -0.0008 0.0000 -0.0002 -0.0011 -0.0031 0.0041 0.0070 -0.0057 -0.0004 13 FE1 2pz -0.0053 -0.0057 -0.0002 -0.0015 -0.0075 -0.0228 0.0300 0.0508 -0.0412 -0.0027 14 FE1 2pz -0.0091 -0.0058 0.0060 0.0069 -0.0417 -0.0154 0.0203 -0.0146 0.0114 -0.0120 15 FE1 2pz 0.0862 0.0307 -0.3257 -0.1635 0.2181 0.2243 -0.6743 0.4772 0.4446 0.0083 16 FE1 2pz -0.2065 -0.2997 -1.2772 -0.2022 1.1026 -0.5285 0.8790 3.7423 -0.0950 1.2762 17 FE1 3d0 0.0047 -0.0003 0.0057 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29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0001 0.0005 -0.0003 -0.0007 -0.0004 -0.0013 0.0003 30 FE2 1s 0.0009 -0.0019 0.0081 0.0096 -0.0421 -0.0001 -0.0518 0.0264 0.0448 0.0912 31 FE2 1s 0.0038 -0.0045 0.0116 0.0208 -0.0961 -0.0013 -0.1035 0.0533 0.0836 0.1933 32 FE2 1s -0.0049 -0.0039 0.0464 0.0273 -0.1015 0.0031 -0.1821 0.0899 0.1820 0.2798 33 FE2 1s -0.0403 -0.0251 -0.2199 0.0260 0.0487 -0.3048 2.0163 -0.8046 -2.2870 -1.9850 34 FE2 1s -0.3418 -0.3603 -3.4485 0.0186 1.4430 -0.6379 -1.4011 6.1904 2.7673 3.2035 35 FE2 1s 0.0800 -0.1792 -2.1411 -0.3227 0.9752 -0.0918 0.2561 1.6397 0.1240 0.2345 36 FE2 2px 0.0020 0.0000 0.0000 -0.0037 -0.0041 0.0041 -0.0013 0.0039 0.0006 -0.0061 37 FE2 2px 0.0147 -0.0003 0.0000 -0.0275 -0.0304 0.0304 -0.0096 0.0291 0.0044 -0.0452 38 FE2 2px 0.0061 0.0059 -0.0009 0.0068 -0.0165 0.0226 -0.0071 0.0197 -0.0003 -0.0264 39 FE2 2px -0.3192 -0.3508 0.0055 -0.0606 0.3669 -0.4055 0.1844 -0.4920 0.0078 0.6366 40 FE2 2px 1.1313 -0.4038 0.1167 -1.4880 -0.6439 -0.4384 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0.0042 -0.0103 -0.0012 -0.0084 -0.0073 0.0027 -0.0028 -0.0022 53 FE2 3d2+ -0.0148 -0.0305 0.0038 -0.0047 -0.0011 0.0102 -0.0113 0.0117 0.0021 -0.0132 54 FE2 3d2+ 0.3568 0.3400 -0.0673 0.0894 -0.0207 -0.2212 0.1486 -0.2023 0.0362 0.2243 55 FE2 4f0 -0.0008 0.0003 0.0021 0.0005 0.0006 -0.0003 0.0014 -0.0001 -0.0014 -0.0005 56 FE2 4f1+ -0.0012 0.0005 0.0002 -0.0019 -0.0012 0.0009 0.0002 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0013 -0.0013 0.0005 -0.0015 -0.0007 0.0006 0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 0.0000 -0.0001 0.0000 -0.0002 -0.0008 0.0008 59 H1 1s -0.0284 -0.0497 -0.0152 0.0036 -0.0108 0.0144 0.0330 -0.0099 -0.0766 -0.0016 60 H1 1s 0.2880 0.3057 0.0529 -0.1434 -0.1261 -0.1072 0.1216 0.0901 -0.2629 -0.2019 61 H23 1s 0.0045 0.0405 -0.0248 0.0038 -0.0510 -0.0489 0.0242 0.0097 -0.1379 -0.0487 62 H23 1s -0.1965 -0.2800 0.0498 0.1161 0.1501 0.0477 0.3834 -0.0900 -0.5549 -0.2569 63 O1 1s -0.0444 -0.0418 -0.0007 0.0278 0.0136 -0.0098 0.0528 -0.0259 -0.0300 0.0039 64 O1 1s 0.0539 0.0377 0.0193 -0.0520 -0.0434 0.0548 -0.1412 0.0965 0.0958 -0.0031 65 O1 2px 0.0703 0.1201 0.0287 -0.0113 0.0424 -0.0500 0.0098 -0.0026 0.0606 -0.0725 66 O1 2px 0.0230 0.1273 0.0333 0.0072 0.0324 -0.0827 -0.0481 -0.0070 0.1779 -0.0915 67 O1 2px -1.4567 -1.6903 -0.2064 0.7138 0.0311 0.3411 0.3749 -0.3918 -0.6751 0.9896 68 O1 2pz -0.0178 0.0140 0.0523 0.0529 0.0902 0.0300 -0.0157 0.0327 -0.0617 -0.0439 69 O1 2pz -0.0173 0.0133 0.0792 0.0539 0.2161 0.0377 -0.0137 0.0516 -0.1167 -0.0269 70 O1 2pz 0.2497 -0.2997 -0.4045 -0.3253 -0.6488 -0.7082 0.5271 -1.0488 0.5852 0.2210 71 O1 3d0 -0.0020 0.0013 0.0002 0.0019 0.0019 -0.0028 0.0003 -0.0028 0.0024 0.0026 72 O1 3d1+ 0.0001 -0.0011 -0.0012 -0.0003 -0.0022 -0.0024 0.0052 -0.0068 -0.0006 -0.0048 73 O1 3d2+ 0.0015 0.0019 -0.0013 -0.0029 -0.0024 -0.0008 0.0015 0.0007 -0.0098 -0.0048 74 O23 1s 0.0127 0.0361 0.0104 -0.0240 -0.0421 -0.0137 0.0547 0.0156 -0.0606 -0.0970 75 O23 1s 0.0576 -0.0171 0.0222 0.0623 0.1286 0.0262 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-0.0010 0.0016 -0.0017 -0.0007 0.0050 -0.0010 -0.0003 0.0040 -0.0013 88 O23 3d1+ -0.0031 0.0043 0.0008 -0.0040 0.0011 0.0061 -0.0017 0.0046 0.0017 0.0096 89 O23 3d2+ -0.0031 -0.0025 0.0017 -0.0013 0.0002 -0.0015 -0.0035 0.0017 0.0103 0.0012 90 N12 1s 0.0070 -0.0018 0.0040 0.0004 0.0138 -0.0035 -0.0010 0.0548 -0.0487 0.0117 91 N12 2px -0.0539 -0.0206 -0.0153 -0.0452 0.0268 -0.2279 0.0272 -0.1340 0.0814 0.0807 92 N12 2px -0.2799 -0.2370 -0.0960 -0.1169 -0.0114 -0.6189 -0.0440 -0.3866 0.2937 0.2597 93 N12 2py 0.0157 0.0034 -0.0242 0.0592 -0.0506 0.1626 0.1030 -0.0370 0.0812 0.0311 94 N12 2py 0.1300 0.1437 -0.1781 0.2926 -0.0767 0.4610 0.2526 -0.1735 0.2203 0.2740 95 N12 2pz -0.0328 -0.0240 0.0370 -0.0250 0.0088 -0.0202 -0.2127 -0.2056 -0.0687 -0.0840 96 N12 2pz -0.0769 -0.0686 0.1267 -0.0985 0.0739 -0.0292 -0.5579 -0.5461 -0.1726 -0.3950 97 N3 1s 0.0004 0.0016 0.0017 -0.0034 0.0105 -0.0095 0.0033 0.0192 -0.0233 0.0161 98 N3 2px 0.0129 0.0157 0.0148 0.0115 0.0105 0.0878 -0.0365 -0.0945 -0.0333 0.0889 99 N3 2px -0.0024 0.0191 0.0855 0.0653 0.1052 0.2331 -0.0053 -0.3063 -0.1097 0.2969 100 N3 2pz 0.0114 0.0323 0.0039 0.0063 -0.0347 0.0750 -0.0532 -0.0891 0.0079 -0.0288 101 N3 2pz 0.0654 0.1090 0.0328 0.0047 -0.0144 0.2066 -0.0978 -0.2267 0.0156 -0.0920 102 N45 1s 0.0029 -0.0114 -0.0006 0.0098 -0.0763 -0.0045 -0.0026 -0.0007 -0.0152 0.0218 103 N45 2px -0.2014 0.1567 0.0333 0.2129 0.0950 -0.0410 -0.0252 0.0257 0.0116 -0.1134 104 N45 2px -0.7293 0.3314 0.0869 0.6018 0.2499 -0.0889 -0.1602 0.0616 0.0305 -0.4165 105 N45 2py 0.1161 -0.1295 0.0901 0.0265 0.0959 -0.0092 0.0213 0.0059 0.0007 -0.1305 106 N45 2py 0.4564 -0.2931 0.1784 0.0268 0.1422 -0.0675 0.0462 -0.1202 -0.0274 -0.3627 107 N45 2pz 0.0747 -0.0777 0.2628 0.1453 -0.1898 -0.0728 -0.0427 0.0381 0.0614 0.0195 108 N45 2pz 0.1472 -0.2901 0.6827 0.5077 -1.3864 -0.2276 -0.5581 0.5386 0.4525 -0.0046 109 N6 1s -0.0020 0.0061 0.0003 0.0143 -0.0245 -0.0123 0.0055 -0.0126 -0.0138 0.0355 110 N6 2px 0.0142 -0.0355 -0.0435 0.1726 -0.0163 -0.0509 -0.0539 0.0035 0.0038 0.0523 111 N6 2px 0.0295 -0.0796 -0.1002 0.5708 0.0745 -0.2572 -0.0695 -0.0460 0.0146 0.3713 112 N6 2pz -0.0994 0.0699 0.1212 -0.0843 -0.0826 0.0368 0.0565 -0.0274 0.0103 0.0950 113 N6 2pz -0.3007 0.1692 0.3203 -0.2837 -0.4927 0.0769 0.0474 0.0124 0.1019 0.4720 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0496 0.0749 0.0893 0.1113 0.1220 0.1562 0.1606 0.1964 0.2022 0.2184 1 FE1 1s -0.0319 -0.0074 -0.0618 -0.0039 0.0811 -0.0350 0.0271 -0.0035 0.0110 -0.0070 2 FE1 1s -0.0620 -0.0145 -0.1185 0.0017 0.1612 -0.0435 0.0414 0.0058 0.0128 -0.0116 3 FE1 1s -0.1057 -0.0276 -0.2216 -0.0571 0.2613 -0.2339 0.1480 -0.0655 0.0743 -0.0329 4 FE1 1s 0.7542 0.7076 1.7745 1.3507 -0.1241 2.9836 -1.6403 0.0787 -0.3713 0.1596 5 FE1 1s -1.7471 4.5170 5.3494 4.9150 6.1174 -5.7732 4.0175 4.7157 2.1430 -2.2622 6 FE1 1s -0.2249 0.5248 0.5533 0.5282 0.3652 -0.4244 0.3456 0.3509 -0.0194 -0.0995 7 FE1 2px 0.0020 0.0045 -0.0028 0.0026 0.0003 -0.0084 -0.0136 -0.0040 -0.0059 -0.0003 8 FE1 2px 0.0144 0.0325 -0.0203 0.0192 0.0024 -0.0614 -0.0987 -0.0288 -0.0431 -0.0023 9 FE1 2px 0.0147 0.0309 -0.0300 0.0260 -0.0048 -0.0455 -0.0755 -0.0235 -0.0465 -0.0179 10 FE1 2px -0.2220 -0.7857 0.6548 -0.3722 0.1900 0.5588 1.0343 0.2652 0.7594 0.2727 11 FE1 2px -0.5516 0.4386 0.7169 -0.6380 0.3582 -0.4442 -0.8401 0.1376 -0.0455 -0.5339 12 FE1 2pz -0.0009 -0.0004 -0.0026 -0.0022 -0.0009 -0.0117 0.0081 0.0008 -0.0009 -0.0005 13 FE1 2pz -0.0062 -0.0028 -0.0192 -0.0162 -0.0070 -0.0850 0.0592 0.0058 -0.0066 -0.0034 14 FE1 2pz -0.0224 0.0153 0.0016 0.0100 0.0216 -0.0871 0.0598 0.0409 -0.0223 -0.0070 15 FE1 2pz 0.3356 -0.6501 -0.1521 -0.8434 -1.7093 0.9514 -0.8743 -0.7050 0.5361 0.2160 16 FE1 2pz 0.7896 -1.5192 -1.6414 -1.5007 -1.3530 1.3729 -1.0348 -1.4001 -0.2745 0.4741 17 FE1 3d0 -0.0062 0.0185 0.0207 0.0272 0.0549 0.0400 -0.0191 -0.0827 0.0473 -0.0059 18 FE1 3d0 0.0068 0.0544 0.0716 0.0534 0.0519 0.0288 -0.0104 -0.1158 0.0561 -0.0034 19 FE1 3d0 -0.4144 -0.2090 -0.9144 -0.0482 0.3345 -0.3372 0.4099 2.8352 -2.0089 0.0738 20 FE1 3d1+ 0.0201 0.0012 -0.0011 -0.0066 0.0025 -0.0345 -0.0435 -0.0055 0.0013 -0.0318 21 FE1 3d1+ 0.0214 0.0122 0.0012 -0.0298 0.0067 0.0078 0.0290 0.0074 0.0461 -0.0241 22 FE1 3d1+ -0.2687 -0.1002 0.0037 0.1003 -0.0910 0.1550 0.0397 -0.0604 -0.1947 -0.3334 23 FE1 3d2+ 0.0076 0.0177 -0.0022 0.0004 -0.0004 0.0119 0.0292 0.0153 0.0465 0.0001 24 FE1 3d2+ 0.0267 0.0128 -0.0050 0.0170 0.0018 -0.0230 -0.0029 0.0135 0.0394 0.0502 25 FE1 3d2+ -0.5393 -0.1810 0.1081 -0.1182 -0.0483 0.0318 -0.3552 -0.0403 -0.6729 -0.1826 26 FE1 4f0 -0.0012 0.0009 -0.0003 0.0011 0.0018 0.0008 0.0005 0.0017 -0.0009 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0000 0.0005 -0.0012 0.0002 -0.0004 -0.0004 0.0002 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0003 0.0004 0.0009 0.0008 0.0012 0.0017 29 FE1 4f3+ -0.0002 -0.0004 -0.0006 0.0006 0.0016 0.0016 -0.0012 -0.0009 0.0007 0.0000 30 FE2 1s -0.0175 0.0196 0.0208 0.0277 0.0092 0.0137 -0.0052 -0.0182 -0.0089 0.0056 31 FE2 1s -0.0390 0.0405 0.0448 0.0643 0.0298 0.0429 -0.0216 -0.0454 -0.0110 0.0129 32 FE2 1s -0.0460 0.0662 0.0622 0.0627 -0.0193 -0.0235 0.0338 -0.0288 -0.0657 0.0142 33 FE2 1s 0.2934 -0.2772 -0.3239 0.0898 1.2623 1.7913 -1.2975 -0.9708 1.4002 -0.1272 34 FE2 1s 0.8096 -4.7306 -6.3845 -5.4094 -5.8003 3.9742 -2.9402 -4.0842 -2.4968 2.1922 35 FE2 1s 0.4235 -0.5069 -0.3716 -0.5827 -0.6971 0.2837 -0.2463 -0.5565 -0.0001 0.1290 36 FE2 2px 0.0014 -0.0108 -0.0005 0.0166 -0.0018 -0.0015 0.0005 -0.0033 -0.0033 -0.0025 37 FE2 2px 0.0105 -0.0798 -0.0040 0.1227 -0.0136 -0.0108 0.0036 -0.0242 -0.0249 -0.0188 38 FE2 2px -0.0101 -0.0532 -0.0037 0.0664 -0.0152 -0.0068 -0.0071 -0.0119 -0.0122 -0.0408 39 FE2 2px 0.2496 1.2777 -0.2034 -1.3149 0.1820 0.1551 0.0265 0.1988 0.1852 0.7544 40 FE2 2px 0.9955 0.1027 -0.3872 0.5000 -0.0247 0.5088 0.8283 -0.0516 -0.0477 -0.0599 41 FE2 2pz -0.0005 -0.0002 -0.0014 0.0038 0.0118 0.0096 -0.0062 0.0042 0.0038 -0.0022 42 FE2 2pz -0.0037 -0.0013 -0.0101 0.0284 0.0875 0.0712 -0.0459 0.0313 0.0281 -0.0164 43 FE2 2pz -0.0100 0.0381 0.0360 0.0555 0.0707 0.0253 -0.0077 0.0182 -0.0021 -0.0075 44 FE2 2pz 0.2311 -0.6061 -0.4241 -0.8823 -1.3506 0.2608 -0.3798 -1.5375 0.6019 0.2644 45 FE2 2pz 0.6153 -1.5067 -1.6787 -1.7177 -1.9370 1.1161 -0.8715 -1.2534 -0.4603 0.5520 46 FE2 3d0 -0.0106 0.0218 0.0052 0.0213 0.0461 0.0100 0.0052 -0.0507 -0.0057 0.0037 47 FE2 3d0 0.0172 0.0267 0.0208 0.0199 0.0148 0.0435 -0.0134 -0.0542 -0.0017 0.0053 48 FE2 3d0 0.1064 -1.1122 -0.4576 -1.0198 -1.2761 -0.2363 -0.4419 0.6250 1.1972 -0.1734 49 FE2 3d1+ -0.0150 0.0126 0.0162 -0.0437 0.0155 0.0043 -0.0067 -0.0155 -0.0481 0.0331 50 FE2 3d1+ 0.0017 -0.0368 -0.0145 0.0461 -0.0070 0.0048 -0.0035 -0.0208 -0.0502 0.0066 51 FE2 3d1+ 0.3543 0.2686 0.0849 0.1416 0.0739 -0.2974 -0.0836 0.5264 1.3758 0.3873 52 FE2 3d2+ 0.0021 0.0242 0.0114 -0.0117 0.0035 -0.0257 -0.0227 0.0241 0.0867 -0.0243 53 FE2 3d2+ 0.0216 0.0070 -0.0078 0.0324 -0.0109 -0.0304 -0.0263 0.0253 0.0575 0.0333 54 FE2 3d2+ -0.1349 -0.3818 -0.1809 -0.1136 0.0201 0.7434 0.7445 -0.6121 -1.9508 0.4737 55 FE2 4f0 0.0006 0.0006 0.0009 0.0011 -0.0004 -0.0006 0.0008 0.0007 -0.0012 0.0002 56 FE2 4f1+ -0.0002 -0.0001 -0.0009 0.0016 -0.0010 0.0001 0.0000 -0.0004 0.0003 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0010 0.0014 -0.0008 0.0003 -0.0004 -0.0006 -0.0012 -0.0028 58 FE2 4f3+ 0.0001 0.0011 0.0007 0.0019 0.0021 0.0019 -0.0013 -0.0003 0.0011 -0.0003 59 H1 1s -0.0080 0.0026 -0.0020 -0.0252 -0.0873 -0.0246 0.0315 0.0302 -0.0002 -0.1565 60 H1 1s 0.0700 0.0220 0.0644 -0.2748 -0.8155 -0.2476 0.4988 0.0949 -0.1533 -2.1617 61 H23 1s 0.0646 -0.0207 0.0345 -0.0401 -0.1109 -0.0839 0.0292 0.0635 -0.0538 0.1689 62 H23 1s 0.4375 -0.0698 0.3682 -0.2869 -0.9431 -1.1238 0.3610 0.3223 -0.3104 2.1993 63 O1 1s 0.0086 0.0041 0.0229 -0.0454 -0.0759 -0.0163 0.0555 -0.0061 0.0202 -0.0234 64 O1 1s 0.0069 -0.0911 -0.1486 0.5065 0.4126 0.1438 -0.5876 -0.0631 -0.0459 0.1864 65 O1 2px 0.0553 0.0156 0.0444 -0.0425 -0.0030 -0.0179 0.0018 0.0049 0.0412 0.2177 66 O1 2px 0.1004 -0.0091 0.0455 -0.1311 0.0685 -0.0439 0.0117 0.1253 0.1499 0.7121 67 O1 2px -0.3167 -0.3014 -0.4259 0.5337 0.6585 0.4843 -0.8703 0.2644 0.5081 1.7398 68 O1 2pz -0.0553 -0.0056 0.0370 -0.0775 0.0786 -0.0842 -0.0243 0.0278 -0.0267 0.0008 69 O1 2pz -0.0983 0.0104 0.1772 -0.1463 0.1744 -0.1968 -0.0592 0.0805 -0.0715 0.0220 70 O1 2pz 0.8827 0.7727 -3.0060 -0.3440 -0.8649 1.4262 0.3453 -0.6356 -1.7363 0.8851 71 O1 3d0 -0.0001 -0.0005 0.0010 -0.0019 0.0080 0.0142 -0.0017 -0.0034 -0.0066 0.0068 72 O1 3d1+ 0.0009 0.0063 -0.0144 -0.0042 0.0026 -0.0032 -0.0010 -0.0020 0.0000 -0.0007 73 O1 3d2+ 0.0018 -0.0007 0.0004 -0.0021 -0.0079 0.0020 -0.0019 0.0053 -0.0049 -0.0160 74 O23 1s 0.0635 0.0055 0.0644 -0.0077 -0.1204 -0.0977 0.0167 -0.0623 -0.0386 0.0346 75 O23 1s -0.2574 0.0467 -0.1649 -0.0897 0.8093 1.0211 -0.1614 0.2618 0.2708 -0.2594 76 O23 2px 0.0672 0.0100 0.0289 -0.0099 0.1132 0.0280 -0.0274 -0.0416 -0.1870 0.0598 77 O23 2px 0.1835 0.0560 0.1494 -0.0798 0.2103 0.1067 0.0057 -0.1566 -0.4422 0.1920 78 O23 2px -1.4444 -0.9345 -0.4701 0.7362 -1.4767 -0.8968 0.2939 -0.7581 -1.4066 1.4185 79 O23 2py -0.0227 0.0213 -0.0268 0.0118 0.0785 -0.0067 0.0082 0.1025 0.1486 0.2041 80 O23 2py 0.0525 0.1353 0.0939 0.0520 0.1153 -0.0707 0.0329 0.1283 0.4639 0.6895 81 O23 2py 0.8061 0.5741 0.6320 -0.6093 -0.9120 -1.8097 0.7621 -0.1464 0.8650 1.3233 82 O23 2pz 0.0544 0.0013 -0.1201 0.0792 0.0554 -0.0481 0.1409 0.0770 -0.0065 -0.0320 83 O23 2pz 0.1492 0.0929 -0.1451 0.2311 0.0646 -0.0862 0.3089 0.2024 -0.0446 -0.0864 84 O23 2pz -1.6484 -2.4972 -1.2302 -1.8044 -0.2672 0.8070 -1.5524 -0.5113 -1.2742 0.4960 85 O23 3d2- 0.0074 -0.0020 0.0030 -0.0114 -0.0098 0.0035 0.0024 0.0200 0.0093 0.0150 86 O23 3d1- 0.0062 0.0140 0.0079 0.0017 -0.0107 0.0019 -0.0115 0.0038 -0.0007 -0.0027 87 O23 3d0 -0.0003 0.0016 -0.0003 0.0106 0.0122 0.0139 -0.0163 -0.0034 0.0149 -0.0087 88 O23 3d1+ 0.0061 0.0004 0.0032 0.0081 -0.0070 0.0092 0.0080 0.0015 -0.0063 0.0019 89 O23 3d2+ 0.0005 0.0081 0.0030 -0.0097 0.0104 0.0037 0.0095 -0.0005 0.0182 -0.0089 90 N12 1s -0.0005 -0.0130 -0.0546 -0.0211 0.0288 -0.0487 -0.0308 -0.0281 -0.0158 0.0038 91 N12 2px 0.1421 -0.1891 0.1212 0.0455 0.0042 -0.0474 -0.0782 0.0307 0.0141 -0.0416 92 N12 2px 0.5725 -0.8592 0.4675 0.1247 -0.0557 -0.0408 -0.2974 0.5105 0.2039 -0.1420 93 N12 2py 0.0972 0.0682 0.0599 -0.0102 -0.0565 0.0842 -0.0192 0.0737 -0.0711 0.0343 94 N12 2py 0.1863 0.0655 0.1361 -0.1931 -0.4376 0.9566 0.0684 0.9414 -0.6054 0.0343 95 N12 2pz -0.1207 0.0533 0.0073 0.0456 -0.1275 0.0554 0.0025 -0.1557 0.0393 0.0871 96 N12 2pz -0.3191 0.1799 0.2242 0.0947 -0.7743 0.8259 0.0870 -1.5062 0.9208 0.3773 97 N3 1s -0.0048 -0.0202 -0.0271 -0.0065 0.0074 0.0190 0.0554 -0.0044 0.0142 0.0016 98 N3 2px 0.1500 -0.0867 -0.0347 -0.0430 0.0694 -0.0550 0.0069 -0.0516 0.0239 -0.0094 99 N3 2px 0.4575 -0.3796 0.0189 -0.2076 0.4511 -0.2258 0.4807 -0.5457 0.4800 -0.1625 100 N3 2pz 0.0766 0.0064 0.0736 -0.0401 -0.0047 0.0052 -0.0537 -0.0937 0.0237 -0.0593 101 N3 2pz 0.2695 0.0411 0.2961 -0.1156 -0.1317 -0.0220 -0.6794 -0.7146 0.1203 -0.1300 102 N45 1s 0.0097 0.0058 0.0293 0.0623 -0.0001 -0.0169 0.0389 -0.0139 -0.0032 0.0155 103 N45 2px 0.1042 0.0462 -0.1347 0.0306 -0.0471 -0.0032 -0.0537 0.0545 0.0986 -0.0502 104 N45 2px 0.4624 0.3856 -0.5931 0.2308 -0.1919 -0.2131 -0.4933 0.6422 1.2041 -0.3976 105 N45 2py 0.0151 -0.0917 -0.0209 -0.1383 0.0176 0.0560 -0.0210 0.0397 0.0023 0.0217 106 N45 2py -0.1681 -0.3980 -0.0424 -0.9202 0.2603 0.4979 -0.0990 0.2978 -0.5443 0.0402 107 N45 2pz 0.0398 -0.0173 -0.0544 -0.0068 -0.0261 0.0551 -0.0097 0.0251 -0.0408 -0.0409 108 N45 2pz 0.2373 -0.7885 -0.6559 -0.2815 -0.7231 0.2947 -0.0701 0.0916 -0.1163 -0.0925 109 N6 1s -0.0208 0.0361 0.0244 -0.0288 0.0033 -0.0188 -0.0106 -0.0046 0.0022 -0.0147 110 N6 2px 0.0209 0.0716 0.0327 0.0064 0.0158 -0.0109 0.0256 -0.0205 -0.0407 0.0260 111 N6 2px 0.0504 0.5179 0.1546 -0.3053 0.0442 -0.0225 0.1689 -0.3739 -0.3990 0.0219 112 N6 2pz -0.0983 -0.0446 -0.0115 -0.0255 -0.0301 -0.0113 -0.0505 0.0419 0.0329 0.0647 113 N6 2pz -0.4114 -0.1999 -0.1267 -0.6008 -0.3423 -0.1690 -0.4315 0.3115 0.6089 0.1361 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2629 0.2803 0.3064 0.3460 0.3708 0.3827 0.6473 0.7139 0.7866 0.7969 1 FE1 1s -0.0036 0.0020 0.0186 -0.0123 0.0874 0.0431 0.0326 -0.0031 0.0021 -0.0076 2 FE1 1s -0.0023 -0.0016 0.0391 -0.0217 0.1582 0.0767 0.0963 -0.0073 -0.0038 -0.0045 3 FE1 1s -0.0334 0.0307 0.0575 -0.0568 0.3880 0.1964 -0.0034 -0.0082 0.0490 -0.0765 4 FE1 1s 0.4402 -0.3931 0.0281 0.3470 -2.4408 -1.9726 0.3668 0.0456 -0.9082 -0.2838 5 FE1 1s -2.2151 3.2578 0.8337 1.9619 -4.9286 12.1591 2.0026 -0.3008 3.8659 2.3821 6 FE1 1s -0.0648 0.1913 -0.3122 0.1868 -0.3923 0.7166 -0.0597 -0.0381 0.0642 -0.0069 7 FE1 2px 0.0012 -0.0010 0.0001 -0.0178 -0.0032 0.0039 0.0022 0.0038 -0.0126 0.0074 8 FE1 2px 0.0087 -0.0072 0.0004 -0.1301 -0.0238 0.0285 0.0163 0.0285 -0.0943 0.0557 9 FE1 2px 0.0349 -0.0012 0.0017 -0.1385 -0.0260 0.0213 -0.0081 -0.0160 0.0587 -0.0382 10 FE1 2px -1.0444 -0.6764 -0.0763 2.2113 0.4373 -0.3417 0.0737 0.3678 -0.2460 0.1646 11 FE1 2px 0.0982 0.4446 -0.0466 1.0551 0.2621 -0.5393 -0.1124 -0.3346 0.3696 -0.2217 12 FE1 2pz -0.0015 0.0015 -0.0036 0.0026 -0.0172 0.0034 0.0126 -0.0007 -0.0089 -0.0039 13 FE1 2pz -0.0108 0.0108 -0.0266 0.0193 -0.1255 0.0251 0.0938 -0.0050 -0.0664 -0.0291 14 FE1 2pz -0.0098 0.0101 -0.0419 0.0307 -0.1705 -0.0254 -0.0665 0.0076 0.0472 0.0751 15 FE1 2pz 0.0152 -0.0704 1.4674 -0.6015 3.2703 0.7033 0.4874 -0.0916 0.3753 -0.2080 16 FE1 2pz 0.3943 -0.7178 0.1424 -0.5514 1.2166 -2.8214 -0.5333 0.1118 -0.6996 -0.5447 17 FE1 3d0 -0.0069 0.0227 -0.0585 0.0253 -0.0596 0.0586 -0.1459 0.0160 0.1439 0.2923 18 FE1 3d0 0.0002 0.0203 -0.0864 0.0037 0.0172 0.0263 0.2009 -0.0213 -0.2027 -0.4308 19 FE1 3d0 0.3963 -0.9003 -0.6168 -0.2243 -0.7627 -3.0526 -1.2784 0.2372 -0.9526 0.3098 20 FE1 3d1+ 0.0848 0.0065 0.0047 0.0124 -0.0021 0.0037 -0.0111 -0.0232 0.1354 -0.1157 21 FE1 3d1+ 0.0863 -0.0112 0.0008 0.0526 0.0156 -0.0158 0.0555 0.0843 -0.4275 0.3049 22 FE1 3d1+ -1.5952 1.0296 -0.0949 -2.3201 -0.2497 -0.1405 -0.1299 -0.5011 0.6885 -0.4275 23 FE1 3d2+ 0.0656 -0.0757 -0.0036 -0.0052 -0.0101 -0.0004 0.0011 0.0530 -0.0218 -0.0028 24 FE1 3d2+ 0.0964 -0.0896 0.0053 -0.0058 -0.0126 0.0375 -0.0249 -0.1079 0.1613 -0.0553 25 FE1 3d2+ -2.1343 2.0900 -0.0163 0.6050 0.3691 -0.5479 0.0386 -0.2977 -0.1514 -0.0237 26 FE1 4f0 0.0003 -0.0006 -0.0027 -0.0007 0.0023 -0.0009 -0.0036 0.0005 0.0017 0.0041 27 FE1 4f1+ -0.0002 0.0005 -0.0003 -0.0032 -0.0004 -0.0007 -0.0005 0.0007 0.0014 -0.0017 28 FE1 4f2+ -0.0003 0.0012 0.0001 0.0039 0.0010 -0.0004 0.0003 0.0006 -0.0007 0.0001 29 FE1 4f3+ 0.0010 -0.0007 0.0007 -0.0004 0.0033 0.0002 0.0004 -0.0001 -0.0005 -0.0011 30 FE2 1s 0.0061 0.0015 -0.0952 -0.0001 0.0007 -0.0235 0.0110 0.0016 -0.0040 0.0029 31 FE2 1s 0.0115 0.0052 -0.2009 -0.0024 0.0050 -0.0626 0.0729 0.0032 0.0239 0.0380 32 FE2 1s 0.0261 -0.0049 -0.3311 0.0081 -0.0141 -0.0310 -0.1800 0.0072 -0.1603 -0.1248 33 FE2 1s -0.1621 0.2585 2.5950 0.1290 -0.2449 0.8803 1.8413 -0.1735 1.0086 0.1979 34 FE2 1s 1.9881 -3.2078 -0.7105 -2.0573 4.8253 -12.0780 -2.4119 0.3477 -3.9507 -2.3448 35 FE2 1s 0.0901 -0.1888 0.0797 -0.1891 0.6230 -0.6783 -0.1491 0.0396 -0.0549 -0.0095 36 FE2 2px -0.0103 -0.0109 -0.0006 0.0125 0.0028 -0.0011 -0.0001 -0.0187 -0.0036 0.0018 37 FE2 2px -0.0765 -0.0815 -0.0041 0.0934 0.0207 -0.0085 -0.0006 -0.1420 -0.0277 0.0138 38 FE2 2px -0.0481 -0.0366 -0.0012 0.0625 0.0107 -0.0047 0.0019 0.0958 0.0170 -0.0103 39 FE2 2px 0.7496 0.2869 0.0233 -1.9264 -0.4249 0.3420 -0.0620 -0.4251 0.2072 -0.0997 40 FE2 2px 0.8195 0.7945 0.0426 -0.6729 -0.0983 -0.0511 0.0390 0.6460 -0.0994 0.1064 41 FE2 2pz -0.0002 0.0025 -0.0120 0.0027 -0.0038 0.0155 -0.0238 0.0009 -0.0073 -0.0008 42 FE2 2pz -0.0014 0.0189 -0.0891 0.0204 -0.0283 0.1158 -0.1799 0.0065 -0.0555 -0.0059 43 FE2 2pz 0.0067 0.0083 -0.1420 0.0112 -0.0325 0.0018 0.0937 -0.0046 0.0073 -0.0265 44 FE2 2pz -0.1101 -0.0868 3.1147 -0.3894 1.4981 -0.2766 0.4471 -0.0700 0.2904 -0.1920 45 FE2 2pz 0.4844 -0.7878 -0.0798 -0.5446 1.5256 -2.8825 -0.0973 0.0672 -0.3356 -0.0838 46 FE2 3d0 0.0133 -0.0197 0.0731 -0.0209 0.1232 -0.0883 -0.1330 0.0253 0.1900 0.3368 47 FE2 3d0 0.0137 -0.0048 -0.0718 0.0044 -0.0093 0.0652 0.2542 -0.0528 -0.4189 -0.7310 48 FE2 3d0 -0.7119 0.7926 1.8856 0.1178 -0.3994 3.0074 0.4671 -0.0892 1.7626 1.4641 49 FE2 3d1+ 0.0096 -0.0506 0.0050 -0.0143 -0.0109 0.0385 -0.0039 -0.1967 -0.0823 0.1383 50 FE2 3d1+ -0.0219 -0.0275 0.0014 0.0415 0.0046 0.0128 0.0151 0.6541 0.2338 -0.3175 51 FE2 3d1+ -0.2953 1.6477 -0.1363 -1.7772 -0.0593 -0.7275 -0.0883 -1.0654 -0.1246 0.2348 52 FE2 3d2+ -0.0425 -0.0165 -0.0151 -0.0130 0.0130 -0.0705 -0.0108 -0.0464 0.0847 -0.1876 53 FE2 3d2+ -0.0440 0.0055 0.0016 0.0087 -0.0136 0.0669 0.0273 0.2465 -0.1581 0.3925 54 FE2 3d2+ 1.7498 0.2521 0.2578 0.0077 -0.2230 0.8290 0.0270 -0.0775 -0.0083 -0.3054 55 FE2 4f0 0.0004 -0.0001 -0.0002 0.0002 -0.0039 -0.0033 0.0008 -0.0002 -0.0037 -0.0038 56 FE2 4f1+ 0.0001 -0.0018 0.0001 0.0025 0.0005 -0.0009 0.0000 0.0020 0.0008 -0.0009 57 FE2 4f2+ -0.0024 -0.0025 -0.0003 0.0018 0.0002 0.0002 0.0000 0.0015 -0.0004 0.0005 58 FE2 4f3+ -0.0002 0.0004 -0.0028 0.0002 -0.0002 0.0008 0.0004 -0.0003 0.0001 0.0000 59 H1 1s 0.0545 0.0228 -0.0392 -0.0133 0.0104 -0.0172 0.0796 0.0743 0.0605 -0.1554 60 H1 1s 0.8175 0.7481 -1.0305 0.0125 1.0227 0.1809 -0.3401 -0.0826 -0.0586 0.2769 61 H23 1s -0.0574 -0.0285 -0.0735 -0.0051 0.0163 0.0638 0.1767 -0.0979 -0.1887 -0.0591 62 H23 1s -0.6940 -0.6986 -2.1536 -0.3865 1.8727 0.9545 -0.7044 0.1486 0.2464 0.0976 63 O1 1s 0.0400 0.0556 0.0087 0.0389 -0.0191 -0.0319 -0.0192 0.0151 0.0121 0.0028 64 O1 1s -0.5026 -0.8942 0.0801 -0.4408 -0.1065 0.1746 -0.0231 0.1497 0.1145 -0.1924 65 O1 2px -0.0536 -0.0616 0.1512 0.0100 -0.1740 -0.0763 0.0739 0.0504 0.0331 -0.0691 66 O1 2px -0.1441 -0.1106 0.4724 0.1270 -0.4899 -0.1652 0.0077 0.0798 0.1068 0.0399 67 O1 2px -1.2199 -1.9343 1.0018 -0.4871 -1.1688 0.1365 0.2595 0.0531 0.0836 0.0978 68 O1 2pz 0.0872 0.0247 0.1114 -0.1582 0.0619 0.0394 0.0136 0.0531 -0.0221 0.0335 69 O1 2pz 0.2422 0.0748 0.2527 -0.5170 0.1440 0.0326 0.0562 0.0389 0.0576 -0.0004 70 O1 2pz 2.2585 -1.5400 -0.7975 -0.7426 0.1918 -2.4777 -0.8187 0.6180 -1.6304 -0.7021 71 O1 3d0 -0.0037 0.0076 0.0027 0.0033 0.0052 0.0052 -0.0232 -0.0008 0.0128 0.0460 72 O1 3d1+ -0.0002 0.0024 0.0102 -0.0088 0.0134 -0.0005 0.0093 0.0229 -0.0019 0.0060 73 O1 3d2+ -0.0010 -0.0046 0.0029 -0.0061 -0.0089 -0.0024 0.0224 0.0173 0.0098 -0.0475 74 O23 1s -0.0427 -0.0580 0.0042 -0.0257 -0.0596 -0.0353 -0.0385 -0.0078 -0.0050 0.0248 75 O23 1s 0.5244 0.8788 0.2861 0.4235 0.1235 -0.1779 0.0062 -0.1536 -0.2858 -0.1008 76 O23 2px -0.1126 -0.0153 -0.1579 -0.0527 0.1644 0.1180 -0.0621 -0.0881 -0.1372 0.1719 77 O23 2px -0.2399 0.0773 -0.4708 -0.0834 0.4902 0.2551 -0.0226 0.1489 0.2063 -0.2761 78 O23 2px -1.3334 -0.6121 -0.9583 -0.4772 0.7674 1.2446 -0.2103 -0.2684 -0.2665 -0.2108 79 O23 2py 0.0325 -0.0436 -0.2764 -0.0233 0.2950 0.1202 -0.1595 0.1235 0.1689 -0.0971 80 O23 2py 0.0920 -0.1250 -0.8417 -0.0096 0.8654 0.3206 -0.0198 -0.0102 -0.1159 -0.0628 81 O23 2py -0.5137 -1.7890 -2.0397 -0.6286 1.5573 0.6095 -0.4612 0.2182 0.0876 -0.1532 82 O23 2pz -0.0935 -0.0516 0.2198 0.1149 0.2108 0.0276 0.0232 -0.0512 0.0407 -0.0175 83 O23 2pz -0.2594 -0.1555 0.5010 0.3739 0.5355 -0.0480 0.1097 -0.0402 0.1210 0.0022 84 O23 2pz -0.4167 -1.1177 -2.1469 -0.3358 1.4907 -7.6448 -1.8001 -0.2836 -2.7864 -1.6250 85 O23 3d2- 0.0080 0.0090 0.0053 0.0113 -0.0101 -0.0095 0.0405 -0.0101 -0.0318 -0.0531 86 O23 3d1- -0.0077 0.0131 -0.0170 -0.0079 -0.0280 0.0038 -0.0100 0.0377 -0.0260 0.0053 87 O23 3d0 0.0063 -0.0077 0.0015 -0.0031 0.0105 -0.0067 -0.0486 0.0088 0.0419 0.0524 88 O23 3d1+ 0.0120 -0.0096 -0.0074 0.0142 -0.0173 0.0154 -0.0084 -0.0144 -0.0026 0.0130 89 O23 3d2+ 0.0136 0.0107 -0.0048 0.0083 0.0113 -0.0141 -0.0267 0.0307 0.0564 -0.0254 90 N12 1s 0.0121 0.0190 -0.0051 0.0494 -0.0083 -0.0175 0.0542 0.0180 -0.0902 0.0330 91 N12 2px 0.0819 -0.0654 -0.0181 0.0523 -0.0440 -0.0788 -0.2169 0.0038 0.1297 0.0065 92 N12 2px 1.1303 -1.2323 0.1146 -0.1279 0.1871 -0.2045 0.1716 0.2907 -0.6903 0.2752 93 N12 2py -0.0460 0.0517 -0.0342 0.0405 -0.0893 -0.1579 -0.4397 -0.0960 0.5105 -0.1711 94 N12 2py -1.0790 0.3749 0.1497 -0.2768 0.5460 -0.8888 0.1829 0.0886 -0.7670 0.1501 95 N12 2pz 0.0700 0.0184 -0.0265 0.0869 -0.0607 -0.0448 -0.2250 -0.0937 0.3141 -0.1492 96 N12 2pz 0.3649 -0.2515 -0.0123 0.4397 0.2921 0.7758 0.7900 0.1426 -0.5624 0.0810 97 N3 1s -0.0084 -0.0233 -0.0055 -0.0455 -0.0219 0.0019 0.0074 -0.0226 0.0543 -0.0369 98 N3 2px -0.0242 0.0364 0.0186 0.0196 0.0452 0.0744 0.1324 -0.0747 0.1355 -0.1275 99 N3 2px -0.6446 0.2703 -0.1324 0.0623 -0.1666 0.3553 0.1178 0.1253 -0.2107 0.2568 100 N3 2pz -0.0567 -0.0108 -0.0374 -0.0767 -0.0428 -0.0885 -0.1034 0.1546 -0.2956 0.1998 101 N3 2pz -0.2917 0.5776 -0.0061 -0.2634 0.1787 0.2574 0.3333 -0.3597 0.5447 -0.4680 102 N45 1s 0.0186 0.0425 0.0231 -0.0280 0.0003 -0.0197 0.0763 -0.0884 0.0336 0.0339 103 N45 2px -0.0308 0.0314 0.0843 -0.0425 -0.0226 0.1330 -0.3123 0.0147 -0.1505 -0.0576 104 N45 2px -0.7846 0.0480 -0.2378 -0.1915 -0.2214 0.1564 0.3682 -0.7278 0.3477 0.4583 105 N45 2py 0.0243 0.0491 0.1645 0.0272 -0.0268 0.2713 -0.5322 0.4885 -0.1871 -0.2255 106 N45 2py 0.4448 -0.1444 -0.1185 0.2701 -0.5580 1.2889 0.6972 -0.5381 0.7307 0.5132 107 N45 2pz -0.0093 -0.0805 -0.1020 0.0034 -0.0153 -0.0300 0.2918 -0.3168 0.1838 0.1505 108 N45 2pz 0.0424 0.0195 0.5733 0.3316 -0.1965 0.9937 -0.6627 0.6712 -0.0656 -0.0303 109 N6 1s -0.0229 -0.0391 0.0108 0.0256 0.0018 0.0034 0.0421 0.0829 0.0350 0.0094 110 N6 2px 0.0495 0.0134 -0.0853 -0.0253 -0.0035 -0.0870 0.3356 0.4048 0.2288 0.0628 111 N6 2px 0.2690 -0.5109 0.1418 -0.0588 0.1997 -0.3231 -0.4277 -0.7458 -0.4815 -0.3359 112 N6 2pz 0.0013 0.0879 -0.0481 -0.0298 -0.0041 -0.0359 0.1552 0.2978 0.1014 0.0830 113 N6 2pz -0.3677 0.2986 0.2210 -0.3339 -0.0990 0.2171 -0.3937 -0.6639 -0.1120 0.0458 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8312 0.8897 0.9926 1.0881 1.1533 1.1770 1.2101 1.2139 1.2466 1.2708 1 FE1 1s 0.0018 0.0014 -0.0019 -0.0019 0.0153 -0.0033 -0.0077 -0.0401 0.0004 -0.0200 2 FE1 1s -0.0513 -0.0323 -0.0112 -0.0061 0.0391 -0.0056 -0.0167 -0.0993 -0.0020 -0.0469 3 FE1 1s 0.2519 0.1637 0.0242 0.0013 0.0428 -0.0146 -0.0310 -0.1042 0.0145 -0.0662 4 FE1 1s -1.3598 -1.2167 -0.1451 0.0192 -0.9678 -0.0941 0.2710 0.9241 0.0065 0.1974 5 FE1 1s 2.8758 4.0116 0.4279 0.0098 -1.1454 -0.0628 -0.0153 1.8750 0.2250 1.5109 6 FE1 1s -0.1034 -0.0582 0.0070 -0.0123 0.1505 -0.1312 -0.0126 -0.1737 -0.0305 0.1291 7 FE1 2px -0.0035 0.0124 0.0008 0.0029 0.0013 -0.0007 0.0054 -0.0015 0.0000 0.0046 8 FE1 2px -0.0262 0.0932 0.0058 0.0221 0.0100 -0.0053 0.0410 -0.0114 -0.0002 0.0353 9 FE1 2px 0.0013 -0.0449 -0.0006 -0.0098 -0.0013 -0.0099 -0.0251 0.0113 0.0065 -0.0292 10 FE1 2px 0.1479 -0.1083 -0.2090 0.1227 -0.1087 0.3048 -0.1890 -0.1009 0.1137 -0.0353 11 FE1 2px 0.1451 -0.4377 0.1355 0.0130 0.0605 -0.2329 0.2125 0.1203 -0.2387 0.0594 12 FE1 2pz -0.0153 -0.0122 -0.0021 -0.0001 -0.0009 0.0039 0.0018 0.0036 -0.0023 0.0014 13 FE1 2pz -0.1147 -0.0916 -0.0156 -0.0011 -0.0064 0.0296 0.0133 0.0274 -0.0174 0.0103 14 FE1 2pz -0.0082 0.0224 0.0057 0.0020 -0.0136 -0.0079 0.0053 0.0500 0.0092 0.0302 15 FE1 2pz 0.8219 0.5330 0.0712 -0.0330 0.7800 -0.1477 -0.2881 -1.3946 0.0336 -0.6097 16 FE1 2pz 0.1847 -0.2171 -0.0332 0.0224 0.0904 0.2019 -0.0465 -0.2520 -0.0783 -0.2925 17 FE1 3d0 -0.2071 -0.0337 -0.0038 -0.0066 0.0176 -0.0754 -0.0682 -0.3550 -0.0031 -0.1493 18 FE1 3d0 0.3312 0.0649 0.0079 0.0170 -0.1403 0.1510 0.1681 0.8737 0.0089 0.3762 19 FE1 3d0 -1.5105 -1.0960 -0.1614 0.0155 0.2264 0.3700 -0.0422 -0.4447 -0.2147 -0.3044 20 FE1 3d1+ -0.0446 0.0233 -0.3040 -0.0837 -0.1000 0.2759 -0.0575 -0.0561 -0.1352 -0.0036 21 FE1 3d1+ 0.0525 0.0656 0.6257 0.1430 0.2264 -0.6205 0.0884 0.1283 0.3136 -0.0367 22 FE1 3d1+ -0.0414 -0.4301 -0.7701 -0.3053 0.0323 -0.0612 0.2587 0.0554 0.0580 -0.3092 23 FE1 3d2+ -0.0387 0.1123 -0.4061 -0.2357 0.0909 -0.2348 0.0419 0.0627 0.1363 -0.0799 24 FE1 3d2+ 0.1017 -0.2966 0.8518 0.5338 -0.2035 0.5223 -0.0734 -0.1345 -0.3444 0.2406 25 FE1 3d2+ -0.2206 0.2189 -1.1432 -0.6829 0.1240 -0.2811 0.1334 0.0659 0.5115 -0.6503 26 FE1 4f0 -0.0035 -0.0018 -0.0003 0.0001 -0.0024 0.0007 0.0015 0.0065 -0.0001 0.0023 27 FE1 4f1+ -0.0010 0.0007 -0.0008 0.0014 0.0005 -0.0013 0.0003 0.0000 -0.0002 -0.0005 28 FE1 4f2+ -0.0004 0.0014 -0.0018 0.0008 -0.0008 0.0026 0.0014 -0.0011 -0.0015 0.0013 29 FE1 4f3+ 0.0004 -0.0004 0.0002 0.0000 0.0003 -0.0012 -0.0003 -0.0030 0.0004 -0.0025 30 FE2 1s -0.0150 -0.0154 -0.0032 0.0009 -0.0089 0.0117 0.0126 0.0549 -0.0007 0.0195 31 FE2 1s -0.0326 -0.0286 -0.0083 0.0026 -0.0239 0.0344 0.0366 0.1627 0.0042 0.0445 32 FE2 1s -0.0653 -0.0874 -0.0084 0.0009 -0.0107 0.0142 0.0135 0.0443 -0.0316 0.0813 33 FE2 1s 1.0236 0.8326 0.1261 -0.0167 -0.4954 -0.6056 -0.1571 -0.6797 0.2481 -0.5040 34 FE2 1s -2.7555 -3.8151 -0.4379 0.0008 0.6952 -0.0404 -0.0467 -2.1338 -0.3583 -1.3995 35 FE2 1s 0.1091 0.0365 -0.0011 0.0096 0.0636 0.1864 0.0228 0.2365 0.0713 -0.1659 36 FE2 2px -0.0022 0.0069 -0.0063 0.0045 -0.0001 0.0017 0.0069 -0.0010 -0.0042 0.0046 37 FE2 2px -0.0164 0.0527 -0.0482 0.0346 -0.0007 0.0130 0.0532 -0.0074 -0.0326 0.0358 38 FE2 2px 0.0127 -0.0399 0.0274 -0.0534 -0.0030 -0.0022 -0.0463 0.0018 0.0366 -0.0248 39 FE2 2px -0.0903 0.0542 0.0890 0.5054 -0.0219 0.0864 -0.0513 -0.0398 0.1486 -0.0325 40 FE2 2px 0.1755 -0.2073 0.1777 -0.2862 0.0174 -0.0916 -0.1791 0.1221 -0.4806 -0.0763 41 FE2 2pz -0.0096 -0.0056 -0.0006 0.0001 -0.0031 -0.0002 0.0003 0.0016 0.0003 -0.0004 42 FE2 2pz -0.0732 -0.0428 -0.0043 0.0006 -0.0241 -0.0016 0.0024 0.0121 0.0020 -0.0035 43 FE2 2pz 0.0456 0.0157 0.0018 0.0010 -0.0075 0.0128 0.0158 0.0719 -0.0072 0.0500 44 FE2 2pz 0.6584 0.4084 0.0550 -0.0237 0.0827 -0.5062 -0.2889 -1.4825 0.1116 -0.7736 45 FE2 2pz -0.3701 -0.5440 -0.0573 0.0018 0.1598 0.1240 0.0273 -0.0464 0.1590 -0.6145 46 FE2 3d0 -0.1484 -0.0143 -0.0078 0.0050 -0.1497 0.0150 0.0459 0.2171 -0.0112 0.1143 47 FE2 3d0 0.3291 0.0071 0.0137 -0.0154 0.3489 -0.0859 -0.1361 -0.6817 0.0285 -0.3551 48 FE2 3d0 0.7782 1.3608 0.1462 -0.0072 -0.0371 -0.0986 -0.1071 -0.0561 -0.0813 0.6127 49 FE2 3d1+ 0.1612 -0.1771 0.0729 -0.3952 -0.0504 0.1122 -0.0119 -0.0401 0.0741 -0.0470 50 FE2 3d1+ -0.3336 0.3629 -0.1408 0.9669 0.1166 -0.2652 0.0149 0.1105 -0.2214 0.1234 51 FE2 3d1+ 0.3682 -0.6809 -0.2790 -0.2882 -0.0195 0.0651 0.5703 -0.1111 0.2967 -0.3477 52 FE2 3d2+ -0.2689 0.2680 0.2323 -0.2300 -0.0127 0.0241 -0.0931 -0.0016 0.0433 0.0028 53 FE2 3d2+ 0.6398 -0.6935 -0.5378 0.5557 0.0355 -0.0666 0.2355 0.0141 -0.1582 -0.0099 54 FE2 3d2+ -0.8235 1.3812 0.4935 -0.1452 -0.0282 0.0512 -0.8507 0.0556 -0.0195 0.0825 55 FE2 4f0 -0.0001 -0.0017 -0.0004 0.0006 -0.0023 0.0014 0.0022 0.0083 0.0000 0.0034 56 FE2 4f1+ 0.0000 -0.0008 -0.0016 -0.0036 -0.0008 0.0018 0.0005 -0.0006 -0.0018 -0.0027 57 FE2 4f2+ 0.0008 -0.0018 0.0016 -0.0033 0.0003 -0.0017 -0.0030 0.0010 0.0000 -0.0009 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0007 0.0012 0.0044 0.0005 0.0021 59 H1 1s 0.0279 -0.1212 -0.0949 0.2559 -0.7913 0.1045 -0.3197 -0.2346 0.6799 -0.3069 60 H1 1s 0.1162 -0.0650 0.3667 -0.7444 1.4977 -0.4104 0.6707 0.4976 -1.4489 0.6996 61 H23 1s 0.0428 0.1350 0.0725 -0.2367 -1.1584 -0.9012 0.3396 0.0881 -0.6074 0.1375 62 H23 1s -0.1594 0.1421 -0.3364 0.7141 2.0093 1.9624 -0.7250 -0.3390 1.1723 -0.2209 63 O1 1s -0.0041 -0.0149 -0.0345 0.1247 -0.0261 0.0630 -0.0161 -0.0300 0.0142 -0.0071 64 O1 1s 0.1083 -0.1032 0.0078 0.0356 -0.2113 -0.0149 -0.0594 -0.0815 0.2516 -0.0149 65 O1 2px -0.0290 0.0028 -0.0608 0.0276 0.2396 0.0327 0.0313 0.0867 -0.2822 0.0668 66 O1 2px -0.0400 -0.0164 -0.0991 0.3656 -0.2444 0.1646 0.0011 -0.1195 0.1089 -0.0069 67 O1 2px -0.1152 0.0715 -0.2723 0.7439 -0.9117 0.4760 -0.3909 -0.4575 0.9826 -0.3131 68 O1 2pz 0.0140 0.0011 -0.0944 0.0771 0.0127 -0.0700 0.0786 0.1196 0.0256 0.1794 69 O1 2pz 0.1230 0.1350 0.0143 0.1797 0.1393 -0.2157 -0.0556 -0.1782 0.0179 -0.3905 70 O1 2pz -1.5386 -0.8959 0.4684 0.1307 0.1319 0.2303 -0.3479 -0.5217 -0.2241 0.2921 71 O1 3d0 0.0028 -0.0176 0.0213 0.0111 0.0406 -0.0086 0.0205 0.0050 -0.0722 0.0310 72 O1 3d1+ 0.0173 0.0170 -0.0157 0.0503 0.0337 -0.0724 0.0122 -0.0175 0.0211 -0.0225 73 O1 3d2+ 0.0082 -0.0155 -0.0256 0.0521 -0.1110 0.0232 -0.0558 -0.0273 0.0840 -0.0417 74 O23 1s -0.0166 -0.0027 0.0348 -0.1235 0.0188 -0.0861 0.0151 0.0211 -0.0020 -0.0195 75 O23 1s 0.1541 0.1947 0.0003 -0.0260 -0.3551 -0.2214 0.0527 -0.0110 -0.2638 -0.0079 76 O23 2px 0.0926 -0.0284 0.1346 0.1055 -0.1833 -0.1969 -0.0343 0.0235 -0.0267 -0.0362 77 O23 2px -0.0239 -0.0080 -0.1908 0.0241 0.1112 0.2445 -0.0129 -0.0231 -0.1044 0.0973 78 O23 2px -0.6704 1.3869 -0.6659 0.1389 0.5125 0.7991 -0.5023 -0.2299 1.0567 -0.5364 79 O23 2py -0.0878 0.0757 -0.1494 -0.0213 -0.3574 -0.2104 0.0394 -0.0167 -0.2287 -0.0412 80 O23 2py 0.1740 0.0147 -0.0007 0.4026 0.2025 0.3898 0.0327 -0.0504 0.0378 0.1528 81 O23 2py 0.4914 -0.7349 0.0903 0.7531 0.9533 0.9996 -0.1513 -0.1103 0.5135 0.0603 82 O23 2pz -0.0331 -0.0031 0.0883 -0.0777 -0.0813 0.1187 -0.0200 0.2119 -0.0861 0.1873 83 O23 2pz 0.3101 0.1975 0.0296 -0.1786 0.0566 0.1470 -0.1165 -0.5790 0.1300 -0.4188 84 O23 2pz -2.4970 -3.7845 -1.0001 -0.1380 0.5196 -0.2034 0.5280 -0.8006 -0.2679 -0.9613 85 O23 3d2- -0.0012 0.0430 -0.0149 -0.0479 -0.1344 -0.1161 0.0470 0.0220 -0.0741 0.0196 86 O23 3d1- -0.0392 0.0038 0.0231 0.0603 0.0042 -0.0372 0.0226 0.0715 0.0080 0.0376 87 O23 3d0 -0.0461 0.0183 -0.0195 -0.0120 0.0588 0.0450 -0.0294 -0.0345 0.0627 -0.0269 88 O23 3d1+ 0.0101 -0.0289 -0.0816 -0.0014 0.0031 -0.0243 0.0228 0.0453 0.0106 0.0118 89 O23 3d2+ -0.0595 0.0385 -0.0728 0.0155 0.0806 0.0599 -0.0427 -0.0020 0.0239 -0.0153 90 N12 1s -0.0819 -0.0133 -0.0110 -0.0036 -0.0020 0.0120 -0.0012 0.0008 0.0044 -0.0043 91 N12 2px 0.2874 0.1222 0.1728 0.0846 0.1012 -0.2586 -0.2642 0.0271 0.0991 -0.1392 92 N12 2px -0.4350 -0.1493 0.2076 0.1141 0.0958 0.1060 0.1138 -0.1583 -0.1677 0.1508 93 N12 2py 0.5193 0.1260 -0.0627 -0.0828 0.0504 -0.0981 0.2167 -0.2082 -0.0938 0.1313 94 N12 2py -0.8383 -0.4254 -0.4127 -0.1608 0.2178 0.0402 -0.1137 -0.1452 0.2753 -0.4464 95 N12 2pz 0.2985 0.0589 0.1141 0.0270 -0.0835 -0.0724 -0.0323 0.3202 0.1176 -0.0334 96 N12 2pz -0.4980 -0.1009 0.0358 0.0145 -0.0222 -0.1113 -0.0166 -0.1401 0.0460 0.1467 97 N3 1s -0.0261 -0.0718 0.0027 0.0025 0.0069 -0.0189 0.0086 0.0103 -0.0018 0.0051 98 N3 2px -0.1310 -0.2720 -0.0932 -0.0254 -0.1151 0.2114 0.0926 0.0347 -0.2441 0.1363 99 N3 2px 0.2792 0.4531 -0.0974 -0.0828 0.0063 -0.2869 -0.0099 0.1507 0.3692 -0.1183 100 N3 2pz 0.1981 0.4364 -0.0662 0.0111 -0.1826 0.3975 -0.0391 -0.0845 -0.1917 0.0652 101 N3 2pz -0.2881 -0.7826 -0.0901 -0.0659 0.1216 -0.4511 0.1780 0.1562 0.1053 -0.0485 102 N45 1s 0.0132 0.0531 -0.0092 0.0172 0.0040 0.0011 0.0022 -0.0061 0.0184 -0.0048 103 N45 2px -0.0148 -0.1740 -0.0040 -0.0536 0.0093 -0.0686 -0.7281 0.4473 -0.5677 -0.6771 104 N45 2px 0.3314 0.0574 -0.0678 -0.0549 -0.0059 0.1257 0.8526 -0.2459 0.6141 0.7105 105 N45 2py -0.1278 -0.1723 0.1887 -0.2254 -0.0754 0.2556 0.6925 0.1551 0.2914 -0.2592 106 N45 2py 0.0491 1.0132 0.1342 0.1212 0.0308 -0.0142 -0.7413 0.1258 -0.1015 0.4501 107 N45 2pz 0.0194 0.2584 -0.0131 0.2218 0.0207 0.2424 0.4481 0.4972 0.1261 -0.8144 108 N45 2pz -0.1328 -0.0519 0.0803 -0.0964 0.0529 -0.2339 -0.4642 -0.4626 -0.4017 1.0397 109 N6 1s 0.0257 -0.0096 0.0140 -0.0175 0.0014 -0.0012 -0.0079 0.0033 -0.0100 -0.0068 110 N6 2px 0.1311 -0.0243 0.1904 -0.2289 -0.0095 -0.0014 0.1549 -0.1828 -0.2428 -0.2583 111 N6 2px -0.3752 0.0155 -0.0232 0.0807 -0.0331 0.0448 -0.1694 -0.0727 0.3409 0.1693 112 N6 2pz 0.1045 -0.0529 0.0282 -0.2205 0.0143 0.0671 -0.3616 0.2992 0.2838 0.2348 113 N6 2pz -0.1044 -0.0089 -0.0953 0.0931 0.0089 -0.0222 0.3677 -0.3383 -0.1199 -0.1127 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2768 1.2973 1.3204 1.3264 1.3828 1.4158 1.4448 1.4593 1.6348 2.1124 1 FE1 1s -0.0322 0.0034 0.0019 -0.0040 -0.0069 0.0000 -0.0034 -0.0008 0.0236 0.0338 2 FE1 1s -0.0819 0.0053 -0.0058 0.0089 -0.0257 -0.0038 -0.0386 -0.0049 0.0179 0.1421 3 FE1 1s -0.0766 0.0250 0.0553 -0.1008 0.0210 0.0191 0.1521 0.0122 0.2848 -0.1534 4 FE1 1s 0.1516 -0.1063 -0.3248 0.5607 -0.0450 -0.0603 -0.8263 -0.0599 -1.8177 0.5804 5 FE1 1s 2.3060 -0.3284 -0.0222 0.3259 0.5671 0.2305 4.7154 0.4618 0.4854 3.5505 6 FE1 1s 0.2417 -0.0458 -0.1449 0.2293 0.0618 0.0079 0.1836 0.0152 0.1173 0.3922 7 FE1 2px -0.0002 -0.0001 -0.0073 -0.0025 0.0084 0.0374 -0.0043 -0.0051 0.0001 0.0005 8 FE1 2px -0.0015 -0.0010 -0.0562 -0.0193 0.0643 0.2873 -0.0334 -0.0384 0.0011 0.0036 9 FE1 2px 0.0013 -0.0182 0.0713 0.0233 -0.0399 -0.2488 0.0322 -0.0145 -0.0010 -0.0044 10 FE1 2px 0.1015 0.1098 -0.3333 -0.0882 -0.0541 0.5792 -0.1491 1.1264 0.0145 0.0069 11 FE1 2px -0.1624 0.4057 0.1988 0.0796 -0.2528 0.1011 -0.0098 -0.2019 -0.0142 -0.0049 12 FE1 2pz -0.0009 -0.0001 0.0016 -0.0028 -0.0042 0.0016 0.0159 0.0004 0.0176 0.0108 13 FE1 2pz -0.0074 -0.0006 0.0123 -0.0213 -0.0319 0.0127 0.1228 0.0029 0.1365 0.0853 14 FE1 2pz 0.0591 -0.0088 -0.0212 0.0385 0.0295 -0.0092 -0.0741 0.0001 -0.2046 -0.0699 15 FE1 2pz -0.8002 0.1532 0.1777 -0.3720 -0.0112 0.0521 0.3182 0.0142 1.1686 -0.9430 16 FE1 2pz -0.4788 0.1323 0.3694 -0.6209 -0.1678 -0.0506 -0.9035 -0.0811 -0.2169 -1.1618 17 FE1 3d0 -0.2213 0.0365 0.0474 -0.0852 -0.0315 -0.0166 -0.2122 -0.0183 0.0882 -0.0314 18 FE1 3d0 0.5531 -0.0940 -0.1131 0.2099 0.0730 0.0404 0.5472 0.0471 -0.1819 0.1795 19 FE1 3d0 -0.5948 0.1585 0.4528 -0.7594 -0.2780 -0.0264 -0.8638 -0.0914 -1.0515 0.1600 20 FE1 3d1+ 0.0183 0.2110 -0.1593 -0.0313 0.2337 0.0468 -0.0217 -0.0242 0.0039 -0.0003 21 FE1 3d1+ -0.0199 -0.5243 0.4706 0.1426 -0.4670 -0.4386 0.0980 -0.0541 -0.0081 0.0006 22 FE1 3d1+ 0.2767 0.6583 0.1442 -0.0990 0.3634 -0.0037 -0.0266 -0.7067 -0.0089 -0.0116 23 FE1 3d2+ 0.0705 -0.0444 0.0082 -0.0653 -0.1451 -0.0133 0.0103 -0.0469 -0.0036 -0.0002 24 FE1 3d2+ -0.2020 0.1464 -0.0489 0.1339 0.3025 0.2568 -0.0566 0.2034 0.0080 0.0006 25 FE1 3d2+ 0.6052 0.6270 0.4174 0.0978 -0.1486 -0.3099 -0.0116 0.3205 -0.0006 -0.0035 26 FE1 4f0 0.0032 -0.0001 -0.0005 0.0003 0.0001 0.0016 0.0133 0.0007 0.0080 0.0085 27 FE1 4f1+ -0.0005 0.0004 0.0036 0.0033 -0.0031 -0.0124 0.0013 0.0034 0.0001 -0.0001 28 FE1 4f2+ -0.0008 -0.0003 0.0032 0.0024 0.0022 0.0122 -0.0022 0.0085 0.0003 0.0000 29 FE1 4f3+ -0.0035 0.0000 -0.0002 -0.0006 0.0010 0.0011 0.0090 0.0006 0.0066 0.0042 30 FE2 1s 0.0281 -0.0061 -0.0099 0.0169 -0.0024 -0.0009 -0.0068 -0.0018 0.0365 0.1720 31 FE2 1s 0.0656 -0.0167 -0.0324 0.0533 -0.0032 0.0005 0.0006 -0.0034 0.0788 0.6759 32 FE2 1s 0.1089 -0.0129 0.0057 -0.0003 -0.0239 -0.0175 -0.1202 -0.0121 0.1987 -0.5268 33 FE2 1s -0.6427 0.0606 -0.1809 0.2498 0.2672 0.0878 0.6936 0.0936 -1.4255 0.0024 34 FE2 1s -2.1293 0.3666 0.2826 -0.7332 -0.6398 -0.2380 -4.6599 -0.4668 -0.3219 -4.0861 35 FE2 1s -0.2817 0.0380 0.0827 -0.1370 -0.0383 -0.0072 -0.1967 -0.0147 0.0465 -0.2852 36 FE2 2px -0.0035 -0.0048 -0.0073 -0.0049 0.0058 0.0457 -0.0052 -0.0083 0.0006 -0.0013 37 FE2 2px -0.0274 -0.0372 -0.0564 -0.0379 0.0455 0.3572 -0.0407 -0.0658 0.0050 -0.0101 38 FE2 2px 0.0221 0.0468 0.0692 0.0488 -0.0451 -0.3473 0.0366 0.1231 -0.0045 0.0124 39 FE2 2px 0.1012 -0.1659 -0.1596 -0.1312 0.0993 0.3738 0.0443 -1.2722 -0.0134 -0.0086 40 FE2 2px -0.1152 -0.0923 0.0787 0.0867 0.1400 0.1811 -0.0420 0.1035 0.0082 -0.0085 41 FE2 2pz -0.0008 0.0002 0.0003 -0.0006 0.0016 0.0022 0.0210 0.0019 -0.0262 -0.1251 42 FE2 2pz -0.0062 0.0013 0.0020 -0.0049 0.0127 0.0173 0.1644 0.0147 -0.2067 -1.0062 43 FE2 2pz 0.0703 -0.0115 -0.0113 0.0233 -0.0127 -0.0159 -0.1360 -0.0136 0.2959 1.2705 44 FE2 2pz -0.9810 0.1646 0.0609 -0.2009 0.1254 0.0626 0.2513 0.0375 -1.0490 -1.6553 45 FE2 2pz -0.9499 0.1022 -0.0214 -0.0344 -0.0831 -0.0346 -0.9578 -0.0852 0.0062 -1.0502 46 FE2 3d0 0.1623 -0.0225 -0.0138 0.0300 0.0086 0.0127 0.1682 0.0115 0.0574 0.0153 47 FE2 3d0 -0.5042 0.0739 0.0469 -0.0999 -0.0253 -0.0338 -0.4967 -0.0345 -0.1227 -0.0854 48 FE2 3d0 1.0126 -0.1048 0.0601 -0.0075 0.1256 -0.0076 0.8746 0.0866 -0.8615 -0.1207 49 FE2 3d1+ 0.0574 0.0234 0.0489 0.0379 0.0126 -0.0399 0.0044 0.0115 -0.0002 0.0002 50 FE2 3d1+ -0.1505 -0.1273 -0.2110 -0.1580 -0.0029 0.3571 -0.0249 -0.2468 0.0005 -0.0011 51 FE2 3d1+ 0.2893 0.3356 -0.0437 -0.1914 0.1905 -0.0628 -0.0266 -0.7089 -0.0178 -0.0184 52 FE2 3d2+ 0.0207 -0.0359 -0.0378 -0.0076 -0.0589 -0.0120 0.0093 0.0412 -0.0009 0.0023 53 FE2 3d2+ -0.0698 0.0679 0.0756 -0.0100 0.2030 0.1984 -0.0435 -0.2564 0.0007 -0.0081 54 FE2 3d2+ -0.0261 -0.5849 0.2921 0.3993 -0.3406 -0.4120 0.1935 -0.1522 0.0128 0.0178 55 FE2 4f0 0.0049 -0.0005 -0.0003 0.0007 0.0014 0.0015 0.0164 0.0012 -0.0101 -0.0001 56 FE2 4f1+ 0.0011 0.0025 0.0035 0.0028 0.0017 -0.0145 0.0011 0.0035 0.0000 -0.0002 57 FE2 4f2+ 0.0011 0.0016 -0.0047 -0.0028 -0.0037 -0.0113 0.0004 0.0151 0.0001 0.0006 58 FE2 4f3+ 0.0023 -0.0004 -0.0013 0.0024 -0.0008 -0.0014 -0.0111 -0.0008 0.0082 0.0100 59 H1 1s 0.2571 -0.2156 0.0620 0.1000 -0.1743 -0.2392 0.0317 0.0602 0.2934 -0.0421 60 H1 1s -0.5928 0.4981 0.3428 -0.1816 0.3140 -0.6926 0.0785 0.0428 1.0471 -0.1367 61 H23 1s -0.4899 0.2395 -0.1259 -0.0201 0.2021 0.2500 -0.0830 -0.0699 0.5872 -0.0871 62 H23 1s 1.2167 -0.5205 0.0394 -0.4029 -0.6017 0.6620 0.1156 -0.0723 2.0859 -0.2529 63 O1 1s 0.0038 0.0080 -0.1214 -0.0404 0.0466 0.0602 -0.0452 0.0073 -0.2867 0.2635 64 O1 1s 0.0669 -0.1253 -0.0042 -0.0668 -0.0337 0.1794 -0.0665 -0.0143 -0.1952 0.4777 65 O1 2px -0.0528 0.1814 0.1128 0.0285 0.0840 -0.7131 0.0883 0.1063 0.5296 -0.0719 66 O1 2px -0.0182 -0.1063 -0.4956 -0.1197 0.1028 1.5487 -0.2118 -0.2385 -1.6267 0.1205 67 O1 2px 0.4838 -0.3581 -0.2739 -0.0675 -0.0967 0.1206 -0.0123 0.0338 -0.7884 0.0569 68 O1 2pz 0.1434 0.0808 -0.0635 0.1033 -0.2129 0.0587 -0.5806 0.7451 0.0084 -0.0497 69 O1 2pz -0.3569 -0.2942 0.2210 -0.2648 0.2361 -0.1223 1.0096 -1.4759 -0.0164 0.0316 70 O1 2pz -0.6630 -0.0905 -0.1645 0.2238 -0.4688 0.0199 -1.4921 0.3449 -0.0757 -0.4344 71 O1 3d0 -0.0360 0.0284 0.0120 -0.0056 0.0334 0.0539 -0.0205 -0.0111 -0.0072 0.2339 72 O1 3d1+ -0.0263 -0.0298 0.0256 -0.0154 -0.0273 -0.0158 0.0551 -0.1182 0.0038 0.1389 73 O1 3d2+ 0.0381 -0.0137 0.0188 0.0239 -0.0077 -0.0727 0.0096 0.0140 0.0572 0.1093 74 O23 1s -0.0323 -0.0058 0.0990 0.0832 -0.0114 -0.0624 -0.0527 -0.0068 -0.5659 0.5208 75 O23 1s -0.0902 0.1443 0.0427 0.0143 0.0587 -0.1812 -0.0831 0.0061 -0.3724 0.9411 76 O23 2px -0.0557 0.0875 -0.9515 -0.5157 -0.0705 -0.6348 0.0286 0.0447 -0.5319 0.0713 77 O23 2px 0.0366 -0.0061 1.3943 0.7115 0.1877 1.0738 -0.0584 -0.0888 1.6363 -0.1199 78 O23 2px 0.8642 -0.3625 -0.4162 -0.0744 -0.5165 -0.8088 0.2203 0.1643 0.7921 -0.0263 79 O23 2py -0.1899 0.1651 0.5811 0.4904 0.2478 -0.4560 -0.0029 0.1150 -0.9026 0.1238 80 O23 2py 0.1990 -0.1129 -1.1493 -0.9322 -0.2464 1.1675 -0.0534 -0.2787 2.7996 -0.2102 81 O23 2py 0.2218 -0.2390 -0.0737 -0.0480 0.0833 0.5948 -0.0344 -0.0708 1.3659 -0.0863 82 O23 2pz 0.3321 -0.1904 -0.0627 0.1968 0.0785 -0.2595 -0.9719 -0.8664 0.0052 -0.1012 83 O23 2pz -0.7370 0.5273 0.0860 -0.3921 -0.0136 0.4662 1.6370 1.6921 -0.0001 0.0753 84 O23 2pz -0.4836 0.2466 0.0465 -0.2374 -0.1675 -0.2849 -3.1383 -0.8165 -0.1814 -0.9033 85 O23 3d2- -0.0533 0.0278 -0.0802 -0.0453 0.0092 0.0673 -0.0132 -0.0226 0.0956 0.1836 86 O23 3d1- 0.0369 -0.0489 0.0186 0.0165 -0.0368 -0.0296 -0.0598 -0.1309 -0.0166 -0.2383 87 O23 3d0 0.0400 -0.0252 0.0047 -0.0208 -0.0394 -0.0575 -0.0116 0.0083 -0.0169 0.4690 88 O23 3d1+ 0.0304 -0.0071 0.0023 -0.0036 -0.0366 -0.0180 -0.0350 -0.0317 -0.0096 -0.1275 89 O23 3d2+ 0.0344 0.0161 -0.0828 -0.0533 -0.0041 -0.0335 0.0026 -0.0075 -0.0558 -0.1135 90 N12 1s 0.0081 -0.0111 -0.0007 0.0194 0.0122 -0.0104 0.0021 0.0083 -0.0115 0.0004 91 N12 2px 0.1989 0.9644 -0.1384 0.4192 -0.4819 0.1238 0.0556 -0.2530 0.0603 -0.0080 92 N12 2px -0.4261 -1.1325 0.0290 -0.4567 0.4654 -0.2073 -0.1174 0.0457 -0.1816 -0.0321 93 N12 2py -0.1839 -0.6539 -0.3145 0.3613 -0.0854 -0.0583 0.0497 0.0661 0.1175 -0.0128 94 N12 2py 0.1195 0.6300 0.4950 -0.3045 -0.0215 -0.0183 -0.2273 0.1440 -0.3317 -0.0615 95 N12 2pz 0.0431 0.1321 0.5691 -0.9626 0.0942 0.0020 -0.2001 0.0226 -0.0352 -0.0087 96 N12 2pz 0.1244 -0.3858 -0.8237 1.2024 -0.1337 -0.0519 0.0208 0.1707 0.2921 -0.0847 97 N3 1s -0.0030 0.0085 -0.0133 0.0003 -0.0024 0.0119 -0.0004 -0.0072 -0.0048 0.0000 98 N3 2px -0.1961 -0.0384 0.0901 -0.1120 -0.7268 -0.0003 0.0615 -0.1076 -0.0968 0.0103 99 N3 2px 0.3587 -0.1323 0.0486 0.1518 0.5345 -0.1214 0.0611 0.2044 0.2121 0.0322 100 N3 2pz -0.0824 -0.0127 0.1035 -0.0619 -0.2377 -0.0376 -0.0119 -0.0259 -0.0098 -0.0017 101 N3 2pz 0.1487 0.1784 -0.1541 0.3093 0.3409 0.0477 -0.0770 -0.1853 0.1391 -0.0514 102 N45 1s -0.0097 0.0018 0.0096 0.0088 -0.0009 -0.0128 0.0044 -0.0023 -0.0114 0.0027 103 N45 2px 0.0339 -0.3292 -0.0477 0.0660 -0.0547 0.1244 -0.0362 0.1243 0.0658 0.0660 104 N45 2px 0.1494 0.5483 -0.0809 -0.1440 0.1261 -0.1441 0.0956 0.0735 -0.1660 0.1001 105 N45 2py -0.1759 0.1743 -0.1078 0.0163 0.0092 -0.0152 -0.0378 -0.0376 0.1048 0.1143 106 N45 2py 0.4252 -0.4043 0.2526 0.2132 -0.0713 -0.1371 0.2972 -0.0835 -0.2613 0.1859 107 N45 2pz -0.3756 0.0180 -0.0723 0.1663 -0.0206 -0.0172 -0.1328 0.0122 0.0101 -0.0896 108 N45 2pz 0.6904 -0.1199 0.1561 -0.0926 -0.0197 0.0225 -0.0308 0.1635 -0.2350 0.0533 109 N6 1s -0.0091 -0.0014 -0.0101 -0.0054 0.0037 0.0123 -0.0018 0.0032 -0.0049 0.0007 110 N6 2px 0.3464 -0.0281 -0.0277 -0.0781 -0.0276 0.0386 -0.0006 0.0344 -0.0640 -0.0684 111 N6 2px -0.4143 0.0150 0.1184 0.1171 -0.0419 -0.1628 -0.0652 -0.0765 0.1543 -0.0937 112 N6 2pz -0.5393 0.0164 -0.0817 0.0652 0.0582 0.0161 -0.0543 -0.0146 0.0084 -0.0436 113 N6 2pz 0.7878 0.0220 0.0251 -0.1466 -0.0662 -0.0901 -0.0202 -0.1912 -0.1319 0.0210 Orbital 81 82 83 Energy 2.1952 2.2433 2.2466 1 FE1 1s 0.0003 -0.0019 -0.1198 2 FE1 1s 0.0012 -0.0069 -0.4273 3 FE1 1s -0.0014 0.0034 0.1900 4 FE1 1s -0.0092 0.0195 0.9967 5 FE1 1s 0.1052 0.0208 3.7777 6 FE1 1s 0.0057 0.0032 0.3572 7 FE1 2px -0.0424 0.0108 -0.0005 8 FE1 2px -0.3361 0.0849 -0.0043 9 FE1 2px 0.4162 -0.0968 0.0052 10 FE1 2px -1.0211 -0.1018 -0.0069 11 FE1 2px -0.2937 -0.0235 -0.0013 12 FE1 2pz 0.0008 -0.0017 -0.1040 13 FE1 2pz 0.0063 -0.0138 -0.8256 14 FE1 2pz -0.0065 0.0170 1.0333 15 FE1 2pz -0.0016 -0.0298 -1.9751 16 FE1 2pz -0.0214 -0.0094 -1.1154 17 FE1 3d0 -0.0013 0.0005 0.0010 18 FE1 3d0 0.0054 -0.0008 0.0752 19 FE1 3d0 -0.0184 0.0124 0.4339 20 FE1 3d1+ -0.0547 0.0426 -0.0012 21 FE1 3d1+ 0.2576 -0.0610 0.0048 22 FE1 3d1+ 0.3038 0.2194 -0.0066 23 FE1 3d2+ 0.0228 0.0100 -0.0001 24 FE1 3d2+ -0.1157 -0.0612 0.0006 25 FE1 3d2+ -0.1667 -0.1204 -0.0024 26 FE1 4f0 0.0002 0.0000 -0.0052 27 FE1 4f1+ 0.0115 0.0047 -0.0003 28 FE1 4f2+ -0.0112 -0.0098 -0.0001 29 FE1 4f3+ 0.0000 -0.0002 -0.0154 30 FE2 1s 0.0003 0.0012 0.0661 31 FE2 1s 0.0015 0.0044 0.2553 32 FE2 1s -0.0023 -0.0026 -0.1728 33 FE2 1s 0.0112 -0.0089 -0.3904 34 FE2 1s -0.1031 -0.0234 -3.7989 35 FE2 1s -0.0064 -0.0037 -0.4152 36 FE2 2px 0.1255 0.0085 0.0007 37 FE2 2px 1.0126 0.0680 0.0059 38 FE2 2px -1.2785 -0.0779 -0.0079 39 FE2 2px 1.3240 -0.0808 0.0129 40 FE2 2px 0.4020 -0.0374 0.0027 41 FE2 2pz -0.0011 -0.0003 -0.0390 42 FE2 2pz -0.0089 -0.0022 -0.3150 43 FE2 2pz 0.0110 0.0035 0.4327 44 FE2 2pz -0.0040 -0.0242 -1.5259 45 FE2 2pz -0.0250 -0.0099 -1.2577 46 FE2 3d0 0.0012 0.0000 0.0307 47 FE2 3d0 -0.0047 -0.0013 -0.1750 48 FE2 3d0 0.0438 -0.0220 -0.3727 49 FE2 3d1+ -0.0135 -0.0295 0.0004 50 FE2 3d1+ 0.0354 0.0328 0.0000 51 FE2 3d1+ 0.3822 -0.1499 -0.0006 52 FE2 3d2+ -0.0502 0.0136 0.0000 53 FE2 3d2+ 0.1190 -0.0662 -0.0005 54 FE2 3d2+ 0.5282 -0.1502 0.0159 55 FE2 4f0 -0.0001 -0.0001 0.0084 56 FE2 4f1+ -0.0023 0.0063 -0.0003 57 FE2 4f2+ -0.0111 0.0121 -0.0001 58 FE2 4f3+ -0.0002 0.0001 0.0012 59 H1 1s 0.1051 0.0036 0.0253 60 H1 1s 0.2389 -0.2469 -0.0301 61 H23 1s -0.1135 0.0014 0.0475 62 H23 1s -0.2462 0.2468 -0.0838 63 O1 1s -0.1538 0.7610 -0.1582 64 O1 1s -0.3889 1.1399 -0.2821 65 O1 2px 0.1551 0.0530 0.0082 66 O1 2px -0.3969 -0.0478 0.0330 67 O1 2px -0.2327 0.2126 0.1085 68 O1 2pz -0.0156 -0.0067 -0.0137 69 O1 2pz 0.3015 0.0080 -0.0674 70 O1 2pz 0.6642 -0.0302 -0.2522 71 O1 3d0 -0.1599 -0.4036 -0.2577 72 O1 3d1+ -0.2353 0.0274 0.2742 73 O1 3d2+ -0.0438 -0.2920 -0.1443 74 O23 1s 0.1598 -0.7676 -0.2656 75 O23 1s 0.3997 -1.1515 -0.4840 76 O23 2px 0.0774 0.0090 -0.0073 77 O23 2px -0.1944 0.0597 -0.0395 78 O23 2px -0.1037 -0.0428 -0.1142 79 O23 2py 0.1435 0.0520 -0.0127 80 O23 2py -0.3730 -0.0791 -0.0667 81 O23 2py -0.2195 0.2666 -0.2101 82 O23 2pz 0.0141 0.0070 -0.0280 83 O23 2pz -0.3006 -0.0123 -0.1404 84 O23 2pz -0.7572 0.0501 -0.5435 85 O23 3d2- 0.1422 -0.1992 -0.2557 86 O23 3d1- 0.0795 -0.0114 -0.4778 87 O23 3d0 0.1728 0.3862 -0.5326 88 O23 3d1+ -0.6043 0.0466 -0.2787 89 O23 3d2+ 0.1461 -0.9097 0.1655 90 N12 1s 0.0013 0.0006 -0.0017 91 N12 2px 0.0349 0.0183 -0.0576 92 N12 2px -0.0173 -0.0100 -0.0378 93 N12 2py -0.0191 0.0000 -0.1001 94 N12 2py 0.0049 -0.0216 -0.0670 95 N12 2pz 0.0007 0.0184 -0.0558 96 N12 2pz -0.0467 -0.0772 0.0075 97 N3 1s -0.0011 -0.0004 -0.0013 98 N3 2px 0.0002 0.0115 0.0646 99 N3 2px 0.0057 -0.0253 0.0349 100 N3 2pz 0.0006 -0.0200 -0.0276 101 N3 2pz 0.0441 0.0778 -0.0002 102 N45 1s -0.0003 0.0013 0.0027 103 N45 2px 0.0120 0.0169 0.0340 104 N45 2px -0.2394 0.0089 0.0505 105 N45 2py 0.0448 0.0075 0.0595 106 N45 2py 0.1646 -0.0369 0.1004 107 N45 2pz -0.0420 -0.0194 -0.0424 108 N45 2pz -0.0135 0.0507 -0.0560 109 N6 1s 0.0010 -0.0014 0.0011 110 N6 2px 0.0458 0.0126 -0.0350 111 N6 2px -0.0015 -0.0220 -0.0505 112 N6 2pz 0.0373 0.0201 -0.0203 113 N6 2pz 0.0381 -0.0619 -0.0293 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2843 -2.9734 -1.5361 -0.9141 -0.8414 -0.7873 -0.7706 -0.7335 -0.7153 -0.8922 1 FE1 2py -0.0001 0.1108 -0.0047 0.0058 -0.0017 -0.0095 -0.0026 0.0055 -0.0001 0.0001 2 FE1 2py -0.0006 0.7329 -0.0325 0.0409 -0.0119 -0.0677 -0.0185 0.0388 -0.0006 0.0011 3 FE1 2py 0.0000 0.3970 -0.0115 0.0178 -0.0108 -0.0314 -0.0168 0.0476 -0.0002 -0.0012 4 FE1 2py -0.0040 0.0063 0.0162 -0.0056 0.0477 0.0872 -0.0275 -0.0049 0.0023 -0.0078 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0117 -0.0369 0.0485 0.1222 -0.2355 0.0006 0.0132 6 FE1 3d2- -0.0002 0.0005 -0.0089 0.0145 0.0041 -0.0309 0.0507 -0.0181 -0.0012 -0.8178 7 FE1 3d2- -0.0001 0.0007 -0.0063 0.0031 0.0027 -0.0140 0.0473 -0.0297 -0.0008 -0.2513 8 FE1 3d2- 0.0036 -0.0006 -0.0056 0.0316 0.0718 -0.0057 -0.0187 -0.0834 0.0002 0.0031 9 FE1 3d1- 0.0000 0.0002 -0.0133 0.0411 -0.0062 -0.0317 0.0202 -0.0486 -0.0003 0.3105 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0186 -0.0058 -0.0155 0.0245 -0.0660 -0.0003 0.1064 11 FE1 3d1- -0.0008 0.0001 0.0042 -0.0108 -0.0527 -0.0057 0.1379 -0.2047 -0.0016 0.0272 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0002 0.0011 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0046 0.0064 -0.0094 0.0082 -0.0012 0.0005 0.0002 -0.0007 16 FE2 2py -0.7497 -0.0009 -0.0323 0.0463 -0.0674 0.0591 -0.0088 0.0033 0.0014 -0.0053 17 FE2 2py -0.3819 -0.0005 -0.0079 0.0103 -0.0471 0.0178 0.0043 0.0091 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0322 -0.0662 0.0527 -0.1189 0.0643 -0.0559 -0.0130 0.0244 19 FE2 2py 0.0006 0.0000 -0.0012 0.0156 0.2618 -0.0365 -0.1079 0.0049 -0.0013 -0.0069 20 FE2 3d2- -0.0012 0.0002 -0.0139 0.0414 0.0650 0.0783 0.0176 0.0340 -0.0006 0.0059 21 FE2 3d2- 0.0001 -0.0001 -0.0107 0.0239 0.0617 0.0447 0.0053 0.0249 0.0002 -0.0004 22 FE2 3d2- -0.0044 -0.0008 -0.0016 0.0206 0.0741 0.0327 0.0449 -0.0869 -0.0050 0.0065 23 FE2 3d1- 0.0028 0.0001 0.0216 -0.0938 -0.0718 -0.0545 0.0537 0.0105 -0.0026 -0.0296 24 FE2 3d1- 0.0016 0.0005 0.0166 -0.0542 -0.0813 -0.0253 0.0452 0.0079 -0.0011 -0.0017 25 FE2 3d1- 0.0001 -0.0004 0.0069 -0.0496 -0.1851 -0.0163 0.1406 -0.0551 -0.0119 0.0231 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0010 0.0018 0.0017 0.0012 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0016 0.0006 0.0006 -0.0003 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1607 -0.3185 0.0328 0.0170 -0.0646 -0.0402 0.0001 0.0035 30 H23 1s -0.0034 0.0008 -0.0169 -0.1378 -0.1288 -0.0055 -0.0540 0.1173 -0.0047 -0.0051 31 O1 2py -0.0004 0.0006 0.0039 -0.0646 0.1190 0.0731 0.3957 0.2121 0.3565 0.0487 32 O1 2py -0.0009 0.0012 0.0010 -0.0486 0.0869 0.0608 0.3226 0.1892 0.3011 0.0492 33 O1 2py -0.0006 -0.0003 0.0007 -0.0169 -0.1144 -0.0001 0.0467 0.1721 0.0845 0.0039 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 -0.0001 0.0001 0.0017 0.0013 0.0038 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0017 -0.0018 -0.0014 36 O23 1s -0.0034 0.0060 0.6243 -0.0918 -0.0204 0.0229 -0.0525 0.0057 0.0030 -0.0131 37 O23 1s 0.0084 -0.0071 -0.7409 0.1448 -0.0693 -0.0494 0.1176 0.1298 -0.0090 0.0318 38 O23 2px 0.0026 -0.0032 0.0204 0.3964 -0.1301 -0.0967 -0.2621 -0.1497 0.6203 -0.0410 39 O23 2px 0.0007 -0.0026 0.0026 0.3254 -0.1241 -0.0844 -0.2131 -0.1122 0.5186 -0.0399 40 O23 2px 0.0001 -0.0002 0.0104 0.0647 -0.0169 -0.0094 -0.0473 -0.0602 0.1394 -0.0057 41 O23 2py 0.0035 -0.0043 0.0438 0.5595 0.0161 0.0053 0.3168 0.1596 -0.3601 0.0271 42 O23 2py 0.0002 -0.0021 0.0099 0.4667 -0.0433 -0.0001 0.2586 0.1799 -0.3050 0.0304 43 O23 2py -0.0045 -0.0010 0.0211 0.0816 -0.2265 -0.0147 0.0159 0.2464 -0.0867 0.0007 44 O23 2pz -0.0041 -0.0050 0.0073 -0.0613 -0.0292 -0.7714 0.1881 -0.0729 -0.0114 0.0609 45 O23 2pz -0.0058 -0.0048 0.0090 -0.0401 0.0193 -0.6394 0.1132 -0.0263 -0.0066 0.0602 46 O23 2pz -0.0078 0.0012 0.0031 -0.0228 -0.2056 -0.0608 0.2511 -0.1943 -0.0028 0.0344 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0164 0.0010 0.0011 -0.0013 -0.0001 -0.0044 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0011 -0.0032 0.0046 -0.0008 -0.0050 0.0024 0.0021 -0.0018 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0027 0.0046 0.0034 0.0045 -0.0002 -0.0023 50 O23 3d1+ -0.0013 -0.0014 0.0002 -0.0021 0.0039 -0.0014 -0.0007 0.0033 -0.0033 0.0006 51 O23 3d2+ 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FE1 2py 0.0022 -0.0306 0.0419 -0.2797 0.0679 0.5106 0.1970 -0.2410 -0.0340 0.1665 5 FE1 2py -0.0054 0.0576 -0.0063 0.2108 -2.2906 -0.2722 -1.1697 -0.3498 -0.0610 0.4444 6 FE1 3d2- 0.0052 -0.3311 -0.0259 0.0142 0.0014 0.0153 0.0180 0.0025 -0.0068 -0.0501 7 FE1 3d2- 0.0024 -0.0921 -0.0136 0.0144 -0.0113 -0.0231 -0.0139 -0.0144 -0.0051 -0.0301 8 FE1 3d2- -0.0023 0.0485 0.0387 -0.0746 0.2708 0.4657 0.3451 0.4793 0.0381 -0.0479 9 FE1 3d1- -0.0268 -0.8270 0.0102 0.0058 0.0221 0.0221 0.0279 0.0074 0.0051 0.0470 10 FE1 3d1- -0.0119 -0.2586 0.0019 0.0175 -0.0012 -0.0102 0.0010 0.0048 0.0051 0.0328 11 FE1 3d1- 0.0018 0.1045 -0.0494 0.0599 0.3140 -0.2348 0.0407 -0.1073 -0.0229 -0.1032 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0004 0.0002 0.0018 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0004 15 FE2 2py -0.0005 0.0001 0.0022 -0.0037 -0.0005 -0.0020 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2px 0.0050 0.0001 -0.0807 -0.0487 -0.0484 -0.0879 0.1525 0.0043 0.2980 -0.0655 63 N45 2px 0.0081 -0.0090 -0.0980 -0.1649 -0.0864 -0.2920 0.4982 -0.0119 0.9424 -0.2955 64 N45 2py 0.0153 0.0021 -0.1405 0.0426 -0.0023 0.0579 0.0800 -0.2683 -0.1991 -0.0525 65 N45 2py 0.0187 0.0046 -0.2174 -0.0974 -0.0559 0.1921 0.3370 -0.8682 -0.6318 -0.2586 66 N45 2pz -0.0146 -0.0009 0.1127 0.0039 -0.0145 -0.1386 0.2177 -0.1228 -0.0195 -0.1131 67 N45 2pz -0.0152 -0.0151 0.1753 0.0244 0.0268 -0.2816 0.6478 -0.3746 -0.0249 -0.3565 68 N6 2py 0.0033 0.0009 -0.0001 0.0612 0.0438 0.1198 -0.0915 -0.1556 0.1566 -0.0501 69 N6 2py 0.0020 0.0098 -0.0219 0.0894 0.0599 0.4125 -0.2531 -0.4652 0.4809 -0.1373 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0074 0.0282 0.0342 0.0723 0.0796 0.1062 0.1444 0.1910 0.2281 0.2515 1 FE1 2py 0.0033 0.0010 -0.0012 0.0040 -0.0019 -0.0018 -0.0148 -0.0093 0.0035 0.0015 2 FE1 2py 0.0237 0.0076 -0.0088 0.0288 -0.0134 -0.0131 -0.1076 -0.0679 0.0257 0.0107 3 FE1 2py -0.0141 -0.0003 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-0.0004 0.0011 0.0000 -0.0002 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0002 0.0012 -0.0018 0.0010 -0.0006 -0.0021 0.0018 28 FE2 4f1- -0.0001 -0.0002 -0.0009 0.0006 -0.0016 0.0012 -0.0007 0.0018 0.0023 0.0010 29 H23 1s 0.0103 0.0052 -0.0444 -0.0340 0.0351 0.0140 0.0011 -0.1569 -0.2309 -0.0980 30 H23 1s -0.2078 0.0191 0.0547 -0.1078 0.1414 0.2337 -0.0454 -2.0812 -3.3904 -1.0339 31 O1 2py 0.0635 0.0581 -0.0724 0.0212 0.0443 0.0302 0.0062 -0.0955 0.0984 -0.0946 32 O1 2py 0.0973 0.1250 -0.1808 0.0892 0.1141 0.0707 0.0662 -0.2203 0.2754 -0.2391 33 O1 2py -1.0822 -0.9219 1.0464 -0.4378 -1.7671 0.2808 -0.1061 -0.8073 0.1877 -0.7395 34 O1 3d2- 0.0001 -0.0035 0.0009 -0.0028 -0.0096 0.0051 -0.0071 -0.0107 0.0052 -0.0087 35 O1 3d1- -0.0020 -0.0036 -0.0034 -0.0014 -0.0008 0.0057 0.0066 -0.0011 -0.0001 0.0067 36 O23 1s 0.0661 0.0146 -0.0492 -0.0146 -0.0007 0.0375 -0.0622 -0.0809 -0.0294 -0.0487 37 O23 1s -0.1630 -0.0261 0.2740 0.0876 0.1728 -0.4745 0.7101 0.6776 0.3793 0.3853 38 O23 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-0.0137 0.0145 0.0006 0.0168 50 O23 3d1+ 0.0004 -0.0064 0.0002 0.0099 -0.0001 -0.0101 -0.0105 0.0032 -0.0009 -0.0073 51 O23 3d2+ 0.0006 0.0057 0.0004 0.0075 0.0008 0.0126 -0.0061 -0.0067 0.0200 -0.0074 52 N12 1s 0.0206 0.0066 -0.0029 0.0034 0.0097 -0.0245 -0.0837 -0.0427 0.0093 0.0153 53 N12 2px 0.0141 -0.2248 -0.0629 0.1509 0.1558 0.0137 0.0250 0.0051 -0.0102 -0.0927 54 N12 2px -0.0063 -0.7102 0.0652 0.5252 0.6906 0.0359 0.4421 0.3498 0.0842 -1.4189 55 N12 2py -0.2505 0.1031 -0.0839 -0.2273 0.0405 -0.0314 -0.0403 0.0162 0.0035 0.0044 56 N12 2py -0.7666 0.3181 -0.1468 -0.9839 0.1780 -0.0531 0.4399 0.4342 -0.0223 -0.1522 57 N12 2pz 0.1016 -0.0170 0.1483 0.1213 -0.1601 0.0905 0.0228 -0.0134 -0.1075 0.0625 58 N12 2pz 0.2752 -0.0633 0.2494 0.5602 -0.8077 0.5347 0.8719 0.1723 -0.6629 0.8123 59 N3 2py -0.0702 -0.1753 0.0021 -0.0353 0.1325 0.1014 -0.0394 -0.0051 0.0229 0.0818 60 N3 2py -0.1800 -0.5321 -0.1545 -0.1089 0.4824 0.4876 -0.1488 -0.1213 -0.0297 1.1544 61 N45 1s 0.0171 0.0002 -0.0509 -0.0274 -0.0180 0.0710 0.0009 0.0229 -0.0175 -0.0055 62 N45 2px 0.0071 0.0782 0.0231 0.0354 0.1036 0.0317 0.0832 -0.0918 0.0233 0.0267 63 N45 2px -0.2308 0.2632 -0.0061 0.4251 0.2081 -0.0195 0.8107 -1.0806 0.4288 0.5029 64 N45 2py 0.0431 -0.0291 -0.0694 0.0058 -0.0377 -0.0708 -0.0197 0.0139 -0.0051 0.0223 65 N45 2py -0.0136 -0.1339 -0.1674 0.2678 -0.0985 -0.7418 0.0117 -0.0061 0.0542 0.2098 66 N45 2pz 0.0944 0.0148 -0.1965 0.0093 -0.0054 -0.0016 0.0362 0.0199 0.0833 0.0112 67 N45 2pz 0.3453 -0.0022 -1.2754 0.0312 -0.5349 0.6832 0.3593 -0.3348 0.4534 0.2638 68 N6 2py 0.0159 0.0562 -0.0366 0.0716 0.0299 0.0252 -0.0734 0.0791 -0.0021 -0.0168 69 N6 2py 0.1621 0.2717 -0.0161 0.2084 0.3389 0.0143 -0.6671 0.9060 -0.2819 -0.3446 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2691 0.3519 0.7126 0.7861 0.8494 0.9922 1.0902 1.1975 1.2153 1.2293 1 FE1 2py -0.0008 -0.0183 0.0045 0.0163 0.0108 -0.0021 0.0024 0.0046 0.0052 -0.0001 2 FE1 2py -0.0062 -0.1337 0.0336 0.1217 0.0812 -0.0159 0.0183 0.0351 0.0396 -0.0009 3 FE1 2py 0.0089 -0.1403 -0.0155 -0.0719 -0.0297 0.0102 -0.0072 -0.0163 -0.0322 0.0012 4 FE1 2py -0.9729 2.2699 0.3436 0.2789 -0.1447 -0.1714 0.1244 -0.4087 0.1591 -0.0157 5 FE1 2py 0.2689 1.2099 -0.3620 -0.5234 -0.3393 0.2249 -0.0016 0.3970 -0.2186 0.0193 6 FE1 3d2- 0.0472 0.0128 -0.0506 -0.0070 -0.0712 0.4432 0.2328 -0.1230 0.0829 -0.0098 7 FE1 3d2- 0.0453 0.0182 0.1120 0.1627 0.2262 -0.9423 -0.5272 0.2359 -0.1680 0.0197 8 FE1 3d2- -1.1411 -0.8406 0.2336 -0.1720 -0.3968 1.1916 0.6582 0.1137 -0.2362 0.0416 9 FE1 3d1- 0.0289 0.0108 -0.0297 -0.1975 0.0273 -0.2779 -0.0763 -0.2170 0.1488 -0.0216 10 FE1 3d1- 0.0114 0.0478 0.1030 0.5808 0.0612 0.5470 0.1272 0.4462 -0.3429 0.0466 11 FE1 3d1- 0.3674 -2.2549 -0.4300 -0.7652 -0.2667 -0.7110 -0.2619 0.0069 0.2722 -0.0463 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0004 -0.0002 0.0001 0.0000 0.0002 -0.0003 13 FE1 4f2- -0.0016 -0.0040 -0.0008 -0.0007 -0.0015 0.0015 -0.0008 0.0004 -0.0023 0.0002 14 FE1 4f1- 0.0001 -0.0029 0.0007 -0.0026 0.0010 -0.0005 0.0016 0.0015 -0.0012 0.0001 15 FE2 2py -0.0139 0.0129 -0.0192 0.0038 0.0068 -0.0067 0.0033 0.0058 0.0041 0.0003 16 FE2 2py -0.1033 0.0963 -0.1455 0.0288 0.0519 -0.0511 0.0257 0.0450 0.0315 0.0024 17 FE2 2py -0.0583 0.0632 0.0983 -0.0197 -0.0390 0.0304 -0.0447 -0.0486 -0.0193 -0.0025 18 FE2 2py 0.6765 -2.0377 -0.4120 -0.2061 0.0790 0.0933 0.4988 -0.1071 0.1030 -0.0153 19 FE2 2py 1.0652 -0.7630 0.6476 0.1510 -0.3326 0.1632 -0.2572 0.0681 -0.3256 0.0139 20 FE2 3d2- 0.0425 0.0205 0.0238 0.1672 -0.4106 -0.2099 0.2428 0.0785 0.0413 -0.0033 21 FE2 3d2- 0.0084 -0.0161 -0.1998 -0.3377 1.0136 0.4765 -0.5852 -0.2090 -0.0866 0.0069 22 FE2 3d2- -1.1052 -0.0354 0.1166 0.1870 -1.5148 -0.3459 0.2062 0.4207 0.6191 -0.0427 23 FE2 3d1- -0.0351 -0.0195 -0.2045 0.1444 -0.2431 0.0885 -0.3921 -0.1297 0.1059 -0.0100 24 FE2 3d1- -0.0338 0.0553 0.6605 -0.3700 0.4863 -0.1737 0.9507 0.3223 -0.2800 0.0281 25 FE2 3d1- 1.4105 -1.8268 -0.9972 0.2597 -0.6700 -0.2095 -0.2412 0.0905 0.6518 -0.0542 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0044 27 FE2 4f2- 0.0034 -0.0017 -0.0017 -0.0007 0.0017 -0.0014 0.0030 0.0014 0.0032 -0.0004 28 FE2 4f1- -0.0021 0.0023 0.0020 -0.0014 -0.0004 -0.0014 -0.0032 -0.0015 0.0014 -0.0003 29 H23 1s -0.0196 -0.0014 -0.1418 0.2443 0.1119 0.0769 -0.4654 1.2458 -0.5619 0.0567 30 H23 1s -1.0443 -0.3893 0.1737 -0.3581 0.2845 -0.5167 1.3118 -2.6958 1.4051 -0.1399 31 O1 2py -0.0150 -0.0069 -0.0825 0.1724 -0.0661 0.0989 0.0452 0.0066 -0.0397 -0.0402 32 O1 2py 0.0216 -0.0156 0.0832 -0.1770 0.0353 -0.0820 -0.0849 -0.0326 -0.0114 0.0656 33 O1 2py 0.1354 -0.0077 -0.2003 0.1053 0.9513 -0.4630 -0.1786 -0.3025 0.1346 -0.1902 34 O1 3d2- -0.0099 -0.0072 -0.0136 0.0336 -0.0428 0.0425 0.0061 0.0023 0.0093 -0.0038 35 O1 3d1- -0.0037 0.0085 -0.0210 -0.0046 -0.0287 -0.0457 -0.0173 0.0021 0.0028 -0.0169 36 O23 1s -0.1050 -0.0620 -0.0197 0.0252 0.0084 0.0444 -0.2184 0.1191 -0.0944 0.0081 37 O23 1s 1.6967 0.8380 -0.2754 0.3205 0.2144 -0.0350 -0.0742 0.3017 -0.1746 0.0098 38 O23 2px -0.0145 -0.0036 0.1202 -0.2104 0.0811 -0.1406 -0.0133 0.1269 -0.0980 -0.0879 39 O23 2px -0.0453 0.0652 -0.0193 0.0669 -0.0610 0.0111 0.3834 -0.1295 0.2400 0.1255 40 O23 2px -1.7437 -0.7362 0.2180 -0.1041 -0.7962 0.2033 0.8064 -0.6497 0.4834 -0.3501 41 O23 2py -0.0644 -0.0428 0.0426 -0.0199 -0.0038 -0.0405 0.0800 0.2108 -0.1880 0.0527 42 O23 2py -0.0354 0.0581 0.1302 -0.2343 -0.0286 -0.1481 0.4801 -0.2603 0.3145 -0.0925 43 O23 2py -2.7337 -1.0679 -0.0087 0.0174 0.5460 -0.5817 1.0460 -1.7737 1.1694 0.0623 44 O23 2pz -0.1074 0.2434 -0.0870 -0.0650 0.0327 0.1649 -0.1345 -0.1522 0.0355 -0.0074 45 O23 2pz -0.3169 0.8063 -0.0746 -0.0259 -0.0569 0.0363 -0.2962 -0.2462 0.2321 -0.0230 46 O23 2pz -0.3433 1.0277 -0.7731 -0.2503 -0.7742 -0.9574 -0.1870 0.2983 0.4036 -0.0364 47 O23 3d2- 0.0053 0.0045 -0.0360 0.0667 -0.0123 0.0478 -0.0792 0.1699 -0.0574 0.0117 48 O23 3d1- 0.0033 -0.0066 0.0252 0.0177 -0.0144 -0.0573 0.0686 0.0846 -0.0429 0.0215 49 O23 3d0 -0.0134 -0.0071 0.0079 -0.0231 0.0448 -0.0371 -0.0179 -0.0936 0.0487 -0.0041 50 O23 3d1+ 0.0059 -0.0138 0.0388 0.0155 0.0248 0.0197 0.0597 0.0471 -0.0312 -0.0251 51 O23 3d2+ -0.0144 -0.0096 0.0053 0.0002 -0.0419 0.0210 0.0525 -0.0952 0.0431 0.0012 52 N12 1s 0.0371 0.0866 0.0377 0.1346 0.0716 -0.0187 -0.0057 -0.0292 0.0201 -0.0018 53 N12 2px 0.0517 0.0312 -0.1307 -0.4417 -0.2268 -0.0697 -0.0854 0.2495 0.0903 0.2733 54 N12 2px 0.2022 -0.0094 0.1085 0.4755 0.2459 -0.3811 -0.1391 -0.2501 0.0830 -0.1657 55 N12 2py 0.0165 0.0673 -0.1565 -0.5290 -0.3248 0.0527 -0.0182 0.2570 -0.2070 -0.1261 56 N12 2py -0.4651 -0.1454 0.4056 1.1445 0.4334 -0.2325 -0.0545 -0.1764 0.1605 0.0700 57 N12 2pz 0.0833 0.1039 -0.1939 -0.4943 -0.2263 0.1925 0.0362 0.1037 -0.2516 0.0084 58 N12 2pz -0.4097 0.5738 0.3967 0.9576 0.4554 0.0284 0.0396 -0.1919 0.1166 0.0076 59 N3 2py -0.0358 0.0138 0.0351 0.1154 0.0355 0.0794 0.0580 -0.0834 -0.1430 0.1288 60 N3 2py -0.4095 -0.0433 0.1114 0.1644 0.0064 0.2178 0.0979 0.1220 -0.0173 -0.0474 61 N45 1s 0.0866 -0.0485 -0.1431 0.0219 0.0481 -0.0235 0.0285 0.0016 0.0178 0.0000 62 N45 2px 0.0569 0.0238 0.4780 -0.0990 -0.0707 0.1957 -0.2466 0.3352 0.5847 -0.9801 63 N45 2px -0.0476 0.1809 -0.5005 -0.0357 0.5582 0.0374 0.1077 -0.4258 -0.5317 0.7580 64 N45 2py 0.0605 -0.0423 0.5607 -0.0886 -0.2076 0.2449 -0.3240 0.0509 0.0066 0.5296 65 N45 2py -0.5123 -0.1276 -1.2422 0.1074 0.4165 -0.0293 0.0793 -0.1579 0.1876 -0.4144 66 N45 2pz -0.1488 0.0251 -0.5357 0.0091 0.2234 -0.0547 0.3471 0.4917 0.5655 -0.0507 67 N45 2pz -0.1037 0.5786 1.1228 -0.1254 -0.1183 0.1413 -0.1530 -0.2942 -0.7390 0.0643 68 N6 2py -0.0136 -0.0318 -0.1303 0.0393 -0.0417 -0.0487 0.0419 -0.2212 -0.5922 -0.5330 69 N6 2py -0.2047 -0.1980 -0.1866 0.0841 -0.2746 -0.0471 -0.0482 0.2576 0.6184 0.3934 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2587 1.2663 1.2857 1.2977 1.3118 1.3228 1.3354 1.4174 1.4590 2.1951 1 FE1 2py 0.0010 -0.0002 -0.0073 -0.0017 -0.0006 0.0064 0.0051 0.0381 0.0065 -0.0417 2 FE1 2py 0.0078 -0.0018 -0.0560 -0.0128 -0.0044 0.0493 0.0392 0.2928 0.0495 -0.3304 3 FE1 2py 0.0003 0.0011 0.0565 0.0254 0.0067 -0.0655 -0.0149 -0.2556 0.0053 0.4095 4 FE1 2py -0.0644 0.0017 -0.1180 -0.0768 -0.0099 0.3115 -0.1364 0.6063 -1.1166 -1.0125 5 FE1 2py 0.0296 0.0203 0.0237 -0.3342 -0.0948 -0.2412 -0.1859 0.0812 0.1552 -0.2905 6 FE1 3d2- -0.0823 -0.0105 -0.2613 -0.0550 -0.0177 -0.0559 0.0663 0.0113 -0.0355 -0.0221 7 FE1 3d2- 0.1628 0.0233 0.6465 0.1784 0.0560 0.0994 -0.1494 -0.2569 0.1762 0.1131 8 FE1 3d2- 0.2321 -0.0615 -0.9778 0.4330 0.1794 0.3976 0.3688 0.3202 0.3699 0.1670 9 FE1 3d1- -0.2219 -0.0026 -0.2396 -0.2135 -0.0841 0.0972 0.0872 0.0426 0.0350 -0.0539 10 FE1 3d1- 0.4715 0.0040 0.5684 0.5373 0.2052 -0.3471 -0.1802 -0.4375 0.0321 0.2543 11 FE1 3d1- -0.3562 0.0294 0.3524 -0.6285 -0.2975 -0.1522 0.1700 -0.0264 0.6805 0.3088 12 FE1 4f3- -0.0001 0.0092 0.0001 -0.0007 0.0015 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0039 0.0000 -0.0004 0.0046 -0.0014 -0.0122 0.0084 0.0106 14 FE1 4f1- 0.0007 0.0000 0.0006 0.0006 0.0006 -0.0043 -0.0028 -0.0122 -0.0037 0.0113 15 FE2 2py 0.0000 0.0001 -0.0086 0.0017 0.0006 0.0067 0.0092 0.0453 0.0086 0.1254 16 FE2 2py 0.0002 0.0011 -0.0664 0.0133 0.0045 0.0521 0.0716 0.3541 0.0676 1.0119 17 FE2 2py 0.0084 -0.0008 0.0559 -0.0230 -0.0073 -0.0703 -0.0729 -0.3437 -0.1252 -1.2774 18 FE2 2py 0.0146 -0.0076 0.1018 0.1196 0.0345 0.2224 0.1107 0.3697 1.2947 1.3229 19 FE2 2py -0.3413 -0.0034 -0.2391 0.0975 0.0302 -0.1340 0.1251 0.1878 -0.0886 0.4030 20 FE2 3d2- -0.0286 -0.0010 -0.0249 -0.0402 -0.0219 -0.0464 0.0505 0.0103 0.0394 0.0520 21 FE2 3d2- 0.1065 0.0028 0.0917 0.0939 0.0591 0.0974 -0.1961 -0.1913 -0.2518 -0.1255 22 FE2 3d2- -0.1099 0.0027 0.0610 -0.6263 -0.3085 0.3527 0.3233 0.4153 -0.1984 -0.5059 23 FE2 3d1- -0.0120 0.0005 0.0422 -0.0087 -0.0019 -0.0639 -0.0227 -0.0435 -0.0126 -0.0130 24 FE2 3d1- 0.0027 -0.0012 -0.1361 0.0669 0.0190 0.2626 0.1205 0.3639 0.2535 0.0335 25 FE2 3d1- -0.1371 0.0114 0.4230 -0.2936 -0.1530 0.1100 0.0795 -0.0706 0.6764 0.3957 26 FE2 4f3- -0.0003 0.0090 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0011 -0.0001 -0.0019 0.0008 0.0002 -0.0060 0.0033 0.0108 0.0153 0.0111 28 FE2 4f1- -0.0035 -0.0001 -0.0002 -0.0011 -0.0004 -0.0047 -0.0011 -0.0147 -0.0036 -0.0021 29 H23 1s -0.2732 0.0020 -0.8009 -0.4934 -0.2025 0.0505 0.4114 0.3998 0.1008 -0.1878 30 H23 1s 0.3825 -0.0041 1.4978 1.0769 0.4813 0.6008 -0.8954 1.2684 0.1516 -0.4072 31 O1 2py 0.0002 -0.5752 0.0423 -0.0691 0.0707 0.7706 -0.0385 -0.1674 0.0075 -0.0017 32 O1 2py 0.0056 0.7703 -0.0162 0.0679 -0.0920 -1.2237 0.0598 0.1688 -0.0325 0.0077 33 O1 2py -0.0342 -0.5453 0.3889 0.2422 -0.0042 0.2499 -0.4090 -0.5556 -0.0904 0.0029 34 O1 3d2- 0.0144 0.0092 0.0067 0.0216 -0.0014 -0.0736 -0.0025 -0.0038 -0.0096 -0.1144 35 O1 3d1- -0.0037 0.0031 0.0108 -0.0140 0.0063 0.0070 -0.0004 -0.0001 -0.0224 -0.3278 36 O23 1s 0.0391 0.0082 0.0760 0.0209 0.0086 -0.2033 -0.0259 -0.1140 0.0066 0.2697 37 O23 1s -0.2482 0.0117 -0.2701 -0.1915 -0.0576 -0.1067 -0.0215 -0.3291 -0.0237 0.6779 38 O23 2px -0.1418 -0.9959 -0.1163 -0.2094 0.0893 -0.7854 0.0761 -0.4706 -0.1061 0.1381 39 O23 2px 0.0082 1.3199 -0.1892 0.1346 -0.1409 1.4587 0.0127 1.1966 0.2635 -0.3546 40 O23 2px 0.1990 -0.9956 0.0875 0.2335 -0.1626 0.1158 0.0746 0.6418 0.1011 -0.1963 41 O23 2py -0.2046 0.5676 -0.2707 -0.2175 -0.1930 0.1846 0.0052 -1.1705 -0.1693 0.2325 42 O23 2py -0.0249 -0.7638 -0.1602 0.0260 0.1443 0.0793 0.1940 2.4424 0.3971 -0.5930 43 O23 2py 0.2691 0.5362 0.8750 0.6627 0.4186 0.6801 -0.5372 -0.0558 -0.0422 -0.3446 44 O23 2pz -0.1729 -0.0050 -0.0410 0.1563 0.0363 -0.0475 0.2415 -0.2512 1.3722 0.0268 45 O23 2pz 0.0790 0.0032 -0.2917 -0.5449 -0.1509 0.1071 -0.4215 0.4680 -2.6828 -0.5221 46 O23 2pz -0.5999 0.0454 0.9486 -0.2228 -0.2338 -0.0902 0.5000 -0.2545 0.7647 -1.1801 47 O23 3d2- -0.0048 -0.0099 -0.0766 -0.0311 -0.0018 -0.0068 0.0458 0.1073 0.0142 0.0038 48 O23 3d1- 0.0460 -0.0005 0.0826 0.0479 0.0042 -0.0039 -0.0101 -0.0315 0.1701 -0.5112 49 O23 3d0 0.0347 0.0001 0.1014 0.0606 0.0263 0.0304 -0.0598 -0.0925 -0.0186 0.2848 50 O23 3d1+ 0.0328 0.0030 0.0373 0.0306 0.0322 -0.0098 0.0015 -0.0183 0.1225 0.0845 51 O23 3d2+ 0.0181 -0.0172 0.0555 0.0296 0.0296 -0.0816 -0.0243 -0.0665 -0.0202 -0.1554 52 N12 1s -0.0102 -0.0007 -0.0042 0.0160 0.0047 -0.0185 0.0091 -0.0201 -0.0132 0.0022 53 N12 2px 0.1904 -0.2054 -0.3495 0.9225 -0.6070 0.0912 -0.1204 -0.0482 -0.0569 -0.0195 54 N12 2px -0.1480 0.2188 0.6079 -0.7414 0.4435 -0.2740 0.0034 -0.0325 -0.1882 0.0112 55 N12 2py 0.1391 0.1114 -0.0595 -0.2527 0.6371 0.0388 -0.7651 0.0658 0.1649 0.0120 56 N12 2py -0.0006 -0.1144 0.2876 0.4787 -0.4151 -0.1218 0.7095 -0.2468 -0.2371 -0.0014 57 N12 2pz 0.0596 0.0285 0.7657 -0.3046 -0.3090 0.0648 0.7188 0.0375 -0.0760 0.0015 58 N12 2pz 0.1272 -0.0323 -0.5770 0.5732 0.3830 0.1552 -0.6559 -0.0573 -0.2710 -0.0837 59 N3 2py -0.0953 -0.0723 0.1743 -0.3364 -0.6533 -0.0758 -0.5447 0.0936 0.1511 0.0236 60 N3 2py 0.1246 0.0677 -0.3081 0.4288 0.5541 0.1861 0.5547 -0.1121 0.0279 -0.0117 61 N45 1s 0.0146 0.0001 0.0116 -0.0006 0.0011 -0.0169 -0.0091 -0.0205 0.0046 -0.0014 62 N45 2px 0.0548 0.0383 0.0806 -0.0350 -0.2786 0.0778 -0.0655 -0.0164 0.0297 0.0464 63 N45 2px 0.0630 0.0259 -0.0519 0.2412 0.3608 -0.2626 -0.0273 -0.1317 0.1281 0.1413 64 N45 2py -0.8227 -0.0072 0.2321 0.1882 0.2225 0.0842 -0.0653 0.0996 -0.0935 0.0661 65 N45 2py 0.8798 -0.0329 -0.1361 -0.2054 -0.2088 -0.1578 -0.0311 -0.2754 0.0752 -0.0778 66 N45 2pz -0.7205 0.0157 0.3723 0.1548 0.0617 -0.0482 -0.1595 -0.0246 -0.0385 -0.0656 67 N45 2pz 0.5209 -0.0159 -0.5679 -0.0451 -0.0070 -0.1217 0.1666 0.1166 -0.2856 -0.0597 68 N6 2py -0.3956 0.0245 -0.0050 0.3207 -0.0408 -0.0142 -0.0325 0.0707 -0.0691 -0.0067 69 N6 2py 0.3337 0.0158 0.0181 -0.4861 -0.0484 0.1379 0.0647 -0.0321 -0.0784 -0.1625 Orbital 51 52 Energy 2.2402 2.2435 1 FE1 2py 0.0004 -0.0104 2 FE1 2py 0.0029 -0.0824 3 FE1 2py -0.0036 0.0939 4 FE1 2py 0.0077 0.1076 5 FE1 2py 0.0031 0.0239 6 FE1 3d2- -0.0001 0.0100 7 FE1 3d2- 0.0003 -0.0618 8 FE1 3d2- -0.0017 -0.1197 9 FE1 3d1- 0.0007 -0.0421 10 FE1 3d1- -0.0024 0.0593 11 FE1 3d1- -0.0011 -0.2202 12 FE1 4f3- -0.0056 -0.0002 13 FE1 4f2- 0.0000 -0.0099 14 FE1 4f1- -0.0001 -0.0047 15 FE2 2py -0.0011 -0.0091 16 FE2 2py -0.0092 -0.0729 17 FE2 2py 0.0117 0.0843 18 FE2 2py -0.0139 0.0751 19 FE2 2py -0.0041 0.0359 20 FE2 3d2- -0.0007 0.0136 21 FE2 3d2- 0.0020 -0.0667 22 FE2 3d2- 0.0049 -0.1462 23 FE2 3d1- -0.0004 0.0295 24 FE2 3d1- 0.0010 -0.0327 25 FE2 3d1- -0.0057 0.1478 26 FE2 4f3- -0.0056 0.0000 27 FE2 4f2- -0.0003 0.0120 28 FE2 4f1- 0.0000 -0.0063 29 H23 1s 0.0024 0.0035 30 H23 1s 0.0052 -0.4215 31 O1 2py 0.0096 0.0104 32 O1 2py 0.0010 -0.0518 33 O1 2py -0.1170 0.0965 34 O1 3d2- 0.5835 -0.5074 35 O1 3d1- 0.0444 -0.0224 36 O23 1s -0.0127 1.3195 37 O23 1s -0.0217 1.9747 38 O23 2px 0.0161 -0.0535 39 O23 2px 0.0038 0.0840 40 O23 2px -0.2009 -0.2632 41 O23 2py -0.0113 -0.0746 42 O23 2py 0.0050 0.0471 43 O23 2py 0.1203 -0.2629 44 O23 2pz -0.0001 -0.0123 45 O23 2pz 0.0038 0.0187 46 O23 2pz 0.0127 -0.0586 47 O23 3d2- -0.5719 -0.6934 48 O23 3d1- -0.0348 -0.0510 49 O23 3d0 0.0009 -0.6915 50 O23 3d1+ 0.0658 0.0117 51 O23 3d2+ -0.9957 -0.2002 52 N12 1s 0.0000 -0.0011 53 N12 2px -0.0118 -0.0015 54 N12 2px 0.0364 0.0220 55 N12 2py 0.0069 -0.0214 56 N12 2py -0.0210 0.0368 57 N12 2pz 0.0002 -0.0334 58 N12 2pz -0.0004 0.1349 59 N3 2py -0.0071 -0.0092 60 N3 2py 0.0213 -0.0011 61 N45 1s 0.0001 -0.0025 62 N45 2px -0.0159 -0.0067 63 N45 2px 0.0414 0.0332 64 N45 2py 0.0085 -0.0232 65 N45 2py -0.0247 0.0274 66 N45 2pz 0.0003 0.0350 67 N45 2pz 0.0020 -0.1004 68 N6 2py -0.0088 -0.0064 69 N6 2py 0.0260 -0.0140 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.067655 0.004577 3124 u2dudu dudu -0.393320 0.154700 3125 u2dudu uddu -0.227224 0.051631 3132 u2dudu duud -0.227335 0.051681 3133 u2dudu udud -0.131004 0.017162 3135 u2dudu uudd -0.184929 0.034199 3299 u2uddu dudu -0.227010 0.051534 3300 u2uddu uddu -0.131145 0.017199 3307 u2uddu duud -0.131210 0.017216 3308 u2uddu udud -0.075611 0.005717 3310 u2uddu uudd -0.106735 0.011392 3544 uud2du dudu 0.110592 0.012231 3545 uud2du uddu 0.063891 0.004082 3552 uud2du duud 0.063923 0.004086 3555 uud2du uudd 0.051995 0.002704 5133 u2duud dudu 0.227026 0.051541 5134 u2duud uddu 0.131159 0.017203 5135 u2duuu dddu 0.185899 0.034559 5144 u2duud duud 0.131219 0.017219 5145 u2duud udud 0.076112 0.005793 5146 u2duuu ddud 0.107354 0.011525 5149 u2duud uudd 0.106920 0.011432 5150 u2duuu dudd 0.151821 0.023050 5151 u2duuu uddd 0.117457 0.013796 5388 u2udud dudu 0.131438 0.017276 5389 u2udud uddu 0.075935 0.005766 5390 u2uduu dddu 0.107053 0.011460 5399 u2udud duud 0.075970 0.005771 5401 u2uduu ddud 0.061821 0.003822 5404 u2udud uudd 0.061902 0.003832 5405 u2uduu dudd 0.087458 0.007649 5406 u2uduu uddd 0.067646 0.004576 5745 uud2ud dudu -0.064387 0.004146 5747 uud2uu dddu -0.052130 0.002717 5949 u2uudd dudu 0.185461 0.034396 5950 u2uudd uddu 0.107160 0.011483 5951 u2uudu dddu 0.151665 0.023002 5960 u2uudd duud 0.107195 0.011491 5961 u2uudd udud 0.061902 0.003832 5962 u2uudu ddud 0.087484 0.007653 5965 u2uudd uudd 0.087256 0.007614 5966 u2uudu dudd 0.123838 0.015336 5967 u2uudu uddd 0.095754 0.009169 8344 ududu2 dudu -0.119588 0.014301 8345 ududu2 uddu -0.069078 0.004772 8355 ududu2 duud -0.069110 0.004776 8359 ududu2 uudd -0.056290 0.003169 8446 uuddu2 dudu 0.061929 0.003835 9211 uduud2 dudu -0.069034 0.004766 9466 uuudd2 dudu 0.054144 0.002932 11497 u2uuud dddu -0.117605 0.013831 11500 u2uuud ddud -0.068058 0.004632 11502 u2uuud dudd -0.096105 0.009236 11503 u2uuud uddd -0.074434 0.005540 11504 u2uuuu dddd -0.091308 0.008337 11785 uduuu2 dddu -0.056502 0.003192 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.19 4.27 Integral section 0.00 0.00 Orbital transfm. 18.58 21.66 3-part. density 1449.10 1450.41 Integral section 1.05 1.92 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 489 493 Cond nr: .24E+10 .20E+10 CPU sec: 1360.9 1446.8 2807.7 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .18E+08 .16E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .20E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .39E+10 .44E+09 CPU sec: 1520.8 1495.1 3015.9 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .25E+08 .43E+07 CPU sec: 3.0 2.1 5.2 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .27E+07 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.3 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2885.0 2944.2 5829.3 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916068 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002017-0.050213-0.008414-0.168848-0.151163-0.067842-0.248687-0.754437-1.447588 0.010627 2 0.001956-0.050334-0.008523-0.168791-0.151383-0.067997-0.249084-0.754664-1.448820 0.002423 3 0.001947-0.050314-0.008529-0.168815-0.151348-0.068003-0.249089-0.754635-1.448785 0.000563 4 0.001952-0.050313-0.008528-0.168824-0.151354-0.068007-0.249086-0.754638-1.448799 0.000580 5 0.001950-0.050307-0.008530-0.168833-0.151345-0.068010-0.249088-0.754630-1.448793 0.000026 6 0.001950-0.050307-0.008529-0.168833-0.151345-0.068009-0.249088-0.754629-1.448791 0.000009 7 0.001950-0.050307-0.008529-0.168833-0.151345-0.068009-0.249087-0.754630-1.448791 0.000015 8 0.001950-0.050307-0.008530-0.168833-0.151345-0.068009-0.249088-0.754629-1.448791 0.000024 9 0.001950-0.050307-0.008529-0.168833-0.151345-0.068009-0.249088-0.754630-1.448791 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00049228 0.00145784 0.00195013 VJTIP 0.00006857 0.00006054 0.00012912 VJTIM -0.01469179 -0.03574457 -0.05043635 ATVX -0.00609915 -0.00243026 -0.00852942 AIVX -0.10032629 -0.06850668 -0.16883297 VJAIP -0.04259729 -0.03816149 -0.08075878 VJAIM -0.03654188 -0.03404409 -0.07058597 BVATP -0.00592335 -0.00056555 -0.00648891 BVATM -0.02183330 -0.03968701 -0.06152031 BJATP -0.08058159 -0.03669091 -0.11727250 BJATM -0.08380499 -0.04801008 -0.13181506 BJAIP -0.30873631 -0.18034474 -0.48908106 BJAIM -0.12667678 -0.13887175 -0.26554852 Summed: -0.82725187 -0.62153873 -1.44879059 Reference energy: -303.6193222225 E2 (Non-variational): -1.4487905940 Shift correction: -0.0251256799 E2 (Variational): -1.4739162740 Total energy: -305.0932384965 Residual norm: 0.0000000213 Reference weight: 0.73240 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0765386358 One Inactive Excited: -0.4159704042 Two Inactive Excited: -0.9562815540 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.34227857 -0.00006493 -0.00008346 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.33626204 0.00006621 0.00008335 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.31012421 -0.00002298 -0.00003039 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.28906948 0.00001045 0.00001467 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.28127462 -0.00000615 -0.00000711 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.27016666 -0.00000300 -0.00000429 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.25752948 -0.00003052 -0.00003709 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.24660312 -0.00000412 -0.00000649 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.24462152 -0.00000921 -0.00001305 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.23888394 0.00000624 0.00001169 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.23394931 -0.00001739 -0.00002049 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.22507709 -0.00002369 -0.00003824 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.22252881 0.00000111 0.00000350 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.21290182 0.00001613 0.00002300 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.21134836 -0.00000589 -0.00000820 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.20749818 0.00001121 0.00001237 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.20620254 0.00000115 0.00000605 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.19286026 -0.00001080 -0.00001424 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.18780466 0.00006685 0.00006882 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.16638344 -0.00000898 -0.00000798 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.16256810 0.00001550 0.00001381 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.06992951 0.00001658 0.00000908 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.05612973 0.00000690 0.00000334 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.05376351 -0.00005553 -0.00002084 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.05016813 -0.00000013 0.00000271 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.04558687 -0.00001539 -0.00000431 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.04120483 0.00005755 0.00001772 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.03722321 0.00008432 0.00002253 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.03248028 0.00013458 0.00003089 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.03066126 0.00014366 0.00003127 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.02881226 -0.00007194 -0.00001460 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.02595017 -0.00003938 -0.00000780 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.02474086 -0.00001822 -0.00000259 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.02360981 -0.00000986 -0.00000124 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.02315275 -0.00001749 -0.00000367 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.01896801 -0.00007513 -0.00001040 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.01775061 -0.00002608 -0.00000324 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.01571856 0.00004505 0.00000535 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.01389369 0.00003974 0.00000388 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.01188563 -0.00002504 -0.00000222 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.00887371 -0.00001524 -0.00000097 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.00542617 0.00007318 0.00000280 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.00144795 0.00002614 0.00000040 0.00000000 VJTU 1 Mu1.0044 In1.007 0.00060083 -0.00019232 0.00000082 0.00000000 VJTU 1 Mu1.0045 In1.007 0.00366450 0.00003414 -0.00000088 0.00000000 VJTU 1 Mu1.0046 In1.007 0.00568023 0.00008966 -0.00000310 0.00000000 VJTU 1 Mu1.0047 In1.007 0.00633677 -0.00019599 0.00000884 0.00000000 VJTU 1 Mu1.0048 In1.007 0.00743202 0.00010638 -0.00000527 0.00000000 VJTU 1 Mu1.0049 In1.007 0.01073940 -0.00014947 0.00001044 0.00000000 VJTU 1 Mu1.0050 In1.007 0.01505328 0.00016194 -0.00001650 0.00000000 VJTU 1 Mu1.0051 In1.007 0.01729983 -0.00006550 0.00000763 0.00000000 VJTU 1 Mu1.0052 In1.007 0.01869838 0.00003312 -0.00000381 0.00000000 VJTU 1 Mu1.0053 In1.007 0.01939582 0.00011924 -0.00001602 0.00000000 VJTU 1 Mu1.0054 In1.007 0.02038470 0.00006727 -0.00000888 0.00000000 VJTU 1 Mu1.0055 In1.007 0.02113543 -0.00013857 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0.03270712 -0.00003174 0.00000891 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.013 0.06647777 0.00001744 -0.00000866 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.013 0.19838370 0.00007171 -0.00008879 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.013 0.23442921 -0.00018812 0.00023161 -0.00000004 VJTIP 2 Mu2.0015 In2.003 In1.013 0.26183453 0.00008524 -0.00011282 -0.00000001 VJTIP 2 Mu2.0016 In2.003 In1.013 0.26482861 -0.00012751 0.00018518 -0.00000002 VJTIP 2 Mu2.0017 In2.003 In1.013 0.28118944 0.00054048 -0.00075614 -0.00000041 VJTIP 2 Mu2.0018 In2.003 In1.013 0.29482932 0.00046228 -0.00063786 -0.00000029 VJTIP 2 Mu2.0001 In2.003 In1.014 -0.11744923 0.00003374 0.00002233 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.014 -0.10671111 -0.00003280 -0.00002192 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.014 -0.09332010 0.00011295 0.00006798 0.00000001 VJTIP 2 Mu2.0004 In2.003 In1.014 -0.07191031 -0.00004318 -0.00003201 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.014 -0.06428346 0.00012982 0.00005260 0.00000001 VJTIP 2 Mu2.0006 In2.003 In1.014 -0.05949599 -0.00007874 -0.00003248 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.014 -0.05502379 0.00000089 -0.00000014 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.014 -0.04215065 0.00016774 0.00004592 0.00000001 VJTIP 2 Mu2.0009 In2.003 In1.014 -0.02245184 -0.00007021 -0.00001832 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 -0.00706960 0.00026344 0.00001235 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 0.00114049 -0.00006143 0.00000063 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.014 0.03491113 0.00004859 -0.00001309 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.014 0.16681706 0.00001159 -0.00000873 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.014 0.20286258 0.00008620 -0.00009174 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.014 0.23026789 0.00003876 -0.00003993 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.014 0.23326197 -0.00034446 0.00044611 -0.00000015 VJTIP 2 Mu2.0017 In2.003 In1.014 0.24962281 -0.00052640 0.00071050 -0.00000037 VJTIP 2 Mu2.0018 In2.003 In1.014 0.26326269 0.00117815 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In1.015 -0.02079243 -0.00020762 -0.00002780 0.00000001 VJTIP 2 Mu2.0011 In2.003 In1.015 -0.01258234 0.00000787 0.00000202 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.015 0.02118830 -0.00002981 0.00000492 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.015 0.15309423 -0.00012657 0.00011150 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.015 0.18913975 0.00017162 -0.00020027 -0.00000003 VJTIP 2 Mu2.0015 In2.003 In1.015 0.21654506 -0.00011941 0.00014747 -0.00000002 VJTIP 2 Mu2.0016 In2.003 In1.015 0.21953914 0.00015633 -0.00020321 -0.00000003 VJTIP 2 Mu2.0017 In2.003 In1.015 0.23589998 -0.00067054 0.00081547 -0.00000055 VJTIP 2 Mu2.0018 In2.003 In1.015 0.24953986 -0.00061211 0.00081105 -0.00000050 VJTIP 2 Mu2.0019 In2.003 In1.015 0.26801973 0.00026106 -0.00034890 -0.00000009 VJTIP 2 Mu2.0020 In2.003 In1.015 0.26908501 -0.00022936 0.00031486 -0.00000007 VJTIP 2 Mu2.0021 In2.003 In1.015 0.27514743 0.00020606 -0.00027234 -0.00000006 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.16193124 0.00000113 -0.00000576 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.15119311 -0.00002989 -0.00002672 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.13780211 -0.00006291 -0.00005340 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.11639231 0.00004030 0.00004494 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.10876546 -0.00004591 -0.00003167 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.10397800 0.00005991 0.00004574 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.09950579 -0.00000015 -0.00000847 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.08663266 -0.00001944 -0.00000949 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 -0.06693385 0.00004869 0.00003040 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 -0.05155161 -0.00000873 0.00001175 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 -0.04334152 0.00007799 0.00002785 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 -0.00957087 -0.00001771 -0.00000145 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.016 0.12233506 0.00008272 -0.00007417 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.016 0.15838057 0.00011100 -0.00008862 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.016 0.18578589 -0.00004989 0.00004609 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.016 0.18877997 0.00006161 -0.00007514 0.00000000 VJTIP 2 Mu2.0017 In2.003 In1.016 0.20514080 0.00012993 -0.00013928 -0.00000002 VJTIP 2 Mu2.0018 In2.003 In1.016 0.21878068 -0.00053624 0.00066867 -0.00000036 VJTIP 2 Mu2.0019 In2.003 In1.016 0.23726055 0.00007769 -0.00010353 -0.00000001 VJTIP 2 Mu2.0020 In2.003 In1.016 0.23832583 -0.00005078 0.00008972 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.016 0.24438825 -0.00036709 0.00047445 -0.00000017 VJTIP 2 Mu2.0022 In2.003 In1.016 0.26989553 -0.00029632 0.00040095 -0.00000012 VJTIP 2 Mu2.0023 In2.003 In1.016 0.28738608 0.00045351 -0.00062629 -0.00000028 VJTIP 2 Mu2.0024 In2.003 In1.016 0.28957504 -0.00014479 0.00015673 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.17432403 0.00002793 0.00002282 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.16358591 -0.00003858 -0.00003337 0.00000000 VJTIP 2 Mu2.0003 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0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.017 0.17638717 -0.00018258 0.00020364 -0.00000004 VJTIP 2 Mu2.0017 In2.003 In1.017 0.19274801 -0.00019560 0.00025755 -0.00000005 VJTIP 2 Mu2.0018 In2.003 In1.017 0.20638788 0.00048690 -0.00058819 -0.00000029 VJTIP 2 Mu2.0019 In2.003 In1.017 0.22486775 -0.00042313 0.00055752 -0.00000024 VJTIP 2 Mu2.0020 In2.003 In1.017 0.22593303 0.00011310 -0.00013941 -0.00000002 VJTIP 2 Mu2.0021 In2.003 In1.017 0.23199545 0.00001293 -0.00001631 0.00000000 VJTIP 2 Mu2.0022 In2.003 In1.017 0.25750273 0.00014195 -0.00016776 -0.00000002 VJTIP 2 Mu2.0023 In2.003 In1.017 0.27499329 0.00043413 -0.00062261 -0.00000027 VJTIP 2 Mu2.0024 In2.003 In1.017 0.27718225 -0.00030104 0.00048133 -0.00000014 VJTIP 2 Mu2.0001 In2.004 In1.007 0.04147056 -0.00000188 0.00000286 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 0.05220868 0.00004470 -0.00001792 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.06559968 -0.00001358 0.00000241 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.08700948 0.00003465 -0.00002038 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.09463633 -0.00001414 0.00000701 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.09942379 -0.00001092 0.00001038 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.10389600 0.00005668 -0.00004388 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.11676914 -0.00001366 0.00001642 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.13646794 0.00022400 -0.00015953 -0.00000004 VJTIP 2 Mu2.0010 In2.004 In1.007 0.15185018 -0.00015128 0.00012916 -0.00000002 VJTIP 2 Mu2.0011 In2.004 In1.007 0.16006027 -0.00007734 0.00007185 -0.00000001 VJTIP 2 Mu2.0012 In2.004 In1.007 0.19383092 -0.00006058 0.00006811 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 0.01764151 0.00000619 -0.00000056 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 0.02837963 -0.00000775 0.00000044 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.008 0.04177063 -0.00003252 0.00000566 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.008 0.06318043 0.00001940 -0.00000746 0.00000000 VJTIP 2 Mu2.0005 In2.004 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In1.016 -0.85277487 -0.00004562 -0.00005382 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.84830266 -0.00008653 -0.00002990 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.83542953 0.00022307 0.00030192 0.00000007 VJTIP 2 Mu2.0009 In2.006 In1.016 -0.81573072 -0.00033005 -0.00040501 0.00000013 VJTIP 2 Mu2.0010 In2.006 In1.016 -0.80034848 0.00017870 0.00035018 0.00000006 VJTIP 2 Mu2.0011 In2.006 In1.016 -0.79213839 -0.00000502 0.00003082 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 -0.75836775 0.00005098 0.00004226 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.016 -0.62646182 0.00010935 0.00013995 0.00000002 VJTIP 2 Mu2.0014 In2.006 In1.016 -0.59041630 -0.00040094 -0.00059319 0.00000024 VJTIP 2 Mu2.0015 In2.006 In1.016 -0.56301098 0.00010203 0.00011967 0.00000001 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.56001691 -0.00039126 -0.00049839 0.00000020 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.54365607 0.00038648 0.00047604 0.00000018 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.53001619 -0.00041911 -0.00053119 0.00000022 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.51153632 0.00006255 0.00008233 0.00000001 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.51047104 0.00106697 0.00131066 0.00000140 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.50440862 0.00064402 0.00101848 0.00000066 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.47890134 0.00092026 0.00129972 0.00000120 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.46141079 0.00150493 0.00180753 0.00000272 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.45922183 -0.00072128 -0.00069544 0.00000050 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.92312090 0.00004870 0.00005406 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.91238278 -0.00004160 -0.00000112 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.89899178 0.00010993 0.00015574 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.87758198 -0.00005268 -0.00007692 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.86995513 0.00003642 0.00003285 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.86516767 -0.00005968 -0.00009810 0.00000001 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.86069546 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In2.006 In1.017 -0.52286384 0.00105399 0.00150987 0.00000159 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.51680142 0.00002538 -0.00003018 0.00000000 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.49129414 -0.00013949 -0.00028578 0.00000004 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.47380359 0.00112472 0.00147671 0.00000166 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.47161463 -0.00073238 -0.00120358 0.00000088 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.10206530 0.00001352 0.00001776 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.09132718 -0.00009974 -0.00006668 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.07793617 -0.00006505 -0.00004046 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.05652638 -0.00001018 -0.00000387 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.007 -0.04889953 -0.00000051 -0.00000224 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.007 -0.04411206 -0.00004093 -0.00001129 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.007 -0.03963986 -0.00003074 -0.00000988 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.007 -0.02676672 0.00024339 0.00004888 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.007 -0.00706791 0.00008725 0.00000508 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.007 0.00831433 0.00018563 -0.00001105 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.007 0.01652442 0.00002806 -0.00000362 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.007 0.05029506 -0.00004619 0.00001716 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.007 0.18220099 0.00000490 -0.00000209 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.007 0.21824651 -0.00010910 0.00012006 -0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.007 0.24565182 0.00019704 -0.00025506 -0.00000005 VJTIP 2 Mu2.0016 In2.007 In1.007 0.24864590 -0.00029597 0.00039870 -0.00000012 VJTIP 2 Mu2.0017 In2.007 In1.007 0.26500674 -0.00046870 0.00063702 -0.00000030 VJTIP 2 Mu2.0018 In2.007 In1.007 0.27864662 -0.00001604 0.00001443 0.00000000 VJTIP 2 Mu2.0019 In2.007 In1.007 0.29712649 -0.00043035 0.00059539 -0.00000026 VJTIP 2 Mu2.0020 In2.007 In1.007 0.29819177 0.00104439 -0.00144600 -0.00000151 VJTIP 2 Mu2.0001 In2.007 In1.008 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Mu2.0014 In2.007 In1.008 0.19441746 0.00012930 -0.00013467 -0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.008 0.22182278 -0.00017186 0.00024228 -0.00000004 VJTIP 2 Mu2.0016 In2.007 In1.008 0.22481686 0.00006112 -0.00005662 0.00000000 VJTIP 2 Mu2.0017 In2.007 In1.008 0.24117769 -0.00015431 0.00017243 -0.00000003 VJTIP 2 Mu2.0018 In2.007 In1.008 0.25481757 0.00132835 -0.00177631 -0.00000236 VJTIP 2 Mu2.0019 In2.007 In1.008 0.27329744 -0.00041012 0.00059341 -0.00000024 VJTIP 2 Mu2.0020 In2.007 In1.008 0.27436272 -0.00092231 0.00129637 -0.00000120 VJTIP 2 Mu2.0021 In2.007 In1.008 0.28042514 0.00022967 -0.00031553 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.67925233 0.00000859 0.00007834 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.66851420 0.00001339 0.00002664 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.65512320 0.00004405 0.00002603 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.63371340 0.00001018 -0.00003331 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.62608655 0.00001206 0.00000547 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.62129909 0.00004126 0.00005599 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.009 -0.61682688 0.00001292 0.00000566 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 -0.60395375 -0.00021668 -0.00023435 0.00000005 VJTIP 2 Mu2.0009 In2.007 In1.009 -0.58425494 -0.00009802 -0.00011492 0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.009 -0.56887270 -0.00010412 -0.00020854 0.00000002 VJTIP 2 Mu2.0011 In2.007 In1.009 -0.56066261 0.00000007 -0.00001822 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.009 -0.52689197 0.00003622 0.00004502 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.009 -0.39498603 0.00002480 0.00000633 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.009 -0.35894052 0.00017444 0.00012845 0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.009 -0.33153520 -0.00009667 -0.00004493 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.009 -0.32854112 0.00003364 0.00002197 0.00000000 VJTIP 2 Mu2.0017 In2.007 In1.009 -0.31218029 0.00025557 0.00029656 0.00000008 VJTIP 2 Mu2.0018 In2.007 In1.009 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2 Mu2.0007 In2.007 In1.010 -0.69822471 0.00000970 0.00000322 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 -0.68535157 -0.00017932 -0.00012617 0.00000002 VJTIP 2 Mu2.0009 In2.007 In1.010 -0.66565276 -0.00011535 -0.00007614 0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.010 -0.65027052 -0.00012365 -0.00025246 0.00000003 VJTIP 2 Mu2.0011 In2.007 In1.010 -0.64206044 -0.00007985 -0.00010551 0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.010 -0.60828979 0.00005290 0.00005521 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.010 -0.47638386 -0.00009194 -0.00013815 0.00000001 VJTIP 2 Mu2.0014 In2.007 In1.010 -0.44033834 -0.00016703 -0.00025566 0.00000004 VJTIP 2 Mu2.0015 In2.007 In1.010 -0.41293303 -0.00000566 0.00005406 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.010 -0.40993895 0.00008555 0.00010332 0.00000001 VJTIP 2 Mu2.0017 In2.007 In1.010 -0.39357811 0.00020187 0.00025507 0.00000005 VJTIP 2 Mu2.0018 In2.007 In1.010 -0.37993823 0.00049971 0.00067971 0.00000034 VJTIP 2 Mu2.0019 In2.007 In1.010 -0.36145837 0.00040807 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0.00001753 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.008 -0.08767601 -0.00004543 -0.00001463 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.008 -0.06797720 -0.00003658 -0.00001763 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.008 -0.05259496 0.00005809 0.00002037 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.008 -0.04438487 -0.00006701 -0.00002123 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.008 -0.01061423 0.00003280 0.00000357 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.008 0.12129170 -0.00002609 0.00001146 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.008 0.15733722 -0.00001298 0.00001621 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.008 0.18474254 -0.00001375 0.00003162 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.008 0.18773661 0.00003295 -0.00003137 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.008 0.20409745 0.00001138 -0.00003009 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.008 0.21773733 0.00081178 -0.00099249 -0.00000081 VJTIP 2 Mu2.0019 In2.008 In1.008 0.23621720 -0.00031808 0.00045420 -0.00000014 VJTIP 2 Mu2.0020 In2.008 In1.008 0.23728248 -0.00047615 0.00066958 -0.00000032 VJTIP 2 Mu2.0021 In2.008 In1.008 0.24334490 0.00002238 -0.00005352 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.008 0.26885218 0.00013342 -0.00021478 -0.00000003 VJTIP 2 Mu2.0023 In2.008 In1.008 0.28634273 -0.00021352 0.00035652 -0.00000008 VJTIP 2 Mu2.0024 In2.008 In1.008 0.28853169 -0.00001143 0.00001974 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.71633257 -0.00001323 -0.00000764 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.70559445 -0.00000538 -0.00000018 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.69220344 0.00001200 0.00001320 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.67079365 0.00005148 0.00006671 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.66316679 0.00000296 -0.00001156 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.65837933 0.00004725 0.00005376 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.009 -0.65390712 0.00001684 0.00005118 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 -0.64103399 -0.00013683 -0.00011753 0.00000002 VJTIP 2 Mu2.0009 In2.008 In1.009 -0.62133518 -0.00001599 0.00003772 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.009 -0.60595294 0.00000050 0.00008558 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.009 -0.59774285 0.00003378 0.00006457 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.009 -0.56397221 0.00001867 0.00000258 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.009 -0.43206628 0.00007706 0.00014991 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.009 -0.39602076 -0.00001575 -0.00002851 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.009 -0.36861545 0.00001836 0.00003567 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.009 -0.36562137 0.00000739 -0.00001103 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.009 -0.34926053 0.00034696 0.00031500 0.00000011 VJTIP 2 Mu2.0018 In2.008 In1.009 -0.33562065 -0.00004491 -0.00007467 0.00000000 VJTIP 2 Mu2.0019 In2.008 In1.009 -0.31714078 0.00004567 0.00001143 0.00000000 VJTIP 2 Mu2.0020 In2.008 In1.009 -0.31607550 -0.00060150 -0.00080725 0.00000049 VJTIP 2 Mu2.0021 In2.008 In1.009 -0.31001308 -0.00035010 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In1.010 -0.68735077 0.00000046 0.00009826 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.67914068 -0.00003842 -0.00002119 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.64537003 0.00002511 0.00000616 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.51346410 -0.00002208 0.00000087 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.47741859 -0.00015993 -0.00022983 0.00000004 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.45001327 0.00007555 0.00011634 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.44701919 -0.00004111 -0.00007105 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.43065835 0.00024850 0.00027785 0.00000007 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.41701848 0.00025768 0.00032430 0.00000008 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.39853861 0.00017405 0.00027796 0.00000005 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.39747333 -0.00017108 -0.00027769 0.00000005 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.39141090 0.00019424 0.00038341 0.00000007 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.36590363 0.00018818 0.00023429 0.00000004 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.34841307 0.00002580 0.00003118 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.010 -0.34622411 -0.00011563 -0.00013338 0.00000002 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.80532089 0.00000761 0.00001559 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.79458276 0.00000514 0.00000209 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.78119176 -0.00007853 -0.00001867 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.75978196 -0.00002493 -0.00005561 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.75215511 -0.00006150 -0.00004867 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.74736765 0.00002638 0.00001458 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.74289544 -0.00000475 -0.00000346 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 -0.73002231 0.00001667 -0.00016140 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 -0.71032350 0.00001851 -0.00006411 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.011 -0.69494126 -0.00009670 -0.00026951 0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.011 -0.68673117 0.00005697 0.00002308 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.011 -0.65296052 -0.00000583 0.00001606 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 -0.52105459 0.00005199 0.00004511 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.011 -0.48500908 0.00011764 0.00019391 0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.011 -0.45760376 -0.00018013 -0.00028016 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.011 -0.45460968 0.00014023 0.00020028 0.00000003 VJTIP 2 Mu2.0017 In2.008 In1.011 -0.43824885 0.00016102 0.00014650 0.00000002 VJTIP 2 Mu2.0018 In2.008 In1.011 -0.42460897 -0.00059685 -0.00074569 0.00000045 VJTIP 2 Mu2.0019 In2.008 In1.011 -0.40612910 0.00038244 0.00039746 0.00000015 VJTIP 2 Mu2.0020 In2.008 In1.011 -0.40506382 0.00029457 0.00059233 0.00000017 VJTIP 2 Mu2.0021 In2.008 In1.011 -0.39900140 -0.00004225 -0.00020259 0.00000001 VJTIP 2 Mu2.0022 In2.008 In1.011 -0.37349412 -0.00012218 -0.00018881 0.00000002 VJTIP 2 Mu2.0023 In2.008 In1.011 -0.35600357 0.00042552 0.00050746 0.00000022 VJTIP 2 Mu2.0024 In2.008 In1.011 -0.35381461 0.00002850 0.00000317 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.87894779 0.00000443 -0.00000410 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.86820967 -0.00002684 -0.00003962 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.85481866 0.00000701 -0.00000134 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.83340887 -0.00006432 -0.00008063 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.82578202 0.00001474 0.00001110 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.82099455 -0.00006258 -0.00007424 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.81652234 -0.00004532 -0.00003977 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.80364921 0.00000347 0.00002535 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 -0.78395040 -0.00012400 -0.00012669 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.012 -0.76856816 -0.00000892 0.00003125 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.012 -0.76035807 -0.00003218 -0.00002356 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.72658743 0.00001030 0.00000827 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.59468150 -0.00010384 -0.00009935 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.55863598 -0.00021992 -0.00029528 0.00000006 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.53123067 0.00011566 0.00017216 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.52823659 -0.00016658 -0.00029553 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.51187575 -0.00023842 -0.00035902 0.00000009 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.49823587 0.00013327 0.00018601 0.00000002 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.47975600 0.00042409 0.00061240 0.00000026 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.47869072 0.00046670 0.00068344 0.00000032 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.47262830 0.00055426 0.00083995 0.00000047 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.44712102 0.00025079 0.00034864 0.00000009 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.42963047 -0.00009982 -0.00012542 0.00000001 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.42744151 -0.00006256 -0.00008652 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 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Mu2.0014 In2.008 In1.013 -0.56820143 -0.00013098 -0.00018749 0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.013 -0.54079612 0.00017995 0.00027131 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.013 -0.53780204 0.00015613 0.00029236 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.013 -0.52144120 -0.00007499 -0.00008958 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.013 -0.50780132 0.00054777 0.00084120 0.00000046 VJTIP 2 Mu2.0019 In2.008 In1.013 -0.48932145 0.00068814 0.00105251 0.00000072 VJTIP 2 Mu2.0020 In2.008 In1.013 -0.48825617 0.00030927 0.00035632 0.00000011 VJTIP 2 Mu2.0021 In2.008 In1.013 -0.48219375 -0.00032916 -0.00041481 0.00000014 VJTIP 2 Mu2.0022 In2.008 In1.013 -0.45668647 -0.00027754 -0.00041118 0.00000011 VJTIP 2 Mu2.0023 In2.008 In1.013 -0.43919592 0.00026518 0.00045644 0.00000012 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.43700696 -0.00008104 -0.00004486 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.92007987 -0.00000578 -0.00001022 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.90934175 0.00007828 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0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.88826378 -0.00001529 0.00000181 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.88063693 0.00008317 0.00010544 0.00000001 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.87584946 -0.00002423 -0.00002785 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.87137726 -0.00008613 -0.00009460 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.85850412 -0.00017498 -0.00010482 0.00000002 VJTIP 2 Mu2.0009 In2.008 In1.015 -0.83880531 -0.00019111 -0.00015159 0.00000003 VJTIP 2 Mu2.0010 In2.008 In1.015 -0.82342307 -0.00023328 -0.00016963 0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.015 -0.81521298 -0.00006863 -0.00004894 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 -0.78144234 0.00003157 0.00001877 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 -0.64953641 -0.00036768 -0.00043140 0.00000016 VJTIP 2 Mu2.0014 In2.008 In1.015 -0.61349089 0.00006041 0.00006623 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 -0.58608558 -0.00006147 -0.00009063 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.015 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In1.016 -0.92478520 -0.00004281 -0.00003817 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.92031300 0.00000476 0.00000542 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.90743986 -0.00002337 0.00000286 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.88774105 0.00022924 0.00025601 0.00000006 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.87235881 0.00020058 0.00020723 0.00000004 VJTIP 2 Mu2.0011 In2.009 In1.016 -0.86414872 0.00018160 0.00020058 0.00000004 VJTIP 2 Mu2.0012 In2.009 In1.016 -0.83037808 0.00005636 0.00005995 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.016 -0.69847215 -0.00021369 -0.00028415 0.00000006 VJTIP 2 Mu2.0014 In2.009 In1.016 -0.66242663 0.00033531 0.00044487 0.00000015 VJTIP 2 Mu2.0015 In2.009 In1.016 -0.63502132 0.00036431 0.00048760 0.00000018 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.63202724 0.00104214 0.00145504 0.00000152 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.61566640 -0.00020242 -0.00025427 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.016 -0.60202652 0.00068929 0.00087972 0.00000061 VJTIP 2 Mu2.0019 In2.009 In1.016 -0.58354665 0.00073313 0.00098553 0.00000072 VJTIP 2 Mu2.0020 In2.009 In1.016 -0.58248137 0.00082020 0.00107279 0.00000088 VJTIP 2 Mu2.0021 In2.009 In1.016 -0.57641895 -0.00086330 -0.00114916 0.00000099 VJTIP 2 Mu2.0022 In2.009 In1.016 -0.55091168 -0.00081323 -0.00112731 0.00000092 VJTIP 2 Mu2.0023 In2.009 In1.016 -0.53342112 0.00001298 0.00003698 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.016 -0.53123216 -0.00012785 -0.00018628 0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.99513124 0.00003946 0.00004484 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.98439312 -0.00023074 -0.00025882 0.00000006 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.97100211 0.00020214 0.00022172 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.94959232 0.00014296 0.00014617 0.00000002 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.94196547 0.00006457 0.00007475 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.93717800 -0.00004294 -0.00005249 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.93270579 0.00000676 0.00001256 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.91983266 -0.00032486 -0.00036586 0.00000012 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.90013385 0.00010818 0.00010745 0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.88475161 0.00021041 0.00021731 0.00000005 VJTIP 2 Mu2.0011 In2.009 In1.017 -0.87654152 0.00014709 0.00015636 0.00000002 VJTIP 2 Mu2.0012 In2.009 In1.017 -0.84277088 -0.00001705 -0.00002468 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.71086495 -0.00003994 -0.00004442 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.67481943 0.00061687 0.00082468 0.00000051 VJTIP 2 Mu2.0015 In2.009 In1.017 -0.64741412 0.00078346 0.00108745 0.00000085 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.64442004 -0.00068458 -0.00095364 0.00000065 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.62805920 -0.00020404 -0.00026218 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.61441932 0.00077739 0.00094605 0.00000074 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59593945 0.00080926 0.00107438 0.00000087 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59487417 0.00017172 0.00023492 0.00000004 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.58881175 -0.00050208 -0.00065525 0.00000033 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.56330447 -0.00071229 -0.00097176 0.00000069 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.54581392 -0.00015813 -0.00025711 0.00000004 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.54362496 -0.00000226 -0.00000071 0.00000000 VJTIM 1 Mu1.0006 In1.004 In1.003 4.22997303 0.16002733 -0.03792815 -0.00606954 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.09752137 -0.00000641 -0.00000343 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.04260080 0.00000567 0.00000164 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.10618043 -0.00001356 0.00001142 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.17003681 -0.00000069 0.00000820 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.18057566 -0.00002791 0.00004714 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.18730975 0.00007520 -0.00011364 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.20745547 -0.00001375 0.00001568 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.27783788 0.00000782 -0.00001187 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.12135042 -0.00001837 0.00000853 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.06642984 0.00001701 -0.00000096 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.08235139 -0.00019090 0.00008574 -0.00000002 VJTIM 1 Mu1.0004 In1.009 In1.008 0.14620777 -0.00010510 0.00005680 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.15674662 -0.00001242 -0.00021348 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.16348070 0.00020507 0.00022667 0.00000005 VJTIM 1 Mu1.0007 In1.009 In1.008 0.18362642 -0.00000488 -0.00001037 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.25400884 0.00001570 -0.00002080 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.17891920 -0.00000738 -0.00000730 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.12399862 0.00001116 0.00000746 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.02478261 -0.00008960 0.00001396 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.08863899 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0.00001983 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.008 -0.02597291 -0.00000740 -0.00000367 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.008 -0.01543405 0.00000089 -0.00000552 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.008 -0.00869997 0.00028973 0.00000583 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.008 0.01144575 -0.00005843 0.00000322 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.008 0.08182817 0.00003997 -0.00001771 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.008 0.13184234 0.00010805 -0.00004910 -0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.008 0.22723658 0.00002210 -0.00000206 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.008 0.22806863 0.00002213 -0.00001856 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.008 0.23489658 0.00011279 -0.00010902 -0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.008 0.27531182 -0.00006447 0.00007102 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.008 0.27613072 -0.00010901 0.00010416 -0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.008 0.28402956 -0.00028834 0.00027342 -0.00000008 VJTIM 1 Mu1.0001 In1.013 In1.009 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1 Mu1.0014 In1.013 In1.009 -0.27722726 0.00006789 0.00009821 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.26932842 -0.00041222 -0.00057390 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.25050038 0.00003465 0.00004109 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24570528 -0.00010194 -0.00013142 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20715987 0.00092963 0.00093960 0.00000087 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19754478 0.00094181 0.00092038 0.00000087 VJTIM 1 Mu1.0020 In1.013 In1.009 0.04558158 0.00039647 -0.00010746 -0.00000004 VJTIM 1 Mu1.0021 In1.013 In1.009 0.04887137 -0.00029434 0.00008719 -0.00000003 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.92828689 -0.00003517 -0.00005992 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.87336632 0.00005190 0.00007950 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.72458509 -0.00018197 -0.00014801 0.00000003 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.66072871 0.00006474 -0.00001031 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.65018986 -0.00003073 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In1.010 -0.28855770 -0.00001256 0.00000054 0.00000000 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.27894261 0.00067698 0.00079648 0.00000054 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.03581624 -0.00010462 -0.00001865 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.03252645 -0.00080900 -0.00015066 0.00000012 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.93587739 0.00008624 0.00005155 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.88095681 -0.00011389 -0.00013258 0.00000002 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.73217558 -0.00022252 -0.00019632 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.66831920 -0.00035896 -0.00036020 0.00000013 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.65778035 -0.00004680 -0.00022660 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.65104627 -0.00158006 -0.00160995 0.00000254 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.63090055 0.00005683 0.00006705 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.56051813 -0.00002530 -0.00002896 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.51050396 -0.00030155 -0.00035792 0.00000011 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.41510972 0.00008150 0.00008790 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.41427767 0.00001196 -0.00001219 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.40744972 -0.00004554 -0.00007323 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.36703448 0.00000209 0.00007812 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.36621558 0.00013385 0.00018338 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.35831674 -0.00025688 -0.00021912 0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.33948870 -0.00012397 -0.00020202 0.00000003 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.33469360 0.00025855 0.00034310 0.00000009 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29614819 0.00072513 0.00084071 0.00000061 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28653310 -0.00100887 -0.00117548 0.00000119 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.04340674 -0.00004720 -0.00001036 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04011694 0.00241859 0.00054795 0.00000133 VJTIM 1 Mu1.0001 In1.013 In1.012 -1.00950429 0.00002575 0.00000376 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.95458372 -0.00002586 -0.00001979 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.80580248 0.00032241 0.00024339 0.00000008 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.74194611 0.00029896 0.00036526 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.73140726 0.00017639 0.00006058 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.72467317 -0.00057096 -0.00053274 0.00000030 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.70452745 0.00003093 0.00002983 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.63414503 -0.00004782 -0.00006135 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58413086 -0.00008035 -0.00008484 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48873662 0.00003952 0.00005376 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.48790457 0.00016963 0.00014379 0.00000002 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.48107662 -0.00027486 -0.00022613 0.00000006 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.44066138 -0.00016917 -0.00018012 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.43984248 -0.00002625 -0.00000915 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.43194364 0.00026697 0.00026394 0.00000007 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.41311560 -0.00010123 -0.00009274 0.00000001 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.40832050 -0.00001949 -0.00001047 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.36977509 -0.00032764 -0.00038576 0.00000013 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.36016000 -0.00027298 -0.00032724 0.00000009 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.11703364 -0.00053193 -0.00034499 0.00000018 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.11374385 0.00047549 0.00031055 0.00000015 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.30126867 -0.00003145 -0.00003572 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.24634810 -0.00003299 -0.00002904 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.09756687 0.00035779 0.00019416 0.00000007 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.03371049 0.00032343 0.00005977 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.02317164 -0.00050671 -0.00007292 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.01643756 -0.00024660 -0.00002395 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00370816 0.00001175 -0.00000037 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.07409058 -0.00006451 0.00002642 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12410476 -0.00000226 -0.00001047 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.21949899 -0.00002054 0.00002279 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.22033104 0.00006821 -0.00006443 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22715899 -0.00013319 0.00013723 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26757423 0.00017383 -0.00016984 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.26839313 -0.00028248 0.00028781 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27629198 0.00012866 -0.00012011 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29512001 -0.00026748 0.00027891 -0.00000007 VJTIM 1 Mu1.0017 In1.014 In1.007 0.29991512 -0.00020759 0.00020347 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.32509772 -0.00001205 0.00000575 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.27017715 -0.00004839 -0.00000847 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.12139592 0.00006291 0.00002544 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.05753954 0.00021116 0.00004327 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.04700069 -0.00034863 0.00006466 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.04026660 -0.00022954 0.00002181 -0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.02012088 0.00002657 0.00000277 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.05026153 0.00000310 -0.00000382 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.10027571 0.00006088 -0.00001616 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19566995 -0.00003334 0.00004324 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19650200 0.00002245 -0.00001491 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20332994 0.00002898 -0.00006109 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24374519 0.00003623 -0.00001287 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24456409 -0.00012690 0.00012161 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25246293 -0.00021924 0.00020963 -0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27129096 -0.00012990 0.00010526 -0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27608607 0.00006814 -0.00002801 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.87845570 0.00010354 0.00006966 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.82353513 0.00009596 0.00010344 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.67475390 -0.00236412 -0.00229862 0.00000543 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.61089752 -0.00085196 -0.00086833 0.00000074 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.60035867 0.00133697 0.00137517 0.00000184 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.59362458 0.00049410 0.00059741 0.00000030 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.57347886 -0.00000885 0.00000249 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.50309645 0.00009279 0.00007868 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.45308227 0.00000336 0.00000711 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.35768803 0.00009932 0.00007820 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.35685599 0.00000880 -0.00008399 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.35002804 0.00010907 0.00021632 0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.30961279 -0.00019655 -0.00018974 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.30879389 0.00037688 0.00043238 0.00000016 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.30089505 -0.00018357 -0.00022169 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.28206702 0.00044592 0.00049179 0.00000022 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.27727191 0.00039269 0.00041962 0.00000016 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.23872651 -0.00031646 -0.00036088 0.00000011 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.22911142 0.00013298 0.00013230 0.00000002 VJTIM 1 Mu1.0020 In1.014 In1.009 0.01401495 -0.00046347 0.00003549 -0.00000002 VJTIM 1 Mu1.0021 In1.014 In1.009 0.01730474 0.00054068 -0.00005077 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.010 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Mu1.0014 In1.014 In1.010 -0.39019172 0.00020317 0.00024357 0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38229288 -0.00032465 -0.00038843 0.00000013 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36346484 -0.00002661 -0.00002492 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35866974 0.00002120 0.00003072 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.32012433 -0.00010059 -0.00011185 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31050924 -0.00021095 -0.00025747 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.06738288 -0.00008141 -0.00002396 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.06409309 -0.00052051 -0.00019793 0.00000010 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.96744402 0.00003248 0.00000898 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.91252345 0.00012217 0.00002061 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.76374222 -0.00101085 -0.00086091 0.00000087 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.69988584 -0.00030661 -0.00026081 0.00000008 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.68934699 0.00097834 0.00046590 0.00000046 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.68261290 0.00072633 0.00041279 0.00000030 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.66246718 -0.00007831 -0.00008879 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.59208477 -0.00000021 0.00002409 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54207059 -0.00027871 -0.00029185 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44667635 0.00021913 0.00023606 0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44584430 0.00008925 0.00002072 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.43901636 -0.00019674 -0.00028827 0.00000006 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.39860111 -0.00007650 0.00003522 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.39778221 0.00040719 0.00045954 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.38988337 0.00032229 0.00038359 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.37105534 0.00023172 0.00025697 0.00000006 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36626023 -0.00007469 -0.00011625 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 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VJTIM 1 Mu1.0010 In1.014 In1.012 -0.52030326 0.00028417 0.00028779 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.51947121 0.00028567 0.00028040 0.00000008 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.51264326 -0.00017858 -0.00015129 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.47222801 -0.00021205 -0.00021250 0.00000005 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.47140911 0.00019212 0.00022103 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.46351027 -0.00001372 -0.00004279 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.44468224 -0.00032135 -0.00034413 0.00000011 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.43988713 -0.00030461 -0.00033994 0.00000010 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.40134173 -0.00004851 -0.00003491 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.39172664 -0.00034396 -0.00040556 0.00000014 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.14860027 -0.00030727 -0.00022968 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.14531048 0.00057884 0.00042666 0.00000025 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.05063637 0.00003153 0.00005060 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.99571580 -0.00004960 0.00004774 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.84693457 0.00058849 0.00043161 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.78307819 -0.00077794 -0.00074754 0.00000058 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.77253934 0.00008306 0.00046190 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.76580526 -0.00035202 -0.00008245 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74565954 0.00002604 0.00004688 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.67527712 0.00008443 0.00007274 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62526294 0.00012915 0.00013649 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.52986871 -0.00024052 -0.00025669 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52903666 -0.00015002 -0.00006386 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52220871 0.00046562 0.00055340 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48179346 0.00000155 -0.00009337 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48097456 -0.00029910 -0.00033280 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47307572 -0.00020742 -0.00023402 0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45424769 0.00033731 0.00037235 0.00000013 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44945258 0.00004203 0.00006938 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41090718 0.00019110 0.00020696 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40129209 -0.00017652 -0.00029057 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.15816572 0.00067305 0.00051899 0.00000035 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.15487593 -0.00127654 -0.00100961 0.00000129 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.31499150 0.00000742 0.00000749 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.26007093 0.00000301 0.00000168 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.11128970 -0.00015975 -0.00009659 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.04743332 -0.00029151 -0.00007608 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.03689447 0.00009472 0.00002406 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.03016039 0.00003798 0.00000977 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.01001467 0.00001949 0.00000091 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.06036775 0.00000391 -0.00000150 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.11038193 -0.00002886 0.00001974 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20577616 0.00000951 -0.00000918 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20660821 0.00000673 -0.00000690 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21343616 0.00006697 -0.00006447 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25385141 -0.00005652 0.00007265 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25467031 0.00014741 -0.00013144 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26256915 -0.00000108 0.00000334 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.28139718 0.00001652 -0.00001576 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28619229 0.00018416 -0.00018259 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.33882055 0.00000620 0.00001330 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.28389998 0.00001106 -0.00001696 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.13511874 0.00005742 0.00006046 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.07126237 -0.00013121 -0.00002772 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.06072352 0.00007103 -0.00004717 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.05398943 0.00029504 -0.00001059 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.03384371 -0.00003733 -0.00000461 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.03653871 0.00005922 -0.00001229 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08655288 0.00004231 -0.00002120 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18194712 0.00007779 -0.00006666 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18277917 -0.00004665 0.00005277 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.18960712 0.00016990 -0.00016125 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23002236 0.00025269 -0.00023442 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.23084126 0.00015352 -0.00014506 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.23874010 -0.00050997 0.00048641 -0.00000025 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25756814 0.00012738 -0.00011584 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26236324 -0.00007611 0.00005374 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.89217853 -0.00003515 -0.00003807 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.83725796 -0.00001202 -0.00000872 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.68847673 0.00111221 0.00106764 0.00000119 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.62462035 0.00074872 0.00074690 0.00000056 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.61408150 -0.00027036 -0.00030875 0.00000008 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.60734741 0.00000269 0.00000939 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.58720169 -0.00003586 -0.00003627 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.51681928 -0.00001489 -0.00002588 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46680510 0.00006081 0.00007161 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.37141086 -0.00006461 -0.00005086 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.37057881 -0.00000766 0.00000799 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36375086 -0.00001943 -0.00006141 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32333562 0.00008206 0.00012216 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32251672 -0.00017939 -0.00020469 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31461788 0.00007945 0.00004881 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29578985 -0.00008344 -0.00007967 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.29099474 -0.00034853 -0.00036090 0.00000013 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.25244933 -0.00053619 -0.00060190 0.00000032 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24283425 0.00060678 0.00067954 0.00000041 VJTIM 1 Mu1.0020 In1.015 In1.009 0.00029212 0.00027317 -0.00000044 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.00358191 -0.00030412 0.00000581 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 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Mu1.0014 In1.015 In1.010 -0.40391455 -0.00005642 -0.00004455 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39601570 -0.00025217 -0.00025982 0.00000007 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37718767 0.00011284 0.00012997 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37239256 -0.00007872 -0.00009759 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33384716 0.00014582 0.00016844 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32423207 0.00028387 0.00033194 0.00000009 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.08110571 0.00072095 0.00032281 0.00000023 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.07781591 -0.00011762 -0.00005240 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.98116685 0.00000050 -0.00000367 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.92624628 -0.00006924 -0.00002860 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.77746504 0.00057680 0.00042280 0.00000024 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.71360867 0.00030979 0.00024882 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.70306981 -0.00024384 -0.00007186 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.69633573 -0.00091367 -0.00064540 0.00000059 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.67619001 0.00005596 0.00004459 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.60580759 -0.00008743 -0.00009976 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55579342 -0.00010836 -0.00012250 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.46039918 -0.00012950 -0.00015147 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.45956713 -0.00015243 -0.00010631 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45273918 0.00023192 0.00019651 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41232394 -0.00066758 -0.00066133 0.00000044 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.41150504 -0.00020288 -0.00024006 0.00000005 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40360620 0.00096831 0.00100162 0.00000097 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38477816 -0.00023280 -0.00023637 0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.37998306 0.00011391 0.00013491 0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34143765 -0.00029130 -0.00033210 0.00000010 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33182256 -0.00040476 -0.00046870 0.00000019 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08869620 -0.00086488 -0.00046495 0.00000040 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08540641 0.00042340 0.00022423 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.05479375 -0.00000909 -0.00001348 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.99987318 0.00003998 0.00002644 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.85109195 0.00089022 0.00070505 0.00000063 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.78723557 -0.00062783 -0.00053175 0.00000033 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.77669672 0.00023571 0.00020383 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.76996263 0.00034987 0.00027577 0.00000010 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.74981691 0.00001201 0.00001146 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.67943450 -0.00000307 -0.00000719 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.62942032 -0.00006690 -0.00008247 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53402608 -0.00013071 -0.00013287 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53319403 -0.00014930 -0.00012093 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52636608 0.00008521 0.00008746 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48595084 0.00005145 0.00007081 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48513194 0.00001382 0.00001071 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47723310 0.00018859 0.00019951 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45840507 0.00001487 0.00003885 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45360996 0.00029958 0.00029446 0.00000009 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41506455 0.00045233 0.00054548 0.00000025 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40544947 -0.00029219 -0.00037872 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.16232310 0.00028852 0.00019498 0.00000006 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.15903331 0.00052240 0.00041732 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.06435920 0.00003604 0.00001304 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.00943863 -0.00001104 -0.00004254 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.86065740 -0.00015596 -0.00009089 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.79680102 0.00040190 0.00035485 0.00000014 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.78626217 -0.00007558 -0.00021016 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.77952808 0.00003052 -0.00010718 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.75938236 -0.00003786 -0.00002792 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.68899995 0.00013204 0.00013364 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63898577 0.00002997 0.00001451 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54359153 -0.00003648 -0.00002780 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54275948 -0.00032385 -0.00035385 0.00000011 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53593153 0.00034920 0.00031870 0.00000011 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49551629 0.00055327 0.00059105 0.00000033 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49469739 0.00007605 0.00004733 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48679855 -0.00071684 -0.00067114 0.00000048 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46797052 0.00009480 0.00007207 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46317541 0.00010196 0.00009052 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42463000 -0.00031193 -0.00038699 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41501492 -0.00001113 -0.00004970 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.17188855 0.00059091 0.00054273 0.00000032 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16859876 0.00019820 0.00012102 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.09592583 0.00003241 0.00001638 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.04100526 0.00003633 -0.00000377 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.89222403 0.00068287 0.00042201 0.00000029 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.82836765 -0.00034101 -0.00028088 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.81782880 0.00021055 0.00016332 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.81109472 0.00041423 0.00031416 0.00000013 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.79094900 -0.00004481 -0.00003488 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.72056658 0.00010743 0.00011029 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.67055240 0.00001867 0.00001164 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57515817 -0.00035689 -0.00033990 0.00000012 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57432612 -0.00062781 -0.00058902 0.00000037 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56749817 0.00061986 0.00058666 0.00000036 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52708292 0.00056269 0.00062592 0.00000035 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52626403 -0.00037418 -0.00042884 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51836518 -0.00027598 -0.00019175 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.49953715 0.00013717 0.00013202 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49474204 0.00005503 0.00007617 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 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Mu1.0010 In1.016 In1.007 0.17501699 0.00002556 -0.00001437 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17584904 -0.00000877 0.00001129 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18267698 0.00007200 -0.00006594 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22309223 -0.00001371 0.00001134 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22391113 0.00014678 -0.00013627 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.23180997 0.00003150 -0.00004130 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.25063800 -0.00020644 0.00020257 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25543311 0.00024724 -0.00022418 -0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29397851 0.00047195 -0.00052055 -0.00000025 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.36957973 -0.00005300 -0.00003071 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.31465915 0.00003229 0.00000028 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.16587792 -0.00021634 -0.00016991 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.10202155 -0.00010620 -0.00001855 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.09148269 -0.00016106 -0.00000932 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.08474861 0.00043675 -0.00012517 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.06460289 -0.00002234 0.00000274 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.00577953 -0.00007173 0.00000273 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05579370 -0.00007547 0.00002523 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15118794 0.00004326 -0.00003929 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.15201999 0.00003803 -0.00004998 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.15884794 -0.00006944 0.00009776 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.19926318 -0.00025936 0.00024119 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.20008208 0.00011258 -0.00009768 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.20798092 0.00025904 -0.00025674 -0.00000007 VJTIM 1 Mu1.0016 In1.016 In1.008 0.22680896 -0.00018275 0.00018186 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.23160406 -0.00011186 0.00007123 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.27014947 0.00025777 -0.00024668 -0.00000006 VJTIM 1 Mu1.0019 In1.016 In1.008 0.27976456 0.00016188 -0.00020826 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.92293771 0.00005168 0.00003564 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.86801714 -0.00002703 -0.00001619 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.71923590 0.00086057 0.00081773 0.00000070 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.65537953 0.00083200 0.00082571 0.00000069 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.64484067 0.00032858 0.00029774 0.00000010 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.63810659 -0.00065206 -0.00062448 0.00000041 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.61796087 -0.00002139 -0.00001752 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.54757845 0.00003530 0.00002286 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49756428 0.00011920 0.00013726 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.40217004 -0.00001821 -0.00000394 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40133799 -0.00000593 -0.00001083 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39451004 -0.00007132 -0.00010784 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35409480 0.00015947 0.00019921 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.35327590 -0.00012052 -0.00016764 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34537706 0.00001171 -0.00006136 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32654902 0.00024247 0.00032023 0.00000008 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.32175392 -0.00052175 -0.00054377 0.00000028 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.28320851 -0.00091846 -0.00104794 0.00000096 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27359342 0.00062458 0.00070993 0.00000044 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.03046706 -0.00007613 -0.00001152 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02717727 -0.00076702 -0.00011376 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.010 -1.00433553 -0.00008486 -0.00006744 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.94941496 0.00009005 0.00007333 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.80063373 -0.00005496 -0.00005460 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.73677735 -0.00005194 -0.00000693 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.72623850 -0.00012594 -0.00010613 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.71950442 0.00116503 0.00108057 0.00000126 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.69935870 -0.00005806 -0.00006565 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.62897628 -0.00003139 -0.00002282 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57896210 0.00001287 0.00001067 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48356787 -0.00005440 -0.00003116 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48273582 -0.00004330 -0.00005456 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47590787 -0.00010690 -0.00011079 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43549262 -0.00023520 -0.00021980 0.00000005 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43467373 -0.00004524 -0.00004515 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42677488 0.00037797 0.00035607 0.00000013 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40794685 0.00001261 0.00001286 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40315174 -0.00022021 -0.00024185 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36460634 -0.00007067 -0.00008836 0.00000001 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35499125 0.00047803 0.00058196 0.00000028 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.11186488 -0.00056994 -0.00036083 0.00000021 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.10857509 0.00000249 0.00005939 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.01192603 0.00017729 0.00009364 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.95700545 -0.00010364 -0.00005833 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.80822422 0.00221169 0.00197659 0.00000437 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.74436784 0.00049197 0.00038774 0.00000019 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.73382899 0.00095029 0.00072144 0.00000069 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.72709491 -0.00174245 -0.00115895 0.00000202 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.70694919 0.00007252 0.00006218 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.63656677 0.00020031 0.00017386 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58655260 0.00023587 0.00022662 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.49115836 -0.00010473 -0.00013098 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.49032631 -0.00013170 -0.00014611 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48349836 0.00026747 0.00028056 0.00000008 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44308312 0.00084694 0.00094613 0.00000080 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.44226422 -0.00023181 -0.00026235 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43436538 -0.00102877 -0.00113404 0.00000117 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41553734 0.00045033 0.00053897 0.00000024 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.41074224 0.00029874 0.00032540 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37219683 -0.00077713 -0.00090457 0.00000070 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36258174 -0.00019970 -0.00026582 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.11945538 0.00112896 0.00077989 0.00000088 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.11616558 -0.00167574 -0.00110640 0.00000185 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.08555293 -0.00001307 -0.00001271 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.03063236 0.00005849 0.00003868 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.88185112 0.00056432 0.00042778 0.00000024 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.81799475 -0.00025652 -0.00023968 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.80745590 0.00031395 0.00024027 0.00000008 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.80072181 0.00053778 0.00044586 0.00000024 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.78057609 0.00001647 0.00000758 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.71019367 -0.00002310 -0.00002775 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.66017950 0.00004846 0.00002810 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56478526 -0.00004952 -0.00004156 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56395321 -0.00017767 -0.00014057 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55712526 0.00000402 0.00000670 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51671002 -0.00007785 -0.00004317 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51589112 -0.00000767 -0.00000802 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50799228 0.00015970 0.00013622 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.48916424 -0.00013706 -0.00014282 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48436914 0.00038162 0.00036510 0.00000014 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44582373 0.00017822 0.00021803 0.00000004 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43620864 0.00021587 0.00023634 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19308228 -0.00054212 -0.00048533 0.00000026 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.18979249 -0.00023185 -0.00013736 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.09511838 -0.00010634 -0.00002544 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.04019781 0.00008998 0.00002150 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.89141657 -0.00082166 -0.00061379 0.00000050 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.82756020 -0.00006119 -0.00007324 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.81702135 -0.00015848 -0.00001369 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.81028726 0.00069923 0.00025862 0.00000018 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.79014154 -0.00001429 -0.00001542 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.71975912 -0.00017593 -0.00011944 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.66974495 -0.00016579 -0.00015750 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57435071 0.00013633 0.00012946 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57351866 0.00052015 0.00049869 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56669071 -0.00100586 -0.00106590 0.00000107 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52627547 -0.00061155 -0.00064971 0.00000040 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52545657 0.00008429 0.00007330 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51755773 0.00087457 0.00100825 0.00000088 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.49872969 -0.00014064 -0.00017604 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49393459 0.00013949 0.00011747 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45538918 0.00014579 0.00015007 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44577409 0.00061474 0.00070225 0.00000043 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20264773 -0.00066028 -0.00068156 0.00000045 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.19935794 0.00182546 0.00171057 0.00000312 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.12668501 -0.00010766 -0.00007828 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.07176444 0.00017541 0.00007795 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.92298321 0.00406169 0.00322639 0.00001310 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.85912683 -0.00095944 -0.00076094 0.00000073 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.84858798 0.00093190 0.00069066 0.00000064 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.84185390 0.00141618 0.00107957 0.00000153 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.82170818 -0.00001468 -0.00002530 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.75132576 -0.00009270 -0.00004708 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.70131158 -0.00017254 -0.00014370 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60591735 -0.00018181 -0.00016069 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60508530 0.00020038 0.00027804 0.00000006 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.59825735 -0.00075971 -0.00086145 0.00000065 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.55784210 -0.00039495 -0.00025179 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55702320 -0.00025516 -0.00030478 0.00000008 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.54912436 0.00086569 0.00093940 0.00000081 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.53029633 0.00009513 0.00007480 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52550122 0.00030322 0.00031427 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48695582 0.00013616 0.00014271 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47734073 0.00009495 0.00014606 0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23421436 -0.00026482 -0.00032713 0.00000009 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.23092457 0.00171656 0.00167414 0.00000287 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.14040784 0.00002203 0.00003143 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.08548727 -0.00002885 -0.00001661 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.93670604 -0.00164524 -0.00136128 0.00000224 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.87284966 0.00053259 0.00040970 0.00000022 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.86231081 -0.00016896 -0.00011702 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.85557672 -0.00038275 -0.00028165 0.00000011 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.83543100 -0.00001823 -0.00002359 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.76504859 -0.00006652 -0.00005052 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.71503441 -0.00008979 -0.00008455 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61964017 0.00002576 0.00003768 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.61880812 -0.00030282 -0.00028828 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.61198017 0.00043684 0.00043914 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.57156493 -0.00062085 -0.00060788 0.00000038 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.57074603 0.00001907 0.00002695 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.56284719 0.00075953 0.00070971 0.00000054 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.54401916 -0.00019552 -0.00020016 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.53922405 -0.00020243 -0.00018694 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.50067864 -0.00038353 -0.00043945 0.00000017 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.49106356 0.00035697 0.00043211 0.00000015 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24793719 -0.00121009 -0.00130650 0.00000158 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24464740 0.00079502 0.00090198 0.00000072 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.35814348 -0.00002176 -0.00002250 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.30322291 -0.00002123 -0.00002288 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.15444167 0.00016249 0.00012339 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.09058530 0.00001122 0.00000201 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.08004645 -0.00038292 -0.00018943 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.07331236 -0.00003616 -0.00000376 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.05316664 0.00001393 0.00000269 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.01721578 -0.00002980 0.00000190 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06722995 -0.00004266 0.00001565 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16262419 -0.00005113 0.00003809 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16345624 -0.00002009 0.00001187 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.17028419 0.00000658 -0.00000581 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.21069943 0.00019416 -0.00017027 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21151833 -0.00003392 0.00003138 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.21941717 -0.00011001 0.00011254 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23824521 -0.00025597 0.00023551 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24304031 0.00004797 -0.00004726 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28158572 0.00038832 -0.00042551 -0.00000017 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29120081 -0.00032819 0.00033924 -0.00000011 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.38197252 -0.00004321 -0.00001697 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.32705195 -0.00000342 0.00000985 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.17827072 -0.00010686 -0.00010535 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.11441434 0.00005292 0.00003164 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.10387549 -0.00032867 0.00011843 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.09714141 0.00017840 -0.00001288 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.07699569 -0.00001497 -0.00000002 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 -0.00661327 -0.00005414 -0.00000249 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04340091 0.00000292 -0.00000179 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.13879514 -0.00000122 0.00000279 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.13962719 -0.00001916 0.00000185 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14645514 0.00000322 0.00001086 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18687038 -0.00010809 0.00011707 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.008 0.18768928 -0.00001899 0.00002056 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19558813 0.00010886 -0.00013983 -0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21441616 -0.00017734 0.00014616 -0.00000003 VJTIM 1 Mu1.0017 In1.017 In1.008 0.21921127 -0.00015778 0.00013910 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.25775667 0.00022558 -0.00022255 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26737176 0.00028509 -0.00022504 -0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.93533051 0.00008503 0.00009873 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.88040993 0.00005885 0.00003219 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.73162870 -0.00121316 -0.00113676 0.00000138 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.66777232 -0.00001108 0.00000883 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.65723347 0.00106481 0.00112161 0.00000119 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.65049939 0.00001187 -0.00005778 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.63035367 -0.00002201 -0.00003514 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.55997125 0.00005608 0.00008365 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.50995708 0.00006640 0.00007534 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41456284 0.00007740 0.00009605 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.41373079 0.00003420 0.00003185 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.40690284 -0.00002129 -0.00004120 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36648760 -0.00022450 -0.00034813 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36566870 0.00016930 0.00017249 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35776986 0.00018960 0.00029473 0.00000006 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33894182 0.00050603 0.00050876 0.00000026 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33414671 -0.00001108 -0.00005006 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29560131 -0.00066186 -0.00078028 0.00000052 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28598622 0.00070826 0.00081061 0.00000057 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04285986 -0.00075460 -0.00017631 0.00000013 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.03957006 0.00009708 0.00002102 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.01672833 -0.00005304 -0.00002036 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.96180776 -0.00001345 -0.00002150 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.81302653 -0.00115903 -0.00103224 0.00000120 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.74917015 0.00019038 0.00019653 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.73863130 -0.00059267 -0.00045698 0.00000027 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.73189721 0.00021209 0.00014581 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.71175150 -0.00003182 -0.00003193 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.64136908 -0.00004590 -0.00001247 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59135490 -0.00001503 0.00000152 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49596066 0.00009412 0.00010916 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49512862 0.00004647 0.00003905 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48830067 0.00000444 -0.00001638 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44788542 -0.00033216 -0.00039590 0.00000013 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44706652 0.00006961 0.00008200 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.43916768 0.00023171 0.00034108 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.42033965 -0.00010008 -0.00012476 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41554454 -0.00019223 -0.00022342 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37699914 -0.00009120 -0.00010718 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36738405 0.00040759 0.00048840 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.12425768 -0.00042547 -0.00026464 0.00000011 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.12096789 0.00024258 0.00014330 0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.02431882 0.00013949 0.00007588 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.96939825 -0.00000442 0.00000982 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.82061702 0.00080945 0.00075216 0.00000061 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.75676064 0.00011095 0.00008373 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.74622179 0.00121198 0.00075235 0.00000091 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.73948771 -0.00078719 -0.00054568 0.00000043 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.71934199 0.00004491 0.00004052 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.64895957 0.00015650 0.00013100 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.59894539 0.00008272 0.00007162 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50355116 0.00010751 0.00008587 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.50271911 0.00002414 0.00000541 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49589116 -0.00000170 0.00001760 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45547592 0.00051061 0.00055035 0.00000028 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45465702 0.00008314 0.00009922 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44675817 -0.00059489 -0.00070050 0.00000042 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42793014 0.00048524 0.00053274 0.00000026 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42313503 0.00024234 0.00028796 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38458963 -0.00061117 -0.00073027 0.00000045 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37497454 -0.00055945 -0.00068301 0.00000038 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13184818 0.00014942 0.00017515 0.00000003 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.12855838 -0.00064730 -0.00044333 0.00000029 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.09794573 0.00000609 0.00002123 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.04302515 -0.00004667 -0.00003707 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.89424392 -0.00098583 -0.00076351 0.00000075 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.83038754 0.00039863 0.00030647 0.00000012 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.81984869 -0.00043720 -0.00035598 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.81311461 -0.00034048 -0.00029414 0.00000010 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.79296889 0.00002526 0.00002233 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.72258647 -0.00002054 0.00000230 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67257230 0.00002984 0.00004105 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57717806 0.00016146 0.00012150 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57634601 0.00004576 0.00004571 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.56951806 -0.00006161 -0.00005156 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.52910282 0.00018541 0.00015751 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.52828392 0.00005143 0.00006474 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.52038508 -0.00033453 -0.00029212 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.50155704 -0.00032868 -0.00032577 0.00000011 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49676194 -0.00002217 -0.00001600 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45821653 0.00003148 0.00005480 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44860144 -0.00027365 -0.00032252 0.00000009 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.20547508 0.00024727 0.00029417 0.00000007 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.20218528 -0.00056086 -0.00054961 0.00000031 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.10751118 -0.00005946 0.00001089 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.05259060 0.00002674 0.00003587 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.90380937 -0.00018529 -0.00015350 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.83995299 -0.00047442 -0.00044317 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.82941414 -0.00015073 0.00022349 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.82268006 0.00024306 0.00014328 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.80253434 0.00005781 0.00004019 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.73215192 -0.00005521 -0.00003865 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68213775 0.00006970 0.00006873 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58674351 -0.00011317 -0.00009517 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58591146 0.00022338 0.00029613 0.00000007 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.57908351 -0.00027249 -0.00028970 0.00000008 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.53866827 -0.00043955 -0.00055549 0.00000024 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53784937 -0.00011208 -0.00012259 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.52995053 0.00074856 0.00085053 0.00000064 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.51112249 0.00013818 0.00010140 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50632739 0.00021092 0.00020036 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46778198 0.00023053 0.00025216 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45816689 -0.00038507 -0.00038424 0.00000015 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21504053 -0.00002615 -0.00010336 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21175073 -0.00123968 -0.00107941 0.00000134 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.13907781 -0.00006185 -0.00002371 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.08415724 0.00008906 0.00010025 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.93537601 0.00270339 0.00212845 0.00000575 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.87151963 -0.00054705 -0.00044071 0.00000024 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.86098078 0.00049392 0.00047168 0.00000023 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.85424669 0.00089381 0.00073371 0.00000066 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.83410097 0.00003209 0.00002659 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.76371856 -0.00003026 -0.00001945 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71370438 0.00025996 0.00022258 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.61831014 -0.00019202 -0.00013698 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61747809 0.00019965 0.00027569 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.61065015 -0.00035347 -0.00035250 0.00000012 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.57023490 0.00011063 -0.00008855 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.56941600 -0.00014141 -0.00013478 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.56151716 0.00008747 0.00005629 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.54268913 0.00004963 0.00007513 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53789402 0.00007316 0.00007513 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.49934861 0.00006664 0.00006897 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48973353 0.00038611 0.00040517 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24660716 0.00049184 0.00049427 0.00000024 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24331737 -0.00242588 -0.00235113 0.00000570 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.15280064 0.00005173 0.00004253 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.09788006 -0.00005602 -0.00005253 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.94909883 -0.00158490 -0.00117082 0.00000186 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.88524246 0.00049091 0.00038379 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.87470360 -0.00021943 -0.00019883 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.86796952 -0.00042560 -0.00034676 0.00000015 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.84782380 -0.00002846 -0.00001633 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.77744138 0.00010471 0.00010471 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72742721 0.00003433 0.00005268 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.63203297 0.00022838 0.00016894 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.63120092 0.00005248 -0.00000413 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62437297 0.00007157 0.00007403 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58395773 0.00043219 0.00037298 0.00000016 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.58313883 0.00011757 0.00013476 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57523999 -0.00088304 -0.00076196 0.00000067 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.55641195 0.00012102 0.00007950 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.55161685 -0.00012797 -0.00011928 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.51307144 -0.00034973 -0.00039448 0.00000014 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.50345635 0.00001681 0.00003248 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.26032999 0.00066419 0.00079741 0.00000053 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25704020 0.00005089 -0.00008973 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.18355982 0.00000179 0.00004381 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.12863924 -0.00007691 -0.00006706 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.97985801 -0.00299072 -0.00232716 0.00000696 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.91600163 0.00052481 0.00039667 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.90546278 -0.00066072 -0.00043840 0.00000029 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.89872870 -0.00082095 -0.00071091 0.00000058 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.87858298 0.00000740 0.00000064 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.80820056 -0.00017010 -0.00010325 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.75818639 -0.00030454 -0.00024111 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.66279215 0.00026938 0.00022025 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.66196010 0.00001168 0.00000615 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.65513215 0.00022391 0.00015922 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.61471691 -0.00092822 -0.00098542 0.00000091 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.61389801 0.00017231 0.00018720 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.60599917 0.00105666 0.00115030 0.00000122 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.58717113 -0.00051977 -0.00051095 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.58237603 -0.00027170 -0.00024198 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.54383062 -0.00009965 -0.00010110 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.53421553 -0.00034372 -0.00033701 0.00000012 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.29108917 -0.00173637 -0.00191429 0.00000332 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.28779937 0.00204543 0.00222368 0.00000455 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.17811275 -0.00000789 -0.00000911 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.12319218 0.00000029 0.00000278 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.02558906 -0.00001643 0.00000196 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.08944543 -0.00045637 0.00023279 -0.00000011 VJTIM 1 Mu1.0005 In2.004 In2.003 0.09998429 -0.00010136 0.00005426 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.10671837 0.00007983 -0.00004589 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.12686409 -0.00001325 0.00001585 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.19724651 0.00003496 -0.00005695 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24726068 0.00001765 -0.00002619 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.25083322 0.00001317 0.00001039 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.19591265 0.00000280 0.00000448 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.04713142 0.00001854 0.00000427 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.01672496 0.00059239 -0.00006259 -0.00000004 VJTIM 1 Mu1.0005 In2.005 In2.003 0.02726381 0.00013415 -0.00002019 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.03399790 -0.00009530 0.00001915 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05414362 0.00000259 0.00000242 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.12452603 -0.00000872 -0.00001400 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17454021 -0.00000237 -0.00000469 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.26993445 -0.00001249 0.00001686 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27076650 0.00001438 -0.00002049 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27759445 -0.00004004 0.00003572 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.87284777 -0.00001169 -0.00000802 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.81792719 0.00002381 0.00002391 0.00000000 VJTIM 1 Mu1.0003 In2.005 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0.00030303 0.00030512 0.00000009 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.47405679 -0.00003325 -0.00027739 0.00000001 VJTIM 1 Mu1.0017 In2.007 In2.006 -0.46926168 0.00030718 0.00030506 0.00000009 VJTIM 1 Mu1.0018 In2.007 In2.006 -0.43071628 -0.00032422 -0.00030839 0.00000010 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.42110119 0.00029211 0.00033010 0.00000010 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.17797482 0.00153190 0.00131637 0.00000202 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.17468503 -0.00052303 -0.00041111 0.00000022 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.35872884 -0.00000018 0.00000050 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.30380827 -0.00001144 -0.00001271 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.15502704 0.00004940 0.00003615 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.09117066 0.00094106 0.00050459 0.00000047 VJTIM 1 Mu1.0005 In2.008 In2.003 -0.08063181 -0.00011474 -0.00004971 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.003 -0.07389773 -0.00014546 -0.00005899 0.00000001 VJTIM 1 Mu1.0007 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0.00004889 0.00002418 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.55461743 0.00003263 -0.00028392 -0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.54671859 -0.00001273 -0.00003867 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.52789056 0.00007141 0.00012500 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.52309545 -0.00004839 -0.00004575 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.48455005 -0.00021231 -0.00004243 0.00000001 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.47493496 -0.00005336 -0.00006028 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.23180859 -0.00367733 -0.00346734 0.00001275 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.22851880 0.00021991 0.00019681 0.00000004 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.37690540 0.00001146 0.00001226 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.32198483 0.00002696 0.00002826 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.17320360 -0.00006224 -0.00003988 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.10934722 -0.00053697 -0.00030464 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.09880837 0.00040547 0.00020048 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.09207429 0.00028296 0.00013563 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.07192857 -0.00000248 -0.00000096 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 -0.00154615 0.00004086 0.00000029 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.04846803 -0.00000092 0.00000092 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14386226 0.00007987 -0.00005824 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14469431 0.00002129 -0.00001774 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15152226 0.00006270 -0.00004310 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19193750 -0.00024740 0.00020323 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19275640 0.00035628 -0.00029819 -0.00000011 VJTIM 1 Mu1.0015 In2.009 In2.003 0.20065525 -0.00011211 0.00009760 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.21948328 0.00024263 -0.00021843 -0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22427839 0.00027623 -0.00024784 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0.00000360 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.47525174 0.00009624 0.00011193 0.00000001 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.47045663 0.00012331 0.00013320 0.00000002 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.43191123 0.00001617 0.00001338 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.42229614 0.00002242 0.00002267 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.17916977 -0.00008109 -0.00006501 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.17587998 0.00006615 0.00005244 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -1.12570228 -0.00004572 -0.00003132 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.006 -1.07078170 -0.00018763 -0.00013300 0.00000002 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.92200047 -0.00179457 -0.00130920 0.00000235 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.85814409 0.00198631 0.00166911 0.00000332 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.84760524 -0.00151579 -0.00123145 0.00000187 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.84087116 -0.00120416 -0.00101507 0.00000122 VJTIM 1 Mu1.0007 In2.009 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0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.23323163 -0.00091608 -0.00084180 0.00000077 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.22994183 0.00083900 0.00077340 0.00000065 VJTIM 1 Mu1.0001 In2.009 In2.007 -1.14245580 0.00000090 0.00000110 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -1.08753523 0.00001608 0.00001139 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.93875400 0.00061261 0.00044277 0.00000027 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.87489762 0.00001281 -0.00000726 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.86435877 0.00000388 0.00000104 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.85762469 0.00003764 0.00003427 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.83747897 0.00000496 0.00001070 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.76709655 0.00000700 -0.00000463 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.71708237 0.00003299 0.00002803 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.62168814 -0.00031209 -0.00028283 0.00000009 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.62085609 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0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58314736 -0.00013606 -0.00012748 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.57835225 -0.00017537 -0.00016414 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.53980685 -0.00003496 -0.00002369 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53019176 -0.00004119 -0.00004032 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.28706540 0.00000786 0.00002164 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.28377560 -0.00008834 -0.00009689 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.003 4.21213886 0.15737646 -0.03746668 -0.00589637 VJTIM 2 Mu2.0007 In2.001 In1.004 4.21869724 0.13526371 -0.03216413 -0.00435064 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16359211 -0.12552072 0.03034937 -0.00380947 VJTIM 2 Mu2.0022 In2.002 In1.005 4.21106749 0.13381152 -0.03198133 -0.00427947 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21203499 -0.13097628 0.03129996 -0.00409955 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.07485207 0.00001117 0.00000521 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 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Mu2.0006 In2.003 In1.010 0.07715239 -0.00063390 0.00030803 -0.00000020 VJTIM 2 Mu2.0007 In2.003 In1.010 0.08151649 0.00022100 -0.00012316 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.010 0.15144516 -0.00022857 0.00022556 -0.00000005 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18029751 0.00001746 -0.00001454 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23954533 -0.00000097 -0.00000693 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.16384039 -0.00001543 -0.00001434 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.14025975 0.00000507 0.00000104 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.00705587 0.00003617 0.00000152 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.00016127 0.00004398 0.00000004 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06267588 -0.00110709 0.00042874 -0.00000047 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06956190 0.00021940 -0.00010904 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.011 0.07392600 -0.00009342 0.00005415 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.011 0.14385467 0.00009353 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In1.012 0.24223767 -0.00019298 0.00017418 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24386778 -0.00010097 0.00009277 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.24913618 -0.00007985 0.00007450 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29112500 0.00028598 -0.00028328 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29145051 0.00003805 -0.00003571 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29799842 0.00023205 -0.00024563 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.24703274 -0.00002231 -0.00002795 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.22345210 -0.00000900 -0.00000258 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.09024822 -0.00005979 -0.00003673 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.08335363 0.00011285 0.00005607 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.02051647 0.00018557 0.00001528 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.01363045 0.00014953 0.00001142 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.00926636 -0.00029076 -0.00001834 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.013 0.06066232 -0.00024566 0.00010746 -0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.013 0.08951466 -0.00001421 0.00000613 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14876249 0.00012058 -0.00010306 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23267222 0.00007375 -0.00005596 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23430233 0.00012223 -0.00010454 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.23957073 0.00007163 -0.00006858 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28155955 -0.00015901 0.00014739 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28188506 -0.00011110 0.00010982 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28843297 -0.00028473 0.00027911 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.27859937 -0.00001642 -0.00001940 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.25501873 -0.00003979 -0.00005712 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.12181486 0.00012562 0.00008119 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 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Mu2.0017 In2.003 In1.014 0.27206868 0.00016392 -0.00019009 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28253878 0.00020466 -0.00020554 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.29232220 0.00000458 0.00000518 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.26874156 0.00000637 0.00001407 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.13553768 -0.00009552 -0.00006801 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.12864309 -0.00004608 -0.00002953 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.06580593 0.00056289 0.00023978 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.05891991 -0.00073861 -0.00023913 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.05455582 0.00014931 0.00003852 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.01537286 0.00002855 -0.00000292 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04422520 -0.00001088 0.00000309 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10347302 -0.00004867 0.00002453 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18738276 -0.00007033 0.00005625 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.18901287 -0.00011198 0.00009932 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19428127 -0.00010913 0.00009684 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23627009 0.00030216 -0.00028197 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23659559 0.00009944 -0.00009606 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24314351 0.00046015 -0.00042554 -0.00000020 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25834585 -0.00016807 0.00017055 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.26881595 -0.00001001 0.00000448 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.32308138 0.00000136 0.00000059 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.29950074 -0.00001283 -0.00000759 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.16629686 0.00010869 0.00010368 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.15940227 0.00019092 0.00017342 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.09656511 -0.00046089 -0.00027154 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.08967909 -0.00162079 -0.00088253 0.00000143 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.08531500 0.00016844 0.00006793 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.01538632 -0.00020364 -0.00002098 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.01346602 0.00003039 -0.00000221 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.07271385 0.00001073 -0.00001144 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.15662358 0.00003335 -0.00002733 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.15825369 -0.00003917 0.00002949 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.16352209 -0.00002000 0.00002336 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20551091 -0.00026188 0.00023354 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20583641 0.00010964 -0.00009590 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.21238433 -0.00027596 0.00026398 -0.00000007 VJTIM 2 Mu2.0017 In2.003 In1.016 0.22758667 -0.00030678 0.00028375 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.23805677 0.00015053 -0.00014874 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27534442 -0.00031730 0.00030895 -0.00000010 VJTIM 2 Mu2.0020 In2.003 In1.016 0.28704687 0.00030841 -0.00032282 -0.00000010 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.33547418 -0.00001452 -0.00001581 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.31189354 -0.00001913 -0.00000967 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.17868966 0.00016206 0.00014897 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.17179506 0.00012524 0.00011594 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.10895791 -0.00154515 -0.00094967 0.00000147 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.10207189 -0.00029769 -0.00019607 0.00000006 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.09770779 -0.00002391 -0.00001292 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.02777912 -0.00019319 -0.00003467 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.00107323 0.00004170 -0.00000027 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.06032105 -0.00006636 0.00002288 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14423078 -0.00008035 0.00006421 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14586090 -0.00001014 0.00000373 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.15112929 0.00004953 -0.00003508 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19311812 0.00008478 -0.00004975 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19344362 0.00004528 -0.00004564 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.19999153 -0.00018331 0.00017352 -0.00000003 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21519387 -0.00000420 0.00001157 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22566398 0.00021488 -0.00019468 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26295162 -0.00016801 0.00021734 -0.00000004 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27465407 0.00023371 -0.00024886 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.11967959 0.00000555 0.00000489 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.09609895 0.00002033 0.00001006 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.03710493 0.00013607 -0.00003040 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.04399952 0.00018033 -0.00004905 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.10683668 -0.00037267 0.00024579 -0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.007 0.11372270 -0.00029006 0.00019114 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.007 0.11808680 0.00000402 0.00000866 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.18801547 0.00021937 -0.00029819 -0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21686782 0.00000539 -0.00000420 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27611564 -0.00001078 0.00002595 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.14350863 -0.00000823 -0.00000175 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.11992800 0.00004655 -0.00001870 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.01327588 -0.00000902 0.00000001 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.02017048 -0.00002732 0.00000449 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.08300763 -0.00023192 0.00014971 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 0.08989365 0.00029980 -0.00015030 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.008 0.09425775 -0.00026121 -0.00006041 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.008 0.16418642 0.00041110 0.00065947 0.00000027 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19303877 -0.00002014 0.00001092 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25228659 -0.00009205 0.00009680 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.69686662 -0.00001052 -0.00000422 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.67328598 -0.00007509 -0.00009044 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.54008210 -0.00073657 -0.00078403 0.00000058 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.53318750 -0.00098022 -0.00108168 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.47035035 0.00246338 0.00279872 0.00000689 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.46346433 0.00269589 0.00308211 0.00000831 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.45910023 -0.00016064 -0.00019322 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38917156 -0.00047393 -0.00065432 0.00000031 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36031921 -0.00001649 -0.00001783 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.30107139 -0.00003016 -0.00004734 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21716166 -0.00000045 0.00002573 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21553154 0.00001304 0.00000989 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.21026315 -0.00001847 0.00000885 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16827432 0.00018597 0.00019564 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16794882 -0.00006331 -0.00007075 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.16140091 0.00033599 0.00031154 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14619856 -0.00000573 -0.00001150 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13572846 0.00001315 0.00002097 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09844082 -0.00006003 -0.00004694 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08673837 0.00003040 0.00001236 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10835248 0.00000013 -0.00000183 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15582786 0.00040915 -0.00035665 -0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15732276 0.00051178 -0.00044185 -0.00000023 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20473640 0.00013668 -0.00012104 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.77826444 -0.00002864 -0.00001383 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.75468380 0.00007864 0.00004436 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.62147993 -0.00037436 -0.00037538 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.61458533 -0.00081822 -0.00083276 0.00000068 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.55174817 0.00126215 0.00136736 0.00000173 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54486216 0.00291463 0.00321241 0.00000936 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.54049806 -0.00082638 -0.00087327 0.00000072 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47056939 0.00098564 0.00089379 0.00000088 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44171704 -0.00003938 -0.00005555 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38246922 -0.00001457 -0.00004321 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29855948 -0.00003055 -0.00000966 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29692937 -0.00002533 -0.00000164 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29166097 -0.00002434 -0.00001387 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24967215 0.00009269 0.00007712 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24934665 -0.00008121 -0.00008568 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24279873 0.00018977 0.00021542 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22759639 0.00019507 0.00018621 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21712629 -0.00015078 -0.00013994 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.17983865 0.00060771 0.00054673 0.00000033 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16813620 -0.00027300 -0.00025955 0.00000007 VJTIM 2 Mu2.0021 In2.004 In1.010 0.02695465 -0.00009161 0.00001569 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.07443003 0.00012596 -0.00005710 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.07592494 -0.00035157 0.00013536 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.010 0.12333857 -0.00104336 0.00073936 -0.00000077 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.78585493 0.00002157 0.00000245 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.76227430 -0.00001697 0.00008659 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.62907042 -0.00076856 -0.00075832 0.00000058 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.62217582 0.00016527 0.00017935 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.55933867 0.00402212 0.00436111 0.00001754 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55245265 -0.00130393 -0.00144443 0.00000188 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.54808855 0.00036320 0.00013527 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.47815988 -0.00045704 0.00049757 -0.00000023 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44930753 0.00004425 0.00005512 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.39005971 0.00024225 0.00029429 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30614998 -0.00003686 0.00000039 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30451986 0.00003755 0.00003662 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29925147 -0.00003942 -0.00005316 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25726264 -0.00009096 -0.00008737 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25693714 0.00007950 0.00001598 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.25038923 -0.00004295 -0.00008682 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23518688 -0.00007412 -0.00008047 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22471678 -0.00018434 -0.00020728 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18742914 -0.00018739 -0.00023959 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17572669 -0.00068435 -0.00055503 0.00000038 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01936416 0.00024731 -0.00003104 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.011 0.06683954 -0.00086597 0.00030255 -0.00000026 VJTIM 2 Mu2.0023 In2.004 In1.011 0.06833444 0.00031017 -0.00012859 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.011 0.11574808 0.00312792 -0.00208950 -0.00000654 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.85948184 -0.00001025 -0.00000062 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.83590120 0.00003877 0.00001119 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.70269732 -0.00035846 -0.00033293 0.00000012 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.69580272 -0.00052753 -0.00050727 0.00000027 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.63296557 0.00242298 0.00228107 0.00000553 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.62607955 0.00274443 0.00274388 0.00000753 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.62171545 -0.00047704 -0.00037642 0.00000018 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.55178678 0.00048473 0.00043752 0.00000021 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52293443 0.00001237 0.00001046 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46368661 0.00012565 0.00012660 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.37977688 -0.00004918 -0.00003090 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37814676 -0.00001443 0.00001014 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37287837 -0.00004540 -0.00005785 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.33088954 -0.00037956 -0.00040305 0.00000015 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.33056404 -0.00005070 -0.00005176 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32401613 -0.00030128 -0.00034077 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30881378 0.00012596 0.00017578 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29834368 -0.00017100 -0.00022860 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.26105604 0.00076910 0.00082114 0.00000063 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.24935359 -0.00072417 -0.00077080 0.00000056 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05426274 -0.00003673 -0.00001097 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00678736 -0.00068345 -0.00002755 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00529246 -0.00077702 -0.00002431 0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04212118 0.00003740 -0.00001031 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.86904729 0.00009387 0.00009678 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.84546665 0.00006889 -0.00010306 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.71226277 0.00015239 0.00012872 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.70536817 -0.00039405 -0.00037975 0.00000015 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64253102 -0.00117753 -0.00107355 0.00000126 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.63564500 -0.00051489 -0.00056648 0.00000029 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.63128090 0.00072742 0.00106390 0.00000077 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.56135223 0.00104056 0.00021239 0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53249988 -0.00005863 -0.00007561 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47325206 -0.00032462 -0.00039538 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38934233 0.00001238 0.00001141 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38771221 0.00003241 -0.00001620 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38244382 0.00001425 0.00000562 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.34045499 -0.00001071 0.00000977 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.34012949 0.00002891 0.00012188 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33358158 0.00031769 0.00040882 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31837923 -0.00004005 0.00002711 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30790913 0.00002049 0.00004107 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27062149 -0.00028216 -0.00019381 0.00000005 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25891904 0.00030839 0.00034884 0.00000011 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06382819 -0.00033908 -0.00010326 0.00000004 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.01635281 0.00061558 0.00005440 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.01485791 0.00215730 0.00018343 0.00000040 VJTIM 2 Mu2.0024 In2.004 In1.013 0.03255573 -0.00229381 0.00046221 -0.00000106 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.90061392 0.00004923 0.00004946 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.87703328 0.00014376 0.00007423 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.74382940 -0.00179654 -0.00154954 0.00000278 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.73693481 0.00047276 0.00043611 0.00000021 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.67409765 0.00720459 0.00688401 0.00004960 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.66721163 -0.00424193 -0.00424591 0.00001801 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.66284754 0.00045522 0.00045444 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.59291886 0.00055703 0.00043210 0.00000024 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56406652 0.00000648 -0.00000482 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50481869 -0.00025943 -0.00024945 0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.42090896 -0.00008585 -0.00002392 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.41927885 0.00009480 -0.00000017 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41401045 -0.00019032 -0.00023000 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37202163 -0.00054052 -0.00052538 0.00000028 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.37169613 0.00039194 0.00046194 0.00000018 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36514821 0.00003992 0.00007860 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.34994587 -0.00043376 -0.00026344 0.00000011 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33947577 -0.00038297 -0.00040987 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30218812 0.00044950 0.00058351 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.29048567 -0.00005999 -0.00014397 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09539483 -0.00000735 0.00004107 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04791945 -0.00068054 -0.00019169 0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04642454 0.00263743 0.00068486 0.00000181 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00098909 -0.00140156 0.00000843 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.91433675 -0.00003615 -0.00002572 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.89075611 -0.00004273 -0.00006859 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.75755223 0.00071724 0.00064803 0.00000046 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.75065763 -0.00038261 -0.00030289 0.00000012 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.68782048 -0.00235341 -0.00241171 0.00000568 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.68093446 0.00283473 0.00261441 0.00000741 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.67657036 -0.00049613 -0.00043716 0.00000022 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.60664169 -0.00015598 -0.00017406 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57778934 0.00005326 0.00006019 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.51854152 0.00015583 0.00016435 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43463179 -0.00006937 -0.00007780 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43300168 -0.00006365 -0.00000865 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42773328 -0.00004013 -0.00002763 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38574446 -0.00054129 -0.00056068 0.00000030 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38541895 -0.00013632 -0.00013121 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.37887104 -0.00098338 -0.00099600 0.00000098 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36366870 0.00034585 0.00029259 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35319859 0.00005235 0.00004914 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31591095 0.00034860 0.00049911 0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30420850 -0.00054620 -0.00062047 0.00000034 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.10911765 0.00001295 -0.00000970 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06164227 -0.00081147 -0.00031178 0.00000025 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06014737 -0.00236063 -0.00080745 0.00000191 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01273373 -0.00089245 -0.00006557 0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.94509593 -0.00002996 -0.00000679 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.92151529 0.00000268 -0.00005846 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.78831141 -0.00051029 -0.00050329 0.00000026 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.78141681 -0.00160135 -0.00149413 0.00000239 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.71857966 0.00253284 0.00243386 0.00000616 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.71169364 0.00719491 0.00708784 0.00005100 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.70732954 -0.00095832 -0.00081311 0.00000078 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.63740087 0.00073979 0.00054949 0.00000041 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.60854852 -0.00008936 -0.00011207 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.54930070 -0.00004618 -0.00008546 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46539097 0.00003271 0.00004093 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46376085 -0.00006276 -0.00002487 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.45849246 0.00010237 0.00013285 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41650363 0.00090386 0.00095355 0.00000086 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.41617813 -0.00036468 -0.00032032 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.40963022 0.00103767 0.00116794 0.00000121 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39442787 0.00049963 0.00052198 0.00000026 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38395777 -0.00017968 -0.00024333 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34667013 0.00055980 0.00083768 0.00000047 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33496768 -0.00084073 -0.00096206 0.00000081 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13987683 0.00004432 0.00001777 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09240145 0.00117220 0.00060894 0.00000071 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.09090655 0.00017892 0.00017036 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04349291 -0.00193257 -0.00047267 0.00000091 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.95748872 0.00001479 0.00000901 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.93390809 0.00009630 0.00014351 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.80070421 -0.00162453 -0.00139931 0.00000227 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.79380961 -0.00070068 -0.00065173 0.00000046 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.73097246 0.00688101 0.00643598 0.00004429 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.72408644 0.00161791 0.00159768 0.00000258 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.71972234 -0.00028556 -0.00028512 0.00000008 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.64979367 0.00080873 0.00088888 0.00000072 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.62094132 -0.00005662 -0.00005104 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.56169350 0.00019013 0.00016631 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47778377 -0.00008125 -0.00000306 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47615365 0.00002619 0.00003699 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.47088525 -0.00010267 -0.00009846 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42889643 0.00016339 0.00021285 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42857093 0.00011076 -0.00001408 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.42202302 0.00063925 0.00066021 0.00000042 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40682067 -0.00002577 -0.00001842 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39635057 -0.00047298 -0.00050426 0.00000024 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35906293 0.00073634 0.00056124 0.00000041 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34736048 -0.00044978 -0.00054661 0.00000025 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15226963 -0.00003852 -0.00001727 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10479425 -0.00021590 -0.00002629 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10329934 0.00067110 0.00038178 0.00000026 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05588571 0.00305205 0.00096047 0.00000293 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.19240006 0.00000760 0.00000449 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.16881942 0.00002668 0.00002094 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.03561554 -0.00009679 -0.00002096 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.02872095 -0.00012576 -0.00002211 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.03411621 -0.00017816 0.00002519 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.04100223 -0.00041082 0.00009773 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.04536632 -0.00004715 0.00001791 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.11529500 0.00029314 -0.00025850 -0.00000008 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14414734 -0.00000022 0.00000043 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20339517 -0.00000150 0.00000086 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28730490 0.00005618 -0.00006177 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28893501 0.00002119 -0.00002456 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29420341 0.00002288 -0.00002442 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.21622911 0.00003128 -0.00000114 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.19264847 0.00005180 -0.00002085 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.05944459 0.00005070 0.00001402 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.05254999 -0.00000378 0.00000141 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01028716 -0.00009678 0.00000326 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.01717318 0.00000095 -0.00000743 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.02153728 0.00018307 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2 Mu2.0020 In2.005 In1.009 -0.15945884 0.00007284 0.00006039 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.03563201 0.00000021 -0.00000052 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.08310739 -0.00018394 0.00008295 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.009 0.08460229 -0.00023895 0.00010811 -0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.009 0.13201593 -0.00001553 0.00000794 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.85098491 0.00003342 0.00002837 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.82740427 0.00004756 0.00001339 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.69420040 0.00028238 0.00022453 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.68730580 0.00053385 0.00050730 0.00000027 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.62446864 0.00063145 0.00057878 0.00000037 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.61758263 0.00221313 0.00220713 0.00000488 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.61321853 0.00017822 0.00022275 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.54328986 0.00101408 0.00083082 0.00000084 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.51443751 0.00001392 0.00001773 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45518969 0.00000906 0.00001186 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.37127995 0.00001981 -0.00000468 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.36964984 -0.00001855 -0.00005100 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36438144 0.00009097 0.00010545 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32239262 0.00001135 0.00001906 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.32206712 0.00006530 0.00009429 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31551920 -0.00002506 -0.00004255 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.30031686 -0.00010924 -0.00013844 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.28984676 0.00001210 0.00000980 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25255912 -0.00006377 -0.00004349 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.24085667 0.00005194 0.00006082 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.04576582 0.00001692 0.00000515 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.00170956 -0.00041124 0.00000415 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.010 0.00320447 -0.00005058 0.00000088 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.05061810 0.00016386 -0.00004782 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.85857541 -0.00003286 0.00000249 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.83499477 0.00000694 0.00009834 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.70179089 0.00026741 0.00028627 0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.69489629 -0.00026603 -0.00032105 0.00000009 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.63205914 0.00271935 0.00254546 0.00000692 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.62517312 -0.00133884 -0.00137963 0.00000185 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.62080902 -0.00041699 -0.00034889 0.00000015 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.55088035 -0.00036556 0.00072278 -0.00000026 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.52202800 -0.00003850 -0.00005932 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.46278018 -0.00003077 -0.00004115 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.37887045 0.00001492 0.00000171 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.37724033 -0.00000572 0.00000036 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.37197194 -0.00005023 -0.00004581 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.32998311 0.00000293 0.00002105 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.32965761 -0.00008669 -0.00010558 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32310970 -0.00011519 -0.00012224 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30790735 0.00002429 0.00004440 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29743725 0.00017451 0.00018254 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.26014961 0.00006707 -0.00012187 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24844716 0.00009211 0.00010543 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.05335631 -0.00013144 -0.00003993 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.011 -0.00588093 0.00087291 0.00003169 0.00000003 VJTIM 2 Mu2.0023 In2.005 In1.011 -0.00438603 -0.00019696 -0.00000440 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.04302761 -0.00047446 0.00011652 -0.00000006 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.93220231 -0.00000397 -0.00002035 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.90862167 0.00001690 -0.00000715 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.77541779 -0.00005121 -0.00002173 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.76852319 0.00001728 0.00004359 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.70568604 0.00130697 0.00129610 0.00000169 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.69880002 0.00157513 0.00145447 0.00000229 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.69443592 -0.00012558 -0.00023564 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.62450725 0.00045397 0.00035729 0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.59565490 0.00001369 0.00001621 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.53640708 -0.00000492 -0.00000600 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 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Mu2.0024 In2.005 In1.012 -0.03059929 0.00001454 0.00000257 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.94176776 -0.00002673 -0.00008967 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.91818712 0.00011449 -0.00005553 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.78498324 -0.00044092 -0.00030072 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.77808864 0.00065413 0.00054318 0.00000036 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.71525149 -0.00065701 -0.00065823 0.00000043 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.70836547 0.00115603 0.00121307 0.00000140 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.70400137 -0.00054511 -0.00077966 0.00000042 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.63407270 0.00135702 0.00039236 0.00000053 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60522035 0.00007911 0.00008519 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54597253 0.00004929 0.00005509 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46206280 0.00001263 0.00001742 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.46043268 0.00001641 0.00002695 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45516429 0.00008035 0.00009358 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41317547 0.00002627 0.00000754 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41284996 0.00008515 0.00010359 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40630205 0.00005489 0.00006196 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39109971 0.00030399 0.00045410 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.38062960 0.00018988 0.00021284 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.34334196 -0.00011207 0.00009182 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.33163951 -0.00011999 -0.00014890 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.13654866 0.00050875 0.00035023 0.00000018 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.08907328 -0.00076407 -0.00039232 0.00000030 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.08757838 -0.00015193 -0.00007400 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.04016474 0.00037413 0.00008509 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.97333439 0.00007097 0.00004277 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.94975375 0.00009157 0.00003210 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.81654988 0.00081832 0.00065429 0.00000054 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.80965528 -0.00071201 -0.00063279 0.00000045 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.74681812 0.00488724 0.00435408 0.00002128 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.73993210 -0.00322015 -0.00295280 0.00000951 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.73556801 0.00025977 0.00026020 0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.66563933 0.00049589 0.00034687 0.00000017 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63678699 0.00002553 0.00001882 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57753917 0.00002891 0.00002998 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49362943 0.00006394 0.00003405 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49199932 0.00006072 0.00010534 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48673092 0.00012153 0.00012947 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44474210 0.00005834 0.00004685 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44441660 -0.00004136 -0.00004747 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43786868 -0.00000392 -0.00000678 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42266634 -0.00002956 0.00023052 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41219624 0.00000572 0.00001479 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37490860 -0.00031718 -0.00022208 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36320615 0.00003336 0.00004447 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.16811530 0.00021709 0.00021555 0.00000005 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.12063992 -0.00023493 -0.00015880 0.00000004 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.11914501 -0.00029712 -0.00017763 0.00000005 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.07173138 0.00015377 0.00006071 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.98705722 -0.00003622 -0.00004449 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.96347658 -0.00005807 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In1.015 -0.45813943 0.00002378 0.00003199 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.45159151 0.00003361 0.00001353 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.43638917 -0.00010404 -0.00019715 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.42591907 0.00006359 0.00007015 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.38863142 -0.00016684 -0.00010876 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.37692897 0.00009726 0.00011697 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.18183813 -0.00007622 -0.00007766 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.13436274 -0.00006530 -0.00003581 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.13286784 0.00018379 0.00013729 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.08545421 0.00009558 0.00004281 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.016 -1.01781640 -0.00000686 -0.00002626 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.99423576 -0.00002242 -0.00007057 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.86103188 -0.00003735 -0.00000813 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.85413728 0.00051100 0.00047472 0.00000024 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.79130013 0.00181010 0.00171818 0.00000311 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.78441411 0.00535137 0.00487568 0.00002609 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.78005001 -0.00012246 -0.00020801 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.71012134 0.00082788 0.00055933 0.00000046 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.68126899 0.00002219 0.00002606 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.62202117 0.00001187 0.00001335 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.53811144 -0.00008888 -0.00008568 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.53648133 -0.00003768 -0.00006785 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.53121293 -0.00008157 -0.00005792 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.48922411 -0.00009191 -0.00009075 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.48889860 -0.00000201 -0.00003062 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 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2 Mu2.0005 In2.005 In1.017 -0.80369293 0.00505491 0.00442149 0.00002235 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.79680691 0.00107126 0.00097204 0.00000104 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.79244281 0.00004041 0.00002149 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.72251414 0.00075768 0.00078086 0.00000059 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69366179 -0.00001286 -0.00000660 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63441397 -0.00001150 -0.00001120 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.55050424 -0.00000067 -0.00003816 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54887412 -0.00001270 -0.00002503 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54360573 0.00006048 0.00006645 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50161690 0.00000960 0.00000357 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.50129140 0.00006781 0.00013344 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49474349 -0.00007644 -0.00008724 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.47954114 0.00002901 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In1.007 -0.01305963 -0.00088539 -0.00006780 0.00000006 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.00869553 0.00029955 0.00001858 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 0.06123314 0.00013673 -0.00007808 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.09008549 0.00001185 -0.00000012 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.14933331 -0.00007700 0.00004907 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23324305 -0.00021491 0.00017186 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23487316 -0.00009179 0.00006462 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.24014156 -0.00013729 0.00013301 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28213038 0.00038775 -0.00040217 -0.00000016 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28245588 -0.00002557 0.00004015 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28900380 0.00046159 -0.00051216 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.27029096 0.00002710 -0.00002391 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.24671032 0.00002198 -0.00001876 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.11350644 -0.00012783 -0.00009839 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.10661185 0.00011664 0.00009197 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.04377469 -0.00048879 -0.00012023 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.03688867 -0.00002837 0.00002520 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.03252457 0.00026915 -0.00004757 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.03740410 0.00031707 0.00014908 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06625644 -0.00000220 -0.00001014 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12550427 0.00001750 -0.00001214 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.20941400 -0.00015061 0.00012023 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21104411 -0.00009836 0.00007132 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21631251 -0.00006492 0.00004992 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.25830133 0.00023495 -0.00021513 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.25862684 0.00005541 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In1.009 -0.42785371 0.00016191 0.00019820 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34394398 0.00005413 0.00010282 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.34231387 -0.00009361 -0.00006929 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33704547 0.00022580 0.00024871 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29505665 -0.00026556 -0.00042171 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29473115 0.00007417 0.00010106 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28818323 -0.00044545 -0.00061996 0.00000028 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27298089 0.00037922 0.00044280 0.00000017 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26251079 -0.00034397 -0.00039741 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22522314 0.00109462 0.00112707 0.00000123 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21352069 -0.00113142 -0.00115601 0.00000131 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.01842985 -0.00004961 -0.00000555 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.02904553 -0.00075031 0.00012544 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0.00012782 0.00012158 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42371169 -0.00000507 -0.00002464 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41844330 0.00022106 0.00025791 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37645447 -0.00014018 -0.00017493 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37612897 0.00003372 0.00004646 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36958106 -0.00019215 -0.00029861 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35437871 0.00007596 0.00006987 0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34390861 -0.00013285 -0.00012545 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30662097 0.00026478 0.00034137 0.00000009 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29491852 -0.00018001 -0.00020401 0.00000004 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.09982767 0.00019637 0.00009721 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.05235229 0.00018012 0.00005175 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.05085739 0.00014266 0.00003752 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.010 -0.00344375 0.00082386 0.00001759 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.91263726 -0.00004687 0.00001756 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.88905662 0.00001474 0.00006507 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.75585274 0.00130481 0.00116328 0.00000152 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.74895815 -0.00102046 -0.00092243 0.00000094 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.68612099 0.00440921 0.00431781 0.00001904 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.67923497 -0.00031157 -0.00043486 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.67487087 -0.00078157 -0.00032339 0.00000025 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.60494220 -0.00032376 0.00045962 -0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57608985 0.00001780 -0.00000416 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51684203 -0.00003186 -0.00004359 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43293230 0.00002377 0.00005764 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43130219 -0.00006000 -0.00006728 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42603379 -0.00005233 -0.00006093 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38404497 0.00001018 -0.00007952 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38371946 0.00005421 0.00009932 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37717155 -0.00022247 -0.00021368 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36196921 0.00005140 0.00005784 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35149911 -0.00013515 -0.00021195 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31421146 0.00035502 0.00023026 0.00000008 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30250901 -0.00067747 -0.00079274 0.00000054 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.10741816 -0.00058333 -0.00030679 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.05994278 -0.00102820 -0.00033633 0.00000035 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.05844788 -0.00089360 -0.00027595 0.00000025 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.01103425 -0.00258108 -0.00017364 0.00000045 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.98626416 -0.00001587 -0.00001470 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.96268352 0.00001013 -0.00000717 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.82947964 0.00055356 0.00042970 0.00000024 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.82258505 0.00077829 0.00063707 0.00000050 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.75974789 0.00088667 0.00065880 0.00000058 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.75286187 0.00101506 0.00087614 0.00000089 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.74849778 -0.00006367 -0.00000228 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.67856910 0.00033998 0.00027086 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.64971676 -0.00000243 -0.00001077 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.59046893 -0.00005543 -0.00005039 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50655920 -0.00016365 -0.00012421 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50492909 -0.00011813 -0.00010427 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.49966069 -0.00002334 0.00000532 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45767187 0.00030450 0.00030386 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45734637 0.00005500 0.00005769 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.45079845 0.00020573 0.00021573 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43559611 -0.00022432 -0.00025534 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42512601 0.00017592 0.00021436 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38783836 -0.00020054 -0.00026269 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37613591 0.00028802 0.00035006 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.18104507 0.00003972 0.00002744 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13356969 0.00029817 0.00023111 0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13207478 0.00037497 0.00028769 0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08466115 -0.00004461 -0.00001989 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.99582961 0.00005449 -0.00002514 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.97224897 0.00008707 -0.00001259 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.83904509 0.00029057 0.00021999 0.00000006 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.83215050 0.00039317 0.00036976 0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.76931334 -0.00016645 -0.00000704 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.76242732 0.00030409 0.00026984 0.00000008 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.75806323 0.00013426 -0.00004790 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.68813455 0.00094010 0.00027360 0.00000026 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65928221 -0.00009305 -0.00007447 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.60003438 0.00015062 0.00017885 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51612465 0.00003279 0.00000921 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51449454 0.00013501 0.00019609 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50922614 0.00026308 0.00030426 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46723732 0.00013933 0.00017090 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46691182 -0.00014737 -0.00024457 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.46036390 -0.00014583 -0.00021610 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44516156 0.00013523 0.00030990 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43469146 0.00014492 0.00023280 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39740381 0.00043638 0.00073082 0.00000032 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38570136 0.00056548 0.00066196 0.00000037 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19061052 -0.00065970 -0.00054070 0.00000036 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.14313514 0.00079542 0.00055508 0.00000044 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14164023 -0.00146860 -0.00106879 0.00000157 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.09422660 0.00183135 0.00099228 0.00000182 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.02739624 0.00022780 0.00014041 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -1.00381561 0.00006700 0.00003307 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.87061173 0.00294296 0.00227028 0.00000668 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.86371713 -0.00115235 -0.00098343 0.00000113 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.80087998 0.00615402 0.00531577 0.00003271 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.79399396 -0.00471332 -0.00424279 0.00002000 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.78962986 0.00170382 0.00140851 0.00000240 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.71970119 0.00042594 0.00026809 0.00000011 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.69084884 -0.00025805 -0.00022524 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63160102 0.00021320 0.00021304 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54769129 0.00001194 0.00004650 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54606117 0.00016767 0.00023596 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.54079277 0.00030803 0.00033061 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49880395 0.00065492 0.00058519 0.00000038 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49847845 -0.00049736 -0.00056800 0.00000028 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49193053 -0.00022883 -0.00025241 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47672819 -0.00070254 -0.00056849 0.00000040 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46625809 -0.00043409 -0.00047024 0.00000020 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42897045 0.00006059 0.00016346 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41726800 0.00001637 0.00002508 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.22217715 -0.00198042 -0.00170957 0.00000339 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17470177 0.00124162 0.00105633 0.00000131 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.17320686 -0.00249106 -0.00205805 0.00000513 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12579323 0.00099017 0.00067728 0.00000067 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.04111907 -0.00011977 -0.00010003 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.01753843 -0.00001110 -0.00003038 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.88433456 -0.00128013 -0.00101820 0.00000130 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.87743996 0.00065171 0.00051041 0.00000033 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.81460280 -0.00222210 -0.00205243 0.00000456 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.80771678 0.00260075 0.00217507 0.00000566 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.80335269 -0.00098272 -0.00082030 0.00000081 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.73342401 -0.00012553 -0.00011806 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70457167 0.00002163 0.00000913 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64532385 -0.00002170 -0.00001834 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.56141411 -0.00035266 -0.00035522 0.00000013 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.55978400 -0.00011362 -0.00014459 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55451560 -0.00046115 -0.00044648 0.00000021 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51252678 0.00022963 0.00021689 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.51220128 0.00015355 0.00014369 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50565336 0.00065107 0.00061387 0.00000040 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.49045102 0.00041656 0.00035040 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47998092 0.00015336 0.00018916 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44269328 0.00030921 0.00046471 0.00000014 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.43099083 -0.00037181 -0.00044901 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23589998 0.00069898 0.00061278 0.00000043 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.18842460 0.00054768 0.00053927 0.00000030 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.18692969 0.00157535 0.00141386 0.00000223 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.13951606 0.00072562 0.00051192 0.00000037 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.07187825 -0.00005825 -0.00006346 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.04829761 -0.00000365 -0.00003890 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.91509373 0.00031099 0.00025227 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.90819914 0.00209468 0.00170978 0.00000358 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.84536198 0.00082041 0.00072990 0.00000060 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.83847596 0.00508746 0.00455303 0.00002316 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.83411187 -0.00039022 -0.00036141 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.76418319 0.00055149 0.00035791 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73533085 0.00003308 0.00002919 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67608302 0.00007972 0.00010500 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.59217329 0.00049770 0.00050352 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.59054318 -0.00000913 -0.00003063 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58527478 0.00055631 0.00060395 0.00000034 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.54328596 -0.00090299 -0.00099220 0.00000090 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54296046 0.00021068 0.00018640 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53641254 -0.00088448 -0.00108399 0.00000096 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.52121020 0.00029156 0.00023224 0.00000007 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.51074010 0.00010021 0.00011154 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.47345245 -0.00019632 -0.00003958 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.46175000 0.00010109 0.00009017 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26665916 0.00030978 0.00027677 0.00000009 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21918378 -0.00008234 -0.00016947 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21768887 -0.00002440 -0.00016975 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.17027524 0.00155501 0.00125283 0.00000195 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.08427105 0.00008746 0.00009836 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.06069041 0.00004737 0.00007165 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.92748653 0.00226419 0.00171205 0.00000388 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.92059194 0.00047591 0.00034375 0.00000016 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.85775478 0.00514121 0.00433674 0.00002230 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.85086876 0.00016292 0.00017300 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.84650466 0.00073683 0.00064564 0.00000048 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.77657599 0.00063092 0.00062503 0.00000039 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74772364 0.00003018 0.00002113 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.68847582 -0.00010960 -0.00008108 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60456609 0.00047855 0.00044291 0.00000021 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.60293598 -0.00000746 -0.00001384 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59766758 0.00063880 0.00058833 0.00000038 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55567876 -0.00003255 -0.00015042 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55535325 0.00004410 0.00013836 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54880534 -0.00060720 -0.00066044 0.00000040 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53360300 -0.00034744 -0.00038918 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52313290 -0.00039033 -0.00036005 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48584525 -0.00002014 -0.00032165 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47414280 0.00009147 0.00008386 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27905195 -0.00023810 -0.00018993 0.00000005 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23157657 -0.00118511 -0.00120065 0.00000142 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23008167 -0.00076451 -0.00072761 0.00000056 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18266803 -0.00249358 -0.00211749 0.00000528 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.26321544 -0.00000623 -0.00000783 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.23963480 -0.00000628 -0.00000508 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.10643093 -0.00022166 -0.00012772 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.09953633 -0.00029441 -0.00016538 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.03669917 0.00065369 0.00013502 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.02981316 0.00003089 0.00000486 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.02544906 -0.00025099 -0.00002334 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.04447962 -0.00007862 0.00002946 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07333196 0.00000693 -0.00000791 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13257978 -0.00000009 0.00001043 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21648952 0.00022234 -0.00019994 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21811963 0.00004855 -0.00004262 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22338803 0.00015561 -0.00014660 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26537685 -0.00045011 0.00045035 -0.00000020 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26570235 -0.00021821 0.00022748 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27225027 -0.00002947 0.00003584 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28745261 -0.00014045 0.00014594 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29792271 0.00012381 -0.00013531 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.28704449 0.00004248 -0.00000664 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.26346385 -0.00001777 0.00001840 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.13025997 -0.00000724 -0.00002530 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.12336538 0.00019698 0.00017274 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.06052822 0.00027886 0.00006608 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.05364220 -0.00014580 -0.00003203 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.04927810 0.00072466 -0.00003135 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.02065057 -0.00012499 -0.00003494 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.008 0.04950292 0.00009200 -0.00002919 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10875074 -0.00005249 0.00003257 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19266047 0.00012909 -0.00012450 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19429058 -0.00015999 0.00015804 -0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.008 0.19955898 -0.00011308 0.00009109 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24154780 -0.00019926 0.00018220 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24187331 0.00038266 -0.00036890 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24842122 0.00006569 -0.00009449 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26362356 -0.00005102 0.00002036 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27409366 -0.00026177 0.00027303 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.84040247 0.00003717 0.00001946 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.81682183 0.00001512 0.00001942 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.68361795 0.00136264 0.00126602 0.00000173 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.67672336 0.00183769 0.00177650 0.00000326 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.61388620 -0.00224873 -0.00226859 0.00000510 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.60700018 -0.00072851 -0.00074845 0.00000055 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.60263609 0.00095895 0.00091745 0.00000088 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.53270741 0.00015181 0.00019563 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50385507 -0.00002386 -0.00001365 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44460724 -0.00000911 -0.00002038 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36069751 -0.00016461 -0.00028996 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35906740 -0.00007183 -0.00007609 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35379900 -0.00007343 -0.00018358 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31181018 0.00052693 0.00067149 0.00000035 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31148468 0.00024151 0.00030608 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30493676 0.00004907 0.00009306 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28973442 0.00032505 0.00033587 0.00000011 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27926432 -0.00030880 -0.00031285 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24197667 -0.00034425 -0.00034067 0.00000012 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23027422 0.00034452 0.00035040 0.00000012 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.03518338 0.00003267 0.00000791 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01229201 -0.00007071 0.00000516 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01378691 -0.00017314 0.00001130 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06120054 0.00014714 -0.00004551 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.92180029 0.00002277 -0.00000013 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.89821966 -0.00000860 0.00000792 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.76501578 0.00067003 0.00059522 0.00000040 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.75812118 0.00191227 0.00171411 0.00000328 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.69528403 0.00020656 0.00016199 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.68839801 -0.00095802 -0.00092266 0.00000088 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.68403391 0.00097677 0.00082081 0.00000080 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61410524 -0.00031302 -0.00024858 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58525289 0.00010349 0.00013868 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52600507 0.00000256 -0.00000904 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44209534 -0.00015335 -0.00018162 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44046522 -0.00017780 -0.00022896 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43519683 0.00012900 0.00007317 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39320800 0.00031253 0.00036675 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39288250 0.00044645 0.00050267 0.00000022 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38633459 0.00005099 0.00009716 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37113224 -0.00009813 -0.00009943 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.36066214 -0.00009738 -0.00009073 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32337450 0.00012012 0.00009873 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31167205 0.00002180 0.00001708 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.11658120 -0.00005622 -0.00001546 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.06910582 -0.00177421 -0.00067772 0.00000120 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.06761092 -0.00044676 -0.00015544 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.02019728 -0.00070442 -0.00008869 0.00000006 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.92939079 -0.00009665 -0.00001528 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.90581015 0.00000386 -0.00004518 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.77260627 0.00149463 0.00129070 0.00000193 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.76571167 -0.00146712 -0.00129919 0.00000191 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.70287452 -0.00156175 -0.00142649 0.00000223 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.69598850 0.00066612 0.00060253 0.00000040 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.69162440 -0.00171656 -0.00103543 0.00000178 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.62169573 0.00006316 -0.00026479 -0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59284338 -0.00023619 -0.00028321 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53359556 0.00013635 0.00014293 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44968583 -0.00016232 -0.00029811 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44805571 0.00000340 0.00005130 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44278732 -0.00012506 -0.00006261 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40079850 0.00029573 0.00041969 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40047299 -0.00056018 -0.00058189 0.00000033 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39392508 -0.00032070 -0.00040045 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37872274 0.00016943 0.00015641 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36825263 0.00033519 0.00032943 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33096499 -0.00022896 -0.00012247 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31926254 -0.00017850 -0.00017983 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.12417169 -0.00016116 -0.00015105 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.07669631 0.00402345 0.00171848 0.00000691 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.07520141 -0.00014735 -0.00007033 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.02778777 0.00228429 0.00038763 0.00000089 VJTIM 2 Mu2.0001 In2.007 In1.012 -1.00301769 -0.00011688 -0.00009323 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.97943705 0.00003378 0.00003566 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.84623317 0.00109631 0.00082678 0.00000091 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.83933858 0.00157552 0.00124731 0.00000197 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.77650142 0.00069119 0.00060739 0.00000042 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.76961540 -0.00090704 -0.00081253 0.00000074 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.76525131 -0.00095446 -0.00089038 0.00000085 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.69532263 -0.00013457 -0.00009729 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66647029 0.00007172 0.00008416 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60722246 0.00007939 0.00006466 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52331273 0.00018242 0.00013668 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52168262 -0.00015638 -0.00018661 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51641422 0.00050979 0.00049909 0.00000025 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47442540 -0.00003018 0.00001062 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47409990 0.00024288 0.00028428 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46755198 -0.00029225 -0.00030749 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45234964 -0.00026673 -0.00029452 0.00000008 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44187954 0.00031547 0.00036577 0.00000012 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40459189 0.00025834 0.00029841 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39288944 -0.00031107 -0.00034865 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19779860 0.00002562 0.00002404 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.15032321 -0.00056402 -0.00042222 0.00000024 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14882831 -0.00053214 -0.00039876 0.00000021 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.10141468 0.00012773 0.00006852 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.01258314 -0.00019666 -0.00021663 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.98900250 0.00000048 0.00007205 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.85579862 -0.00050166 -0.00038651 0.00000019 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.84890403 0.00145461 0.00119511 0.00000174 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.78606687 -0.00069480 -0.00065541 0.00000046 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.77918085 0.00011578 0.00010200 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.77481676 -0.00161481 -0.00189942 0.00000307 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.70488808 -0.00049650 -0.00017029 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67603574 0.00043352 0.00046634 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61678791 -0.00015706 -0.00017982 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53287818 0.00008897 0.00012500 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53124807 -0.00004999 0.00000434 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52597967 0.00006273 0.00005717 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48399085 -0.00020605 -0.00026348 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48366535 0.00074396 0.00074639 0.00000056 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47711743 0.00042747 0.00049903 0.00000021 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46191509 0.00016885 0.00014016 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45144499 0.00042496 0.00050622 0.00000022 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41415734 -0.00012883 -0.00027377 0.00000004 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40245489 -0.00037340 -0.00038284 0.00000014 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.20736405 0.00244447 0.00215140 0.00000526 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.15988866 -0.00350460 -0.00274172 0.00000961 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.15839376 0.00177968 0.00140111 0.00000249 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.11098013 -0.00166873 -0.00104436 0.00000174 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.04414977 0.00012243 0.00005454 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.02056913 -0.00005681 -0.00001686 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.88736526 0.00178404 0.00138901 0.00000248 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.88047066 -0.00128878 -0.00104568 0.00000135 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.81763350 -0.00114910 -0.00097984 0.00000113 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.81074749 0.00085839 0.00077188 0.00000066 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.80638339 0.00110918 0.00085719 0.00000095 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.73645472 -0.00013345 -0.00009050 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70760237 0.00029293 0.00029221 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64835455 -0.00021066 -0.00017443 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56444481 -0.00021911 -0.00034142 0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56281470 0.00029258 0.00042092 0.00000012 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55754630 0.00040576 0.00045313 0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51555748 -0.00026666 -0.00016602 0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51523198 0.00032316 0.00026071 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50868406 -0.00009039 -0.00011908 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49348172 -0.00003673 -0.00015802 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48301162 -0.00015393 -0.00018360 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44572398 0.00024302 0.00020120 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43402153 0.00009815 0.00008008 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23893068 0.00209918 0.00205744 0.00000432 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.19145530 -0.00229576 -0.00199060 0.00000457 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18996039 0.00195326 0.00166816 0.00000326 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.14254676 -0.00136857 -0.00099621 0.00000136 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.05787260 -0.00010128 -0.00008089 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.03429196 0.00004871 0.00004777 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.90108808 -0.00039997 -0.00038728 0.00000015 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.89419349 0.00128000 0.00093936 0.00000120 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.83135633 0.00067832 0.00061728 0.00000042 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.82447031 -0.00071699 -0.00057414 0.00000041 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.82010622 -0.00071625 -0.00061631 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.75017754 0.00004683 0.00005258 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.72132520 0.00006048 0.00006821 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66207738 0.00009376 0.00007844 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57816764 0.00073765 0.00075059 0.00000055 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57653753 -0.00029898 -0.00031958 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.57126913 0.00093414 0.00086488 0.00000081 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52928031 -0.00012984 -0.00009266 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.52895481 0.00022844 0.00022311 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52240689 -0.00095300 -0.00092170 0.00000088 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50720455 -0.00001907 0.00000950 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49673445 0.00012399 0.00013962 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45944681 0.00007766 0.00004558 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44774435 -0.00012231 -0.00013015 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25265351 -0.00073452 -0.00072339 0.00000053 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20517813 -0.00146088 -0.00135136 0.00000197 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20368322 -0.00180027 -0.00165559 0.00000298 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15626959 -0.00071235 -0.00054547 0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.08863178 -0.00011089 -0.00010279 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.06505114 0.00004804 0.00006066 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.93184726 0.00164841 0.00125563 0.00000207 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.92495267 0.00325502 0.00261334 0.00000851 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.86211551 0.00032485 0.00020058 0.00000007 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.85522949 -0.00217580 -0.00189028 0.00000411 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.85086540 -0.00055033 -0.00053471 0.00000029 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.78093672 -0.00024982 -0.00015582 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.75208438 0.00005838 0.00008321 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69283655 -0.00004116 -0.00005980 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.60892682 -0.00087615 -0.00087661 0.00000077 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60729671 -0.00039194 -0.00036490 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.60202831 -0.00088808 -0.00098527 0.00000087 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.56003949 0.00094894 0.00096400 0.00000091 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.55971399 -0.00023534 -0.00033060 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55316607 0.00063247 0.00071382 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53796373 -0.00023735 -0.00023805 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52749363 0.00024416 0.00028532 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.49020598 0.00033905 0.00027208 0.00000009 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.47850353 -0.00032559 -0.00033386 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28341269 -0.00051529 -0.00047813 0.00000025 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23593730 -0.00132971 -0.00117137 0.00000156 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23444240 -0.00036127 -0.00024820 0.00000009 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18702877 -0.00175498 -0.00147874 0.00000260 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.10102458 -0.00002194 0.00001725 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.07744394 -0.00001312 -0.00003814 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.94424006 0.00252004 0.00190849 0.00000481 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.93734546 0.00118080 0.00090513 0.00000107 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.87450831 -0.00090543 -0.00077118 0.00000070 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.86762229 -0.00071076 -0.00061509 0.00000044 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.86325819 0.00011901 0.00015225 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.79332952 -0.00023661 -0.00023296 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76447717 -0.00015623 -0.00013860 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70522935 0.00017064 0.00012940 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.62131962 -0.00076872 -0.00082755 0.00000064 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.61968950 -0.00006655 -0.00009233 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61442111 -0.00026261 -0.00027623 0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.57243229 0.00032787 0.00047263 0.00000015 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.57210678 0.00033029 0.00051001 0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56555887 0.00038499 0.00036164 0.00000014 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.55035653 -0.00025845 -0.00024837 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53988642 0.00017113 0.00019406 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.50259878 0.00002213 0.00019399 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49089633 -0.00012210 -0.00013298 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29580548 -0.00008341 -0.00011467 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24833010 0.00260004 0.00256010 0.00000666 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24683520 0.00011692 0.00013711 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.19942156 0.00276360 0.00242574 0.00000670 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.30029568 0.00000375 0.00000417 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.27671504 -0.00000183 -0.00000107 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.14351117 -0.00012539 -0.00009122 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.13661657 -0.00016569 -0.00012017 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.07377941 0.00010152 0.00003736 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.06689340 -0.00019632 -0.00007536 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.06252930 -0.00004911 0.00000415 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.00739937 0.00001781 -0.00000125 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03625172 0.00000140 0.00000011 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09549954 -0.00001074 -0.00000699 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.17940928 0.00004514 -0.00003706 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18103939 0.00003845 -0.00003074 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18630779 -0.00002672 0.00001980 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.22829661 0.00003101 -0.00003839 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.22862211 -0.00009777 0.00009908 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23517003 0.00021644 -0.00021903 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25037237 -0.00014537 0.00013756 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26084247 0.00011946 -0.00010928 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29813011 -0.00000971 0.00001484 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.32412473 0.00002926 -0.00001266 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.30054409 -0.00000044 0.00000352 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.16734021 -0.00003381 -0.00004647 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.16044562 0.00012552 0.00013475 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.09760846 0.00002600 -0.00000463 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.09072244 -0.00005729 0.00000187 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.08635835 0.00040112 -0.00008362 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.01642967 0.00003767 -0.00000919 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01242267 -0.00000034 -0.00000076 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07167050 0.00011546 -0.00004900 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15558023 0.00003512 -0.00003279 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15721034 -0.00008439 0.00007115 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16247874 -0.00000024 -0.00000641 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20446756 0.00004849 -0.00005018 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20479306 0.00017312 -0.00015583 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.21134098 0.00001999 -0.00000983 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22654332 -0.00006648 0.00003312 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23701342 -0.00015668 0.00010214 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27430107 0.00001292 -0.00001003 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28600352 -0.00009900 0.00005352 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.87748271 -0.00000532 -0.00001268 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.85390207 0.00000015 -0.00000088 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.72069819 0.00088327 0.00080628 0.00000071 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.71380360 0.00119725 0.00113919 0.00000136 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.65096644 -0.00011347 -0.00007527 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.64408042 0.00075886 0.00080052 0.00000061 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.63971633 0.00028721 0.00022628 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.56978765 -0.00004028 -0.00005393 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.54093531 0.00000751 0.00001373 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.48168749 0.00003204 0.00005362 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39777775 -0.00004361 -0.00004948 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39614764 -0.00006842 -0.00006739 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.39087924 0.00006747 0.00006925 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34889042 0.00002581 -0.00008648 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34856492 0.00015775 0.00021561 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.34201700 -0.00030861 -0.00046105 0.00000014 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32681466 0.00035586 0.00035007 0.00000012 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31634456 -0.00033103 -0.00032043 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27905691 -0.00007329 -0.00007460 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26735446 0.00007426 0.00006762 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07226362 -0.00001039 -0.00000283 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02478824 -0.00060279 -0.00008318 0.00000005 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02329333 -0.00071885 -0.00009409 0.00000007 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02412030 -0.00018999 0.00002192 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.95888054 0.00002376 0.00000686 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.93529990 0.00001009 0.00001179 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.80209602 0.00035212 0.00030572 0.00000011 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.79520142 0.00121550 0.00107834 0.00000131 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.73236427 0.00025112 0.00021944 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.72547825 0.00017164 0.00018081 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.72111415 0.00059484 0.00047507 0.00000028 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.65118548 0.00011761 0.00009752 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62233313 0.00001948 0.00002252 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56308531 0.00010490 0.00014496 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.47917558 -0.00002469 -0.00002042 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47754546 -0.00010887 -0.00012609 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47227707 0.00020190 0.00019822 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.43028824 0.00000639 -0.00002144 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.42996274 0.00022930 0.00023429 0.00000005 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42341483 -0.00010261 -0.00022180 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40821248 -0.00007799 -0.00007165 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39774238 -0.00010311 -0.00009668 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.36045474 0.00013329 0.00015188 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34875229 -0.00007336 -0.00010546 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.15366144 -0.00002724 -0.00001200 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.10618606 -0.00055954 -0.00028055 0.00000016 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.10469116 -0.00004789 -0.00003092 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.05727752 0.00144114 0.00047374 0.00000068 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.96647103 -0.00005755 0.00000128 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.94289039 0.00000266 -0.00000462 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.80968651 0.00112150 0.00096647 0.00000108 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.80279192 -0.00101136 -0.00088648 0.00000090 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.73995476 0.00043098 0.00043836 0.00000019 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.73306874 0.00011100 0.00005937 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.72870465 -0.00101092 -0.00053384 0.00000054 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.65877597 -0.00009362 0.00000660 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.62992363 -0.00001325 -0.00003512 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.57067580 -0.00025040 -0.00030386 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48676607 -0.00010175 -0.00009827 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48513596 -0.00004427 -0.00000680 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.47986756 -0.00015635 -0.00012117 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43787874 0.00008118 -0.00004537 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43755324 -0.00032931 -0.00024532 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.43100532 -0.00023592 -0.00019206 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41580298 0.00013941 0.00011400 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40533288 0.00028813 0.00025827 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36804523 -0.00011054 -0.00012455 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35634278 0.00000446 0.00006353 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16125194 -0.00007300 -0.00006441 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11377655 0.00079898 0.00045839 0.00000037 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11228165 -0.00047393 -0.00019144 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06486802 -0.00443430 -0.00162966 0.00000723 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.04009793 -0.00005743 -0.00004536 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.01651729 0.00001980 0.00001575 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.88331341 0.00068990 0.00051655 0.00000036 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.87641882 0.00099508 0.00078289 0.00000078 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.81358166 0.00063760 0.00050453 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.80669564 -0.00007280 -0.00008644 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.80233155 -0.00045912 -0.00040830 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.73240287 0.00004928 0.00003818 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70355053 0.00000562 -0.00000598 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64430271 -0.00001537 -0.00000103 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.56039297 0.00001904 0.00002012 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.55876286 -0.00012080 -0.00010214 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55349446 0.00024708 0.00021497 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.51150564 0.00030487 0.00027260 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.51118014 0.00002922 0.00005002 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50463222 0.00032518 0.00028684 0.00000009 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.48942988 -0.00028528 -0.00026740 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.47895978 0.00032041 0.00030886 0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.44167214 0.00020521 0.00023103 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.42996968 -0.00021346 -0.00025927 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23487884 -0.00006799 -0.00005334 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18740346 0.00037254 0.00039597 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18590855 0.00050243 0.00048627 0.00000024 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13849492 -0.00009268 -0.00006824 0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.04966338 -0.00007780 -0.00011462 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.02608274 0.00002564 0.00002462 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.89287886 -0.00022789 -0.00017023 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.88598427 0.00085825 0.00070095 0.00000060 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.82314711 -0.00043343 -0.00035176 0.00000015 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.81626109 0.00023467 0.00022227 0.00000005 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.81189700 -0.00071948 -0.00092722 0.00000067 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.74196832 0.00005693 -0.00002547 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71311598 0.00010077 0.00010212 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65386816 0.00032628 0.00038327 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56995842 0.00008164 0.00007436 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56832831 0.00005533 0.00010186 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56305991 0.00022489 0.00019772 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.52107109 -0.00007672 -0.00006917 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.52074559 0.00040882 0.00034210 0.00000014 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51419767 0.00010118 0.00011570 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49899533 0.00021417 0.00023365 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48852523 0.00049621 0.00051478 0.00000026 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.45123759 -0.00007141 -0.00006912 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43953513 0.00041654 0.00039300 0.00000016 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24444429 0.00026584 0.00022559 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19696891 -0.00080442 -0.00066889 0.00000054 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19547400 -0.00194442 -0.00177065 0.00000344 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14806037 0.00361840 0.00268625 0.00000972 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.08123001 0.00011500 0.00005807 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.05764938 -0.00000453 0.00000347 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.92444550 0.00171319 0.00132847 0.00000228 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.91755090 -0.00103652 -0.00084974 0.00000088 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.85471375 0.00120768 0.00099236 0.00000120 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.84782773 -0.00087923 -0.00075864 0.00000067 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.84346363 0.00091354 0.00071513 0.00000065 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.77353496 0.00008012 0.00005391 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74468261 -0.00005357 -0.00003252 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68543479 0.00033739 0.00031216 0.00000011 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.60152506 -0.00013687 -0.00010172 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.59989494 0.00021454 0.00028759 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59462654 0.00020656 0.00019300 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.55263772 0.00007960 -0.00011810 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55231222 0.00016285 0.00013050 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54576431 0.00044874 0.00051514 0.00000023 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.53056196 -0.00021903 -0.00018654 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.52009186 -0.00025919 -0.00024967 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48280422 0.00014677 0.00016973 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.47110177 -0.00014643 -0.00013730 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27601092 -0.00003017 -0.00003327 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22853554 0.00028541 0.00030531 0.00000009 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22704063 -0.00228305 -0.00206588 0.00000472 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17962700 0.00252444 0.00208303 0.00000526 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.09495284 -0.00007853 -0.00006346 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.07137220 0.00001445 0.00000914 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.93816833 -0.00054932 -0.00048281 0.00000027 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.93127373 0.00087734 0.00063777 0.00000056 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.86843657 -0.00033526 -0.00029600 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.86155056 0.00039130 0.00031640 0.00000012 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.85718646 -0.00055765 -0.00046693 0.00000026 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.78725779 -0.00002641 -0.00002345 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.75840544 -0.00005107 -0.00005876 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.69915762 -0.00007256 -0.00006899 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61524788 0.00015856 0.00013027 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.61361777 -0.00021777 -0.00020204 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.60834937 0.00019822 0.00015746 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56636055 0.00102521 0.00100948 0.00000103 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56603505 -0.00009540 -0.00011555 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.55948713 0.00107578 0.00090457 0.00000097 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54428479 0.00004876 0.00003639 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53381469 0.00017716 0.00017563 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49652705 0.00006760 0.00008766 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48482460 -0.00008877 -0.00010753 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.28973375 0.00009345 0.00007539 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24225837 0.00125604 0.00137784 0.00000173 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24076346 0.00220137 0.00230880 0.00000508 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19334983 0.00104297 0.00090191 0.00000094 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.12571202 -0.00007137 -0.00006696 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.10213138 0.00002110 0.00001661 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.96892750 0.00092062 0.00070125 0.00000065 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.96203291 0.00227067 0.00182058 0.00000413 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.89919575 0.00050606 0.00037729 0.00000019 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.89230973 0.00055046 0.00047160 0.00000026 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.88794564 -0.00032127 -0.00030662 0.00000010 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.81801696 0.00007236 0.00004555 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.78916462 0.00011859 0.00011364 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.72991680 0.00026047 0.00028280 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.64600706 -0.00014768 -0.00012016 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.64437695 -0.00029198 -0.00024400 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63910855 -0.00009277 -0.00005417 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.59711973 -0.00084696 -0.00081592 0.00000069 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.59679423 0.00013705 0.00004884 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.59024631 -0.00135195 -0.00148635 0.00000201 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.57504397 -0.00019014 -0.00016872 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56457387 0.00024696 0.00021840 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.52728623 0.00020216 0.00023693 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51558377 -0.00010931 -0.00016698 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.32049293 0.00022884 0.00019803 0.00000005 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27301755 -0.00155902 -0.00172238 0.00000269 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27152264 -0.00142910 -0.00157448 0.00000225 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22410901 0.00250773 0.00228010 0.00000572 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.13810482 0.00001719 0.00003997 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.11452418 0.00001115 0.00000682 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.98132030 0.00192804 0.00145242 0.00000280 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.97442571 0.00070033 0.00053041 0.00000037 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.91158855 0.00113777 0.00089726 0.00000102 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.90470253 -0.00019692 -0.00016822 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.90033843 0.00025051 0.00024568 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.83040976 0.00009794 0.00009260 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.80155742 0.00004965 0.00003097 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.74230959 -0.00019589 -0.00014832 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65839986 -0.00026398 -0.00019907 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65676975 -0.00001144 -0.00003071 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.65150135 0.00016750 0.00014179 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.60951253 -0.00034525 -0.00048097 0.00000017 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60918702 0.00016842 0.00035037 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60263911 -0.00058358 -0.00057017 0.00000033 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.58743677 -0.00025360 -0.00022851 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57696667 0.00005955 0.00004894 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53967902 0.00015009 0.00013151 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52797657 -0.00019364 -0.00021920 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33288573 -0.00033982 -0.00028481 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28541034 -0.00084521 -0.00087066 0.00000074 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28391544 -0.00060330 -0.00067837 0.00000041 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23650181 -0.00415539 -0.00387688 0.00001611 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.31847224 -0.00003979 -0.00004208 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.29489161 -0.00000170 -0.00000361 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.16168773 0.00014114 0.00011205 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.15479313 -0.00009895 -0.00008060 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.09195598 -0.00063254 -0.00030909 0.00000020 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.08506996 0.00047844 0.00022011 0.00000011 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.08070586 -0.00067392 -0.00028039 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.01077719 -0.00011649 -0.00000717 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01807516 0.00000249 0.00000006 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07732298 0.00001009 -0.00000363 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16123271 -0.00008013 0.00005106 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16286283 0.00007140 -0.00004459 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16813122 0.00005059 -0.00002907 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21012005 0.00031195 -0.00027710 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.21044555 -0.00049660 0.00044558 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21699346 -0.00029546 0.00027262 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23219581 0.00038542 -0.00036302 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24266591 0.00037900 -0.00034936 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.27995355 -0.00005607 0.00005667 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29165600 -0.00003850 0.00003424 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.34230129 0.00000979 -0.00000215 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.31872065 0.00000235 0.00000291 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.18551678 0.00007391 0.00008660 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.17862218 0.00010306 0.00012005 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.11578502 -0.00027451 -0.00010669 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.10889900 0.00022016 0.00008807 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.10453491 0.00029538 0.00008664 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.03460623 0.00000833 -0.00000280 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00575389 0.00000180 0.00000070 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05349393 0.00002055 -0.00000782 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13740367 -0.00008198 0.00005203 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.13903378 -0.00008226 0.00007731 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14430218 0.00005731 -0.00007951 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18629100 0.00029068 -0.00024423 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18661650 0.00028918 -0.00024836 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19316442 -0.00019020 0.00015849 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20836676 0.00018418 -0.00010655 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21883686 -0.00017867 0.00008556 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25612450 -0.00004991 0.00003589 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26782696 0.00005540 -0.00003933 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.89565927 0.00012942 0.00009768 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.87207863 -0.00001074 -0.00000510 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.73887476 -0.00047484 -0.00044978 0.00000021 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.73198016 0.00029098 0.00026466 0.00000008 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.66914300 0.00161633 0.00154951 0.00000250 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.66225699 -0.00118506 -0.00117123 0.00000139 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.65789289 0.00183020 0.00174871 0.00000320 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.58796422 0.00015145 0.00016126 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55911187 -0.00002579 -0.00001941 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.49986405 -0.00002743 -0.00001849 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41595431 -0.00005054 -0.00003853 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41432420 0.00010003 0.00009511 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40905580 0.00006178 0.00006337 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36706698 -0.00045250 -0.00052925 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36674148 0.00074339 0.00087253 0.00000065 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.36019356 0.00044019 0.00052160 0.00000023 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34499122 -0.00080691 -0.00086667 0.00000070 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33452112 -0.00081931 -0.00087281 0.00000072 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29723348 0.00016184 0.00014715 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28553103 0.00014068 0.00011784 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09044018 0.00002941 0.00002191 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04296480 -0.00081399 -0.00018756 0.00000015 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04146989 0.00078217 0.00017237 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00594374 0.00035373 -0.00001089 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.97705710 -0.00005418 -0.00004066 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.95347646 0.00001890 0.00001482 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.82027258 -0.00029891 -0.00025178 0.00000008 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.81337799 0.00062581 0.00050687 0.00000032 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.75054083 -0.00064729 -0.00054242 0.00000035 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.74365481 0.00059765 0.00052857 0.00000032 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.73929071 -0.00012677 -0.00011725 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.66936204 0.00007497 0.00009026 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64050969 0.00008414 0.00008451 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58126187 0.00001659 0.00001887 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49735214 0.00013795 0.00012037 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49572203 -0.00016464 -0.00016012 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49045363 0.00010304 0.00011878 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44846481 -0.00012795 -0.00015745 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44813930 0.00074565 0.00086093 0.00000064 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44159139 0.00023401 0.00027219 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42638905 0.00027811 0.00029314 0.00000008 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41591895 -0.00005826 -0.00003912 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37863130 -0.00008547 -0.00009362 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36692885 -0.00000868 -0.00002191 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.17183800 0.00056571 0.00039074 0.00000022 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.12436262 -0.00086862 -0.00052801 0.00000046 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.12286772 0.00031323 0.00018966 0.00000006 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.07545408 0.00031164 0.00011918 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.98464759 -0.00005029 -0.00002633 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.96106695 0.00000624 0.00000399 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.82786307 -0.00093248 -0.00075012 0.00000070 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.82096848 -0.00075962 -0.00061572 0.00000047 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.75813132 0.00065964 0.00054165 0.00000036 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.75124530 -0.00057739 -0.00049317 0.00000028 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.74688121 -0.00100255 -0.00080850 0.00000081 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.67695253 0.00000844 0.00003368 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64810019 0.00001443 -0.00001862 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58885237 -0.00005842 -0.00007038 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50494263 -0.00007886 -0.00004409 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50331252 0.00019892 0.00023471 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49804412 -0.00058720 -0.00062049 0.00000036 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45605530 -0.00075682 -0.00084878 0.00000064 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45572980 -0.00027952 -0.00032130 0.00000009 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44918188 0.00041884 0.00050273 0.00000021 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43397954 -0.00038445 -0.00036076 0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42350944 0.00040897 0.00038461 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38622180 0.00009620 0.00008588 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37451934 -0.00014074 -0.00014123 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.17942850 0.00023339 0.00017195 0.00000004 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.13195312 0.00045460 0.00029561 0.00000013 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13045821 0.00102855 0.00064730 0.00000067 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.08304458 0.00001946 0.00000243 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.05827449 -0.00018851 -0.00013124 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.03469385 0.00001908 0.00000971 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.90148998 -0.00069361 -0.00045028 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.89459538 0.00057643 0.00038210 0.00000022 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.83175822 -0.00137130 -0.00113718 0.00000156 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.82487221 0.00114568 0.00098259 0.00000113 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.82050811 -0.00187130 -0.00157092 0.00000294 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.75057944 -0.00025795 -0.00024777 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72172709 0.00014956 0.00012472 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66247927 0.00001161 0.00000465 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57856953 -0.00001776 0.00002226 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57693942 0.00004342 -0.00002158 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57167102 0.00004899 0.00002061 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.52968220 -0.00019769 -0.00021024 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52935670 0.00047523 0.00051137 0.00000024 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52280878 0.00023486 0.00025395 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50760644 0.00069396 0.00072138 0.00000050 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49713634 0.00078638 0.00083154 0.00000065 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.45984870 -0.00015488 -0.00015517 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44814625 -0.00017102 -0.00017260 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25305540 0.00059574 0.00051175 0.00000030 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20558002 -0.00053654 -0.00046088 0.00000025 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20408511 0.00037377 0.00032050 0.00000012 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15667148 0.00022774 0.00016092 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.06783994 -0.00015091 -0.00011331 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.04425930 0.00003869 0.00002542 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.91105543 0.00088059 0.00064775 0.00000057 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.90416083 0.00100067 0.00075782 0.00000076 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.84132367 0.00101443 0.00088246 0.00000090 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.83443766 -0.00073490 -0.00065465 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.83007356 -0.00126601 -0.00110204 0.00000140 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.76014489 -0.00000058 -0.00001582 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73129254 0.00009257 0.00011191 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67204472 0.00007407 0.00007488 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58813498 0.00009316 0.00004366 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58650487 -0.00031905 -0.00035378 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58123647 0.00064270 0.00067250 0.00000043 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53924765 0.00060287 0.00064020 0.00000039 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53892215 0.00047611 0.00051320 0.00000024 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53237423 -0.00024514 -0.00029335 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51717189 -0.00053099 -0.00058122 0.00000031 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50670179 0.00054860 0.00061120 0.00000034 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46941415 0.00007745 0.00008465 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45771170 -0.00007608 -0.00007837 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26262085 -0.00010156 -0.00009722 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.21514547 -0.00070508 -0.00061791 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21365056 -0.00081761 -0.00072320 0.00000059 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.16623693 0.00007507 0.00005961 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.09940658 0.00001938 0.00000651 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.07582594 -0.00000293 -0.00000081 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.94262206 -0.00028122 -0.00021031 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.93572746 0.00017261 0.00014555 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.87289031 -0.00059961 -0.00047292 0.00000028 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.86600429 0.00045576 0.00037434 0.00000017 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.86164019 0.00040317 0.00030763 0.00000012 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.79171152 -0.00001339 -0.00001553 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76285917 0.00000192 0.00002822 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70361135 0.00000229 0.00001145 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.61970162 -0.00004105 -0.00000275 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61807150 -0.00006601 -0.00002220 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61280311 0.00001115 -0.00000344 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.57081428 -0.00009241 -0.00010416 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.57048878 0.00019331 0.00020129 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56394087 0.00011117 0.00012281 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54873852 0.00034079 0.00035046 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53826842 -0.00018804 -0.00018543 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.50098078 -0.00007907 -0.00007589 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.48927833 0.00002340 0.00001945 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.29418748 0.00011097 0.00009025 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24671210 -0.00017235 -0.00016745 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24521720 0.00011359 0.00010909 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19780356 0.00008788 0.00007403 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.11312940 -0.00008367 -0.00005629 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.08954877 0.00001391 0.00000802 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.95634489 -0.00043273 -0.00026617 0.00000012 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.94945029 0.00042153 0.00028295 0.00000012 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.88661314 -0.00010051 -0.00008940 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.87972712 0.00011259 0.00009659 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.87536302 -0.00065138 -0.00053114 0.00000035 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.80543435 -0.00004992 -0.00004841 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77658200 0.00008751 0.00007169 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71733418 -0.00000420 -0.00000584 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63342445 -0.00001477 -0.00002020 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.63179433 -0.00000926 -0.00000576 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62652593 0.00001914 0.00002515 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58453711 -0.00034529 -0.00036393 0.00000013 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58421161 0.00058946 0.00061730 0.00000036 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57766370 0.00036574 0.00039107 0.00000014 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.56246135 0.00000399 0.00001483 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.55199125 0.00025032 0.00026588 0.00000007 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51470361 -0.00004470 -0.00004755 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50300116 -0.00010206 -0.00010841 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.30791031 0.00042477 0.00038970 0.00000017 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26043493 -0.00059694 -0.00057970 0.00000035 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.25894002 0.00057680 0.00057024 0.00000033 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21152639 0.00019351 0.00016131 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.14388858 -0.00017025 -0.00011288 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.12030794 0.00001999 0.00000904 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.98710407 -0.00058126 -0.00038232 0.00000022 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.98020947 0.00011782 0.00005321 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.91737231 -0.00123181 -0.00093114 0.00000115 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.91048630 0.00109569 0.00086715 0.00000095 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.90612220 -0.00167990 -0.00130763 0.00000220 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.83619353 -0.00020370 -0.00018454 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80734118 0.00012584 0.00010921 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.74809336 0.00001172 0.00000729 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66418362 0.00021519 0.00022414 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66255351 -0.00029986 -0.00024686 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65728511 -0.00022196 -0.00019567 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61529629 -0.00036391 -0.00038197 0.00000014 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61497079 0.00025524 0.00027425 0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.60842287 0.00027228 0.00030108 0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.59322053 0.00063085 0.00061113 0.00000039 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.58275043 0.00071228 0.00069769 0.00000050 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54546279 -0.00011292 -0.00010493 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.53376034 -0.00014357 -0.00014393 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33866949 0.00080635 0.00074077 0.00000060 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.29119411 -0.00014673 -0.00015304 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.28969920 0.00041070 0.00042923 0.00000018 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24228557 0.00019314 0.00017804 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.15628138 -0.00011228 -0.00006787 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.13270074 0.00001514 0.00000558 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.99949686 -0.00058587 -0.00041991 0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.99260227 0.00022919 0.00013190 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.92976511 -0.00101150 -0.00077211 0.00000078 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.92287909 0.00089082 0.00070437 0.00000063 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.91851500 -0.00096734 -0.00073713 0.00000071 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.84858632 -0.00013702 -0.00012003 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.81973398 0.00010569 0.00006140 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.76048616 0.00000665 -0.00000509 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67657642 0.00025525 0.00019718 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67494631 -0.00013379 -0.00013740 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.66967791 -0.00021361 -0.00018377 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62768909 -0.00019323 -0.00020458 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62736359 0.00047876 0.00051472 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.62081567 0.00019448 0.00021151 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60561333 0.00056843 0.00054539 0.00000031 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59514323 0.00037476 0.00036755 0.00000014 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55785559 -0.00011828 -0.00012430 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54615313 -0.00008352 -0.00008370 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35106229 0.00067229 0.00062229 0.00000042 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30358691 -0.00048487 -0.00051378 0.00000025 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30209200 0.00029858 0.00030580 0.00000009 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25467837 0.00011336 0.00009986 0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.06310026 -0.00011669 -0.00004367 0.00000001 ATVX 1 Mu1.0002 Se1.024 -0.04092019 0.00001078 0.00000365 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.03237851 0.00001723 0.00000464 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.03051073 0.00000219 0.00000124 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.02907550 -0.00000601 -0.00000175 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.01331536 0.00000668 0.00000046 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.00653761 0.00003813 -0.00000143 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.01287729 -0.00001426 0.00000121 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.01539318 -0.00000816 0.00000113 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.02685497 -0.00000345 0.00000070 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.02861341 0.00000918 -0.00000160 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.03028934 0.00000732 -0.00000124 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.03563783 -0.00000051 0.00000018 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.03798677 0.00000230 -0.00000070 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.04036146 -0.00000086 0.00000046 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.05683304 -0.00000979 0.00000289 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.06007250 0.00000158 -0.00000057 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.06741267 0.00000062 -0.00000087 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.07047640 -0.00002505 0.00001010 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.07445342 0.00002133 -0.00000898 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.07763810 -0.00003578 0.00001444 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.08426575 -0.00002225 0.00000956 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.09685152 0.00000139 -0.00000070 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.10009022 -0.00000105 -0.00000005 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.10457278 0.00000305 -0.00000216 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.11086679 -0.00001807 0.00001383 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.11515348 -0.00001135 0.00000580 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.11789877 0.00000067 -0.00000003 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.12657187 -0.00000193 0.00000121 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.13416275 0.00000359 -0.00000375 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.13874394 0.00000125 -0.00000150 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.14754346 -0.00000608 0.00000627 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.15461426 0.00000031 -0.00000026 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.17198162 0.00001279 -0.00001409 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.18349892 0.00000590 -0.00000715 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.20346073 -0.00000282 0.00000159 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.21037706 0.00001102 -0.00001131 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.22527924 -0.00001415 0.00001484 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.22865808 0.00000718 -0.00000701 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.24362864 -0.00000392 -0.00000310 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.24776915 -0.00001876 0.00001855 0.00000000 ATVX 1 Mu1.0042 Se1.024 0.24960338 -0.00004515 0.00004534 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.25058344 -0.00001287 0.00002667 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.25589118 0.00006031 -0.00007251 0.00000000 ATVX 1 Mu1.0045 Se1.024 0.25865332 0.00000261 -0.00000624 0.00000000 ATVX 1 Mu1.0046 Se1.024 0.26423483 -0.00001341 0.00002036 0.00000000 ATVX 1 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Mu1.0001 Se2.017 In2.009 In1.017 -0.01686666 -0.00003764 -0.00000355 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.15975565 0.00038663 -0.00037726 -0.00000015 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.16663630 -0.00018642 0.00017552 -0.00000003 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.24132363 -0.00029120 0.00033477 -0.00000010 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.01076706 0.00008484 -0.00000521 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.18738937 -0.00104728 0.00109416 -0.00000115 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.19427002 0.00072495 -0.00074133 -0.00000054 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.26895736 0.00072510 -0.00086239 -0.00000063 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.01836828 -0.00000657 0.00000009 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.19499059 -0.00089067 0.00095471 -0.00000085 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.20187124 0.00012829 -0.00013911 -0.00000002 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.27655857 0.00021348 -0.00026778 -0.00000006 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.02327458 -0.00003236 0.00000380 0.00000000 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.19989689 0.00063320 -0.00064341 -0.00000041 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.20677755 -0.00037169 0.00036583 -0.00000014 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.28146488 -0.00032732 0.00035959 -0.00000012 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.04649532 0.00007718 -0.00002120 0.00000000 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.22311763 -0.00027163 0.00033430 -0.00000009 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.22999828 0.00013797 -0.00015053 -0.00000002 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.06732042 0.00001501 -0.00000739 0.00000000 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.24394273 0.00101183 -0.00119880 -0.00000121 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.25082338 -0.00051037 0.00059304 -0.00000030 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.07330285 -0.00008698 0.00003396 0.00000000 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.24992516 0.00127279 -0.00157757 -0.00000201 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.25680581 -0.00077442 0.00092876 -0.00000072 VJAIP 1 Mu1.0001 Se2.024 In2.009 In1.017 0.11144880 -0.00000471 0.00000257 0.00000000 VJAIP 1 Mu1.0002 Se2.024 In2.009 In1.017 0.28807111 0.00065466 -0.00083434 -0.00000055 VJAIP 1 Mu1.0003 Se2.024 In2.009 In1.017 0.29495176 -0.00017353 0.00021196 -0.00000004 VJAIP 1 Mu1.0001 Se2.025 In2.009 In1.017 0.11868750 -0.00001102 0.00000417 0.00000000 VJAIP 1 Mu1.0002 Se2.025 In2.009 In1.017 0.29530981 0.00099566 -0.00129351 -0.00000129 VJAIP 1 Mu1.0001 Se2.026 In2.009 In1.017 0.14535838 0.00003031 -0.00001987 0.00000000 VJAIP 1 Mu1.0001 Se2.027 In2.009 In1.017 0.18356264 -0.00001306 0.00001693 0.00000000 VJAIP 1 Mu1.0001 Se2.028 In2.009 In1.017 0.23011841 -0.00010545 0.00009840 -0.00000001 VJAIP 1 Mu1.0001 Se2.029 In2.009 In1.017 0.26721253 0.00011669 -0.00011760 -0.00000001 VJAIP 1 Mu1.0001 Se2.030 In2.009 In1.017 0.29058658 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Mu2.0001 Se1.024 In2.004 In1.017 0.21527816 0.00006634 -0.00006160 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.004 In1.017 0.28500696 -0.00026621 0.00027064 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.24093596 -0.00008371 0.00011397 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.25287360 0.00007904 -0.00007222 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.27294189 -0.00013856 0.00018637 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.28336748 -0.00010789 0.00014554 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.24056458 -0.00040033 0.00050994 -0.00000020 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.26622238 0.00009886 -0.00010558 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27816001 0.00008142 -0.00014036 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29822831 0.00010284 -0.00012751 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.23099913 0.00000479 0.00000469 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.25665693 0.00013411 -0.00020414 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26859456 -0.00054621 0.00068232 -0.00000037 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28866286 0.00022311 -0.00031356 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29908844 -0.00011531 0.00014307 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19943250 -0.00004225 0.00004663 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.014 0.26916129 0.00085203 -0.00110057 -0.00000094 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.22509029 0.00001238 -0.00001655 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.014 0.29481909 -0.00028173 0.00035296 -0.00000010 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.23702793 -0.00018609 0.00022328 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.25709622 -0.00003431 0.00003906 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.26752181 0.00009809 -0.00011295 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.29435718 -0.00009021 0.00012353 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.18570967 -0.00009002 0.00009653 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.25543846 -0.00004136 0.00003749 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.21136746 0.00001252 -0.00001126 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.28109626 0.00027456 -0.00028769 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.22330510 0.00005445 -0.00006399 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.015 0.29303390 -0.00005988 0.00011863 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.24337340 0.00013690 -0.00016731 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.25379898 -0.00007732 0.00008303 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.28063435 -0.00002669 0.00004113 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29522621 0.00005371 -0.00007304 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.15495049 -0.00019776 0.00018112 -0.00000004 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.22467928 0.00047435 -0.00062140 -0.00000029 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.18060829 0.00005085 -0.00005688 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.25033708 0.00028755 -0.00044967 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.19254592 0.00004509 -0.00004584 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.26227472 0.00021492 -0.00023476 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.21261422 0.00020282 -0.00022166 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.016 0.28234301 -0.00012751 0.00011021 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.22303980 -0.00008520 0.00008778 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.016 0.29276860 0.00008648 -0.00007680 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.24987517 -0.00012803 0.00015107 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26446703 0.00022897 -0.00029480 -0.00000007 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.27640730 -0.00002466 0.00002715 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.016 0.29835859 -0.00004343 0.00006872 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14255769 -0.00016197 0.00013674 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.017 0.21228649 0.00078889 -0.00092785 -0.00000073 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16821549 0.00004958 -0.00005041 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.23794428 0.00011739 -0.00019581 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.18015312 -0.00012355 0.00011829 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.24988192 0.00047543 -0.00066171 -0.00000031 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.20022142 0.00012364 -0.00013046 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.26995021 -0.00020836 0.00017808 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.21064701 0.00005089 -0.00006124 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.28037580 -0.00035079 0.00033471 -0.00000012 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23748237 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Mu2.0001 Se1.025 In2.006 In1.012 0.21216052 0.00027027 -0.00029282 -0.00000008 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.012 0.28188932 0.00071424 -0.00085109 -0.00000061 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.22409816 0.00011921 -0.00012985 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.012 0.29382695 0.00087576 -0.00110243 -0.00000097 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24416645 0.00038231 -0.00047920 -0.00000018 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25459204 0.00011329 -0.00014008 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.28142741 -0.00010409 0.00012642 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29601927 0.00046848 -0.00058545 -0.00000027 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17693728 0.00031930 -0.00033148 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.24666607 0.00090371 -0.00106992 -0.00000097 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20259507 0.00003987 -0.00002844 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.27232387 0.00013684 -0.00013861 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21453271 -0.00105134 0.00119853 -0.00000126 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.28426150 -0.00163416 0.00205119 -0.00000335 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23460100 -0.00037737 0.00046607 -0.00000018 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24502659 -0.00033266 0.00041647 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.27186196 0.00016887 -0.00022224 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28645382 -0.00029717 0.00041001 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29839409 0.00002003 -0.00003174 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14537064 0.00023192 -0.00020440 -0.00000005 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.21509944 -0.00048341 0.00050010 -0.00000024 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.17102844 0.00011117 -0.00010275 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.24075723 0.00042617 -0.00048111 -0.00000021 VJAIP 2 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Mu2.0001 Se1.031 In2.006 In1.015 0.25310463 -0.00031550 0.00040496 -0.00000013 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.27505592 0.00005574 -0.00010236 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.28872356 0.00062135 -0.00080058 -0.00000050 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.015 0.29987540 -0.00088851 0.00115766 -0.00000103 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 0.10088864 -0.00034590 0.00020981 -0.00000007 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.17061743 -0.00096777 0.00087194 -0.00000084 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.12654643 -0.00001417 -0.00000187 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.19627523 0.00017782 -0.00026528 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.13848407 0.00039067 -0.00032404 -0.00000013 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.20821286 0.00093299 -0.00099386 -0.00000093 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.15855236 0.00054024 -0.00050435 -0.00000027 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.22828116 0.00130830 -0.00147499 -0.00000193 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.016 0.16897795 0.00011199 -0.00009413 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.016 0.23870675 0.00053596 -0.00056340 -0.00000030 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.016 0.19581332 -0.00025251 0.00023882 -0.00000006 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.016 0.26554211 -0.00073825 0.00081204 -0.00000060 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.016 0.21040518 0.00038391 -0.00043822 -0.00000017 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.016 0.28013397 0.00123922 -0.00159244 -0.00000197 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.22234545 -0.00024365 0.00030218 -0.00000007 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.016 0.29207424 -0.00048695 0.00064318 -0.00000031 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.24429674 -0.00000799 -0.00001996 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.25796438 0.00079272 -0.00105055 -0.00000083 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.26911622 -0.00103890 0.00129548 -0.00000135 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.27337450 0.00092002 -0.00116608 -0.00000107 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.28170307 -0.00003585 -0.00000403 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.016 0.29564764 0.00031799 -0.00039447 -0.00000013 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 0.08849584 -0.00010197 0.00005032 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.15822463 -0.00084431 0.00071979 -0.00000061 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 0.11415363 0.00005266 -0.00004032 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.18388243 0.00023163 -0.00027536 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 0.12609127 -0.00003380 0.00001354 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.19582007 0.00023070 -0.00030705 -0.00000007 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.14615957 0.00020201 -0.00018602 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.21588836 0.00131978 -0.00146531 -0.00000193 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.15658515 0.00016672 -0.00016734 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.22631395 0.00107799 -0.00122380 -0.00000132 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.18342052 -0.00009530 0.00008107 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.25314931 -0.00072376 0.00081715 -0.00000059 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.19801238 0.00025438 -0.00027868 -0.00000007 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.26774117 0.00139860 -0.00172699 -0.00000242 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.20995265 0.00017515 -0.00023081 -0.00000004 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.27968144 0.00057628 -0.00081304 -0.00000047 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.23190394 0.00001450 -0.00001315 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.24557158 0.00027373 -0.00040412 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.25672342 -0.00003698 0.00007155 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26098170 0.00046634 -0.00061078 -0.00000028 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.26931027 0.00003470 -0.00002918 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28325484 0.00035715 -0.00044774 -0.00000016 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.29642204 -0.00002088 0.00003393 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.25096659 -0.00096920 0.00111346 -0.00000108 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.27662439 0.00013459 -0.00014257 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.28856203 -0.00028592 0.00039088 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.24337610 -0.00027410 0.00031059 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.26903390 0.00009372 -0.00011568 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28097153 0.00039596 -0.00055774 -0.00000022 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.16974920 0.00000159 -0.00000722 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.23947799 -0.00056326 0.00068088 -0.00000038 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.19540699 0.00049559 -0.00050902 -0.00000025 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.26513579 0.00025753 -0.00030718 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.20734463 -0.00045814 0.00051007 -0.00000023 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.27707343 -0.00004991 0.00007661 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.22741293 0.00041322 -0.00051006 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.012 0.29714172 0.00006104 -0.00003479 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.23783851 -0.00024034 0.00028711 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.26467388 -0.00006831 0.00008394 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.27926574 0.00051525 -0.00061802 -0.00000032 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.29120601 -0.00057350 0.00073097 -0.00000042 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16018375 -0.00028965 0.00027662 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.22991254 0.00048279 -0.00054166 -0.00000026 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.18584154 0.00000846 -0.00003086 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.25557034 -0.00022713 0.00025898 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.19777918 -0.00119750 0.00129470 -0.00000155 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.26750798 0.00014706 -0.00018998 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.21784748 0.00042861 -0.00049467 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.28757627 -0.00000531 -0.00002258 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.22827306 -0.00045460 0.00055492 -0.00000025 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.29800186 0.00019620 -0.00027671 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25510843 -0.00009801 0.00012046 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.26970029 0.00036808 -0.00050255 -0.00000018 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.28164056 -0.00000560 0.00002991 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.12861711 0.00009204 -0.00007296 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.19834591 -0.00004683 0.00005888 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.15427491 -0.00018447 0.00016272 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.22400370 -0.00001729 0.00003952 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.16621255 -0.00012799 0.00011747 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.23594134 -0.00016650 0.00021712 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.18628084 -0.00010599 0.00008696 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.25600964 -0.00006690 0.00009255 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.19670643 0.00023963 -0.00026504 -0.00000006 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.26643522 -0.00012312 0.00015781 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.014 0.22354180 0.00013547 -0.00014576 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.014 0.29327059 -0.00008870 0.00010648 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.014 0.23813365 -0.00013085 0.00014306 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.014 0.25007392 0.00050460 -0.00065962 -0.00000033 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.014 0.27202522 -0.00025019 0.00039649 -0.00000010 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.014 0.28569285 0.00007862 -0.00013923 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.014 0.29684469 0.00032479 -0.00041831 -0.00000014 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.11489429 -0.00014439 0.00009585 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.015 0.18462308 -0.00002899 0.00003566 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.14055208 0.00012910 -0.00008555 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.21028088 -0.00005398 0.00004366 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.15248972 -0.00015282 0.00015180 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.22221851 0.00002626 -0.00004309 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.17255801 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Mu2.0001 Se1.035 In2.007 In1.015 0.28738015 0.00007962 -0.00014253 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.015 0.29570871 0.00033616 -0.00045312 -0.00000015 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.08413511 -0.00013523 0.00005795 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.15386390 -0.00017310 0.00017978 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.10979290 0.00014769 -0.00012191 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.17952170 0.00005664 -0.00002019 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.016 0.12173054 -0.00003388 0.00004535 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.016 0.19145934 0.00009690 -0.00010535 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.14179884 0.00036229 -0.00031048 -0.00000011 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.21152763 0.00010533 -0.00010687 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.016 0.15222442 -0.00043761 0.00040834 -0.00000018 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.016 0.22195322 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Mu2.0001 Se1.036 In2.007 In1.016 0.26494954 0.00022496 -0.00031518 -0.00000007 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.016 0.27889411 0.00027585 -0.00029454 -0.00000008 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.016 0.29206130 0.00026482 -0.00024950 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.016 0.29567761 -0.00024466 0.00033719 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.07174231 -0.00009942 0.00003476 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.14147110 -0.00013494 0.00012777 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 0.09740011 0.00010306 -0.00007671 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.16712890 0.00001544 0.00001584 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 0.10933774 -0.00018429 0.00011120 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.017 0.17906654 -0.00006675 0.00009959 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.017 0.12940604 0.00021293 -0.00017825 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.017 0.19913483 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Mu2.0002 Se1.033 In2.007 In1.017 0.29854684 -0.00013726 0.00024292 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.017 0.23996989 0.00024498 -0.00027539 -0.00000007 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.24422817 0.00048439 -0.00058500 -0.00000028 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.25255674 0.00001580 0.00000598 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.26650131 0.00030418 -0.00034500 -0.00000010 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.27966851 0.00002356 0.00000504 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.28328482 -0.00043742 0.00051895 -0.00000023 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.009 0.29528418 0.00028110 -0.00035971 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.21388635 -0.00065360 0.00069994 -0.00000046 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.010 0.28361515 -0.00003394 0.00002742 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.010 0.23954415 0.00007110 -0.00007187 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.010 0.25148178 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Mu2.0002 Se1.025 In2.008 In1.012 0.22805555 0.00015517 -0.00016216 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.17026439 -0.00018973 0.00018246 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.012 0.23999318 0.00012980 -0.00015177 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.19033268 0.00028330 -0.00032099 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.012 0.26006148 0.00026401 -0.00031945 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.012 0.20075827 -0.00007211 0.00007831 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.012 0.27048707 0.00005787 -0.00005885 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.012 0.22759364 -0.00007104 0.00008227 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.012 0.29732243 -0.00022139 0.00027817 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.012 0.24218550 0.00014183 -0.00015275 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.25412577 -0.00026668 0.00032007 -0.00000009 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.012 0.27607706 0.00004762 -0.00005979 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.012 0.28974470 0.00041667 -0.00056930 -0.00000024 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.013 0.12310351 -0.00008835 0.00006674 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.013 0.19283230 0.00030313 -0.00031116 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.013 0.14876130 0.00005184 -0.00005615 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.013 0.21849010 -0.00004043 0.00004319 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.013 0.16069894 -0.00082872 0.00078504 -0.00000065 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.013 0.23042773 -0.00030327 0.00035104 -0.00000011 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.013 0.18076723 0.00013448 -0.00012997 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.013 0.25049603 -0.00015887 0.00019314 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.013 0.19119282 -0.00031412 0.00034507 -0.00000011 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.013 0.26092162 -0.00005475 0.00006109 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.013 0.21802819 -0.00000563 0.00000064 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.013 0.28775698 0.00023614 -0.00029080 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.23262005 0.00015629 -0.00020229 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.24456032 0.00001838 -0.00001481 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.26651161 0.00011586 -0.00013835 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.28017925 0.00011993 -0.00015648 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.013 0.29133109 0.00079157 -0.00105068 -0.00000083 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.013 0.29558937 0.00082067 -0.00106934 -0.00000088 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.09153687 0.00004681 -0.00002800 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.16126567 -0.00007595 0.00006574 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.11719467 0.00004046 -0.00003493 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.18692346 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Mu2.0002 Se1.031 In2.008 In1.014 0.28272248 0.00010548 -0.00014778 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.014 0.23494498 -0.00012966 0.00021496 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.24861261 -0.00007828 0.00007002 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.25976445 0.00039922 -0.00050000 -0.00000020 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.26402273 -0.00008110 0.00005650 0.00000000 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.27235130 0.00021194 -0.00023026 -0.00000005 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.014 0.28629588 0.00011135 -0.00014729 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.014 0.29946307 -0.00015065 0.00021546 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 0.07781404 -0.00016707 0.00008231 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.14754284 -0.00009688 0.00008321 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10347184 0.00016533 -0.00010239 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.17320064 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Mu2.0002 Se1.031 In2.008 In1.015 0.26899965 -0.00014932 0.00018062 -0.00000003 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.22122215 -0.00004777 0.00003354 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.015 0.29095095 -0.00000619 -0.00000187 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.23488978 0.00022413 -0.00026630 -0.00000006 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.015 0.24604163 -0.00014898 0.00017896 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.25029990 0.00019627 -0.00025277 -0.00000005 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.25862847 0.00004720 -0.00008922 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.27257305 -0.00006443 0.00005139 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.28574024 -0.00013772 0.00014940 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.015 0.28935655 -0.00009596 0.00006821 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.04705487 -0.00016536 0.00004610 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 0.11678366 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0.00006364 -0.00004903 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29063447 0.00001199 -0.00001898 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18811930 0.00013730 -0.00014921 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.011 0.25784809 -0.00009765 0.00012156 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21377709 -0.00011084 0.00011577 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.28350589 -0.00003325 0.00002587 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22571473 0.00038596 -0.00043992 -0.00000017 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.011 0.29544352 0.00044562 -0.00052125 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24578302 -0.00019768 0.00025754 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25620861 -0.00022719 0.00022649 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28304398 0.00003992 -0.00005252 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29763584 0.00015565 -0.00016821 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.11449239 -0.00000862 0.00000611 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.012 0.18422119 0.00000824 -0.00000947 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14015019 0.00004398 -0.00003943 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.012 0.20987898 0.00016345 -0.00017097 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15208783 -0.00076641 0.00069093 -0.00000053 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.012 0.22181662 -0.00077966 0.00084510 -0.00000066 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17215612 0.00005102 -0.00004735 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.24188492 0.00007738 -0.00008811 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18258171 -0.00017051 0.00016367 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.25231050 0.00052218 -0.00060584 -0.00000032 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.20941708 0.00001575 -0.00001937 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.012 0.27914587 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Mu2.0002 Se1.025 In2.009 In1.013 0.20031353 -0.00005270 0.00004623 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14252238 -0.00002937 0.00004732 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.21225117 0.00054831 -0.00058719 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16259067 0.00046099 -0.00043680 -0.00000020 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.23231947 0.00001959 -0.00002945 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17301626 -0.00059065 0.00058401 -0.00000034 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24274505 -0.00037092 0.00043947 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.19985163 -0.00012130 0.00012465 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.26958042 -0.00007029 0.00008845 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21444348 0.00009686 -0.00012088 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28417228 0.00000406 -0.00001936 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22638375 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Mu2.0001 Se1.026 In2.009 In1.014 0.11095574 0.00078460 -0.00053962 -0.00000042 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.18068454 -0.00020853 0.00018238 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13102404 -0.00040106 0.00031091 -0.00000012 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.20075283 0.00031072 -0.00033444 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14144963 -0.00057747 0.00049363 -0.00000029 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.21117842 0.00031648 -0.00031815 -0.00000010 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16828499 0.00026936 -0.00025406 -0.00000007 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.23801379 -0.00027746 0.00033121 -0.00000009 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18287685 -0.00086275 0.00085927 -0.00000074 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25260564 0.00083778 -0.00101829 -0.00000085 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19481712 -0.00148876 0.00155836 -0.00000232 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26454592 0.00044113 -0.00049512 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21676842 -0.00026491 0.00028853 -0.00000008 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.28649721 0.00000476 -0.00000424 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23043605 -0.00018086 0.00019234 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24158789 -0.00120470 0.00141340 -0.00000170 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24584617 -0.00136116 0.00160617 -0.00000219 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25417474 0.00025887 -0.00038121 -0.00000010 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.26811931 -0.00113927 0.00138284 -0.00000158 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28128651 0.00076022 -0.00096781 -0.00000074 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28490282 -0.00007679 0.00009567 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05963748 -0.00006551 0.00002527 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.12936628 0.00013798 -0.00011069 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08529528 0.00022569 -0.00012358 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.15502407 -0.00012614 0.00012137 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09723292 -0.00080234 0.00049735 -0.00000040 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.16696171 -0.00008492 0.00008165 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11730121 0.00015750 -0.00011078 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.18703001 -0.00012230 0.00012755 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12772680 0.00006908 -0.00005274 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.19745559 -0.00003192 0.00003067 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15456216 -0.00007035 0.00005991 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.22429096 0.00011379 -0.00013361 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.16915402 0.00042895 -0.00041051 -0.00000018 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.23888282 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Mu2.0001 Se1.038 In2.009 In1.015 0.26756368 -0.00032468 0.00041941 -0.00000014 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27117999 -0.00009061 0.00011805 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29022003 0.00053693 -0.00068982 -0.00000037 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02887830 0.00002589 -0.00000465 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.09860710 0.00010764 -0.00006956 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05453610 0.00015281 -0.00005461 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.12426489 0.00004378 -0.00002470 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06647374 -0.00065102 0.00028787 -0.00000019 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.13620253 -0.00068535 0.00053884 -0.00000037 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08654203 0.00006964 -0.00003855 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.15627083 -0.00002784 0.00002995 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09696762 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Mu2.0001 Se1.034 In2.009 In1.016 0.19710588 0.00121956 -0.00129576 -0.00000158 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26683468 0.00098001 -0.00115324 -0.00000113 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20136416 0.00043840 -0.00050112 -0.00000022 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27109296 0.00055143 -0.00067050 -0.00000037 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20969273 0.00033978 -0.00032914 -0.00000011 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.27942153 0.00012645 -0.00010530 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22363731 0.00026242 -0.00029064 -0.00000008 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.29336610 0.00033891 -0.00038471 -0.00000013 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23680450 -0.00025109 0.00030861 -0.00000008 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24042081 -0.00006948 0.00009391 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.25946085 0.00052881 -0.00064275 -0.00000034 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27827006 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Mu2.0002 Se1.029 In2.009 In1.017 0.18113898 -0.00014632 0.00014690 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12600205 -0.00026376 0.00019921 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.19573084 0.00053137 -0.00055548 -0.00000030 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.13794232 -0.00056314 0.00046210 -0.00000026 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.20767111 0.00072303 -0.00074510 -0.00000054 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.15989361 -0.00004812 0.00005613 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.22962241 0.00007867 -0.00008581 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17356125 -0.00012663 0.00012675 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24329004 0.00009263 -0.00010681 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18471309 0.00004355 -0.00005657 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25444188 0.00060663 -0.00069189 -0.00000042 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.18897137 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Mu2.0001 Se1.042 In2.009 In1.017 0.29121043 0.00008962 -0.00010976 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25074362 0.00026280 -0.00034501 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28071957 0.00017747 -0.00023696 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24117817 -0.00017427 0.00019153 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27115412 -0.00008445 0.00009576 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23161272 0.00022952 -0.00028518 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26158867 0.00039033 -0.00050494 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29082894 0.00013409 -0.00017171 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28323844 -0.00026634 0.00035021 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20961154 -0.00022157 0.00024848 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.27934034 0.00060704 -0.00071360 -0.00000043 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23958749 -0.00021546 0.00025387 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28983450 -0.00030528 0.00040359 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20004609 -0.00017811 0.00019981 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.26977489 -0.00023560 0.00028945 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23002204 0.00024509 -0.00029386 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.013 0.29975083 -0.00001434 0.00000810 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28026905 0.00020450 -0.00024786 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16847946 -0.00040754 0.00039109 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.23820825 0.00043353 -0.00048855 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19845541 0.00014635 -0.00016728 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.26818420 0.00003473 -0.00002324 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24870242 0.00056245 -0.00067867 -0.00000038 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27490253 -0.00027001 0.00035528 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27710611 -0.00005305 0.00007078 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26951561 0.00026387 -0.00033783 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29949156 -0.00001942 0.00000125 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19588871 0.00023136 -0.00024725 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26561751 0.00007534 -0.00008639 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22586466 0.00023046 -0.00027518 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29559346 0.00029875 -0.00036914 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27611168 0.00026564 -0.00034654 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18632326 -0.00011736 0.00012163 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25605206 -0.00010057 0.00012292 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21629921 -0.00025217 0.00028985 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28602801 -0.00024257 0.00030052 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26654623 -0.00013049 0.00015481 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29274634 -0.00021562 0.00029274 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15475663 0.00020848 -0.00018887 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.22448542 -0.00007365 0.00008802 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18473258 -0.00022315 0.00023779 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.25446137 0.00006629 -0.00008338 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23497959 -0.00050918 0.00059794 -0.00000030 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26117970 0.00015449 -0.00019568 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28881342 -0.00032389 0.00040359 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29641464 -0.00055524 0.00071597 -0.00000040 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14103380 0.00001909 -0.00001920 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.21076260 0.00006804 -0.00007648 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17100975 0.00022455 -0.00022177 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.24073855 0.00004448 -0.00004375 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22125676 0.00034884 -0.00040407 -0.00000014 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.29098556 0.00006063 -0.00007779 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24745688 0.00003295 -0.00004328 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27509060 0.00005382 -0.00006782 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28269181 0.00021193 -0.00026812 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28759812 0.00011474 -0.00015093 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24634693 -0.00003607 0.00005095 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27632288 0.00010582 -0.00011814 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23875644 0.00019700 -0.00024143 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26873239 0.00001145 -0.00003610 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16512953 0.00023679 -0.00022772 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23485833 0.00060987 -0.00067849 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19510548 0.00029773 -0.00032455 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26483428 0.00081398 -0.00094351 -0.00000077 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24535250 0.00022603 -0.00028420 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27155261 -0.00011522 0.00015581 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29918633 -0.00034933 0.00044807 -0.00000016 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15556408 -0.00019826 0.00018400 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22529288 -0.00034512 0.00039914 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18554003 -0.00032336 0.00033110 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25526883 -0.00070863 0.00083954 -0.00000059 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23578705 -0.00009037 0.00010009 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26198716 -0.00019957 0.00026732 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28962088 0.00028708 -0.00037290 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29722210 -0.00013761 0.00017942 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12399745 0.00011578 -0.00008404 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.19372625 0.00043483 -0.00043374 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15397340 -0.00035206 0.00032059 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.22370219 0.00006946 -0.00006500 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20422041 -0.00039243 0.00042761 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.27394921 -0.00041374 0.00049149 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23042052 0.00019668 -0.00022261 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25805424 -0.00009921 0.00011150 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26565546 -0.00041838 0.00052048 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27056177 0.00008403 -0.00009142 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29378250 -0.00076413 0.00097263 -0.00000074 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11027462 0.00008919 -0.00006589 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18000342 0.00008967 -0.00009045 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14025057 0.00037854 -0.00031936 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20997937 0.00030410 -0.00031884 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19049759 0.00038418 -0.00041074 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.26022638 0.00039755 -0.00047464 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21669770 -0.00001932 0.00001629 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.28642649 0.00005445 -0.00008303 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24433142 -0.00008017 0.00009542 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25193264 0.00021692 -0.00026254 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25683894 -0.00000539 -0.00000218 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28005968 0.00054653 -0.00068180 -0.00000037 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07951544 0.00009709 -0.00005386 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.14924424 0.00028047 -0.00024461 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10949139 0.00031824 -0.00021864 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.17922019 0.00064940 -0.00061071 -0.00000040 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15973841 0.00024163 -0.00023447 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.22946720 0.00035839 -0.00041813 -0.00000015 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.18593852 -0.00006328 0.00006376 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.25566731 -0.00006703 0.00004182 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21357224 -0.00014991 0.00016952 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.28330103 -0.00041247 0.00049082 -0.00000020 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22117346 0.00011419 -0.00013040 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.29090225 0.00016126 -0.00019339 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22607976 -0.00006669 0.00007082 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.29580855 -0.00011141 0.00013681 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24930050 0.00040680 -0.00047669 -0.00000019 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27012560 -0.00018036 0.00022389 -0.00000004 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27610803 0.00016390 -0.00019926 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23395413 0.00008019 -0.00009305 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26393008 0.00007630 -0.00008859 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22636364 -0.00004956 0.00005449 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29609243 0.00041562 -0.00056321 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25633959 0.00006621 -0.00008425 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15273674 -0.00000031 -0.00000544 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22246553 0.00059432 -0.00065360 -0.00000039 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18271269 0.00007586 -0.00008715 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25244148 0.00061851 -0.00070030 -0.00000043 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23295970 -0.00003796 0.00004204 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25915981 -0.00002593 0.00004214 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28679353 -0.00002599 0.00004434 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29439475 -0.00007050 0.00009487 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29930105 0.00013414 -0.00017807 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14317129 -0.00024524 0.00021704 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21290008 -0.00025038 0.00029401 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17314724 -0.00008672 0.00008415 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24287603 -0.00048757 0.00056811 -0.00000028 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22339425 0.00007786 -0.00008619 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29312304 0.00031562 -0.00035303 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24959436 -0.00008357 0.00011190 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27722808 0.00045060 -0.00057702 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28482930 0.00008733 -0.00011196 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28973560 -0.00005558 0.00005724 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11160465 -0.00023935 0.00016997 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18133345 0.00052000 -0.00050704 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14158060 -0.00012907 0.00010496 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21130940 0.00015806 -0.00014993 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19182762 0.00025151 -0.00025740 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26155641 -0.00047781 0.00052937 -0.00000025 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21802773 -0.00009780 0.00012398 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28775652 0.00024493 -0.00031978 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24566145 0.00038618 -0.00045831 -0.00000018 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25326267 0.00027127 -0.00032460 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25816897 -0.00023746 0.00026921 -0.00000006 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28138971 0.00000694 -0.00001170 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09788183 0.00012640 -0.00008177 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16761062 0.00000589 -0.00000418 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12785777 0.00012990 -0.00010094 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19758657 0.00019707 -0.00020507 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17810479 -0.00013069 0.00012449 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24783358 0.00026504 -0.00030524 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20430490 0.00002505 -0.00003164 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27403369 0.00000227 -0.00000931 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23193862 -0.00023983 0.00028066 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23953984 -0.00017871 0.00021018 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24444614 0.00016656 -0.00018333 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26766688 0.00007792 -0.00009540 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28849198 0.00034833 -0.00043228 -0.00000015 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29447441 0.00026211 -0.00034592 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06712265 0.00010307 -0.00004700 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13685144 0.00038861 -0.00031463 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09709860 0.00010800 -0.00006961 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16682739 0.00067511 -0.00061042 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14734561 -0.00008385 0.00006554 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21707440 -0.00007784 0.00006417 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17354572 0.00001589 -0.00001031 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24327451 -0.00000753 -0.00002551 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20117944 -0.00018617 0.00020535 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27090824 -0.00064132 0.00076640 -0.00000049 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20878066 -0.00013482 0.00014748 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27850945 -0.00012626 0.00015613 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21368696 0.00017285 -0.00018397 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28341576 0.00035520 -0.00040433 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23690770 0.00005768 -0.00006667 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25773280 0.00029905 -0.00035890 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26371523 0.00018888 -0.00023443 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.05472985 -0.00004329 0.00001510 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.12445864 0.00033557 -0.00025395 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08470580 -0.00001668 0.00000679 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.15443459 0.00036216 -0.00030626 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13495281 0.00008950 -0.00007399 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.20468161 -0.00024398 0.00023132 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16115292 -0.00003138 0.00003580 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23088172 0.00006682 -0.00009641 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.18878664 0.00007755 -0.00007412 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.25851544 -0.00055001 0.00065731 -0.00000036 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19638786 0.00005230 -0.00005347 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.26611666 -0.00025510 0.00030650 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20129416 -0.00005490 0.00005581 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.27102296 0.00036215 -0.00039663 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22451490 -0.00000307 0.00000585 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.29424370 0.00024203 -0.00027469 -0.00000007 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24534000 -0.00011277 0.00013218 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25132243 -0.00010875 0.00013166 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28946838 -0.00006055 0.00007682 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29670709 -0.00008303 0.00010464 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25105237 -0.00030741 0.00040077 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28102832 -0.00006684 0.00013461 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19699052 0.00099038 -0.00108770 -0.00000108 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26671931 0.00264378 -0.00320413 -0.00000847 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22696647 0.00071706 -0.00083949 -0.00000060 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29669526 0.00196622 -0.00240650 -0.00000473 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27721348 0.00075557 -0.00113788 -0.00000086 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23429884 -0.00109753 0.00130821 -0.00000144 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26427479 -0.00005678 0.00013502 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18023699 -0.00001640 0.00002220 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24996579 -0.00088465 0.00099838 -0.00000088 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21021294 0.00021302 -0.00023790 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27994173 -0.00010082 0.00005847 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26045995 0.00070940 -0.00098843 -0.00000070 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28666006 -0.00047835 0.00066722 -0.00000032 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16348346 -0.00096423 0.00088241 -0.00000085 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.23321226 -0.00024353 0.00031657 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19345941 0.00065154 -0.00073833 -0.00000048 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26318820 0.00011114 -0.00008434 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24370642 0.00155125 -0.00183715 -0.00000285 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.26990653 -0.00089689 0.00127170 -0.00000114 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.29754026 0.00178330 -0.00219391 -0.00000391 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26993907 0.00012804 -0.00008363 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29991502 -0.00010529 0.00022095 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19721860 -0.00066330 0.00071960 -0.00000048 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26694740 0.00037634 -0.00055748 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22719455 0.00000337 0.00003996 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29692335 -0.00037134 0.00034912 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27744156 0.00028648 -0.00046175 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14315675 0.00019728 -0.00018381 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21288554 0.00017752 -0.00025520 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17313270 0.00040022 -0.00041512 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24286149 0.00069721 -0.00085153 -0.00000059 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22337971 0.00050697 -0.00073250 -0.00000037 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29310851 0.00018840 -0.00041939 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24957982 -0.00013446 0.00016351 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27721354 -0.00025134 0.00035931 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28481476 -0.00004500 0.00003920 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28972106 -0.00030464 0.00032164 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12640322 -0.00072444 0.00053314 -0.00000039 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19613201 -0.00029767 0.00033835 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15637917 0.00053336 -0.00054031 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22610796 0.00013219 -0.00012243 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20662618 0.00114892 -0.00131897 -0.00000152 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27635498 0.00014157 -0.00011799 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23282629 -0.00065806 0.00085067 -0.00000056 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26046001 0.00138617 -0.00163403 -0.00000227 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.26806123 -0.00064055 0.00076527 -0.00000049 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27296753 -0.00044311 0.00044414 -0.00000020 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29618827 0.00095966 -0.00121442 -0.00000117 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.08932298 -0.00018754 0.00008801 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.15905177 -0.00003747 0.00002293 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.11929893 0.00024866 -0.00020611 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.18902772 0.00014164 -0.00014529 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.16954594 0.00056984 -0.00062294 -0.00000035 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.23927474 0.00012405 -0.00017523 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19574605 -0.00013510 0.00014537 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26547485 -0.00004399 0.00004866 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22337977 0.00045148 -0.00048629 -0.00000022 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29310857 0.00001692 -0.00001099 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23098099 -0.00023029 0.00025189 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.23588729 -0.00029599 0.00028351 -0.00000008 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.25910803 0.00006960 -0.00008482 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.27993313 0.00026998 -0.00032427 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28591556 -0.00046604 0.00060632 -0.00000028 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25176251 0.00036818 -0.00042534 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28173846 -0.00034376 0.00041019 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17904204 -0.00030632 0.00030048 -0.00000009 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24877083 -0.00029886 0.00031834 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20901799 0.00011180 -0.00010109 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27874678 0.00002501 -0.00000389 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25926500 0.00020297 -0.00024361 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28546511 -0.00010510 0.00013216 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12498019 -0.00053612 0.00041888 -0.00000022 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19470898 0.00089951 -0.00091045 -0.00000082 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15495614 -0.00058532 0.00053635 -0.00000031 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22468493 -0.00059545 0.00066842 -0.00000040 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20520315 -0.00015390 0.00019799 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27493194 -0.00094990 0.00114886 -0.00000109 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23140326 -0.00019290 0.00023163 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25903698 0.00080549 -0.00099185 -0.00000080 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26663820 -0.00068107 0.00086022 -0.00000059 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27154450 -0.00004222 0.00004042 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29476524 -0.00082800 0.00104651 -0.00000087 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10822666 -0.00092746 0.00061852 -0.00000057 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17795545 -0.00013692 0.00014243 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13820261 0.00087895 -0.00072289 -0.00000064 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20793140 -0.00008440 0.00006990 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18844962 0.00177843 -0.00181566 -0.00000323 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25817842 -0.00004985 0.00006095 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21464973 -0.00055346 0.00059973 -0.00000033 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28437853 -0.00003198 0.00005785 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24228345 0.00178792 -0.00209586 -0.00000375 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24988467 -0.00185339 0.00220111 -0.00000408 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25479097 -0.00041413 0.00041888 -0.00000017 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27801171 0.00143015 -0.00178432 -0.00000255 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29883681 0.00172987 -0.00219796 -0.00000380 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07114642 -0.00051565 0.00023558 -0.00000012 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14087521 0.00009537 -0.00007337 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10112237 0.00025520 -0.00015850 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17085116 -0.00015958 0.00014280 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15136938 0.00090264 -0.00078295 -0.00000071 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22109817 -0.00021552 0.00023708 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17756949 -0.00026770 0.00025411 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24729828 0.00008274 -0.00009053 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20520321 0.00108952 -0.00117171 -0.00000128 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27493201 -0.00002905 0.00002819 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21280443 -0.00105624 0.00116880 -0.00000123 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28253322 -0.00027142 0.00033461 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21771073 -0.00053100 0.00054062 -0.00000029 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28743953 0.00012567 -0.00014944 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24093147 0.00044449 -0.00051764 -0.00000023 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26175657 0.00108749 -0.00133022 -0.00000145 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26773900 -0.00081435 0.00100753 -0.00000082 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05296985 -0.00152899 0.00052899 -0.00000081 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.12269865 0.00014237 -0.00010663 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08294580 0.00106333 -0.00056562 -0.00000060 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.15267460 0.00017749 -0.00014350 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13319282 0.00200983 -0.00159702 -0.00000321 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.20292161 0.00023753 -0.00027237 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.15939293 -0.00100912 0.00091943 -0.00000093 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.22912172 0.00002915 -0.00003998 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.18702665 0.00210052 -0.00212866 -0.00000447 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.25675544 -0.00023937 0.00027478 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19462787 -0.00004038 0.00003187 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.26435666 -0.00005950 0.00006808 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.19953417 -0.00088910 0.00086056 -0.00000077 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.26926296 -0.00012425 0.00015405 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22275491 0.00216877 -0.00245192 -0.00000532 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.29248370 -0.00000273 0.00001945 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24358001 0.00001988 -0.00003616 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.24956244 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Mu2.0002 Se1.027 In2.005 In1.016 0.28234301 0.00071467 -0.00074525 -0.00000053 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.016 0.22303980 0.00006663 -0.00006157 0.00000000 VJAIM 2 Mu2.0002 Se1.028 In2.005 In1.016 0.29276860 -0.00025355 0.00035256 -0.00000009 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.016 0.24987517 0.00010240 -0.00012409 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.016 0.26446703 -0.00011762 0.00010817 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.016 0.27640730 0.00007539 -0.00009517 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.016 0.29835859 -0.00006943 0.00008023 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.017 0.14255769 0.00013216 -0.00011271 -0.00000001 VJAIM 2 Mu2.0002 Se1.024 In2.005 In1.017 0.21228649 -0.00023753 0.00026872 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16821549 0.00000119 -0.00000967 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.005 In1.017 0.23794428 -0.00016227 0.00018703 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.017 0.18015312 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Mu2.0001 Se1.025 In2.006 In1.010 0.29337792 -0.00010293 0.00011995 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.011 0.26012963 0.00024690 -0.00030275 -0.00000007 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.011 0.28578742 -0.00012394 0.00015840 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29772506 -0.00001777 0.00005572 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18650273 -0.00012318 0.00012400 -0.00000002 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.012 0.25623152 -0.00054621 0.00060575 -0.00000033 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.012 0.21216052 -0.00053024 0.00062183 -0.00000033 VJAIM 2 Mu2.0002 Se1.025 In2.006 In1.012 0.28188932 -0.00109179 0.00134425 -0.00000147 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.012 0.22409816 0.00012651 -0.00014920 -0.00000002 VJAIM 2 Mu2.0002 Se1.026 In2.006 In1.012 0.29382695 -0.00013649 0.00016766 -0.00000002 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24416645 -0.00008411 0.00008158 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25459204 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Mu2.0002 Se1.033 In2.009 In1.015 0.28644202 -0.00000772 0.00000811 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22786506 -0.00025590 0.00029365 -0.00000008 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.015 0.29759386 0.00008939 -0.00010191 -0.00000001 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23212334 -0.00006560 0.00007833 -0.00000001 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24045191 -0.00067896 0.00078597 -0.00000053 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25439649 0.00019046 -0.00022338 -0.00000004 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26756368 -0.00030313 0.00036836 -0.00000011 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27117999 0.00000681 -0.00001041 0.00000000 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29022003 0.00079710 -0.00099729 -0.00000079 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02887830 -0.00003763 0.00000668 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.016 0.09860710 0.00001509 -0.00000812 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05453610 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Mu2.0001 Se1.031 In2.009 In1.016 0.15033511 0.00035623 -0.00032167 -0.00000011 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.016 0.22006391 0.00138901 -0.00149421 -0.00000208 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17228641 -0.00047778 0.00046151 -0.00000022 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.016 0.24201520 0.00003419 -0.00000817 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18595404 0.00004361 -0.00003391 0.00000000 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.016 0.25568284 -0.00000643 0.00000397 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19710588 -0.00048570 0.00052208 -0.00000025 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26683468 0.00132278 -0.00153575 -0.00000203 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20136416 0.00032011 -0.00030957 -0.00000010 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27109296 0.00101017 -0.00118294 -0.00000119 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20969273 -0.00053114 0.00058844 -0.00000031 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.016 0.27942153 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Mu2.0002 Se1.026 In2.009 In1.017 0.12380973 -0.00085779 0.00061128 -0.00000052 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07414923 0.00023667 -0.00011196 -0.00000003 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.017 0.14387803 0.00012002 -0.00009839 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08457482 0.00069927 -0.00037188 -0.00000026 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.017 0.15430362 0.00063422 -0.00054387 -0.00000034 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11141019 -0.00014495 0.00009577 -0.00000001 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18113898 -0.00007534 0.00007192 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12600205 0.00028734 -0.00021841 -0.00000006 VJAIM 2 Mu2.0002 Se1.030 In2.009 In1.017 0.19573084 0.00041981 -0.00042109 -0.00000018 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.13794232 0.00052747 -0.00044657 -0.00000024 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.017 0.20767111 0.00117789 -0.00123484 -0.00000145 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.15989361 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Mu2.0001 Se1.038 In2.009 In1.017 0.22441170 -0.00033653 0.00038364 -0.00000013 VJAIM 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29414050 -0.00060673 0.00073503 -0.00000045 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22802801 -0.00002658 0.00003943 0.00000000 VJAIM 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29775681 -0.00007022 0.00008849 -0.00000001 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.24706805 0.00024034 -0.00029142 -0.00000007 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26587726 0.00047363 -0.00055991 -0.00000027 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29121043 -0.00017806 0.00021510 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24117817 0.00010623 -0.00010522 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27115412 -0.00002258 0.00005220 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29082894 0.00004499 -0.00004258 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28323844 0.00052197 -0.00066990 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20961154 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Mu2.0001 Se2.014 In1.015 In1.012 0.19588871 -0.00033658 0.00035084 -0.00000012 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26561751 0.00001799 -0.00002141 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22586466 -0.00005306 0.00004908 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29559346 0.00040299 -0.00048855 -0.00000020 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27611168 0.00001683 -0.00002392 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18632326 0.00015612 -0.00016081 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25605206 -0.00005256 0.00005741 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21629921 0.00007833 -0.00009493 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28602801 -0.00027388 0.00033809 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26654623 -0.00015582 0.00018868 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29274634 0.00012203 -0.00014440 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15475663 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Mu2.0001 Se2.014 In1.016 In1.012 0.16512953 -0.00024462 0.00022397 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23485833 -0.00042521 0.00046578 -0.00000020 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19510548 0.00004795 -0.00006292 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26483428 0.00030070 -0.00034818 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24535250 -0.00000156 -0.00000724 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27155261 -0.00004375 0.00006124 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29918633 0.00034858 -0.00043690 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15556408 0.00008840 -0.00008484 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22529288 0.00011721 -0.00013041 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18554003 -0.00004169 0.00002929 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25526883 -0.00007551 0.00007596 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23578705 -0.00006750 0.00008749 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26198716 0.00016287 -0.00018683 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28962088 0.00002144 -0.00001406 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29722210 -0.00001579 0.00001303 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12399745 -0.00039671 0.00029140 -0.00000012 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.19372625 -0.00051555 0.00051265 -0.00000026 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15397340 -0.00042634 0.00037127 -0.00000016 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.22370219 0.00045761 -0.00049431 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20422041 0.00009208 -0.00008817 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.014 0.27394921 0.00094011 -0.00110960 -0.00000104 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23042052 -0.00008520 0.00009986 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25805424 0.00058265 -0.00069005 -0.00000040 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26565546 0.00029419 -0.00036152 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27056177 0.00000032 -0.00000249 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29378250 -0.00034835 0.00043422 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11027462 0.00007946 -0.00005261 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18000342 -0.00003007 0.00002721 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14025057 0.00017564 -0.00014350 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20997937 -0.00031869 0.00033320 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19049759 -0.00007461 0.00007132 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.26022638 -0.00053690 0.00062085 -0.00000033 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21669770 -0.00009038 0.00009609 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.28642649 -0.00004017 0.00003252 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24433142 -0.00020401 0.00023682 -0.00000005 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25193264 -0.00007362 0.00008711 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25683894 -0.00022761 0.00027149 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28005968 0.00015926 -0.00019830 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23395413 0.00003624 -0.00004256 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26393008 0.00007501 -0.00007739 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22636364 0.00009285 -0.00010446 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29609243 -0.00056442 0.00067130 -0.00000038 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25633959 0.00005602 -0.00008148 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15273674 0.00017033 -0.00014622 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22246553 -0.00025666 0.00027262 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18271269 0.00021342 -0.00021986 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25244148 0.00011695 -0.00014481 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23295970 -0.00003257 0.00003731 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25915981 -0.00002750 0.00004021 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28679353 -0.00028327 0.00034945 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29439475 -0.00011595 0.00014726 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29930105 0.00015793 -0.00021543 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14317129 -0.00022290 0.00019135 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21290008 0.00005002 -0.00004029 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17314724 -0.00020412 0.00018956 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24287603 0.00000118 -0.00000607 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22339425 0.00014330 -0.00015626 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29312304 0.00025259 -0.00032926 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24959436 -0.00014738 0.00018226 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27722808 0.00038626 -0.00049656 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28482930 0.00027770 -0.00036072 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28973560 -0.00022595 0.00028250 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11160465 -0.00017277 0.00011944 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18133345 -0.00036177 0.00035070 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14158060 -0.00033347 0.00028035 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21130940 0.00035005 -0.00037244 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19182762 0.00014324 -0.00015088 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26155641 0.00045533 -0.00053494 -0.00000024 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21802773 -0.00000243 0.00000478 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28775652 -0.00033130 0.00041312 -0.00000014 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24566145 0.00038596 -0.00046875 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25326267 0.00016207 -0.00020154 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25816897 -0.00029122 0.00035500 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28138971 -0.00030293 0.00037693 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09788183 0.00018305 -0.00011061 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16761062 -0.00001847 0.00001512 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12785777 0.00029089 -0.00022367 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19758657 -0.00027391 0.00027729 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17810479 -0.00012282 0.00012335 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24783358 -0.00051452 0.00058245 -0.00000030 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20430490 0.00003454 -0.00003661 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27403369 0.00000556 -0.00001985 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23193862 -0.00035853 0.00041612 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23953984 -0.00016081 0.00019165 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24444614 0.00030454 -0.00035834 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26766688 0.00027789 -0.00033354 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28849198 0.00045663 -0.00058120 -0.00000027 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29447441 0.00037581 -0.00047300 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06712265 0.00019013 -0.00008040 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13685144 0.00019186 -0.00014932 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09709860 0.00029174 -0.00017509 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16682739 -0.00011055 0.00009114 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14734561 -0.00010693 0.00008977 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21707440 -0.00067195 0.00071840 -0.00000048 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17354572 0.00001864 -0.00001891 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24327451 0.00022419 -0.00025481 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20117944 -0.00035928 0.00037790 -0.00000014 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27090824 -0.00041578 0.00049649 -0.00000021 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20878066 -0.00015713 0.00017216 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27850945 -0.00053487 0.00063181 -0.00000034 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21368696 0.00023063 -0.00025395 -0.00000006 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28341576 0.00059414 -0.00071545 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23690770 0.00026382 -0.00029809 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25773280 0.00038526 -0.00046646 -0.00000018 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26371523 0.00039588 -0.00047065 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25105237 0.00079075 -0.00093499 -0.00000074 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28102832 0.00043281 -0.00056342 -0.00000024 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23429884 0.00067847 -0.00079268 -0.00000054 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26427479 0.00036498 -0.00046912 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18023699 -0.00099619 0.00096309 -0.00000096 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24996579 -0.00098959 0.00110021 -0.00000109 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21021294 -0.00024272 0.00022571 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27994173 -0.00027521 0.00033072 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26045995 -0.00036292 0.00048863 -0.00000018 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28666006 -0.00052066 0.00069569 -0.00000036 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26993907 0.00000813 -0.00005152 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29991502 -0.00009160 0.00007524 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19721860 0.00055422 -0.00059454 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26694740 0.00073142 -0.00085462 -0.00000063 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22719455 0.00040468 -0.00048339 -0.00000020 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29692335 -0.00057720 0.00075255 -0.00000043 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27744156 0.00006413 -0.00000129 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14315675 -0.00064465 0.00054069 -0.00000035 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21288554 -0.00075967 0.00078727 -0.00000060 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17313270 0.00014998 -0.00016765 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24286149 0.00030373 -0.00034233 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22337971 -0.00020632 0.00026882 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29310851 -0.00008687 0.00010079 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24957982 -0.00013445 0.00017507 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27721354 0.00078207 -0.00099245 -0.00000078 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28481476 0.00022251 -0.00028376 -0.00000006 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28972106 0.00024494 -0.00029306 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12640322 0.00009688 -0.00006501 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19613201 0.00008864 -0.00008254 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15637917 0.00013789 -0.00010086 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22610796 0.00018884 -0.00022813 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20662618 0.00018880 -0.00020737 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27635498 0.00008808 -0.00011173 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23282629 0.00025578 -0.00028539 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26046001 -0.00005740 0.00008377 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.26806123 -0.00015616 0.00019939 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27296753 -0.00059864 0.00073109 -0.00000044 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29618827 0.00001502 -0.00002713 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25176251 -0.00079867 0.00097892 -0.00000078 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28173846 0.00066032 -0.00083121 -0.00000055 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17904204 0.00030809 -0.00033729 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24877083 -0.00041641 0.00042812 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20901799 -0.00000555 0.00002012 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27874678 0.00015958 -0.00015912 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25926500 0.00032435 -0.00036653 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28546511 -0.00009279 0.00009484 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12498019 0.00109746 -0.00082533 -0.00000091 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19470898 0.00144357 -0.00145884 -0.00000211 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15495614 0.00069951 -0.00061622 -0.00000043 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22468493 -0.00081502 0.00089512 -0.00000073 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20520315 -0.00027657 0.00029945 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27493194 -0.00155800 0.00189576 -0.00000295 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23140326 0.00058443 -0.00067393 -0.00000039 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25903698 -0.00142200 0.00173404 -0.00000247 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26663820 -0.00085860 0.00107996 -0.00000093 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27154450 0.00026614 -0.00032830 -0.00000009 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29476524 0.00048511 -0.00059012 -0.00000029 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10822666 -0.00059801 0.00038298 -0.00000023 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17795545 -0.00001306 0.00002473 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13820261 -0.00000685 0.00002130 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20793140 0.00002441 -0.00003330 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18844962 -0.00008915 0.00010071 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25817842 0.00014056 -0.00018282 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21464973 -0.00042104 0.00044663 -0.00000019 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28437853 -0.00003558 0.00005360 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24228345 0.00037042 -0.00041638 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24988467 0.00033053 -0.00039829 -0.00000013 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25479097 -0.00046980 0.00055663 -0.00000026 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27801171 0.00008637 -0.00007348 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29883681 -0.00072006 0.00090916 -0.00000065 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07114642 -0.00015940 0.00006330 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14087521 0.00024628 -0.00019640 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10112237 0.00024736 -0.00014954 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17085116 -0.00013346 0.00012243 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15136938 -0.00020567 0.00019542 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22109817 -0.00025563 0.00027960 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17756949 -0.00017619 0.00015608 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24729828 0.00014971 -0.00017726 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20520321 -0.00022033 0.00026526 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27493201 -0.00028047 0.00033351 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21280443 0.00009676 -0.00009620 -0.00000001 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28253322 -0.00037399 0.00045081 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21771073 0.00039415 -0.00045416 -0.00000018 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28743953 0.00020578 -0.00025047 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24093147 0.00035100 -0.00038753 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26175657 -0.00073467 0.00088311 -0.00000065 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26773900 -0.00016734 0.00017008 -0.00000003 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9904 1.9900 1.9891 1.9890 1.9876 1.9873 1 FE1 1s 0.0233 0.4147 0.0046 0.0205 0.0065 0.0910 -0.0130 0.0329 -0.0065 0.0550 2 FE1 1s 0.0409 0.7280 0.0075 0.0347 0.0117 0.1699 -0.0228 0.0592 -0.0116 0.1019 3 FE1 1s 0.0253 0.4878 0.0077 0.0427 0.0114 0.1393 -0.0257 0.0595 -0.0134 0.0983 4 FE1 1s 0.0123 0.0269 -0.0162 0.0382 -0.0267 -0.0265 0.0381 -0.0351 0.0108 0.0821 5 FE1 1s 0.0003 0.0062 0.1281 -0.0974 0.0853 -0.1268 -0.0923 0.0580 -0.0434 -0.2030 6 FE1 1s 0.0069 -0.0085 0.0021 0.0139 0.0260 0.0309 0.0019 -0.0224 -0.0335 0.0600 7 FE1 2px -0.0001 0.0000 -0.0006 0.0014 0.0649 -0.0053 -0.0245 -0.0180 0.0465 -0.0264 8 FE1 2px -0.0004 0.0002 -0.0042 0.0095 0.4263 -0.0348 -0.1616 -0.1190 0.3089 -0.1754 9 FE1 2px -0.0009 -0.0003 -0.0060 0.0071 0.2214 -0.0177 -0.0794 -0.0583 0.1833 -0.0936 10 FE1 2px 0.0107 -0.0005 0.0507 -0.0005 0.0252 -0.0022 0.0007 -0.0034 0.0101 0.0093 11 FE1 2px -0.0110 0.0049 -0.0504 -0.0148 0.1242 -0.0111 -0.0678 -0.0432 -0.1488 0.0008 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0972 -0.0019 -0.0098 -0.0013 0.0058 -0.0035 0.0409 13 FE1 2pz -0.0042 0.0058 0.0007 -0.6417 -0.0130 -0.0651 -0.0088 0.0388 -0.0233 0.2736 14 FE1 2pz -0.0024 -0.0027 0.0010 -0.3409 -0.0060 -0.0119 -0.0059 0.0274 -0.0168 0.1814 15 FE1 2pz -0.0122 0.0321 0.0057 -0.1015 0.0029 -0.1214 -0.0273 0.0079 0.0231 -0.2445 16 FE1 2pz -0.0058 0.0326 -0.0243 -0.0511 -0.0583 -0.0885 0.0297 -0.0139 0.0716 -0.1543 17 FE1 3d0 0.0118 -0.0058 0.0171 -0.0019 0.0033 -0.0480 -0.0228 0.0279 0.0062 -0.0082 18 FE1 3d0 0.0063 0.0014 0.0074 0.0007 0.0039 -0.0154 -0.0087 0.0089 -0.0018 0.0060 19 FE1 3d0 0.0147 -0.0126 -0.0306 0.0343 -0.0549 0.0675 0.0740 -0.0483 0.0412 0.1190 20 FE1 3d1+ -0.0010 0.0005 -0.0015 -0.0015 0.0112 0.0031 -0.0160 -0.0137 -0.0337 -0.0018 21 FE1 3d1+ -0.0013 0.0004 -0.0043 -0.0023 0.0263 0.0002 -0.0208 -0.0153 -0.0432 0.0002 22 FE1 3d1+ -0.0178 -0.0008 -0.0881 -0.0027 0.1473 0.0054 -0.0783 -0.0353 -0.1806 0.0322 23 FE1 3d2+ 0.0019 -0.0002 0.0072 0.0006 -0.0126 -0.0010 0.0106 0.0067 0.0287 0.0005 24 FE1 3d2+ 0.0020 -0.0002 0.0100 0.0007 -0.0226 -0.0005 0.0139 0.0087 0.0353 -0.0025 25 FE1 3d2+ -0.0167 -0.0028 -0.0899 0.0106 -0.0148 0.0146 0.0050 0.0158 0.0074 0.0112 26 FE1 4f0 -0.0001 -0.0001 0.0000 -0.0023 0.0001 -0.0003 0.0000 -0.0002 -0.0009 0.0014 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 0.0015 0.0011 -0.0016 0.0011 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 -0.0001 -0.0002 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0003 0.0001 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4153 -0.0271 -0.0770 -0.0163 0.0027 0.0265 -0.0344 0.0610 0.0053 -0.0420 31 FE2 1s 0.7399 -0.0483 -0.1349 -0.0322 0.0051 0.0509 -0.0658 0.1156 0.0116 -0.0856 32 FE2 1s 0.4696 -0.0330 -0.0866 -0.0179 0.0036 0.0380 -0.0581 0.1002 0.0070 -0.0514 33 FE2 1s 0.0323 0.0091 0.0009 0.0121 0.0112 -0.1037 0.0172 -0.0518 -0.0203 -0.0019 34 FE2 1s -0.0103 -0.0081 -0.1267 0.0751 -0.0969 0.1218 0.0973 -0.0600 0.0623 0.1558 35 FE2 1s -0.0023 0.0116 -0.0058 -0.0222 -0.0190 -0.0358 0.0057 0.0020 0.0258 -0.0653 36 FE2 2px 0.0012 -0.0001 0.0099 0.0002 0.0192 -0.0047 0.0664 0.0387 -0.0530 -0.0329 37 FE2 2px 0.0073 -0.0008 0.0636 0.0016 0.1267 -0.0313 0.4400 0.2566 -0.3535 -0.2192 38 FE2 2px -0.0008 0.0000 0.0117 0.0010 0.0643 -0.0160 0.2300 0.1358 -0.1751 -0.1114 39 FE2 2px 0.0012 -0.0002 0.0163 -0.0017 0.0482 -0.0058 0.0104 0.0064 -0.0296 0.0127 40 FE2 2px 0.0470 -0.0043 0.2307 0.0008 -0.0123 -0.0042 0.0240 -0.0048 0.0503 0.0142 41 FE2 2pz -0.0003 0.0006 0.0031 0.0090 -0.0022 -0.0453 -0.0432 0.0664 -0.0049 0.0158 42 FE2 2pz -0.0015 0.0036 0.0207 0.0592 -0.0148 -0.2990 -0.2862 0.4400 -0.0326 0.1058 43 FE2 2pz 0.0024 0.0014 0.0088 0.0348 -0.0071 -0.1540 -0.1376 0.2111 -0.0198 0.0691 44 FE2 2pz -0.0288 0.0176 0.0073 -0.0192 0.0002 -0.1092 -0.0842 0.1072 0.0150 -0.1589 45 FE2 2pz -0.0205 0.0071 -0.0130 -0.0026 -0.0216 -0.0165 -0.0299 0.0616 0.0273 -0.0554 46 FE2 3d0 0.0024 0.0021 0.0014 0.0062 0.0003 -0.0020 0.0019 -0.0039 -0.0009 0.0077 47 FE2 3d0 0.0019 0.0029 -0.0018 0.0027 -0.0016 -0.0090 0.0037 -0.0067 0.0020 -0.0093 48 FE2 3d0 -0.0123 0.0196 0.0497 -0.0481 0.0214 -0.0795 -0.0444 0.0247 -0.0005 -0.1382 49 FE2 3d1+ -0.0257 0.0026 -0.1240 -0.0004 0.0064 -0.0004 0.0152 0.0175 -0.0078 -0.0078 50 FE2 3d1+ -0.0235 0.0025 -0.1145 -0.0008 0.0053 0.0001 0.0081 0.0117 -0.0080 -0.0068 51 FE2 3d1+ -0.0451 0.0033 -0.2186 -0.0018 0.0495 0.0030 -0.0407 0.0000 -0.0888 -0.0066 52 FE2 3d2+ -0.0172 0.0016 -0.0837 -0.0004 0.0011 0.0003 0.0085 0.0111 -0.0109 -0.0059 53 FE2 3d2+ -0.0158 0.0015 -0.0759 -0.0004 0.0035 0.0004 0.0020 0.0075 -0.0117 -0.0048 54 FE2 3d2+ -0.0077 0.0025 -0.0473 0.0009 -0.0714 -0.0009 0.0470 0.0152 0.0750 -0.0180 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0000 0.0006 -0.0003 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0003 -0.0003 -0.0002 0.0003 0.0006 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0004 0.0002 0.0009 -0.0004 0.0004 0.0004 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0005 -0.0001 0.0001 0.0000 0.0001 59 H1 1s 0.0045 -0.0001 0.0136 0.0052 0.0224 -0.0421 0.0467 -0.0022 0.0481 0.0545 60 H1 1s 0.0171 -0.0004 0.0773 -0.0140 0.0456 -0.0083 -0.0088 -0.0336 -0.0334 0.0079 61 H23 1s -0.0043 0.0014 -0.0167 0.0086 -0.0316 -0.0735 -0.0067 -0.0725 -0.0594 0.0081 62 H23 1s -0.0126 0.0039 -0.0770 -0.0217 -0.0491 -0.0141 0.0390 -0.0172 0.0400 -0.0432 63 O1 1s 0.0000 -0.0178 0.0776 -0.0620 -0.1393 0.2050 -0.2030 -0.0347 -0.1482 -0.1912 64 O1 1s 0.0093 0.0192 -0.0418 0.0699 0.2064 -0.2435 0.2263 0.0310 0.1405 0.2357 65 O1 2px 0.0085 -0.0091 0.0669 -0.0195 -0.0153 0.0103 0.0032 -0.0213 0.0299 0.0272 66 O1 2px -0.0005 -0.0082 0.0293 -0.0114 -0.0390 0.0196 -0.0031 -0.0057 0.0342 0.0161 67 O1 2px -0.0163 0.0011 -0.0786 0.0136 -0.0624 -0.0054 0.0248 0.0305 0.0636 0.0043 68 O1 2pz 0.0222 0.0076 0.1248 0.0107 0.0233 -0.0072 -0.0338 -0.0425 0.0445 0.0171 69 O1 2pz 0.0135 0.0064 0.0764 0.0072 0.0303 -0.0075 -0.0368 -0.0382 0.0195 0.0116 70 O1 2pz 0.0471 -0.0244 0.1126 0.0687 -0.1055 0.1023 0.1159 -0.0440 0.1234 0.1821 71 O1 3d0 -0.0001 0.0001 -0.0008 -0.0008 -0.0004 0.0020 -0.0016 -0.0001 -0.0028 -0.0028 72 O1 3d1+ 0.0011 -0.0006 0.0026 0.0001 -0.0017 0.0001 0.0025 0.0015 0.0010 0.0026 73 O1 3d2+ 0.0007 0.0005 0.0002 0.0026 0.0053 -0.0080 0.0072 0.0010 0.0061 0.0077 74 O23 1s -0.0396 -0.0317 -0.0462 -0.1201 0.1812 0.3462 0.0885 0.2609 0.2010 -0.0750 75 O23 1s 0.0375 0.0370 0.0043 0.1398 -0.2597 -0.4067 -0.0904 -0.2955 -0.1991 0.0754 76 O23 2px 0.0130 0.0070 0.0241 0.0193 0.0333 -0.0098 0.0088 0.0294 0.0092 0.0103 77 O23 2px 0.0076 0.0071 -0.0070 0.0136 0.0072 -0.0154 0.0136 0.0164 0.0148 -0.0035 78 O23 2px -0.0383 0.0016 -0.2099 0.0020 -0.1387 0.0173 0.0715 0.0536 0.1354 -0.0429 79 O23 2py 0.0267 0.0114 0.0531 0.0347 -0.0367 -0.0111 -0.0380 0.0169 0.0268 0.0128 80 O23 2py 0.0215 0.0133 0.0223 0.0186 -0.0459 -0.0293 -0.0254 -0.0028 0.0233 -0.0132 81 O23 2py 0.0040 -0.0016 0.0234 -0.0172 0.0363 0.0132 -0.0181 -0.0090 -0.0267 -0.0137 82 O23 2pz -0.0395 0.0233 -0.0903 0.0210 -0.0262 -0.0136 0.0548 -0.0055 -0.0362 -0.0332 83 O23 2pz -0.0267 0.0175 -0.0465 0.0172 -0.0353 -0.0130 0.0550 0.0030 -0.0081 -0.0308 84 O23 2pz -0.0030 -0.0475 -0.2502 0.1389 0.0529 0.2322 0.0670 -0.1381 -0.1547 0.4045 85 O23 3d2- 0.0008 0.0010 -0.0009 0.0045 -0.0050 -0.0118 -0.0026 -0.0083 -0.0076 0.0022 86 O23 3d1- -0.0005 0.0010 0.0036 -0.0001 -0.0021 -0.0003 0.0028 0.0012 0.0023 -0.0045 87 O23 3d0 0.0005 0.0001 0.0005 -0.0014 0.0008 0.0037 0.0004 0.0026 0.0033 -0.0002 88 O23 3d1+ -0.0006 0.0005 0.0005 0.0002 0.0002 -0.0001 -0.0001 -0.0002 0.0002 -0.0020 89 O23 3d2+ -0.0004 -0.0006 0.0006 -0.0025 0.0048 0.0068 0.0020 0.0050 0.0039 -0.0013 90 N12 1s 0.0007 0.0168 -0.0034 -0.0380 0.0404 -0.0500 -0.0144 -0.0341 -0.0383 -0.0681 91 N12 2px -0.0013 -0.0363 0.0069 0.0890 -0.0977 0.1188 0.0361 0.0799 0.0949 0.1635 92 N12 2px 0.0054 -0.0360 0.0279 0.0906 -0.1865 0.1180 0.0834 0.0906 0.1863 0.1471 93 N12 2py -0.0028 -0.0630 0.0099 0.1548 -0.1757 0.2064 0.0656 0.1407 0.1689 0.2824 94 N12 2py -0.0028 -0.0600 -0.0182 0.1475 -0.1741 0.1989 0.0764 0.1205 0.1661 0.2755 95 N12 2pz -0.0020 -0.0510 0.0083 0.1245 -0.1437 0.1663 0.0531 0.1149 0.1385 0.2275 96 N12 2pz -0.0007 -0.0648 0.0286 0.1599 -0.1521 0.2053 0.0510 0.1389 0.1460 0.2908 97 N3 1s 0.0012 0.0079 0.0019 -0.0145 -0.0499 -0.0230 0.0278 0.0049 0.0584 -0.0450 98 N3 2px 0.0028 0.0197 0.0041 -0.0396 -0.1326 -0.0628 0.0733 0.0134 0.1569 -0.1237 99 N3 2px 0.0000 0.0121 0.0059 -0.0239 -0.1515 -0.0447 0.0739 0.0378 0.1775 -0.1059 100 N3 2pz -0.0051 -0.0371 -0.0077 0.0732 0.2667 0.1175 -0.1468 -0.0298 -0.3153 0.2376 101 N3 2pz -0.0108 -0.0476 -0.0259 0.0945 0.3306 0.1469 -0.1849 -0.0315 -0.3921 0.2940 102 N45 1s 0.0266 -0.0019 0.0642 0.0006 0.0042 0.0073 0.0342 -0.0501 0.0012 0.0322 103 N45 2px -0.0617 0.0050 -0.1597 -0.0020 -0.0108 -0.0196 -0.0805 0.1212 -0.0039 -0.0829 104 N45 2px -0.0849 0.0090 -0.2792 -0.0077 0.0040 -0.0221 -0.0994 0.1031 -0.0441 -0.0935 105 N45 2py -0.1086 0.0089 -0.2860 -0.0036 -0.0197 -0.0336 -0.1413 0.2090 -0.0064 -0.1443 106 N45 2py -0.0936 0.0121 -0.2413 -0.0122 -0.0298 -0.0426 -0.1063 0.1714 0.0121 -0.1440 107 N45 2pz 0.0888 -0.0073 0.2358 0.0029 0.0164 0.0263 0.1138 -0.1678 0.0057 0.1166 108 N45 2pz 0.1015 -0.0063 0.2741 -0.0004 0.0105 0.0373 0.1392 -0.2056 0.0165 0.1297 109 N6 1s -0.0086 0.0012 -0.0762 0.0000 -0.0035 0.0055 0.0114 -0.0205 -0.0092 0.0069 110 N6 2px -0.0474 0.0059 -0.3794 0.0005 -0.0197 0.0283 0.0563 -0.0960 -0.0458 0.0340 111 N6 2px -0.0596 0.0046 -0.4278 0.0061 -0.0306 0.0352 0.0461 -0.0756 -0.0435 0.0322 112 N6 2pz -0.0344 0.0042 -0.2709 0.0002 -0.0147 0.0194 0.0381 -0.0660 -0.0321 0.0226 113 N6 2pz -0.0382 0.0052 -0.2999 -0.0016 -0.0019 0.0245 0.0381 -0.0828 -0.0515 0.0279 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9806 1.9748 1.9725 1.9722 1.9705 1.9679 1.0237 1.0157 1 FE1 1s -0.0317 0.0060 0.0058 -0.0012 -0.0515 -0.0029 -0.0012 -0.0242 0.0016 -0.0007 2 FE1 1s -0.0593 0.0050 0.0105 -0.0020 -0.1052 -0.0052 -0.0026 -0.0470 0.0037 -0.0017 3 FE1 1s -0.0548 0.0348 0.0019 -0.0037 -0.0771 -0.0081 -0.0013 -0.0559 0.0039 -0.0009 4 FE1 1s -0.0619 -0.0317 0.0627 0.0087 0.0946 0.0371 0.0024 0.1730 -0.0146 -0.0056 5 FE1 1s 0.1904 0.0730 -0.0184 -0.0783 -0.1884 -0.1079 0.0167 -0.3686 0.0151 0.0492 6 FE1 1s -0.0143 -0.0441 0.0006 0.0008 0.0003 -0.0064 0.0012 0.0187 -0.0031 0.0065 7 FE1 2px -0.0646 0.0001 -0.0002 0.0010 -0.0005 -0.0083 0.0147 0.0011 -0.0006 0.0004 8 FE1 2px -0.4296 0.0009 -0.0009 0.0067 -0.0034 -0.0574 0.1012 0.0075 -0.0045 0.0030 9 FE1 2px -0.2375 0.0010 -0.0010 0.0028 -0.0019 -0.0193 0.0481 0.0020 0.0023 -0.0045 10 FE1 2px 0.0157 -0.0008 -0.0077 0.0309 0.0053 0.0324 -0.0637 -0.0034 0.0266 0.0117 11 FE1 2px 0.0843 -0.0013 -0.0052 0.0295 -0.0012 -0.0116 -0.0044 0.0035 -0.0197 0.0167 12 FE1 2pz -0.0238 0.0134 0.0003 0.0001 0.0163 0.0002 0.0004 0.0029 0.0004 -0.0002 13 FE1 2pz -0.1594 0.0906 0.0020 0.0008 0.1125 0.0016 0.0030 0.0204 0.0028 -0.0016 14 FE1 2pz -0.1042 0.0528 0.0019 0.0008 0.0606 0.0020 0.0011 0.0215 0.0001 0.0002 15 FE1 2pz 0.1399 0.0491 -0.0216 -0.0050 -0.0465 -0.0273 0.0003 -0.1587 0.0038 0.0013 16 FE1 2pz 0.0435 -0.0049 0.0008 0.0127 0.0226 0.0216 -0.0054 0.0196 0.0021 -0.0175 17 FE1 3d0 0.0131 -0.0322 0.8039 0.0047 -0.0288 0.0088 0.0117 0.1875 0.0287 -0.0082 18 FE1 3d0 0.0023 -0.0228 0.3180 0.0019 -0.0107 0.0036 0.0055 0.0813 0.0060 0.0007 19 FE1 3d0 -0.1090 -0.1270 0.0501 0.0181 0.0182 0.0388 -0.0070 0.1440 0.0031 -0.0170 20 FE1 3d1+ 0.0076 0.0024 -0.0615 0.0152 0.0011 -0.0282 0.0518 -0.0135 0.5914 -0.1903 21 FE1 3d1+ 0.0163 0.0003 -0.0260 0.0064 0.0001 -0.0253 0.0272 -0.0039 0.1900 -0.0589 22 FE1 3d1+ 0.0808 0.0127 0.0054 0.0020 -0.0028 -0.0160 0.0366 -0.0058 -0.0619 0.0306 23 FE1 3d2+ -0.0051 -0.0008 0.0055 0.0249 0.0011 -0.0030 -0.0498 -0.0023 0.1789 0.5981 24 FE1 3d2+ -0.0111 -0.0008 0.0037 0.0194 0.0002 -0.0048 -0.0296 -0.0007 0.0603 0.1816 25 FE1 3d2+ -0.0300 0.0098 0.0004 0.0148 0.0019 0.0468 -0.0181 -0.0127 0.0021 -0.0427 26 FE1 4f0 0.0000 0.0007 -0.0011 0.0001 0.0006 0.0000 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ 0.0026 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0013 0.0000 -0.0001 -0.0003 28 FE1 4f2+ -0.0004 -0.0001 0.0000 -0.0009 -0.0001 0.0008 0.0021 0.0000 -0.0002 0.0004 29 FE1 4f3+ -0.0002 0.0004 -0.0002 0.0001 0.0009 0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s 0.0183 0.0700 -0.0214 -0.0013 -0.0320 0.0018 -0.0022 0.0575 -0.0006 -0.0008 31 FE2 1s 0.0382 0.1351 -0.0455 -0.0015 -0.0682 0.0046 -0.0047 0.1213 -0.0010 -0.0018 32 FE2 1s 0.0217 0.1279 -0.0247 0.0014 -0.0428 0.0048 -0.0039 0.0966 -0.0026 -0.0009 33 FE2 1s 0.0187 -0.0246 0.0588 -0.0296 0.0639 -0.0425 0.0160 -0.3576 0.0141 0.0076 34 FE2 1s -0.1724 -0.0746 -0.0129 0.0867 0.1421 0.1113 -0.0236 0.4223 -0.0118 -0.0511 35 FE2 1s 0.0224 0.0083 -0.0021 -0.0016 0.0028 0.0075 -0.0001 -0.0224 0.0007 -0.0052 36 FE2 2px -0.0425 0.0016 0.0010 0.0271 0.0002 0.0112 -0.0014 -0.0019 0.0006 0.0008 37 FE2 2px -0.2833 0.0105 0.0068 0.1867 0.0014 0.0778 -0.0101 -0.0132 0.0047 0.0060 38 FE2 2px -0.1443 0.0057 0.0034 0.0808 0.0006 0.0379 -0.0023 -0.0042 -0.0041 -0.0067 39 FE2 2px 0.0329 0.0015 0.0002 -0.1371 -0.0040 -0.0709 0.0432 0.0063 -0.0239 0.0077 40 FE2 2px 0.0073 -0.0096 -0.0031 -0.0715 0.0000 -0.0677 -0.0156 0.0029 0.0260 0.0359 41 FE2 2pz -0.0107 -0.0597 -0.0140 0.0008 -0.0126 0.0014 -0.0009 0.0129 0.0001 0.0000 42 FE2 2pz -0.0711 -0.4019 -0.0957 0.0053 -0.0872 0.0098 -0.0062 0.0896 0.0006 -0.0003 43 FE2 2pz -0.0434 -0.2270 -0.0413 0.0025 -0.0335 0.0051 -0.0025 0.0463 -0.0012 0.0010 44 FE2 2pz 0.0896 0.2611 0.0292 -0.0053 0.0318 -0.0315 0.0057 -0.1966 0.0064 -0.0041 45 FE2 2pz 0.0108 0.1309 -0.0020 0.0056 0.0231 0.0240 -0.0008 0.0278 -0.0026 -0.0101 46 FE2 3d0 -0.0030 -0.0031 0.0276 0.0031 0.0411 0.0059 0.0000 0.0569 0.1907 -0.1131 47 FE2 3d0 0.0044 -0.0041 0.0109 0.0017 0.0237 0.0031 0.0009 0.0182 0.0513 -0.0306 48 FE2 3d0 0.1018 0.0833 0.0073 0.0010 -0.0145 -0.0530 -0.0029 -0.0384 0.0068 0.0187 49 FE2 3d1+ -0.0051 0.0028 -0.0001 -0.0787 -0.0004 -0.0123 -0.0031 0.0115 0.5571 0.3035 50 FE2 3d1+ -0.0038 0.0014 0.0013 -0.0334 -0.0006 0.0081 0.0022 0.0056 0.1250 0.0567 51 FE2 3d1+ 0.0167 0.0184 0.0064 0.0183 -0.0029 0.0463 0.0252 -0.0140 -0.0616 -0.0378 52 FE2 3d2+ -0.0033 0.0026 -0.0017 -0.0201 -0.0019 -0.0849 0.0084 0.0133 -0.2610 0.5572 53 FE2 3d2+ -0.0012 0.0035 0.0002 0.0017 -0.0005 -0.0470 0.0053 0.0076 -0.0706 0.1211 54 FE2 3d2+ -0.0478 -0.0209 0.0002 -0.0215 0.0024 -0.0172 0.0020 0.0196 0.0077 -0.0498 55 FE2 4f0 -0.0003 -0.0011 0.0007 0.0004 0.0003 0.0004 0.0000 0.0024 -0.0003 0.0000 56 FE2 4f1+ 0.0004 -0.0007 -0.0001 -0.0012 0.0000 -0.0001 -0.0016 0.0001 -0.0006 -0.0004 57 FE2 4f2+ 0.0005 -0.0003 0.0000 -0.0010 0.0001 -0.0028 -0.0007 0.0003 0.0003 -0.0010 58 FE2 4f3+ 0.0000 0.0008 0.0002 -0.0001 -0.0001 -0.0002 0.0001 -0.0021 0.0000 0.0000 59 H1 1s 0.0409 0.0197 0.0007 0.1058 -0.1295 0.0426 0.1498 0.0278 0.0008 0.0213 60 H1 1s 0.0492 -0.0281 -0.0021 0.0222 -0.0545 -0.0030 0.0598 0.0226 -0.0035 0.0431 61 H23 1s -0.0680 0.0420 0.0060 -0.0963 -0.2467 -0.0315 -0.1623 0.0774 0.0069 -0.0261 62 H23 1s -0.0297 -0.0502 0.0022 -0.0181 -0.1043 0.0081 -0.0668 0.0384 0.0061 -0.0444 63 O1 1s -0.1186 -0.0882 0.0100 -0.0020 -0.0001 0.0250 0.0463 0.0037 -0.0024 0.0502 64 O1 1s 0.1683 0.1023 -0.0351 -0.0051 0.0109 -0.0792 -0.0978 -0.0054 0.0113 -0.0759 65 O1 2px 0.0326 0.0026 -0.0130 0.2177 -0.2707 0.0900 0.3178 0.0586 0.0066 0.0583 66 O1 2px 0.0004 0.0148 0.0075 0.1917 -0.2149 0.0865 0.2667 0.0518 0.0015 0.0616 67 O1 2px -0.0445 0.0280 0.0270 0.0616 -0.0166 0.0395 0.0521 -0.0039 -0.0049 -0.0036 68 O1 2pz 0.0316 0.0173 -0.0451 0.2584 0.1048 0.2751 -0.2743 0.2502 0.0269 0.0307 69 O1 2pz 0.0323 0.0159 -0.0335 0.2129 0.0875 0.2332 -0.2221 0.1969 0.0251 0.0183 70 O1 2pz -0.1633 -0.1373 0.0027 0.0060 0.0653 0.0387 -0.0593 0.1924 0.0394 -0.0110 71 O1 3d0 -0.0021 -0.0012 -0.0012 -0.0070 0.0054 -0.0051 -0.0063 -0.0033 0.0001 -0.0006 72 O1 3d1+ -0.0018 -0.0014 0.0010 -0.0025 0.0013 -0.0016 -0.0021 -0.0012 0.0024 -0.0005 73 O1 3d2+ 0.0054 0.0032 0.0013 0.0071 -0.0078 0.0014 0.0094 0.0016 -0.0001 0.0022 74 O23 1s 0.2372 -0.1858 0.0076 -0.0011 0.0035 -0.0230 -0.0465 0.0121 0.0058 -0.0521 75 O23 1s -0.3087 0.2130 -0.0471 0.0098 0.0164 0.0728 0.0952 -0.0260 -0.0190 0.0810 76 O23 2px 0.0257 -0.0018 0.0066 -0.2963 0.2510 0.5958 0.3322 -0.1067 -0.0182 0.0977 77 O23 2px 0.0049 -0.0122 -0.0080 -0.2322 0.1993 0.5052 0.2818 -0.0891 -0.0166 0.0907 78 O23 2px -0.0998 -0.0207 -0.0119 -0.0017 0.0132 0.1759 0.0634 -0.0241 -0.0032 -0.0638 79 O23 2py 0.0279 -0.0060 0.0159 0.4010 0.4505 -0.2676 0.2080 -0.1253 0.0021 0.0211 80 O23 2py 0.0192 -0.0221 -0.0090 0.3352 0.3566 -0.2148 0.1722 -0.1144 -0.0088 0.0297 81 O23 2py 0.0451 -0.0263 -0.0352 0.0640 0.0247 -0.0481 0.0270 -0.0081 -0.0136 0.0368 82 O23 2pz -0.0155 0.0304 -0.1075 -0.2054 0.1796 -0.1870 0.2580 0.6509 -0.0483 -0.0159 83 O23 2pz -0.0177 0.0276 -0.0788 -0.1749 0.1523 -0.1585 0.2115 0.5231 -0.0409 -0.0064 84 O23 2pz -0.2176 -0.2329 0.0057 0.0791 0.1276 0.0901 0.0404 0.3795 -0.0544 -0.0280 85 O23 3d2- -0.0085 0.0060 0.0028 -0.0053 -0.0123 -0.0027 -0.0099 0.0041 0.0003 -0.0031 86 O23 3d1- 0.0019 0.0020 -0.0020 -0.0032 -0.0022 0.0008 -0.0017 0.0022 0.0031 0.0000 87 O23 3d0 0.0034 -0.0025 -0.0021 0.0063 0.0099 0.0038 0.0066 -0.0088 -0.0007 0.0009 88 O23 3d1+ 0.0014 0.0017 -0.0012 0.0013 -0.0009 -0.0038 -0.0018 0.0022 -0.0002 -0.0011 89 O23 3d2+ 0.0046 -0.0035 -0.0014 0.0028 0.0076 -0.0014 0.0028 -0.0022 -0.0013 -0.0002 90 N12 1s 0.0677 -0.0249 -0.0038 0.0017 -0.0077 -0.0073 0.0036 -0.0113 -0.0039 0.0041 91 N12 2px -0.1655 0.0577 0.0033 -0.0003 0.0202 0.0193 -0.0121 0.0266 0.0179 -0.0113 92 N12 2px -0.2188 0.0352 0.0153 -0.0080 0.0246 0.0194 -0.0004 0.0468 0.0356 -0.0368 93 N12 2py -0.2914 0.1000 0.0073 -0.0074 0.0348 0.0310 -0.0129 0.0477 0.0172 -0.0286 94 N12 2py -0.2888 0.0673 0.0255 0.0052 0.0410 0.0455 -0.0217 0.0663 0.0331 -0.0500 95 N12 2pz -0.2361 0.0795 0.0249 -0.0037 0.0246 0.0226 -0.0113 0.0401 0.0193 -0.0199 96 N12 2pz -0.2769 0.1136 -0.0030 -0.0060 0.0489 0.0286 -0.0152 0.0564 0.0352 -0.0354 97 N3 1s -0.0094 -0.0132 -0.0013 -0.0026 -0.0036 0.0073 -0.0038 -0.0071 0.0050 -0.0056 98 N3 2px -0.0248 -0.0353 0.0062 -0.0070 -0.0106 0.0202 -0.0094 -0.0167 0.0091 -0.0153 99 N3 2px -0.0516 -0.0085 -0.0057 -0.0087 -0.0128 0.0202 -0.0093 -0.0314 0.0288 -0.0365 100 N3 2pz 0.0577 0.0661 0.0060 0.0133 0.0196 -0.0382 0.0192 0.0379 -0.0321 0.0398 101 N3 2pz 0.0687 0.0918 -0.0039 0.0179 0.0313 -0.0512 0.0266 0.0475 -0.0586 0.0678 102 N45 1s -0.0070 -0.0845 -0.0033 -0.0156 0.0031 -0.0149 -0.0016 0.0150 0.0057 0.0099 103 N45 2px 0.0174 0.2095 0.0097 0.0376 -0.0060 0.0307 0.0063 -0.0380 -0.0204 -0.0269 104 N45 2px 0.0226 0.1900 0.0149 0.0929 -0.0064 0.0827 0.0030 -0.0484 -0.0387 -0.0470 105 N45 2py 0.0290 0.3623 0.0171 0.0751 -0.0104 0.0688 0.0044 -0.0681 -0.0267 -0.0520 106 N45 2py 0.0290 0.2857 0.0172 0.0570 -0.0085 0.0338 0.0083 -0.0575 -0.0258 -0.0578 107 N45 2pz -0.0228 -0.2911 -0.0136 -0.0647 0.0075 -0.0529 -0.0031 0.0476 0.0235 0.0427 108 N45 2pz -0.0274 -0.3567 -0.0183 -0.0457 0.0145 -0.0807 -0.0193 0.1386 0.0402 0.0610 109 N6 1s -0.0130 -0.0394 0.0006 0.0192 0.0017 0.0182 0.0009 0.0074 -0.0071 -0.0094 110 N6 2px -0.0690 -0.1947 0.0019 0.1004 0.0069 0.0929 0.0031 0.0386 -0.0375 -0.0558 111 N6 2px -0.0824 -0.1624 0.0016 0.1177 0.0071 0.1089 0.0053 0.0420 -0.0525 -0.0822 112 N6 2pz -0.0487 -0.1343 0.0017 0.0751 0.0045 0.0644 0.0006 0.0228 -0.0292 -0.0390 113 N6 2pz -0.0444 -0.1571 0.0012 0.0799 0.0059 0.0740 0.0069 0.0558 -0.0409 -0.0520 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0022 0.9886 0.9805 0.0253 0.0216 0.0212 0.0192 0.0180 0.0172 0.0128 1 FE1 1s -0.0020 0.0001 -0.0007 0.0167 0.1121 -0.0219 0.0014 -0.0020 0.0440 0.0563 2 FE1 1s -0.0032 0.0008 -0.0025 0.0443 0.2981 -0.0589 0.0027 -0.0041 0.1075 0.1760 3 FE1 1s -0.0106 -0.0020 0.0022 0.0209 0.0930 -0.0161 0.0054 -0.0062 0.0767 -0.0379 4 FE1 1s 0.0363 0.0053 -0.0138 -0.1444 -0.6606 0.1582 -0.0238 0.0169 -0.4252 -0.2426 5 FE1 1s 0.0276 0.0087 0.0386 0.9837 0.9706 -0.2626 0.0032 0.0639 0.5062 -0.2706 6 FE1 1s 0.0067 -0.0032 0.0038 0.0083 0.0307 -0.0127 -0.0026 0.0092 0.0073 -0.0100 7 FE1 2px 0.0002 -0.0010 0.0013 -0.0004 -0.0014 -0.0084 -0.0077 0.0171 0.0022 -0.0012 8 FE1 2px 0.0017 -0.0075 0.0092 -0.0032 -0.0115 -0.0675 -0.0635 0.1409 0.0188 -0.0105 9 FE1 2px 0.0009 0.0015 -0.0018 0.0024 0.0028 0.0226 0.0031 -0.0328 -0.0074 0.0057 10 FE1 2px -0.0042 0.0381 -0.0045 -0.0097 0.0008 0.0172 0.1877 -0.3730 -0.0426 0.0221 11 FE1 2px -0.0033 -0.0317 0.0160 -0.0122 -0.0107 -0.0582 -0.0120 0.0100 0.0076 -0.0055 12 FE1 2pz -0.0003 0.0002 -0.0002 0.0050 -0.0128 0.0019 0.0002 0.0004 -0.0057 -0.0081 13 FE1 2pz -0.0019 0.0011 -0.0015 0.0397 -0.1056 0.0156 0.0015 0.0031 -0.0477 -0.0694 14 FE1 2pz 0.0016 0.0008 -0.0006 -0.0170 -0.0031 0.0020 -0.0013 -0.0002 0.0025 0.0361 15 FE1 2pz -0.0431 -0.0102 0.0199 0.0933 0.2078 -0.0665 0.0141 -0.0114 0.1903 0.0203 16 FE1 2pz -0.0194 0.0030 -0.0082 -0.1657 -0.1667 0.0433 0.0034 -0.0175 -0.0986 0.0980 17 FE1 3d0 0.0647 0.0285 -0.0590 -0.1585 0.0457 0.0192 0.0294 -0.0435 0.4144 -0.4071 18 FE1 3d0 0.0342 0.0095 -0.0211 0.1235 -0.0435 -0.0174 -0.0403 0.0561 -0.5585 0.6484 19 FE1 3d0 0.0132 0.0130 -0.0239 -0.1763 -0.1213 0.0493 -0.0056 -0.0145 -0.2256 0.1577 20 FE1 3d1+ -0.0005 0.1920 -0.5932 0.0073 0.0030 0.0620 -0.0473 -0.0187 -0.0286 0.0319 21 FE1 3d1+ 0.0006 0.0543 -0.1873 -0.0100 0.0011 -0.0260 0.0682 0.0052 0.0380 -0.0534 22 FE1 3d1+ 0.0016 -0.0874 0.0305 0.0250 0.0045 0.0071 -0.1073 0.1834 0.0199 -0.0104 23 FE1 3d2+ -0.0005 -0.5995 -0.1802 0.0030 0.0127 0.0810 -0.0181 0.0303 0.0043 -0.0047 24 FE1 3d2+ -0.0002 -0.1747 -0.0560 -0.0032 -0.0097 -0.0602 -0.0078 -0.0088 -0.0052 0.0108 25 FE1 3d2+ -0.0014 -0.0021 -0.0374 0.0174 0.0043 0.0300 0.0365 -0.0561 0.0066 -0.0296 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0072 0.0072 -0.0007 -0.0005 0.0002 0.0024 0.0062 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 0.0003 0.0025 -0.0023 0.0060 0.0005 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0001 0.0001 0.0007 0.0049 -0.0003 -0.0014 -0.0003 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 -0.0001 0.0002 -0.0001 0.0001 -0.0009 -0.0019 30 FE2 1s 0.0020 -0.0009 -0.0007 -0.1399 0.0151 0.0066 -0.0024 -0.0006 0.0038 0.0726 31 FE2 1s 0.0037 -0.0019 -0.0011 -0.3770 0.0392 0.0192 -0.0064 -0.0024 0.0150 0.2034 32 FE2 1s 0.0074 -0.0007 -0.0030 -0.1219 0.0138 0.0019 -0.0033 0.0034 -0.0230 0.0603 33 FE2 1s -0.0507 -0.0031 0.0233 1.3009 -0.0325 -0.0832 0.0291 -0.0079 0.1546 -0.8309 34 FE2 1s -0.0268 -0.0049 -0.0428 -1.2782 -0.8881 0.2518 -0.0032 -0.0644 -0.4870 0.5491 35 FE2 1s -0.0053 0.0008 -0.0028 0.0005 -0.0230 0.0164 0.0013 -0.0097 0.0036 -0.0080 36 FE2 2px 0.0001 0.0014 0.0013 -0.0008 -0.0029 -0.0169 0.0058 -0.0207 -0.0018 -0.0002 37 FE2 2px 0.0008 0.0103 0.0096 -0.0064 -0.0233 -0.1362 0.0467 -0.1696 -0.0144 -0.0018 38 FE2 2px -0.0005 -0.0043 -0.0036 0.0006 0.0060 0.0390 -0.0179 0.0455 0.0036 0.0013 39 FE2 2px 0.0030 -0.0433 -0.0056 0.0297 0.0637 0.3283 -0.1138 0.5165 0.0456 0.0049 40 FE2 2px -0.0026 0.0465 0.0223 -0.0031 -0.0068 -0.0419 0.0206 -0.0034 -0.0038 0.0045 41 FE2 2pz -0.0005 -0.0001 0.0002 -0.0100 0.0115 -0.0010 0.0006 -0.0015 0.0149 -0.0131 42 FE2 2pz -0.0037 -0.0006 0.0014 -0.0815 0.0928 -0.0079 0.0045 -0.0123 0.1204 -0.1078 43 FE2 2pz 0.0057 0.0006 -0.0012 -0.0133 -0.0238 0.0040 -0.0038 0.0065 -0.0625 0.0849 44 FE2 2pz -0.0490 -0.0095 0.0161 0.3792 -0.1740 -0.0251 0.0101 0.0134 -0.0789 -0.0341 45 FE2 2pz -0.0092 -0.0028 -0.0071 -0.1734 -0.1749 0.0694 -0.0008 -0.0249 -0.0565 0.0415 46 FE2 3d0 -0.8444 -0.1111 0.1867 0.0312 0.1010 -0.0124 0.0065 -0.0079 0.1289 -0.0377 47 FE2 3d0 -0.2119 -0.0297 0.0490 -0.0124 -0.0708 0.0097 -0.0035 0.0033 -0.0859 -0.0165 48 FE2 3d0 -0.0050 0.0078 0.0260 0.0960 -0.0493 -0.0916 0.0032 0.0343 -0.0633 0.0059 49 FE2 3d1+ 0.1715 0.2984 0.5525 -0.0066 -0.0134 -0.0748 0.0193 0.0008 0.0027 -0.0007 50 FE2 3d1+ 0.0378 0.0501 0.1188 0.0059 0.0127 0.0634 -0.0267 0.0053 -0.0010 0.0002 51 FE2 3d1+ -0.0059 -0.0878 -0.0317 0.0389 0.0427 0.1745 -0.0515 0.1644 0.0219 -0.0120 52 FE2 3d2+ -0.2666 0.5552 -0.2551 0.0060 0.0144 0.0712 0.0178 -0.1083 -0.0135 0.0022 53 FE2 3d2+ -0.0588 0.1131 -0.0634 -0.0050 -0.0138 -0.0696 -0.0172 0.1055 0.0134 -0.0029 54 FE2 3d2+ 0.0094 -0.0127 -0.0262 -0.0257 -0.0123 0.0024 -0.0181 0.1700 0.0067 0.0115 55 FE2 4f0 0.0009 0.0000 -0.0004 -0.0003 -0.0048 0.0010 -0.0006 0.0009 -0.0072 0.0072 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 -0.0001 0.0009 0.0015 -0.0047 -0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0009 0.0002 -0.0004 -0.0008 -0.0048 0.0003 0.0024 0.0005 -0.0002 58 FE2 4f3+ -0.0003 0.0000 0.0001 0.0014 0.0025 -0.0004 0.0000 0.0001 0.0009 -0.0021 59 H1 1s -0.0069 0.0023 0.0259 -0.0051 0.0616 -0.0431 -0.3249 -0.1011 -0.2082 -0.1237 60 H1 1s -0.0027 0.0030 0.0360 -0.1015 0.1320 -0.0991 -0.3944 -0.1275 -0.1469 -0.0698 61 H23 1s -0.0188 -0.0061 -0.0212 -0.0211 0.1469 -0.0049 0.2838 0.1506 -0.4512 -0.2480 62 H23 1s -0.0017 -0.0035 -0.0348 -0.1853 0.3331 0.0254 0.3568 0.1635 -0.3291 -0.1378 63 O1 1s -0.0039 0.0014 0.0371 0.1285 -0.1018 0.1181 -0.2126 -0.0511 -0.2130 -0.3188 64 O1 1s 0.0106 0.0091 -0.0488 -0.0584 -0.0099 -0.0674 0.1620 0.0005 0.0934 -0.0686 65 O1 2px -0.0140 0.0101 0.0566 0.2264 -0.3478 0.2754 0.6209 0.2090 0.1698 0.1606 66 O1 2px -0.0161 0.0042 0.0604 0.0235 0.0223 -0.0563 -0.1258 -0.0241 -0.0733 -0.0552 67 O1 2px -0.0004 -0.0051 0.0029 0.0777 -0.0307 -0.0160 -0.0131 -0.0097 -0.0626 -0.0181 68 O1 2pz 0.0299 0.1184 -0.0071 0.3632 0.2680 0.0402 -0.2488 0.6274 0.1198 0.0437 69 O1 2pz 0.0243 0.1055 -0.0118 -0.0892 -0.1190 0.0053 0.1458 -0.3392 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0.0327 -0.1600 0.0279 0.0206 0.1049 0.0487 82 O23 2pz 0.0880 -0.1025 -0.0251 0.7195 0.4951 -0.2447 0.2629 -0.6210 0.0446 0.1259 83 O23 2pz 0.0730 -0.0927 -0.0170 -0.1883 -0.2374 0.0973 -0.1532 0.3354 -0.0400 -0.0811 84 O23 2pz 0.0137 -0.0677 -0.0375 -0.6960 -0.5487 0.1846 -0.1110 0.0897 -0.2848 0.1457 85 O23 3d2- -0.0011 -0.0001 -0.0008 0.0258 -0.0216 0.0115 0.0367 0.0230 -0.1040 -0.0244 86 O23 3d1- -0.0008 0.0020 -0.0009 -0.0160 0.0049 0.0126 0.0018 -0.0003 0.0124 -0.0173 87 O23 3d0 0.0009 0.0012 0.0022 -0.0076 0.0237 0.0009 -0.0168 -0.0298 0.0832 -0.0440 88 O23 3d1+ -0.0004 0.0026 0.0007 -0.0122 -0.0023 -0.0122 0.0092 -0.0144 0.0049 -0.0069 89 O23 3d2+ 0.0011 0.0006 0.0029 -0.0134 0.0156 0.0182 -0.0073 -0.0058 0.0581 0.0189 90 N12 1s -0.0023 -0.0072 0.0057 0.0125 0.0317 -0.0171 -0.0011 0.0128 0.0177 0.0233 91 N12 2px 0.0049 0.0188 -0.0219 -0.0293 -0.0735 0.0325 0.0150 -0.0430 -0.0324 -0.0608 92 N12 2px 0.0045 0.0595 -0.0317 -0.0500 -0.0706 0.0262 0.0061 -0.0204 -0.0500 0.0089 93 N12 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No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0056 0.0048 0.0041 1 FE1 1s -0.0381 0.0581 -0.0893 0.0012 0.0005 -0.0056 -0.1370 -0.0523 0.0011 0.0705 2 FE1 1s -0.1209 0.1838 -0.2764 0.0030 0.0003 -0.0197 -0.4696 -0.1811 0.0083 0.2802 3 FE1 1s 0.0184 -0.0232 0.0126 0.0021 0.0048 0.0086 0.1374 0.0600 -0.0203 -0.2140 4 FE1 1s 0.3814 -0.6510 0.7731 0.0298 -0.0054 0.0292 1.4335 0.5349 0.0731 -0.2747 5 FE1 1s 0.0742 -0.0885 -1.4989 -0.1022 -0.4490 -0.0641 1.8541 0.4080 0.2059 1.3524 6 FE1 1s 0.0449 -0.0668 -0.0763 -0.0017 -0.0229 -0.0091 0.2010 0.0590 0.0196 0.1036 7 FE1 2px -0.0296 -0.0179 0.0001 -0.0066 -0.0345 0.0293 -0.0031 -0.0019 0.0471 -0.0076 8 FE1 2px -0.2621 -0.1585 0.0014 -0.0598 -0.3226 0.2739 -0.0282 -0.0216 0.4551 -0.0772 9 FE1 2px 0.1534 0.0901 0.0031 0.0488 0.2482 -0.2280 0.0269 0.0118 -0.4317 0.0786 10 FE1 2px 0.3113 0.1826 -0.0274 -0.0379 0.6547 -0.3519 0.0561 -0.0508 -0.5852 0.1472 11 FE1 2px 0.0469 0.0219 -0.0144 -0.0967 -0.0546 -0.1755 0.0369 -0.1086 -0.1344 -0.0547 12 FE1 2pz -0.0203 0.0323 -0.0467 0.0007 -0.0043 -0.0036 0.0349 0.0090 0.0038 0.0365 13 FE1 2pz -0.1785 0.2850 -0.4178 0.0065 -0.0402 -0.0344 0.3296 0.0845 0.0377 0.3777 14 FE1 2pz 0.1230 -0.1993 0.3110 -0.0064 0.0322 0.0281 -0.2930 -0.0776 -0.0266 -0.3283 15 FE1 2pz 0.1200 -0.1298 0.4864 -0.0007 0.1393 0.0552 -1.1504 -0.3401 -0.1621 -0.7711 16 FE1 2pz -0.1132 0.1842 0.3387 0.0032 0.0907 0.0133 -0.5359 -0.1359 -0.0607 -0.3754 17 FE1 3d0 -0.0779 0.1590 0.0090 -0.0248 -0.0057 -0.0172 -0.0410 -0.0155 -0.0284 -0.2256 18 FE1 3d0 0.1585 -0.3150 0.0165 0.0385 0.0021 0.0250 0.1305 0.0459 0.0902 0.6838 19 FE1 3d0 -0.0367 0.0197 -0.0590 0.0686 0.1121 0.0219 0.2264 0.1495 -0.0138 0.1509 20 FE1 3d1+ 0.1020 0.0188 -0.0056 -0.3521 -0.2800 -0.2947 -0.0170 -0.0089 0.1399 -0.0285 21 FE1 3d1+ -0.1509 -0.0188 0.0124 0.6252 0.5784 0.6099 -0.0062 0.1332 -0.2515 0.0772 22 FE1 3d1+ -0.0398 -0.0652 0.0541 0.0574 -0.3372 0.0254 0.0263 -0.0732 0.1158 -0.0675 23 FE1 3d2+ -0.1524 -0.0873 -0.0175 -0.1878 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-0.0139 0.0508 0.3303 47 FE2 3d0 0.0090 -0.0364 -0.4235 0.0471 -0.0013 0.0277 -0.0193 0.0134 -0.1151 -0.7939 48 FE2 3d0 0.0157 0.0684 -0.1491 -0.0761 0.0067 0.0102 -0.4196 -0.1750 -0.0487 -0.1634 49 FE2 3d1+ -0.0972 -0.0477 0.0319 0.2816 -0.0282 -0.3582 -0.0277 0.0715 0.1257 -0.0067 50 FE2 3d1+ 0.1716 0.0855 -0.0590 -0.5642 0.0906 0.7819 0.0728 -0.1949 -0.1769 0.0022 51 FE2 3d1+ 0.0213 0.0013 0.0315 0.0877 -0.2886 0.0399 -0.0231 0.1025 -0.0068 -0.0539 52 FE2 3d2+ -0.1214 -0.0718 0.0056 0.0689 -0.2292 0.0022 -0.0752 0.2018 -0.2790 0.0132 53 FE2 3d2+ 0.1932 0.1097 -0.0144 -0.1761 0.4203 0.0889 0.1594 -0.4282 0.6017 -0.0377 54 FE2 3d2+ 0.0905 0.0764 -0.0179 0.1199 0.1340 -0.0629 -0.0314 0.0292 0.0783 0.0302 55 FE2 4f0 0.0020 -0.0037 -0.0057 0.0017 -0.0002 0.0003 0.0161 0.0053 0.0061 0.0420 56 FE2 4f1+ 0.0048 0.0046 0.0006 -0.0121 -0.0053 -0.0038 -0.0069 0.0145 0.0120 -0.0002 57 FE2 4f2+ 0.0077 0.0043 -0.0009 -0.0006 0.0032 0.0051 -0.0028 0.0105 0.0023 0.0012 58 FE2 4f3+ -0.0001 0.0014 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0.2093 -0.2667 -0.1901 0.1725 -0.0923 -0.0426 -0.0477 0.1296 0.0433 0.0934 106 N45 2py 0.0754 -0.0658 -0.1232 0.1216 0.0047 -0.1530 -0.0253 0.0461 -0.0519 -0.0188 107 N45 2pz -0.1873 0.2305 0.1964 -0.1491 0.0595 0.0564 0.0401 -0.0989 -0.0555 -0.0263 108 N45 2pz 0.0143 0.0842 -0.0490 -0.1273 0.1367 0.0996 -0.1322 -0.1328 0.0439 0.0164 109 N6 1s -0.0161 0.0587 0.0326 0.0369 -0.0193 -0.0018 -0.0138 0.0270 0.0173 -0.0195 110 N6 2px -0.0636 0.1997 0.1178 0.1765 -0.1002 -0.0490 -0.0548 0.1360 0.0426 -0.0732 111 N6 2px -0.0811 0.0302 0.0878 0.1342 -0.0445 -0.1724 -0.0340 0.0784 -0.0835 0.0567 112 N6 2pz -0.0482 0.1540 0.1070 0.1230 -0.0614 -0.0468 -0.0356 0.0965 0.0512 -0.0277 113 N6 2pz -0.0414 0.0190 0.0114 0.0829 -0.1017 -0.1020 -0.0935 0.0499 -0.0621 0.0086 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0041 -0.0020 -0.1076 0.0378 -0.0530 0.0035 0.0130 -0.0023 -0.0212 -0.1264 2 FE1 1s -0.0190 -0.0113 -0.4090 0.1303 -0.1819 0.0131 0.0525 -0.0088 -0.0897 -0.5025 3 FE1 1s 0.0246 0.0210 0.2338 -0.0153 0.0190 -0.0053 -0.0489 0.0040 0.0890 0.3251 4 FE1 1s -0.0400 -0.1077 1.2857 -0.7454 0.9791 -0.1018 0.2977 0.0463 -0.5806 0.3671 5 FE1 1s -0.3516 -0.3233 -0.3789 1.0911 -0.8510 0.5211 -1.7558 0.0301 -0.2197 -1.2471 6 FE1 1s -0.0338 -0.0378 0.0287 -0.0099 0.0507 0.0226 -0.0800 0.0087 0.0213 -0.0963 7 FE1 2px -0.0268 0.0168 0.0010 -0.0115 -0.0098 -0.0011 -0.0011 0.0308 0.0029 0.0029 8 FE1 2px -0.2687 0.1657 0.0099 -0.1140 -0.0976 -0.0184 -0.0112 0.3367 0.0302 0.0343 9 FE1 2px 0.2967 -0.1900 -0.0104 0.1342 0.1206 0.0103 0.0133 -0.4112 -0.0387 -0.0402 10 FE1 2px 0.0853 0.5908 0.1132 0.1463 0.1345 -0.1447 0.0148 0.4274 0.0237 -0.0082 11 FE1 2px -0.1451 -0.1692 -0.0555 -0.0259 -0.0730 -0.0003 -0.0173 0.0098 0.0077 0.0102 12 FE1 2pz -0.0062 -0.0115 0.0259 0.0216 -0.0330 -0.0002 0.0143 -0.0009 -0.0073 0.0353 13 FE1 2pz -0.0647 -0.1177 0.2544 0.2275 -0.3470 -0.0014 0.1463 -0.0101 -0.0742 0.3728 14 FE1 2pz 0.0573 0.1181 -0.2959 -0.2660 0.4117 0.0056 -0.2024 0.0123 0.1116 -0.4702 15 FE1 2pz 0.0774 0.0349 0.0151 -0.3042 0.3895 -0.0561 0.4802 0.0230 -0.2510 0.4481 16 FE1 2pz 0.0988 0.1002 0.0601 -0.0335 -0.1206 -0.1153 0.4809 -0.0303 0.0965 0.3321 17 FE1 3d0 0.0207 0.0101 -0.0114 0.0063 -0.0118 0.0008 -0.0277 -0.0074 0.0452 0.0121 18 FE1 3d0 -0.0695 -0.0415 0.0908 -0.0199 0.0469 0.0018 0.0346 0.0175 -0.0756 -0.0309 19 FE1 3d0 0.1392 0.1771 -0.0322 0.0765 -0.1948 -0.0663 -0.1456 0.0031 0.4006 -0.1228 20 FE1 3d1+ -0.0078 0.0755 0.0079 0.0344 0.0256 -0.0168 0.0031 -0.0936 -0.0051 -0.0098 21 FE1 3d1+ 0.1173 -0.0851 0.0095 -0.1522 -0.0658 0.0896 0.0029 0.1995 0.0077 0.0321 22 FE1 3d1+ 0.0495 -0.2818 -0.0158 -0.0603 0.0370 -0.0917 -0.0157 -0.3933 -0.0600 0.0236 23 FE1 3d2+ -0.0584 0.0066 -0.0070 0.0305 0.0239 0.0214 0.0085 -0.1754 -0.0107 -0.0151 24 FE1 3d2+ 0.0653 -0.0603 -0.0020 -0.0246 -0.0523 -0.0775 -0.0244 0.4237 0.0307 0.0310 25 FE1 3d2+ -0.1152 -0.0727 0.0003 -0.0568 0.0913 -0.0156 0.0033 -0.3306 -0.0566 0.0078 26 FE1 4f0 -0.0230 -0.0196 0.0355 -0.0532 0.0858 0.0024 -0.0967 0.0120 0.2840 -0.7536 27 FE1 4f1+ 0.0556 -0.0279 -0.0002 -0.0297 -0.0419 0.0416 0.0033 0.0482 -0.0113 0.0736 28 FE1 4f2+ -0.0301 0.0122 -0.0010 0.0182 0.0059 -0.0336 -0.0044 0.0605 0.0043 0.0038 29 FE1 4f3+ -0.0064 -0.0100 0.0285 -0.0050 0.0040 -0.0017 0.0166 0.0046 -0.0047 -0.1026 30 FE2 1s 0.0006 0.0097 -0.0866 -0.0169 0.0134 -0.0118 0.1121 -0.0022 0.0401 0.0279 31 FE2 1s 0.0046 0.0391 -0.3405 -0.0629 0.0516 -0.0437 0.4307 -0.0087 0.1383 0.1252 32 FE2 1s -0.0111 -0.0311 0.2322 0.0256 -0.0273 0.0186 -0.2426 0.0060 0.0047 -0.1433 33 FE2 1s -0.0302 -0.1419 1.0196 0.2147 -0.1309 0.1475 -0.8030 0.0291 -1.5017 0.1534 34 FE2 1s 0.3744 0.4217 -0.6872 -0.8794 0.5152 -0.5381 2.0397 -0.0687 1.0043 1.2200 35 FE2 1s 0.0322 0.0351 -0.0225 -0.0216 -0.0064 -0.0207 0.0306 -0.0065 -0.0527 0.0864 36 FE2 2px -0.0147 0.0224 0.0034 0.0086 0.0073 0.0150 0.0005 -0.0116 0.0002 0.0036 37 FE2 2px -0.1425 0.2183 0.0336 0.0924 0.0770 0.1483 0.0050 -0.1261 0.0024 0.0384 38 FE2 2px 0.1663 -0.2367 -0.0366 -0.1058 -0.0890 -0.1865 -0.0065 0.1474 -0.0037 -0.0484 39 FE2 2px -0.2753 -0.0346 -0.0261 -0.2405 -0.2063 -0.3889 -0.0916 -0.3549 -0.0242 0.0367 40 FE2 2px -0.0181 0.0284 -0.0007 0.2492 0.1569 0.1937 0.0478 0.0959 0.0226 0.0122 41 FE2 2pz -0.0023 -0.0013 -0.0062 -0.0044 0.0109 0.0045 -0.0450 0.0010 -0.0168 0.0112 42 FE2 2pz -0.0238 -0.0145 -0.0495 -0.0424 0.1081 0.0469 -0.4747 0.0108 -0.1785 0.1228 43 FE2 2pz 0.0171 0.0051 0.0951 0.0520 -0.1268 -0.0523 0.5411 -0.0118 0.2213 -0.1631 44 FE2 2pz 0.0647 0.0474 -0.2309 -0.1122 0.0594 -0.0789 0.5987 -0.0256 0.0894 0.6805 45 FE2 2pz 0.0987 0.1105 -0.1868 -0.2410 0.2220 -0.0876 0.1952 -0.0017 -0.0605 0.2673 46 FE2 3d0 -0.0588 -0.0686 0.1820 -0.0159 0.0383 0.0109 -0.1391 0.0014 0.1982 0.0988 47 FE2 3d0 0.1400 0.1564 -0.3976 0.0389 -0.1029 -0.0296 0.3274 -0.0063 -0.4932 -0.1854 48 FE2 3d0 -0.0708 -0.0774 -0.1042 0.0611 0.1076 0.0916 0.0504 0.0096 0.2108 0.2844 49 FE2 3d1+ 0.0728 0.0292 0.0025 -0.0401 -0.0287 0.0080 -0.0030 -0.0500 0.0030 0.0190 50 FE2 3d1+ -0.2060 -0.0652 -0.0100 0.2603 0.1707 0.0036 0.0205 0.1247 0.0015 -0.0451 51 FE2 3d1+ -0.2670 -0.0025 -0.0093 -0.1583 -0.0845 -0.0051 -0.0482 -0.3148 -0.0416 0.0517 52 FE2 3d2+ -0.0876 -0.0373 -0.0039 -0.0350 -0.0197 -0.0263 0.0028 0.0965 -0.0048 -0.0305 53 FE2 3d2+ 0.1582 0.0804 0.0068 0.1811 0.1102 0.0799 0.0006 -0.2228 0.0129 0.0730 54 FE2 3d2+ -0.0092 0.0470 -0.0055 0.0137 -0.0194 -0.0592 0.0363 0.2044 0.0461 -0.0375 55 FE2 4f0 -0.0045 -0.0047 0.0174 -0.0045 0.0075 0.0005 -0.0314 0.0003 0.0398 0.0114 56 FE2 4f1+ 0.0384 -0.0130 0.0006 -0.0194 -0.0119 0.0260 0.0064 0.0048 0.0053 0.0054 57 FE2 4f2+ 0.0261 -0.0208 -0.0021 -0.0348 -0.0196 0.0156 0.0019 0.0302 -0.0060 -0.0163 58 FE2 4f3+ 0.0007 -0.0013 0.0171 0.0050 -0.0118 -0.0033 0.0366 0.0013 -0.0473 -0.0205 59 H1 1s 0.1975 -0.1196 0.0875 -0.0441 -0.0087 0.0188 -0.1018 0.0228 0.1045 0.0268 60 H1 1s 0.0969 -0.0930 -0.1184 -0.0341 0.0295 0.0471 0.0253 0.0256 0.0157 -0.0480 61 H23 1s -0.1884 0.0993 0.1800 0.0308 0.0320 -0.0036 -0.1901 -0.0318 0.1962 0.0217 62 H23 1s -0.1033 0.1096 -0.2109 -0.0142 0.0584 -0.0415 0.0086 -0.0141 0.0346 -0.1625 63 O1 1s -0.1511 0.3287 -0.1572 -0.3945 -0.1165 0.2707 0.1254 -0.0461 -0.1825 -0.2430 64 O1 1s -0.0055 0.1962 -0.0845 -0.4300 -0.1898 0.3596 0.2065 -0.0864 -0.1898 -0.3471 65 O1 2px 0.1504 -0.0414 0.0010 -0.0962 -0.0399 0.0864 -0.0156 0.0131 0.0478 -0.0491 66 O1 2px -0.4203 0.1951 -0.0505 0.2851 0.1351 -0.2066 0.0545 -0.0256 -0.1752 0.1285 67 O1 2px 0.0204 0.1023 0.3176 0.0014 -0.1324 -0.0838 0.0518 -0.0640 -0.0741 0.0319 68 O1 2pz 0.0224 -0.0095 -0.0471 -0.0319 -0.0193 -0.0100 0.0519 0.0477 -0.0298 0.0395 69 O1 2pz -0.0588 -0.0256 0.0641 0.0871 0.0164 0.0387 -0.1185 -0.1843 0.0276 -0.0652 70 O1 2pz 0.1133 0.1081 -0.0048 -0.1253 -0.0029 -0.1286 0.2906 0.1553 0.2312 0.0991 71 O1 3d0 -0.1586 0.0399 0.2250 0.3071 0.0591 -0.5413 0.2787 -0.0942 -0.2791 -0.1900 72 O1 3d1+ -0.0781 -0.1001 -0.0446 -0.0361 -0.1083 -0.0534 -0.0133 -0.0695 -0.0561 0.1470 73 O1 3d2+ 0.4158 -0.3021 0.3107 0.1518 0.0108 -0.2676 -0.0556 0.0211 0.1541 -0.0287 74 O23 1s 0.0607 -0.3619 -0.4520 0.2336 0.3472 -0.2782 0.1886 0.0939 -0.3188 -0.4248 75 O23 1s -0.0784 -0.2385 -0.2849 0.3452 0.2859 -0.3888 0.3106 0.1466 -0.3032 -0.5891 76 O23 2px -0.0331 -0.0223 0.0074 -0.1014 -0.0484 0.1188 0.0214 -0.0162 -0.0578 0.0352 77 O23 2px 0.0408 0.0126 0.0357 0.2246 0.1124 -0.2288 -0.0657 0.0304 0.1958 -0.1154 78 O23 2px 0.1903 0.1006 -0.2490 -0.2658 0.0073 -0.0298 -0.0799 -0.1862 0.0248 -0.1264 79 O23 2py 0.1846 -0.0409 0.0182 -0.0407 -0.0331 0.0304 0.0369 0.0237 -0.0779 0.1153 80 O23 2py -0.5080 0.1921 0.0620 0.1928 0.0820 -0.1036 -0.1272 -0.0464 0.3031 -0.3226 81 O23 2py -0.1048 0.0977 -0.4927 -0.0543 0.1467 -0.0505 -0.1577 0.0316 0.0953 -0.1027 82 O23 2pz 0.0547 0.0956 -0.0855 0.0214 0.0202 -0.0072 0.1152 -0.0534 -0.0555 0.1013 83 O23 2pz -0.0439 -0.0924 0.1367 -0.0020 -0.1070 -0.0013 -0.2568 0.1969 0.0645 -0.1947 84 O23 2pz 0.1141 0.1210 0.0332 -0.4023 0.1917 -0.2403 0.5567 -0.1878 0.3253 0.2733 85 O23 3d2- -0.5631 0.2515 0.5690 0.1215 -0.1330 0.0037 -0.0766 0.1153 0.2840 0.0095 86 O23 3d1- -0.0751 -0.0658 0.0160 -0.0181 0.0746 0.0112 0.0021 -0.6278 0.0812 -0.2529 87 O23 3d0 0.0794 -0.1675 0.4658 -0.1435 -0.3566 0.4709 0.6199 0.1214 -0.4763 -0.2608 88 O23 3d1+ -0.0047 -0.0539 -0.0314 -0.1717 -0.1392 -0.1475 -0.0146 0.9720 0.0394 -0.1776 89 O23 3d2+ -0.1810 -0.0241 -0.3401 0.2427 0.2496 -0.4980 -0.0389 0.2805 -0.1162 0.1688 90 N12 1s 0.0419 0.0855 0.0714 -0.1045 0.1594 -0.0134 0.0264 0.0081 -0.0239 0.0089 91 N12 2px -0.0692 -0.1414 -0.1114 0.1438 -0.2344 0.0289 -0.0390 0.0196 0.0351 0.0103 92 N12 2px 0.2014 0.2980 0.2565 -0.3344 0.4660 -0.0143 0.1349 0.1850 -0.0623 0.1061 93 N12 2py -0.1242 -0.2314 -0.1906 0.2537 -0.3929 0.0527 -0.0630 -0.0479 0.0541 0.0086 94 N12 2py 0.2491 0.3979 0.4330 -0.5838 0.8743 -0.1721 0.2175 -0.0545 -0.1620 0.1774 95 N12 2pz -0.1039 -0.2082 -0.1503 0.2131 -0.3421 0.0420 -0.0462 -0.0108 0.0358 0.0105 96 N12 2pz 0.1490 0.3212 0.3277 -0.5554 0.8347 -0.0554 0.2586 0.1671 -0.2640 0.1691 97 N3 1s -0.0733 -0.1288 -0.0025 -0.0479 0.0534 0.0040 0.0062 -0.0009 -0.0090 0.0029 98 N3 2px -0.1538 -0.2380 -0.0014 -0.0805 0.0899 0.0153 0.0156 -0.0084 -0.0203 0.0027 99 N3 2px 0.2021 0.3701 -0.0359 0.1921 -0.1884 -0.0248 -0.0614 -0.0312 0.0174 -0.0736 100 N3 2pz 0.2681 0.4574 0.0123 0.1628 -0.1675 -0.0353 -0.0218 0.0037 0.0230 0.0121 101 N3 2pz -0.4740 -0.8074 0.0031 -0.3884 0.4564 0.0391 0.1199 -0.1339 -0.1710 0.1031 102 N45 1s -0.0055 0.0058 0.0235 -0.0840 -0.0774 -0.0594 -0.1421 -0.0268 -0.1410 -0.0244 103 N45 2px 0.0098 -0.0093 -0.0281 0.1228 0.1121 0.1016 0.1832 0.0276 0.1989 0.0477 104 N45 2px -0.0351 -0.0386 0.1276 -0.2844 -0.2487 -0.1256 -0.4864 -0.1748 -0.4189 -0.0747 105 N45 2py -0.0039 -0.0248 -0.0527 0.1939 0.1829 0.1564 0.3258 0.0780 0.3455 0.0674 106 N45 2py -0.0025 -0.0094 0.2123 -0.3209 -0.3360 -0.3115 -0.7637 -0.0406 -0.6600 -0.1791 107 N45 2pz -0.0177 0.0073 0.0684 -0.1538 -0.1398 -0.1199 -0.3030 -0.0491 -0.2508 -0.0363 108 N45 2pz 0.0251 -0.0167 -0.1473 0.3700 0.3711 0.2561 0.7771 0.1953 0.8148 0.2692 109 N6 1s 0.0104 -0.0043 0.0125 0.1090 0.0676 0.0838 -0.0446 0.0321 -0.0612 -0.0122 110 N6 2px 0.0215 -0.0140 0.0305 0.3020 0.1876 0.2539 -0.1101 0.0975 -0.1750 -0.0424 111 N6 2px 0.0156 0.0378 -0.1300 -0.6542 -0.4040 -0.5604 0.3170 -0.1738 0.3602 0.0924 112 N6 2pz 0.0217 -0.0119 0.0365 0.2132 0.1331 0.1807 -0.1062 0.0629 -0.1138 -0.0167 113 N6 2pz -0.0637 -0.0109 -0.0769 -0.4760 -0.2677 -0.3475 0.2460 -0.2213 0.3399 0.1508 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0289 0.0195 -0.1803 -0.0355 -0.0124 -0.1080 -0.3675 0.0231 0.0137 -0.1029 2 FE1 1s -0.1175 0.0807 -0.7714 -0.1510 -0.0527 -0.4502 -1.5947 0.1013 0.0599 -0.4512 3 FE1 1s 0.0870 -0.0617 0.6913 0.1331 0.0458 0.3365 1.4495 -0.0948 -0.0553 0.4217 4 FE1 1s -0.0017 -0.0344 -0.2300 -0.0472 -0.0161 0.4683 -0.2334 0.0000 -0.0032 0.0216 5 FE1 1s -0.0858 -0.0806 -1.2920 -0.1312 -0.0297 -0.2081 1.2228 -0.2382 0.0118 1.0108 6 FE1 1s -0.0125 0.0093 -0.0907 -0.0228 -0.0080 0.0197 0.0822 -0.0203 -0.0044 0.0834 7 FE1 2px -0.0084 0.0595 0.0146 -0.0406 -0.0202 -0.0038 0.0009 -0.0001 -0.0051 -0.0009 8 FE1 2px -0.0904 0.6752 0.1746 -0.4941 -0.2412 -0.0462 0.0096 0.0065 -0.0610 -0.0091 9 FE1 2px 0.1194 -0.8314 -0.2253 0.6369 0.3285 0.0615 -0.0133 0.0021 0.0858 0.0151 10 FE1 2px -0.0337 0.1500 0.1870 -0.5843 -0.2138 -0.0355 -0.0242 -0.2887 -0.1991 -0.1056 11 FE1 2px -0.0993 0.0287 0.0089 -0.0477 0.0255 -0.0040 0.0125 -0.0559 0.0002 -0.0122 12 FE1 2pz 0.0051 -0.0002 0.0281 0.0019 -0.0015 0.0506 -0.0298 0.0030 -0.0005 -0.0077 13 FE1 2pz 0.0559 -0.0046 0.3498 0.0255 -0.0182 0.6147 -0.3524 0.0380 -0.0053 -0.0990 14 FE1 2pz -0.0669 0.0008 -0.4557 -0.0321 0.0247 -0.8119 0.5165 -0.0549 0.0069 0.1467 15 FE1 2pz 0.0138 0.0612 0.6272 0.0846 -0.0088 0.5474 -1.3438 0.1715 0.0237 -0.6132 16 FE1 2pz 0.0369 -0.0099 0.2864 0.0448 0.0148 -0.0949 -0.2356 0.0637 0.0037 -0.2695 17 FE1 3d0 0.0037 0.0034 0.0331 0.0022 -0.0004 0.0444 -0.0277 0.0048 -0.0023 -0.0195 18 FE1 3d0 -0.0020 -0.0186 -0.1491 -0.0122 0.0001 -0.1027 0.1097 -0.0281 0.0042 0.1141 19 FE1 3d0 0.0058 0.0617 -0.0603 -0.0909 -0.0230 -0.0565 0.3728 -0.0251 -0.0251 0.0655 20 FE1 3d1+ 0.0712 -0.0587 -0.0090 0.0342 0.0177 0.0110 -0.0103 -0.0120 -0.0139 -0.0082 21 FE1 3d1+ -0.1635 0.2666 0.0344 -0.0939 -0.0891 -0.0259 0.0207 0.0701 0.0554 0.0303 22 FE1 3d1+ 0.0776 0.1185 -0.0071 0.1060 0.0703 0.0727 -0.0917 0.1111 0.0170 -0.0056 23 FE1 3d2+ 0.1251 0.0985 0.0124 -0.0448 0.0015 -0.0025 -0.0037 -0.0031 0.0028 -0.0039 24 FE1 3d2+ -0.3082 -0.3219 -0.0389 0.1199 0.0226 0.0038 0.0173 -0.0165 -0.0208 0.0059 25 FE1 3d2+ 0.1419 0.0969 0.0103 0.0159 -0.0227 0.0317 -0.0531 -0.0848 -0.0148 -0.0516 26 FE1 4f0 -0.0830 0.0364 0.3888 0.1260 0.0489 0.3019 0.0316 0.0222 -0.0046 -0.0934 27 FE1 4f1+ -0.0441 0.5826 -0.1958 0.5849 0.4570 0.0511 0.0162 -0.1221 -0.0591 -0.0403 28 FE1 4f2+ -0.0766 -0.2519 -0.0185 0.0690 0.0094 0.0185 -0.0270 -0.3476 -0.1856 -0.1432 29 FE1 4f3+ -0.0206 0.0170 -0.1058 -0.0234 -0.0096 -0.0741 -0.2278 -0.0397 -0.0085 0.1759 30 FE2 1s 0.0024 -0.0053 0.1594 0.0544 0.0245 -0.1889 0.0926 0.0110 0.0136 -0.0718 31 FE2 1s 0.0104 -0.0218 0.6602 0.2240 0.1011 -0.7897 0.3994 0.0500 0.0588 -0.3191 32 FE2 1s -0.0112 0.0166 -0.5158 -0.1680 -0.0763 0.6182 -0.3653 -0.0553 -0.0532 0.3208 33 FE2 1s -0.0114 -0.0121 -0.2120 -0.1133 -0.0531 0.5930 -0.0113 0.0316 0.0043 -0.1037 34 FE2 1s 0.1048 0.0745 1.3484 0.1787 0.0571 -0.2485 -1.0744 0.2540 0.0005 -1.0999 35 FE2 1s 0.0102 -0.0046 0.1134 0.0244 0.0050 0.0450 -0.1261 0.0207 0.0034 -0.0786 36 FE2 2px -0.0201 0.0178 -0.0035 0.0382 -0.0569 -0.0006 0.0013 0.0388 0.0120 0.0111 37 FE2 2px -0.2203 0.1947 -0.0402 0.4441 -0.6711 -0.0078 0.0152 0.4620 0.1431 0.1327 38 FE2 2px 0.2747 -0.2463 0.0495 -0.5471 0.8228 0.0095 -0.0192 -0.6122 -0.1903 -0.1751 39 FE2 2px -0.2686 -0.0045 -0.0662 0.3458 -0.1639 0.0176 0.0056 0.6578 0.1923 0.1844 40 FE2 2px -0.0573 -0.0158 -0.0138 0.0671 -0.0005 0.0037 -0.0008 0.0133 0.0004 0.0032 41 FE2 2pz 0.0035 -0.0010 0.0284 0.0100 0.0045 -0.0540 -0.0097 0.0043 0.0032 -0.0237 42 FE2 2pz 0.0396 -0.0123 0.3310 0.1176 0.0535 -0.6309 -0.1128 0.0493 0.0378 -0.2758 43 FE2 2pz -0.0481 0.0134 -0.4025 -0.1399 -0.0644 0.7862 0.1618 -0.0717 -0.0480 0.3839 44 FE2 2pz 0.0730 -0.0057 0.3190 0.0415 -0.0008 -0.1663 -0.6733 0.1910 0.0297 -0.7334 45 FE2 2pz 0.0228 0.0247 0.3985 0.0509 0.0096 0.1311 -0.3993 0.0697 0.0023 -0.2892 46 FE2 3d0 0.0351 -0.0065 -0.0618 -0.0115 -0.0040 -0.0147 -0.0163 -0.0129 0.0010 0.0481 47 FE2 3d0 -0.0800 0.0174 0.1862 0.0294 0.0068 0.0895 -0.0048 0.0424 -0.0030 -0.1522 48 FE2 3d0 0.0715 -0.0213 -0.0100 -0.0020 0.0000 0.0856 -0.2723 0.0370 0.0139 -0.1622 49 FE2 3d1+ -0.1300 0.0281 0.0009 0.0414 -0.0648 0.0007 0.0013 0.0087 -0.0166 0.0009 50 FE2 3d1+ 0.3023 -0.1322 -0.0033 -0.1431 0.2757 -0.0018 -0.0027 -0.0415 0.0299 -0.0074 51 FE2 3d1+ -0.2807 0.0075 -0.0041 0.0690 0.1168 0.0400 -0.0416 0.1199 -0.0134 0.0123 52 FE2 3d2+ 0.2304 0.0022 -0.0176 0.0599 -0.0711 -0.0008 0.0014 0.0425 0.0482 0.0150 53 FE2 3d2+ -0.5558 -0.0482 0.0442 -0.1750 0.2509 0.0051 -0.0083 -0.1255 -0.1353 -0.0449 54 FE2 3d2+ 0.2964 0.0576 -0.0454 0.0954 -0.0696 -0.0333 0.0457 0.1426 0.1366 0.0646 55 FE2 4f0 0.0028 -0.0053 -0.3148 -0.0998 -0.0229 0.1245 0.4741 -0.0242 -0.0400 0.0920 56 FE2 4f1+ -0.0445 0.0701 -0.0024 0.0590 -0.2823 0.0251 0.0222 -0.6464 0.6657 -0.1122 57 FE2 4f2+ 0.1280 0.0532 -0.0050 0.1648 -0.4353 -0.0263 -0.0024 -0.3867 -0.6801 -0.1302 58 FE2 4f3+ -0.0033 -0.0046 0.2387 0.0737 0.0418 -0.1332 -0.1853 -0.2345 -0.0546 0.8584 59 H1 1s -0.0694 0.0390 0.0180 -0.0135 -0.0540 -0.0335 -0.0160 0.0307 0.0005 0.0139 60 H1 1s -0.0532 0.0852 0.0420 0.1170 0.0256 0.0881 -0.0905 -0.0995 0.0374 -0.0124 61 H23 1s 0.0947 -0.0412 -0.0035 0.0304 0.0600 -0.0493 -0.0409 -0.0371 0.0025 0.0028 62 H23 1s 0.0234 -0.0534 0.1577 -0.0708 -0.0166 0.0944 -0.1180 0.0919 -0.0408 0.0602 63 O1 1s 0.1745 0.3565 0.0691 0.0397 -0.2618 -0.2793 -0.0177 0.1094 0.0569 0.0234 64 O1 1s 0.2945 0.4666 0.1179 0.0728 -0.3067 -0.2884 -0.0651 0.0921 0.0575 0.0809 65 O1 2px -0.0217 0.1058 0.0359 0.0265 -0.0885 -0.1111 -0.0370 0.0319 0.0193 -0.0005 66 O1 2px 0.0699 -0.3698 -0.1242 -0.1112 0.2671 0.1869 0.1457 -0.0581 -0.0668 -0.0553 67 O1 2px 0.1222 -0.1242 -0.0801 -0.0737 0.0623 0.0008 0.0954 -0.0223 -0.0518 0.0225 68 O1 2pz 0.0276 -0.0509 0.1154 0.0628 -0.0571 0.0072 -0.0086 -0.0172 0.0009 -0.0455 69 O1 2pz -0.0742 0.1477 -0.2035 -0.1162 0.1662 -0.0125 0.0143 0.1235 0.0423 0.0813 70 O1 2pz 0.0481 -0.0616 0.1111 0.1905 -0.0797 -0.0944 0.0766 0.1566 0.0514 0.0092 71 O1 3d0 0.2851 0.1269 -0.0280 0.0647 -0.0242 -0.1150 0.0815 -0.0170 0.0495 -0.0547 72 O1 3d1+ 0.0063 -0.2830 0.2288 0.4531 -0.1737 0.0043 0.1270 0.1217 0.0578 -0.0110 73 O1 3d2+ -0.0484 0.1771 0.0426 -0.0249 -0.1855 -0.2260 -0.0298 0.1302 0.0198 -0.0204 74 O23 1s -0.2943 -0.2902 0.0604 0.0182 0.3064 -0.5210 -0.0436 -0.1281 -0.0376 -0.0484 75 O23 1s -0.4535 -0.3640 0.1658 0.0109 0.3588 -0.5392 -0.1323 -0.1544 -0.0503 0.0631 76 O23 2px 0.1331 0.0924 -0.0101 -0.0419 -0.1139 0.0984 0.0444 0.0717 0.0186 0.0284 77 O23 2px -0.2593 -0.2482 0.0636 0.1049 0.2904 -0.1549 -0.1655 -0.1785 -0.0461 -0.0120 78 O23 2px 0.4716 0.0207 0.0540 0.0859 0.0127 -0.0117 -0.0903 0.0050 0.0255 -0.0213 79 O23 2py -0.0829 0.0559 -0.0407 -0.0006 -0.0647 0.1952 0.0554 -0.0013 -0.0035 0.0116 80 O23 2py 0.1856 -0.2333 0.1785 -0.0289 0.2053 -0.3345 -0.2282 -0.0119 -0.0305 0.0698 81 O23 2py -0.1708 -0.1301 0.1546 -0.0166 0.0945 -0.0027 -0.1672 -0.0017 -0.0507 -0.0489 82 O23 2pz -0.0138 0.0306 0.2453 0.0329 0.0941 0.0254 -0.0313 0.0424 0.0040 -0.0760 83 O23 2pz 0.0476 -0.0938 -0.4188 -0.0710 -0.2440 -0.0546 0.0614 -0.1460 -0.0486 0.0615 84 O23 2pz -0.0454 0.1405 0.4087 -0.1766 0.0978 -0.0733 -0.0481 -0.1330 -0.0883 -0.1984 85 O23 3d2- -0.4302 -0.1822 -0.0239 0.1148 0.2028 -0.3328 -0.0845 -0.1300 -0.0387 -0.1306 86 O23 3d1- -0.2200 -0.0923 -0.5805 0.0594 -0.2188 0.0344 -0.2247 -0.0083 -0.0302 0.0792 87 O23 3d0 -0.4050 -0.1187 -0.0042 -0.0552 0.0409 -0.2452 0.1678 0.0498 -0.0394 -0.0963 88 O23 3d1+ 0.2199 -0.3018 -0.4183 0.3169 -0.1391 0.0449 -0.1429 0.2069 0.1448 0.1099 89 O23 3d2+ -0.8451 0.0562 0.0099 0.0083 -0.0908 0.1939 0.0635 -0.0224 -0.0940 0.0562 90 N12 1s -0.0010 -0.0277 -0.0136 0.0195 0.0091 -0.0020 0.0135 -0.0046 0.0020 0.0029 91 N12 2px -0.0216 0.0645 0.0318 -0.0516 -0.0295 0.0138 -0.0445 0.0040 -0.0072 -0.0187 92 N12 2px -0.0691 -0.0508 0.0377 -0.0151 0.0258 0.0983 -0.1360 0.0033 0.0003 -0.0653 93 N12 2py 0.0287 0.1015 0.0469 -0.0693 -0.0316 0.0285 -0.0810 0.0142 -0.0015 -0.0303 94 N12 2py 0.0586 0.0439 0.0942 -0.0292 -0.0334 0.2099 -0.2969 0.0198 -0.0160 -0.1422 95 N12 2pz -0.0007 0.0858 0.0372 -0.0528 -0.0290 0.0435 -0.1034 0.0151 0.0003 -0.0316 96 N12 2pz -0.0180 -0.0241 0.0785 0.0100 -0.0071 0.1308 -0.2976 -0.0018 -0.0005 -0.0791 97 N3 1s -0.0040 0.0236 -0.0005 -0.0137 -0.0052 -0.0074 0.0148 0.0025 -0.0011 0.0044 98 N3 2px 0.0011 0.0403 0.0048 -0.0365 -0.0159 -0.0048 0.0109 -0.0028 -0.0063 0.0031 99 N3 2px 0.0266 -0.0072 -0.0145 -0.0482 -0.0197 -0.0699 0.0783 -0.0375 -0.0187 0.0428 100 N3 2pz 0.0116 -0.1334 -0.0116 0.0893 0.0392 0.0489 -0.0844 0.0011 0.0066 -0.0271 101 N3 2pz -0.0210 0.0231 0.0143 0.0597 0.0223 0.0681 -0.1287 0.0316 0.0179 -0.0281 102 N45 1s -0.0144 -0.0023 0.0017 -0.0115 0.0177 0.0172 -0.0008 -0.0053 -0.0008 -0.0090 103 N45 2px -0.0219 0.0137 -0.0156 0.0333 -0.0524 -0.0186 0.0114 0.0392 0.0105 0.0233 104 N45 2px -0.1904 -0.0342 -0.0418 -0.0119 0.0329 0.1390 0.0395 -0.0369 -0.0253 0.0342 105 N45 2py 0.0754 0.0149 -0.0285 0.0493 -0.0739 -0.0318 0.0173 0.0369 0.0136 0.0312 106 N45 2py 0.0458 0.0213 -0.0892 0.0014 -0.0697 0.2001 0.1095 0.0740 0.0439 0.1137 107 N45 2pz -0.0142 -0.0171 0.0052 -0.0393 0.0588 0.0067 -0.0225 -0.0231 -0.0075 -0.0278 108 N45 2pz 0.1673 -0.0184 0.0271 -0.0148 0.0136 -0.1631 -0.1090 -0.0372 -0.0195 -0.0959 109 N6 1s 0.0093 0.0044 0.0009 0.0073 -0.0174 0.0064 -0.0006 0.0069 0.0016 -0.0022 110 N6 2px 0.0365 0.0258 0.0072 0.0580 -0.0858 0.0148 -0.0090 0.0560 0.0170 0.0037 111 N6 2px -0.0319 -0.0048 0.0325 0.0502 -0.0319 -0.1210 -0.0462 0.0921 0.0270 -0.0186 112 N6 2pz 0.0112 0.0206 -0.0007 0.0340 -0.0586 0.0009 -0.0094 0.0281 0.0094 -0.0033 113 N6 2pz -0.0941 -0.0028 0.0102 0.0403 -0.0030 -0.0592 -0.0658 0.0674 0.0224 -0.0305 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2389 0.0324 -0.1632 0.0928 -0.0044 0.0057 -0.0306 0.0024 -0.1297 -0.0623 2 FE1 1s -1.0657 0.1440 -0.7227 0.4196 -0.0303 0.0323 -0.1835 0.0128 -0.7079 -0.3389 3 FE1 1s 1.0720 -0.1425 0.6977 -0.4302 0.0791 -0.0599 0.3844 -0.0182 1.0301 0.4691 4 FE1 1s -0.6489 0.0844 -0.4295 0.4931 -0.1871 0.1514 -1.4846 0.2270 -1.4490 -0.9724 5 FE1 1s -0.0242 -0.0638 0.9817 1.9304 -1.2764 0.4518 -2.3879 -0.4720 -2.0992 -0.0221 6 FE1 1s -0.0096 0.0112 0.0561 0.1706 0.0379 -0.0171 -0.0274 -0.0017 0.0204 -0.0419 7 FE1 2px 0.0030 0.0199 0.0004 0.0002 0.0102 0.0062 -0.0032 -0.0061 -0.0026 0.0032 8 FE1 2px 0.0354 0.2410 0.0043 0.0032 0.1313 0.0810 -0.0714 -0.1037 -0.0706 0.0837 9 FE1 2px -0.0517 -0.3378 -0.0074 -0.0037 -0.2683 -0.1465 0.1446 0.1843 0.1519 -0.1380 10 FE1 2px 0.0904 0.4194 0.0190 -0.0046 1.4270 0.3476 -0.6574 0.0144 -0.9621 0.1038 11 FE1 2px -0.0111 -0.0262 0.0025 -0.0037 -0.1197 0.1433 -0.0685 -0.1444 -0.0973 0.2139 12 FE1 2pz -0.0020 -0.0009 -0.0183 -0.0037 0.0007 -0.0003 0.0001 0.0010 0.0058 0.0014 13 FE1 2pz -0.0329 -0.0102 -0.2290 -0.0479 0.0078 -0.0036 0.0066 0.0211 0.1016 0.0122 14 FE1 2pz 0.0344 0.0154 0.3333 0.0856 -0.0292 0.0133 -0.0554 -0.0390 -0.2576 -0.0481 15 FE1 2pz 0.0751 -0.0291 -0.7420 -0.7006 0.3877 -0.2043 1.5996 0.0323 1.8388 0.7195 16 FE1 2pz 0.0443 -0.0074 -0.2113 -0.6624 0.1179 -0.0397 0.3460 0.1017 0.3440 0.0941 17 FE1 3d0 0.0032 0.0024 -0.0444 -0.0297 0.0506 -0.0209 0.1086 0.0024 0.0940 0.0203 18 FE1 3d0 -0.0226 -0.0072 0.1623 0.1701 -0.1955 0.0864 -0.5145 -0.0055 -0.4361 -0.1293 19 FE1 3d0 0.0025 0.0579 0.2074 0.0336 0.4362 -0.1445 0.5812 0.0012 0.3066 -0.0170 20 FE1 3d1+ 0.0082 0.0227 -0.0047 -0.0016 0.1979 -0.0237 -0.0497 0.0165 -0.0596 0.0095 21 FE1 3d1+ -0.0299 -0.0616 0.0041 0.0062 -0.8053 0.1266 0.2345 -0.2069 0.3132 0.0487 22 FE1 3d1+ -0.0397 -0.0236 -0.0710 0.0212 0.2375 -0.2080 0.0849 0.0558 0.2191 0.2496 23 FE1 3d2+ 0.0013 0.0405 -0.0055 0.0050 -0.1554 0.0136 0.0144 0.0099 -0.0039 0.0467 24 FE1 3d2+ 0.0057 -0.1042 0.0230 -0.0181 0.6243 -0.0940 -0.0860 0.0359 -0.0413 -0.2325 25 FE1 3d2+ -0.0460 0.0693 -0.0610 0.0408 -0.7555 0.7853 -0.1579 -0.0810 -0.4374 0.7592 26 FE1 4f0 -0.0484 -0.0016 -0.0807 -0.1112 -0.0199 0.0076 -0.0272 0.0037 -0.0123 0.0134 27 FE1 4f1+ 0.0227 0.0720 0.0093 -0.0052 0.0822 -0.0125 -0.0174 0.0712 -0.0334 -0.0557 28 FE1 4f2+ 0.1530 0.8215 -0.0004 0.0168 -0.1418 -0.0170 0.0333 -0.0387 0.0646 0.0089 29 FE1 4f3+ 0.8086 -0.1435 -0.4338 -0.0494 -0.0330 0.0119 -0.0443 -0.0039 -0.0762 -0.0149 30 FE2 1s -0.0104 -0.0033 -0.1830 0.3908 0.0280 -0.0133 0.1515 -0.0077 0.0650 0.0708 31 FE2 1s -0.0408 -0.0149 -0.7989 1.7248 0.1346 -0.0659 0.7839 -0.0370 0.3651 0.3882 32 FE2 1s 0.0188 0.0168 0.7444 -1.6463 -0.1581 0.0801 -0.9640 0.0290 -0.5995 -0.5617 33 FE2 1s 0.1357 -0.0466 -0.3633 0.8628 0.0671 -0.0486 1.0072 0.1005 1.3916 1.0176 34 FE2 1s 0.0706 0.0502 -0.7625 -2.4324 1.1142 -0.4084 1.9890 0.3457 2.0455 0.2214 35 FE2 1s 0.0082 -0.0097 -0.0771 -0.0947 0.0007 0.0036 0.1202 0.0086 -0.0035 -0.0017 36 FE2 2px 0.0022 0.0183 -0.0010 -0.0002 -0.0098 -0.0122 0.0015 -0.0023 0.0029 -0.0004 37 FE2 2px 0.0274 0.2253 -0.0113 -0.0029 -0.1265 -0.2162 0.0176 -0.0478 0.0342 -0.0181 38 FE2 2px -0.0351 -0.2913 0.0150 0.0027 0.2155 0.4013 -0.0399 0.0443 -0.0723 0.0608 39 FE2 2px 0.0216 0.1370 -0.0084 0.0044 -0.4573 -1.7357 0.2982 0.9054 0.3538 -0.7313 40 FE2 2px 0.0013 -0.0184 0.0013 -0.0069 -0.0083 -0.0447 0.0696 -0.1236 0.0773 -0.0574 41 FE2 2pz -0.0053 0.0011 -0.0128 -0.0453 0.0018 -0.0009 0.0070 -0.0004 0.0018 0.0020 42 FE2 2pz -0.0652 0.0134 -0.1555 -0.5616 0.0204 -0.0116 0.1289 -0.0090 0.0250 0.0389 43 FE2 2pz 0.0807 -0.0175 0.2047 0.7931 -0.0430 0.0241 -0.2595 0.0123 -0.1038 -0.1056 44 FE2 2pz 0.0848 -0.0142 -0.3760 -1.7384 0.2180 -0.1417 0.9942 0.1223 1.7813 0.9440 45 FE2 2pz 0.0271 0.0016 -0.2473 -0.3617 0.3055 -0.1096 0.6392 0.0769 0.4758 -0.0082 46 FE2 3d0 -0.0038 0.0010 0.0520 0.0835 -0.0108 0.0062 -0.0160 -0.0131 -0.1055 -0.0404 47 FE2 3d0 0.0302 -0.0063 -0.1838 -0.2590 0.0575 -0.0295 0.1004 0.0587 0.5098 0.1854 48 FE2 3d0 -0.0227 -0.0093 0.0998 -0.3000 -0.1061 0.0044 0.2220 -0.1653 -0.5447 0.1302 49 FE2 3d1+ -0.0004 0.0063 -0.0020 -0.0004 0.0251 0.2443 0.0141 -0.0534 0.0207 0.0033 50 FE2 3d1+ 0.0007 -0.0474 0.0083 -0.0005 -0.0584 -0.9817 -0.0478 0.3807 -0.1010 -0.1045 51 FE2 3d1+ -0.0362 -0.0590 -0.0473 0.0175 -0.1774 0.4595 0.2432 0.3824 0.3871 -0.5832 52 FE2 3d2+ 0.0080 0.0488 0.0005 0.0013 0.0452 0.1186 0.0114 0.0141 0.0081 0.0354 53 FE2 3d2+ -0.0241 -0.1508 -0.0030 -0.0029 -0.1275 -0.5089 -0.0444 0.0494 -0.0448 -0.1851 54 FE2 3d2+ 0.0237 0.0542 0.0327 -0.0137 -0.1911 0.2666 0.2667 0.3818 0.2066 0.3243 55 FE2 4f0 -0.2830 0.0689 -0.6985 -0.2166 0.0219 -0.0085 0.0400 -0.0056 0.0041 -0.0041 56 FE2 4f1+ -0.0207 -0.1155 -0.0079 -0.0145 -0.0014 -0.0646 0.0049 0.0881 -0.0049 -0.0565 57 FE2 4f2+ -0.0526 -0.3139 0.0093 0.0062 -0.0395 -0.1009 0.0116 0.0868 -0.0002 -0.0269 58 FE2 4f3+ -0.2431 0.0793 -0.0361 -0.0521 0.0081 -0.0038 0.0190 0.0017 0.0427 0.0274 59 H1 1s 0.0039 0.0272 -0.0039 0.0093 -0.0427 -0.0158 0.4648 -0.8502 -0.2435 -0.5902 60 H1 1s 0.0060 -0.1025 -0.0037 0.0340 0.1477 -0.3115 0.1688 -0.8044 0.0416 1.3362 61 H23 1s 0.0014 -0.0267 -0.0068 0.0145 0.0934 -0.0186 1.0527 0.6050 -0.9318 0.4951 62 H23 1s 0.0863 0.0866 0.0321 0.0873 -0.0691 0.2493 0.6662 0.6555 0.0429 -1.3942 63 O1 1s 0.0093 0.0990 -0.0296 0.0205 -0.3315 0.5934 0.0942 -0.0272 0.4255 -0.1215 64 O1 1s 0.0519 0.0342 -0.0325 0.0444 -0.4973 0.9335 0.2084 -0.0631 0.8130 -0.3717 65 O1 2px -0.0047 0.0262 -0.0310 0.0239 0.0018 0.0141 0.1543 -0.3772 0.0213 0.2340 66 O1 2px -0.0263 -0.0221 0.0675 -0.0873 0.2308 -0.2865 -0.7138 1.5044 -0.1325 -0.6374 67 O1 2px 0.0243 -0.0348 0.0505 -0.1127 0.3750 -0.2690 0.0092 0.3865 0.0804 -0.4256 68 O1 2pz -0.0093 0.0242 -0.0574 -0.0608 0.1183 0.1677 -0.1093 -0.1257 -0.2427 -0.0278 69 O1 2pz 0.0492 -0.1037 0.0803 0.1054 -0.5471 -0.6881 0.5214 0.4050 0.9507 0.1067 70 O1 2pz 0.0332 0.0354 0.0155 -0.2498 0.1123 -0.6610 0.6515 0.0441 0.5025 -0.3620 71 O1 3d0 -0.0167 0.0055 0.0351 -0.0771 -0.0569 0.0546 0.1538 -0.3602 -0.0437 -0.1006 72 O1 3d1+ 0.0329 0.0217 -0.1207 0.0117 0.3921 0.3248 -0.1645 -0.0290 -0.1746 -0.0364 73 O1 3d2+ -0.0384 0.1200 -0.0650 0.0714 -0.1392 0.2391 -0.2253 0.4765 0.1765 0.1437 74 O23 1s 0.0230 -0.0636 -0.0288 0.0236 0.5729 -0.6679 -0.4223 0.1166 0.1707 -0.0521 75 O23 1s 0.1591 -0.0068 -0.0211 0.0670 0.9118 -1.0640 -0.7158 0.2278 0.2745 0.0119 76 O23 2px 0.0245 0.1017 0.0278 -0.0144 0.0856 -0.1040 -0.2098 -0.0650 0.1188 -0.0760 77 O23 2px -0.0004 -0.2318 -0.0552 0.0651 -0.1125 0.1616 0.7709 0.3059 -0.4408 0.2080 78 O23 2px -0.0233 -0.0519 -0.0511 0.1414 -0.2328 0.4097 0.0945 0.3702 0.1289 0.0933 79 O23 2py -0.0048 -0.0343 0.0400 -0.0449 -0.1198 0.1158 -0.2736 -0.3166 0.1166 0.3989 80 O23 2py 0.1234 0.0947 -0.0655 0.1482 0.5955 -0.5708 1.0909 1.2180 -0.6057 -1.2378 81 O23 2py -0.0050 -0.0322 -0.0572 0.1812 0.4574 -0.5122 -0.0317 0.1036 -0.0571 -0.5648 82 O23 2pz -0.0413 -0.0309 -0.1288 -0.1180 -0.1888 -0.1309 -0.0028 0.0923 -0.1952 -0.0935 83 O23 2pz 0.1910 0.1002 0.2085 0.1923 0.8195 0.5476 0.1928 -0.3098 0.7535 0.5004 84 O23 2pz -0.0530 0.0460 -0.1352 -0.4242 0.7325 0.3956 0.7791 0.1179 0.4228 0.4034 85 O23 3d2- -0.1332 -0.2373 -0.1180 0.1118 0.0396 -0.1040 -0.5453 -0.3547 0.4264 -0.0777 86 O23 3d1- -0.0138 0.0767 0.2128 -0.0462 0.5101 0.3327 0.1158 -0.0485 0.1264 0.1748 87 O23 3d0 -0.0287 0.0068 0.0827 -0.1568 0.0483 -0.0603 0.2963 0.2660 -0.3636 0.1089 88 O23 3d1+ -0.0384 -0.0480 0.1036 -0.0184 0.0065 0.0132 0.1129 0.0099 0.1213 0.0744 89 O23 3d2+ 0.0166 -0.1955 0.0715 -0.0676 -0.1269 0.2468 0.3705 0.0826 -0.1392 0.1138 90 N12 1s -0.0062 -0.0090 0.0061 0.0080 -0.0225 0.0183 -0.0163 0.0004 -0.0014 0.0142 91 N12 2px -0.0142 0.0334 -0.0345 -0.0064 0.0448 0.0239 -0.1566 -0.0095 -0.2712 0.1143 92 N12 2px -0.0601 -0.0292 -0.0784 -0.0281 0.0514 -0.1195 0.1347 0.0474 0.1355 -0.1350 93 N12 2py -0.0279 0.0372 -0.0617 -0.0117 0.0373 -0.0339 -0.0983 -0.0006 -0.0738 -0.1590 94 N12 2py -0.1275 0.0695 -0.1915 -0.0202 0.0700 0.1331 0.1217 0.0391 0.0627 0.1576 95 N12 2pz -0.0229 0.0263 -0.0553 -0.0086 0.0517 -0.0339 0.1984 -0.0478 0.2330 0.1185 96 N12 2pz -0.0896 0.0305 -0.1662 0.0321 0.0251 0.0730 -0.0719 0.0334 -0.0076 -0.0884 97 N3 1s 0.0006 0.0087 0.0067 0.0038 0.0054 -0.0111 -0.0254 -0.0067 -0.0141 -0.0011 98 N3 2px 0.0094 0.0254 0.0139 0.0032 0.1333 -0.0606 0.0718 0.0702 0.1003 -0.1513 99 N3 2px 0.0464 0.0198 0.0676 0.0328 -0.0548 0.0904 -0.0831 0.0464 -0.1393 -0.0455 100 N3 2pz -0.0362 -0.0503 -0.0503 -0.0072 -0.0798 0.0325 0.0540 0.0577 0.0097 -0.0564 101 N3 2pz -0.0700 -0.0203 -0.0870 0.0277 -0.0783 -0.0655 -0.0927 -0.0083 0.0005 -0.0266 102 N45 1s -0.0017 -0.0067 -0.0066 0.0130 -0.0115 0.0156 0.0062 0.0073 0.0088 0.0171 103 N45 2px 0.0051 0.0201 0.0024 0.0344 -0.0043 -0.0999 0.0270 0.1203 0.0709 0.0546 104 N45 2px -0.0159 -0.0366 -0.0024 0.3108 0.0203 0.1948 0.0138 0.0090 -0.0620 -0.2001 105 N45 2py 0.0082 0.0301 0.0044 0.0610 0.0136 -0.0434 -0.0254 -0.0695 0.0511 -0.0242 106 N45 2py 0.0086 0.0396 0.0355 0.5262 -0.1146 -0.0638 0.0454 0.1100 -0.2469 0.0847 107 N45 2pz -0.0064 -0.0210 -0.0018 -0.0670 -0.0053 0.0326 0.0230 0.1122 0.1590 -0.0100 108 N45 2pz -0.0181 0.0004 0.1014 -0.5184 0.1063 0.0000 0.0111 -0.1317 -0.2800 0.0736 109 N6 1s 0.0014 0.0061 -0.0033 0.0051 0.0132 -0.0114 -0.0045 -0.0060 0.0041 -0.0089 110 N6 2px 0.0034 0.0355 -0.0045 -0.0359 0.0073 -0.0772 -0.0178 -0.0113 -0.0525 -0.0769 111 N6 2px 0.0097 0.0295 0.0003 -0.3072 0.0009 -0.0058 0.0807 0.1874 0.2147 -0.0347 112 N6 2pz 0.0021 0.0214 -0.0028 -0.0335 0.0053 -0.0337 -0.0220 -0.0943 0.0383 0.1290 113 N6 2pz -0.0191 0.0129 0.0321 -0.2377 -0.1338 -0.0190 0.0574 0.0517 -0.0660 -0.0343 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0602 -0.0266 0.0516 -0.1599 -0.0396 -0.0363 0.0230 0.0576 0.1327 0.0547 2 FE1 1s 0.3293 -0.1455 0.2970 -0.8854 -0.2256 -0.2187 0.1346 0.3464 0.8119 0.3398 3 FE1 1s -0.4659 0.1950 -0.4990 1.1881 0.3249 0.3844 -0.1936 -0.5345 -1.2258 -0.5620 4 FE1 1s 0.7451 -0.5357 1.3009 -3.0216 -0.9471 -1.2083 0.7733 1.5699 4.5421 1.1260 5 FE1 1s 1.2985 0.5754 -0.2955 -2.5343 1.6506 -0.4239 -1.5836 -1.0713 0.2763 -1.3997 6 FE1 1s 0.1199 0.0217 -0.1297 -0.5043 0.0324 -0.1764 -0.0570 0.0410 0.0706 0.0395 7 FE1 2px -0.0005 -0.0010 0.0000 0.0000 -0.0012 0.0003 0.0033 -0.0004 -0.0007 0.0051 8 FE1 2px -0.0201 0.0541 0.0217 -0.0024 0.0234 0.0334 0.0281 0.0053 -0.0024 -0.1257 9 FE1 2px 0.0803 -0.0871 -0.0225 0.0041 -0.0443 -0.0666 -0.0580 0.0112 0.0056 0.2435 10 FE1 2px -1.1826 -0.0148 -0.3927 0.0045 -0.1468 0.2284 -0.2305 -0.3627 0.0086 -1.1024 11 FE1 2px 0.0529 0.1910 0.0925 0.0176 0.0371 0.0960 -0.2596 0.0314 0.0484 -0.5436 12 FE1 2pz -0.0027 0.0001 -0.0002 0.0031 0.0004 0.0011 -0.0006 0.0000 0.0034 0.0012 13 FE1 2pz -0.0507 -0.0109 0.0010 0.1229 -0.0211 -0.0251 0.0185 -0.0241 -0.0245 -0.0464 14 FE1 2pz 0.1269 0.0146 0.0310 -0.2643 0.0278 0.0006 -0.0311 0.0692 0.0794 0.1283 15 FE1 2pz -1.2482 0.0129 -0.4213 1.8318 0.1904 1.0179 -0.0568 -0.6931 -1.2306 -1.0322 16 FE1 2pz -0.5444 -0.2101 0.5207 0.8070 -0.3569 0.5061 0.3613 0.2260 0.0993 0.1488 17 FE1 3d0 -0.0279 0.0030 -0.0583 0.0128 -0.0017 0.0111 0.0054 0.0005 -0.0007 -0.0017 18 FE1 3d0 0.2005 -0.0003 0.1688 -0.1240 -0.0079 -0.0807 -0.0107 0.0117 0.0245 0.0218 19 FE1 3d0 0.2573 0.0665 -0.3669 -0.7681 -0.0309 -0.7141 -0.0305 0.3276 0.0797 0.6885 20 FE1 3d1+ -0.0804 0.0335 -0.0269 -0.0050 0.0784 -0.0035 -0.0456 -0.0281 0.0176 0.0347 21 FE1 3d1+ 0.4534 -0.1324 0.1488 0.0135 -0.2965 0.0095 0.3017 0.1327 -0.0742 -0.1900 22 FE1 3d1+ 0.2768 0.3074 0.0036 -0.0870 1.0824 -0.2339 -0.2990 0.5205 0.1218 0.5320 23 FE1 3d2+ -0.0293 -0.0026 -0.0412 -0.0112 0.0376 -0.0157 0.0516 0.0034 0.0034 -0.0231 24 FE1 3d2+ 0.0135 0.0156 0.1241 0.0508 -0.1660 0.0631 -0.2611 -0.0372 -0.0109 0.1341 25 FE1 3d2+ -0.7428 0.0986 -0.5424 -0.1985 0.7964 -0.1010 0.3748 0.0685 0.0596 -0.2388 26 FE1 4f0 -0.0472 -0.0165 0.0926 0.0351 -0.0087 0.0192 0.0073 0.0146 0.0412 0.0184 27 FE1 4f1+ -0.0559 -0.0015 -0.0083 0.0039 -0.0188 0.0099 -0.0082 -0.0161 -0.0048 -0.0166 28 FE1 4f2+ 0.1043 -0.0206 0.0420 0.0041 0.0088 -0.0013 -0.0025 0.0038 0.0042 -0.0111 29 FE1 4f3+ 0.0200 -0.0029 0.0433 -0.0037 -0.0042 -0.0135 -0.0021 0.0121 0.0045 0.0285 30 FE2 1s -0.1546 -0.0269 0.1357 0.1544 -0.0042 0.0848 0.0141 0.0129 0.1157 0.0000 31 FE2 1s -0.8509 -0.1508 0.7590 0.8603 -0.0228 0.4660 0.0811 0.0777 0.7133 -0.0012 32 FE2 1s 1.2391 0.2305 -1.1410 -1.1964 0.0266 -0.5668 -0.1124 -0.1170 -1.0547 0.0116 33 FE2 1s -2.5799 -0.5509 2.5151 2.9068 -0.3810 1.2193 0.5979 0.5620 3.7664 -0.1873 34 FE2 1s -0.9652 -0.2286 -0.2205 2.7011 -1.0055 0.0510 0.8790 0.3005 -3.5437 1.2848 35 FE2 1s -0.0703 -0.0261 0.0125 0.5050 -0.0637 0.1724 0.0979 -0.0552 -0.0773 -0.0626 36 FE2 2px 0.0038 0.0011 0.0018 -0.0001 0.0021 -0.0001 0.0023 -0.0027 0.0008 -0.0068 37 FE2 2px 0.0246 0.0364 0.0086 -0.0008 0.0324 -0.0144 0.0652 0.0896 -0.0153 0.1279 38 FE2 2px -0.0593 -0.0941 -0.0345 0.0009 -0.0879 0.0256 -0.1336 -0.1633 0.0259 -0.2501 39 FE2 2px 0.2742 0.7583 0.3008 0.0191 0.4895 -0.1294 0.1066 0.5717 -0.0328 1.1455 40 FE2 2px -0.0223 -0.0768 -0.1092 0.0228 -0.1834 -0.0842 -0.0387 0.4304 -0.1088 0.6865 41 FE2 2pz -0.0039 -0.0005 0.0027 0.0029 0.0003 -0.0003 -0.0003 -0.0008 -0.0018 -0.0001 42 FE2 2pz -0.0787 -0.0104 0.0467 0.1018 0.0055 0.0945 0.0010 -0.0005 -0.0008 -0.0024 43 FE2 2pz 0.2204 0.0362 -0.1626 -0.2407 -0.0122 -0.1624 -0.0035 0.0005 -0.0210 0.0057 44 FE2 2pz -2.1155 -0.3886 1.5723 2.0683 -0.0539 0.4838 0.1822 -0.0603 0.5460 -0.4251 45 FE2 2pz -0.1282 -0.0319 -0.3468 1.2089 -0.2475 -0.0487 0.2798 -0.0906 -0.9260 0.0796 46 FE2 3d0 0.0900 0.0224 -0.0770 0.0160 -0.0056 0.0149 0.0019 0.0077 0.0178 0.0086 47 FE2 3d0 -0.4024 -0.0899 0.2835 0.0194 0.0251 -0.0370 0.0025 -0.0513 -0.0616 -0.0792 48 FE2 3d0 -0.0984 0.1619 0.0661 1.6720 0.0007 0.3318 -0.1011 0.0051 -0.0273 -0.1509 49 FE2 3d1+ 0.0193 -0.0470 -0.0098 0.0055 0.0413 -0.0041 0.0176 0.0362 -0.0042 0.0301 50 FE2 3d1+ -0.1224 0.2284 0.0344 -0.0123 -0.1464 0.0165 -0.1765 -0.1511 0.0358 -0.1775 51 FE2 3d1+ 0.2631 0.0647 0.1342 0.0094 1.4414 -0.1305 0.4080 0.0993 0.1235 0.8820 52 FE2 3d2+ 0.0270 0.0705 0.0274 -0.0101 -0.0627 0.0032 0.0360 -0.0170 -0.0101 0.0137 53 FE2 3d2+ -0.1321 -0.2266 -0.0997 0.0397 0.2608 -0.0121 -0.1891 0.0258 0.0555 -0.0667 54 FE2 3d2+ 0.4910 1.0774 0.4183 -0.0935 -0.8074 0.0342 0.4907 0.3361 -0.1860 -0.0649 55 FE2 4f0 0.0232 0.0156 -0.0704 0.0554 0.0012 0.0131 -0.0014 -0.0140 -0.0413 -0.0136 56 FE2 4f1+ -0.0197 0.0198 0.0024 0.0040 0.0392 0.0006 -0.0102 0.0020 0.0032 0.0054 57 FE2 4f2+ -0.0028 0.0811 0.0188 -0.0040 0.0219 0.0002 0.0062 0.0026 0.0045 -0.0034 58 FE2 4f3+ -0.0565 -0.0140 0.0605 0.0053 0.0061 -0.0062 -0.0056 -0.0008 -0.0046 0.0005 59 H1 1s -0.2166 0.3601 0.2795 -0.1312 0.1717 -0.2547 0.2219 -0.1102 -0.1562 -0.1880 60 H1 1s 1.0703 -0.4261 -0.5660 -0.4094 0.2318 1.2314 0.3980 0.0750 -0.8189 0.2303 61 H23 1s 0.1864 -0.5221 0.2671 -0.1582 -0.0106 -0.5603 -0.2930 -0.1267 -0.2971 -0.0408 62 H23 1s -0.3935 0.7874 -1.5317 -0.8270 0.1864 2.3498 -0.8636 -0.6615 -1.3409 -0.3018 63 O1 1s 0.3475 -0.1119 -0.5121 0.2385 -0.4082 -0.3773 -0.3768 0.1044 0.0022 -0.2190 64 O1 1s 0.6270 -0.2303 -1.0010 0.4244 -0.8380 -0.7661 -0.9269 0.1536 -0.0130 -0.5437 65 O1 2px 0.3090 -0.0785 -0.1331 -0.1274 0.0614 0.2425 0.1788 0.0102 -0.1397 -0.0399 66 O1 2px -1.1240 0.1224 0.6289 0.4848 -0.1958 -0.7676 -0.6528 0.0231 0.8283 0.2874 67 O1 2px -0.2211 -0.4304 0.4054 0.1439 -0.2292 -0.0871 -0.0881 0.0733 1.4551 -0.0165 68 O1 2pz -0.1073 -0.1233 -0.1485 0.1198 -0.1246 0.0197 0.0009 0.0158 -0.0577 0.2640 69 O1 2pz 0.2624 0.3631 0.5077 -0.1364 0.4133 -0.0108 0.0407 -0.0224 0.1534 -0.7830 70 O1 2pz -0.0798 -0.1656 -0.1715 0.6021 -1.4069 -0.0857 0.3569 0.5712 -0.8121 2.7058 71 O1 3d0 0.0300 -0.0106 0.1158 -0.0361 0.0590 -0.0450 0.0704 -0.0862 -0.1063 0.0029 72 O1 3d1+ 0.1034 0.0398 -0.0347 -0.2242 0.0118 -0.0580 -0.0434 -0.0143 0.0466 -0.0742 73 O1 3d2+ 0.1214 -0.1485 -0.1815 0.0848 -0.0550 0.0171 -0.0491 -0.0335 -0.0701 0.0197 74 O23 1s 0.2479 0.4383 -0.8429 0.4078 0.2455 -0.5432 0.5359 -0.1057 -0.0145 -0.1874 75 O23 1s 0.5208 0.8275 -1.6272 0.6912 0.5484 -1.0715 1.2388 -0.2641 -0.1248 -0.4322 76 O23 2px 0.0897 -0.3654 0.2873 0.1460 0.1782 -0.1945 0.2447 -0.2986 0.1510 0.0596 77 O23 2px -0.0879 0.9396 -1.1036 -0.5083 -0.3950 0.6535 -0.8271 0.6831 -0.8210 -0.3414 78 O23 2px 0.3774 -0.2967 -0.3714 -0.2231 0.4932 0.0130 0.3156 -1.7353 -1.1472 -0.4981 79 O23 2py 0.0331 0.0304 0.3644 0.1849 -0.1268 -0.4182 0.1396 0.3455 0.1607 0.0544 80 O23 2py -0.0154 0.0176 -1.5899 -0.6861 0.4965 1.3532 -0.6519 -1.3377 -1.1005 -0.3603 81 O23 2py 0.2212 0.0680 -0.6879 -0.0480 0.2320 0.1370 -1.0535 -0.2437 -2.3556 -0.2358 82 O23 2pz 0.3540 0.2016 0.0727 0.2394 0.0454 0.0605 0.0349 0.0403 -0.0119 -0.0754 83 O23 2pz -1.4124 -0.6016 -0.1437 -0.2698 -0.1087 0.0067 -0.1651 -0.2817 0.0078 0.0076 84 O23 2pz -0.0968 0.2071 -0.1271 1.0261 0.6284 0.1072 0.3095 0.1124 -0.6125 -0.5711 85 O23 3d2- 0.0754 0.1518 -0.2061 0.1048 -0.0020 0.0387 -0.0048 0.0033 -0.1212 -0.0567 86 O23 3d1- -0.2491 0.0417 0.1202 0.3938 -0.0289 0.1775 -0.0410 -0.0928 -0.0568 -0.1617 87 O23 3d0 -0.0569 -0.0262 0.1102 -0.0650 0.0413 -0.0961 -0.1553 -0.0016 -0.2234 0.0042 88 O23 3d1+ -0.1401 -0.0100 0.0386 0.2196 0.1458 0.0710 -0.0074 -0.0350 -0.0107 -0.0350 89 O23 3d2+ 0.1248 -0.2837 0.1326 -0.0525 -0.0812 -0.0364 -0.0833 0.0054 0.0732 -0.0169 90 N12 1s 0.0072 0.0067 0.0006 -0.0203 0.0101 -0.0034 -0.0101 -0.0059 -0.0403 0.0194 91 N12 2px -0.3120 0.0020 -0.0761 -0.0372 0.1389 0.0490 0.4493 -0.0712 -0.0226 -0.2309 92 N12 2px -0.0255 -0.2015 0.0413 -0.1044 -0.3067 0.0083 0.5111 -0.1939 0.0912 -0.4009 93 N12 2py 0.2100 -0.0771 0.3623 0.0833 -0.1612 0.2112 -0.2356 0.1077 -0.1368 -0.0103 94 N12 2py -0.2761 -0.0434 -0.0879 -0.2541 0.0761 -0.0705 0.0513 0.3847 0.1248 0.1924 95 N12 2pz 0.0238 0.1197 -0.2427 0.0055 0.1716 -0.2182 -0.1801 -0.1018 0.1372 0.1539 96 N12 2pz -0.0137 -0.0017 -0.1884 0.1769 -0.2404 -0.0591 0.1557 -0.2221 0.0635 0.0867 97 N3 1s -0.0082 0.0077 0.0086 -0.0070 0.0219 0.0097 -0.0221 -0.0170 -0.0127 -0.0220 98 N3 2px -0.0045 -0.1306 -0.0758 0.0008 -0.2789 -0.0391 0.3189 0.2102 -0.1721 -0.1429 99 N3 2px -0.0808 -0.1362 -0.1617 0.1026 -0.1024 0.0168 0.3301 0.1174 -0.2150 -0.2228 100 N3 2pz -0.0572 -0.0821 -0.0461 0.0083 -0.1483 -0.0038 0.2107 0.0506 -0.0990 -0.1031 101 N3 2pz 0.0995 0.0382 0.0199 0.0775 0.0943 -0.0122 -0.0254 0.2793 0.0043 0.0490 102 N45 1s -0.0033 0.0134 0.0046 0.0260 0.0014 0.0152 -0.0024 0.0039 -0.0645 -0.0212 103 N45 2px 0.0390 0.3046 0.2301 -0.1375 0.0017 0.0388 0.3402 -0.1993 -0.1767 0.3703 104 N45 2px 0.0627 -0.0700 0.0825 0.2005 0.4502 0.0926 0.3218 -0.2462 0.0873 0.6787 105 N45 2py -0.1723 -0.3162 0.0562 -0.1221 0.1778 0.0089 -0.2312 0.3792 -0.2047 -0.1400 106 N45 2py 0.1726 0.3736 0.1947 0.3502 -0.1852 0.2174 -0.0080 0.5148 0.0600 -0.2667 107 N45 2pz -0.1262 -0.0377 0.2614 -0.1189 0.3038 0.0718 0.0761 0.3211 -0.2757 0.1043 108 N45 2pz -0.0103 -0.0025 0.0847 0.2931 -0.2498 0.1492 -0.1317 0.3807 -0.4678 0.1138 109 N6 1s -0.0080 -0.0084 -0.0002 0.0142 0.0064 0.0067 -0.0047 0.0009 -0.0312 0.0290 110 N6 2px 0.0629 -0.0575 -0.0974 0.1319 0.1567 0.0064 0.0220 0.1796 0.0805 -0.0661 111 N6 2px 0.1365 0.2084 0.1017 -0.1879 0.0904 -0.0754 0.1983 0.1787 -0.1518 0.0409 112 N6 2pz -0.1435 -0.0406 0.0609 -0.1014 -0.2930 0.0045 -0.1346 -0.2558 -0.0533 0.0175 113 N6 2pz -0.0015 0.0754 0.0586 0.0884 0.1346 0.0169 0.0603 -0.2055 -0.1095 0.2116 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1076 -0.0259 -0.0336 0.0499 0.0072 -0.0038 -0.0494 -0.0238 -0.0072 -0.0047 2 FE1 1s -0.6739 -0.1637 -0.2124 0.3181 0.0508 -0.0223 -0.3609 -0.2102 -0.0450 0.0665 3 FE1 1s 1.1205 0.2967 0.4037 -0.5732 -0.0622 0.0526 0.5816 0.3104 0.1452 -0.0956 4 FE1 1s -2.2275 -0.2172 0.1532 0.1829 -0.1474 0.2978 -0.4337 -1.5100 -1.3255 -0.4259 5 FE1 1s 3.8745 0.2835 -0.7949 1.4698 -2.5215 -3.4688 5.8306 15.6857 0.5340 -1.0176 6 FE1 1s -0.1288 -0.0305 0.0415 0.0224 -0.1478 -0.2019 0.1094 0.8108 -0.7450 0.4401 7 FE1 2px 0.0008 -0.0007 -0.0061 -0.0065 0.0062 0.0000 0.0026 0.0034 0.0017 0.0013 8 FE1 2px -0.0140 0.0104 0.1602 0.1480 -0.0444 -0.0082 -0.0204 -0.0109 -0.0073 -0.0008 9 FE1 2px 0.0227 -0.0249 -0.3737 -0.3383 0.0930 0.0109 0.0565 0.0222 0.0210 0.0033 10 FE1 2px -0.2380 0.6282 1.7405 1.6574 -0.4078 -0.3382 -0.3712 -0.1703 -0.1909 0.1061 11 FE1 2px -0.0463 0.0575 0.5055 0.4061 0.0189 -0.5640 -0.0461 -0.1611 -0.0810 -0.0051 12 FE1 2pz -0.0012 -0.0009 -0.0013 0.0014 -0.0048 -0.0041 0.0059 0.0212 -0.0272 -0.0607 13 FE1 2pz 0.0902 0.0462 0.0759 -0.0846 0.0398 0.0375 -0.0113 -0.0958 0.0777 0.0427 14 FE1 2pz -0.2542 -0.1232 -0.2065 0.2367 -0.0873 -0.0963 -0.0118 0.2473 -0.2254 -0.1471 15 FE1 2pz 2.1572 0.6697 0.7542 -0.9148 0.6623 0.3963 0.0145 -1.4563 3.0187 0.7903 16 FE1 2pz -0.3951 0.0555 0.2809 -0.4905 0.5621 0.8937 -0.7621 -3.9751 0.9330 -1.2125 17 FE1 3d0 -0.0075 0.0010 -0.0032 0.0079 0.0081 -0.0076 -0.0729 0.0045 -0.0301 -0.0028 18 FE1 3d0 -0.0296 -0.0092 0.0583 -0.0520 -0.0730 0.0408 0.4424 0.0069 0.1047 0.0367 19 FE1 3d0 -1.4264 -0.3537 -0.6477 0.3373 0.2736 -0.2386 -3.5874 -0.2052 -3.3015 -0.6351 20 FE1 3d1+ 0.0074 0.0051 -0.0085 -0.0129 -0.0360 0.0191 -0.0073 -0.0076 0.0051 -0.0004 21 FE1 3d1+ -0.0519 -0.0497 0.0222 0.0286 0.2275 -0.0579 0.0156 0.0494 -0.0278 0.0171 22 FE1 3d1+ 0.3331 -0.5982 -1.6808 -1.3042 -1.9153 -0.0456 0.1352 -0.4232 0.2427 0.1748 23 FE1 3d2+ -0.0125 -0.0007 -0.0304 -0.0119 -0.0691 0.0259 -0.0125 -0.0052 0.0057 0.0027 24 FE1 3d2+ 0.0483 0.0169 0.1590 0.0719 0.3893 -0.1661 0.0929 0.0261 -0.0312 -0.0312 25 FE1 3d2+ 0.2005 0.0287 0.0394 0.2384 -2.5928 0.9128 -0.7521 -0.2784 0.1688 0.2625 26 FE1 4f0 -0.0274 -0.0159 -0.0362 0.0435 0.0005 0.0034 0.0177 -0.0147 0.0182 -0.0150 27 FE1 4f1+ -0.0001 0.0054 0.0410 0.0337 0.0071 0.0073 -0.0105 0.0039 -0.0035 0.0059 28 FE1 4f2+ -0.0124 0.0006 -0.0593 -0.0465 0.0033 -0.0074 0.0137 -0.0024 0.0039 0.0002 29 FE1 4f3+ -0.0540 -0.0259 -0.0476 0.0529 -0.0024 -0.0113 -0.0205 0.0218 -0.0143 -0.0035 30 FE2 1s 0.0332 -0.0018 -0.0434 0.0463 -0.0015 -0.0140 -0.0047 0.0402 0.0201 -0.0081 31 FE2 1s 0.2097 -0.0105 -0.2762 0.2966 -0.0166 -0.1019 -0.0221 0.3626 0.1775 0.0470 32 FE2 1s -0.3502 0.0271 0.4991 -0.5482 -0.0064 0.1610 0.0820 -0.5552 -0.3586 -0.0587 33 FE2 1s 0.9387 0.3307 0.1306 0.0196 -0.3571 -0.0242 1.5979 0.7640 1.4199 -0.2598 34 FE2 1s -3.6881 -0.6306 -0.1774 -0.5664 2.8094 3.2885 -6.4882 -15.5914 -0.6878 -0.5750 35 FE2 1s 0.1586 0.0438 -0.0179 -0.0376 0.1588 0.2065 -0.1232 -0.7183 0.7750 0.3364 36 FE2 2px -0.0042 0.0078 0.0005 0.0033 -0.0033 -0.0085 -0.0014 -0.0028 -0.0014 0.0005 37 FE2 2px 0.0853 -0.1770 -0.0041 -0.0503 0.0353 0.0434 0.0117 0.0108 0.0030 0.0010 38 FE2 2px -0.1738 0.4017 0.0032 0.1095 -0.0834 -0.0958 -0.0261 -0.0278 -0.0097 -0.0001 39 FE2 2px 0.6654 -1.7910 -0.4719 -0.8732 0.5273 0.2347 0.3086 0.1394 0.0975 -0.0060 40 FE2 2px 0.3225 -0.3850 -0.0538 -0.1813 0.4702 -0.1843 0.1937 0.0481 -0.0152 -0.0435 41 FE2 2pz 0.0000 0.0000 0.0021 -0.0020 -0.0042 -0.0032 0.0090 0.0298 -0.0325 0.0628 42 FE2 2pz 0.0284 -0.0131 -0.0800 0.0799 0.0422 0.0120 -0.0688 -0.0930 0.0842 -0.0397 43 FE2 2pz -0.0778 0.0370 0.2228 -0.2310 -0.1057 -0.0188 0.1889 0.2169 -0.2448 0.1473 44 FE2 2pz 1.2773 0.1000 -0.7824 0.9054 0.6473 0.2725 -0.3105 -1.7537 2.7813 -0.8479 45 FE2 2pz -0.3703 -0.0777 -0.2717 0.1252 0.7916 0.7397 -1.6717 -3.3446 1.2186 1.2636 46 FE2 3d0 -0.0198 -0.0102 -0.0127 0.0118 -0.0058 -0.0220 -0.0191 0.0388 0.0525 -0.0064 47 FE2 3d0 0.1909 0.0770 0.0738 -0.0744 0.0470 0.1341 0.1173 -0.2589 -0.2420 0.0443 48 FE2 3d0 0.2139 -0.2236 -0.6202 0.7684 0.0094 -1.0023 -0.4971 2.0034 4.3201 -0.4894 49 FE2 3d1+ 0.0182 -0.0153 0.0045 -0.0008 -0.0127 -0.0334 0.0015 -0.0088 0.0039 0.0034 50 FE2 3d1+ -0.1007 0.0465 -0.0456 -0.0215 0.0952 0.1457 0.0080 0.0414 -0.0183 -0.0224 51 FE2 3d1+ 0.7636 -1.8399 -0.1702 -0.5457 -0.8306 -1.1802 0.1475 -0.4607 0.0386 0.1098 52 FE2 3d2+ -0.0074 0.0251 -0.0155 -0.0073 0.0162 0.0739 -0.0060 0.0260 0.0057 -0.0039 53 FE2 3d2+ 0.0356 -0.1354 0.0661 0.0250 -0.0863 -0.4237 0.0406 -0.1471 -0.0336 0.0188 54 FE2 3d2+ -0.2320 -0.0080 -0.2517 -0.2545 1.0220 2.5754 -0.1697 0.8745 0.1642 -0.1480 55 FE2 4f0 0.0134 0.0107 0.0331 -0.0389 -0.0003 0.0002 0.0009 0.0012 0.0268 0.0115 56 FE2 4f1+ 0.0069 -0.0325 0.0007 -0.0080 -0.0035 0.0041 0.0000 -0.0006 0.0021 0.0019 57 FE2 4f2+ 0.0115 -0.0554 0.0115 -0.0040 0.0101 0.0035 0.0008 0.0027 -0.0005 -0.0019 58 FE2 4f3+ 0.0094 -0.0102 -0.0467 0.0518 0.0134 -0.0052 -0.0300 -0.0023 0.0162 -0.0043 59 H1 1s 0.1124 -0.0043 0.1564 -0.0577 -0.1562 0.3927 0.1537 -0.0481 -0.0287 0.0403 60 H1 1s 0.2999 -0.2238 0.1938 0.0830 0.2955 -0.2712 0.0822 0.0128 -0.0575 0.3097 61 H23 1s 0.3032 0.1902 0.1818 -0.2536 0.1026 -0.1339 0.6111 -0.2635 -0.1601 -0.0872 62 H23 1s -0.0430 0.0903 -0.3491 -0.1325 -0.0676 0.2470 -0.1350 0.1789 0.1072 1.2274 63 O1 1s -0.0904 0.7562 -0.1133 -0.9968 -0.0637 -0.4019 0.1006 -0.0408 0.0432 -0.1189 64 O1 1s -0.1752 1.7980 -0.3571 -2.3179 -0.1937 -0.8151 0.4613 -0.2022 0.0672 -0.2378 65 O1 2px 0.0846 0.0197 0.1229 -0.1160 -0.0356 0.0950 0.0831 -0.0210 -0.0028 0.0399 66 O1 2px -0.4557 -0.2504 -0.5623 0.7677 0.1893 -0.4795 -0.5200 0.1328 0.0401 -0.2602 67 O1 2px -0.5167 0.3495 -0.2514 -0.3436 -0.2168 -0.2377 -0.1046 -0.0640 0.1529 -0.6742 68 O1 2pz -0.1104 0.1016 0.1026 0.0499 -0.0256 0.0418 -0.0108 -0.0310 -0.0601 0.0108 69 O1 2pz 0.5566 -0.4627 -0.4961 -0.3491 0.1595 -0.1187 0.0778 0.1524 0.2794 -0.0499 70 O1 2pz -1.3779 0.0318 0.0502 -0.6858 2.1761 1.9305 -1.3687 -2.3918 -2.7809 -0.1217 71 O1 3d0 -0.0131 -0.0174 -0.0648 0.0700 0.0440 -0.0546 -0.0093 0.0143 -0.0018 0.0039 72 O1 3d1+ -0.1074 0.0443 0.0656 0.0765 -0.0381 -0.0408 -0.0193 0.0332 -0.0455 -0.0008 73 O1 3d2+ 0.0049 -0.0113 0.0177 0.0008 0.0596 -0.0972 -0.0131 0.0157 -0.0013 0.0278 74 O23 1s 0.4458 -0.2141 1.7357 -0.9016 -0.1518 0.3350 -0.3084 0.1828 0.0828 -0.2620 75 O23 1s 1.1898 -0.5185 4.0557 -1.9682 -0.2975 0.8898 -0.2973 0.2206 0.0642 -0.6231 76 O23 2px -0.1094 -0.0988 -0.0335 0.1624 0.0066 0.0773 -0.1324 0.0687 0.0159 -0.0547 77 O23 2px 0.5229 0.4979 0.3229 -0.8865 -0.1413 -0.0207 0.6712 -0.2964 -0.0858 0.3396 78 O23 2px -0.4526 0.8169 -1.2977 -0.4653 -1.3278 2.9464 -0.4591 0.5693 0.2889 0.9097 79 O23 2py -0.0746 -0.0505 -0.2057 0.2161 -0.0073 -0.0411 -0.1699 0.0398 0.0259 -0.0307 80 O23 2py 0.6634 0.2310 1.3445 -1.1710 0.1173 0.1035 1.0350 -0.3030 -0.1834 0.3204 81 O23 2py 0.6150 -0.1979 -0.0468 0.3476 0.9546 -1.7374 0.7828 -0.3556 -0.3181 1.7743 82 O23 2pz -0.3874 -0.2004 -0.0288 -0.1389 -0.0251 -0.0106 0.0303 -0.1042 -0.1110 0.0260 83 O23 2pz 1.4868 0.8896 0.2492 0.5915 0.0729 0.0312 -0.1571 0.4157 0.4978 -0.1099 84 O23 2pz -3.9056 -0.8733 0.3945 -0.5626 -1.1595 0.3135 -3.5431 -7.0298 -5.6883 0.4476 85 O23 3d2- -0.0450 0.1115 -0.1394 -0.0825 -0.0867 0.1208 -0.0628 0.0458 0.0312 0.0632 86 O23 3d1- 0.0619 0.1252 0.0796 0.0744 0.0983 0.0576 0.0099 -0.0571 0.0694 -0.0096 87 O23 3d0 0.0169 -0.0494 -0.1376 0.1444 -0.0110 0.0374 -0.0381 0.0326 0.0060 0.0208 88 O23 3d1+ 0.1010 -0.0531 -0.0303 -0.0371 -0.1629 -0.0853 -0.0153 -0.1107 0.0477 0.0174 89 O23 3d2+ -0.0758 0.1881 -0.2070 -0.1136 -0.0647 0.0773 0.0306 -0.0098 0.0141 -0.0293 90 N12 1s 0.0192 -0.0226 -0.0634 0.0006 -0.0196 -0.0496 0.0623 0.1778 -0.0927 -0.6229 91 N12 2px 0.0133 -0.0199 -0.3860 -0.4819 0.4482 -0.2276 0.0050 0.0492 -0.0333 0.0053 92 N12 2px -0.4029 0.0213 0.0385 -0.0366 1.1939 -0.3624 -0.4188 -0.1637 -0.3503 -0.1098 93 N12 2py 0.4061 0.0679 0.1245 -0.0844 -0.2956 -0.0142 -0.2905 0.0366 -0.0356 -0.1046 94 N12 2py 0.0706 -0.0307 -0.0092 0.0521 -0.8566 0.3022 -1.2517 -0.6052 -0.3512 0.2132 95 N12 2pz -0.3422 -0.0442 0.0440 0.3151 0.0199 0.0835 0.5244 0.0501 0.1908 -0.1692 96 N12 2pz -0.4682 0.0526 0.5128 0.3955 0.4098 0.3968 0.8317 -0.5251 0.3682 0.7426 97 N3 1s 0.0058 0.0122 0.0316 0.0453 0.0059 0.0100 0.0036 0.0799 -0.0455 -0.2663 98 N3 2px -0.0656 -0.0998 -0.1325 0.1284 -0.2829 -0.0784 0.2173 0.0433 -0.0297 -0.1774 99 N3 2px 0.1191 -0.0440 0.0432 0.1338 -0.5119 0.0074 0.4224 0.1887 0.2100 0.2975 100 N3 2pz 0.0063 -0.0215 0.0222 0.1013 -0.1064 0.0211 0.0713 0.1095 0.0051 -0.1944 101 N3 2pz -0.0405 -0.1681 -0.3324 -0.2783 -0.4352 -0.0973 0.4847 -0.5598 0.2713 0.5982 102 N45 1s -0.0429 0.0205 -0.0179 0.0445 0.0413 -0.0068 -0.0781 -0.2067 0.0971 -0.4817 103 N45 2px -0.1471 0.5884 0.1016 0.0207 -0.2010 -0.4029 -0.0127 -0.0900 0.0701 0.0122 104 N45 2px 0.1514 0.0244 0.0428 0.0345 -0.4683 -1.0964 0.0974 0.2997 0.3880 0.0304 105 N45 2py -0.3405 -0.0906 0.1939 -0.1836 0.1404 0.1522 -0.0309 0.1642 0.0549 -0.0822 106 N45 2py -0.3348 -0.0805 -0.0394 -0.0117 0.3185 0.5975 -0.0207 1.1997 0.8276 0.0704 107 N45 2pz -0.3657 0.2131 0.2632 -0.1707 0.0047 -0.0480 -0.0040 0.3614 0.2710 0.1144 108 N45 2pz -0.8773 0.3421 0.1099 0.0250 0.3103 -0.0350 -0.5007 -0.0975 0.6838 -0.6206 109 N6 1s 0.0069 -0.0419 -0.0224 -0.0026 0.0144 0.0383 -0.0336 -0.1072 0.0418 -0.2715 110 N6 2px 0.1177 0.2798 -0.0806 0.1750 0.1155 0.0203 0.0392 -0.0101 -0.0691 0.0084 111 N6 2px 0.0901 0.0460 -0.0038 -0.0510 0.2717 0.5254 -0.0307 -0.4051 -0.3836 -0.0258 112 N6 2pz -0.1439 -0.2770 0.0789 -0.1889 -0.1501 -0.1223 -0.0146 0.0864 0.1537 0.1002 113 N6 2pz -0.2195 -0.6224 0.0127 -0.1762 -0.2898 -0.3133 -0.2688 -0.1509 0.3608 -0.3227 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 -0.0004 -0.0001 0.0070 0.0106 -0.0028 -0.0049 0.0013 0.0041 -0.0140 2 FE1 1s -0.0366 0.0237 0.0381 -0.1419 -0.0127 -0.0023 0.0288 -0.0157 -0.0387 0.0513 3 FE1 1s 0.0681 -0.0446 -0.0736 0.2682 0.0164 0.0140 -0.0734 0.0391 0.0875 -0.1273 4 FE1 1s -0.2017 0.0781 0.1860 -0.5122 0.6001 -0.2559 0.5986 -0.2005 -0.9477 0.5358 5 FE1 1s 1.1986 -0.2773 -1.2994 5.8686 -0.7376 -1.4724 0.8277 -0.9207 4.5560 -1.2619 6 FE1 1s -0.0021 0.0952 0.0347 0.0302 -0.4613 -0.0325 0.0332 -0.1393 0.2677 0.0838 7 FE1 2px 0.0223 -0.0151 0.0221 -0.0043 -0.0063 -0.0494 -0.0167 -0.0333 0.0030 -0.0926 8 FE1 2px 0.0003 0.0047 -0.0131 0.0000 0.0017 -0.0009 -0.0015 -0.0033 0.0016 -0.0224 9 FE1 2px 0.0177 -0.0221 0.0631 -0.0045 -0.0135 -0.0577 -0.0247 -0.0361 -0.0051 -0.0618 10 FE1 2px 0.2151 0.1822 -0.6584 0.0029 0.1186 -0.0056 0.1406 0.2173 0.0711 0.3027 11 FE1 2px -0.5100 0.1089 0.2468 0.0821 -0.0372 0.2472 0.0050 0.0701 -0.1397 0.0943 12 FE1 2pz 0.0074 -0.0002 -0.0015 0.0300 0.0573 -0.0205 0.0031 -0.0099 0.0437 0.0022 13 FE1 2pz -0.0039 -0.0065 -0.0004 0.0048 0.0008 0.0076 -0.0129 0.0011 0.0098 -0.0026 14 FE1 2pz 0.0190 0.0186 -0.0023 0.0167 0.0630 -0.0498 0.0490 -0.0168 0.0280 0.0106 15 FE1 2pz -0.2281 -0.2591 0.1159 -0.1955 -0.6211 0.4130 -0.5202 0.0690 0.2067 0.1230 16 FE1 2pz -0.0144 -0.2290 0.0684 -0.5535 1.1024 0.3775 -0.6415 0.5457 -0.6889 -0.2483 17 FE1 3d0 0.0004 -0.0013 -0.0043 0.0097 0.0045 0.0027 0.0018 0.0022 -0.0061 -0.0013 18 FE1 3d0 0.0018 0.0013 0.0202 -0.0384 -0.0237 -0.0406 0.0207 -0.0251 0.0585 0.0229 19 FE1 3d0 -0.1607 0.4348 0.0338 -0.5341 0.3080 1.0898 -1.0044 0.5707 -1.7072 -0.5293 20 FE1 3d1+ -0.0210 0.0054 0.0092 0.0012 -0.0019 -0.0015 -0.0044 0.0032 -0.0018 0.0060 21 FE1 3d1+ 0.1472 -0.0316 -0.0501 -0.0050 0.0158 -0.0005 0.0535 -0.0533 0.0256 -0.0693 22 FE1 3d1+ -0.2652 0.3549 0.4267 0.0506 -0.1707 -0.3953 0.0367 0.9744 0.0128 -0.5161 23 FE1 3d2+ 0.0150 -0.0109 0.0004 -0.0064 -0.0029 -0.0076 0.0009 -0.0009 0.0014 -0.0077 24 FE1 3d2+ -0.1076 0.0473 0.0094 0.0316 0.0129 0.0435 -0.0442 -0.0234 -0.0234 0.0780 25 FE1 3d2+ 0.3408 0.0637 -0.2811 -0.0788 -0.0854 0.1988 0.6438 1.3069 0.1725 -0.2600 26 FE1 4f0 0.0022 -0.0016 -0.0003 0.0044 0.0081 -0.0077 0.0054 -0.0014 0.0050 -0.0010 27 FE1 4f1+ 0.0153 0.0112 -0.0177 0.0028 0.0024 0.0020 0.0061 0.0095 0.0019 -0.0079 28 FE1 4f2+ -0.0009 0.0089 0.0064 0.0026 -0.0010 -0.0031 -0.0077 0.0050 -0.0029 0.0028 29 FE1 4f3+ 0.0008 0.0034 -0.0011 0.0010 -0.0014 0.0024 -0.0031 0.0031 -0.0039 -0.0045 30 FE2 1s 0.0016 -0.0017 -0.0001 0.0013 0.0196 -0.0013 -0.0059 0.0057 0.0009 -0.0024 31 FE2 1s -0.0006 -0.0055 -0.0241 0.0876 -0.0461 -0.0217 0.0485 -0.0213 0.0043 0.0022 32 FE2 1s -0.0001 0.0126 0.0476 -0.1731 0.0846 0.0527 -0.1145 0.0485 0.0025 -0.0107 33 FE2 1s 0.1152 -0.1611 -0.1394 0.7581 0.2979 -0.8281 1.0344 -0.4327 0.6394 0.2689 34 FE2 1s -0.8774 0.1003 1.0783 -5.0240 2.5714 1.3236 -1.1149 1.2350 -4.0719 0.5854 35 FE2 1s -0.1145 -0.0612 0.0265 -0.3216 -0.1254 0.1546 -0.0330 0.0887 -0.4106 0.0732 36 FE2 2px 0.0197 -0.0246 0.0045 -0.0106 -0.0068 -0.0305 -0.0207 0.0124 0.0011 0.0444 37 FE2 2px 0.0000 0.0095 0.0080 0.0035 0.0000 -0.0036 -0.0055 0.0012 0.0009 0.0137 38 FE2 2px 0.0218 -0.0453 -0.0242 -0.0213 -0.0079 -0.0305 -0.0137 0.0139 -0.0026 0.0235 39 FE2 2px -0.0179 0.3221 0.3239 0.1649 0.0312 -0.0461 -0.1891 -0.0913 -0.0500 -0.0933 40 FE2 2px -0.1464 -0.1698 -0.2932 -0.0878 -0.0356 -0.1232 -0.0063 -0.1997 0.1291 -0.0251 41 FE2 2pz -0.0047 0.0054 0.0041 -0.0178 -0.0706 0.0097 -0.0030 -0.0174 0.0430 0.0204 42 FE2 2pz 0.0006 -0.0027 -0.0022 0.0068 -0.0093 -0.0048 0.0093 -0.0048 0.0027 0.0087 43 FE2 2pz -0.0048 0.0131 0.0112 -0.0379 -0.0578 0.0264 -0.0353 -0.0076 0.0558 0.0011 44 FE2 2pz 0.0369 -0.2452 -0.0434 0.2947 0.5653 -0.4189 0.4142 -0.0278 0.0997 0.0910 45 FE2 2pz -0.4167 -0.0266 0.2394 -1.3633 -0.3141 0.2097 0.3291 0.0572 -1.4405 0.5584 46 FE2 3d0 -0.0014 0.0002 0.0015 -0.0052 0.0096 -0.0026 0.0009 -0.0005 0.0064 0.0010 47 FE2 3d0 0.0020 -0.0034 -0.0057 0.0171 -0.0412 0.0147 0.0008 0.0029 -0.0816 0.0022 48 FE2 3d0 0.1439 -0.2709 -0.0957 0.6910 -0.0785 -0.2191 -0.2039 -0.1161 2.5679 -0.1807 49 FE2 3d1+ 0.0159 0.0017 0.0152 0.0020 -0.0007 0.0006 0.0015 0.0047 0.0018 0.0004 50 FE2 3d1+ -0.1024 0.0071 -0.0843 -0.0056 0.0097 0.0042 -0.0194 -0.0606 -0.0134 0.0078 51 FE2 3d1+ 0.0273 -0.2368 0.6973 -0.0747 -0.2277 -0.4484 0.0258 0.8736 -0.0377 -0.5201 52 FE2 3d2+ 0.0122 -0.0078 0.0111 0.0025 0.0010 0.0011 -0.0018 -0.0003 0.0018 0.0055 53 FE2 3d2+ -0.0789 0.0336 -0.0591 -0.0192 -0.0104 -0.0295 -0.0053 0.0163 -0.0141 -0.0392 54 FE2 3d2+ 0.2533 0.2823 0.1236 0.2927 0.2714 0.8738 0.2817 -1.0029 0.1533 0.3405 55 FE2 4f0 -0.0011 -0.0014 -0.0011 0.0001 -0.0048 0.0013 -0.0006 -0.0003 0.0024 0.0001 56 FE2 4f1+ 0.0065 0.0139 0.0036 0.0056 0.0021 0.0062 -0.0020 -0.0059 -0.0002 0.0044 57 FE2 4f2+ -0.0059 -0.0082 0.0103 -0.0004 -0.0020 -0.0002 0.0034 0.0065 0.0000 -0.0011 58 FE2 4f3+ -0.0002 0.0002 0.0004 -0.0018 -0.0010 0.0027 -0.0044 0.0006 0.0075 -0.0011 59 H1 1s 0.4285 0.0439 -0.0318 0.0660 0.1334 -0.3024 -0.1111 -0.0664 -0.0577 0.0835 60 H1 1s -1.7681 -0.2533 0.1851 -0.3356 -0.7325 1.5924 0.7190 0.3131 0.3043 -0.5056 61 H23 1s -0.3853 -0.0797 -0.0049 0.0962 0.2526 0.0319 0.4601 -0.0199 0.0671 -0.0509 62 H23 1s 1.5608 0.3058 0.0288 -0.5513 -1.3964 -0.3141 -2.4212 0.0634 -0.5241 0.3905 63 O1 1s -0.0032 0.0086 0.0071 0.0011 -0.0027 -0.1063 -0.2827 0.0021 0.0471 -0.0813 64 O1 1s 0.2179 0.0754 -0.0043 0.0384 0.0705 -0.5699 -0.8679 -0.0734 0.0357 -0.1465 65 O1 2px 0.0362 0.0029 0.0049 -0.0012 -0.0082 0.0171 -0.0063 0.0049 0.0090 -0.0125 66 O1 2px -0.0548 0.0311 -0.0482 0.0407 0.1263 -0.1963 -0.0078 -0.0454 -0.0728 0.1204 67 O1 2px 1.9374 0.3199 -0.1714 0.3761 0.8347 -1.7358 -1.1288 -0.2381 -0.2234 0.3663 68 O1 2pz 0.0131 -0.0026 -0.0153 -0.0205 0.0016 -0.0063 0.0027 0.0258 0.0100 0.0309 69 O1 2pz -0.0595 0.0169 0.0993 0.1465 -0.0200 0.0391 -0.0311 -0.1622 -0.1255 -0.2507 70 O1 2pz -0.0684 0.2579 0.2966 -1.2191 0.4942 0.6402 -0.5482 -0.2096 -1.3487 1.0316 71 O1 3d0 0.0168 -0.0334 0.0172 -0.0128 -0.0108 -0.0335 -0.0196 -0.0104 -0.0062 -0.0024 72 O1 3d1+ -0.0101 0.0052 0.0022 -0.0003 -0.0013 0.0102 0.0029 -0.0071 0.0034 0.0053 73 O1 3d2+ 0.0016 -0.0197 0.0089 -0.0124 -0.0236 0.0051 -0.0050 -0.0001 0.0006 -0.0034 74 O23 1s 0.0163 -0.0114 -0.0178 0.0726 0.0740 0.3589 -0.1013 0.1223 0.2296 -0.0911 75 O23 1s -0.1551 -0.1005 -0.0440 0.2481 0.3697 0.9787 0.1963 0.3101 0.6386 -0.2668 76 O23 2px -0.0220 -0.0296 0.0124 0.0010 0.0106 0.0065 0.0237 -0.0025 0.0001 0.0073 77 O23 2px 0.1299 0.1956 -0.0813 -0.0058 -0.1216 0.0195 -0.2134 0.0288 -0.0151 -0.0100 78 O23 2px 1.3108 0.0658 0.1079 -0.2979 -0.6723 -0.0137 -0.7634 0.1437 -0.2768 0.4345 79 O23 2py 0.0570 0.0359 -0.0085 0.0085 0.0136 -0.0180 0.0360 -0.0039 -0.0081 -0.0032 80 O23 2py -0.1668 -0.1592 0.0460 -0.0920 -0.2069 0.0771 -0.3675 0.0231 -0.0049 0.0573 81 O23 2py 1.1478 0.3624 0.0112 -0.6210 -1.4496 -0.8825 -2.1140 -0.1918 -0.8804 0.4650 82 O23 2pz -0.0144 0.0115 0.0311 -0.0391 -0.0003 -0.0111 0.0079 -0.0296 0.0140 -0.0171 83 O23 2pz 0.0745 -0.0653 -0.2188 0.2643 -0.0194 0.0792 -0.0383 0.2210 -0.1812 0.1093 84 O23 2pz -0.6446 0.5539 0.6184 -2.9509 0.5433 0.7461 -0.3905 1.0084 -3.0007 -0.5837 85 O23 3d2- 0.0057 0.0381 -0.0088 -0.0080 -0.0379 0.0164 -0.0205 0.0038 -0.0036 0.0036 86 O23 3d1- -0.0142 -0.0027 0.0031 0.0071 0.0116 0.0301 -0.0068 -0.0336 -0.0171 0.0156 87 O23 3d0 -0.0195 0.0394 -0.0163 0.0063 -0.0021 0.0309 0.0275 0.0079 0.0039 0.0026 88 O23 3d1+ -0.0023 -0.0063 -0.0001 -0.0143 -0.0102 -0.0248 0.0105 0.0600 -0.0019 -0.0253 89 O23 3d2+ 0.0298 0.0200 -0.0043 0.0132 0.0263 -0.0141 0.0024 0.0003 0.0033 -0.0054 90 N12 1s 0.5641 -0.0333 -0.2067 -0.9932 -0.1807 0.1765 0.4429 -0.1143 -0.0198 0.0933 91 N12 2px 0.1003 0.2177 -0.1472 0.0489 0.0536 0.0722 0.1842 0.4664 0.1073 0.4977 92 N12 2px -0.2005 -0.4113 0.2061 -0.2937 -0.0564 0.0909 -0.5059 -1.3402 -0.4598 -1.0627 93 N12 2py -0.0606 -0.2700 0.1432 -0.1935 -0.0216 -0.1523 0.1160 -0.4454 0.0801 0.1106 94 N12 2py 0.2037 0.5356 -0.2835 -0.0542 -0.0412 0.5150 -0.2868 1.3800 -0.5139 -0.3150 95 N12 2pz 0.1349 0.2024 -0.1205 -0.0926 -0.1187 0.2638 -0.2360 0.2457 -0.1870 -0.4537 96 N12 2pz -0.1095 -0.4313 0.1983 -0.2474 0.0136 -0.7808 0.9167 -0.8985 0.6699 1.4218 97 N3 1s -0.4054 0.6742 0.3681 -0.1885 -0.0510 -0.4136 -0.0306 0.0632 0.0073 0.0197 98 N3 2px -0.1606 -0.1693 0.0872 0.0240 0.0049 0.2434 -0.2474 -0.0234 -0.1392 0.2929 99 N3 2px 0.4331 0.2096 -0.2943 0.1124 0.0216 -0.6430 0.7187 0.1383 0.5526 -0.6432 100 N3 2pz -0.1203 0.0397 0.1020 -0.0081 -0.0011 0.0590 -0.1645 -0.0076 -0.0564 0.1229 101 N3 2pz -0.0262 0.0802 0.0514 -0.1815 -0.1693 -0.3927 0.5462 0.0828 0.2128 -0.1557 102 N45 1s 0.4291 -0.0601 0.5594 0.6954 -0.7699 0.0292 0.4174 0.0154 -0.1119 -0.0091 103 N45 2px 0.0595 0.3097 -0.1145 0.1390 0.0650 0.2385 0.1561 -0.3993 -0.1821 -0.1282 104 N45 2px -0.0923 -0.6043 0.3654 -0.1416 -0.3212 -0.6713 -0.3025 1.1920 0.6484 0.1555 105 N45 2py -0.0698 -0.3383 0.1377 0.0017 -0.1487 -0.2537 0.1371 0.2901 -0.3032 -0.0223 106 N45 2py 0.2688 0.5911 -0.2053 0.3476 0.1584 0.6484 -0.2015 -0.9566 1.1587 0.1207 107 N45 2pz -0.1651 -0.2071 -0.0734 -0.0910 0.1773 -0.2049 0.2237 0.0883 -0.5280 -0.0878 108 N45 2pz 0.2363 0.2833 -0.0220 0.0651 0.0399 0.4709 -0.7321 -0.2590 1.8750 0.1534 109 N6 1s -0.3237 0.0499 -0.7684 0.1685 -0.3696 -0.2420 -0.0474 -0.1528 -0.0473 0.0661 110 N6 2px -0.0194 -0.1370 0.1163 -0.0795 0.0149 0.0026 -0.0351 0.0731 0.1440 -0.1384 111 N6 2px 0.1026 0.2750 0.0010 0.0573 0.1136 0.1350 0.0999 -0.1582 -0.5873 0.3371 112 N6 2pz 0.1109 0.1930 0.0419 0.0749 0.1419 0.0622 0.1054 -0.1026 -0.2356 0.1689 113 N6 2pz -0.0942 -0.3357 0.1549 -0.1641 -0.1286 -0.1425 -0.3450 0.4153 0.8567 -0.5096 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0027 0.0466 -0.0068 0.0026 -0.0059 -0.0133 0.0024 0.0242 -0.1614 0.8734 2 FE1 1s 0.0013 -0.0525 -0.0067 -0.0066 -0.0395 -0.0049 0.0143 0.0187 -0.1537 0.8912 3 FE1 1s -0.0004 0.1670 0.0041 0.0172 0.0740 -0.0065 -0.0177 -0.0048 0.0886 -0.5528 4 FE1 1s -0.2247 -1.4910 -0.0194 -0.0980 -0.2544 0.0531 -0.0184 -0.1490 0.3323 0.4724 5 FE1 1s -0.2111 0.1909 1.0149 0.2675 -1.1762 -0.1880 -0.5318 1.4198 -8.3512 0.2621 6 FE1 1s 0.0519 0.0518 0.1487 0.0469 -0.0666 0.0017 -0.1491 0.1166 -0.8248 0.0753 7 FE1 2px -0.0042 0.0156 -0.3291 0.1508 -0.1123 1.1275 -0.3206 0.1672 0.0266 0.0018 8 FE1 2px 0.0041 0.0072 -0.2206 0.1020 -0.0766 0.7770 -0.2217 0.1278 0.0211 0.0014 9 FE1 2px -0.0195 -0.0004 0.1255 -0.0565 0.0440 -0.4644 0.1337 -0.1043 -0.0172 -0.0008 10 FE1 2px 0.1643 0.1275 0.6172 -0.0260 -0.0362 0.5308 -0.2132 0.2878 0.1088 -0.0036 11 FE1 2px -0.0905 -0.4220 -1.1531 0.6293 0.0852 -0.6827 0.2469 3.2343 0.2705 -0.0487 12 FE1 2pz -0.0005 -0.0238 -0.0280 0.2170 1.1343 -0.0449 -0.4503 -0.0643 0.0712 -0.0087 13 FE1 2pz 0.0005 -0.0054 -0.0196 0.1492 0.7849 -0.0316 -0.3157 -0.0479 0.0567 -0.0137 14 FE1 2pz -0.0024 -0.0189 0.0128 -0.0902 -0.4825 0.0186 0.1947 0.0358 -0.0510 0.0260 15 FE1 2pz 0.1454 0.3110 0.0163 0.1456 0.7573 0.0805 0.0023 -0.0717 0.1944 -0.0460 16 FE1 2pz 0.0543 0.8980 -0.5071 -0.1637 0.1668 -0.0349 0.4030 -0.4708 3.8857 -0.2356 17 FE1 3d0 -0.0018 -0.0034 0.0011 0.0008 0.0043 0.0010 -0.0001 -0.0009 0.0005 0.0014 18 FE1 3d0 0.0206 0.0556 -0.0098 -0.0061 -0.0325 -0.0172 -0.0294 0.0115 -0.0093 -0.0249 19 FE1 3d0 -0.4114 -1.1569 0.0057 -0.0873 -0.2021 0.0882 0.0943 -0.2506 0.2242 0.0511 20 FE1 3d1+ 0.0024 -0.0034 -0.0038 -0.0027 0.0010 -0.0015 0.0008 0.0041 0.0003 0.0001 21 FE1 3d1+ -0.0348 0.0377 0.0064 0.0208 -0.0070 0.0083 -0.0037 -0.0280 -0.0050 -0.0012 22 FE1 3d1+ 0.3341 -0.0847 0.0663 -0.0286 0.0011 -0.0645 0.0235 -0.6138 -0.0625 0.0083 23 FE1 3d2+ 0.0032 0.0016 -0.0006 -0.0009 0.0002 0.0006 -0.0001 -0.0037 -0.0012 0.0000 24 FE1 3d2+ -0.0233 -0.0185 0.0117 -0.0040 -0.0006 -0.0023 0.0003 0.0131 0.0091 0.0006 25 FE1 3d2+ 0.4711 -0.1384 -0.4422 0.1745 0.0427 -0.0935 0.0459 0.8058 -0.0063 -0.0122 26 FE1 4f0 -0.0004 -0.0012 0.0001 0.0012 0.0050 0.0007 0.0038 0.0005 0.0019 0.0051 27 FE1 4f1+ -0.0011 0.0016 0.0038 -0.0025 0.0002 0.0005 -0.0002 0.0001 -0.0003 -0.0001 28 FE1 4f2+ 0.0008 -0.0032 -0.0005 0.0024 -0.0001 -0.0022 0.0007 0.0033 0.0005 0.0000 29 FE1 4f3+ -0.0008 0.0019 -0.0009 -0.0006 -0.0031 -0.0003 0.0016 0.0001 0.0020 0.0025 30 FE2 1s 0.0059 0.0441 -0.0105 0.0020 0.0093 -0.0033 0.0105 0.0165 0.1320 1.4795 31 FE2 1s -0.0158 -0.0375 0.0028 0.0063 0.0210 0.0120 0.0437 0.0126 0.1238 1.5269 32 FE2 1s 0.0397 0.1273 -0.0186 -0.0112 -0.0377 -0.0283 -0.0713 -0.0023 -0.0703 -0.9663 33 FE2 1s -0.1721 -1.1599 0.1494 0.0688 0.1625 0.0953 0.1268 0.0491 -0.3472 0.8808 34 FE2 1s -0.0239 -0.4878 -1.0286 -0.2831 1.0156 0.2281 0.9358 -1.3442 8.6938 -0.7309 35 FE2 1s 0.0359 0.1311 -0.0912 -0.0437 0.1051 0.0074 0.0290 -0.1910 0.5275 -0.0165 36 FE2 2px -0.0858 0.0148 -0.1063 1.1637 -0.2398 -0.1576 0.0231 -0.3154 0.0004 0.0016 37 FE2 2px -0.0242 0.0040 -0.0769 0.7952 -0.1648 -0.1119 0.0174 -0.2361 -0.0002 0.0013 38 FE2 2px -0.0566 0.0108 0.0586 -0.4634 0.0979 0.0761 -0.0145 0.1779 0.0017 -0.0013 39 FE2 2px 0.5214 -0.0735 0.5167 0.3071 -0.1038 -0.0540 -0.0285 -0.6282 0.0337 0.0108 40 FE2 2px -0.1481 0.0100 -2.4666 -0.7918 0.0936 -0.2369 0.3006 -2.3872 -0.5306 0.0270 41 FE2 2pz 0.0170 0.0157 0.0808 0.1192 0.4281 0.3641 1.0985 -0.0149 0.0634 0.0053 42 FE2 2pz 0.0056 0.0002 0.0548 0.0818 0.2945 0.2535 0.7666 -0.0114 0.0524 0.0159 43 FE2 2pz 0.0078 0.0236 -0.0321 -0.0496 -0.1822 -0.1581 -0.4784 0.0104 -0.0511 -0.0417 44 FE2 2pz -0.0210 -0.2718 0.0578 0.1194 0.5184 0.2131 0.5609 -0.0258 0.1954 0.2482 45 FE2 2pz -0.0909 -0.7290 -0.3776 -0.1732 0.2926 0.0163 0.0536 -0.6577 3.9757 -0.0585 46 FE2 3d0 0.0000 -0.0025 -0.0007 -0.0006 -0.0026 -0.0014 -0.0029 0.0006 -0.0013 -0.0033 47 FE2 3d0 0.0025 0.0407 -0.0027 0.0084 0.0438 0.0053 0.0034 -0.0039 0.0046 0.0038 48 FE2 3d0 0.0003 -0.6024 0.1766 0.0483 0.0415 0.0519 0.1762 0.0693 -0.0259 0.2152 49 FE2 3d1+ -0.0043 0.0004 0.0016 0.0013 -0.0004 0.0033 -0.0011 0.0013 0.0001 0.0001 50 FE2 3d1+ 0.0328 -0.0020 -0.0001 -0.0173 0.0029 -0.0203 0.0067 -0.0208 -0.0002 0.0000 51 FE2 3d1+ 0.3431 -0.1988 -0.5032 -0.0304 0.0174 -0.1877 0.1010 -0.5240 -0.0908 0.0065 52 FE2 3d2+ -0.0017 0.0004 0.0029 0.0015 -0.0004 0.0000 -0.0001 0.0028 -0.0003 0.0000 53 FE2 3d2+ 0.0120 -0.0083 -0.0107 -0.0125 0.0037 -0.0050 0.0023 -0.0117 0.0029 0.0002 54 FE2 3d2+ 0.1588 0.1215 -0.5971 -0.0856 -0.0251 -0.0541 0.0662 -0.6479 -0.1430 0.0071 55 FE2 4f0 0.0012 0.0023 0.0003 0.0009 0.0045 0.0001 -0.0010 -0.0005 0.0021 -0.0032 56 FE2 4f1+ -0.0020 0.0003 0.0027 0.0006 -0.0002 -0.0016 0.0003 -0.0015 0.0003 0.0000 57 FE2 4f2+ 0.0020 -0.0013 0.0012 0.0022 -0.0003 -0.0020 0.0004 0.0020 0.0009 0.0000 58 FE2 4f3+ 0.0009 0.0012 0.0002 0.0004 0.0009 0.0009 0.0030 0.0004 -0.0019 0.0035 59 H1 1s 0.1046 -0.2551 0.0668 0.0202 -0.0201 0.0307 0.0050 -0.0100 0.0119 0.0032 60 H1 1s -0.6151 1.5965 -1.1217 0.0243 0.1234 -0.2547 0.0068 0.2279 -0.1515 -0.1532 61 H23 1s -0.2367 -0.3903 -0.0214 -0.0283 -0.0161 0.0022 0.0412 -0.0222 0.0097 0.0056 62 H23 1s 1.4585 2.6243 0.8180 0.0315 0.1215 0.0108 -0.3671 -0.0056 -0.0014 -0.2872 63 O1 1s -0.1350 -0.0663 0.2116 -0.0207 -0.0041 0.0287 -0.0264 -0.0380 0.0187 -0.0485 64 O1 1s -0.3257 -0.3672 0.7656 -0.0978 0.0076 0.0687 -0.1113 -0.1358 0.0768 -0.1331 65 O1 2px -0.0088 0.0250 -0.0123 0.0225 -0.0072 0.0152 -0.0010 0.0023 -0.0013 -0.0148 66 O1 2px 0.1029 -0.3158 0.1390 -0.0691 -0.0165 -0.0002 0.0562 -0.0307 0.0232 0.1489 67 O1 2px 0.5847 -1.5028 2.9877 0.0385 -0.2379 0.7244 -0.2276 -0.6580 0.3460 0.2134 68 O1 2pz -0.0107 0.0022 0.0074 0.0019 0.0050 0.0029 -0.0002 0.0070 -0.0012 -0.0028 69 O1 2pz 0.0795 -0.0215 -0.0225 0.0429 0.0124 -0.0602 0.0367 -0.0677 0.0375 0.0261 70 O1 2pz -0.4515 -0.0537 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-0.3283 82 O23 2pz 0.0231 -0.0023 -0.0085 0.0018 0.0098 -0.0015 0.0036 -0.0046 -0.0019 -0.0054 83 O23 2pz -0.1739 0.0302 0.0252 -0.0370 0.0441 0.0799 0.0106 0.0318 0.0689 0.0520 84 O23 2pz 0.4083 -0.7454 0.0444 0.2531 0.2433 0.0441 0.0844 1.2006 1.1534 -0.2138 85 O23 3d2- 0.0077 0.0437 0.0185 -0.0072 0.0034 -0.0054 -0.0043 0.0005 -0.0034 -0.0161 86 O23 3d1- -0.0052 -0.0038 0.0086 0.0001 0.0075 0.0086 0.0038 0.0166 0.0085 0.0103 87 O23 3d0 0.0060 -0.0134 0.0068 -0.0014 -0.0095 0.0066 0.0162 -0.0045 0.0006 0.0042 88 O23 3d1+ 0.0092 -0.0071 0.0008 0.0149 0.0054 -0.0138 0.0075 0.0191 0.0040 0.0057 89 O23 3d2+ -0.0085 -0.0144 0.0409 -0.0054 0.0002 0.0046 -0.0008 -0.0057 -0.0001 0.0094 90 N12 1s -0.0316 -0.0499 -0.0495 0.0076 -0.0363 -0.0359 0.0236 0.1431 0.1568 -0.0039 91 N12 2px 0.2655 -0.0183 -0.1191 0.0316 0.0010 0.0023 -0.0010 0.1189 0.0103 0.0001 92 N12 2px -0.7505 0.0024 0.6178 -0.1409 0.0294 0.1036 -0.0408 -0.6508 -0.0165 0.0335 93 N12 2py -0.0239 0.0954 0.0238 -0.0045 0.0053 -0.0036 -0.0116 0.0189 0.0183 0.0022 94 N12 2py 0.1289 -0.4647 -0.0609 0.0165 0.0780 0.1071 0.0142 -0.1552 -0.0561 0.0467 95 N12 2pz -0.1634 -0.1071 -0.0242 0.0085 0.0155 -0.0162 0.0179 0.0066 0.0969 0.0014 96 N12 2pz 0.4460 0.4212 0.2240 -0.0380 0.0456 0.1517 -0.1581 -0.1474 -0.5544 0.0297 97 N3 1s 0.0469 0.0239 0.0192 -0.0324 -0.0344 0.0271 0.0017 -0.1572 0.0844 -0.0019 98 N3 2px 0.0644 -0.1333 -0.0278 0.0028 -0.0147 0.0282 0.0005 0.0303 0.0068 0.0006 99 N3 2px -0.0460 0.4718 0.2181 -0.0492 -0.0425 0.0248 -0.0457 -0.2519 -0.0200 -0.0322 100 N3 2pz 0.0461 -0.0199 0.0135 -0.0172 -0.0085 0.0206 -0.0012 -0.0693 0.0563 0.0003 101 N3 2pz 0.0168 0.0135 -0.1594 0.1128 0.0760 -0.1566 0.0066 0.4022 -0.2779 0.0099 102 N45 1s 0.0360 -0.0804 -0.0797 -0.0320 0.0279 0.0000 0.0428 -0.1030 -0.1843 0.0152 103 N45 2px 0.5058 -0.0376 -0.1466 0.0125 -0.0061 -0.0226 0.0109 -0.1007 -0.0312 0.0031 104 N45 2px -1.1107 -0.0102 0.7562 0.0125 -0.0274 0.0862 -0.1094 0.4410 0.1685 0.0470 105 N45 2py -0.0183 0.0247 0.0142 -0.0003 0.0107 -0.0063 -0.0055 0.0043 -0.0339 0.0033 106 N45 2py 0.0889 -0.1351 0.0819 0.0666 -0.1190 -0.0030 -0.0647 0.0244 0.1469 0.0877 107 N45 2pz 0.2812 0.0072 0.0108 0.0197 0.0179 -0.0025 0.0164 0.0079 0.0791 -0.0041 108 N45 2pz -0.6375 -0.0652 -0.1547 -0.1172 -0.0119 0.0434 0.0736 -0.0864 -0.5076 -0.0244 109 N6 1s -0.0230 -0.0319 0.1324 0.0542 0.0021 0.0288 -0.0044 0.1202 -0.0595 0.0060 110 N6 2px 0.2354 -0.0748 -0.0602 0.0037 -0.0038 -0.0187 0.0144 -0.0438 0.0139 -0.0017 111 N6 2px -0.4675 0.2465 0.3990 0.0855 0.0279 0.0932 -0.0312 0.2058 -0.0180 -0.0520 112 N6 2pz -0.3121 0.0996 -0.0389 -0.0225 0.0127 0.0128 0.0101 -0.0309 0.0238 -0.0019 113 N6 2pz 0.7579 -0.2897 0.3160 0.1651 -0.0345 -0.0215 0.0084 0.2170 -0.1589 -0.0142 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4755 -0.0204 0.0710 2 FE1 1s -1.5427 -0.0266 0.0916 3 FE1 1s 1.0062 0.0307 -0.0845 4 FE1 1s -1.0755 -0.0489 0.4192 5 FE1 1s 1.9997 -3.8623 -7.0861 6 FE1 1s -0.1164 -0.1972 -5.0789 7 FE1 2px -0.0061 0.0039 0.0031 8 FE1 2px -0.0051 0.0035 0.0026 9 FE1 2px 0.0045 -0.0039 -0.0022 10 FE1 2px -0.0152 0.0059 0.0286 11 FE1 2px -0.0178 0.2156 -0.0140 12 FE1 2pz -0.0049 0.0353 0.0029 13 FE1 2pz 0.0066 0.0293 0.0027 14 FE1 2pz -0.0359 -0.0277 -0.0046 15 FE1 2pz 0.4795 0.0558 0.1263 16 FE1 2pz -0.4730 1.4983 3.9222 17 FE1 3d0 0.0098 -0.0005 -0.0007 18 FE1 3d0 -0.0535 0.0098 0.0006 19 FE1 3d0 -0.3909 -0.1343 0.2393 20 FE1 3d1+ -0.0002 0.0003 0.0000 21 FE1 3d1+ 0.0025 -0.0017 0.0009 22 FE1 3d1+ 0.0057 -0.0551 -0.0094 23 FE1 3d2+ 0.0001 -0.0004 -0.0007 24 FE1 3d2+ -0.0014 0.0029 0.0036 25 FE1 3d2+ 0.0005 0.0162 -0.0354 26 FE1 4f0 0.0013 0.0013 -0.0002 27 FE1 4f1+ 0.0003 -0.0004 0.0002 28 FE1 4f2+ -0.0001 0.0001 -0.0001 29 FE1 4f3+ -0.0038 0.0015 0.0007 30 FE2 1s 0.8750 -0.0061 -0.0258 31 FE2 1s 0.9247 -0.0109 -0.0384 32 FE2 1s -0.6142 0.0176 0.0415 33 FE2 1s 0.7141 -0.2487 -0.3788 34 FE2 1s -1.8849 1.8738 7.4713 35 FE2 1s 0.1087 2.1152 4.6866 36 FE2 2px 0.0008 -0.0044 0.0032 37 FE2 2px 0.0007 -0.0039 0.0026 38 FE2 2px -0.0008 0.0042 -0.0018 39 FE2 2px -0.0031 -0.0423 0.0141 40 FE2 2px 0.0469 -0.0795 -0.0394 41 FE2 2pz -0.0092 -0.0093 0.0093 42 FE2 2pz -0.0019 -0.0065 0.0088 43 FE2 2pz -0.0165 0.0017 -0.0128 44 FE2 2pz 0.3834 0.1177 0.1277 45 FE2 2pz -0.5484 1.4429 4.0191 46 FE2 3d0 -0.0096 0.0002 0.0019 47 FE2 3d0 0.0617 0.0084 -0.0114 48 FE2 3d0 0.3090 -0.2146 -0.1127 49 FE2 3d1+ 0.0000 -0.0008 -0.0005 50 FE2 3d1+ 0.0000 0.0037 0.0025 51 FE2 3d1+ 0.0052 -0.0366 -0.0081 52 FE2 3d2+ 0.0002 -0.0003 -0.0005 53 FE2 3d2+ -0.0013 0.0011 0.0032 54 FE2 3d2+ 0.0189 -0.0089 -0.0220 55 FE2 4f0 0.0038 -0.0002 0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0001 57 FE2 4f2+ -0.0001 0.0001 0.0001 58 FE2 4f3+ 0.0016 0.0008 -0.0007 59 H1 1s -0.0020 -0.0090 -0.0006 60 H1 1s 0.0588 0.1450 -0.0449 61 H23 1s -0.0014 -0.0154 -0.0046 62 H23 1s 0.0691 0.2246 -0.0116 63 O1 1s 0.0117 0.0234 -0.0016 64 O1 1s 0.0336 0.0412 0.0015 65 O1 2px 0.0041 -0.0045 -0.0009 66 O1 2px -0.0475 0.0084 0.0129 67 O1 2px -0.0906 -0.4296 0.1308 68 O1 2pz -0.0087 -0.0009 0.0024 69 O1 2pz 0.0982 0.0082 -0.0139 70 O1 2pz -0.3668 0.1175 0.5886 71 O1 3d0 -0.0018 0.0012 -0.0004 72 O1 3d1+ -0.0216 -0.0013 -0.0022 73 O1 3d2+ 0.0027 0.0014 -0.0008 74 O23 1s 0.0274 0.0585 -0.0184 75 O23 1s 0.0838 0.1250 -0.0495 76 O23 2px -0.0038 0.0031 -0.0005 77 O23 2px 0.0442 0.0005 -0.0026 78 O23 2px 0.0349 0.2326 -0.0595 79 O23 2py -0.0060 0.0071 0.0000 80 O23 2py 0.0695 -0.0149 -0.0041 81 O23 2py 0.0715 0.5622 -0.0505 82 O23 2pz -0.0171 -0.0017 0.0049 83 O23 2pz 0.1922 0.0172 -0.0300 84 O23 2pz -0.7838 0.4239 1.1922 85 O23 3d2- 0.0049 0.0024 -0.0022 86 O23 3d1- 0.0362 0.0059 0.0044 87 O23 3d0 -0.0034 0.0014 -0.0003 88 O23 3d1+ 0.0207 0.0019 0.0015 89 O23 3d2+ -0.0021 -0.0038 -0.0006 90 N12 1s -0.0392 0.1111 -0.0046 91 N12 2px -0.0054 0.0258 -0.0182 92 N12 2px -0.0474 -0.1508 0.1263 93 N12 2py -0.0048 0.0390 -0.0271 94 N12 2py -0.0955 -0.2322 0.1737 95 N12 2pz -0.0098 0.0440 0.0104 96 N12 2pz 0.0043 -0.2153 -0.1608 97 N3 1s -0.0191 0.0520 0.0077 98 N3 2px -0.0035 -0.0151 0.0109 99 N3 2px 0.0734 0.0899 -0.0903 100 N3 2pz -0.0084 0.0264 0.0075 101 N3 2pz 0.0100 -0.1058 -0.0957 102 N45 1s 0.0378 0.0556 -0.0247 103 N45 2px 0.0031 0.0233 0.0049 104 N45 2px 0.0246 -0.1463 -0.0316 105 N45 2py 0.0025 0.0371 0.0118 106 N45 2py 0.0647 -0.2298 -0.0744 107 N45 2pz -0.0091 -0.0049 0.0163 108 N45 2pz 0.0280 -0.0433 -0.1890 109 N6 1s 0.0162 0.0306 -0.0126 110 N6 2px -0.0018 -0.0244 -0.0076 111 N6 2px -0.0389 0.1434 0.0489 112 N6 2pz -0.0025 0.0018 0.0105 113 N6 2pz 0.0028 -0.0338 -0.0961 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9851 1.9736 1.9707 1.9705 1.9661 1.0225 1 FE1 2py 0.0678 0.0321 -0.0056 0.0808 -0.0002 -0.0077 0.0042 0.0133 -0.0061 0.0003 2 FE1 2py 0.4455 0.2118 -0.0370 0.5378 -0.0014 -0.0528 0.0286 0.0913 -0.0421 0.0025 3 FE1 2py 0.2303 0.1085 -0.0024 0.3059 -0.0040 -0.0199 0.0134 0.0437 -0.0162 -0.0028 4 FE1 2py 0.0287 -0.0128 -0.0001 -0.0071 0.0343 0.0070 -0.0165 -0.0551 0.0740 -0.0262 5 FE1 2py 0.1349 0.0921 -0.0999 -0.1849 -0.0550 -0.0073 0.0026 0.0024 -0.0194 0.0217 6 FE1 3d2- 0.0103 0.0083 -0.0228 -0.0186 -0.0016 0.0185 0.0117 0.0460 -0.0233 0.2188 7 FE1 3d2- 0.0194 0.0127 -0.0240 -0.0278 -0.0045 0.0184 0.0068 0.0271 -0.0176 0.0739 8 FE1 3d2- 0.0379 -0.0068 -0.0540 -0.0418 0.0704 -0.0489 0.0034 0.0059 0.0066 0.0070 9 FE1 3d1- 0.0117 0.0151 -0.0314 -0.0268 -0.0025 -0.0313 0.0152 0.0487 -0.0130 -0.5792 10 FE1 3d1- 0.0263 0.0222 -0.0361 -0.0412 -0.0051 -0.0229 0.0082 0.0246 -0.0159 -0.1854 11 FE1 3d1- 0.1167 0.0829 -0.0810 -0.1650 -0.0654 0.0029 0.0114 0.0379 -0.0615 0.0591 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0016 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0012 -0.0004 -0.0020 0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0017 0.0007 -0.0033 0.0001 0.0009 -0.0004 -0.0013 -0.0008 0.0002 15 FE2 2py 0.0237 -0.0824 -0.0361 0.0105 -0.0621 -0.0075 0.0002 0.0008 0.0170 -0.0008 16 FE2 2py 0.1566 -0.5448 -0.2398 0.0700 -0.4182 -0.0520 0.0011 0.0058 0.1184 -0.0056 17 FE2 2py 0.0787 -0.2766 -0.1095 0.0367 -0.2226 -0.0166 0.0017 0.0039 0.0411 0.0041 18 FE2 2py 0.0455 -0.0206 -0.0190 -0.0425 0.0486 0.0358 0.0001 0.0312 -0.1426 0.0272 19 FE2 2py 0.0057 -0.1162 -0.0586 0.0447 0.2471 -0.0335 -0.0085 -0.0263 0.0137 -0.0252 20 FE2 3d2- 0.0014 -0.0106 -0.0188 0.0074 0.0400 0.0391 -0.0051 0.0073 0.0945 -0.2320 21 FE2 3d2- -0.0003 -0.0160 -0.0167 0.0097 0.0453 0.0278 -0.0032 0.0020 0.0586 -0.0618 22 FE2 3d2- 0.0638 0.0016 -0.0636 -0.0698 0.0519 0.0086 -0.0031 0.0124 0.0270 0.0065 23 FE2 3d1- 0.0033 0.0166 0.0359 -0.0079 -0.0628 0.0520 -0.0052 -0.0163 -0.1011 -0.6037 24 FE2 3d1- 0.0009 0.0264 0.0340 -0.0099 -0.0746 0.0346 -0.0011 -0.0042 -0.0587 -0.1348 25 FE2 3d1- 0.0310 0.0960 0.0173 -0.0770 -0.1823 0.0549 0.0001 0.0373 -0.0793 0.0665 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0018 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0015 0.0002 0.0010 0.0021 0.0002 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0016 -0.0003 0.0006 29 H23 1s -0.0436 0.0323 -0.1458 0.0424 0.0007 0.0802 -0.0718 -0.2741 -0.1465 -0.0001 30 H23 1s -0.0843 0.0125 0.0752 0.0938 -0.1146 0.0382 -0.0322 -0.1046 -0.0653 0.0009 31 O1 2py 0.0273 -0.0161 0.0035 -0.0051 0.0103 0.4672 0.3568 0.0340 0.0620 0.0062 32 O1 2py 0.0131 -0.0125 0.0103 0.0063 -0.0008 0.3859 0.3024 0.0292 0.0562 0.0016 33 O1 2py -0.0826 0.0096 0.0950 0.0868 -0.1109 0.0962 0.0856 0.0077 0.0093 -0.0041 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0013 0.0039 0.0009 0.0010 -0.0006 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0004 -0.0022 -0.0019 -0.0001 -0.0004 0.0010 36 O23 1s 0.2676 -0.1751 0.5153 -0.1453 0.0392 -0.0227 -0.0201 -0.0822 -0.0544 0.0008 37 O23 1s -0.3870 0.2209 -0.5379 0.2377 -0.1317 0.0893 0.0378 0.1764 0.0760 0.0105 38 O23 2px -0.0356 0.0189 0.0311 -0.0110 -0.0133 -0.4443 0.6642 0.0230 0.1353 -0.0129 39 O23 2px -0.0428 0.0219 0.0225 0.0013 -0.0279 -0.3627 0.5561 0.0211 0.1082 -0.0028 40 O23 2px 0.0144 0.0073 -0.0039 -0.0242 0.0032 -0.0878 0.1421 -0.0145 0.0232 0.0118 41 O23 2py -0.0108 0.0037 0.0522 -0.0268 -0.0048 0.0665 -0.2076 0.6601 0.2902 -0.0061 42 O23 2py -0.0505 0.0175 0.0562 0.0159 -0.0557 0.0589 -0.1761 0.5573 0.2429 0.0008 43 O23 2py -0.1375 0.0178 0.1743 0.1347 -0.1934 0.0296 -0.0575 0.1252 0.0446 0.0119 44 O23 2pz -0.0420 -0.0712 -0.0462 0.0075 0.0274 -0.0311 0.1227 0.3694 -0.6930 0.0595 45 O23 2pz -0.0522 -0.0918 -0.0298 0.0389 0.0664 -0.0373 0.1015 0.2966 -0.5556 0.0520 46 O23 2pz 0.1087 0.1395 -0.0528 -0.1862 -0.2143 0.0510 0.0318 0.1085 -0.1332 0.0696 47 O23 3d2- -0.0095 0.0060 -0.0172 0.0054 -0.0019 0.0066 -0.0076 -0.0121 -0.0068 -0.0006 48 O23 3d1- -0.0018 -0.0052 0.0008 0.0020 0.0041 -0.0005 0.0010 -0.0047 -0.0012 -0.0034 49 O23 3d0 0.0007 -0.0003 0.0082 -0.0018 -0.0014 -0.0021 0.0026 0.0121 0.0126 0.0004 50 O23 3d1+ -0.0018 -0.0040 0.0001 0.0016 0.0028 0.0023 -0.0037 -0.0001 -0.0013 -0.0030 51 O23 3d2+ 0.0044 -0.0029 0.0101 -0.0033 0.0009 -0.0033 -0.0030 0.0116 0.0050 -0.0004 52 N12 1s 0.0742 0.0389 -0.0591 -0.0944 -0.0060 -0.0102 0.0022 0.0052 -0.0079 0.0082 53 N12 2px -0.1851 -0.0956 0.1479 0.2397 0.0123 0.0257 -0.0027 -0.0111 0.0167 -0.0201 54 N12 2px -0.1845 -0.0928 0.1541 0.2394 0.0001 0.0332 -0.0098 -0.0134 0.0157 -0.0374 55 N12 2py -0.3153 -0.1628 0.2533 0.4091 0.0209 0.0426 -0.0106 -0.0217 0.0334 -0.0428 56 N12 2py -0.3998 -0.2058 0.3137 0.5158 0.0287 0.0484 -0.0076 -0.0204 0.0383 -0.0816 57 N12 2pz -0.2637 -0.1358 0.2107 0.3412 0.0172 0.0306 -0.0070 -0.0169 0.0238 -0.0380 58 N12 2pz -0.3106 -0.1669 0.2442 0.4065 0.0387 0.0364 -0.0111 -0.0282 0.0527 -0.0697 59 N3 2py 0.0024 0.0012 -0.0013 -0.0028 -0.0002 -0.0007 0.0006 -0.0022 0.0022 -0.0039 60 N3 2py -0.0401 -0.0236 0.0227 0.0509 0.0157 -0.0038 -0.0009 0.0043 0.0043 -0.0080 61 N45 1s 0.0140 -0.0530 -0.0380 0.0079 0.1199 -0.0127 -0.0010 -0.0044 0.0156 -0.0121 62 N45 2px -0.0359 0.1300 0.0940 -0.0174 -0.3018 0.0311 0.0044 0.0081 -0.0320 0.0308 63 N45 2px -0.0503 0.1215 0.1040 0.0015 -0.2935 0.0183 0.0060 0.0067 -0.0390 0.0352 64 N45 2py -0.0614 0.2218 0.1606 -0.0301 -0.5165 0.0504 0.0027 0.0183 -0.0637 0.0583 65 N45 2py -0.0811 0.2899 0.2016 -0.0391 -0.6614 0.0598 0.0032 0.0253 -0.0649 0.0876 66 N45 2pz 0.0510 -0.1825 -0.1317 0.0242 0.4230 -0.0354 -0.0029 -0.0111 0.0474 -0.0487 67 N45 2pz 0.0356 -0.2049 -0.1308 0.0511 0.4652 -0.0745 -0.0032 -0.0378 0.0748 -0.0740 68 N6 2py 0.0004 -0.0020 -0.0013 0.0001 0.0039 -0.0016 0.0020 0.0008 -0.0038 0.0023 69 N6 2py 0.0040 0.0351 0.0081 -0.0197 -0.0670 0.0136 0.0002 0.0054 0.0035 0.0124 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0124 0.9918 0.9817 0.0215 0.0192 0.0182 0.0136 0.0092 0.0069 0.0062 1 FE1 2py 0.0005 0.0011 -0.0011 0.0075 0.0086 0.0175 -0.0002 -0.0346 0.0083 -0.0323 2 FE1 2py 0.0035 0.0079 -0.0077 0.0607 0.0711 0.1439 -0.0016 -0.3065 0.0756 -0.3017 3 FE1 2py -0.0052 -0.0019 0.0025 -0.0200 -0.0058 -0.0343 0.0010 0.1791 -0.0633 0.2388 4 FE1 2py 0.0069 -0.0422 -0.0007 -0.0049 -0.2026 -0.3766 0.0069 0.3523 0.0001 0.5969 5 FE1 2py 0.0278 0.0399 -0.0250 0.0150 0.0283 0.0204 0.0025 0.0484 0.1311 -0.0845 6 FE1 3d2- -0.5850 -0.5851 -0.2195 0.0832 -0.0137 -0.0209 -0.0042 0.1710 -0.1913 -0.3341 7 FE1 3d2- -0.1767 -0.1706 -0.0696 -0.0632 -0.0117 0.0012 0.0035 -0.2256 0.2510 0.6502 8 FE1 3d2- 0.0459 0.0039 -0.0382 0.0779 0.0256 0.0461 -0.0052 -0.0583 0.1370 -0.0175 9 FE1 3d1- -0.2330 -0.2343 0.5812 -0.0616 0.0397 -0.0267 0.0034 0.1028 0.3980 -0.2678 10 FE1 3d1- -0.0696 -0.0658 0.1830 0.0270 -0.0630 0.0095 -0.0041 -0.1484 -0.7213 0.5872 11 FE1 3d1- 0.0334 0.0907 -0.0239 -0.0477 0.1259 0.2035 -0.0020 -0.0683 -0.0689 -0.2871 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0101 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 -0.0003 0.0001 0.0049 0.0000 0.0016 -0.0001 0.0050 0.0032 -0.0023 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0026 0.0025 0.0059 0.0002 0.0018 0.0124 -0.0069 15 FE2 2py 0.0008 -0.0014 -0.0015 0.0180 -0.0058 -0.0198 0.0001 -0.0307 0.0236 0.0138 16 FE2 2py 0.0059 -0.0100 -0.0108 0.1449 -0.0466 -0.1618 0.0009 -0.2672 0.2135 0.1266 17 FE2 2py -0.0058 0.0029 0.0035 -0.0394 0.0169 0.0410 0.0018 0.1648 -0.1609 -0.0960 18 FE2 2py 0.0062 0.0495 0.0127 -0.3549 0.1211 0.5182 -0.0320 0.3988 -0.3818 -0.4024 19 FE2 2py 0.0305 -0.0433 -0.0208 0.0652 -0.0289 0.0037 -0.0097 0.1164 0.0309 0.0169 20 FE2 3d2- -0.6011 0.5999 -0.2271 0.0703 0.0223 0.1040 0.0012 0.1372 0.0441 0.2318 21 FE2 3d2- -0.1324 0.1249 -0.0555 -0.0666 -0.0223 -0.1003 -0.0014 -0.2146 -0.1166 -0.4343 22 FE2 3d2- 0.0456 -0.0034 -0.0240 -0.0508 -0.0032 -0.1263 -0.0157 -0.1178 0.0920 -0.1066 23 FE2 3d1- 0.2342 -0.2317 -0.5984 0.0713 -0.0146 0.0081 -0.0034 -0.1111 -0.2416 -0.0752 24 FE2 3d1- 0.0454 -0.0409 -0.1280 -0.0526 0.0196 -0.0093 0.0053 0.1946 0.4752 0.1838 25 FE2 3d1- -0.0326 0.0905 0.0414 -0.2411 0.0696 0.2004 -0.0269 0.0215 -0.0878 -0.2614 26 FE2 4f3- -0.0001 0.0001 0.0000 0.0001 0.0000 0.0001 0.0100 0.0000 -0.0003 -0.0002 27 FE2 4f2- 0.0010 -0.0008 0.0001 -0.0047 0.0000 -0.0026 0.0002 -0.0090 0.0000 -0.0041 28 FE2 4f1- -0.0004 0.0000 0.0005 -0.0007 -0.0017 -0.0045 0.0002 0.0074 0.0127 -0.0040 29 H23 1s -0.0381 0.0024 0.0434 -0.0438 -0.5317 0.2181 -0.0071 -0.1747 -0.0975 -0.0052 30 H23 1s -0.0777 0.0009 0.0686 -0.1067 -0.6569 0.2642 -0.0178 -0.1457 -0.0534 0.0123 31 O1 2py 0.0455 -0.0050 0.0649 0.6290 -0.0683 0.2082 -0.5557 0.2006 0.0416 -0.0016 32 O1 2py 0.0389 -0.0042 0.0621 -0.3653 0.0560 -0.1508 0.5271 -0.2497 -0.1261 -0.0009 33 O1 2py -0.0406 0.0011 0.0432 -0.1755 0.0334 -0.0659 0.3443 -0.1972 -0.1556 0.0434 34 O1 3d2- 0.0010 0.0002 0.0013 0.0131 0.0078 -0.0030 0.0418 -0.0590 -0.1064 0.0063 35 O1 3d1- -0.0006 -0.0008 -0.0006 0.0103 -0.0046 -0.0079 -0.0047 0.0028 0.0729 0.1482 36 O23 1s -0.0876 -0.0018 0.0648 0.1886 -0.3468 0.1346 -0.0034 -1.1056 -0.0278 -0.0661 37 O23 1s 0.1349 0.0188 -0.0855 -0.1462 0.2621 -0.0290 -0.0082 -0.2342 0.1135 -0.1205 38 O23 2px 0.0103 -0.0005 -0.1066 -0.7543 -0.4534 0.0080 -0.9083 0.0035 0.1077 -0.0314 39 O23 2px 0.0192 0.0052 -0.1053 0.3715 0.0511 0.1169 0.8472 0.0965 0.0873 -0.0444 40 O23 2px 0.0303 0.0034 -0.0341 0.2086 -0.0290 0.0508 0.5438 -0.0105 0.0885 -0.0351 41 O23 2py 0.1122 -0.0136 -0.0499 0.0189 -0.9458 0.4470 0.5231 0.4243 0.2384 -0.0806 42 O23 2py 0.1143 -0.0020 -0.0542 -0.1270 0.2156 -0.1157 -0.4995 -0.3505 -0.0597 -0.0466 43 O23 2py -0.0298 0.0122 0.0285 -0.0691 0.0472 -0.0524 -0.3333 -0.4480 -0.1643 0.0105 44 O23 2pz -0.0317 0.1837 0.0157 0.2499 -0.4657 -1.0638 -0.0090 0.1294 -0.0851 -0.2576 45 O23 2pz -0.0158 0.1638 0.0061 -0.0720 0.2672 0.5708 0.0132 -0.1443 0.1266 0.0605 46 O23 2pz 0.0044 0.1193 -0.0024 -0.1902 0.2307 0.2609 0.0131 -0.2056 0.1563 0.0403 47 O23 3d2- -0.0028 -0.0001 0.0045 0.0022 -0.0548 0.0202 -0.0438 -0.1271 -0.1791 0.0353 48 O23 3d1- -0.0014 -0.0055 0.0004 0.0033 -0.0117 -0.0138 0.0048 0.0350 -0.0011 0.1337 49 O23 3d0 0.0011 -0.0017 -0.0039 -0.0060 0.0354 -0.0410 0.0002 -0.0975 0.2158 -0.0471 50 O23 3d1+ -0.0001 -0.0021 0.0010 -0.0113 -0.0005 0.0024 -0.0106 0.0178 -0.0857 -0.0950 51 O23 3d2+ 0.0029 0.0003 -0.0012 0.0124 0.0429 -0.0161 -0.0691 0.0015 -0.0185 -0.0109 52 N12 1s 0.0097 0.0131 -0.0095 0.0154 0.0054 0.0235 -0.0003 -0.0357 0.0157 -0.0336 53 N12 2px -0.0341 -0.0408 0.0235 -0.0352 -0.0134 -0.0474 0.0094 0.0484 -0.0277 0.1287 54 N12 2px -0.0556 -0.0511 0.0494 -0.0390 -0.0437 -0.0472 -0.0149 0.0123 -0.1612 0.2038 55 N12 2py -0.0541 -0.0669 0.0478 -0.0545 -0.0339 -0.0989 -0.0036 0.1098 -0.1007 0.2150 56 N12 2py -0.1061 -0.1237 0.0871 -0.0373 -0.0681 -0.0857 0.0084 -0.0983 -0.2002 0.4308 57 N12 2pz -0.0436 -0.0524 0.0417 -0.0339 -0.0227 -0.0643 0.0009 0.0867 -0.0945 0.1625 58 N12 2pz -0.0819 -0.1100 0.0650 -0.0251 -0.0939 -0.1392 0.0010 -0.0291 -0.1263 0.4204 59 N3 2py 0.0024 0.0018 0.0035 0.0034 -0.0052 -0.0080 0.0047 0.0129 -0.0244 -0.0043 60 N3 2py -0.0052 -0.0170 0.0006 0.0109 0.0063 0.0004 -0.0088 -0.0604 0.0389 0.0360 61 N45 1s 0.0141 -0.0169 -0.0131 0.0315 -0.0125 -0.0235 0.0002 -0.0305 0.0597 0.0322 62 N45 2px -0.0431 0.0473 0.0342 -0.0666 0.0202 0.0396 0.0098 0.0398 -0.1313 -0.0952 63 N45 2px -0.0560 0.0496 0.0457 -0.0132 0.0115 0.0792 0.0090 0.0148 -0.1058 -0.0191 64 N45 2py -0.0713 0.0812 0.0626 -0.1155 0.0446 0.0990 -0.0069 0.0854 -0.2422 -0.1481 65 N45 2py -0.1109 0.1252 0.0910 -0.0852 0.0181 0.0671 -0.0102 -0.1137 -0.1419 -0.1534 66 N45 2pz 0.0575 -0.0631 -0.0512 0.0730 -0.0290 -0.0705 0.0005 -0.0724 0.1943 0.1097 67 N45 2pz 0.0820 -0.1092 -0.0695 0.1997 -0.0506 -0.1175 0.0161 0.0643 0.1510 0.2195 68 N6 2py 0.0018 -0.0006 0.0015 0.0007 0.0045 0.0151 0.0059 0.0087 -0.0077 0.0085 69 N6 2py -0.0062 0.0184 0.0051 -0.0307 -0.0013 -0.0367 -0.0024 -0.0697 0.0180 -0.0620 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0357 0.0004 0.0461 0.0315 -0.0025 0.0135 0.0008 -0.0037 0.0000 -0.0305 2 FE1 2py 0.3346 0.0013 0.4452 0.3144 -0.0273 0.1344 0.0060 -0.0298 0.0012 -0.3324 3 FE1 2py -0.2818 -0.0058 -0.4235 -0.3525 0.0318 -0.1558 -0.0105 0.0493 -0.0004 0.4049 4 FE1 2py -0.4280 -0.1125 -0.5332 0.2490 0.5516 -0.2169 -0.0416 0.1790 0.0159 -0.4295 5 FE1 2py -0.1686 -0.1411 -0.1526 0.0404 -0.2882 0.0603 0.0072 -0.0352 -0.0018 -0.0113 6 FE1 3d2- 0.0719 -0.3220 -0.0632 -0.0540 0.0272 0.0333 -0.0023 0.0037 -0.0005 -0.1778 7 FE1 3d2- -0.0608 0.6774 0.1111 0.0919 0.0410 -0.0506 0.0122 -0.0384 -0.0016 0.4232 8 FE1 3d2- 0.0244 0.0582 0.0998 -0.0699 -0.0019 0.0290 0.0057 -0.0353 -0.0019 -0.3078 9 FE1 3d1- -0.2375 0.0037 0.1548 0.0438 0.0348 -0.0337 -0.0069 0.0302 0.0024 0.0983 10 FE1 3d1- 0.5100 0.1140 -0.2895 -0.1355 0.0877 0.1197 0.0283 -0.1235 -0.0102 -0.2177 11 FE1 3d1- 0.0494 -0.0274 0.0472 -0.2081 -0.1299 0.0677 -0.0246 0.0965 0.0063 0.3779 12 FE1 4f3- -0.0003 0.0002 -0.0005 0.0004 -0.0010 0.0004 0.0063 0.0056 -0.0591 0.0012 13 FE1 4f2- -0.0031 0.0120 -0.0019 -0.0277 0.0153 0.0087 0.0071 -0.0294 -0.0025 0.0644 14 FE1 4f1- 0.0224 0.0006 -0.0221 -0.0585 0.0024 0.0310 0.0116 -0.0516 -0.0039 -0.0662 15 FE2 2py -0.0113 -0.0442 -0.0245 0.0248 0.0109 -0.0140 0.0026 -0.0096 -0.0008 0.0126 16 FE2 2py -0.1031 -0.4128 -0.2290 0.2407 0.1062 -0.1441 0.0253 -0.0914 -0.0072 0.1371 17 FE2 2py 0.0853 0.3605 0.2251 -0.2700 -0.1127 0.1660 -0.0326 0.1187 0.0093 -0.1609 18 FE2 2py 0.2256 0.5573 0.3094 0.2119 -0.1786 0.4877 -0.0796 0.2992 0.0212 0.3379 19 FE2 2py 0.2010 0.1141 0.1516 0.0150 -0.0075 -0.3537 0.0355 -0.1168 -0.0076 -0.0835 20 FE2 3d2- -0.0158 -0.2212 0.2838 -0.0528 0.0429 -0.0267 0.0025 -0.0092 -0.0012 0.0972 21 FE2 3d2- -0.0610 0.4720 -0.6036 0.0919 -0.0651 0.1777 -0.0048 0.0081 0.0015 -0.2298 22 FE2 3d2- 0.0431 -0.0313 -0.1513 -0.0346 -0.0041 -0.0153 0.0149 -0.0583 -0.0051 0.1906 23 FE2 3d1- -0.3654 0.1153 0.1437 -0.0430 0.0486 0.0452 0.0041 -0.0202 -0.0015 0.0463 24 FE2 3d1- 0.7984 -0.2864 -0.2098 0.1279 -0.1580 -0.2918 -0.0135 0.0780 0.0065 -0.1058 25 FE2 3d1- 0.0399 0.1280 -0.0820 0.2233 -0.0988 0.1734 0.0113 -0.0446 -0.0033 0.2918 26 FE2 4f3- -0.0003 0.0002 -0.0005 0.0004 -0.0002 -0.0001 -0.0552 -0.0127 -0.0138 0.0003 27 FE2 4f2- -0.0059 -0.0111 -0.0014 0.0323 -0.0029 -0.0304 -0.0057 0.0259 0.0026 0.0295 28 FE2 4f1- -0.0006 0.0168 0.0126 -0.0396 0.0112 0.0131 0.0069 -0.0303 -0.0025 -0.0066 29 H23 1s -0.0630 -0.1805 0.0661 0.3852 -0.0430 -0.0709 -0.0088 0.0387 0.0020 0.0489 30 H23 1s -0.0447 -0.1171 0.0197 0.2334 0.0412 0.0169 -0.0206 0.0864 0.0052 0.0483 31 O1 2py -0.0060 0.1744 -0.0999 0.0586 -0.0045 0.0259 0.0546 -0.0525 0.0657 0.0187 32 O1 2py 0.0154 -0.3158 0.1823 -0.1669 0.0098 -0.0416 -0.0981 0.0893 -0.1172 -0.0374 33 O1 2py -0.0101 -0.1767 0.1065 -0.0867 0.1141 0.1109 0.1007 -0.0040 0.1427 0.1003 34 O1 3d2- -0.0032 -0.1965 0.1451 -0.2462 0.0989 0.1205 0.3760 -0.2294 0.4514 0.1908 35 O1 3d1- -0.1541 -0.0117 0.1471 -0.0174 -0.0325 0.1247 0.4557 0.1549 -0.3116 -0.6698 36 O23 1s -0.0269 0.0444 -0.0426 -0.5103 -0.4652 -0.4866 -0.1345 0.5963 0.0467 -0.0938 37 O23 1s -0.0243 -0.0584 -0.0673 -0.1745 -0.4529 -0.5559 -0.1744 0.7737 0.0623 -0.1705 38 O23 2px 0.0299 -0.1785 0.0817 -0.1865 0.0611 0.0360 0.0790 -0.0320 0.1176 -0.0293 39 O23 2px -0.0302 0.1011 -0.0979 0.5445 -0.1400 -0.1598 -0.1575 0.1275 -0.2026 0.0667 40 O23 2px -0.0178 0.0750 -0.0679 0.1124 0.0016 0.0223 0.1498 0.0973 0.2559 -0.0259 41 O23 2py 0.0435 0.0679 -0.0638 -0.1840 0.0949 0.1217 0.0018 -0.1905 -0.0863 -0.0111 42 O23 2py -0.0246 -0.4951 0.2012 0.5762 -0.2202 -0.3652 -0.0288 0.4553 0.1607 0.0373 43 O23 2py -0.0600 -0.2120 0.1036 0.0215 0.2295 0.2176 -0.1239 0.0746 -0.1425 0.1522 44 O23 2pz 0.0238 0.2058 0.3585 0.0307 0.0319 -0.0327 -0.0030 0.0180 0.0009 0.0913 45 O23 2pz -0.4541 -0.3857 -0.6539 -0.0471 0.0274 0.0633 0.0010 -0.0200 -0.0002 -0.3340 46 O23 2pz -0.6341 -0.5976 -0.9318 0.0351 0.0817 -0.0730 0.0027 -0.0078 -0.0002 0.2485 47 O23 3d2- -0.0685 -0.1645 0.1056 0.6206 0.0546 0.1161 -0.1716 -0.6004 -0.5117 0.1424 48 O23 3d1- 0.3054 0.1906 0.4744 0.0093 -0.2441 0.2452 -0.4741 -0.0943 0.3125 -0.2268 49 O23 3d0 0.0723 0.2046 -0.1432 -0.2640 0.0684 0.2440 0.2359 -0.9820 -0.0786 -0.1593 50 O23 3d1+ 0.3540 0.1243 0.1021 0.0277 -0.1031 0.0194 0.7931 0.2415 -0.5423 0.6433 51 O23 3d2+ 0.0336 -0.1353 0.1091 -0.6404 0.0795 0.0483 -0.5372 -0.0567 -0.8164 0.1359 52 N12 1s 0.0555 0.0286 0.0244 0.0182 0.2421 -0.0207 -0.0056 0.0239 0.0013 -0.0105 53 N12 2px -0.0985 -0.0040 -0.0529 -0.0183 -0.3770 0.0278 0.0135 -0.0525 -0.0040 0.0414 54 N12 2px 0.1226 0.1605 -0.0590 0.0232 0.6655 -0.0554 -0.0024 0.1628 -0.0681 0.0634 55 N12 2py -0.1435 -0.0407 -0.1143 -0.0379 -0.6628 0.0533 0.0224 -0.0940 -0.0054 0.0237 56 N12 2py 0.2394 0.2913 -0.1038 0.0243 1.2015 -0.0937 -0.0587 0.1564 0.0556 -0.0971 57 N12 2pz -0.1027 -0.0433 -0.1095 -0.0433 -0.5413 0.0497 0.0181 -0.0758 -0.0047 0.0088 58 N12 2pz 0.1665 0.2459 -0.0793 0.0738 1.0033 -0.0901 -0.0205 0.0850 0.0061 -0.2566 59 N3 2py 0.0126 -0.0152 -0.0095 -0.0012 -0.0041 0.0022 0.0008 -0.0012 -0.0005 -0.0221 60 N3 2py 0.0114 0.0085 -0.0003 -0.0042 0.0256 0.0006 0.0299 -0.0390 -0.0481 -0.1024 61 N45 1s 0.0007 -0.0566 -0.0417 0.0231 0.0083 0.2358 -0.0198 0.0639 0.0041 0.0377 62 N45 2px -0.0203 0.1473 0.0419 -0.0251 -0.0183 -0.3406 0.0316 -0.1082 -0.0068 -0.0682 63 N45 2px -0.1619 0.0730 -0.0452 0.0161 0.0485 0.6768 -0.1631 0.2512 0.0184 0.0393 64 N45 2py -0.0750 0.2394 0.1143 -0.0516 -0.0265 -0.5951 0.0572 -0.1908 -0.0125 -0.0990 65 N45 2py -0.2582 0.1403 -0.1595 0.0401 0.0633 1.3014 -0.0727 0.4106 0.0262 0.2136 66 N45 2pz 0.0706 -0.1980 -0.1170 0.0526 0.0158 0.5018 -0.0477 0.1605 0.0104 0.0787 67 N45 2pz 0.1898 -0.1681 0.1538 -0.0948 -0.0061 -0.9885 0.0785 -0.2498 -0.0161 -0.2923 68 N6 2py -0.0198 -0.0075 0.0217 -0.0038 0.0028 -0.0071 0.0005 -0.0035 -0.0001 0.0089 69 N6 2py 0.0117 0.0124 -0.0355 0.0061 -0.0099 0.0421 -0.0383 -0.0546 -0.0034 0.0691 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0102 -0.0579 0.0437 0.0166 -0.0021 0.0034 0.0051 -0.0016 0.0233 -0.0145 2 FE1 2py 0.1094 -0.6599 0.5335 0.1993 -0.0173 0.0417 0.0626 -0.0191 0.2847 -0.2124 3 FE1 2py -0.1420 0.8153 -0.6839 -0.2718 0.0345 -0.0580 -0.0862 0.0260 -0.3950 0.3995 4 FE1 2py 0.0399 -0.1409 0.5187 0.1157 -0.3255 0.1299 0.1606 -0.0191 0.4513 -1.5977 5 FE1 2py 0.0816 -0.0354 0.0761 -0.0203 -0.0530 0.0038 0.0054 0.0046 -0.0115 -0.0611 6 FE1 3d2- 0.1220 0.1134 -0.0486 0.0059 0.0049 -0.0007 -0.0011 0.0042 -0.0511 -0.1241 7 FE1 3d2- -0.2957 -0.3632 0.1441 0.0165 0.0114 -0.0060 -0.0053 -0.0117 0.1406 0.4995 8 FE1 3d2- 0.1609 0.1651 -0.0490 -0.0458 0.0918 -0.0212 -0.0295 0.0048 -0.1355 -0.1436 9 FE1 3d1- -0.0704 0.0561 -0.0495 -0.0198 -0.0115 0.0064 0.0087 -0.0004 0.0161 -0.2055 10 FE1 3d1- 0.1704 -0.2631 0.1480 0.0965 0.0667 -0.0280 -0.0350 -0.0006 -0.0366 0.8202 11 FE1 3d1- -0.0728 -0.1569 -0.0728 -0.0282 0.1248 -0.0206 -0.0114 0.0013 -0.0177 -0.4959 12 FE1 4f3- -0.0007 -0.0054 -0.0004 -0.0016 0.0178 0.0399 -0.0435 0.9932 0.0642 0.0000 13 FE1 4f2- -0.0755 -0.2096 0.1839 0.0822 0.3799 -0.1210 -0.1459 0.0441 -0.8273 -0.1149 14 FE1 4f1- 0.0823 -0.6066 -0.6401 -0.4203 -0.0583 0.0166 0.0173 0.0000 -0.0456 -0.0473 15 FE2 2py 0.0221 -0.0173 -0.0324 0.0611 0.0374 -0.0101 -0.0095 -0.0019 0.0187 0.0122 16 FE2 2py 0.2421 -0.1893 -0.3778 0.7210 0.4450 -0.1196 -0.1136 -0.0233 0.2304 0.1787 17 FE2 2py -0.3019 0.2396 0.4642 -0.8878 -0.5924 0.1578 0.1501 0.0306 -0.2986 -0.3185 18 FE2 2py 0.2876 0.0218 -0.3187 0.2201 0.6623 -0.1524 -0.1452 -0.0201 0.1167 1.0291 19 FE2 2py 0.0689 0.0151 -0.0778 0.0206 0.0244 -0.0036 -0.0060 -0.0024 -0.0173 0.0709 20 FE2 3d2- 0.2372 0.0088 0.0625 -0.0736 -0.0425 0.0317 0.0402 0.0048 -0.0474 0.0647 21 FE2 3d2- -0.5704 -0.0639 -0.1736 0.2536 0.1192 -0.0884 -0.1123 -0.0151 0.1466 -0.2231 22 FE2 3d2- 0.2919 0.0347 0.0997 -0.0409 -0.1268 0.0797 0.1104 0.0130 -0.0261 -0.3610 23 FE2 3d1- 0.1361 -0.0281 -0.0332 0.0704 0.0067 0.0076 0.0127 -0.0004 0.0079 -0.0975 24 FE2 3d1- -0.3185 0.1376 0.1073 -0.2906 -0.0291 -0.0110 -0.0231 0.0039 -0.0561 0.3640 25 FE2 3d1- 0.2825 -0.0302 -0.0399 -0.0606 0.1398 -0.0044 0.0174 0.0053 -0.0420 -0.1077 26 FE2 4f3- 0.0002 0.0000 0.0031 -0.0052 -0.0613 -0.8195 0.5623 0.0585 -0.0042 0.0005 27 FE2 4f2- 0.1280 0.0659 0.1417 -0.4409 0.4258 -0.4031 -0.5402 -0.0354 0.3101 -0.0649 28 FE2 4f1- 0.0435 -0.0706 -0.0254 0.2472 -0.6662 -0.3470 -0.5776 0.0081 -0.1148 0.0302 29 H23 1s -0.1400 0.0663 -0.0496 -0.0977 -0.0515 0.0010 -0.0050 0.0046 -0.0581 -0.0676 30 H23 1s -0.0756 0.1467 0.1462 0.0245 0.1521 0.0318 0.0652 -0.0099 0.1799 0.3407 31 O1 2py -0.0895 -0.0289 0.0125 0.0347 0.0351 -0.0165 -0.0031 0.0055 0.0591 -0.0266 32 O1 2py 0.1813 0.0517 -0.0373 -0.0776 -0.0843 0.0260 0.0050 -0.0015 -0.1389 0.0826 33 O1 2py -0.2841 -0.0558 -0.0372 0.0133 -0.0060 0.0074 -0.0325 -0.0335 -0.0208 0.1718 34 O1 3d2- -0.5458 -0.0493 0.0116 0.0022 0.0474 -0.0571 -0.0299 0.0179 0.1730 -0.0329 35 O1 3d1- -0.1843 0.1166 -0.1251 0.0382 0.1143 -0.0758 -0.0489 -0.0218 -0.0449 0.1444 36 O23 1s 0.3482 0.6036 -0.0442 -0.4886 -0.1784 0.0579 0.0598 0.0194 -0.1904 -0.4423 37 O23 1s 0.5716 0.7863 -0.0315 -0.5826 -0.1744 0.0609 0.0680 0.0140 -0.0870 -0.7289 38 O23 2px 0.0959 -0.0639 -0.0044 0.0526 -0.0102 -0.0128 0.0061 0.0184 -0.0261 -0.0044 39 O23 2px -0.2203 0.2727 0.0297 -0.1854 0.0280 0.0318 0.0184 -0.0231 0.0814 -0.1369 40 O23 2px 0.1617 0.1636 0.0409 -0.0910 -0.0155 0.0665 0.0222 -0.0479 -0.0458 -0.2917 41 O23 2py -0.0146 -0.1678 0.0135 0.1652 0.0625 -0.0131 -0.0251 -0.0161 0.0717 -0.0533 42 O23 2py -0.0144 0.5742 -0.0143 -0.4858 -0.1375 0.0552 0.0795 0.0264 -0.1359 -0.0885 43 O23 2py -0.3031 0.1759 -0.0237 -0.1153 -0.0261 0.0100 0.0475 0.0435 -0.1089 -0.1256 44 O23 2pz 0.0498 -0.0749 0.0567 -0.1097 0.0555 -0.0021 0.0027 0.0025 -0.0419 0.2973 45 O23 2pz -0.1353 0.2243 -0.1278 0.2926 -0.2568 0.0504 0.0468 -0.0071 0.1657 -1.3648 46 O23 2pz 0.0464 -0.2227 0.3846 -0.1213 -0.2464 0.0756 0.1055 0.0156 0.0611 -1.2763 47 O23 3d2- -0.3634 0.2339 -0.0965 -0.2955 -0.1420 0.0199 -0.0360 -0.0224 -0.1113 -0.1512 48 O23 3d1- -0.0646 0.4516 -0.6295 0.3629 0.2323 -0.0775 -0.1269 0.0226 -0.0127 -0.6481 49 O23 3d0 0.5488 0.2320 0.1065 -0.0582 0.0425 0.0460 0.0695 0.0017 -0.0007 -0.0431 50 O23 3d1+ 0.1790 0.1236 -0.2170 0.1644 -0.0064 -0.0328 0.0371 -0.0431 0.0385 -0.5443 51 O23 3d2+ -0.4265 -0.1955 0.0738 0.1715 0.1396 -0.0045 -0.0622 -0.0738 0.2602 0.0479 52 N12 1s -0.0006 0.0468 -0.0355 -0.0117 -0.0051 -0.0016 -0.0029 0.0013 -0.0176 0.0197 53 N12 2px -0.0208 -0.1050 0.0780 0.0246 0.0029 0.0032 0.0034 -0.0007 0.0417 -0.0545 54 N12 2px -0.0568 -0.0361 0.0262 0.0274 -0.0156 0.0128 0.0169 0.0367 0.0677 -0.0786 55 N12 2py 0.0022 -0.1876 0.1502 0.0532 -0.0007 0.0076 0.0132 -0.0079 0.0863 -0.1627 56 N12 2py 0.0094 0.0393 0.0208 -0.0116 -0.0332 0.0133 0.0177 -0.0193 0.0123 0.1138 57 N12 2pz 0.0120 -0.1471 0.1033 0.0385 0.0059 0.0022 0.0046 -0.0043 0.0529 -0.0990 58 N12 2pz 0.0311 0.0507 0.0083 -0.0013 -0.0482 0.0120 0.0091 -0.0038 0.0440 -0.0131 59 N3 2py 0.0173 -0.0016 0.0060 0.0049 -0.0027 0.0026 0.0023 0.0012 0.0073 -0.0195 60 N3 2py 0.0523 0.0529 -0.0154 -0.0285 -0.0015 -0.0026 -0.0083 0.0246 -0.0461 0.1408 61 N45 1s 0.0172 0.0057 0.0159 -0.0348 -0.0154 0.0030 0.0025 0.0008 -0.0124 0.0129 62 N45 2px -0.0632 -0.0204 -0.0466 0.0799 0.0433 -0.0142 -0.0105 -0.0039 0.0318 -0.0046 63 N45 2px -0.0591 -0.0078 -0.0290 0.0400 0.0768 -0.0531 -0.0140 -0.0046 0.0329 0.1685 64 N45 2py -0.0414 -0.0372 -0.0829 0.1492 0.0926 -0.0226 -0.0230 -0.0045 0.0574 0.0274 65 N45 2py 0.1157 0.0218 -0.0287 0.0114 0.0673 0.0010 -0.0280 -0.0041 0.0069 0.0365 66 N45 2pz 0.0178 0.0347 0.0604 -0.1169 -0.0540 0.0151 0.0142 0.0037 -0.0417 -0.0073 67 N45 2pz -0.1966 0.0241 0.0338 -0.0374 -0.0974 0.0275 0.0229 0.0012 -0.0270 -0.1247 68 N6 2py 0.0340 -0.0012 -0.0015 0.0060 0.0092 -0.0026 -0.0002 -0.0009 0.0014 0.0189 69 N6 2py 0.1072 0.0172 0.0077 -0.0256 -0.0334 -0.0013 0.0306 0.0054 -0.0244 -0.1229 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0013 -0.0043 -0.0028 -0.0037 0.0000 0.0011 -0.0017 0.0020 0.0016 0.0008 2 FE1 2py -0.0017 -0.0589 -0.0420 -0.0418 -0.0353 0.0424 -0.0501 0.0610 0.0473 -0.0149 3 FE1 2py 0.0026 0.0951 0.1420 0.0701 0.0559 -0.0849 0.0988 -0.1254 -0.0971 0.0142 4 FE1 2py -0.1396 0.4037 -1.7444 -0.0846 -0.0747 0.4773 -0.0121 0.1885 0.1128 0.1998 5 FE1 2py 0.0422 -0.0836 0.1098 -0.0444 -0.0469 0.1361 0.0445 -0.0312 -0.0312 -0.0506 6 FE1 3d2- -0.0391 -0.0102 0.0038 0.0411 0.0221 0.0852 0.0183 -0.0171 -0.0186 -0.0196 7 FE1 3d2- 0.1985 -0.0478 0.1039 -0.2130 -0.0821 -0.3483 -0.1129 0.1042 0.1077 0.0568 8 FE1 3d2- -0.6721 -0.1452 0.5387 0.4934 0.2742 1.0496 0.2771 -0.2907 -0.2951 -0.0047 9 FE1 3d1- -0.0909 0.0494 -0.0698 0.0375 -0.0066 -0.0600 0.0100 -0.0155 -0.0116 0.0230 10 FE1 3d1- 0.3885 -0.3509 0.4322 -0.2415 0.0107 0.2158 -0.1152 0.1363 0.1120 -0.1030 11 FE1 3d1- -0.4540 0.0597 0.9938 0.2848 0.0233 -1.2631 0.1372 -0.4080 -0.2727 -0.2541 12 FE1 4f3- 0.0001 -0.0012 0.0009 0.0004 -0.0020 -0.0018 0.0180 -0.0031 0.0193 -0.0022 13 FE1 4f2- -0.0109 0.0591 -0.1262 0.0155 -0.0379 -0.0073 -0.0002 0.0086 0.0038 -0.0012 14 FE1 4f1- -0.0142 0.0764 -0.0794 0.0500 0.0142 0.0386 0.0065 0.0023 0.0005 0.0064 15 FE2 2py -0.0090 -0.0032 0.0054 0.0011 0.0003 -0.0013 -0.0018 0.0014 0.0014 0.0033 16 FE2 2py -0.1719 -0.0538 0.0515 0.0336 -0.0236 -0.0745 -0.0429 0.0298 0.0219 -0.0922 17 FE2 2py 0.3202 0.0602 -0.1251 -0.1099 0.0387 0.1465 0.0911 -0.0632 -0.0494 0.1635 18 FE2 2py -1.4090 0.7388 0.7900 1.1981 -0.2007 -0.5594 -0.0978 -0.0915 -0.0683 -0.4741 19 FE2 2py 0.0359 -0.1740 -0.0447 -0.0489 -0.1216 -0.1491 0.0653 -0.1133 -0.1410 -0.4033 20 FE2 3d2- -0.1037 -0.0115 -0.0385 0.0172 0.0931 -0.0592 0.0136 -0.0273 -0.0194 -0.0103 21 FE2 3d2- 0.4559 -0.0623 0.1514 -0.1568 -0.3591 0.2303 -0.0785 0.1348 0.1001 -0.0009 22 FE2 3d2- -0.3831 -0.2850 -0.6469 0.0657 1.2831 -0.6788 0.2566 -0.3541 -0.2535 0.4108 23 FE2 3d1- 0.2276 -0.0617 0.0198 -0.0249 0.0340 -0.0492 -0.0140 0.0048 0.0068 -0.0322 24 FE2 3d1- -0.9120 0.4112 -0.1033 0.2299 -0.1218 0.1929 0.1100 -0.0859 -0.0836 0.1338 25 FE2 3d1- 0.5008 0.2450 0.8254 0.9525 0.6300 -1.2542 -0.3289 0.1128 0.1695 0.1115 26 FE2 4f3- 0.0000 -0.0002 -0.0012 -0.0006 -0.0010 0.0003 -0.0086 0.0073 -0.0162 -0.0016 27 FE2 4f2- 0.0840 -0.0838 -0.0298 -0.0758 0.0430 0.0104 0.0100 -0.0077 -0.0061 -0.0004 28 FE2 4f1- -0.0494 0.0832 -0.0066 0.0758 0.0179 -0.0214 0.0014 -0.0075 -0.0040 -0.0003 29 H23 1s 0.0185 1.3997 0.3140 -1.0893 0.3189 0.0610 0.3406 -0.3444 -0.2831 -0.0873 30 H23 1s 0.7992 1.0715 -1.3188 2.5209 -0.3977 0.1583 0.6157 -0.6812 -0.5967 0.5611 31 O1 2py -0.0666 0.0488 -0.0242 0.0822 0.2825 0.0366 -0.1163 -0.0491 0.1183 0.2290 32 O1 2py 0.1994 -0.1750 0.1178 -0.2943 -0.7325 -0.0949 0.2931 0.0931 -0.3066 -0.6731 33 O1 2py 0.3926 0.1361 0.1303 -0.2937 0.0515 -0.0181 -0.4404 -0.1871 0.5401 0.7515 34 O1 3d2- -0.1059 0.0822 -0.0719 0.0952 -0.0507 -0.0276 -0.0203 0.0792 0.0155 0.0047 35 O1 3d1- -0.0536 0.0096 0.0419 0.0278 0.0397 -0.1013 0.0202 -0.0177 0.0327 0.0017 36 O23 1s -1.2460 0.3504 -0.3345 0.2478 -0.0046 -0.1930 -0.6433 0.7092 0.5976 0.0733 37 O23 1s -2.0029 0.7047 -0.5798 0.2760 -0.0562 -0.4342 -1.4745 1.6390 1.3835 0.0833 38 O23 2px 0.0586 -0.3404 0.1795 -0.3480 -0.2448 -0.0245 -0.1955 -0.1088 0.1464 -0.2696 39 O23 2px -0.4249 1.3826 -0.6834 1.0809 0.7050 0.1009 0.5852 0.1361 -0.4561 0.8424 40 O23 2px -0.5116 0.1304 -0.3127 0.4365 0.1387 0.1888 -0.1131 -1.1867 0.0429 -0.5041 41 O23 2py -0.0454 -0.4820 0.3158 -0.4133 0.2287 -0.0271 -0.1592 0.3424 0.1570 0.0375 42 O23 2py -0.3096 2.0271 -1.0759 1.2256 -0.4477 0.1099 0.6248 -1.0726 -0.5966 -0.0092 43 O23 2py -0.1387 0.5205 -0.0580 0.2582 0.7358 0.1568 0.4703 0.1737 -0.4301 0.9583 44 O23 2pz -0.2014 0.1453 0.5269 0.2198 -0.0264 -0.0370 -0.0606 0.0180 0.0304 0.0498 45 O23 2pz 0.7642 -0.4087 -1.8066 -0.7382 0.0500 0.2443 0.1807 -0.0193 -0.0733 -0.0828 46 O23 2pz 0.3952 0.2995 0.6270 0.2523 0.7009 -1.0013 -0.2327 0.1287 0.2689 0.9217 47 O23 3d2- -0.4874 -0.5881 -0.1451 0.3413 -0.1902 -0.0464 -0.1283 0.0746 0.1013 -0.0372 48 O23 3d1- 0.2522 0.0096 -0.0501 0.0075 -0.0047 0.0292 -0.0308 0.0184 -0.0247 0.0458 49 O23 3d0 -0.1041 0.6134 -0.0510 -0.1160 -0.0604 0.0017 0.1050 -0.1087 -0.0957 -0.1159 50 O23 3d1+ 0.2059 -0.0109 -0.0701 -0.0256 -0.0515 0.1282 0.0515 -0.0018 0.0664 0.0204 51 O23 3d2+ 0.1609 0.4316 -0.0100 -0.0888 0.0331 0.0001 -0.0178 -0.0632 0.0271 0.0131 52 N12 1s 0.0325 0.0034 0.0039 -0.0212 -0.0193 -0.0169 -0.0107 0.0017 -0.0003 -0.0003 53 N12 2px -0.0604 -0.0184 0.1447 0.0947 0.1571 0.4671 -0.4832 -0.3246 -0.3790 -0.2201 54 N12 2px 0.1322 0.0967 -0.2399 -0.1106 -0.0452 -0.1261 -0.5331 -0.0869 -0.2505 -0.2749 55 N12 2py -0.1006 0.0269 -0.1170 0.0283 0.0846 0.1368 0.2423 0.3078 0.3153 -0.1960 56 N12 2py 0.1784 0.0657 -0.3817 -0.1616 0.0464 0.0456 0.0500 0.4165 0.4564 -0.1058 57 N12 2pz -0.0863 -0.0913 0.2775 0.0014 -0.1531 -0.4858 0.1302 -0.2910 -0.2386 0.3632 58 N12 2pz 0.1475 -0.0027 -0.2486 -0.1008 -0.1692 0.1147 -0.0143 0.0483 0.0221 0.4606 59 N3 2py 0.0106 0.0497 -0.2500 -0.0991 -0.0999 -0.1939 -0.4678 0.0265 -0.0203 0.1562 60 N3 2py -0.0164 -0.0192 -0.0608 -0.0203 0.0650 0.2334 -0.3520 0.0598 -0.0498 0.2511 61 N45 1s 0.0283 0.0040 0.0103 -0.0206 -0.0301 0.0094 0.0033 -0.0025 0.0039 0.0139 62 N45 2px -0.0369 -0.0703 -0.1332 -0.0341 0.2775 -0.1675 0.0749 -0.5736 0.3951 -0.3207 63 N45 2px -0.0435 0.1303 0.1636 -0.0047 -0.3659 0.1941 -0.0063 -0.2871 0.4380 -0.4297 64 N45 2py -0.1334 0.0438 0.0474 0.1021 0.1023 -0.1273 -0.1248 0.3454 -0.1910 -0.2272 65 N45 2py 0.1237 0.1711 0.3421 0.2531 -0.1216 -0.1043 -0.2830 0.4176 -0.0126 -0.2134 66 N45 2pz 0.0796 0.1535 0.1696 0.2461 0.1866 -0.3206 -0.2161 0.1350 0.1568 -0.4681 67 N45 2pz -0.0023 -0.0902 -0.1970 -0.1993 -0.0717 0.2421 0.0208 -0.0269 -0.0518 -0.5919 68 N6 2py -0.0377 0.0801 0.1335 0.0738 -0.2124 0.1228 -0.1152 -0.0724 0.4321 0.1831 69 N6 2py 0.0912 -0.0353 0.0302 0.1238 0.2447 -0.1819 -0.0485 -0.1044 0.3180 0.2893 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0050 0.0019 0.0090 -0.0060 -0.0040 -0.0049 0.0202 -0.0259 -0.0172 2 FE1 2py -0.0126 -0.1158 -0.0225 -0.2114 0.0616 0.0189 -0.0001 -0.0083 0.0027 0.0105 3 FE1 2py 0.0214 0.2176 0.0401 0.4858 -0.1396 -0.0458 -0.0056 0.0336 -0.0310 -0.0486 4 FE1 2py -0.1156 -0.8761 -0.6508 -2.2887 0.9298 -0.0304 -0.0513 -0.2474 0.0087 0.4754 5 FE1 2py -0.0934 -0.6458 -0.0954 -0.5498 0.4519 -0.4592 0.2130 0.0642 0.5069 -0.3113 6 FE1 3d2- 0.0085 0.0305 0.0096 -0.0292 -0.0463 -0.0624 0.0010 -0.0100 0.0156 -0.0020 7 FE1 3d2- -0.0466 -0.1785 -0.0289 0.1703 0.2585 0.3753 -0.0087 0.0461 -0.0934 0.0108 8 FE1 3d2- 0.1248 0.4771 -0.1154 -0.0372 -2.0811 -2.3039 -0.0040 0.1185 0.1391 -0.1838 9 FE1 3d1- 0.0033 0.0247 0.0025 0.0142 0.0265 0.0376 0.0077 0.0024 0.0207 -0.0081 10 FE1 3d1- -0.0220 -0.1582 -0.0016 -0.0419 -0.1815 -0.1669 -0.0425 -0.0032 -0.1287 0.0333 11 FE1 3d1- -0.0190 0.0650 0.6025 2.1480 1.2334 0.9630 0.0546 -0.2450 0.3026 -0.3620 12 FE1 4f3- -0.0245 0.0058 0.0014 -0.0017 -0.0018 -0.0008 0.0208 -0.0040 -0.0047 0.0019 13 FE1 4f2- 0.0077 0.0146 0.0133 -0.0675 0.0157 0.0074 0.0033 0.0121 -0.0003 0.0054 14 FE1 4f1- -0.0007 -0.0056 -0.0027 -0.0468 -0.0031 0.0043 -0.0056 -0.0181 -0.0059 0.0110 15 FE2 2py -0.0010 -0.0058 -0.0097 -0.0026 0.0091 -0.0042 -0.0008 0.0265 -0.0235 -0.0008 16 FE2 2py 0.0322 0.0929 0.2014 0.0390 -0.0761 0.0116 0.0001 -0.0088 0.0009 -0.0097 17 FE2 2py -0.0627 -0.1702 -0.4479 -0.0790 0.1771 -0.0231 -0.0034 0.0429 -0.0258 0.0318 18 FE2 2py 0.2619 0.7440 1.9510 0.8844 -0.9841 -0.1634 -0.0312 -0.3110 0.0314 -0.3548 19 FE2 2py 0.1820 0.5451 0.5325 0.1454 -0.3023 -0.4933 -0.0099 0.3129 0.0502 0.3659 20 FE2 3d2- -0.0015 -0.0323 0.0257 -0.0103 0.0569 -0.0570 0.0008 -0.0058 0.0121 0.0119 21 FE2 3d2- 0.0108 0.1613 -0.1378 0.0312 -0.3036 0.3312 -0.0057 0.0225 -0.0717 -0.0673 22 FE2 3d2- -0.0137 -0.3024 0.1978 -0.0118 2.3271 -1.7165 0.0466 0.3554 0.1007 0.2799 23 FE2 3d1- 0.0071 0.0161 0.0245 0.0040 0.0313 -0.0194 -0.0021 -0.0039 -0.0113 -0.0166 24 FE2 3d1- -0.0427 -0.1218 -0.1131 0.0008 -0.1887 0.0651 0.0121 0.0035 0.0825 0.0890 25 FE2 3d1- 0.1752 0.1617 2.0831 0.7385 1.0937 -0.6102 0.0658 0.3685 -0.1909 -0.5665 26 FE2 4f3- -0.0238 0.0049 0.0008 -0.0003 -0.0010 -0.0003 -0.0181 0.0037 0.0064 -0.0017 27 FE2 4f2- -0.0012 0.0180 -0.0533 0.0069 0.0160 0.0026 -0.0039 -0.0119 -0.0016 0.0080 28 FE2 4f1- 0.0015 -0.0014 0.0317 0.0048 -0.0053 0.0052 -0.0027 -0.0163 -0.0012 -0.0062 29 H23 1s 0.0094 0.1740 -0.0494 0.1202 0.0652 -0.6731 0.2019 0.2194 0.5809 0.0690 30 H23 1s -0.0648 -0.3422 -0.5594 0.3283 -0.0321 0.8229 -0.9253 -1.0135 -2.4509 -0.2153 31 O1 2py -0.2032 0.0825 0.0405 -0.0418 -0.0509 0.0326 0.0083 0.0310 0.0126 -0.0033 32 O1 2py 0.5352 -0.2382 -0.2111 0.2255 0.1627 0.0494 -0.0416 -0.1769 -0.0357 0.0213 33 O1 2py -1.4980 0.3657 -0.5301 0.5376 -0.2959 2.2449 -0.0236 -0.0049 -0.2500 -0.0959 34 O1 3d2- 0.1176 -0.0231 0.1394 -0.1430 0.0032 -0.0950 0.0105 0.0283 0.0051 -0.0014 35 O1 3d1- 0.0026 -0.0116 0.0762 0.0714 0.1247 0.0076 0.0472 -0.0022 -0.0160 0.0081 36 O23 1s 0.1049 0.0340 1.1594 -1.1801 -0.1844 0.5766 0.0589 0.0337 0.0164 -0.0306 37 O23 1s 0.2505 0.0931 2.7883 -2.8562 -0.4053 1.2127 0.2796 0.2674 0.3433 -0.0650 38 O23 2px -0.3227 0.0128 0.0188 0.0137 0.0410 0.0177 -0.0216 -0.0400 -0.0342 -0.0034 39 O23 2px 0.8923 -0.0110 0.0981 -0.2343 -0.1334 -0.2896 0.0609 0.1594 0.0584 0.0080 40 O23 2px -2.1886 0.2448 0.3469 -0.2312 0.2524 -2.0924 -0.5197 -0.6480 -1.0751 -0.0227 41 O23 2py 0.1935 -0.0078 0.0337 -0.0426 -0.0345 0.1345 -0.0046 -0.0107 -0.0339 -0.0105 42 O23 2py -0.5097 0.0364 -0.0224 -0.0095 0.1068 -0.5160 -0.0290 -0.0644 0.0421 0.0478 43 O23 2py 1.2040 -0.2229 -1.0887 0.8563 -0.1839 1.1784 -0.9521 -1.1611 -2.4950 -0.1976 44 O23 2pz -0.0788 -0.4293 0.0996 0.1472 -0.0757 -0.0330 0.0018 -0.0047 0.0125 -0.0293 45 O23 2pz 0.2146 1.2260 -0.6158 -0.8735 0.4600 0.1537 -0.0139 0.0359 -0.0480 0.2054 46 O23 2pz -0.7822 -4.1517 -0.2210 -0.1801 3.6793 0.2398 0.1664 -0.0192 0.2926 0.0138 47 O23 3d2- -0.0929 -0.0234 0.0567 -0.0612 0.0032 0.1095 0.0019 -0.0180 0.0220 0.0064 48 O23 3d1- -0.0309 -0.1439 -0.0784 -0.0995 0.1258 0.0067 -0.0387 0.0092 0.0304 -0.0078 49 O23 3d0 -0.0002 -0.0056 0.0138 -0.0047 0.0032 0.0991 0.0035 -0.0672 0.0524 0.0163 50 O23 3d1+ -0.0109 -0.0691 -0.1348 -0.1428 -0.0746 -0.0070 0.0844 -0.0256 -0.0100 0.0009 51 O23 3d2+ -0.1501 0.0453 0.1558 -0.1381 0.0030 -0.1861 0.0082 0.0449 -0.0017 -0.0069 52 N12 1s 0.0064 0.0202 0.0295 0.0862 0.0018 -0.0328 -0.2630 0.2846 -1.0256 0.6871 53 N12 2px 0.2336 0.0563 0.0923 -0.0062 0.3062 0.1721 0.5979 0.2471 -0.1629 -0.0014 54 N12 2px 0.2982 -0.0647 0.1613 0.0438 0.8862 0.8390 -0.9046 -0.4100 0.1186 0.0966 55 N12 2py -0.1483 -0.1084 0.0612 0.4845 -0.0129 -0.1685 -0.2939 0.2101 0.0081 -0.0124 56 N12 2py -0.2207 -0.3154 -0.0022 -0.0966 0.1987 0.0495 0.3576 -0.2934 -0.2364 0.2296 57 N12 2pz 0.0227 0.1362 -0.1348 -0.3786 -0.2044 -0.0444 -0.1376 -0.3721 -0.1486 0.2075 58 N12 2pz 0.0410 0.2309 -0.2453 -0.9690 -0.6735 -0.1624 0.1190 0.6079 -0.0443 -0.1144 59 N3 2py 0.1025 -0.1703 -0.0816 0.3121 -0.2528 -0.2322 0.2819 -0.2713 -0.0254 0.0561 60 N3 2py 0.1350 -0.1998 -0.1743 -0.0453 -0.6475 -0.6719 -0.3971 0.4757 0.0513 -0.0742 61 N45 1s -0.0061 -0.0365 -0.0619 -0.0320 0.0325 -0.0369 -0.0534 0.0255 -0.6290 -1.2234 62 N45 2px 0.3157 -0.2645 -0.0693 -0.0885 -0.2990 0.0993 -0.3919 0.5085 0.1021 -0.1306 63 N45 2px 0.3135 -0.2231 -0.1436 -0.0977 -0.9318 0.5926 0.5501 -0.9204 -0.2164 0.0784 64 N45 2py -0.1916 0.2135 -0.5181 -0.1094 0.1136 -0.1770 0.2891 0.0469 -0.1454 -0.0783 65 N45 2py -0.1234 0.3764 0.0748 0.0325 -0.2106 0.0633 -0.4271 -0.1152 0.1153 -0.1677 66 N45 2pz 0.0188 0.1240 -0.4558 -0.1598 -0.1324 -0.0061 0.1065 0.4631 0.0546 0.1544 67 N45 2pz -0.0150 0.1506 -0.9874 -0.3038 -0.5168 0.0148 -0.1707 -0.7249 0.0394 0.0695 68 N6 2py 0.2289 0.2430 -0.2236 0.0309 0.3242 -0.1525 -0.3082 -0.2452 0.1363 -0.0040 69 N6 2py 0.2611 0.2924 0.1311 0.1093 0.6968 -0.4781 0.4706 0.4823 -0.2040 -0.0266 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0219 -0.0375 0.0236 0.0684 -0.0762 -0.0754 -0.5231 0.9383 -0.6217 2 FE1 2py -0.0008 -0.0038 0.0041 0.0188 -0.0143 -0.0503 -0.3506 0.6402 -0.4459 3 FE1 2py -0.0271 -0.0393 0.0198 0.0420 -0.0713 0.0329 0.1922 -0.3708 0.3026 4 FE1 2py 0.0303 -0.0274 -0.0681 -0.3207 0.5354 0.6704 -0.0260 0.1949 -0.6357 5 FE1 2py 0.0772 0.1494 0.0169 -0.0014 -0.0816 -2.0261 1.8890 -0.4754 -2.2748 6 FE1 3d2- -0.0007 0.0011 -0.0006 -0.0057 0.0018 -0.0022 0.0027 -0.0009 -0.0023 7 FE1 3d2- 0.0163 0.0172 -0.0210 0.0491 -0.0112 0.0057 -0.0108 0.0130 0.0117 8 FE1 3d2- -0.3285 -0.5991 1.2891 -0.4596 -0.3400 0.5753 -0.4072 0.0167 0.6089 9 FE1 3d1- -0.0026 -0.0007 -0.0040 -0.0006 0.0029 -0.0038 -0.0001 -0.0033 -0.0028 10 FE1 3d1- 0.0232 0.0143 0.0629 -0.0030 -0.0309 0.0105 -0.0055 0.0295 0.0250 11 FE1 3d1- -0.1485 -0.0236 -1.1419 0.7450 -0.3005 0.2874 -0.2435 0.0463 0.6040 12 FE1 4f3- 0.0153 -0.0101 -0.0005 -0.0002 0.0004 -0.0003 -0.0010 0.0002 0.0010 13 FE1 4f2- 0.0048 0.0065 0.0085 -0.0034 0.0041 0.0011 -0.0044 0.0007 0.0008 14 FE1 4f1- 0.0019 0.0011 -0.0092 0.0034 -0.0012 0.0023 -0.0010 -0.0019 -0.0012 15 FE2 2py -0.0139 -0.0275 -0.0127 -0.0886 -0.0245 -0.0780 0.7634 0.7973 0.5698 16 FE2 2py -0.0047 -0.0067 -0.0032 -0.0210 -0.0026 -0.0541 0.5138 0.5467 0.4112 17 FE2 2py -0.0071 -0.0210 -0.0095 -0.0663 -0.0304 0.0393 -0.2840 -0.3211 -0.2841 18 FE2 2py -0.1503 -0.1744 0.0107 0.5423 0.2149 0.6044 0.1029 0.2032 0.6018 19 FE2 2py -0.1163 -0.1102 0.0544 0.0168 -0.0033 -1.8761 -1.9769 0.1932 2.3317 20 FE2 3d2- -0.0020 -0.0007 -0.0019 0.0059 -0.0019 -0.0012 -0.0039 0.0001 0.0036 21 FE2 3d2- 0.0233 0.0235 0.0248 -0.0404 0.0235 -0.0010 0.0179 0.0081 -0.0175 22 FE2 3d2- -0.3816 -0.5560 -1.0969 0.2163 -0.5968 0.5473 0.4531 -0.1459 -0.6377 23 FE2 3d1- 0.0034 0.0040 -0.0057 -0.0036 -0.0043 0.0018 0.0029 0.0023 -0.0059 24 FE2 3d1- -0.0186 -0.0232 0.0681 0.0161 0.0323 -0.0001 -0.0202 -0.0215 0.0368 25 FE2 3d1- -0.1505 -0.1040 -1.0298 0.7535 -0.2604 -0.3028 -0.2475 0.0361 0.6177 26 FE2 4f3- 0.0165 -0.0098 -0.0001 0.0004 0.0005 0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- -0.0016 -0.0037 0.0067 -0.0025 -0.0001 -0.0004 -0.0038 0.0005 0.0005 28 FE2 4f1- 0.0002 -0.0001 0.0048 -0.0030 0.0010 0.0011 0.0010 -0.0009 0.0026 29 H23 1s 0.2845 0.5519 -0.0353 -0.1147 -0.2187 -0.0981 -0.0480 -0.0315 0.0346 30 H23 1s -1.6124 -3.0065 0.1767 0.6036 1.2604 1.8736 0.2239 -0.0970 -0.1767 31 O1 2py 0.0027 0.0083 0.0051 0.0011 0.0104 0.0168 -0.0018 0.0021 0.0026 32 O1 2py -0.0398 0.0019 -0.0295 -0.0104 -0.0633 -0.1478 0.0060 -0.0235 -0.0097 33 O1 2py 0.5833 0.0648 -0.0606 0.1708 0.5549 1.0207 -0.0035 0.0893 0.0088 34 O1 3d2- -0.0184 0.0170 0.0043 -0.0007 0.0055 -0.0255 0.0010 0.0065 -0.0009 35 O1 3d1- -0.0064 -0.0032 -0.0432 0.0145 -0.0071 0.0004 0.0098 -0.0013 0.0037 36 O23 1s 0.2036 0.3295 -0.0237 0.0777 0.2993 -0.3785 -0.0153 0.0457 0.0185 37 O23 1s 0.8165 1.3856 -0.1045 0.1436 0.7565 -1.3315 -0.0619 0.2412 0.0554 38 O23 2px 0.0001 0.0001 -0.0077 -0.0040 -0.0182 -0.0222 0.0058 0.0234 -0.0043 39 O23 2px -0.1362 -0.0918 0.0481 0.0459 0.1782 0.2345 -0.0084 -0.0540 0.0063 40 O23 2px -0.4567 -2.4496 0.0937 0.1690 0.0524 1.7751 0.1420 -0.0235 -0.0939 41 O23 2py 0.0175 0.0201 -0.0023 -0.0055 -0.0120 -0.0046 0.0060 0.0453 -0.0028 42 O23 2py -0.1465 -0.3037 0.0140 0.0742 0.1882 0.1049 -0.0039 -0.1422 -0.0029 43 O23 2py -1.8640 -2.5685 0.1364 0.4969 1.1672 5.1489 0.2638 0.1388 -0.1922 44 O23 2pz 0.0000 0.0087 0.0449 0.0497 -0.0155 -0.0039 -0.0115 0.0025 0.0180 45 O23 2pz 0.0094 -0.0328 -0.2905 -0.4140 0.1445 0.0101 -0.0332 -0.0030 -0.1949 46 O23 2pz 0.1394 0.3806 -0.7681 1.5927 -0.6186 0.0358 1.6191 -0.2930 -2.1980 47 O23 3d2- 0.0191 -0.0130 -0.0032 0.0036 0.0058 -0.0201 -0.0011 -0.0055 0.0026 48 O23 3d1- 0.0120 0.0174 -0.0073 0.0002 -0.0009 0.0027 0.0361 -0.0078 -0.0349 49 O23 3d0 0.0296 0.0540 -0.0132 0.0061 0.0240 0.0022 -0.0031 0.0017 0.0040 50 O23 3d1+ 0.0056 0.0128 0.0449 -0.0189 0.0053 0.0004 0.0078 -0.0029 -0.0232 51 O23 3d2+ 0.0386 -0.0215 0.0037 0.0015 0.0041 -0.0191 0.0010 0.0106 -0.0011 52 N12 1s 0.4136 0.4809 0.1658 -0.1054 0.0558 -0.1637 0.1687 -0.0573 -0.2126 53 N12 2px 0.4038 -0.2756 0.3786 -0.0579 -0.0610 0.0366 -0.0093 -0.0072 0.0006 54 N12 2px -0.6631 0.6073 -1.1473 0.2465 0.2115 -0.0332 -0.0394 0.0754 0.0096 55 N12 2py -0.1984 0.1877 -0.0219 -0.2553 0.4755 -0.1022 0.0544 0.0081 -0.1164 56 N12 2py 0.4354 -0.2378 0.0868 0.5253 -0.9888 0.6931 -0.3634 0.0696 0.4964 57 N12 2pz 0.0722 0.1113 -0.2589 0.2963 -0.4799 -0.0785 0.0593 -0.0172 -0.0299 58 N12 2pz -0.0675 -0.2023 0.8286 -0.8687 1.1383 0.5230 -0.4041 0.1453 0.2331 59 N3 2py 0.2473 -0.1108 -0.3625 -0.0533 0.2839 -0.0836 0.0236 0.0127 -0.0469 60 N3 2py -0.4336 0.1655 1.0942 0.0057 -0.6730 0.3838 -0.1214 -0.0351 0.2123 61 N45 1s 0.2481 0.3610 -0.1903 0.0409 -0.0299 -0.1416 -0.1749 -0.0055 0.1988 62 N45 2px 0.4151 -0.3105 -0.3253 0.0523 -0.0891 0.0318 0.0183 -0.0121 -0.0093 63 N45 2px -0.6224 0.6974 1.0011 -0.1656 0.3438 -0.0316 0.0316 0.0710 0.0000 64 N45 2py -0.2296 0.2410 0.0577 0.4565 0.2191 -0.0862 -0.0378 0.0238 0.0984 65 N45 2py 0.4590 -0.3564 -0.1836 -0.9584 -0.4619 0.6284 0.3556 -0.0533 -0.4809 66 N45 2pz -0.0702 -0.0362 -0.1780 0.5685 0.2000 0.0720 0.0777 -0.0063 -0.0420 67 N45 2pz 0.1397 0.0636 0.6668 -1.4174 -0.3384 -0.4728 -0.4623 0.0030 0.2634 68 N6 2py 0.3159 -0.0620 0.2890 0.2247 0.2004 -0.0709 -0.0338 0.0235 0.0608 69 N6 2py -0.6207 0.0311 -0.9187 -0.4168 -0.5562 0.3410 0.1496 -0.0905 -0.2496 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1164 2.3363 0.4648 0.9312 1.8312 3.6584 0.0627 0.0314 0.0629 0.0314 2px 2.0904 2.1977 0.0000 0.0000 1.5327 3.6208 0.6066 0.3497 0.5704 1.1757 2pz 2.2666 2.4461 0.0000 0.0000 1.6484 3.2747 1.2616 1.5729 1.1606 0.5896 3d0 1.9555 1.0534 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1188 1.2537 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0481 1.1177 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0917 2.1803 0.0000 0.0000 1.9077 3.2400 1.8300 -0.0147 1.7437 -0.0175 3d2- 1.0363 1.1097 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1291 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8681 14.9380 0.4648 0.9312 6.9424 13.8387 3.7609 1.9393 3.5375 1.7791 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17076525 0.00000000 -2.94223869 Total nuclear -0.00113384 0.00000000 0.99210614 Total 0.16963141 0.00000000 -1.95013254 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.64942963 0.00000000 0.96104140 -214.66206557 0.00000000 -454.39383688 Total nuclear 184.04612900 0.00000000 -0.00003812 184.03777158 0.00000000 456.83149419 Total -30.60330063 0.00000000 0.96100328 -30.62429399 0.00000000 2.43765731 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87852159 0.00000000 1.44156211 119.85956769 0.00000000 -239.73808928 Total nuclear -136.38850389 0.00000000 -0.00005718 -136.40104001 0.00000000 272.78954390 Total -16.50998229 0.00000000 1.44150493 -16.54147232 0.00000000 33.05145462 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000037 0.00000039 0.00000076 VJTIP -0.00000049 -0.00000211 -0.00000260 VJTIM 0.00000398 0.00000072 0.00000470 ATVX -0.00001313 -0.00000361 -0.00001674 AIVX -0.00000611 -0.00000057 -0.00000668 VJAIP -0.00000294 0.00000162 -0.00000133 VJAIM -0.00000298 0.00000129 -0.00000169 BVATP 0.00000029 -0.00000016 0.00000013 BVATM -0.00000014 -0.00000095 -0.00000109 BJATP 0.00000329 -0.00000076 0.00000254 BJATM 0.00000232 -0.00000058 0.00000174 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001553 -0.00000474 -0.00002027 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7815 -4.5234 -3.2148 -3.2099 -2.9651 -2.9635 -1.5562 -1.5326 -0.9708 -0.8944 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0004 0.0005 -0.0004 0.0173 0.0079 -0.0331 -0.0147 2 FE1 1s 0.0010 0.7578 -0.0005 -0.0004 0.0011 -0.0019 0.0363 0.0165 -0.0699 -0.0326 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0030 0.0257 0.0121 -0.0577 -0.0213 4 FE1 1s 0.0019 0.0258 0.0077 0.0035 0.0013 -0.0068 -0.0586 -0.0289 0.0668 -0.0064 5 FE1 1s -0.0076 -0.0159 0.0274 0.0229 -0.0012 0.0044 0.0073 0.0206 -0.0823 0.0730 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0001 -0.0016 0.0033 0.0024 0.0045 -0.0334 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1077 -0.0262 0.0020 -0.0043 -0.0008 -0.0066 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7124 -0.1730 0.0139 -0.0300 -0.0059 -0.0470 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3858 -0.0930 0.0050 -0.0107 -0.0032 -0.0222 10 FE1 2px -0.0025 0.0002 0.0019 -0.0033 -0.0060 -0.0015 -0.0090 0.0198 0.0054 0.0393 11 FE1 2px 0.0007 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0043 -0.0060 -0.0010 -0.0033 12 FE1 2pz 0.0000 -0.0001 -0.0007 -0.0006 0.0258 -0.1068 -0.0047 -0.0021 0.0075 0.0008 13 FE1 2pz -0.0001 -0.0003 -0.0049 -0.0039 0.1711 -0.7074 -0.0325 -0.0148 0.0533 0.0060 14 FE1 2pz -0.0001 0.0005 -0.0028 -0.0022 0.0950 -0.3902 -0.0136 -0.0060 0.0227 -0.0030 15 FE1 2pz -0.0001 -0.0050 -0.0108 -0.0069 0.0006 -0.0019 0.0138 0.0062 -0.0067 0.0676 16 FE1 2pz 0.0010 0.0034 -0.0082 -0.0065 -0.0001 0.0025 -0.0054 -0.0065 0.0237 0.0381 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0076 -0.0001 0.1296 -0.0029 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0005 -0.0021 0.0004 0.0528 -0.0067 19 FE1 3d0 0.0016 0.0025 -0.0011 -0.0015 0.0019 -0.0070 0.0014 -0.0028 0.0155 -0.0867 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0059 -0.0121 -0.0126 -0.0397 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0047 -0.0099 -0.0054 -0.0196 22 FE1 3d1+ 0.0038 0.0000 -0.0008 0.0007 -0.0001 -0.0002 0.0016 -0.0046 -0.0022 -0.0270 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0003 0.0000 -0.0044 0.0093 0.0032 0.0199 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0004 -0.0001 -0.0030 0.0073 0.0010 0.0098 25 FE1 3d2+ 0.0032 -0.0001 0.0007 -0.0022 -0.0007 0.0002 0.0002 -0.0020 -0.0010 -0.0128 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0011 -0.0024 -0.0004 -0.0002 -0.0002 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0017 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 -0.0008 -0.0001 -0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0003 0.0003 0.0004 30 FE2 1s 0.4360 -0.0007 0.0010 0.0011 0.0002 -0.0006 0.0188 0.0089 -0.0479 0.0335 31 FE2 1s 0.7787 -0.0013 0.0014 0.0018 0.0000 -0.0002 0.0406 0.0193 -0.1050 0.0711 32 FE2 1s 0.5026 -0.0004 0.0033 0.0025 0.0012 -0.0041 0.0288 0.0138 -0.0835 0.0696 33 FE2 1s 0.0096 -0.0017 -0.0069 -0.0045 -0.0032 0.0116 -0.0916 -0.0431 0.1878 -0.0759 34 FE2 1s 0.0028 0.0081 -0.0302 -0.0236 0.0014 -0.0041 0.0084 -0.0130 0.0188 -0.0536 35 FE2 1s 0.0009 0.0006 -0.0029 -0.0025 0.0001 0.0007 -0.0010 -0.0015 0.0088 0.0179 36 FE2 2px 0.0000 0.0000 0.0673 -0.0904 0.0002 0.0001 0.0018 -0.0040 -0.0005 -0.0061 37 FE2 2px 0.0000 0.0000 0.4473 -0.6009 0.0010 0.0004 0.0128 -0.0279 -0.0034 -0.0441 38 FE2 2px 0.0007 0.0000 0.2280 -0.3063 0.0006 0.0002 0.0041 -0.0081 -0.0022 -0.0203 39 FE2 2px 0.0020 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0107 0.0222 0.0032 0.0422 40 FE2 2px -0.0050 0.0001 -0.0011 -0.0001 -0.0002 -0.0001 -0.0064 0.0112 0.0098 0.0713 41 FE2 2pz -0.0003 0.0000 0.0901 0.0671 0.0004 -0.0014 0.0046 0.0021 -0.0073 -0.0034 42 FE2 2pz -0.0015 0.0002 0.5993 0.4462 0.0024 -0.0095 0.0321 0.0145 -0.0521 -0.0245 43 FE2 2pz -0.0018 0.0000 0.3083 0.2297 0.0012 -0.0048 0.0099 0.0045 -0.0093 -0.0277 44 FE2 2pz 0.0000 -0.0027 -0.0119 -0.0082 -0.0027 0.0097 -0.0360 -0.0179 0.0312 0.1355 45 FE2 2pz 0.0005 0.0021 -0.0084 -0.0068 0.0004 -0.0015 0.0003 -0.0028 -0.0198 0.0802 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0003 0.0001 -0.0001 -0.0019 -0.0004 0.0302 0.0114 47 FE2 3d0 0.0017 -0.0002 -0.0020 -0.0016 -0.0012 0.0044 -0.0029 -0.0016 0.0203 0.0047 48 FE2 3d0 -0.0075 -0.0018 -0.0045 0.0015 -0.0009 0.0031 0.0007 0.0052 -0.0152 0.0876 49 FE2 3d1+ 0.0076 -0.0001 -0.0010 0.0028 0.0000 0.0000 -0.0011 0.0076 -0.0011 0.0255 50 FE2 3d1+ 0.0045 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0014 0.0067 -0.0021 0.0003 51 FE2 3d1+ 0.0064 -0.0002 -0.0017 0.0028 0.0004 0.0001 0.0057 -0.0117 -0.0069 -0.0472 52 FE2 3d2+ 0.0072 -0.0001 0.0000 0.0013 0.0004 0.0001 0.0001 0.0043 -0.0055 -0.0087 53 FE2 3d2+ 0.0040 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0001 0.0034 -0.0039 -0.0135 54 FE2 3d2+ 0.0016 0.0001 -0.0005 0.0012 -0.0006 -0.0002 0.0005 0.0013 0.0016 -0.0100 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0007 0.0002 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0016 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0008 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0005 -0.0001 59 H1 1s -0.0018 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.1002 0.0658 -0.1324 -0.1484 60 H1 1s -0.0027 -0.0008 0.0000 0.0013 0.0005 0.0000 -0.0077 0.0143 -0.0482 -0.0463 61 H23 1s 0.0022 0.0001 0.0001 -0.0003 -0.0001 0.0002 -0.0725 -0.1429 -0.2263 0.1349 62 H23 1s 0.0026 -0.0018 0.0022 0.0005 0.0000 -0.0007 0.0034 -0.0156 -0.0878 0.0171 63 O1 1s -0.0025 -0.0006 -0.0033 0.0007 0.0041 -0.0020 0.3753 -0.2212 -0.0121 -0.0531 64 O1 1s 0.0014 -0.0007 0.0064 -0.0010 -0.0043 0.0009 -0.4424 0.2674 0.0237 0.1057 65 O1 2px -0.0055 -0.0004 -0.0038 0.0001 0.0035 -0.0018 -0.0345 0.0368 -0.2868 -0.3214 66 O1 2px -0.0045 0.0006 -0.0033 -0.0016 0.0021 -0.0020 -0.0149 0.0156 -0.2320 -0.2736 67 O1 2px 0.0013 0.0018 0.0000 -0.0006 0.0003 0.0009 -0.0238 0.0027 -0.0219 -0.0737 68 O1 2pz -0.0110 0.0007 -0.0038 -0.0003 -0.0036 0.0010 -0.0123 0.0208 0.0103 0.1699 69 O1 2pz -0.0078 -0.0002 -0.0040 0.0003 -0.0032 0.0008 -0.0090 0.0139 0.0119 0.1338 70 O1 2pz -0.0019 0.0017 -0.0042 -0.0018 0.0014 -0.0031 -0.0053 0.0086 0.0376 -0.0369 71 O1 3d0 0.0002 0.0001 0.0001 -0.0004 -0.0003 -0.0004 0.0047 -0.0031 0.0061 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0015 -0.0004 0.0014 -0.0006 -0.0007 0.0004 0.0024 0.0015 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0153 0.0091 -0.0074 -0.0089 74 O23 1s 0.0010 -0.0012 -0.0015 -0.0038 -0.0018 -0.0065 0.3078 0.5319 -0.0084 0.0245 75 O23 1s 0.0000 -0.0011 0.0033 0.0084 0.0035 0.0043 -0.3563 -0.6307 0.0199 -0.0691 76 O23 2px -0.0012 0.0006 0.0013 0.0015 0.0000 0.0026 0.0006 0.0285 0.2532 -0.0387 77 O23 2px 0.0000 -0.0005 0.0032 0.0004 -0.0013 0.0017 -0.0001 0.0090 0.2011 -0.0530 78 O23 2px 0.0062 -0.0020 0.0018 -0.0015 0.0013 -0.0005 0.0160 0.0068 0.0081 -0.0879 79 O23 2py -0.0039 0.0010 0.0014 0.0041 0.0019 0.0050 0.0057 0.0422 0.4163 -0.3036 80 O23 2py -0.0015 -0.0007 0.0031 0.0036 0.0019 0.0036 0.0008 0.0173 0.3337 -0.2632 81 O23 2py -0.0017 -0.0035 0.0015 0.0009 0.0004 -0.0015 0.0254 0.0280 0.0175 -0.0442 82 O23 2pz 0.0067 0.0007 -0.0009 -0.0028 0.0021 0.0044 0.0125 -0.0136 -0.0390 0.0794 83 O23 2pz 0.0051 -0.0008 -0.0007 -0.0045 0.0023 0.0035 0.0086 -0.0073 -0.0228 0.0717 84 O23 2pz 0.0120 0.0030 -0.0060 -0.0089 0.0008 -0.0060 0.0102 -0.0213 0.0505 -0.2558 85 O23 3d2- 0.0005 0.0003 0.0009 0.0006 -0.0003 0.0014 -0.0108 -0.0185 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0005 -0.0005 -0.0020 0.0010 0.0019 0.0005 0.0010 -0.0032 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0000 0.0006 -0.0005 0.0033 0.0066 0.0102 -0.0081 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0005 -0.0002 0.0009 0.0001 0.0002 -0.0020 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0060 0.0113 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0008 -0.0018 -0.0012 -0.0012 0.0071 0.0093 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0004 0.0015 0.0016 0.0024 -0.0160 -0.0228 92 N12 2px -0.0011 -0.0005 -0.0009 -0.0002 0.0019 0.0013 0.0042 -0.0034 -0.0105 -0.0377 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0035 0.0028 -0.0283 -0.0426 94 N12 2py 0.0009 -0.0006 -0.0012 -0.0019 0.0008 0.0013 0.0023 0.0027 -0.0145 -0.0566 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0008 0.0019 0.0032 0.0025 -0.0215 -0.0361 96 N12 2pz -0.0012 -0.0012 0.0008 0.0002 0.0002 0.0045 0.0006 0.0031 -0.0227 -0.0273 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 -0.0001 0.0029 0.0043 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0007 -0.0017 -0.0003 0.0086 0.0117 99 N3 2px -0.0004 -0.0015 0.0008 0.0003 -0.0005 0.0014 -0.0004 -0.0002 -0.0016 0.0141 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 0.0007 -0.0133 -0.0215 101 N3 2pz 0.0012 -0.0015 0.0001 0.0005 -0.0036 0.0018 0.0037 0.0003 -0.0162 -0.0264 102 N45 1s -0.0001 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0040 0.0023 0.0222 -0.0289 103 N45 2px 0.0043 -0.0001 0.0008 0.0022 0.0001 0.0000 0.0083 -0.0068 -0.0523 0.0699 104 N45 2px 0.0041 -0.0003 0.0010 0.0047 0.0007 0.0006 0.0145 -0.0188 -0.0485 0.0213 105 N45 2py 0.0073 -0.0001 0.0013 0.0041 0.0002 0.0000 0.0148 -0.0128 -0.0904 0.1190 106 N45 2py 0.0028 -0.0002 0.0019 0.0057 -0.0004 0.0005 0.0127 -0.0080 -0.0693 0.0963 107 N45 2pz -0.0059 0.0001 -0.0009 -0.0034 -0.0002 0.0000 -0.0127 0.0103 0.0742 -0.0944 108 N45 2pz -0.0082 0.0003 -0.0031 -0.0029 -0.0002 -0.0002 -0.0045 0.0171 0.0715 -0.1044 109 N6 1s 0.0025 -0.0001 -0.0016 0.0007 0.0000 0.0001 0.0013 -0.0040 0.0073 -0.0426 110 N6 2px 0.0089 -0.0002 -0.0025 0.0022 0.0002 0.0002 0.0089 -0.0204 0.0331 -0.2120 111 N6 2px 0.0114 -0.0001 -0.0027 0.0020 0.0003 -0.0002 0.0114 -0.0247 0.0212 -0.2141 112 N6 2pz 0.0063 -0.0001 -0.0017 0.0016 0.0002 0.0001 0.0062 -0.0148 0.0233 -0.1502 113 N6 2pz 0.0067 -0.0001 -0.0029 0.0022 0.0003 0.0001 0.0104 -0.0147 0.0204 -0.1652 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8810 -0.8109 -0.8001 -0.7676 -0.7551 -0.7239 -0.7115 -0.8878 -0.8256 -1.1136 1 FE1 1s -0.0281 -0.0374 0.0186 0.0015 0.0117 -0.0055 0.0033 -0.0002 -0.0003 -0.0012 2 FE1 1s -0.0612 -0.0705 0.0355 0.0022 0.0205 -0.0103 0.0048 -0.0006 -0.0001 -0.0020 3 FE1 1s -0.0433 -0.0987 0.0464 0.0075 0.0409 -0.0239 0.0084 -0.0006 -0.0021 -0.0061 4 FE1 1s -0.0030 0.0626 0.0039 0.0319 0.0703 0.1735 0.1131 0.0047 0.0071 0.0201 5 FE1 1s 0.0374 -0.1591 -0.1095 -0.1367 -0.3007 -0.3560 -0.2228 -0.0199 0.0119 0.0237 6 FE1 1s -0.0570 0.0027 -0.0037 -0.0015 0.0324 -0.0021 0.0645 -0.0028 -0.0037 0.0046 7 FE1 2px 0.0043 -0.0031 -0.0041 0.0060 -0.0005 0.0045 -0.0031 0.0004 -0.0024 0.0005 8 FE1 2px 0.0306 -0.0222 -0.0294 0.0428 -0.0036 0.0318 -0.0223 0.0030 -0.0174 0.0036 9 FE1 2px 0.0131 -0.0118 -0.0071 0.0275 0.0051 0.0308 -0.0294 0.0030 -0.0021 0.0016 10 FE1 2px -0.0252 0.0236 0.0322 -0.0033 0.0027 -0.0170 0.0020 -0.0136 0.0722 -0.0064 11 FE1 2px 0.0167 0.0518 0.0151 -0.1152 -0.0320 -0.1332 0.1357 -0.0036 -0.0553 -0.0020 12 FE1 2pz 0.0022 -0.0032 0.0022 0.0027 0.0071 0.0021 0.0043 -0.0001 0.0003 -0.0001 13 FE1 2pz 0.0153 -0.0228 0.0152 0.0194 0.0505 0.0149 0.0306 -0.0004 0.0025 -0.0006 14 FE1 2pz -0.0050 -0.0310 0.0203 0.0192 0.0553 0.0189 0.0389 -0.0003 0.0016 0.0011 15 FE1 2pz 0.1207 0.0437 -0.0534 -0.0728 -0.2141 -0.1532 -0.1967 0.0030 -0.0148 -0.0253 16 FE1 2pz 0.0867 0.1139 -0.0305 0.0044 -0.0933 0.0442 -0.1193 0.0090 0.0020 -0.0135 17 FE1 3d0 -0.0265 -0.1934 0.1160 -0.1997 -0.4781 0.5184 0.2774 -0.0241 0.0570 0.0353 18 FE1 3d0 -0.0192 -0.0739 0.0442 -0.0798 -0.1866 0.2118 0.1217 -0.0097 0.0195 0.0201 19 FE1 3d0 -0.1258 0.0641 0.0219 0.0700 0.0908 0.1996 0.0822 0.0049 0.0158 0.0055 20 FE1 3d1+ 0.0300 0.0071 -0.0337 0.0059 0.0251 -0.0654 0.0125 -0.2943 0.4043 0.0228 21 FE1 3d1+ 0.0157 0.0057 -0.0218 -0.0123 0.0024 -0.0534 0.0349 -0.0975 0.1200 0.0101 22 FE1 3d1+ 0.0197 0.0099 0.0104 -0.1488 -0.0084 -0.1425 0.1674 -0.0083 -0.1295 0.0006 23 FE1 3d2+ -0.0148 0.0115 0.0371 0.0338 -0.0129 0.0100 -0.0159 -0.8100 -0.2983 0.0025 24 FE1 3d2+ -0.0072 0.0049 0.0232 0.0381 -0.0092 0.0193 -0.0240 -0.2498 -0.0780 0.0011 25 FE1 3d2+ -0.0020 0.0101 0.0786 -0.0180 0.0376 0.0235 -0.0289 0.0169 -0.0216 -0.0027 26 FE1 4f0 0.0005 0.0008 -0.0003 0.0001 0.0011 -0.0003 0.0012 0.0000 -0.0001 0.0002 27 FE1 4f1+ -0.0008 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0006 0.0000 28 FE1 4f2+ 0.0008 -0.0003 -0.0014 -0.0009 0.0004 0.0009 -0.0011 -0.0003 -0.0006 -0.0001 29 FE1 4f3+ 0.0006 0.0004 -0.0001 0.0004 0.0010 0.0007 0.0010 -0.0002 0.0000 0.0001 30 FE2 1s 0.0426 0.0015 0.0016 0.0018 0.0053 0.0102 0.0108 -0.0038 0.0158 0.0036 31 FE2 1s 0.0892 0.0092 -0.0002 0.0042 0.0101 0.0220 0.0224 -0.0073 0.0298 0.0072 32 FE2 1s 0.0920 -0.0167 0.0167 0.0037 0.0176 0.0238 0.0288 -0.0048 0.0194 0.0063 33 FE2 1s -0.0805 -0.1321 0.0086 -0.0599 -0.1177 -0.1845 -0.1614 0.0014 -0.0164 -0.0308 34 FE2 1s -0.0152 0.2169 0.0889 0.1481 0.2849 0.3716 0.2080 0.0193 -0.0057 -0.0231 35 FE2 1s 0.0355 0.0247 -0.0110 -0.0079 -0.0428 -0.0044 -0.0636 0.0026 0.0000 -0.0039 36 FE2 2px 0.0039 0.0053 0.0109 -0.0019 0.0003 -0.0003 -0.0007 0.0002 0.0016 0.0002 37 FE2 2px 0.0279 0.0378 0.0783 -0.0134 0.0021 -0.0022 -0.0053 0.0017 0.0119 0.0014 38 FE2 2px 0.0144 0.0186 0.0385 -0.0084 0.0046 0.0056 -0.0075 0.0049 -0.0123 -0.0006 39 FE2 2px -0.0238 -0.0620 -0.1288 -0.0176 -0.0086 -0.0269 0.0423 -0.0081 -0.0710 -0.0012 40 FE2 2px -0.0570 -0.0736 -0.1439 0.0859 -0.0272 0.0024 -0.0021 -0.0272 0.1305 -0.0014 41 FE2 2pz -0.0065 0.0082 -0.0032 0.0014 0.0021 0.0026 0.0026 -0.0001 0.0006 -0.0002 42 FE2 2pz -0.0469 0.0592 -0.0231 0.0101 0.0150 0.0189 0.0188 -0.0008 0.0042 -0.0015 43 FE2 2pz -0.0456 0.0377 -0.0152 0.0071 0.0115 0.0180 0.0194 -0.0007 0.0016 0.0033 44 FE2 2pz 0.2361 -0.1613 0.0563 -0.0602 -0.1332 -0.1519 -0.1550 0.0042 -0.0135 -0.0284 45 FE2 2pz 0.1328 -0.0317 0.0387 -0.0040 0.0092 0.0213 -0.0313 0.0034 -0.0015 -0.0072 46 FE2 3d0 0.0164 0.0201 -0.0029 0.0050 0.0116 0.0466 0.0439 0.0080 0.0144 -0.4510 47 FE2 3d0 0.0119 0.0161 -0.0050 0.0004 -0.0037 0.0152 0.0083 0.0024 0.0033 -0.1134 48 FE2 3d0 0.1240 -0.0029 -0.0440 -0.0260 -0.1398 -0.0879 -0.0464 -0.0017 0.0085 0.0013 49 FE2 3d1+ -0.0081 0.0048 0.0013 -0.0223 0.0147 0.0185 -0.0083 0.0368 -0.1888 0.3305 50 FE2 3d1+ 0.0040 0.0165 0.0258 -0.0280 0.0133 0.0135 -0.0090 0.0212 -0.1141 0.0788 51 FE2 3d1+ 0.0451 0.0427 0.1015 -0.1191 0.0199 -0.0408 0.0351 0.0197 -0.1598 -0.0109 52 FE2 3d2+ 0.0130 -0.0025 -0.0044 0.0448 -0.0250 -0.0139 0.0276 -0.0027 -0.0691 -0.7106 53 FE2 3d2+ 0.0162 0.0076 0.0166 0.0198 -0.0145 -0.0101 0.0196 0.0095 -0.0674 -0.1674 54 FE2 3d2+ -0.0062 0.0121 -0.0036 0.0724 0.0047 0.0809 -0.0671 0.0171 -0.0215 0.0190 55 FE2 4f0 0.0003 0.0014 0.0002 -0.0001 0.0001 0.0019 0.0014 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0001 0.0002 0.0003 -0.0003 57 FE2 4f2+ -0.0010 -0.0005 -0.0013 0.0020 -0.0010 -0.0006 0.0010 0.0002 -0.0007 0.0009 58 FE2 4f3+ 0.0000 -0.0014 0.0004 -0.0003 -0.0005 -0.0011 -0.0011 0.0001 -0.0002 -0.0002 59 H1 1s 0.0639 -0.0022 -0.0150 -0.0412 -0.0086 0.0364 -0.0032 -0.0116 0.0358 -0.0007 60 H1 1s -0.0011 0.0131 -0.0708 -0.0421 -0.0308 -0.0290 0.0526 -0.0195 0.0342 -0.0018 61 H23 1s -0.1436 0.0202 0.0125 0.0100 -0.0702 0.0240 0.0286 0.0102 -0.0300 -0.0123 62 H23 1s -0.0694 0.0780 0.0255 0.0238 -0.0468 0.0661 -0.0591 0.0188 -0.0303 -0.0002 63 O1 1s 0.0132 0.0004 -0.0318 -0.0298 -0.0106 0.0038 0.0001 -0.0202 0.0169 -0.0042 64 O1 1s -0.0386 0.0019 0.0131 0.0548 -0.0019 -0.0721 0.0509 0.0279 0.0182 0.0151 65 O1 2px 0.1331 0.0010 -0.0461 -0.0863 -0.0163 0.0599 -0.0056 -0.0348 0.0926 -0.0026 66 O1 2px 0.1272 -0.0085 -0.0058 -0.0650 -0.0062 0.0813 -0.0169 -0.0274 0.0509 -0.0064 67 O1 2px 0.0554 -0.0124 0.0747 0.0155 0.0147 0.0819 -0.0648 0.0099 -0.0325 -0.0005 68 O1 2pz 0.0379 0.2993 0.2426 -0.0155 0.1234 0.1151 0.0986 -0.0313 0.2873 0.0031 69 O1 2pz 0.0358 0.2498 0.2111 -0.0363 0.0994 0.0823 0.0867 -0.0156 0.2269 -0.0008 70 O1 2pz -0.1813 0.0471 -0.0137 0.1943 0.1819 0.2606 0.0721 -0.0079 0.1421 0.0078 71 O1 3d0 -0.0041 -0.0012 -0.0016 0.0032 -0.0004 -0.0043 -0.0004 -0.0003 -0.0035 -0.0002 72 O1 3d1+ -0.0039 -0.0026 -0.0011 0.0031 0.0005 0.0015 -0.0008 0.0005 0.0026 0.0001 73 O1 3d2+ 0.0044 -0.0013 -0.0008 -0.0022 -0.0016 0.0025 0.0009 -0.0007 0.0015 0.0000 74 O23 1s -0.0592 0.0338 0.0115 0.0119 -0.0426 0.0079 -0.0236 0.0189 -0.0092 -0.0022 75 O23 1s 0.1005 -0.0183 -0.0010 -0.0097 0.1027 0.0217 -0.0448 -0.0272 -0.0300 -0.0008 76 O23 2px 0.0860 -0.0818 -0.1837 -0.5332 0.3670 0.1883 -0.2427 -0.0861 0.0333 -0.0711 77 O23 2px 0.0739 -0.0437 -0.1414 -0.4368 0.3093 0.1658 -0.2262 -0.0839 0.0097 -0.0656 78 O23 2px 0.0376 0.0473 0.1030 -0.0298 0.1096 0.1809 -0.2270 0.0246 -0.0787 0.0016 79 O23 2py 0.3180 -0.0248 0.0756 0.2751 -0.0534 -0.1560 0.1025 0.0127 0.0709 0.0666 80 O23 2py 0.2581 0.0138 0.0584 0.2258 -0.0528 -0.1378 0.0512 0.0185 0.0308 0.0648 81 O23 2py 0.0326 0.0338 -0.0169 0.0182 -0.0204 -0.0771 0.0405 -0.0060 -0.0048 0.0059 82 O23 2pz 0.2903 0.1856 -0.3984 0.1694 0.1911 0.3026 0.3537 0.0126 -0.2311 0.0621 83 O23 2pz 0.2359 0.1335 -0.3375 0.1554 0.1480 0.2607 0.2701 -0.0020 -0.1798 0.0584 84 O23 2pz -0.2260 0.1717 0.1233 0.0365 0.4029 0.2688 0.4565 0.0150 -0.1395 0.0005 85 O23 3d2- -0.0072 -0.0005 0.0021 0.0010 -0.0049 0.0018 0.0037 0.0017 -0.0014 -0.0002 86 O23 3d1- 0.0012 0.0011 -0.0035 0.0011 -0.0008 0.0016 -0.0040 -0.0009 0.0028 -0.0004 87 O23 3d0 0.0049 -0.0007 0.0018 -0.0016 0.0036 -0.0042 -0.0057 0.0005 0.0026 0.0004 88 O23 3d1+ 0.0019 0.0014 -0.0002 0.0031 -0.0020 -0.0015 0.0015 0.0022 0.0008 -0.0003 89 O23 3d2+ 0.0028 0.0003 -0.0007 0.0017 0.0014 -0.0027 -0.0002 0.0019 0.0001 0.0011 90 N12 1s 0.0206 0.0651 -0.0406 -0.0566 -0.0743 -0.0602 0.0011 -0.0010 -0.0101 -0.0007 91 N12 2px -0.0506 -0.1497 0.1001 0.1395 0.1815 0.1427 -0.0067 -0.0034 0.0303 0.0019 92 N12 2px -0.0573 -0.1513 0.0805 0.2178 0.1840 0.2446 -0.0842 0.0182 0.0719 0.0015 93 N12 2py -0.0858 -0.2646 0.1667 0.2452 0.3160 0.2557 -0.0163 0.0151 0.0466 0.0030 94 N12 2py -0.1005 -0.2216 0.1781 0.2320 0.3017 0.2787 -0.0073 0.0151 0.0576 0.0018 95 N12 2pz -0.0714 -0.2195 0.1394 0.1966 0.2410 0.2181 -0.0090 0.0040 0.0388 0.0038 96 N12 2pz -0.0746 -0.2665 0.1600 0.2348 0.3272 0.2309 0.0152 0.0117 0.0740 0.0070 97 N3 1s 0.0080 0.0229 -0.0109 0.0306 -0.0251 0.0393 -0.0780 0.0022 0.0098 -0.0019 98 N3 2px 0.0226 0.0597 -0.0279 0.0782 -0.0744 0.1116 -0.2064 0.0094 0.0238 -0.0045 99 N3 2px 0.0270 0.0209 -0.0086 0.1040 -0.0433 0.1181 -0.2274 0.0160 0.0487 -0.0038 100 N3 2pz -0.0433 -0.1144 0.0528 -0.1676 0.1286 -0.2135 0.4156 -0.0170 -0.0592 0.0091 101 N3 2pz -0.0410 -0.1418 0.0721 -0.2028 0.1709 -0.2713 0.5149 -0.0299 -0.1094 0.0101 102 N45 1s -0.0850 0.0289 -0.0643 0.0252 0.0021 0.0127 0.0248 -0.0090 0.0405 0.0032 103 N45 2px 0.2111 -0.0715 0.1547 -0.0591 -0.0098 -0.0322 -0.0611 0.0226 -0.1023 -0.0097 104 N45 2px 0.2240 -0.0062 0.2412 -0.1245 -0.0062 -0.0459 -0.0565 0.0336 -0.1640 -0.0058 105 N45 2py 0.3655 -0.1150 0.2847 -0.1111 -0.0129 -0.0536 -0.1114 0.0406 -0.1755 -0.0073 106 N45 2py 0.3083 -0.0831 0.2165 -0.0724 -0.0394 -0.0385 -0.1117 0.0371 -0.1508 -0.0042 107 N45 2pz -0.2974 0.0872 -0.2321 0.0861 0.0104 0.0403 0.0847 -0.0340 0.1443 0.0131 108 N45 2pz -0.3337 0.1581 -0.2717 0.1424 0.0093 0.0874 0.1441 -0.0356 0.1728 0.0083 109 N6 1s -0.0200 0.0474 0.0335 -0.0131 0.0116 0.0157 0.0026 0.0094 -0.0429 -0.0006 110 N6 2px -0.0965 0.2355 0.1726 -0.0629 0.0604 0.0801 0.0116 0.0477 -0.2115 -0.0011 111 N6 2px -0.0635 0.2293 0.2177 -0.0676 0.0782 0.0912 0.0035 0.0531 -0.2319 0.0027 112 N6 2pz -0.0653 0.1648 0.1278 -0.0435 0.0402 0.0532 0.0057 0.0348 -0.1500 -0.0010 113 N6 2pz -0.0706 0.2004 0.1270 -0.0605 0.0497 0.0638 0.0375 0.0369 -0.1692 0.0003 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8425 -0.9645 -0.2301 -0.1986 -0.1734 -0.1615 -0.1410 -0.1315 -0.1043 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0060 -0.0168 -0.0015 0.0000 0.0003 0.0010 -0.0235 2 FE1 1s -0.0057 -0.0031 -0.0007 0.0165 -0.0360 -0.0023 0.0037 0.0005 0.0037 -0.0521 3 FE1 1s -0.0020 -0.0114 -0.0008 -0.0009 -0.0391 -0.0079 -0.0132 0.0016 -0.0044 -0.0495 4 FE1 1s -0.0006 0.0404 -0.0069 -0.0278 0.3469 0.0727 0.1027 -0.0686 0.1050 0.6397 5 FE1 1s 0.0456 0.0063 0.0621 -1.8049 -1.9698 -0.5757 0.3701 0.3017 -3.3282 -0.3541 6 FE1 1s 0.0074 0.0054 0.0030 -0.0801 0.6352 0.0603 -0.8449 -0.1119 -3.4860 -2.0696 7 FE1 2px 0.0004 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0020 0.0004 0.0005 8 FE1 2px 0.0034 -0.0020 -0.0017 0.0007 -0.0010 0.0124 -0.0008 -0.0148 0.0030 0.0035 9 FE1 2px -0.0074 -0.0004 -0.0019 0.0012 0.0042 -0.0104 -0.0025 -0.0002 0.0035 0.0062 10 FE1 2px 0.0137 -0.0025 0.0432 -0.0110 -0.0487 0.2766 0.0128 -0.0636 -0.0122 -0.0497 11 FE1 2px 0.0128 -0.0031 -0.0137 -0.0584 0.0199 0.1607 -0.3393 2.1952 0.0453 -0.1252 12 FE1 2pz -0.0003 -0.0003 0.0000 -0.0011 -0.0007 -0.0004 0.0032 0.0004 -0.0026 0.0004 13 FE1 2pz -0.0023 -0.0023 0.0001 -0.0079 -0.0050 -0.0026 0.0231 0.0029 -0.0191 0.0029 14 FE1 2pz 0.0002 0.0018 0.0007 -0.0107 0.0165 0.0025 -0.0107 -0.0023 0.0006 0.0267 15 FE1 2pz 0.0073 -0.0450 -0.0011 0.0470 -0.1924 -0.0457 0.1941 0.0675 -0.1229 -0.3354 16 FE1 2pz -0.0166 -0.0142 -0.0139 0.6104 0.8126 0.2647 -1.2040 -0.2607 2.5365 1.3018 17 FE1 3d0 -0.0404 0.0562 0.0081 -0.0005 -0.0201 -0.0051 0.0230 0.0043 -0.0198 -0.0270 18 FE1 3d0 -0.0102 0.0318 0.0044 0.0137 -0.0030 -0.0044 0.0110 0.0019 0.0074 -0.0178 19 FE1 3d0 -0.0236 0.0181 -0.0095 0.1016 0.1425 0.0767 0.0498 -0.0222 -0.0218 0.1119 20 FE1 3d1+ -0.7226 -0.0257 -0.0076 -0.0004 0.0034 -0.0089 -0.0066 -0.0200 0.0060 0.0068 21 FE1 3d1+ -0.2344 -0.0102 -0.0047 -0.0003 0.0029 -0.0169 -0.0062 0.0027 0.0036 0.0024 22 FE1 3d1+ 0.0389 0.0052 -0.0522 0.0115 0.0208 -0.0430 0.1050 -0.3719 -0.0303 0.0884 23 FE1 3d2+ 0.1870 -0.0108 -0.0122 -0.0006 -0.0035 0.0151 0.0062 -0.0014 -0.0048 -0.0023 24 FE1 3d2+ 0.0576 -0.0042 0.0030 -0.0015 -0.0061 0.0054 0.0006 -0.0103 -0.0024 -0.0110 25 FE1 3d2+ -0.0638 0.0056 -0.0450 0.0049 0.0435 0.0874 0.0090 0.2043 0.0037 0.1345 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0107 0.0014 -0.0014 0.0163 -0.0125 0.0000 -0.0105 0.0008 0.0142 -0.0305 31 FE2 1s 0.0203 0.0022 -0.0030 0.0405 -0.0279 -0.0006 -0.0194 0.0023 0.0321 -0.0722 32 FE2 1s 0.0125 0.0075 -0.0020 0.0222 -0.0281 0.0026 -0.0393 0.0000 0.0327 -0.0566 33 FE2 1s 0.0013 -0.0529 0.0139 -0.2559 0.1467 0.0046 0.1226 -0.0118 -0.2676 0.4313 34 FE2 1s -0.0496 -0.0047 -0.0619 1.5309 1.5980 0.5731 -1.2164 -0.3254 2.6998 2.7248 35 FE2 1s -0.0057 -0.0041 -0.0042 -0.5127 0.1776 0.0118 1.1889 0.0842 3.9159 0.4237 36 FE2 2px 0.0012 -0.0003 0.0022 -0.0002 -0.0007 0.0035 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0090 -0.0024 0.0162 -0.0013 -0.0048 0.0253 -0.0008 -0.0003 -0.0024 -0.0008 38 FE2 2px -0.0092 0.0007 -0.0109 -0.0021 -0.0011 -0.0040 -0.0051 0.0114 -0.0006 -0.0001 39 FE2 2px -0.0085 0.0094 -0.0375 0.0370 0.0170 0.1370 0.1012 -0.2156 0.0088 -0.0100 40 FE2 2px 0.0797 -0.0074 0.0789 -0.0141 0.0580 -1.7417 -0.0224 -1.3615 -0.0012 0.0156 41 FE2 2pz 0.0005 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0007 42 FE2 2pz 0.0035 -0.0036 0.0000 -0.0145 -0.0151 -0.0016 -0.0083 -0.0024 -0.0044 -0.0047 43 FE2 2pz 0.0012 0.0054 0.0006 0.0312 0.0009 -0.0019 0.0143 0.0008 0.0184 -0.0300 44 FE2 2pz 0.0010 -0.0489 -0.0046 -0.3512 -0.0993 0.0233 -0.2825 -0.0010 -0.1553 0.2733 45 FE2 2pz -0.0080 -0.0050 -0.0129 1.3473 1.3213 0.1312 0.8406 0.0217 1.9138 0.6983 46 FE2 3d0 0.0147 -0.7672 -0.0773 0.0194 0.0162 -0.0006 0.0179 -0.0002 0.0204 0.0045 47 FE2 3d0 0.0037 -0.2108 -0.0198 0.0007 -0.0033 0.0012 0.0128 -0.0025 0.0011 0.0036 48 FE2 3d0 0.0253 -0.0141 0.0300 -0.1429 -0.1006 -0.0816 0.0426 0.1118 -0.2237 -0.0910 49 FE2 3d1+ -0.1120 -0.2705 0.7830 0.0034 0.0028 -0.0175 0.0025 -0.0205 0.0047 -0.0002 50 FE2 3d1+ -0.0733 -0.0693 0.1508 -0.0003 -0.0016 0.0123 0.0011 -0.0055 -0.0005 -0.0023 51 FE2 3d1+ -0.0611 0.0139 -0.1252 -0.0172 -0.0006 -0.2561 0.0375 -0.2462 -0.0384 -0.0072 52 FE2 3d2+ -0.0754 0.3648 0.4266 0.0001 -0.0016 0.0100 0.0003 -0.0054 -0.0016 0.0040 53 FE2 3d2+ -0.0448 0.0949 0.0751 -0.0029 -0.0051 0.0107 -0.0001 0.0068 -0.0037 -0.0050 54 FE2 3d2+ -0.0569 -0.0008 -0.0483 0.0282 0.0416 -0.1423 -0.0029 -0.1730 0.0377 0.0765 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0002 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ -0.0006 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0005 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 0.0000 -0.0006 -0.0001 0.0000 -0.0004 59 H1 1s 0.0507 -0.0124 0.0282 -0.0072 0.0188 -0.0040 0.0186 0.0099 -0.0191 0.0355 60 H1 1s 0.0711 -0.0072 0.0451 0.0381 -0.0550 -0.0684 -0.0437 -0.0003 0.0780 -0.1635 61 H23 1s -0.0489 -0.0135 -0.0306 -0.0144 0.0306 0.0038 0.0332 -0.0045 -0.0327 0.0703 62 H23 1s -0.0696 0.0003 -0.0455 0.0970 -0.0706 0.0369 -0.0093 -0.0014 0.1440 -0.3143 63 O1 1s 0.0615 -0.0061 0.0452 -0.0222 0.0446 -0.0322 0.0286 0.0254 -0.0247 0.0525 64 O1 1s -0.0724 0.0073 -0.0549 0.0753 -0.1447 0.1719 -0.0713 -0.1119 0.0887 -0.2055 65 O1 2px 0.1190 -0.0236 0.0727 0.0188 -0.0308 0.0506 -0.0072 -0.0431 0.0178 -0.0179 66 O1 2px 0.1041 -0.0249 0.0700 -0.0091 -0.0364 0.1029 -0.0337 -0.0796 0.0123 0.0045 67 O1 2px -0.0153 -0.0008 -0.0079 -0.1534 0.1873 0.3685 0.1620 -0.0541 -0.2705 0.5801 68 O1 2pz 0.1252 0.0406 0.1181 -0.0192 -0.0030 -0.0403 0.0300 -0.0460 -0.0057 0.0219 69 O1 2pz 0.0798 0.0380 0.0997 -0.0256 0.0036 -0.0542 0.0533 -0.0588 -0.0165 0.0455 70 O1 2pz 0.0113 0.0127 0.0515 0.2028 0.1540 -0.1524 -0.1293 -0.5157 0.2462 0.0327 71 O1 3d0 -0.0036 0.0007 -0.0022 -0.0007 0.0008 -0.0036 -0.0019 0.0019 0.0007 0.0003 72 O1 3d1+ -0.0023 0.0003 0.0022 0.0010 0.0011 0.0008 -0.0006 0.0013 0.0008 0.0001 73 O1 3d2+ 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-0.0122 0.0099 0.0033 -0.0276 -0.0785 0.0726 0.0860 97 N3 1s -0.0075 -0.0008 0.0011 0.0043 -0.0121 -0.0084 0.0063 0.0096 -0.0032 -0.0160 98 N3 2px -0.0165 -0.0011 0.0026 0.0068 0.0029 -0.0067 -0.0364 -0.0001 0.0326 0.0142 99 N3 2px -0.0506 -0.0006 0.0030 -0.0069 0.0308 0.0185 -0.0846 -0.1519 0.0927 0.0666 100 N3 2pz 0.0524 0.0044 -0.0048 -0.0103 0.0180 0.0142 0.0043 0.0076 0.0069 0.0513 101 N3 2pz 0.0877 0.0067 -0.0150 -0.0239 0.0013 0.0085 0.0478 0.0754 -0.0288 0.0583 102 N45 1s 0.0268 0.0011 0.0210 0.0442 -0.0017 0.0141 0.0084 0.0053 0.0239 -0.0399 103 N45 2px -0.0662 0.0019 -0.0600 -0.0141 0.0318 -0.0967 0.0203 -0.0337 -0.0071 0.0305 104 N45 2px -0.0907 0.0010 -0.1074 0.0335 0.0628 -0.0972 0.1166 -0.0271 0.0075 -0.0135 105 N45 2py -0.1173 -0.0040 -0.1021 -0.0273 0.0363 0.0466 0.0363 0.0438 -0.0385 0.0978 106 N45 2py -0.1075 -0.0041 -0.1050 0.0710 0.0998 0.1346 0.1673 0.1440 -0.0257 0.1636 107 N45 2pz 0.0959 0.0076 0.0852 0.0928 0.0406 -0.0032 0.0756 0.0171 0.1051 -0.0584 108 N45 2pz 0.1109 -0.0033 0.1274 0.0312 -0.0560 -0.0450 -0.0283 0.0690 0.1602 -0.2263 109 N6 1s -0.0284 0.0039 -0.0215 0.0230 0.0022 -0.0150 0.0040 0.0002 0.0141 -0.0195 110 N6 2px -0.1414 0.0164 -0.1185 0.0139 -0.0214 -0.0066 -0.0253 0.0182 0.0182 -0.0463 111 N6 2px -0.1586 0.0222 -0.1645 -0.0247 -0.0535 0.1087 -0.1028 0.0573 0.0251 -0.0523 112 N6 2pz -0.1006 0.0165 -0.0841 0.0495 0.0247 0.0035 0.0492 0.0007 0.0567 -0.0372 113 N6 2pz -0.1036 0.0142 -0.1136 0.0314 -0.0036 0.0407 0.0504 0.0128 0.0837 -0.1085 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0769 -0.0555 -0.0401 -0.0307 -0.0229 -0.0181 -0.0025 0.0096 0.0147 0.0403 1 FE1 1s 0.0015 -0.0022 -0.0007 -0.0016 0.0057 -0.0073 0.0034 0.0174 0.0145 0.0011 2 FE1 1s 0.0029 -0.0047 0.0009 -0.0003 0.0118 -0.0156 0.0030 0.0391 0.0106 0.0089 3 FE1 1s 0.0047 -0.0059 -0.0113 -0.0169 0.0151 -0.0172 0.0236 0.0393 0.1174 -0.0221 4 FE1 1s -0.1158 0.0075 0.3372 0.2215 0.4498 -0.1093 0.3714 0.5534 -2.1973 0.3211 5 FE1 1s -0.3334 0.8016 3.7049 0.2922 -3.1250 0.0690 -0.3432 -4.8475 -0.4733 -2.8751 6 FE1 1s 0.0978 0.4888 1.7852 0.4668 -0.7383 0.1327 -0.5531 -1.7355 -0.7147 -0.6473 7 FE1 2px 0.0023 0.0003 0.0008 -0.0010 -0.0009 0.0025 -0.0016 0.0006 0.0000 -0.0014 8 FE1 2px 0.0164 0.0022 0.0055 -0.0072 -0.0063 0.0181 -0.0117 0.0045 -0.0003 -0.0103 9 FE1 2px 0.0192 -0.0018 0.0055 -0.0164 0.0035 0.0062 0.0025 -0.0119 -0.0072 0.0047 10 FE1 2px -0.5052 -0.1590 -0.0700 0.3911 -0.0250 0.1565 -0.0809 0.0378 0.0273 -0.0168 11 FE1 2px 0.1624 1.1644 -0.0905 0.1929 -0.4147 0.5372 -0.4465 1.1249 0.2746 -0.9510 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0005 -0.0009 -0.0029 0.0036 0.0081 -0.0044 -0.0010 13 FE1 2pz -0.0051 -0.0053 -0.0003 -0.0034 -0.0063 -0.0210 0.0261 0.0585 -0.0317 -0.0075 14 FE1 2pz -0.0083 -0.0031 0.0046 0.0006 -0.0436 -0.0180 0.0162 -0.0139 0.0080 -0.0154 15 FE1 2pz 0.0829 -0.0070 -0.2843 -0.1647 0.3474 0.2540 -0.5745 0.3514 0.6178 0.2935 16 FE1 2pz -0.1238 -0.4641 -1.1799 -0.2526 1.3570 -0.3221 1.2704 3.5094 0.3394 1.5610 17 FE1 3d0 0.0034 0.0011 0.0052 0.0023 0.0332 -0.0100 0.0737 0.0376 0.0761 0.0203 18 FE1 3d0 0.0024 0.0030 0.0216 0.0056 0.0232 -0.0095 0.0872 0.0107 -0.0043 -0.0251 19 FE1 3d0 0.0295 -0.0174 -0.3779 0.1406 -0.5149 -0.0570 -0.4135 -0.9816 0.1296 0.0988 20 FE1 3d1+ -0.0172 -0.0254 0.0048 0.0114 -0.0139 0.0648 -0.0056 -0.0084 -0.0061 0.0062 21 FE1 3d1+ 0.0138 0.0024 0.0025 0.0002 -0.0202 0.0433 -0.0046 0.0037 0.0039 0.0042 22 FE1 3d1+ 0.1467 -0.0251 -0.0203 0.0670 0.2781 -0.1935 0.2068 -0.2840 -0.2166 0.1871 23 FE1 3d2+ 0.0132 0.0161 -0.0018 -0.0042 -0.0191 0.0388 0.0080 0.0255 0.0116 -0.0106 24 FE1 3d2+ -0.0183 -0.0225 0.0060 -0.0116 -0.0265 0.0294 -0.0093 0.0274 0.0241 -0.0117 25 FE1 3d2+ 0.3478 0.5074 -0.1305 0.3810 0.2499 -0.0669 0.2073 -0.1627 -0.2826 0.1243 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0009 0.0009 -0.0020 -0.0007 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0003 0.0002 -0.0001 -0.0010 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0005 0.0003 -0.0015 0.0002 -0.0008 0.0002 0.0008 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0008 -0.0001 -0.0013 0.0001 30 FE2 1s -0.0012 -0.0017 0.0046 0.0039 -0.0316 -0.0020 -0.0369 0.0136 0.0371 0.0965 31 FE2 1s -0.0011 -0.0052 0.0037 0.0065 -0.0732 -0.0051 -0.0723 0.0283 0.0649 0.1969 32 FE2 1s -0.0093 0.0010 0.0373 0.0185 -0.0712 -0.0031 -0.1332 0.0420 0.1667 0.3216 33 FE2 1s -0.0326 -0.0531 -0.1914 -0.0219 -0.3230 -0.3012 1.4502 -0.1875 -2.1999 -2.4456 34 FE2 1s -0.0960 -0.7629 -3.3389 -0.3590 2.3131 -0.2935 -0.2259 5.1121 3.4910 4.4578 35 FE2 1s 0.1742 -0.4904 -1.9729 -0.4672 1.1453 0.0776 0.4505 1.4816 0.3574 0.3691 36 FE2 2px 0.0018 0.0001 0.0006 -0.0037 -0.0031 0.0036 -0.0018 0.0037 0.0026 -0.0045 37 FE2 2px 0.0129 0.0009 0.0046 -0.0270 -0.0225 0.0265 -0.0135 0.0271 0.0192 -0.0330 38 FE2 2px 0.0066 0.0057 -0.0020 0.0066 -0.0172 0.0216 -0.0100 0.0210 0.0094 -0.0226 39 FE2 2px -0.3353 -0.3389 0.0402 -0.0722 0.3318 -0.3706 0.2370 -0.4975 -0.2091 0.5168 40 FE2 2px 1.0428 -0.3346 0.3820 -1.5468 -0.3743 -0.4411 -0.2826 0.0885 0.3453 -0.1653 41 FE2 2pz 0.0013 0.0005 -0.0015 -0.0012 0.0102 0.0032 -0.0004 -0.0026 0.0028 -0.0048 42 FE2 2pz 0.0097 0.0034 -0.0108 -0.0085 0.0751 0.0233 -0.0029 -0.0194 0.0205 -0.0352 43 FE2 2pz 0.0080 0.0018 -0.0025 0.0017 0.0120 0.0062 0.0129 -0.0448 -0.0261 -0.0289 44 FE2 2pz -0.1741 -0.0701 0.0696 -0.0076 -0.6104 -0.2459 -0.1103 1.1617 0.1106 0.9017 45 FE2 2pz 0.2743 -0.4987 -2.7614 -0.6697 2.4513 0.4616 -0.6103 2.0643 1.1406 1.0897 46 FE2 3d0 -0.0052 0.0146 0.0707 0.0203 0.0091 -0.0027 0.0251 -0.0254 0.0234 -0.0028 47 FE2 3d0 0.0029 0.0069 0.0372 0.0181 0.0616 -0.0031 0.0499 0.0070 -0.0474 -0.0200 48 FE2 3d0 -0.0681 -0.1267 -0.4038 -0.4859 -0.6018 0.1845 -1.1591 1.0206 0.8183 0.6015 49 FE2 3d1+ 0.0000 0.0470 -0.0066 0.0098 0.0029 -0.0102 0.0057 -0.0056 -0.0061 0.0139 50 FE2 3d1+ -0.0324 0.0060 -0.0092 0.0101 -0.0024 0.0042 -0.0003 0.0009 0.0030 -0.0132 51 FE2 3d1+ 0.0184 -0.2767 0.1362 -0.2641 0.0753 -0.0482 -0.1079 0.0637 0.0947 -0.1065 52 FE2 3d2+ 0.0448 -0.0312 0.0098 -0.0122 0.0001 -0.0071 -0.0074 0.0042 -0.0013 -0.0028 53 FE2 3d2+ -0.0150 -0.0283 0.0107 -0.0047 -0.0002 0.0090 -0.0120 0.0113 0.0108 -0.0070 54 FE2 3d2+ 0.4002 0.2809 -0.1144 0.0660 -0.0277 -0.2186 0.1667 -0.2178 -0.0764 0.1856 55 FE2 4f0 -0.0007 0.0006 0.0019 0.0010 0.0003 -0.0004 0.0012 0.0002 -0.0015 -0.0008 56 FE2 4f1+ -0.0013 0.0007 0.0004 -0.0019 -0.0009 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0011 -0.0012 0.0009 -0.0015 -0.0006 0.0005 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0015 0.0002 -0.0001 -0.0001 0.0001 0.0000 -0.0010 0.0005 59 H1 1s -0.0309 -0.0505 -0.0092 -0.0023 -0.0169 0.0161 0.0217 0.0074 -0.0802 -0.0192 60 H1 1s 0.2905 0.2742 0.0330 -0.1358 -0.1204 -0.0966 0.0691 0.1636 -0.2508 -0.2332 61 H23 1s 0.0123 0.0370 -0.0310 -0.0064 -0.0491 -0.0474 -0.0006 0.0436 -0.1204 -0.0607 62 H23 1s -0.2359 -0.2863 0.0669 0.1370 0.0791 0.0581 0.3016 0.0175 -0.5284 -0.3675 63 O1 1s -0.0443 -0.0386 -0.0003 0.0272 0.0052 -0.0104 0.0502 -0.0210 -0.0415 -0.0104 64 O1 1s 0.0400 0.0349 0.0214 -0.0423 -0.0239 0.0447 -0.1284 0.0746 0.1334 0.0464 65 O1 2px 0.0817 0.1202 0.0148 0.0016 0.0444 -0.0499 0.0117 -0.0139 0.0715 -0.0575 66 O1 2px 0.0372 0.1345 0.0130 0.0171 0.0411 -0.0856 -0.0377 -0.0407 0.2037 -0.0345 67 O1 2px -1.5519 -1.6223 -0.1127 0.5988 -0.1317 0.3144 0.3568 -0.2999 -0.8660 0.7891 68 O1 2pz -0.0159 0.0181 0.0447 0.0770 0.0784 0.0339 -0.0185 0.0449 -0.0473 -0.0558 69 O1 2pz -0.0119 0.0194 0.0729 0.0968 0.1984 0.0502 -0.0117 0.0703 -0.1022 -0.0573 70 O1 2pz 0.2354 -0.3680 -0.3617 -0.5520 -0.6379 -0.7429 0.5028 -1.1331 0.3028 0.2600 71 O1 3d0 -0.0020 0.0014 -0.0003 0.0022 0.0017 -0.0029 0.0010 -0.0034 0.0010 0.0026 72 O1 3d1+ 0.0000 -0.0012 -0.0011 -0.0010 -0.0030 -0.0026 0.0041 -0.0062 -0.0016 -0.0059 73 O1 3d2+ 0.0016 0.0016 -0.0011 -0.0033 -0.0024 -0.0007 -0.0004 0.0033 -0.0086 -0.0059 74 O23 1s 0.0216 0.0403 0.0094 -0.0257 -0.0404 -0.0154 0.0359 0.0331 -0.0432 -0.1049 75 O23 1s 0.0311 -0.0313 0.0238 0.0686 0.1115 0.0346 -0.0608 -0.0847 0.0806 0.4114 76 O23 2px -0.0824 0.0383 -0.0178 -0.0993 -0.0957 -0.0561 -0.1199 0.1015 0.0051 -0.0451 77 O23 2px -0.1115 0.0449 -0.0129 -0.1435 -0.1286 -0.0951 -0.1593 0.1852 -0.0508 -0.1382 78 O23 2px -0.1056 -0.3119 -0.2526 1.5032 1.5642 0.3784 1.3395 -1.8035 -0.4912 1.0196 79 O23 2py 0.1125 0.0840 -0.0598 0.0384 -0.0704 -0.0734 -0.0394 0.0463 -0.0995 0.1140 80 O23 2py 0.0956 0.0952 -0.0654 0.0854 0.0135 -0.1119 0.0249 0.0589 -0.3057 0.1211 81 O23 2py -1.2251 -1.4542 0.4281 -0.1131 0.9236 0.8402 -0.0364 -0.5388 1.2302 -0.6631 82 O23 2pz 0.0124 0.0081 0.1222 -0.0676 0.1535 -0.0135 0.0086 0.0334 -0.0692 -0.0547 83 O23 2pz 0.0125 0.0264 0.1819 -0.0888 0.3264 0.0195 0.0018 0.0868 -0.1305 -0.0486 84 O23 2pz -0.1259 0.2064 -1.1091 1.2085 -1.1480 -0.0548 0.5519 -0.8698 0.3795 -0.8114 85 O23 3d2- -0.0031 -0.0044 -0.0027 0.0022 -0.0008 -0.0017 0.0017 0.0010 -0.0148 -0.0049 86 O23 3d1- 0.0015 -0.0032 0.0033 0.0002 0.0062 -0.0015 -0.0083 0.0053 0.0009 0.0149 87 O23 3d0 0.0019 -0.0006 0.0021 -0.0015 -0.0009 0.0045 -0.0007 -0.0010 0.0038 -0.0009 88 O23 3d1+ -0.0029 0.0047 0.0008 -0.0031 0.0020 0.0061 -0.0005 0.0035 0.0014 0.0106 89 O23 3d2+ -0.0029 -0.0016 0.0016 -0.0009 0.0007 -0.0018 -0.0020 -0.0002 0.0099 0.0029 90 N12 1s 0.0049 -0.0038 0.0040 0.0032 0.0150 -0.0007 -0.0021 0.0628 -0.0372 0.0110 91 N12 2px -0.0509 -0.0136 -0.0142 -0.0505 0.0445 -0.2303 0.0387 -0.1490 0.0333 0.0970 92 N12 2px -0.2892 -0.2155 -0.0798 -0.1543 0.0546 -0.6335 -0.0157 -0.4363 0.1845 0.3677 93 N12 2py 0.0188 -0.0001 -0.0283 0.0469 -0.0736 0.1560 0.1091 -0.0582 0.0610 0.0333 94 N12 2py 0.1480 0.1033 -0.2197 0.2447 -0.1518 0.4534 0.2943 -0.2465 0.1173 0.2761 95 N12 2pz -0.0310 -0.0160 0.0440 -0.0138 0.0178 -0.0242 -0.2336 -0.1788 -0.0763 -0.1049 96 N12 2pz -0.0804 -0.0465 0.1488 -0.0524 0.0960 -0.0457 -0.6215 -0.4766 -0.1697 -0.4603 97 N3 1s -0.0003 0.0010 0.0017 -0.0018 0.0118 -0.0079 0.0035 0.0224 -0.0217 0.0144 98 N3 2px 0.0131 0.0144 0.0145 0.0175 0.0036 0.0856 -0.0377 -0.0905 -0.0544 0.1025 99 N3 2px -0.0067 0.0233 0.0811 0.0984 0.0685 0.2240 -0.0012 -0.2994 -0.2001 0.3247 100 N3 2pz 0.0164 0.0329 0.0013 0.0060 -0.0383 0.0699 -0.0618 -0.0853 0.0036 -0.0210 101 N3 2pz 0.0753 0.1115 0.0282 0.0171 -0.0293 0.1965 -0.1150 -0.2190 0.0007 -0.0759 102 N45 1s 0.0000 -0.0129 -0.0027 -0.0017 -0.0746 -0.0082 -0.0098 0.0050 -0.0139 0.0233 103 N45 2px -0.1826 0.1612 -0.0286 0.2406 0.0636 -0.0488 -0.0235 0.0244 0.0379 -0.0873 104 N45 2px -0.6936 0.3561 -0.0798 0.6782 0.1617 -0.1154 -0.1668 0.0664 0.1401 -0.3186 105 N45 2py 0.1127 -0.1253 0.1132 0.0452 0.0744 -0.0095 0.0180 0.0103 0.0225 -0.1198 106 N45 2py 0.4489 -0.3053 0.2558 0.0471 0.0895 -0.0652 0.0171 -0.0877 0.0057 -0.3596 107 N45 2pz 0.0641 -0.0585 0.2425 0.1515 -0.2044 -0.0984 -0.0444 0.0338 0.0785 0.0572 108 N45 2pz 0.1070 -0.2214 0.6138 0.3875 -1.3598 -0.3413 -0.5855 0.5062 0.6946 0.3757 109 N6 1s -0.0025 0.0047 -0.0038 0.0099 -0.0266 -0.0130 0.0040 -0.0094 -0.0224 0.0291 110 N6 2px 0.0163 -0.0557 -0.0699 0.1581 -0.0297 -0.0531 -0.0473 0.0019 0.0034 0.0565 111 N6 2px 0.0469 -0.1436 -0.1961 0.5324 0.0184 -0.2586 -0.0216 -0.0662 -0.0574 0.3573 112 N6 2pz -0.1052 0.0981 0.1242 -0.0752 -0.0781 0.0322 0.0565 -0.0297 -0.0170 0.0785 113 N6 2pz -0.3232 0.2571 0.3362 -0.3089 -0.4485 0.0601 0.0515 -0.0010 0.0326 0.4819 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0508 0.0776 0.0900 0.1177 0.1260 0.1592 0.1634 0.1985 0.2079 0.2171 1 FE1 1s -0.0328 -0.0019 -0.0604 -0.0020 0.0840 -0.0185 0.0342 -0.0047 0.0106 -0.0091 2 FE1 1s -0.0635 -0.0040 -0.1159 0.0057 0.1647 -0.0155 0.0473 0.0054 0.0154 -0.0153 3 FE1 1s -0.1095 -0.0081 -0.2154 -0.0509 0.2809 -0.1575 0.2074 -0.0777 0.0581 -0.0425 4 FE1 1s 0.8611 0.5409 1.7539 1.3073 -0.3820 2.3346 -2.5209 0.2027 -0.2501 0.1402 5 FE1 1s -1.2594 3.9778 5.8607 5.0677 6.4064 -3.8872 5.5077 4.0859 2.8234 -2.0843 6 FE1 1s -0.1006 0.4609 0.5896 0.5210 0.3887 -0.2764 0.4547 0.3321 0.0344 -0.0862 7 FE1 2px 0.0022 0.0045 -0.0026 0.0026 0.0011 -0.0120 -0.0104 -0.0030 -0.0063 -0.0006 8 FE1 2px 0.0159 0.0328 -0.0186 0.0190 0.0082 -0.0875 -0.0759 -0.0216 -0.0462 -0.0046 9 FE1 2px 0.0154 0.0328 -0.0283 0.0269 -0.0007 -0.0670 -0.0589 -0.0146 -0.0502 -0.0206 10 FE1 2px -0.2375 -0.8189 0.6066 -0.3863 0.1418 0.8723 0.8065 0.1275 0.8175 0.3435 11 FE1 2px -0.4526 0.3050 0.7332 -0.6442 0.3693 -0.6550 -0.6535 0.1658 -0.0436 -0.5348 12 FE1 2pz -0.0006 -0.0002 -0.0026 -0.0022 0.0001 -0.0087 0.0115 0.0006 -0.0010 0.0003 13 FE1 2pz -0.0046 -0.0015 -0.0193 -0.0158 0.0008 -0.0634 0.0839 0.0039 -0.0069 0.0020 14 FE1 2pz -0.0207 0.0148 0.0036 0.0111 0.0293 -0.0638 0.0843 0.0414 -0.0164 0.0000 15 FE1 2pz 0.2361 -0.6055 -0.1945 -0.8526 -1.7788 0.5272 -1.0904 -0.7716 0.3890 0.1412 16 FE1 2pz 0.5554 -1.3300 -1.7744 -1.5098 -1.4311 0.9082 -1.3780 -1.2862 -0.4904 0.4242 17 FE1 3d0 -0.0099 0.0175 0.0221 0.0261 0.0482 0.0366 -0.0300 -0.0884 0.0328 -0.0149 18 FE1 3d0 0.0134 0.0458 0.0722 0.0507 0.0485 0.0297 -0.0214 -0.1240 0.0375 -0.0161 19 FE1 3d0 -0.4402 -0.1307 -0.9224 -0.0185 0.3972 -0.2131 0.4811 3.1525 -1.4844 0.3146 20 FE1 3d1+ 0.0203 0.0003 -0.0005 -0.0059 0.0036 -0.0477 -0.0296 -0.0050 -0.0024 -0.0358 21 FE1 3d1+ 0.0218 0.0090 0.0026 -0.0286 0.0050 0.0157 0.0276 0.0007 0.0456 -0.0294 22 FE1 3d1+ -0.2913 -0.0904 -0.0143 0.1058 -0.0940 0.1782 -0.0114 -0.0030 -0.2151 -0.2769 23 FE1 3d2+ 0.0094 0.0165 -0.0008 0.0011 -0.0017 0.0181 0.0250 0.0076 0.0480 -0.0031 24 FE1 3d2+ 0.0282 0.0115 -0.0026 0.0193 0.0025 -0.0234 0.0053 0.0036 0.0437 0.0442 25 FE1 3d2+ -0.5581 -0.1638 0.0822 -0.1436 -0.0436 -0.0439 -0.3616 0.0770 -0.6818 -0.0781 26 FE1 4f0 -0.0013 0.0010 -0.0002 0.0011 0.0017 0.0010 0.0002 0.0018 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0000 0.0004 -0.0012 0.0000 -0.0003 -0.0003 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 0.0002 -0.0003 0.0002 0.0007 0.0007 0.0005 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0014 0.0013 -0.0017 -0.0009 0.0006 -0.0002 30 FE2 1s -0.0292 0.0228 0.0236 0.0288 0.0063 0.0127 -0.0087 -0.0172 -0.0122 0.0028 31 FE2 1s -0.0614 0.0453 0.0492 0.0653 0.0227 0.0378 -0.0337 -0.0427 -0.0176 0.0057 32 FE2 1s -0.0899 0.0819 0.0765 0.0690 -0.0241 -0.0133 0.0447 -0.0259 -0.0783 0.0117 33 FE2 1s 0.6850 -0.4364 -0.4201 0.0461 1.1230 1.4059 -1.8540 -1.0990 1.3323 -0.2631 34 FE2 1s -0.0013 -3.9698 -6.7994 -5.4800 -5.9298 2.5274 -3.9207 -3.4747 -3.1282 2.1009 35 FE2 1s 0.3381 -0.4718 -0.4246 -0.5925 -0.7015 0.1561 -0.3106 -0.5321 -0.0974 0.1088 36 FE2 2px 0.0017 -0.0098 -0.0016 0.0157 -0.0019 -0.0011 0.0008 -0.0026 -0.0037 -0.0022 37 FE2 2px 0.0125 -0.0719 -0.0117 0.1156 -0.0143 -0.0079 0.0056 -0.0196 -0.0274 -0.0158 38 FE2 2px -0.0087 -0.0540 -0.0094 0.0699 -0.0179 -0.0100 -0.0039 -0.0097 -0.0167 -0.0392 39 FE2 2px 0.2260 1.2515 -0.0750 -1.2908 0.2275 0.1592 -0.0346 0.1573 0.2592 0.7286 40 FE2 2px 1.0209 0.0922 -0.3930 0.5320 -0.0911 0.7107 0.6477 -0.0427 -0.0949 -0.1314 41 FE2 2pz 0.0001 -0.0007 -0.0017 0.0035 0.0098 0.0073 -0.0083 0.0037 0.0046 -0.0029 42 FE2 2pz 0.0007 -0.0050 -0.0126 0.0261 0.0726 0.0538 -0.0615 0.0271 0.0341 -0.0218 43 FE2 2pz -0.0029 0.0320 0.0362 0.0555 0.0696 0.0280 -0.0181 0.0215 0.0044 -0.0124 44 FE2 2pz 0.0808 -0.4915 -0.4225 -0.8602 -1.3111 0.0987 -0.4624 -1.6318 0.3215 0.2325 45 FE2 2pz 0.3741 -1.3249 -1.8294 -1.7458 -1.9645 0.6805 -1.1437 -1.1099 -0.6591 0.5113 46 FE2 3d0 -0.0089 0.0226 0.0073 0.0200 0.0470 0.0171 -0.0024 -0.0464 -0.0152 0.0004 47 FE2 3d0 0.0237 0.0260 0.0216 0.0201 0.0118 0.0386 -0.0276 -0.0542 -0.0059 -0.0022 48 FE2 3d0 -0.0711 -1.0463 -0.4884 -0.9529 -1.2842 -0.4739 -0.2606 0.3654 1.2475 -0.1317 49 FE2 3d1+ -0.0158 0.0121 0.0171 -0.0403 0.0181 0.0051 -0.0100 -0.0084 -0.0452 0.0336 50 FE2 3d1+ 0.0017 -0.0333 -0.0174 0.0377 -0.0068 0.0020 -0.0079 -0.0115 -0.0572 0.0133 51 FE2 3d1+ 0.3679 0.1965 0.0969 0.1925 0.0554 -0.3173 0.0471 0.2527 1.4315 0.3075 52 FE2 3d2+ 0.0024 0.0202 0.0133 -0.0122 0.0032 -0.0308 -0.0112 0.0111 0.0866 -0.0241 53 FE2 3d2+ 0.0213 0.0096 -0.0048 0.0315 -0.0078 -0.0406 -0.0165 0.0113 0.0699 0.0309 54 FE2 3d2+ -0.1521 -0.3427 -0.2339 -0.0779 -0.0038 0.9416 0.4393 -0.2934 -2.0443 0.4584 55 FE2 4f0 0.0008 0.0005 0.0009 0.0010 -0.0003 -0.0003 0.0009 0.0008 -0.0011 0.0004 56 FE2 4f1+ -0.0002 0.0002 -0.0009 0.0014 -0.0010 0.0000 0.0001 -0.0003 0.0000 -0.0038 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0012 -0.0009 0.0001 -0.0003 -0.0003 -0.0012 -0.0025 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0017 0.0018 0.0015 -0.0018 -0.0004 0.0011 -0.0005 59 H1 1s -0.0030 0.0008 -0.0017 -0.0294 -0.0896 -0.0247 0.0469 0.0380 -0.0053 -0.1574 60 H1 1s 0.0972 0.0006 0.0599 -0.3277 -0.8538 -0.1922 0.6652 0.2165 -0.2933 -2.1798 61 H23 1s 0.0754 -0.0285 0.0296 -0.0411 -0.1031 -0.0809 0.0555 0.0609 -0.0382 0.1798 62 H23 1s 0.5048 -0.1325 0.3355 -0.2980 -0.8581 -1.0488 0.7125 0.2399 -0.2118 2.2622 63 O1 1s 0.0116 0.0015 0.0242 -0.0502 -0.0749 -0.0058 0.0636 -0.0090 0.0145 -0.0213 64 O1 1s -0.0012 -0.0651 -0.1566 0.5086 0.4003 -0.0008 -0.6345 -0.0522 -0.0038 0.1886 65 O1 2px 0.0593 0.0080 0.0442 -0.0376 0.0073 -0.0120 -0.0029 -0.0133 0.0547 0.2260 66 O1 2px 0.0917 -0.0157 0.0471 -0.1142 0.0952 -0.0213 -0.0017 0.0603 0.2080 0.7243 67 O1 2px -0.3625 -0.2102 -0.4172 0.5645 0.6761 0.2787 -1.0729 0.1151 0.7297 1.8144 68 O1 2pz -0.0490 -0.0136 0.0365 -0.0729 0.0895 -0.0822 -0.0019 0.0328 -0.0225 -0.0003 69 O1 2pz -0.0891 -0.0135 0.1770 -0.1280 0.1945 -0.1891 -0.0073 0.0889 -0.0589 0.0182 70 O1 2pz 0.8881 1.0201 -2.9629 -0.4127 -0.8863 1.3698 -0.1176 -0.2858 -1.7696 0.8370 71 O1 3d0 -0.0004 -0.0006 0.0010 -0.0018 0.0073 0.0142 -0.0068 -0.0023 -0.0067 0.0066 72 O1 3d1+ 0.0018 0.0071 -0.0141 -0.0050 0.0035 -0.0034 -0.0002 -0.0016 -0.0001 -0.0007 73 O1 3d2+ 0.0029 -0.0013 0.0002 -0.0025 -0.0083 0.0005 -0.0019 0.0072 -0.0045 -0.0151 74 O23 1s 0.0781 -0.0049 0.0602 -0.0125 -0.1105 -0.0953 0.0474 -0.0585 -0.0505 0.0407 75 O23 1s -0.3023 0.0575 -0.1516 -0.0621 0.7079 0.9729 -0.4761 0.2481 0.3159 -0.3246 76 O23 2px 0.0750 0.0010 0.0274 -0.0097 0.1075 0.0258 -0.0388 -0.0106 -0.1865 0.0651 77 O23 2px 0.2106 0.0238 0.1437 -0.0837 0.1969 0.1194 -0.0389 -0.0823 -0.4564 0.2002 78 O23 2px -1.5797 -0.6955 -0.5503 0.6954 -1.3265 -0.8109 0.5257 -0.6136 -1.4857 1.5296 79 O23 2py -0.0315 0.0210 -0.0228 0.0162 0.0667 -0.0075 0.0150 0.0660 0.1664 0.1942 80 O23 2py 0.0577 0.1164 0.1029 0.0518 0.0967 -0.0659 0.0628 0.0168 0.4990 0.6484 81 O23 2py 0.8524 0.4858 0.6822 -0.6414 -0.7440 -1.5591 1.3114 -0.3813 0.8470 1.3210 82 O23 2pz 0.0658 0.0155 -0.1171 0.0763 0.0642 0.0036 0.1428 0.0795 0.0077 -0.0215 83 O23 2pz 0.1663 0.1228 -0.1267 0.2235 0.0830 0.0246 0.3053 0.2116 -0.0076 -0.0555 84 O23 2pz -1.6343 -2.4556 -1.5245 -1.8582 -0.3018 0.2934 -1.7239 -0.1940 -1.3079 0.5483 85 O23 3d2- 0.0082 -0.0033 0.0025 -0.0110 -0.0101 0.0028 0.0016 0.0173 0.0131 0.0151 86 O23 3d1- 0.0043 0.0136 0.0093 0.0013 -0.0112 -0.0025 -0.0111 0.0034 -0.0001 -0.0020 87 O23 3d0 0.0000 0.0014 -0.0004 0.0103 0.0104 0.0088 -0.0195 -0.0045 0.0141 -0.0103 88 O23 3d1+ 0.0049 0.0010 0.0035 0.0081 -0.0078 0.0103 0.0048 0.0019 -0.0060 0.0019 89 O23 3d2+ -0.0001 0.0072 0.0039 -0.0095 0.0096 0.0067 0.0081 -0.0027 0.0170 -0.0098 90 N12 1s -0.0008 -0.0086 -0.0558 -0.0209 0.0333 -0.0530 -0.0151 -0.0257 -0.0197 0.0030 91 N12 2px 0.1241 -0.1958 0.1074 0.0476 0.0013 -0.0723 -0.0575 0.0284 0.0154 -0.0450 92 N12 2px 0.4983 -0.8891 0.4088 0.1483 -0.0805 -0.1641 -0.2552 0.4791 0.2799 -0.1715 93 N12 2py 0.0957 0.0606 0.0655 -0.0118 -0.0627 0.0684 -0.0437 0.0839 -0.0563 0.0433 94 N12 2py 0.1551 0.0594 0.1418 -0.2019 -0.4984 0.9008 -0.2306 1.0550 -0.4230 0.1535 95 N12 2pz -0.1052 0.0551 0.0062 0.0390 -0.1288 0.0473 -0.0142 -0.1645 0.0127 0.0758 96 N12 2pz -0.2544 0.1692 0.2108 0.0494 -0.8354 0.7761 -0.1592 -1.6480 0.6611 0.2459 97 N3 1s -0.0059 -0.0171 -0.0285 -0.0055 0.0066 0.0358 0.0470 -0.0061 0.0134 0.0024 98 N3 2px 0.1399 -0.0837 -0.0383 -0.0399 0.0728 -0.0445 0.0212 -0.0551 0.0145 -0.0124 99 N3 2px 0.4271 -0.3816 0.0016 -0.2034 0.4645 -0.0214 0.5206 -0.6164 0.3747 -0.1745 100 N3 2pz 0.0800 -0.0049 0.0722 -0.0435 -0.0056 -0.0100 -0.0522 -0.0915 0.0064 -0.0620 101 N3 2pz 0.2801 -0.0026 0.2870 -0.1292 -0.1393 -0.2252 -0.6394 -0.7186 -0.0089 -0.1785 102 N45 1s 0.0079 0.0051 0.0304 0.0657 0.0007 -0.0024 0.0408 -0.0161 -0.0075 0.0136 103 N45 2px 0.1122 0.0527 -0.1330 0.0217 -0.0513 -0.0278 -0.0435 0.0395 0.1050 -0.0518 104 N45 2px 0.4952 0.4067 -0.5611 0.1849 -0.2076 -0.3935 -0.3543 0.4528 1.3030 -0.4042 105 N45 2py 0.0256 -0.1008 -0.0303 -0.1339 0.0107 0.0415 -0.0338 0.0373 0.0114 0.0234 106 N45 2py -0.1359 -0.4352 -0.0838 -0.9043 0.2305 0.4371 -0.2433 0.4012 -0.4600 0.0642 107 N45 2pz 0.0309 -0.0074 -0.0524 -0.0073 -0.0319 0.0457 -0.0223 0.0345 -0.0356 -0.0374 108 N45 2pz 0.1359 -0.7037 -0.6941 -0.2531 -0.7716 0.1839 -0.1071 0.0888 -0.1256 -0.0679 109 N6 1s -0.0232 0.0357 0.0294 -0.0294 0.0070 -0.0195 -0.0055 -0.0038 0.0022 -0.0111 110 N6 2px 0.0140 0.0681 0.0386 0.0092 0.0189 0.0010 0.0242 -0.0135 -0.0432 0.0251 111 N6 2px 0.0121 0.5248 0.2096 -0.3262 0.0803 0.0509 0.1357 -0.2883 -0.4428 0.0387 112 N6 2pz -0.1054 -0.0396 -0.0132 -0.0161 -0.0305 -0.0282 -0.0404 0.0300 0.0370 0.0631 113 N6 2pz -0.4763 -0.1658 -0.1132 -0.5726 -0.3319 -0.3215 -0.3196 0.1823 0.6449 0.1460 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2661 0.2827 0.3173 0.3492 0.3761 0.3905 0.6518 0.7195 0.7918 0.8049 1 FE1 1s -0.0035 0.0028 0.0161 -0.0156 0.0939 0.0284 0.0314 -0.0048 0.0038 -0.0070 2 FE1 1s -0.0012 0.0006 0.0335 -0.0271 0.1703 0.0509 0.0940 -0.0142 -0.0082 -0.0054 3 FE1 1s -0.0370 0.0304 0.0520 -0.0735 0.4153 0.1273 -0.0085 0.0003 0.0890 -0.0637 4 FE1 1s 0.5047 -0.3456 -0.0304 0.4719 -2.7071 -1.5256 0.3756 -0.0191 -1.0191 -0.4438 5 FE1 1s -2.6366 3.0606 1.1518 1.9020 -2.8783 12.8372 1.8886 -0.3628 3.5811 2.8471 6 FE1 1s -0.0907 0.1850 -0.2823 0.1841 -0.2759 0.7776 -0.0722 -0.0394 0.0421 -0.0054 7 FE1 2px 0.0009 -0.0016 0.0002 -0.0176 -0.0032 0.0042 0.0023 0.0037 -0.0143 0.0060 8 FE1 2px 0.0062 -0.0114 0.0014 -0.1292 -0.0233 0.0307 0.0173 0.0274 -0.1068 0.0449 9 FE1 2px 0.0313 -0.0057 0.0035 -0.1378 -0.0289 0.0235 -0.0086 -0.0162 0.0635 -0.0310 10 FE1 2px -0.9409 -0.6468 -0.1103 2.2247 0.4876 -0.3931 0.0932 0.3590 -0.2338 0.1244 11 FE1 2px 0.0573 0.4980 -0.0643 1.0391 0.1956 -0.5540 -0.1319 -0.3284 0.4291 -0.1741 12 FE1 2pz -0.0020 0.0010 -0.0024 0.0031 -0.0162 0.0061 0.0128 -0.0020 -0.0101 -0.0056 13 FE1 2pz -0.0144 0.0074 -0.0178 0.0227 -0.1188 0.0451 0.0950 -0.0147 -0.0753 -0.0420 14 FE1 2pz -0.0129 0.0075 -0.0353 0.0374 -0.1737 0.0033 -0.0640 0.0111 0.0336 0.0809 15 FE1 2pz 0.0559 -0.0569 1.3815 -0.7304 3.3460 0.1212 0.4812 -0.0886 0.5214 -0.1209 16 FE1 2pz 0.4897 -0.6894 0.0634 -0.5381 0.7462 -3.0099 -0.5047 0.1542 -0.5455 -0.6051 17 FE1 3d0 -0.0081 0.0224 -0.0600 0.0264 -0.0524 0.0698 -0.1404 0.0228 0.0809 0.3072 18 FE1 3d0 -0.0005 0.0214 -0.0875 -0.0002 0.0252 0.0259 0.1891 -0.0310 -0.1108 -0.4543 19 FE1 3d0 0.4573 -0.8588 -0.6259 -0.1071 -1.2644 -2.8694 -1.2282 0.2757 -1.1160 0.1689 20 FE1 3d1+ 0.0814 0.0119 0.0056 0.0110 -0.0042 0.0051 -0.0113 -0.0270 0.1401 -0.0991 21 FE1 3d1+ 0.0881 -0.0037 0.0010 0.0537 0.0178 -0.0193 0.0579 0.0911 -0.4520 0.2521 22 FE1 3d1+ -1.6950 0.8384 -0.0765 -2.3223 -0.3646 -0.1238 -0.1568 -0.4952 0.7415 -0.3435 23 FE1 3d2+ 0.0704 -0.0706 -0.0035 -0.0045 -0.0094 0.0012 0.0039 0.0506 -0.0299 -0.0058 24 FE1 3d2+ 0.1048 -0.0825 0.0048 -0.0021 -0.0056 0.0379 -0.0307 -0.1039 0.1888 -0.0347 25 FE1 3d2+ -2.2671 1.9633 -0.0284 0.5539 0.2830 -0.5797 0.0239 -0.2995 -0.1805 -0.0424 26 FE1 4f0 0.0004 -0.0005 -0.0029 -0.0007 0.0020 -0.0012 -0.0036 0.0006 0.0008 0.0043 27 FE1 4f1+ -0.0003 0.0003 -0.0002 -0.0032 -0.0007 -0.0007 -0.0004 0.0006 0.0015 -0.0015 28 FE1 4f2+ -0.0002 0.0014 0.0001 0.0038 0.0011 -0.0005 0.0003 0.0006 -0.0008 0.0000 29 FE1 4f3+ 0.0011 -0.0006 0.0005 -0.0005 0.0033 -0.0003 0.0004 -0.0001 -0.0002 -0.0011 30 FE2 1s 0.0069 0.0033 -0.0983 -0.0004 -0.0048 -0.0211 0.0105 0.0004 -0.0059 0.0017 31 FE2 1s 0.0132 0.0097 -0.2037 -0.0028 -0.0084 -0.0553 0.0722 -0.0028 0.0151 0.0392 32 FE2 1s 0.0286 -0.0017 -0.3511 0.0069 -0.0257 -0.0299 -0.1830 0.0175 -0.1486 -0.1469 33 FE2 1s -0.1591 0.2581 2.6230 0.1265 -0.0285 0.9074 1.8225 -0.2612 1.0610 0.3380 34 FE2 1s 2.3813 -3.0499 -1.0285 -1.9905 2.7970 -12.7846 -2.2771 0.4410 -3.6499 -2.8137 35 FE2 1s 0.1138 -0.1801 0.0595 -0.1983 0.5007 -0.7710 -0.1398 0.0530 -0.0276 -0.0071 36 FE2 2px -0.0096 -0.0112 -0.0007 0.0127 0.0032 -0.0015 -0.0013 -0.0184 -0.0044 0.0017 37 FE2 2px -0.0709 -0.0831 -0.0052 0.0942 0.0240 -0.0111 -0.0095 -0.1396 -0.0336 0.0132 38 FE2 2px -0.0531 -0.0452 -0.0002 0.0713 0.0142 -0.0082 0.0082 0.0900 0.0209 -0.0094 39 FE2 2px 0.7916 0.3315 0.0258 -1.9776 -0.4496 0.4022 -0.0894 -0.4198 0.1949 -0.0713 40 FE2 2px 0.7410 0.8013 0.0581 -0.6855 -0.1393 -0.0357 0.0767 0.6742 -0.0684 0.0834 41 FE2 2pz -0.0004 0.0025 -0.0112 0.0026 -0.0012 0.0157 -0.0231 0.0020 -0.0077 -0.0016 42 FE2 2pz -0.0027 0.0187 -0.0830 0.0192 -0.0091 0.1169 -0.1741 0.0153 -0.0584 -0.0121 43 FE2 2pz 0.0067 0.0125 -0.1492 0.0124 -0.0357 0.0195 0.0805 -0.0087 0.0092 -0.0290 44 FE2 2pz -0.0827 -0.1169 3.0668 -0.4395 1.4978 -0.6351 0.4879 -0.0754 0.4240 -0.1123 45 FE2 2pz 0.5791 -0.7427 -0.1656 -0.5400 1.0292 -3.0863 -0.0626 0.0713 -0.3114 -0.1168 46 FE2 3d0 0.0167 -0.0180 0.0682 -0.0224 0.1063 -0.1052 -0.1212 0.0292 0.1272 0.3548 47 FE2 3d0 0.0137 -0.0032 -0.0757 0.0017 0.0055 0.0571 0.2284 -0.0567 -0.2754 -0.7684 48 FE2 3d0 -0.7836 0.7151 1.9638 0.0726 0.1176 3.0036 0.4924 -0.0989 1.5875 1.6968 49 FE2 3d1+ 0.0155 -0.0454 0.0031 -0.0140 -0.0022 0.0345 -0.0167 -0.1692 -0.0647 0.1281 50 FE2 3d1+ -0.0223 -0.0414 0.0044 0.0436 0.0031 0.0242 0.0564 0.5879 0.1982 -0.2916 51 FE2 3d1+ -0.3844 1.6250 -0.1474 -1.8197 -0.2433 -0.7272 -0.1633 -1.0043 -0.0626 0.2178 52 FE2 3d2+ -0.0397 -0.0154 -0.0166 -0.0108 -0.0003 -0.0675 -0.0077 -0.0512 0.0612 -0.1700 53 FE2 3d2+ -0.0471 -0.0003 0.0007 0.0061 0.0033 0.0562 0.0276 0.2561 -0.0919 0.3539 54 FE2 3d2+ 1.7342 0.3151 0.2914 -0.0160 -0.1145 0.8909 0.0384 -0.1146 -0.1518 -0.2808 55 FE2 4f0 0.0004 -0.0001 0.0000 0.0004 -0.0043 -0.0026 0.0008 -0.0003 -0.0031 -0.0042 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0025 0.0003 -0.0010 0.0001 0.0020 0.0009 -0.0009 57 FE2 4f2+ -0.0023 -0.0027 -0.0001 0.0018 0.0004 0.0000 0.0001 0.0015 -0.0002 0.0004 58 FE2 4f3+ -0.0002 0.0005 -0.0027 0.0001 -0.0002 0.0008 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0436 0.0211 -0.0323 -0.0132 0.0023 -0.0183 0.0850 0.0665 0.0870 -0.1593 60 H1 1s 0.6508 0.7515 -0.9649 -0.0414 0.9614 0.0335 -0.3502 -0.0301 -0.0618 0.2824 61 H23 1s -0.0486 -0.0299 -0.0658 -0.0083 0.0240 0.0633 0.1713 -0.1077 -0.1828 -0.0847 62 H23 1s -0.5523 -0.7007 -2.1469 -0.4696 1.9529 0.6756 -0.7092 0.1648 0.2057 0.1336 63 O1 1s 0.0364 0.0594 0.0163 0.0375 -0.0256 -0.0290 -0.0173 0.0138 0.0110 0.0038 64 O1 1s -0.4371 -0.9312 0.0474 -0.3976 -0.0660 0.1738 -0.0216 0.1459 0.1535 -0.1791 65 O1 2px -0.0408 -0.0642 0.1527 0.0180 -0.1787 -0.0506 0.0796 0.0370 0.0344 -0.0664 66 O1 2px -0.0958 -0.0990 0.4625 0.1422 -0.4770 -0.0902 0.0172 0.0653 0.0911 0.0549 67 O1 2px -0.9939 -1.9832 0.9558 -0.3875 -1.0671 0.2798 0.2717 0.0015 0.0383 0.0965 68 O1 2pz 0.0855 0.0263 0.1144 -0.1654 0.0630 0.0276 0.0157 0.0504 -0.0252 0.0299 69 O1 2pz 0.2327 0.0773 0.2495 -0.5238 0.1273 0.0002 0.0585 0.0326 0.0699 0.0096 70 O1 2pz 2.4062 -1.4092 -0.8174 -0.6988 -0.2426 -2.4628 -0.7612 0.6326 -1.6617 -0.9124 71 O1 3d0 -0.0035 0.0079 0.0020 0.0028 0.0064 0.0047 -0.0237 0.0014 0.0084 0.0490 72 O1 3d1+ -0.0002 0.0023 0.0111 -0.0100 0.0136 -0.0029 0.0105 0.0223 -0.0012 0.0060 73 O1 3d2+ -0.0020 -0.0057 0.0040 -0.0052 -0.0101 -0.0011 0.0237 0.0149 0.0170 -0.0489 74 O23 1s -0.0424 -0.0656 0.0163 -0.0207 -0.0655 -0.0291 -0.0360 -0.0040 -0.0092 0.0253 75 O23 1s 0.4899 0.9543 0.2320 0.3893 0.1058 -0.1712 -0.0208 -0.1387 -0.2546 -0.1337 76 O23 2px -0.1093 -0.0236 -0.1627 -0.0578 0.1771 0.0919 -0.0695 -0.0803 -0.1443 0.1570 77 O23 2px -0.2359 0.0626 -0.4818 -0.1077 0.5087 0.1896 -0.0219 0.1406 0.2328 -0.2551 78 O23 2px -1.2588 -0.7462 -0.9288 -0.5019 0.9262 1.1095 -0.2265 -0.3117 -0.3964 -0.2182 79 O23 2py 0.0492 -0.0305 -0.2878 -0.0375 0.3037 0.0781 -0.1523 0.1223 0.1651 -0.0767 80 O23 2py 0.1499 -0.0765 -0.8741 -0.0574 0.8928 0.2015 -0.0404 -0.0108 -0.0872 -0.0803 81 O23 2py -0.3436 -1.7781 -2.0380 -0.6665 1.6016 0.3410 -0.4761 0.2501 0.2101 -0.1481 82 O23 2pz -0.0911 -0.0544 0.2202 0.1127 0.2234 -0.0093 0.0220 -0.0514 0.0395 -0.0117 83 O23 2pz -0.2505 -0.1590 0.4889 0.3703 0.5502 -0.1455 0.1111 -0.0304 0.1627 0.0291 84 O23 2pz -0.2688 -1.0711 -2.2789 -0.2365 0.2303 -7.7712 -1.7859 -0.2442 -2.6555 -2.0089 85 O23 3d2- 0.0086 0.0107 0.0062 0.0108 -0.0117 -0.0069 0.0395 -0.0131 -0.0271 -0.0571 86 O23 3d1- -0.0086 0.0120 -0.0174 -0.0076 -0.0278 0.0085 -0.0077 0.0361 -0.0318 0.0008 87 O23 3d0 0.0066 -0.0068 -0.0001 -0.0028 0.0096 -0.0077 -0.0474 0.0110 0.0290 0.0578 88 O23 3d1+ 0.0122 -0.0088 -0.0073 0.0145 -0.0139 0.0178 -0.0096 -0.0143 -0.0023 0.0120 89 O23 3d2+ 0.0131 0.0121 -0.0059 0.0073 0.0087 -0.0147 -0.0239 0.0287 0.0498 -0.0183 90 N12 1s 0.0107 0.0211 -0.0045 0.0492 -0.0089 -0.0148 0.0560 0.0131 -0.1037 0.0197 91 N12 2px 0.0834 -0.0595 -0.0187 0.0581 -0.0557 -0.0724 -0.2189 0.0244 0.1618 0.0309 92 N12 2px 1.2047 -1.1529 0.0995 -0.0963 0.1584 -0.2419 0.1921 0.2708 -0.7615 0.1801 93 N12 2py -0.0466 0.0511 -0.0358 0.0439 -0.1169 -0.1418 -0.4479 -0.0587 0.5923 -0.0942 94 N12 2py -1.0767 0.3149 0.1148 -0.2841 0.3902 -0.9620 0.1992 0.0640 -0.8594 0.0386 95 N12 2pz 0.0721 0.0248 -0.0262 0.0874 -0.0659 -0.0345 -0.2319 -0.0750 0.3662 -0.1028 96 N12 2pz 0.4087 -0.2166 -0.0180 0.4073 0.4413 0.7198 0.7922 0.0852 -0.6339 -0.0043 97 N3 1s -0.0070 -0.0257 -0.0042 -0.0438 -0.0224 0.0049 0.0069 -0.0246 0.0569 -0.0313 98 N3 2px -0.0266 0.0353 0.0192 0.0154 0.0580 0.0671 0.1299 -0.0888 0.1402 -0.1171 99 N3 2px -0.6673 0.2222 -0.1159 0.0569 -0.1000 0.3739 0.1168 0.1310 -0.2214 0.2328 100 N3 2pz -0.0591 -0.0181 -0.0376 -0.0735 -0.0600 -0.0834 -0.0987 0.1704 -0.3035 0.1702 101 N3 2pz -0.3389 0.5458 -0.0079 -0.2936 0.1999 0.2262 0.3140 -0.3930 0.5802 -0.4129 102 N45 1s 0.0156 0.0427 0.0207 -0.0289 -0.0038 -0.0202 0.0716 -0.0929 0.0273 0.0397 103 N45 2px -0.0352 0.0267 0.0962 -0.0440 -0.0004 0.1304 -0.3122 0.0389 -0.1336 -0.0756 104 N45 2px -0.7949 0.0174 -0.2255 -0.1832 -0.1968 0.1953 0.3145 -0.7316 0.3192 0.5031 105 N45 2py 0.0194 0.0461 0.1836 0.0234 0.0220 0.2646 -0.5043 0.5255 -0.1552 -0.2556 106 N45 2py 0.4607 -0.1132 -0.0764 0.2627 -0.3523 1.4072 0.6647 -0.5906 0.5904 0.6154 107 N45 2pz -0.0041 -0.0796 -0.1085 0.0053 -0.0218 -0.0248 0.2751 -0.3420 0.1492 0.1805 108 N45 2pz 0.0232 -0.0083 0.6144 0.3306 -0.0091 0.9831 -0.6098 0.7014 -0.0709 -0.0433 109 N6 1s -0.0196 -0.0387 0.0086 0.0260 0.0035 0.0022 0.0475 0.0810 0.0374 0.0124 110 N6 2px 0.0505 0.0193 -0.0960 -0.0247 -0.0222 -0.0813 0.3634 0.3983 0.2403 0.0829 111 N6 2px 0.3145 -0.4809 0.1236 -0.0636 0.1476 -0.3681 -0.4685 -0.7333 -0.4813 -0.3770 112 N6 2pz -0.0003 0.0896 -0.0530 -0.0311 -0.0123 -0.0338 0.1733 0.3014 0.1073 0.0914 113 N6 2pz -0.3655 0.2794 0.2268 -0.3511 -0.0677 0.2088 -0.4270 -0.6413 -0.1271 0.0398 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8456 0.9021 1.0029 1.1216 1.1532 1.1827 1.2090 1.2209 1.2450 1.2695 1 FE1 1s 0.0013 0.0019 -0.0018 -0.0018 0.0127 -0.0046 0.0034 -0.0377 0.0054 0.0038 2 FE1 1s -0.0560 -0.0221 -0.0108 -0.0057 0.0322 -0.0089 0.0106 -0.0930 0.0117 0.0135 3 FE1 1s 0.2658 0.1258 0.0244 -0.0007 0.0388 -0.0178 -0.0017 -0.1013 0.0217 -0.0085 4 FE1 1s -1.4099 -1.0292 -0.1528 0.0832 -0.9268 -0.0392 -0.0344 1.0003 -0.0841 0.0620 5 FE1 1s 3.2370 3.4627 0.4006 0.0957 -1.0134 0.0062 -0.4662 1.4270 -0.0691 -0.2304 6 FE1 1s -0.1158 -0.0432 0.0080 -0.0409 0.1396 -0.1438 0.0640 -0.2025 -0.0138 -0.0203 7 FE1 2px 0.0004 0.0117 0.0015 0.0022 0.0014 -0.0010 0.0051 0.0004 0.0014 0.0039 8 FE1 2px 0.0032 0.0878 0.0115 0.0165 0.0109 -0.0078 0.0389 0.0029 0.0104 0.0295 9 FE1 2px -0.0138 -0.0401 -0.0017 -0.0094 -0.0022 -0.0084 -0.0258 0.0027 -0.0019 -0.0251 10 FE1 2px 0.1404 -0.1341 -0.2271 0.2265 -0.0849 0.2681 -0.1257 -0.1475 0.0936 -0.1032 11 FE1 2px 0.0232 -0.4262 0.1343 -0.0873 0.0697 -0.2114 0.1605 0.1947 -0.2180 0.1908 12 FE1 2pz -0.0153 -0.0101 -0.0021 -0.0001 -0.0003 0.0042 0.0007 0.0034 -0.0023 0.0016 13 FE1 2pz -0.1146 -0.0755 -0.0156 -0.0008 -0.0016 0.0320 0.0052 0.0254 -0.0174 0.0122 14 FE1 2pz -0.0111 0.0229 0.0058 0.0020 -0.0129 -0.0075 -0.0082 0.0467 0.0020 -0.0120 15 FE1 2pz 0.8306 0.4470 0.0794 -0.0785 0.7008 -0.2066 0.1205 -1.3475 0.1885 0.0110 16 FE1 2pz 0.1830 -0.2334 -0.0293 0.0393 0.0838 0.1957 0.0143 -0.1868 -0.0481 0.0491 17 FE1 3d0 -0.2369 0.0073 0.0009 0.0094 -0.0076 -0.0891 0.0347 -0.3170 0.0306 0.0247 18 FE1 3d0 0.3825 -0.0057 -0.0023 -0.0070 -0.0820 0.1853 -0.0852 0.7892 -0.0798 -0.0558 19 FE1 3d0 -1.6108 -0.8544 -0.1417 0.0508 0.2085 0.3476 0.0854 -0.3511 -0.1501 0.1202 20 FE1 3d1+ -0.0648 0.0530 -0.3079 -0.0087 -0.0885 0.2776 -0.0195 -0.0864 -0.1357 0.0042 21 FE1 3d1+ 0.1323 0.0005 0.6324 -0.0099 0.1968 -0.6230 0.0072 0.1804 0.3019 -0.0581 22 FE1 3d1+ -0.2191 -0.3344 -0.7728 -0.2588 0.0100 -0.0439 0.2462 0.1222 0.0148 -0.3945 23 FE1 3d2+ -0.0259 0.1314 -0.4214 -0.2262 0.0511 -0.2161 0.0132 0.0682 0.1246 -0.1313 24 FE1 3d2+ 0.0496 -0.3320 0.8863 0.5082 -0.1112 0.4820 -0.0152 -0.1382 -0.3062 0.3736 25 FE1 3d2+ -0.1877 0.2985 -1.1840 -0.5479 0.0249 -0.2586 0.1284 0.0914 0.3981 -0.9212 26 FE1 4f0 -0.0040 -0.0012 -0.0003 0.0002 -0.0021 0.0010 -0.0004 0.0062 -0.0009 -0.0003 27 FE1 4f1+ -0.0012 0.0011 -0.0006 0.0013 0.0008 -0.0015 0.0003 0.0004 -0.0005 0.0003 28 FE1 4f2+ -0.0001 0.0015 -0.0018 0.0013 -0.0006 0.0024 0.0017 -0.0005 -0.0010 0.0018 29 FE1 4f3+ 0.0003 -0.0004 0.0002 0.0000 0.0001 -0.0013 0.0004 -0.0026 0.0007 0.0001 30 FE2 1s -0.0161 -0.0129 -0.0037 0.0008 -0.0056 0.0130 -0.0038 0.0503 -0.0057 -0.0023 31 FE2 1s -0.0351 -0.0216 -0.0095 0.0021 -0.0143 0.0376 -0.0136 0.1470 -0.0092 -0.0085 32 FE2 1s -0.0677 -0.0834 -0.0098 0.0006 -0.0061 0.0179 0.0079 0.0457 -0.0409 0.0059 33 FE2 1s 1.0780 0.6917 0.1244 0.0223 -0.5555 -0.6112 0.0085 -0.5999 0.3063 -0.0153 34 FE2 1s -3.0839 -3.2948 -0.4078 -0.0162 0.5642 -0.1088 0.5252 -1.6795 -0.0803 0.2513 35 FE2 1s 0.1100 0.0242 -0.0020 0.0115 0.0738 0.1960 -0.0845 0.2588 0.0599 0.0023 36 FE2 2px 0.0002 0.0063 -0.0051 0.0033 0.0004 0.0015 0.0062 0.0012 -0.0023 0.0056 37 FE2 2px 0.0013 0.0482 -0.0388 0.0254 0.0032 0.0113 0.0482 0.0096 -0.0176 0.0435 38 FE2 2px -0.0005 -0.0338 0.0155 -0.0395 -0.0087 0.0013 -0.0404 -0.0124 0.0246 -0.0308 39 FE2 2px -0.0790 0.0488 0.1582 0.4763 0.0319 0.0275 -0.0398 -0.0444 0.1239 -0.1072 40 FE2 2px 0.1248 -0.2323 0.1389 -0.3183 -0.0111 -0.0431 -0.1765 0.0167 -0.4775 0.0314 41 FE2 2pz -0.0095 -0.0041 -0.0004 0.0003 -0.0029 0.0000 -0.0002 0.0016 -0.0001 -0.0001 42 FE2 2pz -0.0722 -0.0313 -0.0033 0.0023 -0.0226 0.0000 -0.0015 0.0123 -0.0004 -0.0007 43 FE2 2pz 0.0456 0.0041 -0.0002 -0.0005 -0.0037 0.0148 -0.0035 0.0648 -0.0145 -0.0014 44 FE2 2pz 0.6699 0.3477 0.0671 -0.0071 -0.0141 -0.5521 0.1343 -1.3543 0.2538 -0.0015 45 FE2 2pz -0.4520 -0.4543 -0.0553 0.0031 0.1379 0.1277 -0.0503 0.0975 0.1982 0.0363 46 FE2 3d0 -0.1691 0.0127 -0.0080 0.0195 -0.1380 0.0240 -0.0143 0.2039 -0.0406 -0.0067 47 FE2 3d0 0.3619 -0.0466 0.0156 -0.0428 0.3087 -0.1127 0.0537 -0.6295 0.1137 0.0256 48 FE2 3d0 0.8413 1.2461 0.1485 0.0078 -0.0341 -0.1160 0.0028 -0.2263 -0.1178 -0.0826 49 FE2 3d1+ 0.1393 -0.2060 0.0267 -0.3678 -0.1087 0.1617 -0.0073 -0.0730 0.0898 -0.1002 50 FE2 3d1+ -0.2999 0.4240 -0.0314 0.8926 0.2576 -0.3823 0.0029 0.1775 -0.2535 0.2519 51 FE2 3d1+ 0.2576 -0.7281 -0.3019 -0.2794 -0.0640 0.0952 0.5747 0.0627 0.3058 -0.4604 52 FE2 3d2+ -0.2242 0.3169 0.2224 -0.2232 -0.0551 0.0519 -0.1026 -0.0457 0.0479 -0.0323 53 FE2 3d2+ 0.5105 -0.8004 -0.5124 0.5308 0.1383 -0.1318 0.2558 0.1215 -0.1648 0.0902 54 FE2 3d2+ -0.5214 1.4614 0.5102 -0.1006 -0.0731 0.0598 -0.8374 -0.2548 -0.0708 0.0199 55 FE2 4f0 0.0003 -0.0019 -0.0004 0.0004 -0.0016 0.0018 -0.0002 0.0076 -0.0009 -0.0004 56 FE2 4f1+ -0.0005 -0.0005 -0.0019 -0.0027 -0.0010 0.0020 0.0009 -0.0006 -0.0020 -0.0023 57 FE2 4f2+ 0.0005 -0.0018 0.0010 -0.0030 -0.0001 -0.0013 -0.0029 -0.0003 -0.0004 -0.0015 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0001 -0.0012 0.0008 -0.0002 0.0043 0.0001 0.0003 59 H1 1s 0.0000 -0.1208 -0.0962 0.4787 -0.7718 0.0480 -0.2324 -0.2529 0.5699 -0.4565 60 H1 1s 0.0911 -0.0757 0.3304 -1.2140 1.4489 -0.2550 0.4800 0.5511 -1.2426 1.0594 61 H23 1s 0.1098 0.1023 0.0635 -0.2699 -1.1865 -0.7957 0.2893 0.2710 -0.5700 0.5169 62 H23 1s -0.1972 0.1906 -0.2860 0.8548 2.0990 1.7176 -0.5352 -0.7187 1.0753 -1.1201 63 O1 1s -0.0083 -0.0142 -0.0257 0.1440 -0.0060 0.0441 -0.0004 -0.0253 0.0092 -0.0037 64 O1 1s 0.0678 -0.1075 0.0001 0.0967 -0.2186 -0.0244 -0.0410 -0.0769 0.2378 -0.0802 65 O1 2px -0.0329 0.0153 -0.0526 -0.0205 0.2674 0.0320 0.0215 0.0740 -0.2799 0.1308 66 O1 2px -0.0498 -0.0126 -0.0630 0.4170 -0.2111 0.1161 0.0374 -0.0846 0.1275 -0.0159 67 O1 2px -0.0903 0.0755 -0.2239 1.0649 -0.8385 0.3344 -0.2145 -0.4717 0.8576 -0.6199 68 O1 2pz 0.0174 -0.0051 -0.0900 0.0676 0.0272 -0.0784 0.0430 0.1431 0.0176 0.0702 69 O1 2pz 0.1356 0.1157 0.0437 0.1304 0.1439 -0.2388 -0.0136 -0.1588 0.0208 -0.1164 70 O1 2pz -1.5010 -0.6988 0.4879 0.1131 0.1169 0.2104 -0.2183 -0.5284 -0.1032 0.6514 71 O1 3d0 -0.0023 -0.0195 0.0229 -0.0040 0.0434 -0.0076 0.0196 0.0096 -0.0638 0.0561 72 O1 3d1+ 0.0201 0.0142 -0.0117 0.0440 0.0389 -0.0839 0.0160 -0.0044 0.0208 -0.0006 73 O1 3d2+ 0.0043 -0.0152 -0.0251 0.0872 -0.1037 0.0126 -0.0427 -0.0336 0.0649 -0.0610 74 O23 1s -0.0156 0.0007 0.0262 -0.1403 -0.0061 -0.0687 0.0002 0.0213 0.0049 -0.0016 75 O23 1s 0.2218 0.1472 0.0022 -0.0251 -0.3555 -0.1995 0.0704 0.0219 -0.2688 0.0971 76 O23 2px 0.1135 -0.0697 0.1397 0.0776 -0.1768 -0.1906 -0.0311 0.0312 -0.0417 0.0118 77 O23 2px -0.0654 0.0266 -0.1863 0.0649 0.1342 0.2232 -0.0038 -0.0408 -0.0984 0.0739 78 O23 2px -0.3753 1.4659 -0.6226 0.3873 0.5110 0.6756 -0.3818 -0.4254 0.9123 -1.0873 79 O23 2py -0.1097 0.1137 -0.1429 0.0157 -0.3500 -0.2023 0.0469 0.0425 -0.2390 0.1440 80 O23 2py 0.1939 -0.0382 0.0298 0.3873 0.2639 0.3424 0.0700 -0.0762 0.0523 -0.0235 81 O23 2py 0.3079 -0.7936 0.1237 0.7429 1.0655 0.8610 -0.1183 -0.1841 0.5137 -0.1651 82 O23 2pz -0.0344 0.0051 0.0795 -0.0678 -0.0813 0.1335 -0.0624 0.1483 -0.1135 -0.0435 83 O23 2pz 0.3160 0.1621 0.0102 -0.1265 0.0150 0.1530 0.0159 -0.5188 0.2098 0.0835 84 O23 2pz -2.8974 -3.3083 -0.9930 -0.1834 0.4524 -0.2322 0.7725 -0.4525 -0.1778 -0.3885 85 O23 3d2- 0.0124 0.0410 -0.0161 -0.0526 -0.1389 -0.0999 0.0362 0.0424 -0.0682 0.0586 86 O23 3d1- -0.0348 0.0078 0.0288 0.0522 0.0136 -0.0429 0.0001 0.0778 -0.0021 0.0095 87 O23 3d0 -0.0511 0.0299 -0.0194 -0.0022 0.0523 0.0390 -0.0180 -0.0447 0.0591 -0.0548 88 O23 3d1+ 0.0055 -0.0300 -0.0831 0.0007 0.0055 -0.0241 0.0103 0.0491 0.0041 -0.0095 89 O23 3d2+ -0.0639 0.0570 -0.0688 0.0270 0.0837 0.0491 -0.0371 -0.0192 0.0164 -0.0376 90 N12 1s -0.0702 -0.0053 -0.0106 0.0006 -0.0021 0.0115 -0.0008 -0.0004 0.0034 -0.0088 91 N12 2px 0.2841 0.0748 0.1779 0.0489 0.0997 -0.2831 -0.2505 -0.0486 0.0325 -0.2118 92 N12 2px -0.3654 -0.1253 0.2180 0.0674 0.1000 0.1110 0.1374 -0.1031 -0.0737 0.3586 93 N12 2py 0.4552 0.0759 -0.0751 -0.1076 0.0306 -0.0830 0.2581 -0.1388 -0.0036 0.2297 94 N12 2py -0.8208 -0.2950 -0.4135 -0.0968 0.1811 0.0170 -0.0601 -0.1414 0.2180 -0.4548 95 N12 2pz 0.2636 0.0261 0.1134 0.0081 -0.0766 -0.0579 -0.1371 0.3133 0.0507 -0.0955 96 N12 2pz -0.4114 -0.0630 0.0305 0.0169 -0.0316 -0.1223 0.0286 -0.1631 0.0865 0.0644 97 N3 1s -0.0437 -0.0627 0.0027 -0.0040 0.0070 -0.0180 0.0041 0.0130 -0.0011 0.0063 98 N3 2px -0.1877 -0.2342 -0.0992 -0.0036 -0.0972 0.2303 0.0830 0.0550 -0.2114 0.2439 99 N3 2px 0.3777 0.3819 -0.1057 -0.0756 -0.0193 -0.2900 -0.0593 0.1330 0.3070 -0.3471 100 N3 2pz 0.2976 0.3785 -0.0649 0.0929 -0.1590 0.3963 0.0061 -0.1038 -0.1767 0.1193 101 N3 2pz -0.4729 -0.6785 -0.0928 -0.1537 0.1037 -0.4383 0.1104 0.2081 0.0896 -0.1180 102 N45 1s 0.0220 0.0498 -0.0062 0.0176 0.0053 -0.0015 0.0016 -0.0016 0.0185 0.0010 103 N45 2px -0.0257 -0.1821 -0.0154 -0.0659 0.0087 -0.0506 -0.7392 0.1314 -0.7097 -0.5760 104 N45 2px 0.3137 0.0092 -0.0688 -0.0637 -0.0102 0.1336 0.8010 0.0678 0.7403 0.4834 105 N45 2py -0.1603 -0.1395 0.1666 -0.2043 -0.0949 0.2935 0.5525 0.4044 0.3315 -0.1221 106 N45 2py 0.2008 0.9721 0.1550 0.1253 0.0417 -0.0351 -0.7024 -0.2031 -0.1681 0.0788 107 N45 2pz 0.0557 0.2532 0.0179 0.2162 0.0665 0.2331 0.2418 0.6845 0.0712 -0.4484 108 N45 2pz -0.1471 -0.0304 0.0616 -0.1039 0.0368 -0.2460 -0.2144 -0.6996 -0.3601 0.4863 109 N6 1s 0.0168 -0.0105 0.0107 -0.0170 -0.0008 0.0011 -0.0085 -0.0002 -0.0092 -0.0006 110 N6 2px 0.0839 -0.0242 0.1651 -0.2179 -0.0435 0.0143 0.2640 -0.1742 -0.2439 -0.3686 111 N6 2px -0.2879 0.0459 -0.0023 0.0820 -0.0391 0.0430 -0.2199 -0.0592 0.3731 0.3315 112 N6 2pz 0.0718 -0.0614 -0.0079 -0.2043 -0.0150 0.1104 -0.5294 0.2045 0.2972 0.4137 113 N6 2pz -0.0752 -0.0031 -0.0659 0.0878 0.0136 -0.0564 0.5514 -0.2691 -0.1378 -0.4900 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2794 1.2987 1.3237 1.3294 1.3848 1.4193 1.4445 1.4607 1.6371 2.1503 1 FE1 1s -0.0419 0.0077 0.0051 -0.0033 -0.0069 -0.0008 -0.0046 -0.0025 0.0228 0.0413 2 FE1 1s -0.1042 0.0158 -0.0048 0.0048 -0.0264 -0.0031 -0.0353 -0.0252 0.0150 0.1662 3 FE1 1s -0.1107 0.0362 0.0971 -0.0718 0.0243 0.0036 0.1163 0.0934 0.2862 -0.1526 4 FE1 1s 0.3446 -0.1564 -0.5531 0.3890 -0.0662 0.0290 -0.6204 -0.4964 -1.8249 0.4205 5 FE1 1s 2.7609 -0.5512 -0.1824 0.3089 0.7174 -0.0041 3.9171 2.9183 0.3663 3.0127 6 FE1 1s 0.2317 -0.0572 -0.2246 0.1563 0.0724 -0.0053 0.1594 0.1120 0.1057 0.3408 7 FE1 2px 0.0021 -0.0006 -0.0062 -0.0055 0.0069 0.0378 0.0011 -0.0065 0.0017 0.0017 8 FE1 2px 0.0161 -0.0045 -0.0475 -0.0425 0.0525 0.2905 0.0082 -0.0496 0.0133 0.0135 9 FE1 2px -0.0152 -0.0156 0.0596 0.0511 -0.0286 -0.2525 0.0207 0.0042 -0.0127 -0.0174 10 FE1 2px 0.0873 0.1148 -0.2880 -0.2038 -0.1046 0.6263 -0.6872 0.8742 0.0321 0.0691 11 FE1 2px -0.0694 0.3993 0.1502 0.1452 -0.2488 0.0990 0.1137 -0.1793 -0.0107 0.0116 12 FE1 2pz -0.0001 -0.0002 0.0026 -0.0019 -0.0038 0.0005 0.0134 0.0089 0.0174 0.0212 13 FE1 2pz -0.0011 -0.0010 0.0204 -0.0144 -0.0287 0.0042 0.1031 0.0685 0.1354 0.1679 14 FE1 2pz 0.0725 -0.0161 -0.0380 0.0275 0.0275 -0.0009 -0.0584 -0.0404 -0.2040 -0.1726 15 FE1 2pz -1.1407 0.2705 0.3634 -0.2846 -0.0080 0.0064 0.1780 0.1760 1.1824 -0.7132 16 FE1 2pz -0.5258 0.1688 0.5865 -0.4307 -0.2050 0.0025 -0.7696 -0.5561 -0.1830 -1.0031 17 FE1 3d0 -0.2854 0.0635 0.0868 -0.0625 -0.0392 -0.0108 -0.1839 -0.1266 0.0896 -0.0324 18 FE1 3d0 0.7185 -0.1620 -0.2112 0.1555 0.0929 0.0221 0.4774 0.3298 -0.1866 0.1687 19 FE1 3d0 -0.6275 0.1915 0.7185 -0.5275 -0.3221 0.0476 -0.7040 -0.5384 -1.0485 0.1074 20 FE1 3d1+ 0.0170 0.2107 -0.1335 -0.0944 0.2346 0.0575 -0.0107 -0.0320 0.0043 0.0025 21 FE1 3d1+ -0.0516 -0.5205 0.3809 0.3228 -0.4512 -0.4676 0.1013 0.0056 -0.0189 -0.0146 22 FE1 3d1+ 0.0801 0.6654 0.1791 -0.0398 0.3877 -0.0151 0.3396 -0.6136 -0.0116 -0.0381 23 FE1 3d2+ 0.0152 -0.0403 0.0336 -0.0531 -0.1440 -0.0236 0.0380 -0.0347 -0.0031 0.0001 24 FE1 3d2+ -0.0295 0.1337 -0.1022 0.0945 0.2878 0.2856 -0.1506 0.1433 0.0129 0.0043 25 FE1 3d2+ 0.1860 0.6573 0.3484 0.2720 -0.1312 -0.3178 -0.1944 0.2629 -0.0101 0.0063 26 FE1 4f0 0.0044 -0.0006 -0.0007 0.0002 0.0005 0.0007 0.0114 0.0079 0.0078 0.0089 27 FE1 4f1+ -0.0006 0.0005 0.0021 0.0045 -0.0026 -0.0125 -0.0012 0.0036 -0.0003 -0.0009 28 FE1 4f2+ 0.0001 -0.0004 0.0018 0.0035 0.0014 0.0127 -0.0056 0.0060 0.0007 0.0007 29 FE1 4f3+ -0.0048 0.0005 0.0003 -0.0007 0.0012 0.0006 0.0071 0.0054 0.0065 0.0054 30 FE2 1s 0.0367 -0.0094 -0.0166 0.0119 -0.0018 -0.0018 -0.0011 -0.0039 0.0324 0.1636 31 FE2 1s 0.0833 -0.0240 -0.0512 0.0360 -0.0008 -0.0018 0.0135 0.0012 0.0615 0.6374 32 FE2 1s 0.1506 -0.0256 -0.0042 0.0072 -0.0257 -0.0203 -0.0924 -0.0728 0.2163 -0.4794 33 FE2 1s -0.9080 0.1472 -0.2194 0.1340 0.2799 0.1057 0.4899 0.4269 -1.4469 -0.0774 34 FE2 1s -2.5562 0.5786 0.5744 -0.5779 -0.7899 -0.0130 -3.8726 -2.8936 -0.1817 -3.4837 35 FE2 1s -0.2845 0.0527 0.1335 -0.0956 -0.0485 0.0021 -0.1702 -0.1165 0.0552 -0.2310 36 FE2 2px -0.0009 -0.0048 -0.0051 -0.0073 0.0037 0.0434 0.0023 -0.0090 0.0022 -0.0099 37 FE2 2px -0.0069 -0.0377 -0.0395 -0.0565 0.0290 0.3381 0.0181 -0.0707 0.0176 -0.0793 38 FE2 2px 0.0104 0.0463 0.0457 0.0706 -0.0299 -0.3183 -0.0516 0.1151 -0.0176 0.0999 39 FE2 2px 0.0281 -0.1628 -0.0877 -0.1895 0.1129 0.3021 0.7304 -1.0444 0.0056 -0.0986 40 FE2 2px -0.1420 -0.0927 0.0353 0.1137 0.1250 0.1821 -0.0903 0.0705 0.0112 -0.0336 41 FE2 2pz -0.0009 0.0001 0.0004 -0.0006 0.0018 0.0020 0.0154 0.0117 -0.0237 -0.1155 42 FE2 2pz -0.0072 0.0005 0.0035 -0.0049 0.0143 0.0156 0.1205 0.0918 -0.1865 -0.9268 43 FE2 2pz 0.0916 -0.0179 -0.0218 0.0196 -0.0120 -0.0190 -0.0884 -0.0722 0.2694 1.1663 44 FE2 2pz -1.3745 0.2941 0.1884 -0.1854 0.1164 0.0909 0.0897 0.1336 -1.0163 -1.4855 45 FE2 2pz -1.0812 0.1800 0.0135 -0.0489 -0.1183 0.0113 -0.8152 -0.5849 0.0417 -0.8696 46 FE2 3d0 0.2160 -0.0428 -0.0322 0.0239 0.0148 0.0022 0.1507 0.1019 0.0582 0.0107 47 FE2 3d0 -0.6674 0.1365 0.1057 -0.0797 -0.0433 -0.0054 -0.4439 -0.2999 -0.1230 -0.0647 48 FE2 3d0 1.1317 -0.1850 0.0326 0.0201 0.1545 -0.0192 0.7111 0.5228 -0.8617 -0.0994 49 FE2 3d1+ 0.0201 0.0312 0.0356 0.0618 0.0146 -0.0457 -0.0084 0.0106 -0.0018 0.0024 50 FE2 3d1+ -0.0618 -0.1477 -0.1471 -0.2485 -0.0152 0.3663 0.1373 -0.2176 0.0138 -0.0071 51 FE2 3d1+ 0.0278 0.3596 0.0510 -0.1840 0.2158 -0.0959 0.3384 -0.6153 -0.0155 -0.0386 52 FE2 3d2+ 0.0244 -0.0377 -0.0332 -0.0183 -0.0630 -0.0166 -0.0126 0.0420 -0.0005 0.0072 53 FE2 3d2+ -0.0803 0.0702 0.0754 0.0098 0.2079 0.2100 0.1025 -0.2443 0.0056 -0.0198 54 FE2 3d2+ 0.0104 -0.5875 0.1129 0.4856 -0.3243 -0.4539 0.2324 -0.0203 0.0037 -0.0160 55 FE2 4f0 0.0063 -0.0011 -0.0008 0.0005 0.0018 0.0012 0.0134 0.0096 -0.0100 -0.0034 56 FE2 4f1+ -0.0006 0.0025 0.0023 0.0039 0.0022 -0.0141 -0.0015 0.0034 -0.0007 -0.0004 57 FE2 4f2+ 0.0007 0.0015 -0.0030 -0.0040 -0.0035 -0.0108 -0.0076 0.0123 -0.0004 0.0017 58 FE2 4f3+ 0.0036 -0.0007 -0.0022 0.0017 -0.0010 -0.0010 -0.0082 -0.0063 0.0078 0.0115 59 H1 1s 0.0294 -0.1727 0.0291 0.1273 -0.1545 -0.2783 -0.0116 0.0718 0.2915 -0.0457 60 H1 1s -0.0628 0.4200 0.3877 -0.0436 0.3293 -0.6843 -0.0076 0.0881 1.0253 -0.1186 61 H23 1s -0.3116 0.2380 -0.1071 -0.0814 0.1936 0.2548 -0.0209 -0.0917 0.5977 -0.0712 62 H23 1s 0.8270 -0.5145 0.1798 -0.3167 -0.6146 0.5567 0.1939 0.0088 2.1117 -0.1760 63 O1 1s -0.0040 0.0080 -0.0992 -0.0893 0.0440 0.0777 -0.0369 -0.0220 -0.2946 0.2727 64 O1 1s 0.0405 -0.1201 0.0172 -0.0670 -0.0394 0.1990 -0.0309 -0.0526 -0.2097 0.5079 65 O1 2px 0.0032 0.1706 0.0994 0.0695 0.1142 -0.7179 -0.0244 0.1395 0.5054 -0.0699 66 O1 2px -0.0338 -0.1089 -0.4316 -0.3182 0.0336 1.6097 0.0300 -0.3280 -1.5794 0.1045 67 O1 2px 0.1874 -0.3200 -0.2260 -0.1656 -0.0942 0.1322 -0.0150 0.0111 -0.7866 0.0350 68 O1 2pz 0.2598 0.0624 -0.1187 0.0793 -0.2447 0.0971 -0.8615 0.3228 0.0131 -0.0339 69 O1 2pz -0.5989 -0.2540 0.3452 -0.1778 0.2955 -0.2021 1.5948 -0.7150 -0.0236 -0.0064 70 O1 2pz -0.3669 -0.0733 -0.2461 0.1409 -0.5312 0.0773 -1.4475 -0.4936 -0.0547 -0.4183 71 O1 3d0 -0.0116 0.0255 0.0127 -0.0023 0.0316 0.0602 -0.0086 -0.0207 -0.0062 0.3117 72 O1 3d1+ -0.0428 -0.0279 0.0328 -0.0067 -0.0236 -0.0206 0.1094 -0.0730 0.0016 0.1419 73 O1 3d2+ 0.0075 -0.0079 0.0098 0.0305 -0.0022 -0.0769 -0.0025 0.0174 0.0545 0.1514 74 O23 1s -0.0352 -0.0036 0.0603 0.1152 -0.0117 -0.0504 -0.0440 -0.0325 -0.5755 0.5448 75 O23 1s -0.0767 0.1488 0.0374 0.0285 0.0664 -0.1816 -0.0806 -0.0259 -0.3917 0.9658 76 O23 2px -0.0680 0.0865 -0.6682 -0.8485 -0.0529 -0.6332 -0.0315 0.0521 -0.5454 0.0529 77 O23 2px 0.0938 -0.0057 0.9955 1.1989 0.1622 1.0544 0.0539 -0.0951 1.6594 -0.0688 78 O23 2px 0.3744 -0.3268 -0.3497 -0.2014 -0.4735 -0.8758 0.0744 0.2572 0.7752 0.0235 79 O23 2py -0.1637 0.1704 0.3474 0.6681 0.2673 -0.4100 -0.0992 0.0871 -0.9219 0.0867 80 O23 2py 0.2175 -0.1216 -0.7044 -1.2960 -0.2850 1.0659 0.1884 -0.2318 2.8453 -0.1063 81 O23 2py 0.1930 -0.2352 -0.0501 -0.0669 0.0684 0.5603 0.0406 -0.0725 1.3853 -0.0104 82 O23 2pz 0.3871 -0.2213 -0.1499 0.1587 0.0826 -0.2342 -0.3677 -1.2509 0.0159 -0.0780 83 O23 2pz -0.8544 0.6009 0.2684 -0.3315 -0.0282 0.4385 0.4773 2.3005 -0.0186 0.0683 84 O23 2pz -0.9458 0.3359 0.1342 -0.1972 -0.2347 -0.1315 -2.2855 -2.3632 -0.1369 -0.7454 85 O23 3d2- -0.0312 0.0266 -0.0566 -0.0745 0.0060 0.0644 0.0055 -0.0232 0.0972 0.2156 86 O23 3d1- 0.0563 -0.0558 0.0067 0.0214 -0.0346 -0.0297 0.0204 -0.1425 -0.0112 -0.2181 87 O23 3d0 0.0157 -0.0226 0.0129 -0.0157 -0.0378 -0.0595 -0.0151 0.0024 -0.0208 0.5271 88 O23 3d1+ 0.0351 -0.0097 0.0021 -0.0016 -0.0348 -0.0159 -0.0105 -0.0471 -0.0071 -0.0842 89 O23 3d2+ 0.0211 0.0149 -0.0561 -0.0817 -0.0037 -0.0346 0.0043 -0.0042 -0.0536 -0.1331 90 N12 1s 0.0036 -0.0110 -0.0083 0.0177 0.0126 -0.0095 -0.0033 0.0080 -0.0117 0.0002 91 N12 2px 0.1421 0.9707 -0.2912 0.3291 -0.4629 0.0848 0.2109 -0.1877 0.0627 -0.0050 92 N12 2px -0.3476 -1.1333 0.2110 -0.4140 0.4464 -0.1628 -0.1658 -0.0227 -0.1844 -0.0241 93 N12 2py -0.1628 -0.6415 -0.4271 0.2140 -0.0828 -0.0666 0.0058 0.0798 0.1176 -0.0002 94 N12 2py -0.0929 0.6551 0.5796 -0.0852 -0.0319 0.0040 -0.2861 -0.0007 -0.3326 -0.0613 95 N12 2pz 0.0962 0.1119 0.8940 -0.6643 0.0729 0.0239 -0.1921 -0.0801 -0.0340 -0.0040 96 N12 2pz 0.1077 -0.3777 -1.2308 0.7919 -0.1177 -0.0746 -0.0523 0.1517 0.2955 -0.0719 97 N3 1s 0.0013 0.0078 -0.0126 -0.0051 -0.0027 0.0118 0.0046 -0.0063 -0.0045 0.0000 98 N3 2px -0.0797 -0.0379 0.1232 -0.0616 -0.7246 -0.0267 0.1328 -0.0622 -0.0958 0.0020 99 N3 2px 0.2303 -0.1384 -0.0148 0.1612 0.5402 -0.1119 -0.0730 0.2097 0.2067 0.0321 100 N3 2pz -0.0340 -0.0101 0.1184 -0.0136 -0.2360 -0.0428 0.0063 -0.0299 -0.0105 0.0019 101 N3 2pz 0.1011 0.1718 -0.2631 0.2196 0.3480 0.0509 0.0334 -0.1968 0.1413 -0.0543 102 N45 1s -0.0104 0.0028 0.0059 0.0113 -0.0002 -0.0122 0.0036 -0.0001 -0.0113 0.0037 103 N45 2px -0.3512 -0.3052 -0.0792 0.0535 -0.0683 0.1207 -0.0955 0.0919 0.0659 0.0570 104 N45 2px 0.5476 0.5100 -0.0125 -0.1713 0.1414 -0.1294 0.0475 0.1051 -0.1746 0.1060 105 N45 2py -0.2663 0.1999 -0.0954 -0.0216 0.0117 -0.0251 -0.0113 -0.0484 0.1010 0.0983 106 N45 2py 0.5890 -0.4539 0.1340 0.2945 -0.0573 -0.1505 0.3071 0.0859 -0.2703 0.1501 107 N45 2pz -0.7263 0.0731 -0.1245 0.1280 -0.0239 -0.0099 -0.1308 -0.0596 0.0138 -0.0736 108 N45 2pz 1.1066 -0.2101 0.1502 -0.0250 -0.0242 0.0419 -0.0894 0.1186 -0.2349 0.0578 109 N6 1s -0.0108 -0.0009 -0.0070 -0.0086 0.0027 0.0121 -0.0031 0.0018 -0.0043 0.0015 110 N6 2px 0.1002 -0.0219 -0.0030 -0.0681 -0.0286 0.0330 -0.0207 0.0265 -0.0594 -0.0633 111 N6 2px -0.2228 0.0278 0.0787 0.1436 -0.0380 -0.1653 -0.0280 -0.0986 0.1521 -0.0800 112 N6 2pz -0.2482 0.0178 -0.0854 0.0164 0.0483 0.0167 -0.0406 -0.0375 0.0098 -0.0404 113 N6 2pz 0.5234 0.0076 0.0642 -0.1093 -0.0503 -0.0979 0.0876 -0.1769 -0.1311 0.0237 Orbital 81 82 83 Energy 2.2269 2.2431 2.2554 1 FE1 1s 0.0112 -0.0185 -0.1176 2 FE1 1s 0.0411 -0.0640 -0.4188 3 FE1 1s -0.0232 0.0214 0.1829 4 FE1 1s -0.0558 0.2359 1.0161 5 FE1 1s 0.0231 0.8776 4.0354 6 FE1 1s 0.0004 0.0881 0.3874 7 FE1 2px -0.0453 0.0118 -0.0025 8 FE1 2px -0.3595 0.0928 -0.0201 9 FE1 2px 0.4464 -0.1061 0.0226 10 FE1 2px -0.9984 -0.1102 -0.0082 11 FE1 2px -0.2910 -0.0277 -0.0055 12 FE1 2pz 0.0087 -0.0187 -0.0996 13 FE1 2pz 0.0692 -0.1482 -0.7910 14 FE1 2pz -0.0836 0.1864 0.9954 15 FE1 2pz 0.0968 -0.4155 -2.0287 16 FE1 2pz -0.0024 -0.2678 -1.2038 17 FE1 3d0 -0.0028 -0.0003 -0.0033 18 FE1 3d0 0.0080 0.0213 0.0940 19 FE1 3d0 -0.0423 0.0892 0.4390 20 FE1 3d1+ -0.0537 0.0390 -0.0104 21 FE1 3d1+ 0.2429 -0.0512 0.0212 22 FE1 3d1+ 0.2810 0.2231 -0.0386 23 FE1 3d2+ 0.0270 0.0048 -0.0052 24 FE1 3d2+ -0.1191 -0.0477 0.0200 25 FE1 3d2+ -0.1912 -0.1134 0.0216 26 FE1 4f0 0.0010 -0.0003 -0.0044 27 FE1 4f1+ 0.0105 0.0049 -0.0008 28 FE1 4f2+ -0.0111 -0.0092 0.0020 29 FE1 4f3+ 0.0014 -0.0026 -0.0149 30 FE2 1s 0.0071 0.0264 0.0829 31 FE2 1s 0.0293 0.1022 0.3183 32 FE2 1s -0.0280 -0.0720 -0.2122 33 FE2 1s 0.0482 -0.0728 -0.4434 34 FE2 1s -0.0500 -0.9304 -4.0836 35 FE2 1s 0.0089 -0.0924 -0.4332 36 FE2 2px 0.1178 0.0129 0.0064 37 FE2 2px 0.9482 0.1035 0.0517 38 FE2 2px -1.1939 -0.1210 -0.0658 39 FE2 2px 1.2790 -0.0523 0.0857 40 FE2 2px 0.3865 -0.0277 0.0282 41 FE2 2pz -0.0050 -0.0144 -0.0493 42 FE2 2pz -0.0401 -0.1163 -0.3975 43 FE2 2pz 0.0472 0.1548 0.5364 44 FE2 2pz 0.0226 -0.3995 -1.6717 45 FE2 2pz 0.0100 -0.2924 -1.3251 46 FE2 3d0 -0.0008 0.0072 0.0313 47 FE2 3d0 0.0052 -0.0389 -0.1800 48 FE2 3d0 0.0662 -0.0973 -0.3779 49 FE2 3d1+ -0.0181 -0.0282 0.0072 50 FE2 3d1+ 0.0660 0.0298 -0.0099 51 FE2 3d1+ 0.3488 -0.1550 0.0378 52 FE2 3d2+ -0.0574 0.0078 -0.0063 53 FE2 3d2+ 0.1481 -0.0514 0.0207 54 FE2 3d2+ 0.5085 -0.1204 0.0756 55 FE2 4f0 -0.0001 0.0010 0.0068 56 FE2 4f1+ -0.0044 0.0060 -0.0015 57 FE2 4f2+ -0.0140 0.0106 -0.0029 58 FE2 4f3+ 0.0006 0.0012 0.0033 59 H1 1s 0.0816 0.0190 0.0275 60 H1 1s 0.2038 -0.2418 0.0338 61 H23 1s -0.1009 0.0081 0.0330 62 H23 1s -0.2269 0.1928 -0.1550 63 O1 1s -0.1371 0.7303 -0.2945 64 O1 1s -0.3307 1.0889 -0.4931 65 O1 2px 0.1187 0.0628 0.0044 66 O1 2px -0.3152 -0.0725 0.0199 67 O1 2px -0.2103 0.2240 0.0376 68 O1 2pz -0.0221 -0.0095 -0.0100 69 O1 2pz 0.3176 -0.0032 -0.0729 70 O1 2pz 0.6484 -0.0841 -0.2494 71 O1 3d0 -0.1136 -0.4664 -0.1633 72 O1 3d1+ -0.2729 0.0830 0.2894 73 O1 3d2+ -0.0234 -0.3301 -0.0762 74 O23 1s 0.2249 -0.7344 -0.0396 75 O23 1s 0.4854 -1.0906 -0.1140 76 O23 2px 0.0624 0.0062 -0.0028 77 O23 2px -0.1546 0.0654 -0.0570 78 O23 2px -0.0874 -0.0694 -0.1068 79 O23 2py 0.1236 0.0619 -0.0058 80 O23 2py -0.3110 -0.1071 -0.0765 81 O23 2py -0.1873 0.1959 -0.2624 82 O23 2pz 0.0163 -0.0029 -0.0302 83 O23 2pz -0.2938 -0.0384 -0.1543 84 O23 2pz -0.7595 -0.1165 -0.6489 85 O23 3d2- 0.1850 -0.1927 -0.1532 86 O23 3d1- 0.1174 -0.1046 -0.5031 87 O23 3d0 0.2263 0.3360 -0.4940 88 O23 3d1+ -0.6731 -0.0368 -0.3378 89 O23 3d2+ 0.1566 -0.8175 0.3425 90 N12 1s 0.0014 0.0004 -0.0020 91 N12 2px 0.0357 0.0096 -0.0584 92 N12 2px 0.0026 -0.0294 -0.0506 93 N12 2py -0.0115 -0.0175 -0.0997 94 N12 2py -0.0073 -0.0304 -0.0656 95 N12 2pz 0.0034 0.0097 -0.0582 96 N12 2pz -0.0462 -0.0836 0.0119 97 N3 1s -0.0010 -0.0005 -0.0012 98 N3 2px -0.0049 0.0230 0.0617 99 N3 2px 0.0022 -0.0176 0.0429 100 N3 2pz 0.0033 -0.0251 -0.0239 101 N3 2pz 0.0344 0.0777 -0.0165 102 N45 1s 0.0000 0.0023 0.0033 103 N45 2px 0.0087 0.0280 0.0375 104 N45 2px -0.2320 0.0063 0.0369 105 N45 2py 0.0393 0.0246 0.0685 106 N45 2py 0.1640 0.0041 0.1311 107 N45 2pz -0.0372 -0.0332 -0.0468 108 N45 2pz -0.0016 0.0494 -0.0560 109 N6 1s 0.0010 -0.0010 0.0020 110 N6 2px 0.0365 0.0031 -0.0394 111 N6 2px -0.0037 -0.0363 -0.0526 112 N6 2pz 0.0304 0.0149 -0.0241 113 N6 2pz 0.0354 -0.0695 -0.0153 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2126 -2.9654 -1.5283 -0.9032 -0.8303 -0.7788 -0.7727 -0.7342 -0.7139 -0.8844 1 FE1 2py -0.0001 0.1108 -0.0047 0.0062 -0.0016 -0.0091 0.0030 0.0055 -0.0006 0.0002 2 FE1 2py -0.0007 0.7329 -0.0323 0.0436 -0.0114 -0.0649 0.0214 0.0392 -0.0044 0.0012 3 FE1 2py -0.0001 0.3970 -0.0114 0.0190 -0.0107 -0.0335 0.0055 0.0481 -0.0066 -0.0011 4 FE1 2py -0.0040 0.0063 0.0165 -0.0101 0.0454 0.0594 -0.0705 -0.0008 0.0044 -0.0102 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0111 -0.0319 0.0990 0.0644 -0.2412 0.0307 0.0138 6 FE1 3d2- -0.0002 0.0005 -0.0089 0.0154 0.0079 -0.0015 0.0567 -0.0235 -0.0034 -0.8167 7 FE1 3d2- -0.0001 0.0007 -0.0064 0.0035 0.0057 0.0108 0.0447 -0.0342 -0.0007 -0.2506 8 FE1 3d2- 0.0036 -0.0006 -0.0055 0.0304 0.0700 -0.0176 -0.0242 -0.0804 0.0178 0.0012 9 FE1 3d1- 0.0000 0.0002 -0.0131 0.0427 -0.0041 -0.0166 0.0294 -0.0497 0.0073 0.3057 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0198 -0.0044 -0.0017 0.0239 -0.0670 0.0098 0.1050 11 FE1 3d1- -0.0008 0.0001 0.0040 -0.0081 -0.0461 0.0612 0.1082 -0.2139 0.0218 0.0303 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0002 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0004 0.0002 -0.0019 -0.0010 0.0005 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0002 -0.0001 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0046 0.0066 -0.0093 0.0072 -0.0046 0.0009 0.0003 -0.0009 16 FE2 2py -0.7495 -0.0011 -0.0323 0.0471 -0.0670 0.0517 -0.0336 0.0068 0.0019 -0.0062 17 FE2 2py -0.3818 -0.0006 -0.0080 0.0114 -0.0465 0.0203 -0.0018 0.0097 -0.0008 -0.0012 18 FE2 2py 0.0035 0.0001 0.0312 -0.0637 0.0537 -0.0771 0.1067 -0.0668 -0.0087 0.0269 19 FE2 2py 0.0003 0.0000 -0.0012 0.0091 0.2537 -0.0951 -0.0901 0.0116 0.0080 -0.0104 20 FE2 3d2- -0.0011 0.0002 -0.0132 0.0362 0.0679 0.0757 -0.0270 0.0323 -0.0114 0.0345 21 FE2 3d2- 0.0001 -0.0001 -0.0103 0.0201 0.0630 0.0401 -0.0205 0.0241 -0.0068 0.0054 22 FE2 3d2- -0.0045 -0.0008 -0.0014 0.0176 0.0764 0.0461 0.0096 -0.0906 0.0049 0.0045 23 FE2 3d1- 0.0027 0.0001 0.0207 -0.0900 -0.0707 -0.0206 0.0795 0.0036 -0.0095 -0.0694 24 FE2 3d1- 0.0017 0.0005 0.0161 -0.0511 -0.0795 0.0022 0.0576 0.0031 -0.0068 -0.0102 25 FE2 3d1- 0.0003 -0.0004 0.0064 -0.0434 -0.1772 0.0595 0.1349 -0.0685 -0.0155 0.0297 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0003 0.0003 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0008 0.0025 0.0007 0.0010 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0003 -0.0005 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1631 -0.3177 0.0170 -0.0297 -0.0648 -0.0357 0.0139 0.0056 30 H23 1s -0.0033 0.0008 -0.0179 -0.1337 -0.1351 -0.0290 -0.0249 0.1196 -0.0191 -0.0013 31 O1 2py -0.0006 0.0006 0.0039 -0.0780 0.1574 0.2862 0.3483 0.2317 0.2543 0.0484 32 O1 2py -0.0010 0.0012 0.0010 -0.0594 0.1189 0.2361 0.2862 0.2069 0.2145 0.0489 33 O1 2py -0.0005 -0.0003 0.0007 -0.0156 -0.1064 0.0375 0.0696 0.1802 0.0448 0.0060 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0013 0.0019 0.0018 0.0033 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0010 -0.0014 -0.0018 -0.0013 -0.0014 36 O23 1s -0.0040 0.0059 0.6236 -0.0963 -0.0272 -0.0105 -0.0520 0.0106 0.0082 -0.0094 37 O23 1s 0.0092 -0.0071 -0.7397 0.1524 -0.0538 0.0281 0.1350 0.1156 -0.0464 0.0270 38 O23 2px 0.0030 -0.0031 0.0226 0.4021 -0.1213 -0.1484 -0.1117 -0.0041 0.6696 -0.0434 39 O23 2px 0.0010 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0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0045 0.0005 -0.0053 -0.0061 -0.0041 0.0167 -0.0060 0.0012 0.0009 -0.0063 16 FE2 2py 0.0333 0.0035 -0.0391 -0.0450 -0.0305 0.1234 -0.0446 0.0085 0.0068 -0.0466 17 FE2 2py 0.0281 -0.0008 -0.0112 -0.0292 -0.0272 0.0771 -0.0354 0.0168 0.0242 -0.0284 18 FE2 2py -0.6984 -0.0272 0.1108 0.8520 0.2479 -1.5658 0.5524 -0.3957 -0.5323 0.4969 19 FE2 2py -0.1498 0.0182 -1.4409 0.1410 -0.3785 0.4330 0.4027 0.6182 -0.0329 0.1676 20 FE2 3d2- -0.0162 -0.0049 -0.0197 0.0046 -0.0336 0.0380 0.0319 -0.0733 0.0365 0.0027 21 FE2 3d2- -0.0324 -0.0090 -0.0217 0.0261 -0.0415 0.0083 0.0590 -0.0454 0.0507 0.0372 22 FE2 3d2- 0.6939 0.1692 0.6600 -0.4685 1.0464 -0.7754 -1.2250 1.8670 -0.7740 -0.8944 23 FE2 3d1- -0.0147 -0.0012 0.0127 0.0118 0.0053 -0.0284 0.0270 -0.0747 -0.0055 0.0147 24 FE2 3d1- -0.0070 -0.0054 -0.0282 0.0003 -0.0447 0.0628 -0.0007 -0.0655 0.0248 -0.0116 25 FE2 3d1- 0.3023 0.1085 0.2434 -0.3808 0.7884 -0.3889 -0.5581 1.3914 -0.8440 -0.7563 26 FE2 4f3- 0.0004 0.0007 0.0011 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0001 -0.0003 0.0010 -0.0015 0.0009 -0.0006 -0.0019 0.0014 28 FE2 4f1- -0.0001 -0.0001 -0.0007 0.0006 -0.0015 0.0011 -0.0007 0.0017 0.0022 0.0012 29 H23 1s 0.0081 0.0082 -0.0436 -0.0332 0.0336 0.0140 -0.0016 -0.1562 -0.2291 -0.0983 30 H23 1s -0.2053 0.0113 0.0654 -0.0928 0.1381 0.2325 -0.0780 -2.0831 -3.3985 -1.0068 31 O1 2py 0.0636 0.0632 -0.0702 0.0207 0.0424 0.0290 0.0036 -0.0966 0.1008 -0.0928 32 O1 2py 0.0960 0.1360 -0.1738 0.0870 0.1066 0.0666 0.0594 -0.2208 0.2760 -0.2321 33 O1 2py -1.1034 -1.0076 1.0574 -0.3972 -1.6789 0.3230 -0.1244 -0.8167 0.2163 -0.7544 34 O1 3d2- 0.0000 -0.0036 0.0010 -0.0026 -0.0093 0.0055 -0.0077 -0.0108 0.0057 -0.0085 35 O1 3d1- -0.0021 -0.0033 -0.0038 -0.0012 -0.0008 0.0064 0.0065 -0.0013 -0.0002 0.0073 36 O23 1s 0.0641 0.0180 -0.0471 -0.0142 -0.0014 0.0371 -0.0644 -0.0782 -0.0298 -0.0425 37 O23 1s -0.1463 -0.0424 0.2509 0.0705 0.1579 -0.4528 0.7195 0.6640 0.4008 0.2839 38 O23 2px -0.0792 0.0955 0.0419 0.0655 0.1128 0.0317 0.0258 -0.0021 -0.2565 0.0505 39 O23 2px -0.1426 0.2363 0.1451 0.1764 0.3749 0.0985 0.0449 -0.0480 -0.8040 0.1342 40 O23 2px 0.6993 -0.9552 -0.4421 -1.5134 -0.8873 -1.4386 -0.1934 0.1357 -2.0852 0.3634 41 O23 2py 0.0512 -0.0320 -0.1001 -0.0763 0.0281 -0.0662 0.0387 -0.1761 -0.2803 -0.0847 42 O23 2py 0.0898 -0.0778 -0.1749 -0.2265 0.0920 -0.1928 0.1727 -0.4818 -0.9121 -0.2275 43 O23 2py -1.6760 0.2158 1.7105 1.1386 0.1625 1.3926 -0.4192 -1.7354 -2.6129 -0.9750 44 O23 2pz -0.1112 -0.0142 -0.1319 0.0423 -0.0792 0.0820 0.0100 0.1552 -0.0603 -0.1359 45 O23 2pz -0.1537 -0.0175 -0.3142 0.1523 -0.2454 0.1684 0.0340 0.3572 -0.1512 -0.3228 46 O23 2pz 2.0810 0.0892 3.2571 -3.1895 2.7228 0.1534 -0.7527 0.6057 0.5105 -2.1661 47 O23 3d2- -0.0045 0.0023 0.0023 0.0021 0.0034 0.0073 -0.0025 -0.0116 -0.0188 -0.0061 48 O23 3d1- -0.0054 0.0033 -0.0049 0.0095 -0.0062 -0.0077 -0.0041 0.0030 -0.0016 0.0001 49 O23 3d0 0.0067 0.0020 0.0001 0.0002 -0.0006 0.0032 -0.0133 0.0144 -0.0004 0.0170 50 O23 3d1+ 0.0005 -0.0062 -0.0006 0.0093 -0.0003 -0.0107 -0.0098 0.0032 -0.0010 -0.0075 51 O23 3d2+ 0.0009 0.0055 0.0007 0.0078 0.0014 0.0116 -0.0064 -0.0068 0.0192 -0.0064 52 N12 1s 0.0211 0.0075 -0.0031 0.0019 0.0085 -0.0280 -0.0842 -0.0412 0.0095 0.0138 53 N12 2px 0.0202 -0.2121 -0.0903 0.1507 0.1547 0.0025 0.0240 0.0032 -0.0084 -0.0948 54 N12 2px 0.0205 -0.6869 -0.0301 0.5363 0.7021 -0.0168 0.4570 0.3311 0.1061 -1.4239 55 N12 2py -0.2540 0.1125 -0.0694 -0.2250 0.0399 -0.0255 -0.0386 0.0172 0.0028 0.0036 56 N12 2py -0.7783 0.3378 -0.0978 -0.9722 0.1851 -0.0119 0.4615 0.4256 -0.0303 -0.1230 57 N12 2pz 0.0979 -0.0375 0.1504 0.1258 -0.1534 0.0905 0.0172 -0.0134 -0.1057 0.0555 58 N12 2pz 0.2618 -0.1159 0.2681 0.5777 -0.7890 0.5715 0.8545 0.1558 -0.6756 0.8333 59 N3 2py -0.0766 -0.1755 -0.0135 -0.0284 0.1397 0.0936 -0.0424 -0.0039 0.0209 0.0835 60 N3 2py -0.2028 -0.5218 -0.2020 -0.0864 0.5017 0.4716 -0.1687 -0.1122 -0.0540 1.1763 61 N45 1s 0.0155 0.0040 -0.0485 -0.0253 -0.0172 0.0758 -0.0036 0.0244 -0.0148 -0.0139 62 N45 2px 0.0125 0.0768 0.0244 0.0343 0.1047 0.0318 0.0805 -0.0935 0.0230 0.0232 63 N45 2px -0.2102 0.2637 -0.0003 0.4153 0.2040 -0.0171 0.7971 -1.1040 0.4149 0.5276 64 N45 2py 0.0419 -0.0251 -0.0733 -0.0009 -0.0431 -0.0666 -0.0168 0.0134 -0.0048 0.0169 65 N45 2py -0.0146 -0.1231 -0.1922 0.2339 -0.1303 -0.7638 0.0549 -0.0156 0.0371 0.2586 66 N45 2pz 0.0921 0.0302 -0.1944 0.0065 -0.0087 -0.0035 0.0386 0.0186 0.0797 0.0245 67 N45 2pz 0.3222 0.0891 -1.2435 0.0278 -0.5453 0.7392 0.3187 -0.3414 0.4512 0.2753 68 N6 2py 0.0136 0.0570 -0.0314 0.0722 0.0289 0.0154 -0.0688 0.0774 -0.0014 -0.0155 69 N6 2py 0.1571 0.2662 -0.0004 0.2100 0.3357 -0.0490 -0.6282 0.9067 -0.2778 -0.3372 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2753 0.3565 0.7202 0.7908 0.8693 1.0012 1.1180 1.2015 1.2129 1.2289 1 FE1 2py -0.0015 -0.0183 0.0050 0.0170 0.0092 -0.0016 0.0021 0.0061 0.0023 -0.0019 2 FE1 2py -0.0111 -0.1338 0.0372 0.1272 0.0689 -0.0118 0.0156 0.0466 0.0180 -0.0145 3 FE1 2py 0.0038 -0.1414 -0.0169 -0.0727 -0.0227 0.0088 -0.0071 -0.0262 -0.0198 0.0128 4 FE1 2py -0.9108 2.3126 0.3362 0.2503 -0.1581 -0.1748 0.1910 -0.3017 0.2842 -0.0715 5 FE1 2py 0.3100 1.1903 -0.3780 -0.5463 -0.2953 0.2216 -0.0664 0.2823 -0.3271 0.0977 6 FE1 3d2- 0.0403 0.0120 -0.0504 -0.0099 -0.0836 0.4586 0.2033 -0.0748 0.1044 -0.0367 7 FE1 3d2- 0.0362 0.0198 0.1161 0.1754 0.2378 -0.9773 -0.4591 0.1371 -0.2064 0.0728 8 FE1 3d2- -0.9582 -0.8431 0.2263 -0.2063 -0.4233 1.2328 0.5159 0.0389 -0.2438 0.1289 9 FE1 3d1- 0.0344 0.0075 -0.0349 -0.1928 0.0578 -0.2807 -0.0327 -0.1509 0.1987 -0.0773 10 FE1 3d1- 0.0205 0.0490 0.1186 0.5804 -0.0177 0.5513 0.0421 0.2967 -0.4408 0.1740 11 FE1 3d1- 0.1450 -2.2390 -0.4387 -0.7817 -0.1595 -0.7212 -0.2026 0.0937 0.2117 -0.1430 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0004 13 FE1 4f2- -0.0018 -0.0039 -0.0008 -0.0008 -0.0015 0.0015 -0.0010 -0.0005 -0.0019 0.0010 14 FE1 4f1- 0.0000 -0.0029 0.0006 -0.0025 0.0014 -0.0003 0.0015 0.0012 -0.0017 0.0005 15 FE2 2py -0.0139 0.0131 -0.0188 0.0048 0.0061 -0.0057 0.0026 0.0065 0.0009 -0.0012 16 FE2 2py -0.1035 0.0977 -0.1422 0.0367 0.0464 -0.0438 0.0198 0.0498 0.0073 -0.0093 17 FE2 2py -0.0661 0.0724 0.0921 -0.0250 -0.0325 0.0210 -0.0362 -0.0481 0.0068 0.0052 18 FE2 2py 0.7119 -2.1032 -0.4024 -0.1812 0.0776 0.1487 0.4768 -0.0339 0.1029 -0.0411 19 FE2 2py 1.0378 -0.7834 0.6645 0.0954 -0.3427 0.1276 -0.2733 -0.1092 -0.3226 0.0994 20 FE2 3d2- 0.0409 0.0188 0.0278 0.1243 -0.4188 -0.2009 0.2498 0.1113 -0.0119 -0.0163 21 FE2 3d2- 0.0164 -0.0157 -0.2078 -0.2266 1.0227 0.4538 -0.5970 -0.2761 0.0518 0.0361 22 FE2 3d2- -1.1798 0.0110 0.1343 0.0179 -1.4829 -0.3551 0.1971 0.6482 0.3453 -0.2560 23 FE2 3d1- -0.0310 -0.0193 -0.1876 0.1230 -0.2591 0.0458 -0.3831 -0.1086 0.1688 -0.0518 24 FE2 3d1- -0.0399 0.0566 0.6192 -0.3327 0.5253 -0.0733 0.9232 0.2561 -0.4334 0.1338 25 FE2 3d1- 1.3146 -1.8646 -0.9570 0.2113 -0.6787 -0.2355 -0.2309 0.3154 0.5217 -0.2841 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0009 0.0017 0.0037 27 FE2 4f2- 0.0033 -0.0017 -0.0016 -0.0005 0.0018 -0.0010 0.0026 0.0025 0.0018 -0.0013 28 FE2 4f1- -0.0020 0.0023 0.0020 -0.0015 -0.0001 -0.0017 -0.0026 -0.0011 0.0016 -0.0010 29 H23 1s -0.0205 -0.0020 -0.1346 0.2580 0.0779 0.0624 -0.6320 0.8670 -0.9555 0.2216 30 H23 1s -1.0617 -0.3613 0.1406 -0.3225 0.3343 -0.4353 1.6769 -1.8061 2.1796 -0.5750 31 O1 2py -0.0243 -0.0051 -0.0800 0.1739 -0.0951 0.1032 0.0328 -0.0086 -0.0434 -0.0205 32 O1 2py -0.0009 -0.0120 0.0818 -0.1844 0.0665 -0.0942 -0.0703 -0.0335 0.0206 0.0625 33 O1 2py 0.0758 0.0028 -0.2115 0.2153 0.9363 -0.4538 -0.0929 -0.2567 0.1679 -0.2239 34 O1 3d2- -0.0115 -0.0067 -0.0124 0.0305 -0.0495 0.0417 0.0019 0.0054 0.0076 -0.0068 35 O1 3d1- -0.0031 0.0090 -0.0215 -0.0068 -0.0284 -0.0492 -0.0141 0.0003 -0.0020 -0.0175 36 O23 1s -0.1109 -0.0564 -0.0168 0.0253 0.0056 0.0278 -0.2369 0.0553 -0.1111 0.0384 37 O23 1s 1.7616 0.7750 -0.2601 0.3473 0.1745 -0.0295 -0.1143 0.1902 -0.2835 0.0565 38 O23 2px -0.0064 -0.0048 0.1098 -0.2028 0.1120 -0.1325 -0.0103 0.0695 -0.1744 -0.0377 39 O23 2px -0.0151 0.0573 -0.0209 0.0618 -0.0761 0.0408 0.3789 0.0049 0.2757 0.0157 40 O23 2px -1.6984 -0.6985 0.2099 -0.1842 -0.7768 0.2457 0.8591 -0.3912 0.5442 -0.4635 41 O23 2py -0.0681 -0.0409 0.0351 -0.0181 0.0003 -0.0302 0.0514 0.1344 -0.2490 0.1029 42 O23 2py -0.0257 0.0518 0.1170 -0.2383 -0.0046 -0.1043 0.5135 -0.1098 0.3149 -0.1844 43 O23 2py -2.7903 -0.9783 -0.0359 0.0827 0.5616 -0.5001 1.2987 -1.0413 1.6816 -0.3181 44 O23 2pz -0.1104 0.2509 -0.0875 -0.0591 0.0380 0.1541 -0.1349 -0.1490 0.0828 -0.0286 45 O23 2pz -0.3197 0.8279 -0.0720 -0.0308 -0.0519 0.0055 -0.2629 -0.1471 0.3305 -0.0948 46 O23 2pz -0.4936 1.0725 -0.7877 -0.3177 -0.6956 -0.9794 -0.1235 0.4055 0.1676 -0.2097 47 O23 3d2- 0.0056 0.0041 -0.0331 0.0657 -0.0222 0.0433 -0.1055 0.1235 -0.1077 0.0272 48 O23 3d1- 0.0031 -0.0069 0.0245 0.0151 -0.0150 -0.0529 0.0700 0.0736 -0.0684 0.0368 49 O23 3d0 -0.0129 -0.0066 0.0069 -0.0191 0.0494 -0.0376 -0.0034 -0.0661 0.0798 -0.0191 50 O23 3d1+ 0.0050 -0.0139 0.0385 0.0164 0.0231 0.0246 0.0565 0.0334 -0.0565 -0.0102 51 O23 3d2+ -0.0160 -0.0085 0.0053 -0.0036 -0.0421 0.0216 0.0627 -0.0630 0.0738 -0.0112 52 N12 1s 0.0397 0.0849 0.0414 0.1399 0.0590 -0.0185 -0.0002 -0.0194 0.0267 -0.0090 53 N12 2px 0.0477 0.0304 -0.1422 -0.4586 -0.1831 -0.0797 -0.1036 0.2804 0.0515 0.2084 54 N12 2px 0.1059 0.0065 0.1243 0.4893 0.2181 -0.3884 -0.0701 -0.2062 0.1332 -0.1725 55 N12 2py 0.0187 0.0667 -0.1716 -0.5542 -0.2778 0.0455 -0.0469 0.1468 -0.2975 -0.0396 56 N12 2py -0.4746 -0.1231 0.4361 1.1669 0.3343 -0.2334 -0.0113 -0.0964 0.2139 0.0044 57 N12 2pz 0.0925 0.0999 -0.2086 -0.5084 -0.1843 0.1952 0.0043 0.0050 -0.2380 0.1061 58 N12 2pz -0.3161 0.5804 0.4180 0.9894 0.3546 0.0293 0.0640 -0.1285 0.1693 -0.0394 59 N3 2py -0.0309 0.0150 0.0377 0.1179 0.0218 0.0840 0.0582 -0.1038 -0.0544 0.1756 60 N3 2py -0.3303 -0.0440 0.1136 0.1640 -0.0192 0.2240 0.0604 0.0945 -0.0787 -0.0428 61 N45 1s 0.0832 -0.0502 -0.1428 0.0310 0.0446 -0.0193 0.0284 0.0120 0.0147 -0.0047 62 N45 2px 0.0600 0.0231 0.4821 -0.1232 -0.0531 0.1753 -0.2607 0.3586 0.0726 -1.1262 63 N45 2px 0.0132 0.1640 -0.5085 0.0412 0.5355 0.0560 0.1173 -0.4698 -0.0472 0.9027 64 N45 2py 0.0626 -0.0435 0.5682 -0.1272 -0.1964 0.2091 -0.3297 0.0535 0.0770 0.4328 65 N45 2py -0.4745 -0.1323 -1.2392 0.1870 0.3878 -0.0055 0.0714 -0.0765 0.1948 -0.3910 66 N45 2pz -0.1467 0.0267 -0.5448 0.0478 0.2224 -0.0103 0.3167 0.6424 0.1614 -0.2930 67 N45 2pz -0.0878 0.5929 1.1131 -0.1680 -0.1038 0.1115 -0.1402 -0.5293 -0.4282 0.3523 68 N6 2py -0.0155 -0.0320 -0.1342 0.0424 -0.0534 -0.0529 0.0565 -0.5376 -0.6210 -0.3167 69 N6 2py -0.2382 -0.1835 -0.1722 0.0550 -0.2668 -0.0482 -0.0652 0.5659 0.5952 0.1775 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2602 1.2654 1.2889 1.2986 1.3133 1.3197 1.3374 1.4287 1.4653 2.2211 1 FE1 2py 0.0007 -0.0004 -0.0066 -0.0029 -0.0003 0.0057 0.0050 0.0386 0.0080 -0.0443 2 FE1 2py 0.0051 -0.0034 -0.0504 -0.0224 -0.0023 0.0440 0.0378 0.2968 0.0609 -0.3517 3 FE1 2py 0.0018 0.0066 0.0496 0.0363 0.0027 -0.0610 -0.0150 -0.2622 -0.0047 0.4343 4 FE1 2py -0.0734 -0.0396 -0.1042 -0.1122 0.0212 0.2954 -0.1216 0.6676 -1.0919 -0.9383 5 FE1 2py 0.0569 0.0544 0.0664 -0.3078 -0.1558 -0.2273 -0.1896 0.0733 0.1556 -0.2756 6 FE1 3d2- -0.0752 0.0010 -0.2509 -0.0973 -0.0377 -0.0509 0.0731 0.0120 -0.0347 -0.0245 7 FE1 3d2- 0.1438 -0.0019 0.6116 0.2810 0.1047 0.0902 -0.1648 -0.2631 0.1663 0.1058 8 FE1 3d2- 0.2510 -0.0794 -1.0163 0.2439 0.2476 0.3830 0.3952 0.3237 0.3852 0.1725 9 FE1 3d1- -0.2098 -0.0260 -0.1963 -0.2602 -0.0958 0.1044 0.0948 0.0415 0.0362 -0.0544 10 FE1 3d1- 0.4444 0.0695 0.4572 0.6482 0.2206 -0.3555 -0.1973 -0.4436 0.0176 0.2359 11 FE1 3d1- -0.3437 0.0219 0.4547 -0.5466 -0.3696 -0.1328 0.1518 -0.0675 0.6764 0.2472 12 FE1 4f3- -0.0004 0.0090 0.0004 -0.0009 0.0016 0.0011 0.0007 -0.0002 0.0004 -0.0002 13 FE1 4f2- 0.0007 -0.0008 0.0039 0.0005 0.0004 0.0046 -0.0013 -0.0125 0.0080 0.0090 14 FE1 4f1- 0.0008 0.0004 0.0003 0.0009 0.0001 -0.0040 -0.0027 -0.0123 -0.0042 0.0095 15 FE2 2py -0.0005 0.0000 -0.0079 0.0000 0.0010 0.0056 0.0086 0.0435 0.0099 0.1139 16 FE2 2py -0.0039 0.0001 -0.0610 0.0001 0.0080 0.0435 0.0664 0.3387 0.0776 0.9167 17 FE2 2py 0.0118 0.0035 0.0509 -0.0092 -0.0144 -0.0607 -0.0663 -0.3201 -0.1332 -1.1531 18 FE2 2py 0.0032 -0.0345 0.0924 0.1143 0.0734 0.2055 0.0918 0.2962 1.2994 1.2293 19 FE2 2py -0.3156 0.0149 -0.2502 0.0335 0.0100 -0.1352 0.1256 0.1744 -0.0825 0.3788 20 FE2 3d2- -0.0292 0.0070 -0.0220 -0.0442 -0.0363 -0.0451 0.0544 0.0088 0.0410 0.0594 21 FE2 3d2- 0.1068 -0.0156 0.0823 0.1118 0.0941 0.0957 -0.2032 -0.1827 -0.2619 -0.1552 22 FE2 3d2- -0.1280 -0.0532 0.1790 -0.5834 -0.3220 0.3489 0.3313 0.4421 -0.1798 -0.4922 23 FE2 3d1- -0.0222 0.0082 0.0472 0.0044 -0.0102 -0.0676 -0.0288 -0.0470 -0.0142 -0.0101 24 FE2 3d1- 0.0258 -0.0311 -0.1499 0.0196 0.0550 0.2638 0.1327 0.3669 0.2668 0.0446 25 FE2 3d1- -0.1784 -0.0210 0.4759 -0.2062 -0.1570 0.1031 0.0609 -0.1077 0.6691 0.3579 26 FE2 4f3- -0.0011 0.0087 0.0002 0.0003 -0.0004 0.0014 0.0000 -0.0002 0.0003 0.0011 27 FE2 4f2- 0.0007 0.0009 -0.0021 0.0006 -0.0008 -0.0058 0.0029 0.0096 0.0148 0.0135 28 FE2 4f1- -0.0033 0.0002 -0.0002 -0.0010 -0.0011 -0.0042 -0.0009 -0.0142 -0.0038 -0.0031 29 H23 1s -0.1906 0.0040 -0.6924 -0.6122 -0.2595 0.0745 0.4312 0.4147 0.1158 -0.1548 30 H23 1s 0.1879 -0.0875 1.2797 1.2417 0.6854 0.4958 -0.9427 1.2645 0.2015 -0.3961 31 O1 2py 0.0345 -0.6838 0.0621 -0.0875 0.1644 0.6572 -0.0209 -0.1440 -0.0007 -0.0046 32 O1 2py -0.0364 0.9459 -0.0441 0.1076 -0.2471 -1.0714 0.0329 0.1353 -0.0225 0.0068 33 O1 2py -0.0254 -0.5972 0.3273 0.2941 0.0603 0.1858 -0.4070 -0.5433 -0.1121 0.0279 34 O1 3d2- 0.0118 0.0216 0.0015 0.0270 -0.0101 -0.0725 -0.0041 -0.0049 -0.0093 -0.2571 35 O1 3d1- -0.0023 0.0019 0.0133 -0.0141 0.0059 0.0047 0.0001 0.0016 -0.0229 -0.4382 36 O23 1s 0.0391 0.0359 0.0682 0.0428 -0.0151 -0.1944 -0.0336 -0.1281 -0.0041 0.4164 37 O23 1s -0.2166 0.0145 -0.2404 -0.2436 -0.0930 -0.0803 -0.0133 -0.3560 -0.0507 0.8443 38 O23 2px -0.0764 -0.8837 -0.1254 -0.1922 -0.0702 -0.9187 0.0813 -0.4744 -0.1213 0.1051 39 O23 2px -0.0701 1.1124 -0.1405 0.0283 0.1039 1.6250 0.0191 1.2101 0.3036 -0.2844 40 O23 2px 0.2089 -0.9855 0.0313 0.2726 -0.1543 -0.0163 0.0705 0.6531 0.1310 -0.1747 41 O23 2py -0.1816 0.5131 -0.2193 -0.2717 -0.1666 0.3144 0.0320 -1.1701 -0.2145 0.1770 42 O23 2py -0.0288 -0.7318 -0.1730 -0.0129 0.1104 -0.0953 0.1738 2.4508 0.4902 -0.4723 43 O23 2py 0.1053 0.4216 0.7538 0.7364 0.6060 0.6863 -0.5460 -0.0405 -0.0399 -0.3372 44 O23 2pz -0.1759 -0.0042 -0.0620 0.1302 0.0411 -0.0418 0.2329 -0.3001 1.3653 0.0270 45 O23 2pz 0.0902 -0.0100 -0.1982 -0.5541 -0.1854 0.1042 -0.3992 0.5689 -2.6682 -0.4978 46 O23 2pz -0.6382 0.0184 0.9657 -0.0707 -0.2566 -0.0809 0.4811 -0.2587 0.7643 -1.1381 47 O23 3d2- 0.0009 -0.0060 -0.0676 -0.0407 -0.0082 -0.0102 0.0459 0.1093 0.0186 -0.0177 48 O23 3d1- 0.0422 0.0008 0.0704 0.0613 0.0096 -0.0029 -0.0110 -0.0334 0.1705 -0.5091 49 O23 3d0 0.0256 -0.0061 0.0892 0.0748 0.0394 0.0270 -0.0616 -0.0926 -0.0231 0.1794 50 O23 3d1+ 0.0352 0.0057 0.0301 0.0338 0.0338 -0.0120 0.0009 -0.0213 0.1219 0.0349 51 O23 3d2+ 0.0122 -0.0071 0.0454 0.0398 0.0211 -0.0857 -0.0255 -0.0671 -0.0216 -0.0746 52 N12 1s -0.0119 0.0019 -0.0073 0.0152 0.0032 -0.0182 0.0092 -0.0195 -0.0136 0.0020 53 N12 2px 0.1136 -0.1910 -0.5005 0.9203 -0.5090 0.1972 -0.1193 -0.0385 -0.0556 -0.0192 54 N12 2px -0.1164 0.2290 0.7177 -0.6689 0.3449 -0.3476 -0.0084 -0.0392 -0.1921 -0.0003 55 N12 2py 0.1728 0.0996 -0.0354 -0.3232 0.6219 -0.0388 -0.7549 0.0525 0.1593 0.0085 56 N12 2py -0.0454 -0.0888 0.2186 0.5743 -0.3881 -0.0714 0.6965 -0.2293 -0.2364 0.0038 57 N12 2pz 0.0783 0.0118 0.8299 -0.1383 -0.3158 0.0729 0.6961 0.0450 -0.0707 -0.0032 58 N12 2pz 0.0982 -0.0398 -0.6798 0.4301 0.4498 0.1342 -0.6330 -0.0430 -0.2750 -0.0532 59 N3 2py -0.0789 -0.0693 0.2147 -0.2514 -0.6762 0.0059 -0.5590 0.0738 0.1481 0.0192 60 N3 2py 0.1138 0.0553 -0.3582 0.3247 0.6011 0.1244 0.5717 -0.0947 0.0307 0.0021 61 N45 1s 0.0130 0.0028 0.0104 0.0030 -0.0009 -0.0164 -0.0093 -0.0201 0.0039 -0.0015 62 N45 2px 0.0919 0.0184 0.0954 -0.0067 -0.2656 0.1142 -0.0699 -0.0205 0.0288 0.0420 63 N45 2px 0.0270 0.0738 -0.1035 0.2156 0.3445 -0.2875 -0.0307 -0.1426 0.1222 0.1304 64 N45 2py -0.8849 -0.0462 0.1852 0.1657 0.2507 0.0467 -0.0696 0.0943 -0.0911 0.0482 65 N45 2py 0.9157 0.0146 -0.0886 -0.1499 -0.2439 -0.1270 -0.0337 -0.2725 0.0653 -0.0643 66 N45 2pz -0.7770 -0.0072 0.3131 0.1747 0.0705 -0.0557 -0.1601 -0.0222 -0.0380 -0.0503 67 N45 2pz 0.5885 0.0323 -0.5377 -0.1121 -0.0375 -0.1085 0.1770 0.1293 -0.2794 -0.0540 68 N6 2py -0.3079 0.0169 -0.0592 0.2568 -0.0157 0.0021 -0.0299 0.0650 -0.0622 -0.0045 69 N6 2py 0.2678 0.0011 0.1065 -0.4233 -0.0699 0.1269 0.0661 -0.0172 -0.0818 -0.1622 Orbital 51 52 Energy 2.2372 2.2509 1 FE1 2py -0.0070 -0.0048 2 FE1 2py -0.0563 -0.0377 3 FE1 2py 0.0725 0.0405 4 FE1 2py -0.2599 0.1467 5 FE1 2py -0.0730 0.0383 6 FE1 3d2- -0.0182 0.0113 7 FE1 3d2- 0.0744 -0.0609 8 FE1 3d2- 0.1214 -0.1164 9 FE1 3d1- 0.0169 -0.0327 10 FE1 3d1- 0.0025 0.0382 11 FE1 3d1- 0.1661 -0.1939 12 FE1 4f3- -0.0047 -0.0032 13 FE1 4f2- 0.0082 -0.0090 14 FE1 4f1- 0.0041 -0.0044 15 FE2 2py 0.0244 -0.0130 16 FE2 2py 0.1963 -0.1043 17 FE2 2py -0.2441 0.1252 18 FE2 2py 0.1979 -0.0040 19 FE2 2py 0.0536 0.0089 20 FE2 3d2- -0.0006 0.0079 21 FE2 3d2- 0.0170 -0.0460 22 FE2 3d2- -0.0007 -0.0959 23 FE2 3d1- -0.0233 0.0264 24 FE2 3d1- 0.0428 -0.0340 25 FE2 3d1- -0.0071 0.1052 26 FE2 4f3- -0.0044 -0.0032 27 FE2 4f2- -0.0042 0.0087 28 FE2 4f1- 0.0022 -0.0047 29 H23 1s -0.0119 0.0069 30 H23 1s 0.1887 -0.3351 31 O1 2py 0.0081 0.0130 32 O1 2py 0.0139 -0.0403 33 O1 2py -0.1508 0.0142 34 O1 3d2- 0.7690 -0.0942 35 O1 3d1- -0.0565 0.0373 36 O23 1s -0.6914 1.0798 37 O23 1s -1.0028 1.6083 38 O23 2px 0.0509 -0.0372 39 O23 2px -0.0612 0.0762 40 O23 2px -0.0409 -0.3237 41 O23 2py 0.0551 -0.0749 42 O23 2py -0.0789 0.0567 43 O23 2py 0.1981 -0.1445 44 O23 2pz 0.0134 -0.0110 45 O23 2pz -0.1167 0.0441 46 O23 2pz -0.1989 0.0226 47 O23 3d2- -0.1024 -0.8933 48 O23 3d1- -0.1081 -0.0255 49 O23 3d0 0.3713 -0.5777 50 O23 3d1+ 0.0402 0.0399 51 O23 3d2+ -0.6898 -0.7203 52 N12 1s 0.0010 -0.0011 53 N12 2px -0.0140 -0.0067 54 N12 2px 0.0085 0.0419 55 N12 2py 0.0180 -0.0139 56 N12 2py -0.0334 0.0175 57 N12 2pz 0.0158 -0.0269 58 N12 2pz -0.0777 0.1121 59 N3 2py 0.0021 -0.0123 60 N3 2py 0.0314 0.0069 61 N45 1s 0.0011 -0.0020 62 N45 2px -0.0011 -0.0158 63 N45 2px 0.0333 0.0450 64 N45 2py 0.0274 -0.0158 65 N45 2py -0.0457 0.0120 66 N45 2pz -0.0269 0.0306 67 N45 2pz 0.0395 -0.0805 68 N6 2py -0.0052 -0.0096 69 N6 2py 0.0052 0.0094 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.133940 0.017940 1858 u2du20 udud -0.558847 0.312310 1860 u2du20 uudd -0.196307 0.038537 1869 u2du20 0du2 0.055741 0.003107 2062 2uud20 udud 0.077138 0.005950 2113 u2ud20 udud -0.322908 0.104270 2115 u2ud20 uudd -0.113472 0.012876 2470 uud220 udud 0.433971 0.188331 2472 uud220 uudd 0.152453 0.023242 3114 u2dudu d2u0 -0.137150 0.018810 3116 u2dudu u2d0 0.079178 0.006269 3289 u2uddu d2u0 -0.079102 0.006257 3534 uud2du d2u0 0.106455 0.011333 3536 uud2du u2d0 -0.061457 0.003777 4480 2uuu20 ddud -0.054934 0.003018 4502 u2uu20 ddud 0.229516 0.052678 4505 u2uu20 dudd 0.081923 0.006711 4506 u2uu20 uddd 0.187005 0.034971 4546 uuu220 ddud 0.154988 0.024021 4549 uuu220 dudd 0.055324 0.003061 4550 uuu220 uddd 0.126279 0.015946 4686 u22u0d udud 0.053483 0.002860 5120 u2duud d2u0 0.079182 0.006270 5124 u2duuu d2d0 -0.064661 0.004181 5732 uud2ud d2u0 -0.061565 0.003790 5736 uud2uu d2d0 0.050261 0.002526 5936 u2uudd d2u0 0.064657 0.004181 5940 u2uudu d2d0 -0.052774 0.002785 7132 u2du02 udud 0.074365 0.005530 7744 uud202 udud -0.057783 0.003339 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 19968.6425713.72 Integral section 0.00 0.00 Orbital transfm. 21.73 21.82 3-part. density 1545.49 1584.02 Integral section 0.95 2.11 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .62E+09 .20E+09 CPU sec: 1692.1 1483.1 3175.2 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .30E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+06 .11E+03 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .12E+10 .14E+09 CPU sec: 1391.7 1278.8 2670.5 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .33E+07 .53E+06 CPU sec: 3.0 2.3 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: 98. 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: 98. 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 32. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.5 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.5 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 3087.1 2764.4 5851.4 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007691-0.052108-0.014723-0.170033-0.149286-0.074575-0.246652-0.754636-1.469703 0.012291 2 -0.008073-0.052283-0.014910-0.170073-0.149543-0.074794-0.247166-0.754975-1.471817 0.003261 3 -0.008070-0.052270-0.014909-0.170092-0.149502-0.074791-0.247156-0.754918-1.471708 0.000706 4 -0.008081-0.052255-0.014902-0.170116-0.149482-0.074789-0.247138-0.754889-1.471653 0.000695 5 -0.008080-0.052260-0.014905-0.170109-0.149494-0.074790-0.247143-0.754904-1.471686 0.000049 6 -0.008080-0.052260-0.014904-0.170108-0.149493-0.074790-0.247143-0.754904-1.471683 0.000012 7 -0.008080-0.052260-0.014904-0.170108-0.149493-0.074790-0.247143-0.754904-1.471683 0.000003 8 -0.008080-0.052260-0.014904-0.170108-0.149493-0.074790-0.247143-0.754904-1.471683 0.000001 9 -0.008080-0.052260-0.014904-0.170108-0.149493-0.074790-0.247143-0.754904-1.471683 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00277492 -0.00530506 -0.00807999 VJTIP -0.00953903 -0.00407586 -0.01361489 VJTIM -0.00693724 -0.03170828 -0.03864552 ATVX -0.01037184 -0.00453244 -0.01490428 AIVX -0.10438513 -0.06572296 -0.17010809 VJAIP -0.04196377 -0.03786109 -0.07982486 VJAIM -0.03578314 -0.03388522 -0.06966836 BVATP -0.01468387 -0.00546773 -0.02015160 BVATM -0.01770769 -0.03693047 -0.05463816 BJATP -0.07896612 -0.03669298 -0.11565911 BJATM -0.08343718 -0.04804679 -0.13148396 BJAIP -0.30884749 -0.18043606 -0.48928355 BJAIM -0.12670932 -0.13891147 -0.26562079 Summed: -0.84210674 -0.62957643 -1.47168317 Reference energy: -303.5089005314 E2 (Non-variational): -1.4716831736 Shift correction: -0.0267406423 E2 (Variational): -1.4984238159 Total energy: -305.0073243473 Residual norm: 0.0000000921 Reference weight: 0.73161 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0896940443 One Inactive Excited: -0.4253311451 Two Inactive Excited: -0.9566579841 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.00574992 -0.00001638 0.00000062 0.00000000 VJTU 1 Mu1.0002 In1.007 0.04484552 0.00003821 -0.00000927 0.00000000 VJTU 1 Mu1.0003 In1.007 0.10455256 0.00002728 -0.00001509 0.00000000 VJTU 1 Mu1.0004 In1.007 0.14553265 0.00015812 -0.00012697 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.17056947 0.00004166 -0.00003778 0.00000000 VJTU 1 Mu1.0006 In1.007 0.22158177 -0.00001226 0.00001690 0.00000000 VJTU 1 Mu1.0007 In1.007 0.22564437 0.00001694 -0.00001337 0.00000000 VJTU 1 Mu1.0008 In1.007 0.24205661 0.00000426 -0.00000589 0.00000000 VJTU 1 Mu1.0009 In1.007 0.25986451 0.00001777 -0.00000932 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26798546 -0.00001067 -0.00003641 0.00000000 VJTU 1 Mu1.0011 In1.007 0.27895329 -0.00011878 0.00010168 -0.00000001 VJTU 1 Mu1.0012 In1.007 0.28217453 0.00016231 -0.00019094 -0.00000003 VJTU 1 Mu1.0013 In1.007 0.28398867 0.00012974 -0.00013805 -0.00000002 VJTU 1 Mu1.0014 In1.007 0.28943426 -0.00002028 0.00003314 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.01786029 0.00000847 0.00000101 0.00000000 VJTU 1 Mu1.0002 In1.008 0.02123531 0.00003675 -0.00000452 0.00000000 VJTU 1 Mu1.0003 In1.008 0.08094235 0.00001057 -0.00000532 0.00000000 VJTU 1 Mu1.0004 In1.008 0.12192244 0.00013067 -0.00010413 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.14695926 0.00003592 -0.00003594 0.00000000 VJTU 1 Mu1.0006 In1.008 0.19797156 -0.00001320 0.00001998 0.00000000 VJTU 1 Mu1.0007 In1.008 0.20203416 0.00003107 -0.00003433 0.00000000 VJTU 1 Mu1.0008 In1.008 0.21844640 -0.00001828 0.00000667 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23625430 0.00000143 -0.00000341 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24437525 0.00009367 -0.00007107 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.25534308 -0.00007291 0.00005048 0.00000000 VJTU 1 Mu1.0012 In1.008 0.25856432 0.00004631 -0.00002689 0.00000000 VJTU 1 Mu1.0013 In1.008 0.26037846 0.00007672 -0.00007352 -0.00000001 VJTU 1 Mu1.0014 In1.008 0.26582405 0.00000806 -0.00000284 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27707850 0.00002483 -0.00002567 0.00000000 VJTU 1 Mu1.0016 In1.008 0.29086723 0.00003152 -0.00003970 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29541819 0.00012936 -0.00025425 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.57968817 0.00006375 0.00007233 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.54059257 -0.00022363 -0.00026000 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.48088553 -0.00014618 -0.00020239 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.43990544 -0.00079522 -0.00102101 0.00000081 VJTU 1 Mu1.0005 In1.009 -0.41486862 -0.00024731 -0.00029897 0.00000007 VJTU 1 Mu1.0006 In1.009 -0.36385632 0.00001544 0.00006691 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.35979372 -0.00002603 -0.00020226 0.00000001 VJTU 1 Mu1.0008 In1.009 -0.34338148 0.00005180 0.00002023 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32557358 -0.00000906 -0.00000107 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31745264 -0.00014204 -0.00017010 0.00000002 VJTU 1 Mu1.0011 In1.009 -0.30648481 0.00046836 0.00056737 0.00000027 VJTU 1 Mu1.0012 In1.009 -0.30326356 -0.00029204 -0.00023559 0.00000007 VJTU 1 Mu1.0013 In1.009 -0.30144943 -0.00030144 -0.00012872 0.00000004 VJTU 1 Mu1.0014 In1.009 -0.29600383 -0.00003501 -0.00003482 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.28474938 0.00005461 0.00005290 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.27096065 0.00003260 0.00001401 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26640969 -0.00010629 -0.00013337 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25792364 -0.00008413 0.00006142 -0.00000001 VJTU 1 Mu1.0019 In1.009 -0.25422976 0.00009438 0.00010674 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24421541 0.00006744 0.00007351 0.00000000 VJTU 1 Mu1.0021 In1.009 -0.24160810 0.00001791 -0.00002510 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23811886 0.00001622 0.00000068 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23659050 -0.00024680 0.00005627 -0.00000001 VJTU 1 Mu1.0024 In1.009 -0.23468353 -0.00001485 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2 Mu2.0007 In2.006 In1.013 -0.04414915 0.00022813 0.00006701 0.00000002 VJTIP 2 Mu2.0008 In2.006 In1.013 0.03376399 0.00013551 -0.00003470 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.013 0.09957529 0.00139320 -0.00092296 -0.00000129 VJTIP 2 Mu2.0010 In2.006 In1.013 0.12617067 -0.00045313 0.00048182 -0.00000022 VJTIP 2 Mu2.0011 In2.006 In1.013 0.19994396 0.00010255 -0.00030143 -0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.013 0.24718310 0.00071602 -0.00085019 -0.00000061 VJTIP 2 Mu2.0013 In2.006 In1.013 0.26618661 0.00406563 -0.00521907 -0.00002122 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.54983367 0.00032471 0.00053586 0.00000017 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.50101395 -0.00012569 -0.00019909 0.00000003 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.45706905 0.00043922 0.00054015 0.00000024 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.40733942 -0.00085330 -0.00118372 0.00000101 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.34131387 0.00048282 0.00073692 0.00000036 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.29284117 0.00083844 0.00102776 0.00000086 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.07662561 -0.00132199 -0.00057697 0.00000076 VJTIP 2 Mu2.0008 In2.006 In1.014 0.00128753 -0.00017693 0.00000108 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 0.06709883 -0.00024501 0.00004291 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 0.09369421 0.00007855 0.00010312 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.014 0.16746749 -0.00004697 -0.00003054 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 0.21470664 -0.00023538 0.00031724 -0.00000007 VJTIP 2 Mu2.0013 In2.006 In1.014 0.23371014 -0.00153747 0.00168016 -0.00000258 VJTIP 2 Mu2.0014 In2.006 In1.014 0.27188535 -0.00019871 -0.00017399 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28284894 -0.00007038 -0.00002819 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56232875 -0.00020225 -0.00026506 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51350904 0.00006293 0.00004221 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.46956414 -0.00012775 -0.00017931 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.41983451 -0.00032446 -0.00035496 0.00000012 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35380896 -0.00086416 -0.00124021 0.00000107 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30533625 0.00042118 0.00042402 0.00000018 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.08912070 0.00054966 0.00026756 0.00000015 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.01120755 0.00016883 0.00000986 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.05460374 0.00014956 -0.00000668 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08119912 -0.00005382 -0.00002999 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.15497241 0.00003260 -0.00008293 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.20221155 -0.00014161 0.00007684 -0.00000001 VJTIP 2 Mu2.0013 In2.006 In1.015 0.22121506 -0.00092609 0.00116318 -0.00000108 VJTIP 2 Mu2.0014 In2.006 In1.015 0.25939026 -0.00003808 0.00009865 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.015 0.27035385 0.00002707 -0.00000690 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.59351821 -0.00027540 -0.00034249 0.00000009 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54469850 0.00038680 0.00041225 0.00000016 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.50075360 0.00034688 0.00042445 0.00000015 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.45102397 -0.00000286 -0.00000728 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.38499842 -0.00133731 -0.00186999 0.00000250 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33652571 0.00045927 0.00044060 0.00000020 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.12031015 0.00007948 0.00003511 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.04239701 0.00035786 0.00008382 0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.016 0.02341428 0.00072821 -0.00008494 -0.00000006 VJTIP 2 Mu2.0010 In2.006 In1.016 0.05000966 -0.00020777 0.00006090 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.016 0.12378295 -0.00000050 -0.00008930 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.17102210 -0.00048662 0.00039148 -0.00000019 VJTIP 2 Mu2.0013 In2.006 In1.016 0.19002560 -0.00299657 0.00326329 -0.00000978 VJTIP 2 Mu2.0014 In2.006 In1.016 0.22820081 -0.00029857 0.00017141 -0.00000005 VJTIP 2 Mu2.0015 In2.006 In1.016 0.23916440 -0.00021372 0.00022165 -0.00000005 VJTIP 2 Mu2.0016 In2.006 In1.016 0.28786928 -0.00003926 0.00001755 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60598156 0.00017688 0.00025092 0.00000004 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55716184 -0.00031424 -0.00029479 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.51321695 0.00063657 0.00079272 0.00000050 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.46348731 -0.00053399 -0.00074899 0.00000040 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.39746176 -0.00036086 -0.00045508 0.00000016 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.34898906 0.00070289 0.00092427 0.00000065 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.13277350 -0.00101079 -0.00072011 0.00000073 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.05486036 0.00016994 0.00005802 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.01095094 0.00059560 -0.00003959 -0.00000002 VJTIP 2 Mu2.0010 In2.006 In1.017 0.03754631 -0.00017926 0.00003505 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 0.11131960 -0.00001549 0.00016111 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.15855875 -0.00047912 0.00050838 -0.00000024 VJTIP 2 Mu2.0013 In2.006 In1.017 0.17756225 -0.00308214 0.00311843 -0.00000961 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21573746 -0.00026790 0.00054195 -0.00000015 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22670105 -0.00025258 0.00035486 -0.00000009 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27540593 -0.00001034 0.00000964 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23270924 -0.00034314 0.00043821 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28152896 0.00121255 -0.00167641 -0.00000203 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20909903 0.00017649 -0.00020606 -0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25791875 -0.00051264 0.00068463 -0.00000035 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35272885 0.00015472 0.00018840 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30390913 -0.00081212 -0.00096139 0.00000078 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.25996424 0.00001415 -0.00002715 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.21023461 0.00055270 0.00060456 0.00000033 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14420906 0.00001951 0.00000350 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09573635 0.00028449 0.00016153 0.00000005 VJTIP 2 Mu2.0007 In2.007 In1.009 0.12047921 0.00010722 -0.00000356 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.19839235 -0.00040294 0.00037858 -0.00000015 VJTIP 2 Mu2.0009 In2.007 In1.009 0.26420364 -0.00159346 0.00173179 -0.00000276 VJTIP 2 Mu2.0010 In2.007 In1.009 0.29079902 0.00048180 -0.00055674 -0.00000027 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.42910362 0.00028527 0.00033404 0.00000010 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.38028390 -0.00112504 -0.00148205 0.00000167 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.33633901 0.00001246 0.00000458 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.28660937 -0.00059020 -0.00075417 0.00000045 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.22058383 0.00021237 0.00024326 0.00000005 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.17211112 -0.00061186 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In1.011 0.10859928 0.00005830 -0.00005097 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.17441058 0.00064181 -0.00060732 -0.00000039 VJTIP 2 Mu2.0010 In2.007 In1.011 0.20100596 -0.00020504 0.00017444 -0.00000004 VJTIP 2 Mu2.0011 In2.007 In1.011 0.27477924 0.00003197 0.00009278 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.012 -0.51256205 0.00020434 0.00024812 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.012 -0.46374233 -0.00081548 -0.00113109 0.00000092 VJTIP 2 Mu2.0003 In2.007 In1.012 -0.41979744 -0.00029357 -0.00038982 0.00000011 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.37006780 0.00075089 0.00103774 0.00000078 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30404225 0.00004235 0.00000472 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25556955 -0.00060345 -0.00066122 0.00000040 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.03935399 0.00051648 0.00012855 0.00000007 VJTIP 2 Mu2.0008 In2.007 In1.012 0.03855915 0.00019020 -0.00006158 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.012 0.10437045 0.00163559 -0.00120486 -0.00000197 VJTIP 2 Mu2.0010 In2.007 In1.012 0.13096582 -0.00050581 0.00048589 -0.00000025 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20473911 0.00005069 -0.00016387 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25197826 0.00022043 -0.00030557 -0.00000007 VJTIP 2 Mu2.0013 In2.007 In1.012 0.27098176 0.00114396 -0.00129829 -0.00000149 VJTIP 2 Mu2.0001 In2.007 In1.013 -0.52338398 0.00014073 0.00025476 0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.013 -0.47456426 -0.00036577 -0.00054828 0.00000020 VJTIP 2 Mu2.0003 In2.007 In1.013 -0.43061937 0.00035470 0.00039368 0.00000014 VJTIP 2 Mu2.0004 In2.007 In1.013 -0.38088973 -0.00098797 -0.00132294 0.00000131 VJTIP 2 Mu2.0005 In2.007 In1.013 -0.31486418 -0.00009928 -0.00017854 0.00000002 VJTIP 2 Mu2.0006 In2.007 In1.013 -0.26639148 0.00076881 0.00096532 0.00000074 VJTIP 2 Mu2.0007 In2.007 In1.013 -0.05017592 -0.00040451 -0.00013409 0.00000005 VJTIP 2 Mu2.0008 In2.007 In1.013 0.02773722 0.00022081 -0.00004232 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.013 0.09354852 0.00089672 -0.00053992 -0.00000048 VJTIP 2 Mu2.0010 In2.007 In1.013 0.12014389 -0.00028154 0.00032096 -0.00000009 VJTIP 2 Mu2.0011 In2.007 In1.013 0.19391718 0.00002607 -0.00025155 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.013 0.24115633 -0.00002470 0.00003029 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.013 0.26015983 -0.00029042 0.00047735 -0.00000014 VJTIP 2 Mu2.0014 In2.007 In1.013 0.29833504 0.00011528 0.00049852 0.00000006 VJTIP 2 Mu2.0001 In2.007 In1.014 -0.55586044 -0.00014160 -0.00011985 0.00000002 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.50704072 0.00009447 0.00011521 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.46309583 -0.00110103 -0.00156136 0.00000172 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.41336619 0.00140243 0.00197011 0.00000276 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.34734065 -0.00055379 -0.00092399 0.00000051 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.29886794 -0.00044006 -0.00045043 0.00000020 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.08265238 0.00145169 0.00066894 0.00000097 VJTIP 2 Mu2.0008 In2.007 In1.014 -0.00473924 -0.00003161 -0.00000245 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.06107206 -0.00033987 0.00021087 -0.00000007 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08766743 0.00009001 -0.00001409 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.16144072 0.00004863 -0.00030348 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.014 0.20867987 0.00005624 -0.00053736 -0.00000003 VJTIP 2 Mu2.0013 In2.007 In1.014 0.22768337 0.00040062 -0.00023455 -0.00000009 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26585858 0.00000317 0.00041437 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27682217 0.00026120 -0.00026213 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56835553 0.00030967 0.00039528 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51953581 -0.00083348 -0.00108646 0.00000091 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47559092 -0.00048536 -0.00067616 0.00000033 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42586128 0.00136838 0.00183816 0.00000252 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.35983573 0.00043209 0.00066467 0.00000029 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31136303 -0.00025080 -0.00024857 0.00000006 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.09514747 -0.00044473 -0.00021438 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.01723433 0.00000774 0.00000490 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.04857697 0.00053755 -0.00022125 -0.00000012 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07517234 -0.00018015 0.00009305 -0.00000002 VJTIP 2 Mu2.0011 In2.007 In1.015 0.14894563 0.00003891 -0.00005777 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19618478 0.00012267 0.00017488 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.21518828 0.00042730 -0.00061605 -0.00000026 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25336349 0.00003866 -0.00004490 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26432708 0.00046915 -0.00049517 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.59954499 0.00048480 0.00065684 0.00000032 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.55072527 -0.00037477 -0.00052712 0.00000020 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50678037 0.00067546 0.00101583 0.00000069 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45705074 -0.00022845 -0.00038167 0.00000009 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.39102519 0.00041192 0.00058249 0.00000024 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34255249 -0.00052741 -0.00051876 0.00000027 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.12633693 0.00046487 0.00032342 0.00000015 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.04842379 -0.00023382 -0.00003512 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.01738751 0.00013905 -0.00006689 -0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04398289 -0.00004262 0.00005312 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.016 0.11775617 -0.00003786 -0.00013401 0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.016 0.16499532 0.00024271 -0.00008741 -0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.016 0.18399882 0.00159293 -0.00162051 -0.00000258 VJTIP 2 Mu2.0014 In2.007 In1.016 0.22217403 0.00028905 -0.00008546 -0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.016 0.23313762 -0.00035747 0.00060457 -0.00000022 VJTIP 2 Mu2.0016 In2.007 In1.016 0.28184250 -0.00030505 0.00048420 -0.00000015 VJTIP 2 Mu2.0001 In2.007 In1.017 -0.61200833 0.00020337 0.00024323 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.017 -0.56318862 -0.00038706 -0.00041502 0.00000016 VJTIP 2 Mu2.0003 In2.007 In1.017 -0.51924372 -0.00043932 -0.00069651 0.00000031 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.46951409 0.00071830 0.00101650 0.00000073 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40348854 -0.00004966 -0.00008555 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35501583 -0.00105277 -0.00148161 0.00000156 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.13880027 0.00157073 0.00113368 0.00000178 VJTIP 2 Mu2.0008 In2.007 In1.017 -0.06088713 -0.00015901 -0.00003871 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.017 0.00492416 0.00010104 -0.00001073 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.017 0.03151954 -0.00003599 0.00000810 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.10529283 0.00000634 0.00011663 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.15253198 0.00018987 -0.00051162 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Mu2.0006 In2.008 In1.010 -0.21064355 -0.00002135 -0.00005160 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 0.00557201 0.00014601 -0.00000477 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.08348515 -0.00010287 0.00004970 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.010 0.14929644 -0.00066545 0.00050491 -0.00000034 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17589182 0.00020215 -0.00019362 -0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.010 0.24966511 -0.00004615 -0.00021363 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29690426 -0.00009674 -0.00001834 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48105435 -0.00002413 -0.00004290 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43223463 0.00004570 0.00008756 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38828974 0.00016028 0.00023990 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33856010 0.00005581 -0.00001571 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27253455 -0.00003700 -0.00004298 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22406185 0.00017767 0.00020763 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.00784629 -0.00013933 -0.00000667 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.07006685 0.00008570 -0.00003715 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.13587815 0.00049284 -0.00035114 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16247352 -0.00016214 0.00019053 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23624681 0.00005902 0.00019240 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28348596 0.00011938 0.00002511 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55109448 0.00003696 0.00002612 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50227476 -0.00033794 -0.00049029 0.00000017 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45832987 0.00026528 0.00040699 0.00000011 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40860023 -0.00024140 -0.00035352 0.00000009 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34257469 -0.00020072 -0.00030245 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29410198 0.00004414 0.00003934 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.07788642 0.00000489 0.00000008 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 0.00002672 0.00022670 -0.00000004 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.06583802 0.00116313 -0.00050114 -0.00000058 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09243339 -0.00035501 0.00023145 -0.00000008 VJTIP 2 Mu2.0011 In2.008 In1.012 0.16620668 0.00001741 -0.00002856 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21344583 -0.00005988 0.00007992 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 0.23244933 -0.00063608 0.00074945 -0.00000048 VJTIP 2 Mu2.0014 In2.008 In1.012 0.27062454 0.00007767 -0.00014909 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28158813 0.00009682 -0.00014571 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56191641 0.00018165 0.00031688 0.00000006 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51309669 -0.00046213 -0.00068956 0.00000032 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.46915180 0.00003350 0.00002613 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.41942216 0.00003460 0.00000496 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35339662 0.00029066 0.00045549 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30492391 0.00011223 0.00012585 0.00000001 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.08870835 0.00006918 0.00003869 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.01079521 0.00012207 0.00000906 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.05501609 0.00080512 -0.00029504 -0.00000024 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08161146 -0.00026354 0.00017277 -0.00000005 VJTIP 2 Mu2.0011 In2.008 In1.013 0.15538475 0.00006589 -0.00017131 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.20262390 0.00019840 -0.00023715 -0.00000005 VJTIP 2 Mu2.0013 In2.008 In1.013 0.22162740 0.00096782 -0.00112500 -0.00000109 VJTIP 2 Mu2.0014 In2.008 In1.013 0.25980261 0.00028624 -0.00049213 -0.00000014 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27076620 0.00014275 -0.00021222 -0.00000003 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59439287 0.00006115 0.00017945 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54557315 -0.00019120 -0.00030316 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.50162826 0.00014820 0.00024049 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.45189863 -0.00016659 -0.00035441 0.00000006 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38587308 0.00008114 0.00011452 0.00000001 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33740037 -0.00000064 -0.00001292 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.12118481 -0.00034104 -0.00021881 0.00000007 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.04327167 -0.00010601 -0.00002763 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.02253962 -0.00027972 0.00003906 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.04913500 0.00009876 0.00003694 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.12290829 -0.00004828 0.00016502 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.17014744 -0.00008382 0.00025938 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 0.18915094 -0.00037561 0.00030804 -0.00000012 VJTIP 2 Mu2.0014 In2.008 In1.014 0.22732615 -0.00013585 0.00015858 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23828974 -0.00001348 -0.00000037 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28699462 -0.00038309 0.00054770 -0.00000021 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60688796 0.00007455 0.00005207 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.55806824 -0.00046367 -0.00060568 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51412335 0.00005411 0.00006973 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46439371 -0.00105798 -0.00149438 0.00000158 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.39836816 -0.00018628 -0.00027491 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.34989546 0.00000576 -0.00001336 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.13367990 0.00017432 0.00012105 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.05576676 0.00011386 0.00003903 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.01004454 0.00038281 -0.00002396 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.015 0.03663991 -0.00011769 0.00000612 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.11041320 -0.00002042 -0.00007701 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.15765235 -0.00003438 -0.00005727 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.17665585 -0.00015667 0.00020618 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21483106 0.00002411 -0.00005905 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22579465 -0.00002975 0.00001878 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27449953 -0.00072281 0.00079258 -0.00000057 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.63807742 0.00016607 0.00021127 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.58925770 -0.00019020 -0.00031382 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.54531281 0.00004297 0.00004380 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.49558317 0.00108264 0.00154689 0.00000167 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.42955762 -0.00030408 -0.00044998 0.00000014 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.38108492 -0.00013742 -0.00022342 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.16486936 0.00008849 0.00006216 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.08695622 0.00016703 0.00008697 0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.02114492 0.00063104 0.00008535 0.00000005 VJTIP 2 Mu2.0010 In2.008 In1.016 0.00545046 -0.00020365 0.00000801 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.016 0.07922374 0.00002244 -0.00004182 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.12646289 -0.00008845 0.00005270 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.016 0.14546639 -0.00065484 0.00060217 -0.00000039 VJTIP 2 Mu2.0014 In2.008 In1.016 0.18364160 0.00000846 -0.00005602 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19460519 -0.00004828 0.00004568 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.24331007 0.00051570 -0.00077301 -0.00000040 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.65054076 0.00008753 0.00009899 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.60172105 -0.00022987 -0.00020622 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.55777615 0.00027070 0.00039705 0.00000011 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.50804652 0.00067631 0.00083070 0.00000056 VJTIP 2 Mu2.0005 In2.008 In1.017 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Mu2.0002 In2.009 In1.007 0.22271554 0.00116506 -0.00145285 -0.00000169 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26666044 -0.00000135 0.00001278 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15028562 0.00007155 -0.00006030 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19910533 -0.00006185 0.00006220 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24305023 -0.00037830 0.00048088 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29277986 0.00135602 -0.00190949 -0.00000259 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41154227 0.00026255 0.00034178 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36272255 -0.00074377 -0.00088133 0.00000066 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31877765 -0.00002568 -0.00002533 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26904802 -0.00082589 -0.00090875 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20302247 -0.00109902 -0.00114454 0.00000126 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15454976 -0.00035741 -0.00031142 0.00000011 VJTIP 2 Mu2.0007 In2.009 In1.009 0.06166579 0.00036008 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In1.010 0.15561084 -0.00007895 0.00005840 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.22938413 0.00006271 -0.00001173 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27662327 0.00005642 -0.00009161 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.010 0.29562678 0.00024631 -0.00037158 -0.00000009 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50133533 0.00027013 0.00038803 0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45251561 -0.00016463 -0.00025975 0.00000004 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40857072 0.00085093 0.00115664 0.00000098 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35884109 -0.00127208 -0.00164982 0.00000210 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29281554 -0.00001615 -0.00000318 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24434283 -0.00005234 -0.00006734 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.02812727 -0.00001567 -0.00000058 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.04978587 0.00011574 -0.00003690 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.011 0.11559716 0.00052966 -0.00038388 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0.00175595 -0.00054820 -0.00000096 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07215241 -0.00055670 0.00026723 -0.00000015 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14592570 0.00005458 -0.00003487 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19316485 0.00008646 -0.00009634 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.21216835 0.00019722 -0.00022769 -0.00000004 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25034356 0.00022888 -0.00029805 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26130715 0.00010227 -0.00013508 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58219739 -0.00049723 -0.00068802 0.00000034 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53337768 -0.00056034 -0.00071614 0.00000040 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48943278 -0.00018659 -0.00024467 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43970315 0.00083245 0.00113644 0.00000095 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37367760 -0.00127678 -0.00174722 0.00000223 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32520489 -0.00047175 -0.00066473 0.00000031 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.10898934 0.00046404 0.00032289 0.00000015 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.03107619 0.00013641 0.00002882 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.03473510 0.00046953 -0.00011268 -0.00000005 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06133048 -0.00012783 0.00004821 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13510377 0.00003037 0.00000323 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18234291 -0.00009712 0.00010952 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.013 0.20134642 -0.00061958 0.00073524 -0.00000046 VJTIP 2 Mu2.0014 In2.009 In1.013 0.23952163 -0.00006402 0.00007147 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.013 0.25048522 0.00015050 -0.00019269 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.013 0.29919010 -0.00022860 0.00029503 -0.00000007 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61467385 -0.00118346 -0.00162796 0.00000193 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56585414 -0.00050915 -0.00067479 0.00000034 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52190924 0.00156931 0.00223086 0.00000350 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47217961 -0.00024376 -0.00025865 0.00000006 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40615406 0.00062451 0.00091842 0.00000057 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35768135 -0.00017351 -0.00031990 0.00000006 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.14146580 -0.00017312 -0.00015455 0.00000003 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.06355265 -0.00004166 -0.00002261 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 0.00225864 -0.00051734 0.00000886 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.014 0.02885402 0.00021033 -0.00005038 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10262731 -0.00001709 0.00001235 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.14986645 -0.00011947 0.00012066 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.014 0.16886996 -0.00063550 0.00072297 -0.00000046 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20704516 -0.00030200 0.00036125 -0.00000011 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21800875 0.00017609 -0.00020750 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26671364 -0.00001597 0.00002726 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62716894 0.00122250 0.00169598 0.00000207 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57834923 -0.00034573 -0.00038821 0.00000013 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53440433 -0.00019707 -0.00028947 0.00000006 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48467470 -0.00076928 -0.00101683 0.00000078 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.41864915 0.00023869 0.00032758 0.00000008 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.37017644 0.00017395 0.00028791 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.15396088 -0.00008949 -0.00007462 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.07604774 0.00009740 0.00005060 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.01023645 0.00078677 0.00005564 0.00000004 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01635893 -0.00028581 0.00003351 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.09013222 0.00002938 -0.00000693 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.13737137 0.00010572 -0.00009896 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.15637487 0.00051318 -0.00053785 -0.00000028 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19455008 0.00021090 -0.00024718 -0.00000005 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20551367 -0.00010954 0.00011404 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25421855 0.00031698 -0.00037251 -0.00000012 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65835840 0.00116819 0.00159224 0.00000186 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.60953868 0.00005237 0.00013823 0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56559379 0.00010503 0.00009921 0.00000001 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51586415 -0.00068268 -0.00091490 0.00000062 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.44983861 0.00107651 0.00152035 0.00000164 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.40136590 0.00042903 0.00063215 0.00000027 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.18515034 -0.00041571 -0.00042681 0.00000018 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.10723720 0.00018539 0.00012949 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.04142591 0.00126463 0.00035994 0.00000046 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01483053 -0.00043799 -0.00004434 0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.016 0.05894276 0.00002046 -0.00000144 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.10618191 0.00013402 -0.00010839 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.016 0.12518541 0.00054673 -0.00048639 -0.00000027 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16336062 0.00024363 -0.00027256 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17432421 0.00006605 -0.00006463 0.00000000 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22302909 0.00011672 -0.00012058 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.67082175 -0.00007367 -0.00012046 0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.62200203 -0.00056930 -0.00076861 0.00000044 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.57805713 0.00146540 0.00209529 0.00000307 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.52832750 -0.00056130 -0.00069097 0.00000039 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.46230195 0.00112002 0.00156134 0.00000175 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41382925 0.00016914 0.00020599 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.19761369 -0.00040489 -0.00043646 0.00000018 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.11970055 0.00014365 0.00010213 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.05388925 0.00072412 0.00025127 0.00000018 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02729387 -0.00021889 -0.00003729 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.04647941 0.00001108 -0.00001224 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.09371856 0.00000951 -0.00000881 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.11272206 -0.00008713 0.00007555 -0.00000001 VJTIP 2 Mu2.0014 In2.009 In1.017 0.15089727 -0.00004855 0.00005689 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16186086 0.00022221 -0.00020839 -0.00000005 VJTIP 2 Mu2.0016 In2.009 In1.017 0.21056574 0.00002392 -0.00001673 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 0.29861233 0.00039348 -0.00052155 -0.00000021 VJTIM 1 Mu1.0001 In1.009 In1.008 0.29167616 0.00008552 -0.00006383 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.007 0.23891160 0.00004334 -0.00007624 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.21530139 0.00001260 -0.00002925 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.34652649 -0.00026437 -0.00028692 0.00000008 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22580162 -0.00004173 -0.00002357 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17621808 0.00000696 0.00002883 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13380754 0.00001547 0.00000845 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08532226 -0.00012497 -0.00007252 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09377705 -0.00002647 0.00000986 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.14112720 0.00019251 -0.00014744 -0.00000003 VJTIM 1 Mu1.0008 In1.010 In1.009 0.14212060 0.00053593 -0.00040489 -0.00000022 VJTIM 1 Mu1.0009 In1.010 In1.009 0.14705915 0.00040997 -0.00033150 -0.00000014 VJTIM 1 Mu1.0001 In1.011 In1.007 0.22549330 -0.00004733 0.00004948 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.20188309 0.00012260 -0.00009837 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.35994479 -0.00022477 -0.00028814 0.00000006 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.23921992 -0.00000663 0.00001573 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.18963637 -0.00003357 -0.00000360 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.14722584 -0.00009352 -0.00005520 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.09874056 0.00021807 0.00015568 0.00000003 VJTIM 1 Mu1.0006 In1.011 In1.009 0.08035875 -0.00024365 0.00012627 -0.00000003 VJTIM 1 Mu1.0007 In1.011 In1.009 0.12770890 -0.00087818 0.00061527 -0.00000054 VJTIM 1 Mu1.0008 In1.011 In1.009 0.12870230 -0.00022775 0.00016710 -0.00000004 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13364085 0.00008026 -0.00006256 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.43631956 0.00031986 0.00033845 0.00000011 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31559469 -0.00000401 0.00002324 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26601114 -0.00004767 -0.00007430 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22360061 -0.00006687 -0.00008107 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17511533 0.00019940 0.00019465 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00398398 0.00022486 -0.00000533 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.05133413 0.00051691 -0.00015273 -0.00000008 VJTIM 1 Mu1.0008 In1.011 In1.010 0.05232753 0.00000820 -0.00000050 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05726608 -0.00017557 0.00006727 -0.00000001 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29517446 -0.00040338 0.00050810 -0.00000020 VJTIM 1 Mu1.0001 In1.012 In1.007 0.15545317 0.00010337 -0.00008373 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27617804 -0.00007803 0.00007042 -0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.008 0.13184296 0.00005407 -0.00000093 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25256783 0.00007259 -0.00006293 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.42998492 -0.00016033 -0.00014303 0.00000002 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30926005 -0.00004226 -0.00000683 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.25967650 0.00002825 0.00003618 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21726597 -0.00002935 -0.00001664 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16878069 0.00023401 0.00020298 0.00000005 VJTIM 1 Mu1.0006 In1.012 In1.009 0.01031862 -0.00010322 0.00000748 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.05766877 -0.00022539 0.00007816 -0.00000002 VJTIM 1 Mu1.0008 In1.012 In1.009 0.05866217 0.00022108 -0.00007447 -0.00000002 VJTIM 1 Mu1.0009 In1.012 In1.009 0.06360072 0.00035924 -0.00013638 -0.00000005 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.50635969 0.00010052 0.00003753 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.38563482 -0.00001163 0.00001523 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.33605127 -0.00003971 -0.00002510 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.29364074 -0.00009584 -0.00011760 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.24515546 0.00009207 0.00012796 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06605615 0.00005220 0.00002591 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.01870600 0.00056035 0.00006279 0.00000004 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.01771260 0.00124879 0.00012865 0.00000016 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.01277405 0.00032997 0.00002567 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22513433 -0.00015462 0.00019940 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.51977798 -0.00019026 -0.00015729 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.39905312 -0.00002055 -0.00001066 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.34946957 0.00008379 0.00007610 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.30705904 -0.00002281 0.00001723 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.25857376 0.00007490 0.00004882 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.07947445 -0.00022928 -0.00010671 0.00000002 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.03212430 -0.00063760 -0.00012216 0.00000008 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.03113090 -0.00091619 -0.00016339 0.00000015 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.02619234 -0.00004333 -0.00000717 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.011 0.21171603 0.00013627 -0.00018315 -0.00000002 VJTIM 1 Mu1.0011 In1.012 In1.011 0.29417442 -0.00051348 0.00070382 -0.00000036 VJTIM 1 Mu1.0001 In1.013 In1.007 0.14463124 -0.00032910 0.00027558 -0.00000009 VJTIM 1 Mu1.0002 In1.013 In1.007 0.26535611 -0.00007218 0.00005292 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 0.12102103 -0.00015146 0.00008307 -0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.008 0.24174590 -0.00005769 0.00006230 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.29132945 0.00020272 -0.00020067 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.44080685 0.00095345 0.00115322 0.00000110 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.32008198 0.00001244 0.00002555 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.27049843 -0.00011184 -0.00014935 0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.22808790 0.00009190 0.00009709 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.17960262 -0.00001139 -0.00003490 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.00050331 0.00012049 0.00000046 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 0.04684684 0.00102388 -0.00029094 -0.00000030 VJTIM 1 Mu1.0008 In1.013 In1.009 0.04784024 0.00036845 -0.00010144 -0.00000004 VJTIM 1 Mu1.0009 In1.013 In1.009 0.05277879 -0.00045628 0.00014610 -0.00000007 VJTIM 1 Mu1.0010 In1.013 In1.009 0.29068716 -0.00007680 0.00006033 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.51718162 -0.00036004 -0.00031318 0.00000011 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.39645675 -0.00001400 -0.00002129 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.34687320 0.00008827 0.00012701 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.30446267 0.00000487 -0.00000615 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.25597739 0.00012799 0.00018283 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.07687808 -0.00004620 -0.00003768 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.02952793 -0.00073154 -0.00012707 0.00000009 VJTIM 1 Mu1.0008 In1.013 In1.010 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0.00007920 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.007 0.11215478 -0.00013924 0.00009381 -0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.007 0.23287965 -0.00002161 0.00001998 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 0.28246320 0.00013286 -0.00013794 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.008 0.08854457 -0.00026845 0.00009508 -0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.008 0.20926944 -0.00003527 0.00004235 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 0.25885299 0.00016838 -0.00016649 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.47328331 0.00061961 0.00063846 0.00000040 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.35255844 0.00009041 0.00010048 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.30297490 -0.00025598 -0.00030073 0.00000008 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.26056436 -0.00001200 0.00005020 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.21207908 0.00025904 0.00024328 0.00000006 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.03297977 -0.00047277 -0.00009053 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.009 0.01437038 -0.00056150 0.00004861 -0.00000003 VJTIM 1 Mu1.0008 In1.014 In1.009 0.01536378 -0.00028209 0.00002280 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 0.02030233 -0.00002421 -0.00000277 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 0.25821070 -0.00046241 0.00063949 -0.00000030 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.54965808 -0.00051892 -0.00054751 0.00000028 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.42893321 -0.00002333 -0.00002045 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.37934966 0.00011598 0.00012859 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.33693913 0.00000367 -0.00003924 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.28845385 -0.00002553 0.00002566 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.10935454 0.00030071 0.00018020 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.06200439 0.00064036 0.00023010 0.00000015 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.06101099 0.00231518 0.00079818 0.00000185 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.05607244 0.00038116 0.00012002 0.00000005 VJTIM 1 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0.00109231 -0.00000057 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.63311651 -0.00054879 -0.00050961 0.00000028 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.51239164 0.00008250 0.00007462 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.46280809 -0.00004811 -0.00005522 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.42039756 -0.00025633 -0.00029707 0.00000008 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.37191228 0.00008459 0.00008796 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.19281297 0.00020955 0.00018409 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.14546282 0.00005844 0.00005037 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.14446942 -0.00014644 -0.00009272 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.13953087 -0.00003533 -0.00003415 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 0.09837751 -0.00064381 0.00039124 -0.00000025 VJTIM 1 Mu1.0011 In1.014 In1.012 0.18083590 0.00097860 -0.00085911 -0.00000084 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.64393844 0.00094274 0.00098149 0.00000093 VJTIM 1 Mu1.0002 In1.014 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VJTIM 1 Mu1.0001 In1.015 In1.008 0.07604948 0.00026343 -0.00007919 -0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.008 0.19677435 0.00009601 -0.00008878 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.008 0.24635790 -0.00022665 0.00021039 -0.00000005 VJTIM 1 Mu1.0004 In1.015 In1.008 0.28876843 0.00001242 -0.00002925 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.48577840 -0.00080168 -0.00086023 0.00000069 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.36505353 -0.00007901 -0.00007064 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.31546998 0.00018532 0.00021499 0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.27305945 -0.00004141 -0.00005573 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.22457417 -0.00003767 -0.00004038 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.04547486 0.00009364 0.00002170 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 0.00187529 -0.00029231 0.00000364 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 0.00286869 0.00032131 -0.00000501 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.00780724 0.00070715 -0.00003325 -0.00000002 VJTIM 1 Mu1.0010 In1.015 In1.009 0.24571562 0.00038914 -0.00047938 -0.00000019 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.56215317 0.00055551 0.00052590 0.00000029 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.44142830 -0.00000106 0.00002330 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.39184475 -0.00014551 -0.00018707 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.34943422 -0.00005547 -0.00003453 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.30094894 -0.00043748 -0.00042373 0.00000019 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.12184963 -0.00004487 -0.00002817 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.07449948 0.00097876 0.00042385 0.00000041 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.07350608 -0.00011801 -0.00002482 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.06856753 0.00048660 0.00019936 0.00000010 VJTIM 1 Mu1.0010 In1.015 In1.010 0.16934085 0.00012621 -0.00014120 -0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 0.25179924 -0.00055482 0.00086351 -0.00000048 VJTIM 1 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In1.013 -0.44371458 0.00018849 0.00021755 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.39522930 -0.00032532 -0.00035400 0.00000012 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.21612999 0.00007289 0.00007950 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.16877984 -0.00016497 -0.00012646 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.16778644 -0.00016284 -0.00009125 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.16284789 0.00057780 0.00051872 0.00000030 VJTIM 1 Mu1.0010 In1.015 In1.013 0.07506049 -0.00016529 0.00007367 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.013 0.15751888 0.00029770 -0.00020463 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.68890999 0.00049894 0.00047599 0.00000024 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.56818512 -0.00016585 -0.00016687 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.51860157 0.00032654 0.00037417 0.00000012 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.47619104 0.00062880 0.00060408 0.00000038 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.42770576 -0.00048583 -0.00053623 0.00000026 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0.00013643 -0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 0.25757897 -0.00005245 0.00006944 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.51696786 -0.00072266 -0.00077270 0.00000056 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.39624299 -0.00003826 -0.00002582 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.34665944 0.00012881 0.00018285 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.30424891 -0.00007294 -0.00007203 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.25576363 0.00000304 0.00000305 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.07666432 -0.00015733 -0.00008225 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.02931417 -0.00075635 -0.00013214 0.00000010 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.02832077 0.00057941 0.00008665 0.00000005 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02338222 0.00040346 0.00005654 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 0.21452616 0.00029283 -0.00037039 -0.00000011 VJTIM 1 Mu1.0011 In1.016 In1.009 0.29698455 -0.00009568 0.00014474 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.59334262 0.00043364 0.00035640 0.00000015 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47261776 0.00000195 0.00002764 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42303421 -0.00010093 -0.00012725 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.38062368 -0.00011364 -0.00013139 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.33213840 0.00068692 0.00072178 0.00000050 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.15303909 0.00008806 0.00009017 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10568894 -0.00036865 -0.00024163 0.00000009 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10469554 -0.00124766 -0.00078301 0.00000098 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.09975698 -0.00124313 -0.00071792 0.00000089 VJTIM 1 Mu1.0010 In1.016 In1.010 0.13815139 -0.00041356 0.00034717 -0.00000014 VJTIM 1 Mu1.0011 In1.016 In1.010 0.22060979 0.00037830 -0.00042445 -0.00000016 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.60676092 -0.00032303 -0.00027342 0.00000009 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48603605 -0.00007859 -0.00008213 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43645251 0.00020845 0.00024089 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39404197 0.00020979 0.00023593 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34555669 -0.00044763 -0.00051127 0.00000023 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16645738 -0.00024646 -0.00020923 0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.11910723 -0.00012552 -0.00005963 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.11811383 0.00142981 0.00091556 0.00000131 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.11317528 0.00087080 0.00056160 0.00000049 VJTIM 1 Mu1.0010 In1.016 In1.011 0.12473309 0.00065359 -0.00048841 -0.00000032 VJTIM 1 Mu1.0011 In1.016 In1.011 0.20719149 -0.00060313 0.00065810 -0.00000040 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.67680105 0.00024623 0.00026379 0.00000006 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55607619 -0.00000580 -0.00000564 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50649264 -0.00002357 -0.00002608 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 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In1.016 In1.015 -0.23900889 -0.00062830 -0.00068725 0.00000043 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.00110052 -0.00051782 -0.00000375 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 0.08135788 0.00012756 -0.00007666 -0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.015 0.29169745 0.00046780 -0.00045995 -0.00000022 VJTIM 1 Mu1.0001 In1.017 In1.007 0.05600689 0.00003806 -0.00001821 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 0.17673176 -0.00002874 0.00002169 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22631530 -0.00001473 0.00001426 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.26872584 0.00005346 -0.00007055 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.03239668 -0.00004644 0.00000889 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15312155 -0.00001004 0.00001244 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20270509 -0.00000484 -0.00000427 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24511563 -0.00000132 0.00002948 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29360091 0.00003960 -0.00003953 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.52943120 -0.00005960 -0.00011947 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.40870633 0.00005126 0.00007200 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.35912279 -0.00009833 -0.00007915 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31671225 -0.00009718 -0.00010842 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26822697 0.00042223 0.00053292 0.00000023 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.08912766 -0.00063351 -0.00029899 0.00000019 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04177751 -0.00114743 -0.00028153 0.00000032 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.04078411 -0.00012522 -0.00003302 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03584556 -0.00016480 -0.00002495 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 0.20206281 -0.00021463 0.00024805 -0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.009 0.28452121 -0.00139408 0.00150524 -0.00000210 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.60580597 -0.00003814 -0.00009894 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 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1 Mu1.0004 In1.017 In1.011 -0.40650532 -0.00004324 -0.00000924 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35802004 -0.00025305 -0.00026082 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.17892073 -0.00034535 -0.00028622 0.00000010 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13157058 -0.00060874 -0.00038266 0.00000023 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.13057718 0.00045645 0.00032924 0.00000015 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12563863 0.00036050 0.00030421 0.00000011 VJTIM 1 Mu1.0010 In1.017 In1.011 0.11226975 0.00014012 -0.00012365 -0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.011 0.19472814 -0.00080854 0.00103117 -0.00000083 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.68926440 -0.00020283 -0.00015309 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.56853953 0.00006823 0.00003202 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.51895599 -0.00001785 -0.00002383 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.47654545 -0.00009934 -0.00011842 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.42806017 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In1.017 In1.013 -0.21243264 0.00007174 -0.00000520 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.21143924 0.00089430 0.00072622 0.00000065 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20650069 -0.00022061 -0.00027286 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.013 0.03140768 0.00009245 -0.00001771 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.11386608 -0.00024050 0.00015035 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.73256279 0.00057884 0.00057438 0.00000033 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.61183792 -0.00020614 -0.00018856 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56225438 0.00012293 0.00014319 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.51984384 -0.00007102 -0.00013266 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.47135856 -0.00002379 0.00008829 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.29225925 -0.00008432 -0.00011499 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24490910 0.00032772 0.00033626 0.00000011 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24391570 0.00220450 0.00214834 0.00000474 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23897715 0.00035338 0.00036806 0.00000013 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.00106878 0.00106290 0.00000723 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.014 0.08138962 -0.00064249 0.00021626 -0.00000014 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29172919 -0.00034074 0.00039016 -0.00000013 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.74505788 -0.00068659 -0.00063301 0.00000043 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62433301 0.00024885 0.00020860 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57474946 -0.00013023 -0.00014980 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.53233893 -0.00011932 -0.00004867 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48385365 -0.00024209 -0.00018929 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30475434 0.00013037 0.00015255 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25740419 -0.00012658 -0.00008530 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25641079 -0.00048398 -0.00035861 0.00000017 VJTIM 1 Mu1.0009 In1.017 In1.015 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VJTIM 1 Mu1.0010 In1.017 In1.016 -0.04475332 -0.00114579 -0.00032787 0.00000038 VJTIM 1 Mu1.0011 In1.017 In1.016 0.03770507 0.00075797 -0.00016216 -0.00000012 VJTIM 1 Mu1.0012 In1.017 In1.016 0.24804464 0.00055578 -0.00054719 -0.00000030 VJTIM 1 Mu1.0013 In1.017 In1.016 0.29651605 0.00117914 -0.00130423 -0.00000154 VJTIM 1 Mu1.0001 In2.004 In2.003 0.21981941 0.00046986 -0.00046796 -0.00000022 VJTIM 1 Mu1.0001 In2.005 In2.003 0.14692000 -0.00060249 0.00046750 -0.00000028 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26764486 -0.00002575 0.00002858 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.47810508 0.00413739 0.00463280 0.00001917 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35738022 0.00013285 0.00014258 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30779667 0.00003206 0.00008194 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26538614 -0.00001114 -0.00000884 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21690085 0.00002374 0.00004917 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03780155 0.00004000 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1 Mu1.0008 In2.006 In2.005 -0.11394161 -0.00007431 -0.00004432 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.10900306 -0.00006360 -0.00003587 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 0.12890531 -0.00030093 0.00015523 -0.00000005 VJTIM 1 Mu1.0011 In2.006 In2.005 0.21136371 0.00004249 -0.00001855 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.08930902 -0.00023054 0.00013401 -0.00000003 VJTIM 1 Mu1.0002 In2.007 In2.003 0.21003389 0.00009260 -0.00008670 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.25961744 -0.00025604 0.00026857 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.53571606 -0.00042963 -0.00047530 0.00000020 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41499119 0.00000442 -0.00006818 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36540764 0.00009302 0.00026597 0.00000002 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32299711 -0.00007715 -0.00009160 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27451183 0.00041950 0.00048193 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09541252 -0.00006119 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In2.005 -0.11996838 0.00014662 0.00008834 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.11502983 0.00074736 0.00047806 0.00000036 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12287854 -0.00014976 0.00005341 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.20533694 0.00002781 -0.00005558 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.66019967 0.00547167 0.00554184 0.00003032 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.53947481 0.00043561 0.00057192 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.48989126 -0.00013654 -0.00030953 0.00000004 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44748073 0.00037437 0.00041234 0.00000015 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39899545 -0.00011151 -0.00012941 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.21989614 0.00002906 -0.00000760 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17254599 0.00042246 0.00031929 0.00000013 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.17155259 0.00038453 0.00030100 0.00000012 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16661403 0.00124420 0.00105920 0.00000132 VJTIM 1 Mu1.0010 In2.007 In2.006 0.07129434 0.00018661 -0.00012215 -0.00000002 VJTIM 1 Mu1.0011 In2.007 In2.006 0.15375274 -0.00136946 0.00105108 -0.00000144 VJTIM 1 Mu1.0001 In2.008 In2.003 0.05077659 -0.00064913 0.00019458 -0.00000013 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17150146 -0.00004524 0.00003917 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.22108500 0.00001342 -0.00002292 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26349554 0.00000367 0.00000115 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.57424849 0.00334037 0.00366268 0.00001223 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45352362 0.00008009 0.00011634 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40394007 0.00016711 0.00015251 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.36152954 -0.00000840 0.00000325 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31304426 -0.00004182 -0.00005076 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13394495 0.00028047 0.00016466 0.00000005 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08659480 0.00047084 0.00024387 0.00000011 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08560140 -0.00009322 -0.00003716 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.08066285 0.00048196 0.00015087 0.00000007 VJTIM 1 Mu1.0010 In2.008 In2.004 0.15724552 -0.00022542 0.00013077 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.23970392 0.00013491 -0.00009666 -0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.64714790 0.00274321 0.00277999 0.00000763 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52642304 0.00007724 0.00004456 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47683949 0.00004970 0.00012779 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43442896 -0.00000480 -0.00001701 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38594367 0.00000334 -0.00000741 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20684437 0.00010240 0.00006970 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.15949422 -0.00001538 0.00006530 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.15850082 -0.00002249 -0.00001547 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.005 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Mu1.0011 In2.008 In2.006 0.11522030 -0.00004887 0.00003960 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.70475888 -0.00260675 -0.00261469 0.00000682 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58403401 -0.00029311 -0.00036202 0.00000011 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53445046 -0.00005118 0.00014301 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49203993 -0.00015935 -0.00012409 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44355465 -0.00011153 -0.00013753 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26445534 -0.00021864 -0.00017474 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.21710519 -0.00222389 -0.00205316 0.00000457 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.21611179 -0.00021968 -0.00019265 0.00000004 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.21117324 -0.00277465 -0.00249542 0.00000692 VJTIM 1 Mu1.0010 In2.008 In2.007 0.02673513 0.00004755 0.00000090 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.10919353 0.00035258 -0.00020849 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.003 0.03049561 0.00079641 -0.00013539 -0.00000011 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15122048 0.00008557 -0.00006265 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20080402 -0.00028014 0.00023596 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24321455 -0.00001211 0.00001607 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29169984 0.00031862 -0.00032233 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.59452947 -0.00291442 -0.00297725 0.00000868 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47380460 -0.00017733 -0.00019079 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42422106 0.00048997 0.00053032 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38181052 0.00016745 0.00016578 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33332524 -0.00055158 -0.00061892 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15422594 0.00064254 0.00046014 0.00000030 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.10687579 0.00064880 0.00034981 0.00000023 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.10588238 0.00085845 0.00045025 0.00000039 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.10094383 0.00098962 0.00050469 0.00000050 VJTIM 1 Mu1.0010 In2.009 In2.004 0.13696454 0.00006510 -0.00004949 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.21942294 0.00196809 -0.00187263 -0.00000369 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.66742889 -0.00137647 -0.00133395 0.00000184 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54670402 0.00002114 0.00000248 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49712047 -0.00001112 -0.00001893 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45470994 -0.00010571 -0.00006895 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40622466 0.00000035 0.00000646 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22712535 -0.00011882 -0.00012573 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.17977520 -0.00002752 -0.00003032 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.17878180 -0.00002364 -0.00002132 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17384325 0.00009373 0.00007840 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06406513 0.00007020 -0.00002468 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.14652352 -0.00028851 0.00024265 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.71901309 -0.00246297 -0.00230532 0.00000568 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59828822 0.00018616 0.00019917 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54870467 -0.00036092 -0.00039852 0.00000014 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50629414 -0.00070356 -0.00073475 0.00000052 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45780886 0.00022467 0.00027420 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27870955 0.00069684 0.00070879 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23135940 -0.00039953 -0.00036179 0.00000014 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.23036600 -0.00057739 -0.00053628 0.00000031 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22542745 -0.00046858 -0.00044008 0.00000021 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01248093 -0.00071928 0.00005401 -0.00000004 VJTIM 1 Mu1.0011 In2.009 In2.006 0.09493932 0.00206665 -0.00104064 -0.00000215 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.72503986 0.00203484 0.00191077 0.00000389 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60431499 -0.00029082 -0.00025224 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55473145 0.00048634 0.00045785 0.00000022 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51232091 0.00082874 0.00080908 0.00000067 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46383563 -0.00032548 -0.00038461 0.00000013 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28473632 -0.00034304 -0.00034535 0.00000012 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.23738617 0.00104908 0.00096685 0.00000101 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.23639277 0.00080167 0.00074688 0.00000060 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.23145422 0.00121798 0.00112949 0.00000138 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00645415 0.00063726 -0.00002286 -0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.007 0.08891255 -0.00119008 0.00056702 -0.00000067 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29925212 -0.00089091 0.00101224 -0.00000090 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.76357229 -0.00064611 -0.00058407 0.00000038 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64284742 0.00009165 0.00002988 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59326388 0.00009072 0.00014108 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.55085334 -0.00019959 -0.00016488 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50236806 -0.00011448 -0.00012043 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32326876 0.00016776 0.00016562 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27591861 -0.00038970 -0.00036100 0.00000014 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27492520 0.00003040 0.00003905 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.26998665 -0.00037707 -0.00035567 0.00000013 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.03207828 -0.00012122 -0.00002531 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.05038012 0.00047838 -0.00012979 -0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.008 0.26071969 0.00039790 -0.00042732 -0.00000017 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10313831 0.10487754 -0.02566993 -0.00269220 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95465171 0.14629408 -0.02984817 -0.00436661 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33545353 -0.18202950 0.04221868 -0.00768505 VJTIM 2 Mu2.0008 In2.002 In1.005 4.16202981 -0.11074488 0.02678901 -0.00296675 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20786791 -0.11636845 0.02784063 -0.00323977 VJTIM 2 Mu2.0001 In2.003 In1.009 0.17479213 -0.00012656 0.00013054 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.09841736 -0.00007890 0.00005865 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 0.08499906 -0.00005493 0.00002779 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.01495893 0.00008213 -0.00000802 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24746022 0.00004658 -0.00004050 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.25211061 0.00030878 -0.00029449 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29596961 -0.00003221 0.00002529 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.00413700 0.00009966 -0.00000297 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23663829 -0.00014347 0.00012939 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.24128868 -0.00011764 0.00001014 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28514768 0.00013682 -0.00014423 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.02833946 -0.00003277 -0.00000244 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20416183 -0.00005387 0.00005488 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.20881222 0.00179772 -0.00173518 -0.00000312 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25267121 0.00012084 -0.00011753 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29773876 -0.00033288 0.00035239 -0.00000012 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.04083455 0.00003408 0.00000496 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19166674 0.00011923 -0.00010517 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 0.19631713 -0.00069019 0.00068806 -0.00000047 VJTIM 2 Mu2.0004 In2.003 In1.015 0.24017613 -0.00016117 0.00015050 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28524367 -0.00002268 0.00001596 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.07202400 -0.00008626 -0.00004717 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.16047728 0.00003376 -0.00002566 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.16512768 0.00011859 -0.00011933 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 0.20898667 -0.00005857 0.00003842 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25405421 0.00002074 -0.00002362 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.08448735 -0.00010456 -0.00005279 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.017 0.14801394 0.00002068 -0.00001189 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 0.15266433 0.00157610 -0.00124471 -0.00000196 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19652332 -0.00006109 0.00006326 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24159087 -0.00017720 0.00018305 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.017 0.29124082 0.00013327 -0.00013645 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.13520514 -0.00011224 0.00004252 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 0.11159493 -0.00000419 0.00003644 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.45023295 0.00057721 0.00054631 0.00000032 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21773166 -0.00000691 -0.00000844 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.21308127 -0.00176358 -0.00171190 0.00000302 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16922228 0.00006404 0.00006029 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12415473 0.00004890 0.00004268 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07450478 0.00017128 0.00008800 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09961036 -0.00002315 0.00001831 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10552346 -0.00005606 0.00002958 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14807846 0.00035804 -0.00030424 -0.00000011 VJTIM 2 Mu2.0010 In2.004 In1.009 0.15290523 0.00051266 -0.00042864 -0.00000022 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15399726 0.00038684 -0.00031316 -0.00000012 VJTIM 2 Mu2.0012 In2.004 In1.009 0.20139943 -0.00018882 0.00018224 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52660772 -0.00011987 -0.00021969 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29410643 0.00005039 0.00003741 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.28945604 0.00156174 0.00192614 0.00000301 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24559704 0.00012216 0.00008637 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20052950 -0.00004511 -0.00004869 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15087955 0.00012572 0.00007242 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.02323559 -0.00000373 0.00000195 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.02914869 -0.00038111 0.00006685 -0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.010 0.07170369 -0.00014368 0.00003010 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 0.07653046 -0.00029552 0.00012085 -0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.010 0.07762249 0.00084497 -0.00032691 -0.00000028 VJTIM 2 Mu2.0012 In2.004 In1.010 0.12502467 -0.00300205 0.00205042 -0.00000616 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.54002601 0.00073715 0.00079912 0.00000059 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30752473 -0.00003505 -0.00005840 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.30287433 -0.00376233 -0.00433102 0.00001629 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25901534 0.00000770 0.00006427 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21394780 0.00011327 0.00015111 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16429785 -0.00017236 -0.00012947 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.00981729 0.00019406 -0.00001142 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01573039 0.00011469 -0.00001147 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05828539 -0.00059013 0.00020814 -0.00000012 VJTIM 2 Mu2.0010 In2.004 In1.011 0.06311217 -0.00008573 0.00002001 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06420420 -0.00033337 0.00008765 -0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.011 0.11160637 0.00202013 -0.00125398 -0.00000253 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.61006615 0.00010800 0.00003249 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37756486 -0.00000067 -0.00000180 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.37291447 -0.00140214 -0.00142446 0.00000200 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32905547 0.00012153 0.00010047 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28398793 0.00004394 0.00006762 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23433798 -0.00041503 -0.00039009 0.00000016 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.06022284 0.00002246 0.00001068 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05430974 -0.00018724 -0.00005350 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01175474 -0.00072503 -0.00004973 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.00692796 0.00011637 0.00000307 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00583593 0.00004683 0.00000057 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 0.04156624 -0.00070261 0.00017343 -0.00000012 VJTIM 2 Mu2.0013 In2.004 In1.012 0.24144726 -0.00024308 0.00036183 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.62088808 -0.00031817 -0.00036236 0.00000012 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38838679 -0.00002529 0.00002897 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.38373640 0.00102741 0.00111312 0.00000114 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.33987740 -0.00007531 -0.00016006 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29480986 -0.00001886 -0.00002382 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24515991 0.00013376 0.00014290 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07104477 -0.00031438 -0.00014575 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06513167 -0.00016117 -0.00002906 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02257667 0.00093422 0.00013180 0.00000012 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.01774989 0.00244850 0.00024624 0.00000060 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01665786 0.00027218 0.00001969 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.013 0.03074431 -0.00200841 0.00036841 -0.00000074 VJTIM 2 Mu2.0013 In2.004 In1.013 0.23062533 -0.00100778 0.00091277 -0.00000092 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.65336454 0.00153715 0.00150362 0.00000231 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42086325 -0.00013846 -0.00007187 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.41621286 -0.00719570 -0.00815613 0.00005869 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37235386 -0.00022144 -0.00028787 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32728632 0.00021623 0.00029454 0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27763637 -0.00061516 -0.00060574 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10352123 -0.00025406 -0.00013384 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09760813 0.00036457 0.00021410 0.00000008 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05505313 -0.00090312 -0.00027295 0.00000025 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.05022636 0.00251223 0.00069043 0.00000173 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04913433 -0.00022800 -0.00007855 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.00173215 -0.00139713 -0.00001407 0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.014 0.19814887 -0.00045074 0.00019092 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.66585963 -0.00065344 -0.00068266 0.00000045 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43335834 0.00009087 0.00004098 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.42870795 0.00273993 0.00329416 0.00000903 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38484895 0.00025799 0.00028039 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.33978141 -0.00014562 -0.00016131 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.29013146 -0.00040418 -0.00039975 0.00000016 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11601632 0.00039972 0.00023243 0.00000009 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.11010322 -0.00027269 -0.00016092 0.00000004 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06754822 -0.00082924 -0.00034020 0.00000028 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06272144 -0.00265474 -0.00093116 0.00000247 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.06162941 -0.00040133 -0.00015481 0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01422724 -0.00080673 -0.00006391 0.00000005 VJTIM 2 Mu2.0013 In2.004 In1.015 0.18565378 0.00056820 -0.00032684 -0.00000019 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.69704908 0.00026369 0.00014403 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46454780 0.00006461 0.00002581 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.45989740 -0.00097204 -0.00098716 0.00000096 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41603841 0.00023416 0.00019951 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.37097087 0.00008687 0.00009628 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.32132092 0.00068817 0.00066306 0.00000046 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14720578 0.00042787 0.00029571 0.00000013 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.14129268 -0.00036876 -0.00026335 0.00000010 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.09873768 0.00044619 0.00026556 0.00000012 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09391090 0.00030274 0.00024636 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09281887 0.00126868 0.00065443 0.00000083 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04541670 -0.00224566 -0.00055864 0.00000125 VJTIM 2 Mu2.0013 In2.004 In1.016 0.15446432 0.00027503 -0.00010849 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.27649227 -0.00255135 0.00358470 -0.00000915 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.70951243 0.00153840 0.00139603 0.00000215 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47701114 -0.00005408 -0.00008178 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.47236075 -0.00700475 -0.00792572 0.00005552 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42850176 -0.00006887 0.00002917 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38343421 0.00023169 0.00033726 0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33378426 0.00002869 0.00005982 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.15966912 0.00003888 0.00004815 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15375603 -0.00000902 -0.00001981 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11120102 -0.00070482 -0.00039512 0.00000028 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.10637425 0.00073100 0.00043872 0.00000032 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10528222 0.00052143 0.00038420 0.00000020 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.05788005 0.00301866 0.00095768 0.00000289 VJTIM 2 Mu2.0013 In2.004 In1.017 0.14200097 -0.00022327 0.00020792 -0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.017 0.26402893 -0.00117704 0.00164347 -0.00000193 VJTIM 2 Mu2.0001 In2.005 In1.007 0.06230573 0.00011673 -0.00003802 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29480701 -0.00005568 0.00005567 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.29945741 0.00002373 0.00016202 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.03869552 -0.00002593 -0.00000399 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.27119680 0.00005045 -0.00004200 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.27584720 0.00003151 -0.00014815 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.52313236 -0.00033997 -0.00046503 0.00000016 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29063108 0.00004375 0.00004749 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.28598068 -0.00139947 -0.00144886 0.00000203 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24212169 -0.00009411 -0.00011964 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19705415 0.00005703 0.00002876 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14740420 0.00004356 0.00003880 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02671094 0.00014537 -0.00002294 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03262404 -0.00005061 0.00000974 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07517904 -0.00015581 0.00005334 -0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.009 0.08000582 -0.00021634 0.00009391 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.08109785 -0.00033208 0.00015697 -0.00000005 VJTIM 2 Mu2.0012 In2.005 In1.009 0.12850002 0.00003050 -0.00002091 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59950713 0.00005851 0.00005948 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36700584 0.00006274 0.00009292 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.36235545 0.00132975 0.00164015 0.00000218 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.31849646 -0.00017896 -0.00018610 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27342891 -0.00003239 -0.00004863 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22377897 -0.00001936 -0.00003235 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.04966383 0.00004042 0.00000989 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.04375073 0.00022805 0.00005946 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.00119573 -0.00068413 -0.00000409 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 0.00363105 0.00007987 -0.00000156 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 0.00472308 -0.00095677 0.00002838 -0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.010 0.05212525 0.00027298 -0.00007782 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.010 0.25200627 -0.00079013 0.00117404 -0.00000093 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.61292543 -0.00043812 -0.00048756 0.00000021 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.38042414 -0.00000300 0.00001254 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37577375 -0.00261087 -0.00301594 0.00000787 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33191476 0.00004188 0.00002063 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28684721 0.00005420 0.00002463 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23719726 0.00006201 0.00008405 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06308212 -0.00013733 -0.00005131 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.05716903 -0.00008509 -0.00002791 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01461402 0.00036507 0.00002828 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.00978725 -0.00020733 -0.00001092 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.00869522 0.00047653 0.00002655 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.011 0.03870695 -0.00017062 0.00003622 -0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.011 0.23858797 0.00043220 -0.00060832 -0.00000026 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.68296556 0.00031297 0.00023362 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.45046427 0.00002945 0.00003856 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44581388 -0.00083277 -0.00096487 0.00000080 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40195489 -0.00010494 -0.00012161 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35688734 0.00003273 0.00000285 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30723740 0.00001759 0.00001427 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13312225 0.00014634 0.00006627 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.12720916 0.00021535 0.00015166 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.08465416 -0.00022345 -0.00008871 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.07982738 0.00001083 0.00000805 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.07873535 -0.00028734 -0.00012905 0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.03133318 0.00010354 0.00001802 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.16854784 0.00037165 -0.00030087 -0.00000011 VJTIM 2 Mu2.0014 In2.005 In1.012 0.29057579 -0.00073357 0.00112199 -0.00000082 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.69378749 0.00054653 0.00048021 0.00000026 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46128620 -0.00002061 -0.00005678 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45663581 0.00061118 0.00093481 0.00000057 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41277682 -0.00011595 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In1.014 -0.48911227 -0.00524210 -0.00592852 0.00003108 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44525328 -0.00000298 0.00002157 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.40018573 0.00018541 0.00016854 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.35053579 0.00004233 0.00004714 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.17642065 0.00014982 0.00010811 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.17050755 0.00033256 0.00028861 0.00000010 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.12795255 0.00001012 0.00004801 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.12312577 -0.00009328 -0.00005922 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.12203374 -0.00050722 -0.00034171 0.00000017 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.07463157 0.00004234 0.00001681 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.12524945 0.00004762 -0.00001823 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.24727740 0.00092557 -0.00130018 -0.00000120 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.73875904 0.00054740 0.00045101 0.00000025 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50625775 0.00011748 0.00016512 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.50160736 0.00231614 0.00265523 0.00000615 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45774837 -0.00004614 -0.00005788 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41268082 0.00003351 0.00000715 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36303088 0.00003154 0.00006786 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.18891573 -0.00022227 -0.00018237 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18300264 -0.00006550 -0.00006206 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.14044763 0.00002936 0.00004546 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.13562086 0.00001220 0.00001869 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13452883 -0.00017929 -0.00012732 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.08712666 0.00001889 0.00000862 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.11275436 -0.00008579 0.00006998 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 0.23478232 -0.00093169 0.00129206 -0.00000120 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.76994850 0.00010665 -0.00006452 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53744721 0.00010779 0.00011896 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.53279682 -0.00078895 -0.00096683 0.00000076 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48893783 0.00003490 0.00008661 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44387028 -0.00013160 -0.00013364 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39422033 0.00000198 0.00001385 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22010519 -0.00031366 -0.00028201 0.00000009 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21419209 0.00015949 0.00015418 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17163709 -0.00013215 -0.00006545 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.16681032 -0.00020781 -0.00017312 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16571829 -0.00065398 -0.00055303 0.00000036 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.11831612 0.00002479 0.00001483 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.08156490 -0.00035785 0.00024754 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.20359286 -0.00205611 0.00266281 -0.00000548 VJTIM 2 Mu2.0015 In2.005 In1.016 0.28960900 0.00067006 -0.00108030 -0.00000072 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.78241184 -0.00084865 -0.00082251 0.00000070 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.54991056 -0.00000958 -0.00000034 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.54526016 -0.00555155 -0.00625600 0.00003473 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50140117 -0.00007534 -0.00015845 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45633363 0.00005646 0.00003173 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40668368 0.00002871 0.00002775 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23256854 -0.00005579 -0.00007161 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22665544 -0.00005950 -0.00004685 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18410044 -0.00002385 -0.00005720 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.17927366 -0.00018080 -0.00015405 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17818163 0.00055485 0.00047884 0.00000027 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.13077946 -0.00008198 -0.00005493 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 0.06910156 -0.00010322 0.00007387 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.19112951 -0.00085899 0.00110540 -0.00000095 VJTIM 2 Mu2.0015 In2.005 In1.017 0.27714566 -0.00013467 0.00015402 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.007 0.01072153 0.00005185 0.00000506 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24322281 -0.00003284 0.00002853 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.24787321 0.00028382 -0.00025817 -0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29173220 0.00022506 -0.00023415 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.01288868 0.00009335 0.00001904 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.21961260 0.00017503 -0.00012968 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 0.22426300 0.00045399 -0.00058419 -0.00000027 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26812199 -0.00017397 0.00017437 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57471656 -0.00080390 -0.00084106 0.00000068 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34221528 0.00011442 0.00009481 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.33756488 -0.00165862 -0.00200023 0.00000332 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29370589 -0.00025539 -0.00027726 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24863835 0.00009322 0.00009790 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19898840 -0.00014395 -0.00019428 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02487326 0.00045027 0.00006770 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01896016 -0.00022461 -0.00002616 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02359484 -0.00125129 0.00017569 -0.00000022 VJTIM 2 Mu2.0010 In2.006 In1.009 0.02842162 -0.00066879 0.00010781 -0.00000007 VJTIM 2 Mu2.0011 In2.006 In1.009 0.02951365 -0.00017487 0.00002376 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 0.07691582 0.00003679 -0.00001789 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.27679684 -0.00030812 0.00052124 -0.00000016 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.65109133 0.00086322 0.00091692 0.00000079 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41859005 0.00009412 0.00012349 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.41393965 0.00158598 0.00185949 0.00000295 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.37008066 -0.00037405 -0.00034847 0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32501312 0.00000053 -0.00002404 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27536317 -0.00001740 0.00000794 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10124803 0.00029436 0.00016013 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09533493 0.00050186 0.00025482 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05277993 -0.00085429 -0.00023953 0.00000020 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.04795315 0.00039180 0.00010328 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04686112 -0.00090608 -0.00025276 0.00000023 VJTIM 2 Mu2.0012 In2.006 In1.010 0.00054105 0.00099856 -0.00000321 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 0.20042207 -0.00214110 0.00250188 -0.00000536 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.66450963 -0.00141218 -0.00145358 0.00000205 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43200834 0.00005992 0.00007594 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.42735795 -0.00264573 -0.00319369 0.00000845 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38349896 0.00002270 -0.00003298 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33843141 0.00005596 0.00005159 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28878147 0.00000209 -0.00004429 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11466632 -0.00012653 -0.00008541 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.10875323 -0.00036695 -0.00020918 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06619822 -0.00002008 -0.00001619 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.06137145 -0.00057539 -0.00018874 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.06027942 0.00052554 0.00019631 0.00000010 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.01287725 -0.00067449 -0.00005162 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.011 0.18700377 0.00130112 -0.00144576 -0.00000188 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.73454976 -0.00036400 -0.00029136 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50204848 0.00010846 0.00008210 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.49739808 -0.00067028 -0.00067283 0.00000045 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45353909 -0.00028148 -0.00027297 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40847155 -0.00014691 -0.00015619 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35882160 0.00018642 0.00021149 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18470646 0.00004390 0.00002453 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.17879336 0.00035276 0.00027857 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13623836 -0.00030172 -0.00018611 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.13141158 -0.00006713 -0.00002288 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.13031955 -0.00025307 -0.00016227 0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.08291738 0.00026846 0.00012716 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.012 0.11696364 0.00166973 -0.00091892 -0.00000153 VJTIM 2 Mu2.0014 In2.006 In1.012 0.23899159 0.00015015 0.00000111 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.74537169 0.00020773 0.00023674 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51287041 -0.00012802 -0.00021606 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.50822001 0.00028065 0.00018433 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46436102 -0.00016299 -0.00007166 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41929348 -0.00000466 -0.00004544 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36964353 0.00000896 0.00002927 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19552839 0.00052260 0.00046272 0.00000024 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.18961529 0.00023598 0.00019421 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.14706029 -0.00086000 -0.00063667 0.00000055 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.14223351 -0.00049854 -0.00036902 0.00000018 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.14114148 -0.00048531 -0.00035673 0.00000017 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.09373931 0.00059566 0.00031680 0.00000019 VJTIM 2 Mu2.0013 In2.006 In1.013 0.10614171 0.00090808 -0.00044418 -0.00000040 VJTIM 2 Mu2.0014 In2.006 In1.013 0.22816966 0.00033340 -0.00029647 -0.00000010 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.77784815 -0.00363541 -0.00307011 0.00001116 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54534687 -0.00026230 -0.00036788 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.54069647 -0.00492525 -0.00521114 0.00002567 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49683748 0.00014540 0.00024059 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45176994 0.00006344 0.00007078 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40211999 0.00044906 0.00047141 0.00000021 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.22800485 -0.00090062 -0.00080965 0.00000073 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22209175 -0.00008289 0.00003065 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.17953675 -0.00027319 -0.00016176 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17470997 -0.00104993 -0.00089545 0.00000094 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17361794 0.00004224 0.00005232 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.12621577 0.00013429 0.00009951 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.014 0.07366525 -0.00144813 0.00063378 -0.00000092 VJTIM 2 Mu2.0014 In2.006 In1.014 0.19569320 0.00080268 -0.00088250 -0.00000071 VJTIM 2 Mu2.0015 In2.006 In1.014 0.28170935 -0.00084698 0.00078188 -0.00000066 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.79034324 0.00179997 0.00156168 0.00000281 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55784195 0.00027824 0.00032410 0.00000009 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.55319156 0.00198091 0.00219853 0.00000436 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.50933257 -0.00026454 -0.00027281 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46426502 -0.00005154 -0.00006168 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41461508 -0.00009182 -0.00011973 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24049993 0.00053370 0.00045956 0.00000025 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23458684 -0.00006276 -0.00009163 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19203184 -0.00038131 -0.00033039 0.00000013 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.18720506 0.00056631 0.00052425 0.00000030 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18611303 0.00001589 0.00005978 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.13871086 0.00023486 0.00016059 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.015 0.06117016 0.00137123 -0.00046935 -0.00000064 VJTIM 2 Mu2.0014 In2.006 In1.015 0.18319811 -0.00056799 0.00064254 -0.00000036 VJTIM 2 Mu2.0015 In2.006 In1.015 0.26921426 0.00041310 -0.00043646 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.82153270 -0.00009294 -0.00014609 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.58903141 0.00018986 0.00018857 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.58438102 0.00001708 -0.00007929 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.54052203 0.00001611 0.00009257 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49545448 -0.00004738 -0.00004055 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44580453 -0.00029883 -0.00035274 0.00000011 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27168939 0.00028466 0.00025049 0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26577630 -0.00009169 -0.00007306 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22322129 -0.00040836 -0.00037989 0.00000016 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.21839452 -0.00011556 -0.00019148 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21730249 -0.00055477 -0.00055831 0.00000031 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.16990032 0.00050543 0.00041561 0.00000021 VJTIM 2 Mu2.0013 In2.006 In1.016 0.02998070 0.00082649 -0.00008821 -0.00000007 VJTIM 2 Mu2.0014 In2.006 In1.016 0.15200866 -0.00104830 0.00111726 -0.00000117 VJTIM 2 Mu2.0015 In2.006 In1.016 0.23802480 0.00032935 -0.00055494 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.83399604 -0.00319322 -0.00273526 0.00000873 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.60149476 0.00003087 0.00005010 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.59684436 -0.00420608 -0.00451869 0.00001901 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55298537 -0.00022301 -0.00035645 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50791783 0.00015336 0.00011965 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.45826788 0.00010781 0.00006308 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28415274 -0.00048723 -0.00049012 0.00000024 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27823964 0.00009274 0.00012039 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23568464 0.00009290 0.00002512 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.23085786 -0.00058940 -0.00056752 0.00000033 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22976583 0.00008792 0.00005219 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18236366 -0.00073219 -0.00063893 0.00000047 VJTIM 2 Mu2.0013 In2.006 In1.017 0.01751736 -0.00012052 0.00002910 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 0.13954531 -0.00023501 0.00028716 -0.00000007 VJTIM 2 Mu2.0015 In2.006 In1.017 0.22556146 -0.00040186 0.00036542 -0.00000015 VJTIM 2 Mu2.0001 In2.007 In1.007 0.00469475 0.00020366 -0.00000373 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23719604 -0.00013839 0.00012379 -0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 0.24184643 -0.00058406 0.00052753 -0.00000031 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28570543 0.00038976 -0.00040396 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.01891546 -0.00003946 0.00000380 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21358583 0.00003198 -0.00005136 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.21823622 -0.00077393 0.00081083 -0.00000063 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26209522 -0.00010418 0.00011421 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.58074334 -0.00086466 -0.00080025 0.00000069 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34824205 0.00005667 0.00008742 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.34359166 0.00312111 0.00345824 0.00001079 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.29973267 -0.00045011 -0.00052936 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25466512 -0.00020175 -0.00028092 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20501517 0.00057449 0.00062547 0.00000036 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03090003 0.00003460 0.00000304 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02498693 0.00011743 0.00002012 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01756807 0.00047447 -0.00005241 -0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.009 0.02239484 0.00026918 -0.00003757 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02348687 -0.00076255 0.00010323 -0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.009 0.07088904 -0.00004221 0.00002592 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.27077006 -0.00147100 0.00160487 -0.00000236 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65711811 -0.00004977 0.00003396 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42461682 0.00015733 0.00020154 0.00000003 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.41996643 -0.00245708 -0.00286924 0.00000705 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37610743 -0.00066945 -0.00073055 0.00000049 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33103989 0.00005241 0.00011559 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28138994 -0.00006814 -0.00012201 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.10727480 0.00003054 0.00004037 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.10136170 0.00023140 0.00013966 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.05880670 -0.00278489 -0.00091709 0.00000255 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.05397993 -0.00023696 -0.00005872 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.05288789 -0.00296813 -0.00085901 0.00000255 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.00548572 -0.00258239 -0.00008457 0.00000022 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19439530 -0.00100559 0.00119106 -0.00000120 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.67053640 -0.00057914 -0.00058904 0.00000034 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43803512 0.00006499 0.00005467 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.43338472 0.00298032 0.00351190 0.00001047 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.38952573 0.00010583 0.00009763 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34445819 -0.00034541 -0.00046246 0.00000016 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29480824 0.00036405 0.00048762 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.12069310 -0.00007555 -0.00006946 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11478000 -0.00010406 -0.00008582 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.07222500 0.00167436 0.00067754 0.00000113 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.06739822 -0.00017740 -0.00007312 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.06630619 0.00158084 0.00057552 0.00000091 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.01890402 0.00186346 0.00020822 0.00000039 VJTIM 2 Mu2.0013 In2.007 In1.011 0.18097700 0.00096450 -0.00102131 -0.00000099 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.74057654 0.00015203 0.00021365 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50807525 0.00007617 0.00010586 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.50342486 0.00004269 0.00001026 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.45956586 -0.00037032 -0.00042152 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41449832 0.00008873 0.00005631 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36484837 -0.00039493 -0.00040977 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.19073323 0.00055913 0.00046843 0.00000026 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18482013 0.00075437 0.00060652 0.00000046 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14226513 -0.00117753 -0.00085205 0.00000100 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.13743835 0.00028592 0.00018252 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13634632 -0.00112560 -0.00077385 0.00000087 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.08894415 -0.00047952 -0.00024936 0.00000012 VJTIM 2 Mu2.0013 In2.007 In1.012 0.11093687 0.00248553 -0.00149665 -0.00000372 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23296482 0.00085828 -0.00111636 -0.00000096 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.75139847 0.00089341 0.00080913 0.00000072 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.51889718 0.00009902 0.00007865 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.51424679 0.00085340 0.00089646 0.00000077 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.47038779 -0.00057190 -0.00061687 0.00000035 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42532025 -0.00012159 -0.00009334 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37567030 -0.00029853 -0.00036360 0.00000011 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20155516 0.00151451 0.00132269 0.00000200 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19564206 0.00184693 0.00155359 0.00000287 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15308706 -0.00136496 -0.00101341 0.00000138 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.14826028 0.00227843 0.00169650 0.00000387 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.14716825 -0.00239722 -0.00174674 0.00000419 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.09976608 -0.00176644 -0.00098408 0.00000174 VJTIM 2 Mu2.0013 In2.007 In1.013 0.10011494 0.00162718 -0.00086330 -0.00000140 VJTIM 2 Mu2.0014 In2.007 In1.013 0.22214289 0.00026220 -0.00023002 -0.00000006 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.78387493 -0.00007860 -0.00021163 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55137364 -0.00008452 -0.00013290 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.54672325 0.00464832 0.00514996 0.00002394 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50286425 -0.00040365 -0.00041609 0.00000017 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45779671 -0.00032714 -0.00041885 0.00000014 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40814676 -0.00057764 -0.00051871 0.00000030 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23403162 0.00198826 0.00189417 0.00000377 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.22811852 0.00191044 0.00178702 0.00000341 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18556352 -0.00167713 -0.00146126 0.00000245 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.18073675 0.00260090 0.00216452 0.00000563 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.17964471 -0.00172824 -0.00141774 0.00000245 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.13224254 -0.00139940 -0.00093919 0.00000131 VJTIM 2 Mu2.0013 In2.007 In1.014 0.06763848 -0.00041396 0.00019809 -0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.014 0.18966643 -0.00099173 0.00114693 -0.00000114 VJTIM 2 Mu2.0015 In2.007 In1.014 0.27568258 0.00062687 -0.00037639 -0.00000024 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.79637002 -0.00024433 -0.00007445 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56386873 0.00018391 0.00017162 0.00000003 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.55921833 -0.00236543 -0.00271084 0.00000641 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51535934 -0.00004779 -0.00006713 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.47029180 0.00061828 0.00064351 0.00000040 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42064185 0.00007751 0.00014623 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24652671 -0.00100068 -0.00095660 0.00000096 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.24061361 -0.00080744 -0.00076952 0.00000062 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.19805861 -0.00070282 -0.00063941 0.00000045 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.19323183 -0.00235194 -0.00208744 0.00000491 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.19213980 -0.00094338 -0.00085402 0.00000081 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.14473763 -0.00073870 -0.00052640 0.00000039 VJTIM 2 Mu2.0013 In2.007 In1.015 0.05514339 0.00063873 -0.00023109 -0.00000015 VJTIM 2 Mu2.0014 In2.007 In1.015 0.17717134 0.00096340 -0.00107409 -0.00000103 VJTIM 2 Mu2.0015 In2.007 In1.015 0.26318749 -0.00034570 0.00023973 -0.00000008 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.82755947 -0.00076292 -0.00050877 0.00000039 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59505819 0.00028602 0.00025302 0.00000007 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.59040779 -0.00055637 -0.00056519 0.00000031 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54654880 0.00015606 0.00019450 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.50148126 -0.00076387 -0.00078436 0.00000060 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45183131 0.00094732 0.00101789 0.00000096 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27771617 -0.00050438 -0.00047841 0.00000024 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27180307 -0.00018350 -0.00016616 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.22924807 -0.00120818 -0.00110029 0.00000133 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22442129 -0.00017209 -0.00001560 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22332926 -0.00077585 -0.00061705 0.00000048 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17592709 -0.00232476 -0.00187358 0.00000436 VJTIM 2 Mu2.0013 In2.007 In1.016 0.02395393 0.00129354 -0.00017593 -0.00000023 VJTIM 2 Mu2.0014 In2.007 In1.016 0.14598188 0.00189325 -0.00188661 -0.00000357 VJTIM 2 Mu2.0015 In2.007 In1.016 0.23199803 -0.00062251 0.00079798 -0.00000050 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.84002282 -0.00079820 -0.00070665 0.00000056 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60752153 0.00012006 0.00013965 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.60287114 0.00397987 0.00435844 0.00001735 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55901215 -0.00032221 -0.00041011 0.00000013 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51394460 -0.00105720 -0.00111082 0.00000117 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46429465 0.00012937 0.00026878 0.00000003 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29017951 -0.00002613 -0.00005162 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28426641 -0.00001202 -0.00006462 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24171141 0.00155554 0.00154374 0.00000240 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.23688464 0.00033561 0.00036054 0.00000012 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23579261 0.00213790 0.00210255 0.00000450 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.18839044 0.00310400 0.00261681 0.00000812 VJTIM 2 Mu2.0013 In2.007 In1.017 0.01149058 0.00099350 -0.00006489 -0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.017 0.13351854 0.00075387 -0.00073876 -0.00000056 VJTIM 2 Mu2.0015 In2.007 In1.017 0.21953468 0.00012032 -0.00015418 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29754731 0.00062424 -0.00070630 -0.00000044 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.03383768 0.00006780 -0.00000070 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19866361 -0.00007847 0.00006171 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.20331400 0.00004996 -0.00003394 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24717299 0.00019598 -0.00019254 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29224054 -0.00003378 0.00002715 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.05744789 0.00002358 0.00003614 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17505340 0.00005718 -0.00004576 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.17970379 0.00009010 -0.00010755 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22356278 -0.00011038 0.00010857 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.26863033 0.00001120 -0.00000812 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.61927577 -0.00054876 -0.00054730 0.00000030 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38677448 0.00006447 0.00006653 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.38212409 -0.00033723 -0.00046063 0.00000016 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33826510 -0.00028738 -0.00032094 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29319755 0.00005397 0.00006119 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24354760 -0.00010688 -0.00019252 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.06943246 0.00018312 0.00006284 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06351936 -0.00006687 -0.00001662 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02096436 -0.00054208 -0.00006355 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01613759 -0.00054806 -0.00005197 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01504556 -0.00061524 -0.00005157 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.009 0.03235661 0.00034494 -0.00006579 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.009 0.23223763 -0.00075273 0.00084249 -0.00000063 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.69565054 0.00034519 0.00038770 0.00000013 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46314925 0.00010997 0.00013099 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.45849886 0.00037813 0.00044354 0.00000017 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41463987 -0.00041990 -0.00038135 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.36957232 0.00005486 0.00003514 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.31992237 -0.00007128 -0.00002919 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14580723 0.00002086 0.00002763 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.13989413 0.00012641 0.00007085 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09733913 -0.00050957 -0.00023809 0.00000012 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.09251236 -0.00004690 -0.00006595 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.09142033 -0.00032116 -0.00013864 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.04401816 0.00421253 0.00104309 0.00000439 VJTIM 2 Mu2.0013 In2.008 In1.010 0.15586286 -0.00114800 0.00109589 -0.00000126 VJTIM 2 Mu2.0014 In2.008 In1.010 0.27789082 -0.00012318 0.00017350 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.70906883 -0.00063730 -0.00067077 0.00000043 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47656755 0.00005407 0.00003670 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.47191715 -0.00065653 -0.00078916 0.00000052 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42805816 0.00009051 0.00003929 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38299062 -0.00007178 -0.00004045 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33334067 -0.00006132 -0.00019223 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.15922553 0.00004698 0.00002358 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15331243 -0.00000395 -0.00000122 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11075743 0.00002209 0.00001232 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.10593065 0.00005615 0.00008845 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10483862 0.00001810 0.00002247 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.05743645 -0.00285410 -0.00091586 0.00000261 VJTIM 2 Mu2.0013 In2.008 In1.011 0.14244457 0.00080955 -0.00068465 -0.00000055 VJTIM 2 Mu2.0014 In2.008 In1.011 0.26447252 -0.00002545 -0.00001857 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.77910897 0.00000079 0.00001111 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54660768 0.00006552 0.00004161 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.54195729 -0.00018995 -0.00018962 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49809829 -0.00022406 -0.00022059 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45303075 -0.00013042 -0.00012004 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40338080 0.00015817 0.00013368 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.22926566 -0.00006386 -0.00005168 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22335256 0.00003407 0.00000979 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18079756 -0.00003258 0.00002283 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.17597078 -0.00026146 -0.00018113 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17487875 0.00019077 0.00021970 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.12747658 0.00107479 0.00069929 0.00000075 VJTIM 2 Mu2.0013 In2.008 In1.012 0.07240444 0.00146897 -0.00057136 -0.00000084 VJTIM 2 Mu2.0014 In2.008 In1.012 0.19443239 0.00018037 -0.00013084 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.28044854 0.00008549 -0.00014106 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.78993090 0.00021916 0.00022938 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55742961 -0.00002281 -0.00005953 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.55277922 0.00014631 0.00011663 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50892022 -0.00031593 -0.00026601 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46385268 -0.00004546 -0.00006915 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41420273 -0.00000162 0.00000772 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24008759 0.00010847 0.00007026 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23417449 -0.00012235 -0.00011653 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19161949 -0.00033980 -0.00027735 0.00000009 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.18679271 -0.00249966 -0.00217558 0.00000544 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18570068 -0.00050824 -0.00043294 0.00000022 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.13829851 0.00323549 0.00225094 0.00000728 VJTIM 2 Mu2.0013 In2.008 In1.013 0.06158251 0.00079050 -0.00026662 -0.00000021 VJTIM 2 Mu2.0014 In2.008 In1.013 0.18361046 0.00022682 -0.00018588 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.26962661 0.00017289 -0.00023814 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.82240736 -0.00157842 -0.00136993 0.00000216 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.58990607 -0.00012215 -0.00018264 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.58525568 -0.00132369 -0.00134231 0.00000178 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54139669 -0.00016092 -0.00010891 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49632914 -0.00003566 0.00001933 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44667919 0.00001467 -0.00011249 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27256405 -0.00028467 -0.00028343 0.00000008 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26665095 -0.00008076 -0.00010419 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22409595 0.00023947 0.00026043 0.00000006 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.21926918 -0.00225731 -0.00197589 0.00000446 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21817715 0.00056718 0.00055947 0.00000032 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.17077498 0.00255521 0.00199690 0.00000510 VJTIM 2 Mu2.0013 In2.008 In1.014 0.02910604 -0.00063280 0.00011269 -0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.014 0.15113400 0.00016869 -0.00015198 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.014 0.23715015 -0.00022537 0.00019328 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.83490245 0.00082211 0.00073656 0.00000061 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60240116 0.00019191 0.00017645 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.59775077 0.00053978 0.00057157 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55389177 -0.00009519 -0.00009198 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.50882423 0.00000161 -0.00002115 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.45917428 0.00064202 0.00062447 0.00000040 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28505914 0.00018990 0.00016284 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27914604 0.00014122 0.00011650 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23659104 0.00070765 0.00076482 0.00000054 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23176426 0.00260549 0.00262760 0.00000685 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.23067223 0.00101584 0.00108261 0.00000110 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18327006 0.00081947 0.00068542 0.00000056 VJTIM 2 Mu2.0013 In2.008 In1.015 0.01661096 0.00072595 -0.00007022 -0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.015 0.13863891 -0.00009605 0.00009482 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.22465506 0.00010670 -0.00010302 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.86609190 -0.00009285 -0.00010251 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.63359062 0.00026483 0.00021554 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.62894022 -0.00002699 -0.00007291 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58508123 -0.00000732 0.00005735 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.54001369 -0.00005459 -0.00003615 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.49036374 -0.00083333 -0.00080106 0.00000067 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31624860 0.00030998 0.00030542 0.00000009 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.31033550 0.00037396 0.00033175 0.00000012 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26778050 -0.00095617 -0.00108933 0.00000104 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26295372 -0.00139433 -0.00154250 0.00000215 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.26186169 -0.00093607 -0.00108867 0.00000102 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21445952 0.00292367 0.00258847 0.00000757 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.01457850 0.00072016 0.00004806 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.016 0.10744945 -0.00022861 0.00019263 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.016 0.19346560 0.00008184 -0.00013486 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 0.27147822 0.00079107 -0.00076800 -0.00000061 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.87855525 -0.00149112 -0.00129917 0.00000194 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64605396 0.00003485 0.00004730 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.64140357 -0.00116239 -0.00121116 0.00000141 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59754458 -0.00012237 -0.00023651 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.55247703 -0.00014742 -0.00007813 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.50282708 -0.00045740 -0.00059466 0.00000027 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.32871194 -0.00018216 -0.00013501 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32279885 -0.00000037 0.00002321 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.28024384 -0.00098134 -0.00103195 0.00000101 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27541707 -0.00055858 -0.00066035 0.00000037 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27432504 -0.00101636 -0.00104290 0.00000106 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22692287 -0.00411238 -0.00374484 0.00001540 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.02704185 0.00029890 0.00003126 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.017 0.09498611 -0.00004409 0.00004239 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.18100225 -0.00010808 0.00007991 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.25901488 0.00028889 -0.00029010 -0.00000008 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.05411866 -0.00001738 0.00000243 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17838263 -0.00008449 0.00006976 -0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 0.18303302 0.00053201 -0.00049314 -0.00000026 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22689201 0.00040753 -0.00038241 -0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27195956 -0.00012620 0.00010913 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.07772887 -0.00009653 -0.00005750 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15477242 0.00000897 -0.00002817 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.15942281 0.00062164 -0.00039664 -0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20328180 -0.00004620 0.00004484 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24834935 -0.00016795 0.00017055 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29799929 0.00043238 -0.00044338 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.63955675 0.00035538 0.00035662 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40705547 -0.00004170 -0.00003120 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.40240507 -0.00183992 -0.00198617 0.00000365 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35854608 -0.00060633 -0.00071313 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31347854 0.00016516 0.00019393 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26382859 -0.00057428 -0.00061672 0.00000035 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.08971345 -0.00064229 -0.00030038 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08380035 0.00070050 0.00031641 0.00000022 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04124535 -0.00060450 -0.00013145 0.00000008 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03641857 0.00088590 0.00017568 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03532654 -0.00037546 -0.00007268 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.009 0.01207563 0.00037041 -0.00002321 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.21195665 -0.00209960 0.00205216 -0.00000431 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.71593152 -0.00036878 -0.00033213 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48343023 0.00023362 0.00023936 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.47877984 0.00127378 0.00127633 0.00000163 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43492085 -0.00056848 -0.00069569 0.00000040 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.38985330 0.00007293 0.00002044 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.34020336 0.00034109 0.00035551 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16608821 0.00067899 0.00047700 0.00000032 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.16017512 -0.00018302 -0.00015688 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.11762012 0.00000951 0.00000434 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.11279334 -0.00047105 -0.00025382 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.11170131 -0.00033900 -0.00018308 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.06429914 -0.00039396 -0.00013879 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.010 0.13558188 0.00030208 -0.00024311 -0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.010 0.25760983 -0.00029763 0.00035290 -0.00000011 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.72934982 0.00138615 0.00121425 0.00000168 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49684853 -0.00010070 -0.00013011 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.49219814 -0.00009338 -0.00007165 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44833915 -0.00013599 -0.00013033 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40327160 0.00006110 0.00009885 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35362165 -0.00082674 -0.00091765 0.00000076 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.17950651 0.00025693 0.00020660 0.00000005 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17359341 0.00056037 0.00039537 0.00000022 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.13103841 -0.00029608 -0.00018439 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.12621164 0.00113251 0.00069021 0.00000078 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12511961 -0.00029921 -0.00019567 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.07771744 0.00065307 0.00026372 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.011 0.12216358 0.00061895 -0.00038641 -0.00000024 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24419154 0.00016848 -0.00015925 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.79938995 0.00089979 0.00065871 0.00000059 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56688866 0.00000708 0.00008137 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.56223827 0.00109881 0.00108752 0.00000119 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51837928 -0.00041560 -0.00045406 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47331173 -0.00023181 -0.00021868 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42366178 -0.00010261 -0.00010469 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.24954664 0.00063225 0.00057482 0.00000036 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24363355 -0.00007252 -0.00010793 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20107854 -0.00016795 -0.00014893 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.19625177 0.00007584 0.00005788 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19515974 -0.00047104 -0.00039614 0.00000019 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.14775757 0.00005096 0.00002975 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.05212345 0.00232842 -0.00067184 -0.00000156 VJTIM 2 Mu2.0014 In2.009 In1.012 0.17415141 0.00010644 -0.00008286 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.26016755 0.00002321 0.00000788 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.81021188 -0.00090100 -0.00067364 0.00000061 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57771059 0.00029673 0.00032579 0.00000010 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.57306020 -0.00172225 -0.00175910 0.00000303 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52920121 -0.00019775 -0.00025099 0.00000005 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48413366 0.00003066 -0.00003709 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43448371 0.00054471 0.00060049 0.00000033 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.26036857 -0.00102861 -0.00101810 0.00000105 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25445548 0.00009126 0.00013538 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21190047 -0.00014553 -0.00011910 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.20707370 -0.00052802 -0.00044709 0.00000024 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20598167 0.00013881 0.00014146 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.15857950 -0.00049773 -0.00037342 0.00000019 VJTIM 2 Mu2.0013 In2.009 In1.013 0.04130152 0.00078455 -0.00016695 -0.00000013 VJTIM 2 Mu2.0014 In2.009 In1.013 0.16332948 0.00043319 -0.00036722 -0.00000016 VJTIM 2 Mu2.0015 In2.009 In1.013 0.24934562 -0.00021632 0.00018408 -0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.84268834 0.00098663 0.00078468 0.00000077 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.61018705 0.00011225 0.00010981 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.60553666 0.00096474 0.00089812 0.00000087 VJTIM 2 Mu2.0004 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In1.014 0.28716302 0.00130837 -0.00177837 -0.00000233 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.015 0.15289552 -0.00006002 0.00006257 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.015 0.17811339 0.00003121 -0.00001568 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.015 0.18999896 0.00033345 -0.00033735 -0.00000011 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.015 0.21048255 -0.00004246 0.00002263 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.015 0.21998994 -0.00012010 0.00014308 -0.00000002 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.015 0.24727751 0.00005583 -0.00003983 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.017 In1.015 0.26304521 0.00009760 -0.00009887 -0.00000001 VJAIP 1 Mu1.0001 Se1.031 In1.017 In1.015 0.27466793 -0.00044452 0.00058677 -0.00000026 VJAIP 1 Mu1.0001 Se1.032 In1.017 In1.015 0.29601736 0.00008475 -0.00019255 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.016 0.12170606 -0.00007947 0.00003199 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.016 0.14692393 -0.00018610 0.00013816 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In1.017 In1.017 0.13446059 0.00028553 -0.00026274 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.017 0.14634616 0.00007772 -0.00010861 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.017 0.16682975 0.00067622 -0.00066511 -0.00000045 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.017 0.17633714 0.00056069 -0.00056556 -0.00000032 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.017 0.20362470 -0.00033476 0.00031719 -0.00000011 VJAIP 1 Mu1.0001 Se1.030 In1.017 In1.017 0.21939240 0.00084236 -0.00098150 -0.00000083 VJAIP 1 Mu1.0001 Se1.031 In1.017 In1.017 0.23101513 0.00065273 -0.00083952 -0.00000055 VJAIP 1 Mu1.0001 Se1.032 In1.017 In1.017 0.25236455 0.00010758 -0.00014105 -0.00000002 VJAIP 1 Mu1.0001 Se1.033 In1.017 In1.017 0.26775460 0.00067766 -0.00100836 -0.00000068 VJAIP 1 Mu1.0001 Se1.034 In1.017 In1.017 0.27714920 0.00008483 -0.00010411 -0.00000001 VJAIP 1 Mu1.0001 Se1.035 In1.017 In1.017 0.28492989 0.00089748 -0.00118091 -0.00000106 VJAIP 1 Mu1.0001 Se1.036 In1.017 In1.017 0.28973959 -0.00000019 0.00003527 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29536469 0.00010308 -0.00013403 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.006 0.24378049 -0.00026431 0.00031288 -0.00000008 VJAIP 1 Mu1.0001 Se1.025 In2.006 In2.006 0.26899837 -0.00002307 0.00002612 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.006 In2.006 0.28088394 0.00026628 -0.00035104 -0.00000009 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.005 0.28933792 -0.00003102 0.00005053 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.006 0.23775372 0.00057232 -0.00069074 -0.00000040 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26297159 0.00003635 -0.00003123 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27485717 -0.00037873 0.00048985 -0.00000019 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29534076 -0.00077465 0.00100953 -0.00000078 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.007 0.23172695 -0.00038408 0.00046031 -0.00000018 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.007 0.25694482 -0.00021879 0.00025120 -0.00000005 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.007 0.26883039 0.00019260 -0.00024531 -0.00000005 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.007 0.28931398 0.00055861 -0.00074328 -0.00000042 VJAIP 1 Mu1.0001 Se1.028 In2.007 In2.007 0.29882137 0.00065637 -0.00084980 -0.00000056 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.005 0.25080549 0.00002229 -0.00002471 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27602337 0.00001731 -0.00002634 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.005 0.28790894 -0.00004848 0.00007355 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.006 0.19922129 -0.00005242 0.00005639 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.006 0.22443916 -0.00002016 0.00002765 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.006 0.23632474 0.00005052 -0.00006928 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.006 0.25680833 0.00006742 -0.00008713 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.006 0.26631571 0.00009539 -0.00011419 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.006 0.29360328 -0.00003487 0.00004379 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19319452 0.00010836 -0.00011947 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21841239 -0.00001767 0.00001942 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23029796 0.00001064 -0.00000563 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.007 0.25078155 -0.00013043 0.00016347 -0.00000002 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.007 0.26028894 -0.00011275 0.00013712 -0.00000002 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28757651 0.00003849 -0.00005255 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.008 0.15466208 -0.00000022 0.00000030 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.008 0.17987996 -0.00000132 0.00000110 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.008 0.19176553 0.00001406 -0.00001571 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.008 0.21224912 -0.00000922 0.00000981 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.008 0.22175651 0.00000371 -0.00000064 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.008 0.24904408 0.00001639 -0.00002261 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.008 In2.008 0.26481178 0.00001460 -0.00002338 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In2.008 In2.008 0.27643450 0.00001152 -0.00001511 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.008 In2.008 0.29778393 -0.00001883 0.00002817 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.005 0.23052451 0.00000119 0.00000473 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25574238 0.00001406 -0.00001604 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26762795 0.00029570 -0.00034949 -0.00000010 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28811154 0.00008158 -0.00010453 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29761893 -0.00010280 0.00011180 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.006 0.17894031 -0.00041764 0.00042005 -0.00000018 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20415818 -0.00000256 0.00000493 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21604375 0.00018795 -0.00023460 -0.00000004 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23652734 0.00061345 -0.00072919 -0.00000045 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24603473 0.00045849 -0.00052332 -0.00000024 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27332230 -0.00028472 0.00035816 -0.00000010 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.006 0.28909000 0.00046303 -0.00059467 -0.00000028 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17291353 0.00031346 -0.00031077 -0.00000010 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19813141 -0.00001857 0.00003219 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21001698 0.00061691 -0.00067510 -0.00000042 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23050057 -0.00049915 0.00059535 -0.00000030 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24000796 -0.00099853 0.00120058 -0.00000120 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26729552 0.00015470 -0.00020226 -0.00000003 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28306322 -0.00060685 0.00078856 -0.00000048 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29468595 -0.00196325 0.00254160 -0.00000499 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13438110 -0.00006362 0.00005153 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.15959898 0.00001791 -0.00001509 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17148455 -0.00003629 0.00003549 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19196814 0.00008615 -0.00009147 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20147553 0.00016386 -0.00017340 -0.00000003 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.008 0.22876309 -0.00001984 0.00002365 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24453079 0.00013126 -0.00015680 -0.00000002 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25615352 -0.00004924 0.00004612 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27750294 -0.00007229 0.00009007 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.008 0.29289299 0.00023290 -0.00029870 -0.00000007 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.11410012 -0.00000969 0.00000503 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.13931799 0.00031599 -0.00026339 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.15120357 -0.00125778 0.00111578 -0.00000140 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.17168715 0.00011136 -0.00010787 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.18119454 0.00094603 -0.00096275 -0.00000091 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.20848211 -0.00007469 0.00007943 -0.00000001 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22424981 0.00053772 -0.00060987 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.23587254 0.00234049 -0.00273984 -0.00000641 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.25722196 -0.00002255 0.00002849 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.27261201 -0.00012113 0.00014370 -0.00000002 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.28200660 0.00189982 -0.00238258 -0.00000453 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.28978730 0.00111830 -0.00146204 -0.00000163 VJAIP 1 Mu1.0001 Se1.036 In2.009 In2.009 0.29459700 0.00014171 -0.00006932 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27804420 -0.00005837 0.00006633 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26558086 -0.00055673 0.00072460 -0.00000040 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29506587 -0.00023389 0.00033132 -0.00000008 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27014455 0.00092593 -0.00116275 -0.00000108 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29962956 0.00071216 -0.00092936 -0.00000066 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25764946 -0.00017105 0.00020834 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28713447 0.00005226 -0.00007438 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.22646000 0.00027273 -0.00031529 -0.00000009 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25594501 0.00012036 -0.00013395 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21399665 0.00091811 -0.00104929 -0.00000096 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24348167 0.00057879 -0.00070236 -0.00000041 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29385309 0.00010970 -0.00026598 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29659423 0.00071213 -0.00095385 -0.00000068 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26411777 -0.00154494 0.00192464 -0.00000297 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29360279 -0.00042161 0.00050920 -0.00000021 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25162268 0.00023114 -0.00025163 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28110770 -0.00032559 0.00046034 -0.00000015 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22043323 -0.00018609 0.00021099 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.24991824 -0.00054089 0.00064800 -0.00000035 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20796988 -0.00109457 0.00122739 -0.00000134 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23745490 -0.00080394 0.00092371 -0.00000074 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28782632 -0.00000181 0.00005808 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 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VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.28921200 0.00005668 -0.00004905 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.16943745 0.00010815 -0.00012275 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.19892246 0.00022346 -0.00026234 -0.00000006 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.24929388 -0.00009757 0.00004852 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.27674865 0.00002905 -0.00002897 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.24860275 0.00076278 -0.00090850 -0.00000069 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27808776 -0.00004439 0.00006558 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23778082 -0.00041491 0.00052129 -0.00000022 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26726583 -0.00043614 0.00054343 -0.00000024 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20530436 0.00143435 -0.00157235 -0.00000226 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23478937 -0.00043315 0.00052521 -0.00000023 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 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In1.013 0.13272533 -0.00026700 0.00021449 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14461090 0.00049728 -0.00041501 -0.00000021 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16509449 0.00032837 -0.00031985 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17460188 -0.00039683 0.00039261 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20188944 -0.00009596 0.00010191 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21765714 0.00002589 -0.00002869 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22927987 -0.00073730 0.00086322 -0.00000064 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.25062929 -0.00006188 0.00005291 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26601934 0.00079000 -0.00099724 -0.00000079 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27541394 -0.00063628 0.00076660 -0.00000049 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28319463 0.00053342 -0.00069403 -0.00000037 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28800433 0.00034327 -0.00046946 -0.00000016 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07503099 0.00012224 -0.00005764 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10024887 -0.00039226 0.00024788 -0.00000010 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11213444 0.00065782 -0.00046055 -0.00000030 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13261803 -0.00028361 0.00022472 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14212542 -0.00050277 0.00043595 -0.00000022 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16941298 0.00018702 -0.00018005 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18518068 -0.00065079 0.00065744 -0.00000043 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19680341 -0.00141905 0.00151403 -0.00000215 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21815283 -0.00003917 0.00001533 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23354288 -0.00006809 0.00007278 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24293747 -0.00115749 0.00137550 -0.00000159 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25071817 -0.00090932 0.00110577 -0.00000101 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25552787 0.00014493 -0.00024446 -0.00000004 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27118443 -0.00112531 0.00139017 -0.00000156 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28325797 0.00076378 -0.00097823 -0.00000075 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28832777 0.00047751 -0.00060757 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06253590 0.00001918 -0.00000729 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08775378 0.00023972 -0.00013733 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09963935 -0.00082208 0.00052092 -0.00000043 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12012294 0.00003351 -0.00001753 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12963033 0.00014174 -0.00011487 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15691789 -0.00002910 0.00002231 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17268559 0.00030968 -0.00030907 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18430832 0.00098787 -0.00100644 -0.00000099 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20565775 -0.00006570 0.00009741 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22104780 -0.00017770 0.00020785 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23044239 0.00133069 -0.00154096 -0.00000205 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23822308 0.00042647 -0.00050776 -0.00000022 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24303278 0.00041221 -0.00043683 -0.00000018 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25868935 0.00070654 -0.00082895 -0.00000059 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27076288 -0.00052728 0.00068015 -0.00000036 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27583269 -0.00031007 0.00042603 -0.00000013 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03134645 0.00008062 -0.00001486 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.28809813 -0.00018689 0.00025015 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05656432 0.00011825 -0.00004056 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06844989 -0.00059004 0.00026979 -0.00000016 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08893348 -0.00002156 0.00001139 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09844087 -0.00001007 0.00000307 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.12572844 0.00002360 -0.00000709 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14149614 0.00013564 -0.00011189 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15311886 0.00082782 -0.00075391 -0.00000062 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17446829 0.00018329 -0.00016724 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18985834 -0.00030739 0.00034358 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19925293 0.00112529 -0.00120988 -0.00000136 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20703362 0.00011411 -0.00015871 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21184333 0.00026499 -0.00023696 -0.00000006 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22749989 0.00036066 -0.00042669 -0.00000015 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23957343 -0.00033274 0.00038266 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24464323 -0.00023016 0.00029007 -0.00000007 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27026773 0.00069015 -0.00086187 -0.00000059 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28081195 -0.00070889 0.00091355 -0.00000065 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01888310 0.00010184 -0.00001181 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.27563478 0.00006734 -0.00008909 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04410097 -0.00007454 0.00002328 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05598655 0.00003867 -0.00000546 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07647014 -0.00020467 0.00010414 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08597752 -0.00049325 0.00027400 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11326509 0.00011647 -0.00007632 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12903279 -0.00027919 0.00021776 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14065552 -0.00048863 0.00041171 -0.00000020 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16200494 0.00000192 0.00000883 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17739499 -0.00025844 0.00028455 -0.00000007 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18678958 -0.00000330 -0.00001297 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19457028 -0.00049202 0.00051677 -0.00000025 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19937998 0.00002502 -0.00005119 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21503654 -0.00041653 0.00044877 -0.00000019 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22711008 0.00029943 -0.00034286 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23217988 0.00026002 -0.00028650 -0.00000007 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25780438 -0.00009654 0.00009555 -0.00000001 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26834860 -0.00016225 0.00020605 -0.00000003 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29515997 0.00003677 -0.00003282 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25283201 0.00020107 -0.00028408 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28231703 0.00017813 -0.00024978 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24201008 -0.00012322 0.00013310 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27149510 0.00003802 -0.00006255 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23118815 0.00024643 -0.00029767 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26067317 0.00036794 -0.00046870 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29299205 0.00022969 -0.00030021 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27957375 -0.00007826 0.00011343 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20953362 -0.00019671 0.00022474 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23901864 -0.00008987 0.00010441 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28939006 -0.00019696 0.00027081 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19871169 -0.00014658 0.00016424 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22819671 0.00022823 -0.00027288 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27856813 0.00023698 -0.00029310 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16623523 -0.00033402 0.00032020 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19572025 0.00009994 -0.00011461 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24609167 0.00042652 -0.00051831 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27354643 -0.00021762 0.00028763 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29951102 0.00027663 -0.00034868 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28049696 -0.00022680 0.00029570 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26707867 0.00022648 -0.00029443 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29656368 0.00007679 -0.00011914 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19703853 0.00018811 -0.00020402 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22652355 0.00013835 -0.00017081 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27689497 0.00020655 -0.00027788 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18621660 -0.00018821 0.00019440 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21570162 -0.00037165 0.00042999 -0.00000016 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26607304 -0.00027065 0.00033818 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29352781 -0.00012465 0.00017310 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15374014 0.00025407 -0.00023017 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18322516 -0.00021719 0.00023366 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23359658 -0.00049448 0.00058504 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26105135 0.00019071 -0.00024068 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28701594 -0.00020212 0.00024777 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29606248 -0.00064038 0.00082954 -0.00000053 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14124505 0.00002718 -0.00002735 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17073007 0.00031290 -0.00031306 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22110149 0.00043326 -0.00050606 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24855626 0.00002112 -0.00003174 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27452085 -0.00003328 0.00004455 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28356739 0.00026838 -0.00034370 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28784216 0.00015003 -0.00019998 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24930751 -0.00016206 0.00020416 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27879252 0.00008510 -0.00009647 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23588921 0.00015409 -0.00019944 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26537422 0.00008081 -0.00011918 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16584908 0.00014491 -0.00014004 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19533409 0.00014953 -0.00016957 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24570551 0.00015868 -0.00020356 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27316028 -0.00017232 0.00022983 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29912487 -0.00018627 0.00025025 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15502715 -0.00020586 0.00018775 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18451216 -0.00037416 0.00038892 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23488358 -0.00016479 0.00019973 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26233835 -0.00006873 0.00009238 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28830294 0.00032979 -0.00042609 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29734949 -0.00004626 0.00005816 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12255069 0.00016410 -0.00012180 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15203570 -0.00026062 0.00023995 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20240712 -0.00033943 0.00037308 -0.00000013 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22986189 0.00020252 -0.00023117 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25582648 -0.00007190 0.00007926 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26487303 -0.00041833 0.00052774 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26914779 0.00006096 -0.00006470 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29256737 -0.00060920 0.00079203 -0.00000048 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11005560 0.00008024 -0.00006021 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13954061 0.00041847 -0.00035914 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18991203 0.00042011 -0.00045378 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21736680 -0.00005083 0.00004948 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24333139 -0.00013118 0.00016172 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25237794 0.00022212 -0.00027586 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25665270 -0.00002492 0.00001689 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28007228 0.00062459 -0.00080202 -0.00000050 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07886614 0.00007356 -0.00004150 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10835115 0.00028363 -0.00019889 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15872257 0.00022609 -0.00021881 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.18617734 -0.00007403 0.00007256 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21214193 -0.00013014 0.00015339 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22118848 0.00008327 -0.00009824 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22546324 -0.00009129 0.00010036 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24888282 0.00037431 -0.00046162 -0.00000017 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26882770 -0.00024137 0.00030344 -0.00000007 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27643109 0.00011626 -0.00014990 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23684416 0.00006981 -0.00008024 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26632917 0.00002996 -0.00003585 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22342586 0.00005337 -0.00007046 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25291088 0.00011285 -0.00014281 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15338573 -0.00006376 0.00005592 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18287075 0.00005609 -0.00006835 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23324217 -0.00002062 0.00002514 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26069693 -0.00005072 0.00007550 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28666152 0.00011284 -0.00013581 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29570807 -0.00002473 0.00003830 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29998283 0.00010845 -0.00014933 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14256380 -0.00025625 0.00022690 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17204882 -0.00014932 0.00014942 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22242024 0.00007182 -0.00007270 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24987500 -0.00005940 0.00007589 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27583959 0.00041390 -0.00053446 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28488614 0.00024980 -0.00032495 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28916090 -0.00006015 0.00006703 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11008734 -0.00018869 0.00013333 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13957235 -0.00011941 0.00009849 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18994377 0.00019483 -0.00019880 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21739854 -0.00006391 0.00008568 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24336313 0.00024309 -0.00029019 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25240968 0.00030166 -0.00035758 -0.00000011 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25668444 -0.00014002 0.00015612 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28010402 -0.00005748 0.00007673 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09759225 0.00017235 -0.00011150 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12707727 0.00018532 -0.00014691 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17744869 -0.00012350 0.00011478 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20490345 0.00002796 -0.00003637 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23086804 -0.00024520 0.00029030 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23991459 -0.00028919 0.00034046 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24418935 0.00014485 -0.00015883 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26760893 0.00015636 -0.00020055 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28755382 0.00034730 -0.00043030 -0.00000015 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29515721 0.00036467 -0.00048233 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06640279 0.00013207 -0.00006010 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09588781 0.00015038 -0.00009810 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14625923 -0.00007673 0.00006083 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17371400 0.00001406 -0.00001056 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19967859 -0.00018659 0.00021135 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20872513 -0.00020933 0.00023335 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21299990 0.00013384 -0.00014251 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23641948 0.00012323 -0.00015675 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25636436 0.00027037 -0.00032880 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26396775 0.00026770 -0.00034207 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.05393945 -0.00001924 0.00000603 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08342446 0.00000894 -0.00000852 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13379588 0.00007583 -0.00006237 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16125065 -0.00002498 0.00003066 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.18721524 0.00002748 -0.00001966 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19626179 0.00004465 -0.00004050 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20053655 -0.00002135 0.00001989 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22395613 0.00000858 -0.00001191 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24390101 -0.00006452 0.00007117 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25150440 -0.00006523 0.00007478 0.00000000 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28901392 -0.00004687 0.00006205 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29586496 -0.00005472 0.00006589 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29164563 -0.00012932 0.00012182 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24006143 -0.00085939 0.00107371 -0.00000092 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26954645 -0.00001910 0.00009366 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18847723 0.00039201 -0.00041991 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21796224 0.00083655 -0.00096374 -0.00000081 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26833366 0.00137917 -0.00190602 -0.00000263 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29578843 -0.00046607 0.00068301 -0.00000032 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23403466 -0.00086351 0.00102397 -0.00000088 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26351967 0.00009081 -0.00009041 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18245046 -0.00127505 0.00130645 -0.00000167 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21193547 0.00016604 -0.00022415 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26230689 0.00105023 -0.00123956 -0.00000130 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28976166 -0.00081558 0.00115264 -0.00000094 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17642368 -0.00050247 0.00047152 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20590870 0.00072857 -0.00084692 -0.00000062 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25628012 0.00116879 -0.00140958 -0.00000165 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28373488 -0.00033208 0.00049610 -0.00000016 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26840164 0.00016617 -0.00015593 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29788666 -0.00016143 0.00027122 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19550223 -0.00061899 0.00067349 -0.00000042 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22498724 0.00007441 -0.00005500 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27535866 0.00037516 -0.00056504 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14391803 -0.00028992 0.00023289 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17340304 0.00056557 -0.00059495 -0.00000034 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22377446 0.00100294 -0.00129157 -0.00000130 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25122923 -0.00037803 0.00048517 -0.00000018 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27719382 0.00087376 -0.00106900 -0.00000093 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28624036 -0.00035730 0.00046907 -0.00000017 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29051513 -0.00052905 0.00057636 -0.00000030 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13789125 -0.00072628 0.00059235 -0.00000043 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16737627 0.00041751 -0.00043397 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21774769 0.00097405 -0.00109101 -0.00000106 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24520245 -0.00042504 0.00055894 -0.00000024 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27116704 0.00160617 -0.00198838 -0.00000319 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28021359 -0.00025738 0.00032815 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28448835 -0.00039069 0.00041956 -0.00000016 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09935882 -0.00022013 0.00012452 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12884384 0.00024584 -0.00020943 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17921526 0.00061853 -0.00068280 -0.00000042 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20667002 -0.00008999 0.00008957 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.23263461 0.00062724 -0.00071968 -0.00000045 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.24168116 -0.00015380 0.00018879 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24595592 -0.00036666 0.00038120 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26937550 0.00005463 -0.00007016 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28932039 0.00038934 -0.00049344 -0.00000019 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.29692378 -0.00044808 0.00058980 -0.00000026 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24812066 0.00035057 -0.00043149 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27760567 -0.00028863 0.00031360 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17522124 -0.00013298 0.00011869 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20470626 0.00017882 -0.00019063 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25507768 0.00023543 -0.00024932 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28253244 -0.00005593 0.00007383 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12363704 -0.00086095 0.00067051 -0.00000058 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15312206 -0.00018368 0.00017295 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20349348 0.00046465 -0.00044370 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23094824 -0.00016172 0.00016997 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25691283 0.00172677 -0.00212558 -0.00000367 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26595938 -0.00074356 0.00091564 -0.00000068 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27023414 -0.00017519 0.00020639 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29365372 -0.00001085 -0.00002103 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11761027 -0.00044599 0.00032010 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14709528 0.00100583 -0.00086619 -0.00000087 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19746670 0.00144676 -0.00155382 -0.00000225 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22492147 -0.00024482 0.00023156 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25088606 0.00116262 -0.00138382 -0.00000161 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25993261 -0.00061642 0.00073183 -0.00000045 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26420737 -0.00044559 0.00049382 -0.00000022 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28762695 0.00153671 -0.00195634 -0.00000301 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07907784 -0.00060150 0.00031342 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10856285 0.00025639 -0.00016624 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15893427 0.00081439 -0.00071312 -0.00000058 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18638904 -0.00025424 0.00025042 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21235363 0.00122015 -0.00135300 -0.00000165 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22140018 -0.00025201 0.00028912 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22567494 -0.00051162 0.00055282 -0.00000028 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24909452 0.00060246 -0.00073238 -0.00000044 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26903940 0.00067614 -0.00084510 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27664279 -0.00080768 0.00101595 -0.00000082 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05879685 -0.00111213 0.00042483 -0.00000047 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08828187 0.00081860 -0.00046394 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13865329 0.00139392 -0.00115140 -0.00000160 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16610806 -0.00074273 0.00070455 -0.00000052 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19207265 0.00127545 -0.00130613 -0.00000167 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20111919 0.00091585 -0.00097831 -0.00000090 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20539396 -0.00051741 0.00049677 -0.00000026 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22881354 0.00161266 -0.00184960 -0.00000298 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24875842 -0.00043558 0.00050367 -0.00000022 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25636181 -0.00170397 0.00208047 -0.00000355 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29387133 -0.00072576 0.00090763 -0.00000066 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.29731335 0.00012321 -0.00016755 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.26483689 -0.00021082 0.00027975 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.29005476 -0.00036308 0.00048275 -0.00000018 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.25401496 -0.00021643 0.00025771 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.27923283 -0.00028712 0.00038611 -0.00000011 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.29111840 0.00147356 -0.00186204 -0.00000274 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.25234180 0.00007683 -0.00010496 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.27755967 0.00036248 -0.00047521 -0.00000017 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.28944525 -0.00000550 0.00000754 0.00000000 VJAIM 1 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0.00028640 -0.00023964 -0.00000007 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.17811339 0.00009743 -0.00006430 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.18999896 -0.00029207 0.00030005 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.21048255 -0.00061652 0.00068879 -0.00000042 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.21998994 -0.00027873 0.00029925 -0.00000008 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.24727751 0.00035301 -0.00037877 -0.00000013 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.26304521 -0.00026305 0.00035284 -0.00000009 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.27466793 0.00042326 -0.00058128 -0.00000025 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.015 0.29601736 -0.00016746 0.00028890 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.12170606 0.00011648 -0.00005646 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.016 0.14692393 -0.00010618 0.00010291 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.016 0.15880951 -0.00031916 0.00027398 -0.00000009 VJAIM 1 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Se1.029 In2.008 In2.006 0.29360328 0.00001409 -0.00002383 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19319452 0.00007809 -0.00007575 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21841239 -0.00001712 0.00000384 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23029796 0.00004950 -0.00004730 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.007 0.25078155 -0.00009831 0.00010709 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.007 0.26028894 -0.00015868 0.00019605 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28757651 0.00002267 -0.00002229 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.005 0.23052451 0.00005744 -0.00007569 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25574238 -0.00018225 0.00022013 -0.00000004 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26762795 -0.00027889 0.00038425 -0.00000011 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28811154 -0.00029705 0.00038617 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29761893 0.00003497 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Se2.014 In2.006 In1.017 0.21399665 0.00085284 -0.00093602 -0.00000080 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24348167 0.00034433 -0.00039739 -0.00000014 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29385309 0.00048652 -0.00075671 -0.00000037 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29659423 0.00001967 -0.00005955 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26411777 -0.00045737 0.00051283 -0.00000023 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29360279 -0.00082170 0.00100816 -0.00000083 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25162268 0.00043206 -0.00050383 -0.00000022 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28110770 0.00068862 -0.00085187 -0.00000059 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22043323 0.00011040 -0.00011090 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.24991824 0.00060148 -0.00072782 -0.00000044 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20796988 -0.00039897 0.00041504 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23745490 0.00006687 -0.00014931 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28782632 -0.00095221 0.00123578 -0.00000118 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.26888373 0.00015264 -0.00017768 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.29836875 -0.00005812 0.00006381 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25806180 0.00011919 -0.00014829 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28754682 -0.00016574 0.00021925 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22558534 0.00005010 -0.00004530 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25507036 0.00031346 -0.00036719 -0.00000012 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.21309025 0.00005281 -0.00005069 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24257527 -0.00027177 0.00033426 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.29294669 -0.00012479 0.00019998 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.18190080 -0.00002422 0.00002306 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.21138581 0.00011025 -0.00014325 -0.00000002 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.016 0.26175723 -0.00011769 0.00012162 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.016 0.28921200 0.00008433 -0.00013403 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.017 0.16943745 0.00007759 -0.00006651 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.017 0.19892246 0.00028878 -0.00030863 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.017 0.24929388 -0.00011981 0.00008602 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.017 0.27674865 0.00003702 -0.00001334 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.012 0.24860275 -0.00003302 0.00003749 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27808776 -0.00058467 0.00070436 -0.00000041 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23778082 0.00039729 -0.00042289 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26726583 0.00086199 -0.00109505 -0.00000094 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20530436 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Mu2.0001 Se1.030 In2.007 In1.016 0.20030955 -0.00036010 0.00036486 -0.00000013 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.016 0.21193228 -0.00047624 0.00052869 -0.00000025 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.016 0.23328170 -0.00042253 0.00055865 -0.00000024 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.016 0.24867175 -0.00051429 0.00071798 -0.00000037 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.016 0.25806634 -0.00040115 0.00057735 -0.00000023 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.016 0.26584704 -0.00080215 0.00106814 -0.00000086 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.016 0.27065674 -0.00021227 0.00023769 -0.00000005 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.016 0.28631330 -0.00013035 0.00024050 -0.00000003 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.016 0.29838684 -0.00018241 0.00022121 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.017 0.07769651 -0.00001623 0.00001638 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.017 0.10291439 -0.00005185 0.00003691 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.017 0.11479996 0.00006183 -0.00004830 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.017 0.13528355 0.00003279 -0.00001470 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.017 0.14479094 0.00049235 -0.00042824 -0.00000021 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.017 0.17207851 -0.00005064 0.00006127 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.017 0.18784620 -0.00001763 0.00001247 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.017 0.19946893 0.00036841 -0.00039072 -0.00000014 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.017 0.22081836 -0.00003324 0.00005157 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.017 0.23620841 0.00001128 0.00003708 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.017 0.24560300 -0.00026599 0.00033619 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.017 0.25338369 0.00014942 -0.00016397 -0.00000002 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.017 0.25819339 -0.00009019 0.00010138 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.017 0.27384996 0.00009420 -0.00008616 -0.00000001 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.017 0.28592349 -0.00030793 0.00037056 -0.00000011 VJAIM 2 Mu2.0001 Se1.039 In2.007 In1.017 0.29099330 0.00016704 -0.00018015 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.009 0.29844356 -0.00023717 0.00032573 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.010 0.22206880 0.00055574 -0.00064446 -0.00000036 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.010 0.24728667 -0.00016812 0.00020867 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.010 0.25917224 0.00041210 -0.00051635 -0.00000021 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.010 0.27965583 -0.00022041 0.00030638 -0.00000007 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.010 0.28916322 -0.00012497 0.00017013 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.011 0.20865050 0.00052758 -0.00058620 -0.00000031 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.011 0.23386837 0.00002292 -0.00001665 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.011 0.24575395 -0.00015659 0.00018738 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.011 0.26623753 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Mu2.0001 Se1.024 In2.008 In1.013 0.12778844 0.00023238 -0.00018043 -0.00000004 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.013 0.15300631 0.00014349 -0.00014149 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.013 0.16489188 0.00071385 -0.00068407 -0.00000049 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.013 0.18537547 -0.00020000 0.00021529 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.013 0.19488286 0.00036256 -0.00039631 -0.00000014 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.013 0.22217043 0.00003093 -0.00003502 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.013 0.23793813 -0.00012824 0.00013380 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.013 0.24956085 0.00012598 -0.00014912 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.013 0.27091028 0.00003012 0.00000410 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.013 0.28630033 -0.00028397 0.00036752 -0.00000010 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.013 0.29569492 -0.00046559 0.00064057 -0.00000030 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.014 0.09531197 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Mu2.0001 Se1.036 In2.008 In1.014 0.27580885 -0.00010592 0.00013764 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.014 0.29146542 0.00025611 -0.00037215 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.015 0.08281689 0.00009302 -0.00004701 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10803476 -0.00010480 0.00008870 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.015 0.11992033 0.00012690 -0.00009760 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.015 0.14040392 -0.00024524 0.00019580 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14991131 0.00029846 -0.00026980 -0.00000008 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17719888 0.00015718 -0.00013439 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.015 0.19296658 -0.00016093 0.00019703 -0.00000003 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.015 0.20458930 -0.00000905 -0.00002591 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.015 0.22593873 -0.00015451 0.00021212 -0.00000003 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.015 0.24132878 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Mu2.0001 Se1.029 In2.008 In1.016 0.14600942 0.00004420 -0.00002748 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.016 0.16177712 -0.00021824 0.00018634 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.016 0.17339985 -0.00011770 0.00007775 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.016 0.19474927 -0.00025676 0.00034242 -0.00000009 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.016 0.21013932 -0.00006459 0.00017755 -0.00000001 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.016 0.21953391 -0.00026011 0.00035832 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.22731461 0.00002717 0.00005130 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23212431 -0.00036789 0.00041447 -0.00000015 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.24778087 -0.00018811 0.00036062 -0.00000007 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.25985441 -0.00013883 0.00016641 -0.00000002 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.016 0.26492421 0.00022248 -0.00017599 -0.00000004 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.016 0.29054871 0.00050901 -0.00065702 -0.00000033 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.017 0.03916408 0.00007499 -0.00001520 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.017 0.29591577 -0.00000748 0.00000248 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.017 0.06438196 -0.00012682 0.00005560 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.017 0.07626753 0.00002614 -0.00001495 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.017 0.09675112 -0.00011152 0.00008336 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.017 0.10625851 0.00020341 -0.00013680 -0.00000003 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.017 0.13354607 0.00003349 -0.00002087 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.017 0.14931377 -0.00023431 0.00020243 -0.00000005 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.017 0.16093650 0.00011858 -0.00010918 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.017 0.18228593 -0.00001275 0.00001345 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.017 0.19767598 -0.00019122 0.00027140 -0.00000005 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.017 0.20707057 -0.00017928 0.00022167 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.017 0.21485126 -0.00018446 0.00024033 -0.00000004 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.017 0.21966096 0.00001776 -0.00002100 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.017 0.23531753 -0.00015880 0.00026516 -0.00000004 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.017 0.24739106 -0.00015194 0.00017293 -0.00000003 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.017 0.25246087 0.00029743 -0.00030581 -0.00000009 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.017 0.27808537 0.00064291 -0.00080419 -0.00000052 VJAIM 2 Mu2.0001 Se1.041 In2.008 In1.017 0.28862959 0.00004199 -0.00005961 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27816258 0.00020487 -0.00027142 -0.00000006 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.010 0.20178781 -0.00004151 0.00004162 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22700569 -0.00021299 0.00023185 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23889126 0.00068185 -0.00083346 -0.00000057 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25937485 -0.00022464 0.00028596 -0.00000006 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.010 0.26888224 -0.00003396 0.00002624 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29616980 -0.00001475 0.00001999 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18836951 -0.00044286 0.00045911 -0.00000020 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21358739 0.00023297 -0.00025419 -0.00000006 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22547296 -0.00039266 0.00045109 -0.00000018 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24595655 0.00031919 -0.00039953 -0.00000013 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25546394 0.00042132 -0.00049233 -0.00000021 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28275151 -0.00021914 0.00026937 -0.00000006 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29851920 0.00041938 -0.00056014 -0.00000023 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.012 0.11832938 0.00020516 -0.00015687 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14354726 0.00023539 -0.00020732 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15543283 0.00036969 -0.00031715 -0.00000012 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17591642 -0.00015201 0.00015575 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18542381 0.00059953 -0.00063027 -0.00000038 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21271137 0.00004057 -0.00005671 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22847907 0.00007668 -0.00008765 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24010180 0.00042095 -0.00050286 -0.00000021 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26145122 -0.00025231 0.00032666 -0.00000008 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27684127 0.00000127 -0.00000741 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28623587 -0.00078457 0.00095900 -0.00000075 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29401656 -0.00077189 0.00100765 -0.00000078 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29882626 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Mu2.0001 Se1.035 In2.009 In1.013 0.28319463 -0.00139412 0.00179519 -0.00000250 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28800433 -0.00058567 0.00074137 -0.00000043 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07503099 -0.00023067 0.00011196 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10024887 0.00024735 -0.00015741 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11213444 0.00023883 -0.00016721 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13261803 0.00044461 -0.00034024 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14212542 -0.00000531 -0.00000102 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16941298 -0.00025881 0.00024711 -0.00000006 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18518068 0.00049962 -0.00050867 -0.00000025 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19680341 0.00022036 -0.00023784 -0.00000005 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21815283 0.00009691 -0.00006736 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23354288 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Mu2.0001 Se1.035 In2.009 In1.016 0.20703362 0.00046578 -0.00050677 -0.00000024 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21184333 -0.00033131 0.00038108 -0.00000013 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22749989 0.00054944 -0.00068809 -0.00000038 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23957343 -0.00029507 0.00034911 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24464323 -0.00042803 0.00044357 -0.00000019 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27026773 0.00030518 -0.00038143 -0.00000012 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28081195 0.00016358 -0.00020433 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01888310 -0.00016501 0.00001926 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.27563478 0.00000930 -0.00001125 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04410097 0.00006125 -0.00001748 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05598655 0.00006693 -0.00002177 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07647014 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Mu2.0001 Se1.039 In2.009 In1.017 0.23217988 -0.00038661 0.00043070 -0.00000017 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25780438 -0.00000946 0.00000882 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26834860 0.00040210 -0.00047903 -0.00000019 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29515997 -0.00008978 0.00009419 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24201008 0.00008954 -0.00008554 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27149510 -0.00002028 0.00004932 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29299205 -0.00026646 0.00035925 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27957375 0.00041210 -0.00052883 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20953362 0.00029568 -0.00032185 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23901864 0.00015138 -0.00017440 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28939006 0.00004827 -0.00005875 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19871169 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Mu2.0001 Se2.017 In1.015 In1.013 0.29352781 0.00008221 -0.00009605 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15374014 -0.00038963 0.00034344 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18322516 -0.00024012 0.00023599 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23359658 0.00003160 -0.00003568 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26105135 -0.00023781 0.00028915 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28701594 0.00033759 -0.00042248 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29606248 0.00042772 -0.00054757 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24930751 0.00022833 -0.00027300 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27879252 -0.00013571 0.00017862 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23588921 -0.00022972 0.00028346 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26537422 0.00009944 -0.00010327 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16584908 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Mu2.0001 Se2.015 In1.016 In1.014 0.15203570 -0.00032081 0.00028094 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20240712 0.00009872 -0.00009676 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22986189 -0.00008287 0.00009899 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25582648 0.00039740 -0.00047795 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26487303 0.00041655 -0.00051456 -0.00000021 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26914779 0.00006392 -0.00007856 -0.00000001 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29256737 -0.00024831 0.00032228 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11005560 0.00005929 -0.00004062 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13954061 0.00013928 -0.00011378 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18991203 -0.00007329 0.00006702 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21736680 -0.00010967 0.00011815 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24333139 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Mu2.0001 Se2.019 In1.017 In1.015 0.23991459 -0.00038040 0.00045472 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24418935 0.00025016 -0.00029623 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26760893 0.00034461 -0.00042008 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28755382 0.00050020 -0.00064237 -0.00000032 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29515721 0.00053793 -0.00068512 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06640279 0.00019504 -0.00008238 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09588781 0.00027626 -0.00016651 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14625923 -0.00012700 0.00010850 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17371400 0.00001442 -0.00001574 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19967859 -0.00030197 0.00032381 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20872513 -0.00029714 0.00032864 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21299990 0.00017529 -0.00019914 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23641948 0.00026331 -0.00030800 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25636436 0.00036455 -0.00045233 -0.00000016 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26396775 0.00043318 -0.00052480 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24006143 0.00102675 -0.00124087 -0.00000127 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26954645 0.00048695 -0.00064313 -0.00000031 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23403466 0.00022371 -0.00029425 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26351967 0.00011843 -0.00017457 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18245046 -0.00076365 0.00073784 -0.00000056 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21193547 -0.00009104 0.00002881 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26230689 -0.00039808 0.00053062 -0.00000021 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28976166 -0.00041391 0.00057809 -0.00000024 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26840164 -0.00013151 0.00013017 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29788666 -0.00000092 -0.00004890 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19550223 0.00050797 -0.00056669 -0.00000029 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22498724 0.00032740 -0.00039346 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27535866 0.00008139 -0.00002326 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14391803 -0.00027855 0.00024480 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17340304 0.00029910 -0.00028981 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22377446 -0.00008936 0.00011665 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25122923 0.00010817 -0.00010964 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27719382 0.00030002 -0.00039118 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28624036 0.00008471 -0.00010517 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29051513 -0.00014473 0.00020066 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13789125 0.00013617 -0.00010295 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16737627 -0.00007306 0.00011570 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21774769 0.00027926 -0.00033223 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24520245 0.00015362 -0.00018395 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27116704 -0.00007934 0.00012109 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28021359 -0.00006458 0.00008718 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28448835 -0.00069865 0.00087131 -0.00000061 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24812066 -0.00075455 0.00092150 -0.00000070 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27760567 0.00057458 -0.00069321 -0.00000040 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17522124 0.00000465 -0.00001749 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20470626 -0.00009552 0.00012449 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25507768 0.00022910 -0.00029417 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28253244 -0.00010095 0.00010763 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12363704 0.00078153 -0.00056645 -0.00000044 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15312206 0.00054579 -0.00047848 -0.00000026 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20349348 -0.00030879 0.00028958 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23094824 0.00025158 -0.00029397 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25691283 -0.00099727 0.00117386 -0.00000117 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26595938 -0.00098452 0.00122562 -0.00000121 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27023414 -0.00014995 0.00019423 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29365372 0.00023594 -0.00030170 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11761027 -0.00114197 0.00081051 -0.00000093 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14709528 -0.00031214 0.00025773 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19746670 -0.00001005 0.00001148 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22492147 -0.00068678 0.00077901 -0.00000054 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25088606 0.00089100 -0.00107544 -0.00000096 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25993261 0.00112123 -0.00137575 -0.00000154 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26420737 -0.00022101 0.00027420 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28762695 -0.00006707 0.00008224 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07907784 -0.00007136 0.00003720 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10856285 0.00026821 -0.00017792 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15893427 -0.00019478 0.00017319 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18638904 -0.00010827 0.00010573 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21235363 -0.00027015 0.00029638 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22140018 -0.00009442 0.00012457 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22567494 0.00031373 -0.00035877 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24909452 0.00032971 -0.00039530 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26903940 -0.00057164 0.00069195 -0.00000040 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27664279 -0.00006722 0.00008107 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3947 -0.1289 0.0148 -0.0516 0.0018 0.0010 0.0842 0.0078 0.0575 -0.0261 2 FE1 1s 0.6929 -0.2261 0.0242 -0.0966 0.0039 0.0021 0.1554 0.0149 0.1072 -0.0491 3 FE1 1s 0.4633 -0.1542 0.0347 -0.0760 0.0010 0.0011 0.1370 0.0118 0.0997 -0.0431 4 FE1 1s 0.0309 0.0054 0.0393 -0.0048 0.0207 0.0151 -0.0567 0.0284 0.0878 -0.0633 5 FE1 1s -0.0028 -0.0306 -0.0828 0.1501 -0.0998 -0.0298 0.0140 -0.1120 -0.2274 0.1928 6 FE1 1s -0.0052 0.0098 0.0106 -0.0324 -0.0162 -0.0165 0.0067 -0.0135 0.0745 -0.0024 7 FE1 2px 0.0000 0.0000 0.0013 -0.0038 -0.0455 -0.0519 -0.0035 -0.0100 -0.0316 -0.0794 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0246 -0.2985 -0.3409 -0.0231 -0.0660 -0.2099 -0.5281 9 FE1 2px -0.0002 0.0001 0.0068 -0.0136 -0.1548 -0.1771 -0.0120 -0.0193 -0.1175 -0.2967 10 FE1 2px 0.0004 -0.0010 -0.0012 -0.0016 -0.0248 -0.0064 -0.0014 0.0033 0.0000 0.0072 11 FE1 2px 0.0035 -0.0017 -0.0146 -0.0027 -0.0796 -0.1166 -0.0077 -0.0947 0.0455 0.1392 12 FE1 2pz 0.0005 -0.0010 -0.0936 0.0273 0.0002 -0.0001 0.0013 0.0056 0.0414 -0.0204 13 FE1 2pz 0.0035 -0.0062 -0.6181 0.1805 0.0013 -0.0007 0.0086 0.0372 0.2768 -0.1363 14 FE1 2pz -0.0035 -0.0014 -0.3292 0.0839 0.0016 0.0004 0.0243 0.0242 0.1847 -0.0886 15 FE1 2pz 0.0246 -0.0251 -0.0928 0.1019 -0.0128 -0.0099 -0.0605 -0.0347 -0.2617 0.1223 16 FE1 2pz 0.0297 -0.0125 -0.0468 0.0555 0.0405 0.0304 -0.0829 0.0281 -0.1709 0.0126 17 FE1 3d0 -0.0012 0.0082 0.0076 0.0527 -0.0076 -0.0086 -0.0104 0.0066 -0.0076 0.0068 18 FE1 3d0 0.0035 0.0033 0.0042 0.0180 -0.0047 -0.0047 -0.0028 0.0013 0.0086 0.0012 19 FE1 3d0 -0.0038 0.0262 0.0254 -0.0815 0.0529 0.0384 -0.0215 0.0632 0.1298 -0.1220 20 FE1 3d1+ 0.0001 -0.0005 -0.0026 -0.0039 -0.0053 -0.0133 0.0010 -0.0322 0.0093 0.0202 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0026 -0.0165 -0.0250 -0.0002 -0.0364 0.0137 0.0320 22 FE1 3d1+ -0.0020 0.0020 -0.0028 -0.0131 -0.0930 -0.1378 0.0107 -0.1001 0.0865 0.1513 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0087 0.0102 -0.0012 0.0241 -0.0097 -0.0167 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0022 0.0151 0.0192 -0.0008 0.0259 -0.0141 -0.0246 25 FE1 3d2+ -0.0035 0.0035 0.0108 -0.0082 0.0249 -0.0126 0.0096 0.0378 0.0153 -0.0234 26 FE1 4f0 -0.0002 0.0000 -0.0021 0.0005 -0.0001 -0.0001 -0.0003 -0.0002 0.0016 0.0003 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0018 0.0024 0.0003 0.0010 0.0013 0.0032 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0001 30 FE2 1s 0.1260 0.4013 -0.0140 0.0168 -0.0039 0.0005 0.0735 -0.0025 -0.0551 0.0198 31 FE2 1s 0.2241 0.7137 -0.0281 0.0309 -0.0073 0.0010 0.1389 -0.0054 -0.1104 0.0399 32 FE2 1s 0.1403 0.4543 -0.0133 0.0294 -0.0053 -0.0005 0.1150 -0.0016 -0.0724 0.0256 33 FE2 1s 0.0202 0.0287 0.0153 0.0501 -0.0177 -0.0074 -0.0944 -0.0247 -0.0030 0.0251 34 FE2 1s -0.0025 0.0216 0.0601 -0.1472 0.1089 0.0367 -0.0239 0.1167 0.1770 -0.1844 35 FE2 1s 0.0101 -0.0055 -0.0199 0.0272 0.0117 0.0107 -0.0250 0.0074 -0.0738 0.0114 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0023 -0.0653 0.0727 -0.0008 -0.0214 0.0001 -0.0085 37 FE2 2px -0.0002 -0.0005 -0.0053 -0.0155 -0.4320 0.4821 -0.0055 -0.1425 0.0009 -0.0567 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0081 -0.2196 0.2453 -0.0033 -0.0602 -0.0007 -0.0298 39 FE2 2px -0.0002 -0.0004 -0.0022 0.0003 -0.0543 -0.0005 0.0027 -0.0200 0.0150 0.0391 40 FE2 2px 0.0000 -0.0009 -0.0015 0.0029 -0.0308 0.0827 0.0028 -0.0345 -0.0165 -0.0293 41 FE2 2pz 0.0003 -0.0015 0.0242 0.0875 -0.0059 -0.0036 0.0376 0.0020 0.0167 -0.0066 42 FE2 2pz 0.0019 -0.0092 0.1600 0.5793 -0.0392 -0.0238 0.2498 0.0132 0.1123 -0.0444 43 FE2 2pz 0.0019 -0.0009 0.0858 0.2907 -0.0199 -0.0125 0.1153 0.0076 0.0770 -0.0294 44 FE2 2pz 0.0044 -0.0368 -0.0037 0.1325 -0.0129 -0.0091 0.0299 -0.0232 -0.1966 0.0889 45 FE2 2pz -0.0006 -0.0208 0.0030 0.0388 0.0157 0.0080 0.0348 0.0151 -0.0753 0.0061 46 FE2 3d0 0.0039 0.0029 0.0089 -0.0025 -0.0003 -0.0018 -0.0076 0.0029 0.0107 -0.0035 47 FE2 3d0 0.0039 0.0022 0.0029 0.0016 0.0010 0.0000 -0.0117 0.0000 -0.0097 0.0033 48 FE2 3d0 0.0103 -0.0302 -0.0406 0.0783 -0.0289 -0.0124 -0.0135 -0.0431 -0.1561 0.0954 49 FE2 3d1+ 0.0012 0.0026 0.0013 -0.0017 0.0071 -0.0254 -0.0042 0.0447 0.0022 0.0067 50 FE2 3d1+ 0.0005 0.0010 0.0002 -0.0020 0.0094 -0.0275 -0.0043 0.0369 0.0025 0.0072 51 FE2 3d1+ -0.0007 0.0012 0.0004 -0.0025 -0.0014 -0.1016 0.0034 -0.0001 0.0317 0.0652 52 FE2 3d2+ 0.0009 0.0041 -0.0013 -0.0003 0.0072 -0.0140 0.0006 0.0226 0.0016 0.0076 53 FE2 3d2+ 0.0004 0.0016 -0.0002 -0.0004 0.0062 -0.0184 0.0000 0.0179 0.0026 0.0089 54 FE2 3d2+ 0.0023 0.0019 0.0007 0.0001 0.0546 0.0508 -0.0140 0.0647 -0.0329 -0.0718 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0010 0.0014 -0.0001 0.0005 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0022 -0.0034 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0013 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0002 0.0054 0.0119 -0.0234 -0.0057 -0.0473 0.0831 0.0221 0.0180 60 H1 1s 0.0014 0.0003 -0.0160 -0.0050 -0.0416 -0.0177 -0.0159 -0.0425 0.0118 0.0517 61 H23 1s 0.0010 0.0003 0.0102 0.0278 0.0245 0.0076 -0.0890 -0.0848 0.0369 -0.0367 62 H23 1s 0.0036 0.0029 -0.0228 -0.0014 0.0444 0.0202 -0.0417 0.0386 -0.0403 -0.0402 63 O1 1s -0.0214 -0.0094 -0.0709 -0.0750 0.1565 0.0261 0.1933 -0.3121 -0.0892 -0.0545 64 O1 1s 0.0240 0.0102 0.0797 0.0867 -0.2243 -0.0446 -0.2241 0.3292 0.1203 0.1002 65 O1 2px -0.0105 -0.0049 -0.0233 -0.0124 0.0210 -0.0003 -0.0075 0.0281 0.0070 0.0150 66 O1 2px -0.0105 -0.0056 -0.0140 -0.0108 0.0432 0.0070 0.0075 0.0312 0.0007 -0.0129 67 O1 2px -0.0006 -0.0004 0.0157 0.0102 0.0585 0.0216 -0.0028 0.0807 -0.0125 -0.0589 68 O1 2pz 0.0071 -0.0137 0.0119 -0.0079 -0.0022 -0.0502 -0.0237 0.0184 -0.0078 0.0049 69 O1 2pz 0.0057 -0.0103 0.0085 -0.0057 -0.0052 -0.0589 -0.0203 0.0095 -0.0025 0.0183 70 O1 2pz -0.0112 0.0317 0.0556 -0.1113 0.0717 0.1187 -0.0056 0.0938 0.1617 -0.2150 71 O1 3d0 0.0001 0.0001 -0.0009 -0.0008 0.0002 0.0006 0.0020 -0.0046 -0.0010 -0.0008 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 0.0000 0.0036 0.0004 0.0012 0.0023 -0.0022 73 O1 3d2+ 0.0007 0.0004 0.0029 0.0031 -0.0059 -0.0010 -0.0073 0.0117 0.0033 0.0026 74 O23 1s -0.0425 -0.0191 -0.1397 -0.1748 -0.1516 -0.0289 0.3495 0.3146 -0.1596 0.1342 75 O23 1s 0.0493 0.0238 0.1638 0.2089 0.2219 0.0507 -0.4150 -0.3303 0.1691 -0.1964 76 O23 2px 0.0112 0.0050 0.0244 0.0099 -0.0377 -0.0026 0.0057 0.0255 0.0041 0.0177 77 O23 2px 0.0110 0.0062 0.0179 0.0102 -0.0113 0.0022 -0.0101 0.0275 -0.0049 -0.0015 78 O23 2px -0.0003 0.0059 0.0037 -0.0037 0.1310 0.0535 -0.0051 0.1649 -0.0613 -0.1311 79 O23 2py 0.0164 0.0081 0.0388 0.0264 0.0398 -0.0033 0.0190 0.0181 -0.0072 0.0127 80 O23 2py 0.0181 0.0091 0.0224 0.0296 0.0472 -0.0008 -0.0121 0.0123 -0.0246 0.0074 81 O23 2py -0.0015 -0.0007 -0.0185 -0.0087 -0.0259 -0.0261 0.0117 -0.0228 -0.0075 0.0494 82 O23 2pz 0.0141 -0.0243 0.0198 -0.0134 0.0019 0.0497 -0.0382 -0.0163 -0.0133 0.0055 83 O23 2pz 0.0105 -0.0197 0.0163 -0.0070 0.0055 0.0622 -0.0297 -0.0056 -0.0235 -0.0100 84 O23 2pz -0.0288 0.0700 0.1140 -0.2576 0.0255 -0.0969 0.0144 0.0420 0.5090 -0.1378 85 O23 3d2- 0.0013 0.0007 0.0052 0.0059 0.0040 0.0006 -0.0116 -0.0107 0.0055 -0.0045 86 O23 3d1- 0.0005 -0.0015 -0.0003 -0.0002 0.0002 0.0041 -0.0005 0.0007 -0.0055 0.0008 87 O23 3d0 0.0002 0.0003 -0.0015 -0.0016 -0.0001 -0.0006 0.0037 0.0045 -0.0017 0.0016 88 O23 3d1+ 0.0002 -0.0009 0.0001 -0.0003 -0.0002 0.0000 -0.0002 -0.0005 -0.0023 0.0012 89 O23 3d2+ -0.0008 -0.0003 -0.0029 -0.0036 -0.0043 -0.0006 0.0067 0.0059 -0.0029 0.0025 90 N12 1s 0.0162 -0.0046 -0.0361 0.0263 -0.0317 -0.0359 -0.0464 -0.0421 -0.0560 0.0763 91 N12 2px -0.0347 0.0103 0.0845 -0.0629 0.0770 0.0857 0.1085 0.1029 0.1342 -0.1871 92 N12 2px -0.0331 0.0125 0.0856 -0.0612 0.1382 0.1604 0.0952 0.1572 0.0956 -0.2747 93 N12 2py -0.0604 0.0180 0.1470 -0.1087 0.1378 0.1542 0.1886 0.1814 0.2308 -0.3301 94 N12 2py -0.0558 0.0229 0.1390 -0.1140 0.1415 0.1443 0.1644 0.1874 0.2309 -0.3267 95 N12 2pz -0.0488 0.0147 0.1183 -0.0867 0.1127 0.1256 0.1526 0.1480 0.1853 -0.2682 96 N12 2pz -0.0624 0.0165 0.1525 -0.1077 0.1182 0.1403 0.1943 0.1610 0.2425 -0.3085 97 N3 1s 0.0076 -0.0022 -0.0133 0.0173 0.0337 0.0384 -0.0238 0.0333 -0.0603 -0.0322 98 N3 2px 0.0190 -0.0055 -0.0362 0.0473 0.0895 0.1016 -0.0640 0.0888 -0.1643 -0.0858 99 N3 2px 0.0108 -0.0061 -0.0205 0.0436 0.1036 0.1182 -0.0378 0.1066 -0.1552 -0.1171 100 N3 2pz -0.0358 0.0106 0.0669 -0.0894 -0.1808 -0.2049 0.1210 -0.1802 0.3196 0.1795 101 N3 2pz -0.0466 0.0128 0.0871 -0.1102 -0.2221 -0.2582 0.1543 -0.2200 0.3963 0.2221 102 N45 1s 0.0046 0.0139 -0.0046 -0.0302 -0.0125 0.0202 -0.0346 -0.0144 0.0377 -0.0158 103 N45 2px -0.0096 -0.0302 0.0102 0.0732 0.0299 -0.0471 0.0812 0.0343 -0.0958 0.0396 104 N45 2px -0.0075 -0.0293 0.0054 0.0696 0.0441 -0.1049 0.0666 0.0382 -0.0838 0.0676 105 N45 2py -0.0167 -0.0523 0.0178 0.1264 0.0554 -0.0863 0.1397 0.0628 -0.1658 0.0681 106 N45 2py -0.0105 -0.0476 0.0062 0.1147 0.0539 -0.0605 0.1018 0.0605 -0.1668 0.0539 107 N45 2pz 0.0134 0.0423 -0.0143 -0.1011 -0.0462 0.0710 -0.1123 -0.0518 0.1334 -0.0549 108 N45 2pz 0.0171 0.0469 -0.0218 -0.1276 -0.0438 0.0844 -0.1376 -0.0531 0.1497 -0.0697 109 N6 1s 0.0026 0.0076 -0.0015 -0.0158 0.0169 -0.0205 -0.0197 0.0179 0.0202 -0.0055 110 N6 2px 0.0110 0.0334 -0.0065 -0.0764 0.0844 -0.0985 -0.0932 0.0896 0.1004 -0.0307 111 N6 2px 0.0079 0.0316 0.0006 -0.0723 0.1004 -0.1054 -0.0764 0.1046 0.0984 -0.0392 112 N6 2pz 0.0076 0.0233 -0.0045 -0.0525 0.0609 -0.0706 -0.0647 0.0641 0.0692 -0.0214 113 N6 2pz 0.0089 0.0254 -0.0075 -0.0639 0.0571 -0.0887 -0.0739 0.0589 0.0849 -0.0093 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9849 1.9815 1.9745 1.9730 1.9715 1.9689 1.9678 1.8541 1.0178 1 FE1 1s 0.0105 -0.0015 0.0029 -0.0347 -0.0410 0.0077 0.0179 0.0069 -0.0035 0.0003 2 FE1 1s 0.0130 -0.0021 0.0047 -0.0700 -0.0841 0.0158 0.0340 0.0139 -0.0062 0.0017 3 FE1 1s 0.0442 -0.0054 -0.0023 -0.0550 -0.0607 0.0117 0.0456 0.0131 -0.0142 -0.0039 4 FE1 1s -0.0213 0.0149 0.0672 0.0886 0.0655 -0.0180 -0.1535 -0.0301 0.0487 0.0171 5 FE1 1s 0.0678 -0.1250 -0.0235 -0.1842 -0.1356 0.0240 0.3513 0.0491 -0.0103 0.0020 6 FE1 1s -0.0394 -0.0052 0.0010 -0.0022 0.0036 -0.0003 -0.0172 -0.0082 0.0062 -0.0008 7 FE1 2px 0.0000 -0.0014 -0.0005 -0.0068 0.0016 -0.0134 0.0002 -0.0075 -0.0005 -0.0006 8 FE1 2px 0.0002 -0.0095 -0.0030 -0.0467 0.0108 -0.0925 0.0015 -0.0522 -0.0034 -0.0042 9 FE1 2px 0.0009 -0.0025 -0.0021 -0.0179 0.0013 -0.0451 0.0015 -0.0198 -0.0008 0.0043 10 FE1 2px -0.0018 -0.0297 -0.0067 0.0044 0.0152 0.0506 -0.0174 0.0653 -0.0007 0.0095 11 FE1 2px -0.0015 0.0612 -0.0092 -0.0185 0.0112 0.0028 -0.0040 -0.0119 -0.0045 -0.0240 12 FE1 2pz 0.0182 -0.0013 0.0007 0.0100 0.0133 -0.0023 -0.0011 -0.0011 -0.0002 0.0001 13 FE1 2pz 0.1224 -0.0085 0.0047 0.0688 0.0912 -0.0161 -0.0074 -0.0079 -0.0012 0.0011 14 FE1 2pz 0.0731 -0.0060 0.0039 0.0390 0.0490 -0.0082 -0.0144 -0.0064 0.0029 0.0012 15 FE1 2pz 0.0259 0.0035 -0.0246 -0.0571 -0.0300 0.0081 0.1447 0.0280 -0.0511 -0.0271 16 FE1 2pz -0.0230 0.0301 0.0005 0.0236 0.0133 -0.0013 -0.0210 0.0056 -0.0129 -0.0026 17 FE1 3d0 -0.0218 0.0248 0.8076 -0.0333 -0.0244 -0.0044 -0.1664 -0.0404 0.0695 0.0691 18 FE1 3d0 -0.0182 0.0091 0.3192 -0.0125 -0.0094 -0.0026 -0.0720 -0.0177 0.0361 0.0273 19 FE1 3d0 -0.1199 0.0236 0.0519 0.0395 0.0064 -0.0006 -0.1397 -0.0156 0.0235 0.0202 20 FE1 3d1+ 0.0015 0.0017 -0.0627 -0.0248 0.0124 -0.0479 0.0133 -0.0182 -0.0115 0.5310 21 FE1 3d1+ -0.0001 0.0041 -0.0270 -0.0178 0.0092 -0.0232 0.0066 -0.0194 -0.0059 0.1702 22 FE1 3d1+ 0.0163 0.0819 0.0008 -0.0088 -0.0071 -0.0312 0.0184 -0.0434 0.0027 -0.0557 23 FE1 3d2+ -0.0006 -0.0007 0.0045 -0.0132 0.0185 0.0443 -0.0070 0.0234 -0.0002 -0.1375 24 FE1 3d2+ -0.0009 -0.0056 0.0031 -0.0128 0.0142 0.0263 -0.0063 0.0161 -0.0009 -0.0380 25 FE1 3d2+ 0.0137 0.0876 -0.0040 0.0247 -0.0164 0.0108 0.0111 0.0172 0.0061 0.0239 26 FE1 4f0 0.0008 0.0000 -0.0008 0.0006 0.0005 -0.0001 -0.0013 -0.0004 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0003 -0.0006 0.0000 0.0001 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0020 0.0002 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0007 -0.0001 -0.0012 -0.0003 0.0003 0.0001 30 FE2 1s 0.0723 -0.0040 -0.0192 -0.0061 -0.0249 0.0068 -0.0605 -0.0102 0.0026 0.0025 31 FE2 1s 0.1376 -0.0085 -0.0412 -0.0134 -0.0530 0.0141 -0.1267 -0.0217 0.0045 0.0051 32 FE2 1s 0.1328 -0.0021 -0.0211 -0.0050 -0.0331 0.0097 -0.1000 -0.0186 0.0096 0.0045 33 FE2 1s -0.0154 -0.0175 0.0474 -0.0318 0.0493 -0.0183 0.3476 0.0677 -0.0610 -0.0285 34 FE2 1s -0.0800 0.1262 -0.0074 0.1665 0.1016 -0.0126 -0.4087 -0.0577 0.0120 0.0020 35 FE2 1s 0.0025 0.0077 -0.0024 0.0045 -0.0021 -0.0013 0.0210 0.0088 -0.0048 -0.0005 36 FE2 2px 0.0011 0.0498 -0.0014 -0.0067 0.0051 -0.0030 -0.0054 0.0154 -0.0002 -0.0001 37 FE2 2px 0.0076 0.3364 -0.0096 -0.0461 0.0351 -0.0206 -0.0372 0.1074 -0.0018 -0.0004 38 FE2 2px 0.0049 0.1828 -0.0050 -0.0153 0.0107 -0.0108 -0.0141 0.0388 0.0008 0.0005 39 FE2 2px -0.0005 -0.0714 0.0064 0.0300 -0.0347 -0.0119 0.0414 -0.1194 0.0082 -0.0162 40 FE2 2px -0.0153 -0.2337 0.0092 -0.0144 0.0191 0.0289 -0.0011 -0.0012 -0.0067 -0.0039 41 FE2 2pz -0.0483 0.0028 -0.0125 -0.0037 -0.0097 0.0021 -0.0143 -0.0019 -0.0004 -0.0002 42 FE2 2pz -0.3260 0.0186 -0.0852 -0.0258 -0.0672 0.0143 -0.0994 -0.0133 -0.0026 -0.0016 43 FE2 2pz -0.1900 0.0091 -0.0366 -0.0082 -0.0265 0.0056 -0.0502 -0.0081 0.0061 0.0025 44 FE2 2pz 0.2508 0.0059 0.0230 -0.0250 0.0307 -0.0069 0.1915 0.0327 -0.0550 -0.0266 45 FE2 2pz 0.1280 0.0222 -0.0002 0.0312 0.0102 -0.0053 -0.0257 0.0018 -0.0043 -0.0027 46 FE2 3d0 -0.0042 0.0053 0.0365 0.0575 0.0391 -0.0062 -0.0701 -0.0154 -0.7562 -0.3625 47 FE2 3d0 -0.0043 0.0029 0.0114 0.0197 0.0192 -0.0041 -0.0189 -0.0041 -0.2128 -0.0938 48 FE2 3d0 0.0722 -0.0384 0.0065 -0.0466 0.0113 0.0101 0.0368 -0.0110 -0.0196 -0.0108 49 FE2 3d1+ 0.0038 0.1110 -0.0010 0.0661 -0.0481 0.0223 0.0351 -0.1349 -0.2749 0.2698 50 FE2 3d1+ 0.0024 0.1020 -0.0025 0.0372 -0.0325 0.0063 0.0233 -0.0737 -0.0727 0.0701 51 FE2 3d1+ 0.0238 0.2028 -0.0038 0.0246 -0.0337 -0.0275 0.0275 -0.0303 0.0112 -0.0225 52 FE2 3d2+ 0.0037 0.0691 -0.0089 -0.0386 0.0072 0.0116 0.0344 -0.1302 0.3684 -0.5441 53 FE2 3d2+ 0.0049 0.0655 -0.0042 -0.0207 0.0077 0.0047 0.0138 -0.0725 0.0968 -0.1314 54 FE2 3d2+ -0.0216 0.0222 -0.0001 0.0099 -0.0037 0.0049 -0.0054 -0.0419 0.0005 0.0357 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 -0.0026 -0.0004 0.0009 0.0003 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0018 0.0000 -0.0007 0.0002 -0.0003 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0008 0.0009 0.0012 0.0008 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0003 0.0001 0.0000 0.0023 0.0004 -0.0003 -0.0002 59 H1 1s 0.0238 -0.0105 -0.0055 -0.1174 -0.0900 -0.1510 -0.0725 0.0590 -0.0143 -0.0164 60 H1 1s -0.0313 -0.0637 0.0001 -0.0511 -0.0324 -0.0565 -0.0398 0.0188 -0.0082 -0.0276 61 H23 1s 0.0454 -0.0002 0.0011 -0.0794 -0.2128 0.2075 -0.0695 -0.0695 -0.0165 0.0062 62 H23 1s -0.0541 0.0611 -0.0016 -0.0285 -0.0950 0.0831 -0.0368 -0.0272 -0.0009 0.0261 63 O1 1s -0.1021 0.0461 0.0134 0.0136 -0.0122 -0.0490 -0.0154 0.0206 -0.0058 -0.0306 64 O1 1s 0.1170 -0.1075 -0.0357 -0.0326 0.0488 0.1042 0.0213 -0.0349 0.0070 0.0533 65 O1 2px 0.0045 -0.0071 -0.0244 -0.2424 -0.1886 -0.3207 -0.1568 0.1296 -0.0268 -0.0373 66 O1 2px 0.0181 0.0295 -0.0043 -0.1921 -0.1512 -0.2699 -0.1332 0.1077 -0.0272 -0.0432 67 O1 2px 0.0333 0.0843 0.0198 -0.0213 -0.0160 -0.0596 -0.0097 0.0233 -0.0015 -0.0019 68 O1 2pz 0.0214 0.0192 -0.0369 0.1181 0.1326 0.1828 -0.3606 0.3329 0.0586 0.0215 69 O1 2pz 0.0200 0.0430 -0.0281 0.1011 0.1038 0.1457 -0.2854 0.2699 0.0525 0.0234 70 O1 2pz -0.1296 -0.1125 0.0142 0.0754 0.0594 0.0436 -0.1975 0.0203 0.0237 0.0402 71 O1 3d0 -0.0016 -0.0004 -0.0010 0.0044 0.0039 0.0074 0.0063 -0.0057 0.0008 0.0007 72 O1 3d1+ -0.0013 -0.0029 0.0012 0.0012 0.0011 0.0026 0.0020 -0.0009 0.0003 0.0022 73 O1 3d2+ 0.0038 -0.0024 0.0010 -0.0086 -0.0048 -0.0097 -0.0042 0.0031 -0.0013 -0.0017 74 O23 1s -0.2086 -0.0202 0.0119 -0.0005 0.0129 0.0494 -0.0080 -0.0207 -0.0060 0.0256 75 O23 1s 0.2401 0.0748 -0.0512 0.0357 -0.0191 -0.1055 0.0214 0.0356 0.0211 -0.0423 76 O23 2px -0.0026 -0.0226 0.0388 0.6049 -0.1858 -0.3979 0.1349 0.2180 0.0769 -0.0590 77 O23 2px -0.0134 0.0121 0.0174 0.4970 -0.1626 -0.3367 0.1099 0.1840 0.0748 -0.0514 78 O23 2px -0.0184 0.1950 -0.0161 0.1186 -0.0835 -0.0825 0.0261 0.0439 0.0254 0.0399 79 O23 2py -0.0015 0.0201 0.0067 -0.1629 0.6198 -0.2781 0.0898 0.0459 -0.0102 0.0141 80 O23 2py -0.0211 0.0402 -0.0172 -0.1400 0.4961 -0.2277 0.0839 0.0382 -0.0042 0.0040 81 O23 2py -0.0302 -0.0082 -0.0355 -0.0512 0.0656 -0.0320 -0.0021 0.0047 -0.0001 -0.0238 82 O23 2pz 0.0274 -0.0313 -0.0814 0.2077 0.0955 -0.2055 -0.4812 -0.5321 0.0798 0.0353 83 O23 2pz 0.0250 -0.0544 -0.0562 0.1693 0.0836 -0.1681 -0.3857 -0.4289 0.0674 0.0254 84 O23 2pz -0.2043 0.2216 0.0033 0.1446 0.0775 -0.0673 -0.3496 -0.1104 0.0498 -0.0095 85 O23 3d2- 0.0067 0.0010 0.0024 -0.0048 -0.0102 0.0127 -0.0033 -0.0045 -0.0015 0.0009 86 O23 3d1- 0.0015 -0.0032 -0.0017 0.0012 -0.0030 0.0022 -0.0016 -0.0004 -0.0012 0.0017 87 O23 3d0 -0.0028 0.0009 -0.0021 0.0026 0.0088 -0.0094 0.0068 0.0075 0.0004 -0.0004 88 O23 3d1+ 0.0015 -0.0005 -0.0013 -0.0027 0.0013 0.0022 -0.0020 -0.0020 -0.0003 -0.0001 89 O23 3d2+ -0.0039 -0.0009 -0.0013 0.0012 0.0080 -0.0039 0.0022 0.0007 0.0001 -0.0001 90 N12 1s -0.0326 0.0076 -0.0043 -0.0104 -0.0035 -0.0020 0.0106 -0.0023 -0.0038 -0.0064 91 N12 2px 0.0761 -0.0160 0.0044 0.0253 0.0110 0.0072 -0.0261 0.0091 0.0087 0.0221 92 N12 2px 0.0519 -0.0412 0.0183 0.0319 0.0119 -0.0037 -0.0445 0.0037 0.0087 0.0459 93 N12 2py 0.1320 -0.0288 0.0094 0.0460 0.0158 0.0061 -0.0440 0.0080 0.0153 0.0322 94 N12 2py 0.0978 0.0007 0.0265 0.0542 0.0192 0.0112 -0.0635 0.0115 0.0180 0.0544 95 N12 2pz 0.1056 -0.0224 0.0264 0.0318 0.0120 0.0063 -0.0374 0.0060 0.0132 0.0295 96 N12 2pz 0.1463 -0.0434 0.0007 0.0530 0.0307 0.0063 -0.0528 0.0098 0.0171 0.0503 97 N3 1s -0.0172 -0.0032 -0.0010 0.0027 -0.0061 0.0033 0.0054 0.0075 -0.0008 0.0051 98 N3 2px -0.0461 -0.0069 0.0071 0.0069 -0.0175 0.0083 0.0124 0.0194 -0.0010 0.0113 99 N3 2px -0.0163 -0.0104 -0.0052 0.0053 -0.0199 0.0086 0.0264 0.0236 -0.0006 0.0364 100 N3 2pz 0.0869 0.0148 0.0045 -0.0135 0.0326 -0.0170 -0.0290 -0.0389 0.0042 -0.0361 101 N3 2pz 0.1183 0.0317 -0.0063 -0.0140 0.0466 -0.0239 -0.0338 -0.0566 0.0060 -0.0672 102 N45 1s -0.0875 -0.0686 0.0000 -0.0018 0.0081 0.0038 -0.0165 0.0016 0.0022 0.0006 103 N45 2px 0.2158 0.1687 0.0013 0.0019 -0.0171 -0.0109 0.0428 -0.0084 -0.0007 -0.0038 104 N45 2px 0.1995 0.2994 -0.0010 0.0064 -0.0245 -0.0200 0.0430 0.0202 -0.0029 -0.0056 105 N45 2py 0.3734 0.3065 0.0018 0.0074 -0.0317 -0.0160 0.0722 -0.0004 -0.0088 0.0034 106 N45 2py 0.2944 0.2498 0.0042 -0.0048 -0.0198 -0.0139 0.0650 -0.0180 -0.0087 0.0066 107 N45 2pz -0.3004 -0.2523 -0.0010 -0.0042 0.0225 0.0126 -0.0512 0.0039 0.0116 0.0037 108 N45 2pz -0.3703 -0.2868 -0.0034 -0.0146 0.0515 0.0292 -0.1419 -0.0218 0.0024 -0.0008 109 N6 1s -0.0385 0.0720 -0.0033 0.0065 -0.0046 -0.0043 -0.0060 -0.0061 0.0039 0.0016 110 N6 2px -0.1890 0.3625 -0.0177 0.0306 -0.0223 -0.0207 -0.0332 -0.0262 0.0165 0.0099 111 N6 2px -0.1541 0.4084 -0.0200 0.0337 -0.0243 -0.0263 -0.0388 -0.0200 0.0228 0.0154 112 N6 2pz -0.1301 0.2600 -0.0126 0.0179 -0.0139 -0.0133 -0.0199 -0.0164 0.0168 0.0070 113 N6 2pz -0.1531 0.2841 -0.0136 0.0269 -0.0167 -0.0207 -0.0509 -0.0259 0.0147 0.0036 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9916 0.1586 0.0241 0.0215 0.0209 0.0189 0.0177 0.0171 0.0128 1 FE1 1s -0.0003 -0.0021 -0.0001 0.0248 -0.1096 0.0181 -0.0013 -0.0245 -0.0096 0.0669 2 FE1 1s -0.0006 -0.0048 -0.0005 0.0667 -0.2919 0.0481 -0.0046 -0.0560 -0.0232 0.2036 3 FE1 1s -0.0012 -0.0041 0.0004 0.0232 -0.0868 0.0150 0.0035 -0.0536 -0.0183 -0.0232 4 FE1 1s 0.0067 0.0096 -0.0099 -0.1670 0.6386 -0.0765 -0.0088 0.2611 0.0923 -0.3410 5 FE1 1s -0.0155 0.0384 0.0652 1.0693 -0.9293 0.0716 -0.0119 -0.3631 0.0239 -0.1330 6 FE1 1s -0.0033 0.0091 0.0030 0.0144 -0.0321 -0.0034 -0.0029 -0.0047 0.0088 -0.0050 7 FE1 2px -0.0001 0.0017 -0.0001 -0.0006 -0.0017 -0.0093 -0.0081 -0.0023 0.0166 0.0000 8 FE1 2px -0.0008 0.0124 -0.0007 -0.0051 -0.0139 -0.0752 -0.0673 -0.0195 0.1372 -0.0001 9 FE1 2px 0.0023 -0.0025 -0.0013 0.0025 0.0052 0.0241 0.0040 0.0053 -0.0335 0.0008 10 FE1 2px 0.0030 -0.0289 0.0341 0.0004 0.0099 0.0403 0.1866 0.0633 -0.3538 0.0048 11 FE1 2px -0.0160 0.0313 -0.0132 -0.0125 -0.0092 -0.0570 -0.0124 -0.0001 -0.0003 -0.0015 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0040 0.0137 -0.0022 0.0005 0.0057 0.0012 -0.0075 13 FE1 2pz 0.0002 -0.0031 -0.0004 0.0314 0.1128 -0.0180 0.0039 0.0468 0.0097 -0.0646 14 FE1 2pz 0.0001 0.0001 0.0005 -0.0168 -0.0013 -0.0004 -0.0011 -0.0110 0.0006 0.0277 15 FE1 2pz -0.0012 -0.0042 0.0028 0.0769 -0.1982 0.0066 0.0098 -0.1275 -0.0476 0.0507 16 FE1 2pz 0.0086 -0.0193 -0.0143 -0.1869 0.1639 -0.0120 0.0059 0.0798 -0.0125 0.0665 17 FE1 3d0 -0.0102 -0.0310 0.0089 -0.1552 -0.0821 0.0122 0.0307 -0.4061 -0.0959 -0.3679 18 FE1 3d0 -0.0046 -0.0037 0.0017 0.1298 0.0786 -0.0092 -0.0417 0.5215 0.1300 0.5776 19 FE1 3d0 0.0084 -0.0186 -0.0120 -0.1746 0.1259 0.0153 -0.0044 0.1991 0.0121 0.1260 20 FE1 3d1+ -0.2038 -0.6713 -0.0049 0.0045 0.0234 0.0615 -0.0435 0.0242 -0.0119 0.0283 21 FE1 3d1+ -0.0700 -0.2098 -0.0027 -0.0079 -0.0149 -0.0262 0.0655 -0.0341 -0.0008 -0.0488 22 FE1 3d1+ -0.0366 0.0823 -0.0443 0.0204 -0.0053 -0.0042 -0.1073 -0.0371 0.1742 -0.0069 23 FE1 3d2+ -0.8552 0.1753 -0.0043 0.0005 0.0145 0.0788 -0.0180 -0.0152 0.0419 -0.0041 24 FE1 3d2+ -0.2587 0.0475 0.0027 -0.0023 -0.0105 -0.0596 -0.0076 0.0128 -0.0186 0.0106 25 FE1 3d2+ 0.0098 -0.0306 -0.0412 0.0194 0.0051 0.0361 0.0359 -0.0099 -0.0545 -0.0328 26 FE1 4f0 0.0000 0.0003 0.0001 -0.0065 -0.0083 0.0013 -0.0006 -0.0040 -0.0001 0.0044 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0007 0.0021 -0.0022 -0.0008 0.0062 0.0004 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0010 0.0050 -0.0002 -0.0003 -0.0007 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 0.0000 0.0001 -0.0001 0.0005 0.0001 -0.0020 30 FE2 1s 0.0000 0.0020 -0.0029 -0.1374 -0.0234 0.0096 -0.0028 -0.0050 -0.0065 0.0695 31 FE2 1s -0.0001 0.0040 -0.0071 -0.3750 -0.0612 0.0274 -0.0073 -0.0162 -0.0207 0.1986 32 FE2 1s 0.0000 0.0030 -0.0026 -0.1027 -0.0223 0.0026 -0.0037 0.0121 0.0074 0.0411 33 FE2 1s -0.0030 -0.0103 0.0255 1.2087 0.1105 -0.0687 0.0284 -0.0808 0.0055 -0.6983 34 FE2 1s 0.0164 -0.0435 -0.0684 -1.3332 0.8264 -0.0580 0.0107 0.3486 -0.0408 0.3783 35 FE2 1s 0.0024 -0.0059 -0.0039 -0.0052 0.0262 0.0095 0.0013 -0.0048 -0.0095 -0.0092 36 FE2 2px 0.0006 0.0002 0.0012 0.0002 -0.0021 -0.0148 0.0057 0.0053 -0.0215 -0.0003 37 FE2 2px 0.0044 0.0015 0.0082 0.0021 -0.0166 -0.1198 0.0459 0.0440 -0.1774 -0.0027 38 FE2 2px 0.0018 -0.0002 -0.0097 -0.0008 0.0057 0.0365 -0.0194 -0.0133 0.0520 0.0011 39 FE2 2px -0.0229 0.0246 -0.0196 0.0042 0.0274 0.2647 -0.1050 -0.1181 0.5055 0.0096 40 FE2 2px 0.0043 -0.0110 0.0778 -0.0028 -0.0061 -0.0409 0.0198 0.0127 -0.0074 0.0083 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0092 -0.0122 0.0026 0.0002 -0.0116 -0.0037 -0.0082 42 FE2 2pz 0.0002 -0.0006 -0.0004 -0.0754 -0.0987 0.0217 0.0013 -0.0943 -0.0299 -0.0672 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0120 0.0244 -0.0044 -0.0025 0.0477 0.0150 0.0613 44 FE2 2pz 0.0002 -0.0106 -0.0003 0.3240 0.1880 -0.0729 0.0141 0.0770 0.0180 -0.0661 45 FE2 2pz 0.0027 -0.0090 -0.0135 -0.1946 0.1731 0.0095 0.0015 0.0306 -0.0200 0.0173 46 FE2 3d0 0.0017 -0.2804 -0.0737 0.0509 -0.1465 0.0043 0.0085 -0.2047 -0.0099 -0.0852 47 FE2 3d0 0.0005 -0.0719 -0.0189 -0.0416 0.1521 0.0188 -0.0089 0.2367 -0.0080 0.0862 48 FE2 3d0 0.0003 0.0122 0.0300 0.0752 0.0198 -0.1001 0.0015 0.0724 0.0346 0.0159 49 FE2 3d1+ -0.0105 0.2128 0.7695 -0.0021 -0.0287 -0.0902 0.0111 -0.0220 -0.0320 -0.0193 50 FE2 3d1+ -0.0064 0.0549 0.1633 -0.0042 0.0397 0.0682 -0.0065 0.0575 -0.0002 0.0377 51 FE2 3d1+ -0.0175 0.0290 -0.1076 0.0293 0.0111 0.1527 -0.0520 -0.0521 0.1703 -0.0094 52 FE2 3d2+ -0.0053 -0.4333 0.4224 0.0034 0.0340 0.0840 0.0148 0.0576 -0.1218 0.0238 53 FE2 3d2+ -0.0033 -0.0974 0.0850 0.0009 -0.0494 -0.0949 -0.0052 -0.0825 0.1055 -0.0445 54 FE2 3d2+ 0.0106 -0.0155 -0.0353 -0.0338 0.0061 -0.0101 -0.0175 -0.0213 0.1505 0.0154 55 FE2 4f0 0.0000 0.0002 0.0000 0.0000 0.0062 -0.0005 0.0001 0.0067 0.0018 0.0079 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0002 0.0016 0.0010 0.0012 0.0022 -0.0059 0.0017 57 FE2 4f2+ 0.0001 0.0005 -0.0008 -0.0003 -0.0001 -0.0042 -0.0009 0.0010 0.0021 0.0002 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0016 -0.0017 0.0015 -0.0010 -0.0002 0.0022 -0.0018 59 H1 1s -0.0026 0.0151 0.0268 -0.0021 -0.0486 0.0055 -0.3267 0.2120 -0.0905 -0.1387 60 H1 1s -0.0101 0.0275 0.0359 -0.0845 -0.1339 -0.0210 -0.3882 0.1642 -0.1274 -0.0781 61 H23 1s 0.0021 -0.0253 -0.0294 -0.0267 -0.1291 0.0542 0.2791 0.4184 0.2051 -0.2754 62 H23 1s 0.0103 -0.0298 -0.0375 -0.1700 -0.3090 0.1327 0.3441 0.3108 0.1965 -0.1538 63 O1 1s -0.0155 0.0290 0.0589 0.1120 0.1532 0.0842 -0.2016 0.1632 -0.0357 -0.3622 64 O1 1s 0.0296 -0.0437 -0.0493 -0.0509 -0.0277 -0.0751 0.1540 -0.0912 -0.0230 -0.0766 65 O1 2px -0.0117 0.0308 0.0913 0.1868 0.4003 0.0933 0.6392 -0.2187 0.2157 0.1628 66 O1 2px -0.0135 0.0371 0.0627 0.0221 -0.0342 -0.0339 -0.1351 0.0846 -0.0137 -0.0515 67 O1 2px 0.0022 0.0053 -0.0120 0.0729 0.0319 -0.0187 -0.0144 0.0591 0.0099 -0.0221 68 O1 2pz 0.0388 -0.0517 0.1546 0.3616 -0.2315 0.0800 -0.2593 -0.1495 0.6161 0.0607 69 O1 2pz 0.0378 -0.0517 0.0787 -0.0964 0.1188 -0.0147 0.1619 0.0796 -0.3400 -0.0497 70 O1 2pz 0.0249 -0.0531 0.0392 -0.3800 0.2572 -0.0180 0.1058 0.1483 -0.1318 0.0725 71 O1 3d0 -0.0012 -0.0010 -0.0011 -0.0048 -0.0187 -0.0052 0.0225 -0.0469 0.0133 -0.0239 72 O1 3d1+ 0.0011 -0.0028 0.0058 0.0086 0.0007 0.0010 0.0048 0.0067 -0.0068 0.0055 73 O1 3d2+ -0.0004 0.0018 0.0050 0.0124 0.0195 -0.0036 -0.0418 0.0557 -0.0068 -0.0177 74 O23 1s 0.0159 -0.0342 -0.0594 0.2176 0.2327 -0.1428 0.1932 0.3585 0.1695 -0.7435 75 O23 1s -0.0314 0.0552 0.0483 -0.0744 0.0053 0.0557 -0.1283 -0.2111 -0.0375 -0.1389 76 O23 2px -0.0765 -0.0507 0.0315 -0.2538 -0.5692 -0.7997 0.3992 0.2509 0.2996 -0.1196 77 O23 2px -0.0756 -0.0401 0.0179 0.0064 0.1316 0.5602 -0.1574 -0.1151 -0.1439 0.0228 78 O23 2px 0.0050 -0.0375 -0.0824 -0.0152 0.0100 0.3319 -0.0685 -0.0906 -0.0498 -0.0013 79 O23 2py 0.0306 0.0871 0.0931 -0.3327 -0.5698 0.8734 0.4027 0.3500 0.1445 -0.2457 80 O23 2py 0.0253 0.0941 0.0596 -0.0303 -0.0195 -0.3879 -0.0353 -0.1143 0.0241 0.1065 81 O23 2py -0.0060 0.0403 0.0234 -0.1015 -0.0978 -0.1526 0.0225 -0.0818 -0.0032 0.0525 82 O23 2pz -0.0423 0.0856 -0.1357 0.7886 -0.4690 0.0006 0.2557 0.0813 -0.6122 0.1088 83 O23 2pz -0.0425 0.0781 -0.0668 -0.2387 0.2307 -0.0153 -0.1556 -0.0302 0.3481 -0.0653 84 O23 2pz -0.0173 0.0242 -0.0962 -0.7335 0.5230 -0.0161 -0.1056 0.1824 0.1211 0.0901 85 O23 3d2- 0.0015 -0.0013 -0.0042 0.0212 0.0317 0.0060 0.0368 0.0962 0.0389 -0.0311 86 O23 3d1- -0.0003 -0.0027 0.0048 -0.0148 0.0005 0.0125 0.0025 -0.0059 -0.0045 -0.0108 87 O23 3d0 0.0012 0.0017 0.0017 -0.0053 -0.0273 0.0067 -0.0166 -0.0784 -0.0382 -0.0381 88 O23 3d1+ 0.0026 -0.0011 0.0022 -0.0108 -0.0038 -0.0113 0.0093 -0.0053 -0.0177 -0.0096 89 O23 3d2+ 0.0021 0.0027 0.0034 -0.0126 -0.0107 0.0186 -0.0067 -0.0502 -0.0144 0.0276 90 N12 1s -0.0032 0.0077 -0.0016 0.0151 -0.0335 -0.0054 -0.0024 -0.0081 0.0092 0.0301 91 N12 2px 0.0034 -0.0274 0.0035 -0.0341 0.0748 0.0067 0.0180 0.0136 -0.0365 -0.0749 92 N12 2px 0.0335 -0.0608 0.0148 -0.0551 0.0728 0.0025 0.0079 0.0388 -0.0090 0.0008 93 N12 2py 0.0250 -0.0389 0.0048 -0.0597 0.1320 0.0197 0.0118 0.0205 -0.0313 -0.1254 94 N12 2py 0.0266 -0.0694 -0.0090 -0.0713 0.1165 0.0153 0.0443 0.0574 -0.0402 -0.0156 95 N12 2pz 0.0125 -0.0341 0.0039 -0.0346 0.1018 0.0069 0.0081 0.0596 -0.0157 -0.0522 96 N12 2pz 0.0275 -0.0579 0.0125 -0.0689 0.1292 0.0099 0.0441 0.0007 -0.0528 -0.0730 97 N3 1s 0.0042 -0.0101 0.0009 0.0086 -0.0133 0.0150 0.0024 -0.0002 -0.0151 0.0191 98 N3 2px 0.0142 -0.0230 0.0021 0.0219 -0.0289 0.0360 0.0034 0.0160 -0.0316 0.0610 99 N3 2px 0.0256 -0.0546 0.0025 0.0411 -0.0437 0.0262 0.0295 -0.0218 -0.0364 -0.0049 100 N3 2pz -0.0292 0.0641 -0.0042 -0.0382 0.0680 -0.0692 -0.0199 0.0088 0.0763 -0.0810 101 N3 2pz -0.0522 0.1080 -0.0124 -0.0474 0.0689 -0.0725 -0.0554 -0.0234 0.0871 -0.0441 102 N45 1s 0.0008 -0.0001 0.0228 -0.0508 0.0070 -0.0167 0.0054 0.0162 -0.0152 0.0522 103 N45 2px -0.0021 -0.0001 -0.0616 0.1124 -0.0133 0.0290 -0.0171 -0.0406 0.0589 -0.1073 104 N45 2px -0.0060 0.0159 -0.1058 0.1009 -0.0103 0.0398 -0.0027 -0.0067 -0.0294 -0.0335 105 N45 2py -0.0022 0.0036 -0.1064 0.1971 -0.0170 0.0608 -0.0150 -0.0510 0.0495 -0.1818 106 N45 2py 0.0001 -0.0008 -0.0967 0.1338 -0.0193 0.0018 -0.0169 -0.0274 0.0911 -0.0454 107 N45 2pz 0.0012 0.0013 0.0890 -0.1439 0.0075 -0.0364 0.0131 0.0293 -0.0471 0.1422 108 N45 2pz 0.0062 -0.0058 0.1199 -0.2720 0.0623 -0.1345 0.0220 0.1077 -0.0396 0.1178 109 N6 1s -0.0010 0.0017 -0.0234 -0.0246 0.0069 0.0165 -0.0077 0.0003 0.0190 0.0253 110 N6 2px -0.0034 0.0090 -0.1238 -0.1102 0.0256 0.0721 -0.0316 -0.0002 0.0815 0.1024 111 N6 2px -0.0032 0.0095 -0.1579 -0.0928 0.0208 0.0519 -0.0195 -0.0120 0.0570 0.0302 112 N6 2pz -0.0015 0.0062 -0.0883 -0.0690 0.0095 0.0384 -0.0184 -0.0091 0.0540 0.0679 113 N6 2pz -0.0038 0.0137 -0.1091 -0.1111 0.0393 0.0517 -0.0238 0.0172 0.0653 0.0500 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0576 -0.0723 -0.0469 0.0357 -0.0251 0.0307 0.1463 -0.0014 0.0287 0.0037 2 FE1 1s -0.1565 -0.2300 -0.1446 0.1205 -0.0872 0.1122 0.5042 -0.0152 0.1183 0.0165 3 FE1 1s -0.0690 0.0356 0.0040 -0.0405 0.0355 -0.0631 -0.1570 0.0462 -0.1085 -0.0197 4 FE1 1s 0.6113 0.7255 0.4915 -0.2038 0.1829 -0.1750 -1.4766 -0.1901 -0.0050 0.0174 5 FE1 1s -0.9570 -0.0457 -0.3345 0.4829 -0.4457 0.8463 -1.8249 -0.8977 1.1565 0.1614 6 FE1 1s -0.0405 0.0651 0.0090 0.0412 -0.0312 0.0505 -0.1974 -0.0802 0.0966 0.0115 7 FE1 2px -0.0111 -0.0146 0.0317 -0.0164 0.0155 0.0300 0.0051 -0.0362 -0.0308 0.0250 8 FE1 2px -0.0972 -0.1295 0.2824 -0.1515 0.1443 0.2845 0.0478 -0.3428 -0.3019 0.2433 9 FE1 2px 0.0547 0.0801 -0.1684 0.1118 -0.1064 -0.2265 -0.0426 0.3116 0.2952 -0.2456 10 FE1 2px 0.1298 0.1421 -0.3073 0.2964 -0.3316 -0.4878 -0.0500 0.5157 0.3698 -0.1086 11 FE1 2px -0.0129 0.0264 -0.0528 -0.0746 -0.1359 0.0792 -0.0246 0.1864 0.0392 -0.0989 12 FE1 2pz -0.0228 -0.0385 -0.0252 0.0202 -0.0135 0.0178 -0.0353 -0.0226 0.0333 0.0050 13 FE1 2pz -0.1970 -0.3407 -0.2229 0.1867 -0.1259 0.1692 -0.3341 -0.2187 0.3326 0.0502 14 FE1 2pz 0.1555 0.2383 0.1623 -0.1410 0.0944 -0.1297 0.3005 0.1759 -0.2856 -0.0420 15 FE1 2pz 0.0476 0.2252 0.1348 -0.2808 0.2029 -0.3537 1.1386 0.5644 -0.6378 -0.1322 16 FE1 2pz 0.2055 -0.1566 0.0016 -0.1579 0.1085 -0.2067 0.5236 0.2640 -0.3356 -0.0483 17 FE1 3d0 -0.1433 -0.1379 -0.0875 -0.0882 0.0240 -0.0592 0.0378 0.1132 -0.1656 -0.0435 18 FE1 3d0 0.3321 0.2795 0.1873 0.1990 -0.0832 0.1746 -0.1220 -0.3301 0.5024 0.1229 19 FE1 3d0 0.0851 -0.0477 -0.0023 0.1508 -0.0054 -0.0737 -0.2315 -0.1261 0.1488 0.0619 20 FE1 3d1+ 0.0191 0.0703 -0.0710 -0.3042 -0.3655 0.2437 -0.0055 -0.0634 -0.1139 -0.0923 21 FE1 3d1+ -0.0231 -0.1096 0.1007 0.5531 0.6702 -0.5707 0.0293 0.0238 0.2288 0.2520 22 FE1 3d1+ -0.0043 0.0171 0.0639 -0.1480 0.1287 0.2881 -0.0160 -0.0644 -0.0948 -0.0202 23 FE1 3d2+ -0.0293 -0.0805 0.1616 0.0467 -0.2572 -0.3716 0.0152 -0.1954 -0.0505 -0.0798 24 FE1 3d2+ 0.0348 0.1120 -0.2146 -0.1130 0.3744 0.7535 -0.0400 0.4281 0.0831 0.1174 25 FE1 3d2+ 0.0372 0.0410 -0.0577 0.0272 0.0880 0.0631 -0.0261 0.0999 0.0039 0.0251 26 FE1 4f0 0.0266 0.0271 0.0207 -0.0034 -0.0016 0.0061 0.0117 -0.0214 0.0491 0.0105 27 FE1 4f1+ -0.0070 -0.0034 -0.0030 -0.0139 0.0022 -0.0082 0.0008 -0.0044 0.0245 0.0337 28 FE1 4f2+ 0.0008 -0.0012 0.0059 0.0047 0.0029 0.0050 -0.0016 0.0081 -0.0046 0.0026 29 FE1 4f3+ 0.0016 0.0038 0.0019 0.0028 -0.0018 0.0031 0.0060 -0.0046 0.0122 0.0017 30 FE2 1s 0.0496 -0.0765 -0.0156 -0.0406 0.0222 -0.0182 -0.1358 0.0016 -0.0020 0.0018 31 FE2 1s 0.1397 -0.2588 -0.0582 -0.1422 0.0793 -0.0683 -0.4759 0.0153 -0.0168 0.0025 32 FE2 1s 0.0516 0.0875 0.0393 0.0588 -0.0372 0.0432 0.1661 -0.0444 0.0477 0.0131 33 FE2 1s -0.6902 0.7043 0.1194 0.2314 -0.1204 0.0810 1.3258 0.1784 -0.1867 -0.0963 34 FE2 1s 1.0314 -0.5821 0.0770 -0.5264 0.4315 -0.8043 1.8439 0.9113 -1.0793 -0.1190 35 FE2 1s 0.0307 0.0131 0.0246 -0.0393 0.0345 -0.0508 0.1939 0.0802 -0.1047 -0.0157 36 FE2 2px -0.0045 -0.0127 0.0325 0.0026 -0.0276 0.0070 -0.0060 0.0464 0.0155 0.0221 37 FE2 2px -0.0376 -0.1124 0.2859 0.0247 -0.2527 0.0657 -0.0554 0.4384 0.1475 0.2188 38 FE2 2px 0.0247 0.0723 -0.1856 -0.0140 0.1977 -0.0580 0.0495 -0.4040 -0.1529 -0.2046 39 FE2 2px 0.0468 0.1542 -0.4036 -0.1238 0.4730 0.0640 0.0647 -0.5880 -0.1812 -0.2126 40 FE2 2px -0.0153 0.0346 -0.0766 -0.0455 0.0631 -0.0579 0.0292 -0.1943 -0.0733 0.0773 41 FE2 2pz -0.0300 0.0382 0.0090 0.0170 -0.0075 0.0110 -0.0335 -0.0189 0.0212 0.0035 42 FE2 2pz -0.2564 0.3344 0.0789 0.1553 -0.0687 0.1039 -0.3128 -0.1834 0.2098 0.0337 43 FE2 2pz 0.1844 -0.2172 -0.0454 -0.1127 0.0491 -0.0743 0.2750 0.1454 -0.1722 -0.0270 44 FE2 2pz 0.1853 -0.4972 -0.1606 -0.3277 0.1558 -0.2978 1.1577 0.5668 -0.6091 -0.1237 45 FE2 2pz 0.2172 -0.0077 0.0825 -0.1429 0.1264 -0.2064 0.5388 0.2618 -0.3172 -0.0442 46 FE2 3d0 0.3707 -0.0225 0.0672 -0.0065 -0.0458 0.0765 0.0142 -0.1461 0.2778 0.0547 47 FE2 3d0 -0.7311 0.0132 -0.1383 -0.0799 0.1406 -0.2225 0.0175 0.3920 -0.6903 -0.1314 48 FE2 3d0 -0.0669 -0.0500 -0.0813 0.0197 -0.0922 0.0513 0.4199 0.0768 -0.0304 -0.0381 49 FE2 3d1+ 0.1243 -0.0244 0.0514 0.2091 -0.0150 0.1296 -0.0228 -0.0808 -0.1025 -0.3283 50 FE2 3d1+ -0.2408 0.0190 -0.0427 -0.3585 0.0716 -0.2222 0.0384 0.1405 0.1502 0.5690 51 FE2 3d1+ 0.0060 0.0341 -0.0439 -0.1525 0.1349 0.1279 -0.0065 -0.1191 0.0019 0.0109 52 FE2 3d2+ -0.1501 -0.0451 0.0930 -0.2313 0.1762 -0.0466 0.0328 -0.0108 0.1991 -0.2284 53 FE2 3d2+ 0.2794 0.0554 -0.1035 0.4404 -0.3122 0.1433 -0.0653 -0.0251 -0.4174 0.4417 54 FE2 3d2+ 0.0079 0.0353 -0.1267 0.1014 0.0214 -0.1059 0.0230 0.0017 -0.0364 0.0130 55 FE2 4f0 0.0050 0.0022 0.0035 0.0107 -0.0080 0.0119 -0.0208 -0.0201 0.0408 0.0114 56 FE2 4f1+ 0.0038 0.0017 -0.0096 -0.0122 -0.0071 -0.0047 0.0072 -0.0345 -0.0086 0.0089 57 FE2 4f2+ 0.0040 0.0014 -0.0144 -0.0045 0.0089 -0.0136 0.0133 -0.0195 -0.0122 0.0097 58 FE2 4f3+ 0.0051 -0.0014 -0.0040 -0.0052 0.0094 -0.0052 0.0060 -0.0022 -0.0135 -0.0092 59 H1 1s 0.0171 -0.0184 -0.1185 -0.0494 -0.0328 -0.0622 0.0308 -0.0663 0.0199 0.0349 60 H1 1s 0.0304 -0.0047 -0.0827 -0.0421 -0.0071 -0.0175 0.0236 -0.0586 0.0153 -0.0244 61 H23 1s 0.0088 -0.1430 0.0268 0.1021 0.0053 0.0779 0.0190 0.0763 -0.0776 -0.0647 62 H23 1s 0.0337 -0.1103 0.0380 0.0328 0.0058 0.0211 0.0045 0.0480 0.0309 0.0335 63 O1 1s 0.2211 0.1111 -0.6243 -0.1153 -0.0368 -0.0732 0.0063 0.0176 0.0542 0.3368 64 O1 1s 0.0820 0.0243 -0.1585 -0.0157 0.0232 -0.0991 0.0285 -0.0364 0.0458 0.2858 65 O1 2px 0.0111 0.0421 -0.1981 -0.1315 -0.0889 0.0226 -0.0034 -0.0076 0.0097 0.1232 66 O1 2px -0.0439 0.0138 0.1842 0.0605 0.0129 0.1382 -0.0431 0.1323 -0.0711 -0.1023 67 O1 2px -0.0150 -0.0250 0.2190 0.0940 0.0043 0.0529 -0.0037 0.0332 -0.0037 -0.0172 68 O1 2pz -0.0419 -0.0834 0.0507 -0.0912 0.0162 -0.1944 -0.1761 0.3012 -0.0133 0.0493 69 O1 2pz 0.0218 0.0735 -0.0476 0.1785 0.0557 0.1134 0.3871 -0.5331 -0.0258 0.0841 70 O1 2pz 0.1637 -0.0058 -0.0439 0.0831 0.2357 -0.1808 0.4794 -0.5064 -0.2840 0.1364 71 O1 3d0 0.0483 0.0569 -0.0315 0.0799 0.0657 0.0497 -0.0115 0.0769 -0.0392 -0.0161 72 O1 3d1+ 0.0196 0.0039 -0.0086 0.0219 0.0911 -0.0600 0.3284 -0.2459 -0.1792 0.2383 73 O1 3d2+ -0.0055 -0.0026 -0.0723 -0.0571 -0.0499 -0.0144 0.0197 -0.0456 -0.0017 0.0645 74 O23 1s 0.1084 -0.5172 0.4945 -0.0364 0.0358 0.0545 -0.0103 -0.0500 0.1579 -0.2901 75 O23 1s 0.0767 -0.1199 0.1418 -0.0943 -0.0200 0.0557 0.0228 -0.0008 0.1810 -0.2370 76 O23 2px -0.0437 0.2077 -0.3512 -0.2369 -0.0511 -0.2007 0.0370 -0.0830 0.1058 -0.0470 77 O23 2px 0.0966 -0.2498 0.3977 0.3408 0.0817 0.4655 -0.0414 0.2140 -0.2142 0.1464 78 O23 2px 0.0459 -0.2225 0.3313 0.2555 0.1435 0.1971 -0.0536 0.1549 -0.0899 0.1614 79 O23 2py 0.0448 0.0895 0.0439 -0.0291 -0.0719 0.1382 0.0173 0.0409 -0.0389 0.1734 80 O23 2py -0.0409 -0.1030 -0.1273 -0.1164 -0.0475 -0.0885 0.0126 0.0181 0.0483 -0.2226 81 O23 2py -0.0197 -0.1203 -0.0074 -0.1214 -0.0302 -0.0183 -0.0205 -0.0157 0.0346 -0.1080 82 O23 2pz 0.1155 -0.0811 -0.0729 -0.2441 0.1767 -0.0574 -0.3031 -0.0496 -0.4178 -0.1187 83 O23 2pz -0.1134 0.1050 0.0597 0.2892 -0.3216 0.2198 0.6536 0.2234 0.6734 0.0230 84 O23 2pz 0.2962 0.0028 0.1785 0.0869 -0.1752 -0.0409 0.7202 0.6373 0.1797 -0.0934 85 O23 3d2- -0.0272 -0.0456 -0.0331 0.0004 -0.0302 -0.0927 0.0232 -0.0110 0.0173 -0.1930 86 O23 3d1- -0.0577 -0.0091 -0.0215 -0.0817 0.2608 -0.0278 -0.4752 -0.2980 -0.0495 0.2273 87 O23 3d0 0.0107 0.0494 0.1031 -0.1589 -0.0536 -0.0654 0.0349 -0.0935 0.1433 0.0326 88 O23 3d1+ 0.0182 -0.0011 -0.0094 0.0977 -0.2021 -0.1391 -0.3159 -0.1457 -0.3106 0.1004 89 O23 3d2+ -0.0209 0.0750 -0.0890 -0.2464 -0.1028 -0.2057 0.0270 -0.1366 0.2215 -0.1133 90 N12 1s -0.0668 -0.1015 -0.0389 0.0242 -0.0148 0.0413 0.0208 -0.0612 0.0418 0.0342 91 N12 2px 0.1313 0.1810 0.0528 -0.0125 0.0752 -0.1049 -0.0475 0.1263 -0.0599 -0.0436 92 N12 2px 0.0227 -0.0320 0.1229 0.1037 0.0240 -0.2342 0.0598 -0.0606 0.0703 0.0751 93 N12 2py 0.2172 0.2984 0.1347 -0.0593 0.0335 -0.2019 -0.0792 0.1723 -0.1326 -0.1070 94 N12 2py 0.0982 0.0460 0.0240 0.1389 0.1375 -0.2608 0.0787 -0.0857 0.0566 0.1124 95 N12 2pz 0.2076 0.2837 0.1218 -0.0355 0.0645 -0.1465 -0.0713 0.1448 -0.0683 -0.0691 96 N12 2pz 0.0792 0.0564 0.0647 0.1082 0.0371 -0.2329 0.1220 -0.0718 0.1034 0.0941 97 N3 1s -0.0126 -0.0278 -0.0414 0.0415 -0.0290 0.0091 -0.0037 0.0218 0.0036 -0.0319 98 N3 2px -0.0099 -0.0303 -0.0659 0.0802 -0.0733 0.0139 -0.0025 0.0361 0.0039 -0.0652 99 N3 2px -0.0266 -0.0393 0.0056 0.1017 0.0549 -0.1587 0.0070 -0.0977 0.1181 0.0968 100 N3 2pz 0.0600 0.1152 0.1629 -0.2205 0.0965 0.0591 -0.0039 -0.0836 -0.0416 0.1107 101 N3 2pz 0.0299 0.0764 -0.0029 -0.1520 -0.0739 0.3673 0.0157 0.1366 -0.1591 -0.1840 102 N45 1s 0.0644 -0.1081 -0.0045 -0.0460 -0.0119 -0.0264 -0.0040 0.0549 -0.0172 0.0503 103 N45 2px -0.0960 0.1953 -0.0096 0.1087 0.0129 0.0631 0.0123 -0.1050 0.0178 -0.1244 104 N45 2px -0.0576 0.0061 0.0909 -0.0382 -0.0060 0.0921 -0.0107 -0.0437 0.0508 0.0008 105 N45 2py -0.2090 0.3253 0.0139 0.1233 0.0582 0.0825 0.0305 -0.1811 0.0812 -0.1962 106 N45 2py -0.0856 0.0919 -0.0546 0.0921 -0.0292 0.0095 -0.0037 0.0017 0.0611 -0.0443 107 N45 2pz 0.2064 -0.2845 0.0012 -0.1300 -0.0307 -0.0675 -0.0260 0.1359 -0.0108 0.1695 108 N45 2pz 0.0461 -0.0573 -0.0366 0.0660 -0.0899 -0.0250 0.1733 0.0271 -0.0008 0.0339 109 N6 1s 0.0389 -0.0427 -0.0331 -0.0120 0.0407 -0.0038 0.0036 -0.0198 -0.0244 -0.0597 110 N6 2px 0.1348 -0.1457 -0.1183 -0.0475 0.1645 -0.0100 0.0070 -0.0813 -0.0787 -0.2624 111 N6 2px 0.0762 -0.0489 0.0017 -0.0127 0.0309 -0.0199 0.0072 0.0328 0.0353 -0.0163 112 N6 2pz 0.1298 -0.1112 -0.0840 -0.0269 0.1044 -0.0036 0.0003 -0.0716 -0.0505 -0.1823 113 N6 2pz 0.0434 -0.0279 -0.0163 -0.0234 0.0138 0.0489 0.0727 -0.0191 0.0442 -0.0277 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0038 0.0033 0.0031 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0013 0.0061 -0.1267 -0.0648 0.0048 -0.0073 0.0016 0.0134 -0.0125 0.0706 2 FE1 1s 0.0089 0.0206 -0.4854 -0.2241 0.0187 -0.0363 0.0061 0.0551 -0.0515 0.2769 3 FE1 1s -0.0199 -0.0014 0.2932 0.0326 -0.0116 0.0636 -0.0030 -0.0453 0.0438 -0.1609 4 FE1 1s 0.0705 -0.1582 1.2618 1.0841 -0.0293 -0.7363 -0.1182 0.3408 -0.2157 -0.4290 5 FE1 1s 0.3060 -0.1499 -0.7385 -1.1975 0.0100 1.4156 0.3089 0.8385 -0.0394 1.0179 6 FE1 1s 0.0324 -0.0259 -0.0016 0.0436 -0.0021 0.0317 0.0138 0.0228 0.0176 0.0872 7 FE1 2px 0.0313 0.0138 0.0020 -0.0019 0.0063 0.0001 -0.0093 0.0059 0.0276 -0.0111 8 FE1 2px 0.3132 0.1357 0.0202 -0.0188 0.0565 -0.0002 -0.1004 0.0652 0.3012 -0.1229 9 FE1 2px -0.3430 -0.1581 -0.0221 0.0264 -0.0786 -0.0018 0.1158 -0.0780 -0.3687 0.1522 10 FE1 2px -0.1599 0.6009 0.0955 0.0175 -0.1860 -0.0734 -0.1236 0.1326 0.3772 -0.0677 11 FE1 2px 0.1397 -0.1591 -0.0345 -0.0346 0.0497 0.0543 -0.0393 -0.0467 -0.0033 -0.0675 12 FE1 2pz 0.0058 -0.0076 0.0104 -0.0448 -0.0002 -0.0163 0.0007 0.0001 -0.0040 -0.0259 13 FE1 2pz 0.0605 -0.0769 0.0917 -0.4717 -0.0018 -0.1703 0.0070 0.0039 -0.0422 -0.2682 14 FE1 2pz -0.0535 0.0812 -0.1362 0.5540 0.0015 0.2186 -0.0070 -0.0041 0.0593 0.3510 15 FE1 2pz -0.0631 -0.0391 0.2153 0.4819 -0.0096 -0.4192 0.0016 0.0168 -0.0880 -0.4719 16 FE1 2pz -0.0918 0.0566 0.1561 -0.0964 0.0036 -0.2947 -0.0448 -0.2599 0.0126 -0.2624 17 FE1 3d0 -0.0176 -0.0100 0.0635 0.0069 0.0020 0.0765 0.0047 -0.0437 0.0161 0.0011 18 FE1 3d0 0.0619 0.0201 -0.1399 -0.0121 -0.0105 -0.1898 -0.0102 0.1077 -0.0267 0.0245 19 FE1 3d0 -0.1469 0.1788 -0.0358 -0.1781 -0.0065 0.2368 -0.0706 -0.2548 0.1658 0.2276 20 FE1 3d1+ 0.0015 0.0817 0.0056 -0.0004 -0.0313 -0.0108 0.0100 -0.0108 -0.0792 0.0621 21 FE1 3d1+ -0.0971 -0.1113 0.0166 0.0347 0.1451 0.0114 -0.0093 0.0198 0.1698 -0.1486 22 FE1 3d1+ -0.0297 -0.2839 -0.0070 0.0686 -0.0600 0.0228 0.0018 -0.1066 -0.3734 0.0607 23 FE1 3d2+ 0.0512 0.0158 -0.0094 0.0014 -0.0110 -0.0044 0.0591 -0.0282 -0.1468 0.0978 24 FE1 3d2+ -0.0537 -0.0726 0.0024 -0.0256 -0.0138 0.0178 -0.1460 0.0666 0.3542 -0.2314 25 FE1 3d2+ 0.1234 -0.0836 0.0185 0.1097 -0.0474 0.0070 0.0806 -0.0686 -0.2950 0.0926 26 FE1 4f0 0.0240 -0.0100 -0.0035 0.0891 -0.0084 0.0171 -0.0073 -0.0177 0.1031 0.6708 27 FE1 4f1+ -0.0518 -0.0351 0.0012 -0.0162 0.0566 0.0102 0.0093 0.0017 0.0405 -0.0978 28 FE1 4f2+ 0.0297 0.0133 -0.0001 -0.0048 -0.0367 0.0035 -0.0200 0.0084 0.0498 -0.0438 29 FE1 4f3+ 0.0068 -0.0081 0.0165 -0.0012 -0.0002 -0.0355 -0.0036 0.0179 -0.0024 0.0688 30 FE2 1s -0.0020 0.0148 -0.0958 0.0176 0.0020 -0.0883 0.0090 -0.0921 0.0274 -0.0199 31 FE2 1s -0.0096 0.0585 -0.3744 0.0697 0.0088 -0.3422 0.0345 -0.3543 0.1029 -0.0947 32 FE2 1s 0.0141 -0.0411 0.2479 -0.0416 -0.0093 0.2068 -0.0194 0.1781 -0.0359 0.1326 33 FE2 1s 0.0479 -0.1823 0.9782 -0.2377 0.0057 0.2292 -0.1280 1.4350 -0.6520 -0.4527 34 FE2 1s -0.3529 0.2902 -0.3094 0.8642 0.0080 -1.2618 -0.1899 -1.5717 0.3656 -0.8242 35 FE2 1s -0.0292 0.0218 0.0130 0.0131 0.0023 -0.0086 -0.0249 0.0134 -0.0307 -0.0843 36 FE2 2px 0.0152 0.0219 0.0050 0.0019 -0.0054 0.0040 0.0323 -0.0013 -0.0052 -0.0087 37 FE2 2px 0.1517 0.2162 0.0496 0.0178 -0.0690 0.0413 0.3439 -0.0158 -0.0582 -0.0933 38 FE2 2px -0.1766 -0.2434 -0.0558 -0.0213 0.0674 -0.0498 -0.4110 0.0206 0.0704 0.1200 39 FE2 2px 0.2828 0.0204 -0.0133 -0.0161 -0.0182 0.0944 -0.3996 -0.2445 -0.4196 -0.1103 40 FE2 2px 0.0233 0.0353 0.0006 -0.0160 -0.1092 -0.0109 0.3512 0.0839 0.1421 -0.0428 41 FE2 2pz 0.0022 0.0014 -0.0133 0.0149 -0.0001 0.0325 -0.0055 0.0373 -0.0099 -0.0069 42 FE2 2pz 0.0218 0.0107 -0.1235 0.1508 0.0000 0.3493 -0.0587 0.4085 -0.1068 -0.0749 43 FE2 2pz -0.0145 -0.0184 0.1622 -0.1849 -0.0015 -0.4126 0.0684 -0.4857 0.1320 0.1101 44 FE2 2pz -0.0610 -0.0098 -0.0540 0.1316 0.0079 -0.3061 0.0452 -0.2848 0.0218 -0.5452 45 FE2 2pz -0.0916 0.0732 -0.0768 0.3288 0.0014 -0.1301 -0.0763 -0.0513 -0.0367 -0.2420 46 FE2 3d0 0.0635 -0.0393 0.0708 0.0245 -0.0139 0.0919 0.0041 -0.0500 0.0785 0.0319 47 FE2 3d0 -0.1480 0.0860 -0.1467 -0.0729 0.0333 -0.2341 -0.0206 0.1507 -0.2028 -0.1090 48 FE2 3d0 0.0762 -0.0859 -0.0130 0.0908 -0.0260 0.1334 0.1855 -0.2125 0.1393 -0.1624 49 FE2 3d1+ -0.0967 0.0608 -0.0073 -0.0020 0.0709 0.0016 -0.0466 -0.0509 -0.0628 -0.0612 50 FE2 3d1+ 0.2356 -0.1030 -0.0036 -0.0086 -0.2545 -0.0247 0.1978 0.1506 0.1639 0.1500 51 FE2 3d1+ 0.2662 0.0031 0.0366 0.0425 0.0794 0.1259 0.0174 -0.1741 -0.3279 -0.1604 52 FE2 3d2+ 0.0570 -0.0116 0.0063 0.0041 0.0378 -0.0215 -0.0920 0.0431 0.0866 0.1031 53 FE2 3d2+ -0.1067 0.0388 -0.0090 -0.0100 -0.1424 0.0604 0.2823 -0.0979 -0.1960 -0.2579 54 FE2 3d2+ 0.0341 0.0415 -0.0416 -0.0392 -0.0506 -0.1068 -0.0652 0.1180 0.2442 0.1785 55 FE2 4f0 0.0009 0.0003 0.0020 0.0107 0.0095 0.0276 0.0147 0.0077 0.0205 0.0282 56 FE2 4f1+ -0.0465 -0.0311 -0.0023 0.0052 0.0388 0.0140 -0.0021 -0.0114 0.0130 -0.0101 57 FE2 4f2+ -0.0229 -0.0335 -0.0020 -0.0051 0.0282 -0.0260 -0.0370 -0.0125 0.0345 0.0538 58 FE2 4f3+ 0.0051 -0.0037 0.0202 -0.0243 -0.0077 -0.0577 -0.0203 0.0009 -0.0173 0.0001 59 H1 1s -0.1804 -0.1413 0.1236 0.0354 0.0234 0.1357 0.0077 -0.0513 0.0599 -0.0259 60 H1 1s -0.0999 -0.0897 -0.1143 0.0459 0.0470 -0.0049 0.0205 -0.0284 0.0266 0.0020 61 H23 1s 0.1861 0.0898 0.2512 0.0394 -0.0335 0.2336 -0.0054 -0.0726 0.0578 0.1019 62 H23 1s 0.1002 0.1223 -0.2203 0.0592 -0.0489 -0.0133 -0.0088 -0.0199 0.0075 0.1514 63 O1 1s 0.1900 0.3094 -0.2297 0.0975 0.4087 -0.2249 0.0285 0.1596 -0.0946 0.2309 64 O1 1s 0.0515 0.1703 -0.1748 0.0373 0.5211 -0.3250 0.0481 0.1648 -0.1232 0.3719 65 O1 2px -0.1282 -0.0665 0.0152 0.0271 0.1089 0.0347 0.0259 -0.0181 0.0356 0.0374 66 O1 2px 0.3806 0.2413 -0.0848 -0.0621 -0.3173 -0.1057 -0.0152 0.1048 -0.0957 -0.1071 67 O1 2px -0.0288 0.0915 0.2921 -0.1350 0.0278 -0.1039 -0.1535 0.0188 -0.1067 0.0279 68 O1 2pz -0.0196 -0.0353 0.0102 0.0112 0.0122 -0.0185 -0.0141 -0.0017 0.0368 -0.0464 69 O1 2pz 0.0697 0.0054 -0.0321 -0.0453 -0.0379 0.0692 0.0886 0.0104 -0.1604 0.0791 70 O1 2pz -0.0667 0.0945 -0.0283 0.0306 -0.0193 -0.2532 -0.1059 -0.1823 0.2337 -0.0147 71 O1 3d0 0.1550 0.0608 0.1187 -0.1942 -0.5712 -0.4359 -0.2009 0.1548 -0.1933 0.2152 72 O1 3d1+ 0.1359 -0.1257 -0.0575 -0.0691 -0.0391 0.0163 -0.0038 0.0202 -0.0714 -0.0960 73 O1 3d2+ -0.3841 -0.3450 0.3425 -0.0736 -0.3186 0.0805 -0.0588 -0.0822 0.0838 0.0428 74 O23 1s -0.1193 -0.2643 -0.6344 0.1109 -0.3838 -0.3500 -0.0809 0.2565 -0.1049 0.0747 75 O23 1s 0.0166 -0.1363 -0.4844 -0.0289 -0.5043 -0.4835 -0.1113 0.2309 -0.0689 0.1178 76 O23 2px 0.0260 -0.0153 0.0011 0.0109 0.1609 -0.0400 0.0173 0.0388 -0.0332 0.0177 77 O23 2px -0.0162 -0.0078 0.0499 -0.0224 -0.3460 0.1066 -0.0102 -0.1042 0.1022 0.0351 78 O23 2px -0.1611 0.0660 -0.2791 0.1604 0.1347 -0.0082 -0.1780 0.0130 -0.1324 0.3893 79 O23 2py -0.1600 -0.0676 0.0014 -0.0146 0.0367 -0.0523 0.0217 0.0266 -0.0073 -0.1508 80 O23 2py 0.4655 0.2377 0.1069 -0.0184 -0.1854 0.1738 -0.0159 -0.1051 0.0801 0.4346 81 O23 2py 0.0670 0.1381 -0.4642 0.1952 -0.0243 0.1951 -0.0752 -0.0699 0.0268 0.0114 82 O23 2pz -0.0556 0.0751 0.0178 0.0207 -0.0073 -0.0444 0.0259 -0.0520 -0.0630 -0.1137 83 O23 2pz 0.0256 -0.0470 -0.0453 -0.1104 0.0324 0.1044 -0.1241 0.1801 0.1765 0.2077 84 O23 2pz -0.1431 0.0962 0.0716 0.3419 0.0284 -0.3988 -0.1837 -0.5686 -0.0587 -0.1693 85 O23 3d2- 0.5310 0.2629 0.6795 -0.1589 -0.0101 0.2115 0.0027 -0.1988 0.1715 -0.1686 86 O23 3d1- 0.1019 -0.0855 0.0590 0.0867 -0.0890 0.0885 0.2540 -0.3124 -0.5018 0.2080 87 O23 3d0 -0.0762 -0.1635 0.3218 -0.3363 0.5672 -0.7244 0.1615 0.2641 -0.1269 -0.1805 88 O23 3d1+ 0.0633 -0.0872 -0.0543 -0.0348 0.0660 -0.1473 -0.4084 0.3398 0.8766 0.1111 89 O23 3d2+ 0.1307 0.0385 -0.3534 0.0929 -0.5917 0.0741 -0.1196 -0.0459 0.1288 -0.6423 90 N12 1s -0.0432 0.0813 0.0628 0.1792 -0.0101 -0.0689 -0.0096 0.0197 -0.0039 -0.0123 91 N12 2px 0.0724 -0.1377 -0.0896 -0.2552 0.0243 0.1083 0.0166 -0.0272 0.0332 -0.0185 92 N12 2px -0.2110 0.2731 0.2630 0.5383 0.0186 -0.2497 -0.0559 0.0736 0.1260 -0.1597 93 N12 2py 0.1272 -0.2224 -0.1550 -0.4352 0.0400 0.1792 0.0422 -0.0584 -0.0123 0.0201 94 N12 2py -0.2506 0.3535 0.4531 0.9922 -0.1229 -0.4190 -0.0889 0.0447 -0.1209 -0.1423 95 N12 2pz 0.1068 -0.1979 -0.1365 -0.3803 0.0351 0.1335 0.0275 -0.0346 0.0079 -0.0042 96 N12 2pz -0.1534 0.2964 0.3038 0.9308 -0.0358 -0.4952 -0.0579 0.1932 0.0316 -0.2383 97 N3 1s 0.0792 -0.1241 -0.0037 0.0679 0.0064 -0.0164 0.0020 0.0038 -0.0059 -0.0075 98 N3 2px 0.1641 -0.2273 -0.0089 0.1119 0.0160 -0.0374 0.0093 0.0115 -0.0176 -0.0062 99 N3 2px -0.2262 0.3706 -0.0666 -0.2542 -0.0460 0.0785 -0.0045 0.0056 -0.0166 0.0850 100 N3 2pz -0.2875 0.4401 0.0192 -0.2188 -0.0392 0.0534 -0.0205 -0.0125 0.0160 0.0054 101 N3 2pz 0.5181 -0.7920 0.0248 0.5683 0.0462 -0.1947 0.0535 0.0247 -0.1947 -0.1306 102 N45 1s 0.0134 -0.0069 0.0256 -0.0058 0.0361 0.0843 -0.1412 0.1213 -0.1103 -0.0140 103 N45 2px -0.0241 0.0166 -0.0374 0.0084 -0.0383 -0.1062 0.2078 -0.1688 0.1432 -0.0022 104 N45 2px 0.0430 -0.0537 0.1348 -0.0093 0.1747 0.3239 -0.4027 0.2771 -0.4270 -0.0983 105 N45 2py -0.0232 0.0170 -0.0621 0.0159 -0.0620 -0.1929 0.3263 -0.2859 0.2782 0.0457 106 N45 2py 0.0226 -0.0250 0.1845 -0.0574 0.1244 0.4089 -0.7136 0.6214 -0.4269 0.0459 107 N45 2pz 0.0386 -0.0210 0.0587 -0.0090 0.0466 0.1810 -0.2625 0.2481 -0.2011 -0.0174 108 N45 2pz -0.0315 -0.0060 -0.1144 0.0573 -0.2003 -0.4032 0.6855 -0.6709 0.6612 0.0058 109 N6 1s -0.0187 0.0056 0.0095 -0.0048 -0.0334 0.0249 0.1137 0.1165 0.0157 0.0003 110 N6 2px -0.0531 0.0233 0.0265 -0.0133 -0.0663 0.0574 0.3157 0.3241 0.0473 0.0073 111 N6 2px 0.0033 0.0161 -0.1097 0.0295 0.2022 -0.1977 -0.7586 -0.6846 -0.0996 -0.0127 112 N6 2pz -0.0434 0.0163 0.0223 -0.0092 -0.0471 0.0589 0.2199 0.2362 0.0288 -0.0007 113 N6 2pz 0.0743 -0.0232 -0.0345 0.0520 0.1707 -0.0878 -0.4567 -0.6261 -0.1196 -0.0832 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0024 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s 0.0915 0.0449 0.0280 -0.0770 0.0592 -0.2327 0.0439 0.0151 -0.4290 -0.1190 2 FE1 1s 0.3662 0.1948 0.1285 -0.3248 0.2532 -0.9852 0.1959 0.0675 -1.8771 -0.5361 3 FE1 1s -0.2481 -0.1912 -0.1560 0.2759 -0.2237 0.8222 -0.2116 -0.0708 1.7552 0.5625 4 FE1 1s -0.1632 0.2459 0.3840 0.0276 0.0294 0.2403 0.3819 0.0454 -0.5151 -0.3600 5 FE1 1s 0.7658 0.4630 0.8008 -0.2289 0.4689 -0.7606 0.5493 -0.2913 1.9269 -0.3719 6 FE1 1s 0.0645 0.0538 0.0596 -0.0103 0.0184 -0.0311 0.0681 -0.0223 0.1258 -0.0233 7 FE1 2px 0.0087 0.0464 -0.0348 0.0039 -0.0464 -0.0091 0.0046 -0.0076 0.0009 0.0043 8 FE1 2px 0.0934 0.5256 -0.3973 0.0474 -0.5614 -0.1144 0.0600 -0.0945 0.0102 0.0503 9 FE1 2px -0.1223 -0.6467 0.4872 -0.0511 0.7312 0.1464 -0.0743 0.1244 -0.0149 -0.0733 10 FE1 2px 0.0711 0.1134 -0.0934 -0.0489 -0.6491 -0.1236 0.0489 0.2108 0.0314 0.1318 11 FE1 2px 0.0872 0.0319 -0.0117 -0.0023 -0.0418 -0.0065 -0.0161 0.0702 0.0118 -0.0091 12 FE1 2pz -0.0228 -0.0080 -0.0111 0.0030 -0.0106 0.0471 0.0283 0.0068 -0.0360 0.0074 13 FE1 2pz -0.2412 -0.0978 -0.1324 0.0433 -0.1321 0.5794 0.3325 0.0829 -0.4374 0.0827 14 FE1 2pz 0.3014 0.1276 0.1831 -0.0478 0.1716 -0.7518 -0.4439 -0.1148 0.6344 -0.1316 15 FE1 2pz -0.2567 -0.3055 -0.5502 -0.0590 -0.1747 0.5385 0.2122 0.2105 -1.5909 0.3925 16 FE1 2pz -0.2210 -0.1387 -0.1778 0.0491 -0.0961 0.0872 -0.2657 0.0777 -0.4205 0.0976 17 FE1 3d0 -0.0117 -0.0013 -0.0080 0.0107 -0.0150 0.0478 0.0072 0.0086 -0.0530 0.0199 18 FE1 3d0 0.0237 0.0240 0.0686 -0.0312 0.0614 -0.1437 0.0292 -0.0318 0.2096 -0.0739 19 FE1 3d0 0.0565 0.1176 0.0519 0.0054 -0.0751 -0.0277 -0.0644 -0.0409 0.3902 -0.1074 20 FE1 3d1+ -0.0677 -0.0460 0.0313 -0.0045 0.0399 0.0129 0.0024 0.0141 -0.0073 0.0120 21 FE1 3d1+ 0.1483 0.2094 -0.1464 0.0154 -0.1264 -0.0264 -0.0016 -0.0986 -0.0011 -0.0364 22 FE1 3d1+ -0.1067 0.0826 -0.0941 0.0562 0.1253 0.0540 0.0612 -0.0559 -0.1195 -0.0170 23 FE1 3d2+ -0.1131 0.0823 -0.0591 0.0134 -0.0400 -0.0145 0.0086 0.0020 -0.0054 0.0059 24 FE1 3d2+ 0.2794 -0.2643 0.1908 -0.0371 0.1186 0.0342 -0.0267 0.0299 0.0317 -0.0102 25 FE1 3d2+ -0.1510 0.0796 -0.0362 -0.0078 -0.0123 0.0236 0.0012 0.1024 -0.0792 -0.0048 26 FE1 4f0 0.4735 -0.0848 -0.1775 0.1387 -0.0554 0.4441 -0.0053 0.0525 -0.0869 -0.0315 27 FE1 4f1+ 0.0072 0.4741 -0.3509 0.1193 0.7200 0.1178 -0.0680 0.2160 0.0355 0.0252 28 FE1 4f2+ 0.0621 -0.2045 0.1558 -0.0434 0.0630 0.0358 -0.0237 0.1942 0.0104 0.2287 29 FE1 4f3+ 0.0725 0.0200 -0.0047 -0.0545 0.0358 -0.1535 0.0533 -0.0073 -0.0888 0.9291 30 FE2 1s -0.0276 -0.0632 -0.0718 0.1006 -0.0232 -0.0046 -0.2795 -0.0600 -0.0124 0.0452 31 FE2 1s -0.1213 -0.2584 -0.2958 0.4127 -0.1002 -0.0140 -1.1893 -0.2599 -0.0535 0.2000 32 FE2 1s 0.1240 0.1875 0.2234 -0.3008 0.0953 -0.0199 1.0113 0.2326 0.0436 -0.1954 33 FE2 1s -0.0433 0.1823 0.2046 -0.2381 -0.0433 0.3456 0.3097 -0.0201 -0.0555 0.2355 34 FE2 1s -0.7903 -0.5717 -0.9218 0.2525 -0.4487 0.4965 -0.9058 0.2960 -1.7748 0.2867 35 FE2 1s -0.0557 -0.0581 -0.0745 0.0110 -0.0233 0.0781 -0.0132 0.0196 -0.1604 0.0373 36 FE2 2px 0.0115 0.0125 -0.0036 -0.0142 0.0127 0.0156 -0.0066 -0.0702 -0.0092 0.0037 37 FE2 2px 0.1276 0.1381 -0.0265 -0.1379 0.1536 0.1751 -0.0604 -0.8599 -0.1070 0.0437 38 FE2 2px -0.1633 -0.1748 0.0425 0.1541 -0.1989 -0.2130 0.0621 1.1161 0.1348 -0.0525 39 FE2 2px 0.1915 -0.0072 -0.0283 0.0569 0.3343 0.1115 0.0560 -0.8986 -0.0818 -0.0047 40 FE2 2px 0.0399 -0.0325 0.0140 0.0082 0.0560 0.0081 -0.0001 0.0209 0.0050 -0.0043 41 FE2 2pz -0.0091 -0.0193 -0.0230 0.0143 -0.0019 -0.0193 -0.0468 -0.0010 -0.0232 -0.0018 42 FE2 2pz -0.1008 -0.2028 -0.2387 0.1640 -0.0309 -0.2138 -0.5799 0.0039 -0.2901 -0.0194 43 FE2 2pz 0.1304 0.2472 0.2979 -0.1808 0.0451 0.2714 0.7425 -0.0208 0.4036 0.0265 44 FE2 2pz -0.4413 -0.2323 -0.3401 -0.1276 -0.1445 0.0484 -0.4303 0.2296 -1.0240 0.1476 45 FE2 2pz -0.1656 -0.1646 -0.2793 0.0381 -0.1184 0.2579 -0.0645 0.0696 -0.5357 0.1138 46 FE2 3d0 -0.0883 -0.0030 0.0138 -0.0099 0.0169 -0.0359 0.0376 -0.0064 0.0270 -0.0085 47 FE2 3d0 0.1781 -0.0001 -0.0491 0.0222 -0.0614 0.1505 -0.0853 0.0293 -0.1409 0.0599 48 FE2 3d0 -0.2234 -0.1048 -0.1113 -0.1250 0.0144 -0.0065 0.0968 0.0861 -0.2136 -0.0662 49 FE2 3d1+ 0.0923 0.0294 -0.0111 -0.0248 0.0183 0.0362 -0.0210 -0.0936 -0.0145 0.0074 50 FE2 3d1+ -0.2156 -0.1176 0.0439 0.0875 -0.0283 -0.1007 0.0561 0.2912 0.0475 -0.0223 51 FE2 3d1+ 0.1947 -0.0325 -0.0367 0.1080 0.1035 -0.0013 0.0632 0.0443 -0.0398 -0.0418 52 FE2 3d2+ -0.1526 0.0180 0.0116 -0.0350 0.0360 0.0113 -0.0018 -0.1074 -0.0125 0.0090 53 FE2 3d2+ 0.3747 -0.0774 -0.0168 0.1035 -0.0800 -0.0412 0.0171 0.3231 0.0381 -0.0291 54 FE2 3d2+ -0.2405 0.0503 -0.0129 -0.0023 0.0686 -0.0211 -0.0235 -0.1558 0.0234 -0.0018 55 FE2 4f0 0.0030 0.4632 0.6601 0.2270 -0.0721 0.1388 -0.2171 0.0117 -0.0960 0.0006 56 FE2 4f1+ 0.0211 0.2120 0.1615 -0.4076 -0.1341 0.2505 -0.3871 0.2378 -0.1560 0.0753 57 FE2 4f2+ -0.0684 0.0840 0.0793 -0.1965 -0.0192 0.0887 -0.0477 -0.0165 0.0619 -0.0180 58 FE2 4f3+ 0.0240 0.0339 0.2009 0.7201 0.0180 -0.0967 0.1552 -0.0569 -0.1078 0.0548 59 H1 1s 0.0435 0.0109 -0.0328 0.0167 -0.0327 -0.0204 -0.0084 -0.0642 -0.0188 0.0112 60 H1 1s 0.0808 0.0515 -0.0850 -0.0392 0.0896 0.1212 0.0141 0.0305 -0.0784 0.0285 61 H23 1s -0.1021 -0.0475 0.0006 0.0207 0.0467 -0.0301 -0.0363 0.0520 -0.0295 0.0143 62 H23 1s 0.0558 -0.1512 -0.0986 0.0752 -0.0995 0.0257 0.1680 -0.0283 -0.0208 0.0732 63 O1 1s -0.0257 0.2339 -0.2355 0.0088 -0.0849 -0.1725 -0.1790 -0.2652 -0.0565 0.0314 64 O1 1s -0.0736 0.2964 -0.3281 0.0231 -0.0863 -0.1676 -0.1683 -0.2999 -0.0722 0.0870 65 O1 2px 0.0414 0.0522 -0.0858 0.0108 -0.0214 -0.0551 -0.0799 -0.1076 -0.0597 0.0182 66 O1 2px -0.1260 -0.2070 0.2866 -0.0191 0.0388 0.0499 0.1294 0.3144 0.1747 -0.0958 67 O1 2px -0.1204 -0.0406 0.1208 -0.0130 -0.0073 -0.0435 0.0106 0.0473 0.1173 -0.0100 68 O1 2pz -0.0386 -0.0731 -0.0003 0.0156 -0.0272 0.0877 -0.0729 -0.0037 -0.0642 0.0162 69 O1 2pz 0.0759 0.1608 -0.0625 0.0034 0.0677 -0.1628 0.1276 -0.0194 0.1068 -0.0124 70 O1 2pz -0.0985 -0.0979 -0.0165 0.0547 0.0925 0.0912 -0.1839 -0.2692 -0.0185 0.0123 71 O1 3d0 -0.1442 0.1265 -0.0501 -0.0525 0.0454 -0.0638 -0.1417 -0.0007 0.0504 -0.0476 72 O1 3d1+ -0.1089 -0.3198 0.1039 0.0644 0.1980 0.3190 -0.2452 -0.2549 -0.0195 0.0614 73 O1 3d2+ 0.0453 0.0937 -0.1267 0.0281 -0.0988 -0.1466 -0.1437 -0.2261 -0.0930 -0.0067 74 O23 1s 0.4883 -0.3272 0.0164 0.1324 0.1263 -0.3820 -0.3413 0.1774 0.0028 0.0387 75 O23 1s 0.7101 -0.4591 -0.0262 0.2254 0.1181 -0.4058 -0.2889 0.1867 0.0068 0.1944 76 O23 2px -0.1177 0.1070 -0.0152 -0.0352 -0.0679 0.0632 0.0876 -0.1357 0.0380 0.0100 77 O23 2px 0.2463 -0.3040 0.0203 0.1103 0.1652 -0.1024 -0.1171 0.3379 -0.1003 0.0410 78 O23 2px -0.3634 -0.0189 -0.0730 0.0050 0.0589 0.0190 -0.0085 -0.0079 -0.0980 0.0026 79 O23 2py 0.0110 0.0915 0.0365 -0.0618 -0.0201 0.1447 0.1150 -0.0034 0.0519 -0.0273 80 O23 2py 0.0018 -0.3552 -0.0948 0.2076 0.0222 -0.2796 -0.1082 0.0691 -0.1166 0.1802 81 O23 2py 0.2145 -0.1996 -0.0749 0.0534 -0.0130 0.0248 0.0417 0.0204 -0.1304 0.0285 82 O23 2pz -0.0509 -0.0501 -0.1264 0.1439 -0.0425 0.1400 -0.0928 0.0327 -0.1346 -0.0021 83 O23 2pz 0.0892 0.0506 0.2324 -0.3404 0.0217 -0.2271 0.1057 -0.0366 0.2511 0.1177 84 O23 2pz -0.1249 0.0038 -0.2353 0.1946 -0.3233 0.1053 -0.2569 0.2943 -0.2187 0.0022 85 O23 3d2- 0.3618 -0.1922 0.0395 0.0314 0.1646 -0.1840 -0.3161 0.1951 -0.1464 -0.0781 86 O23 3d1- 0.2512 0.0570 0.2673 -0.3480 0.2332 -0.2899 0.2910 -0.0774 -0.0481 -0.0517 87 O23 3d0 0.4999 -0.1120 0.0300 -0.0107 -0.0301 -0.1812 -0.2140 -0.0100 0.1393 -0.1050 88 O23 3d1+ -0.0033 -0.1478 0.3062 -0.2380 0.4086 -0.1081 0.1803 -0.2765 -0.0782 -0.0738 89 O23 3d2+ 0.6646 0.0578 0.0236 -0.0411 -0.0402 0.1688 0.1197 0.0091 0.1027 -0.0205 90 N12 1s -0.0039 -0.0168 0.0228 -0.0033 0.0231 0.0025 -0.0053 0.0063 0.0138 -0.0093 91 N12 2px 0.0161 0.0450 -0.0433 0.0068 -0.0654 0.0023 0.0156 -0.0061 -0.0613 0.0065 92 N12 2px 0.0171 -0.0500 0.0030 -0.0147 -0.0213 0.0777 0.0561 0.0529 -0.1764 -0.0190 93 N12 2py -0.0310 0.0723 -0.0705 0.0128 -0.0853 0.0084 0.0276 -0.0081 -0.1110 0.0064 94 N12 2py -0.1479 0.0131 -0.0643 -0.0200 -0.0781 0.1597 0.1321 0.0591 -0.3920 -0.0223 95 N12 2pz -0.0035 0.0558 -0.0667 0.0000 -0.0656 0.0157 0.0445 -0.0037 -0.1234 0.0096 96 N12 2pz -0.0610 -0.0545 -0.0360 -0.0049 -0.0210 0.0949 0.1065 0.0530 -0.3475 0.0152 97 N3 1s 0.0037 0.0222 -0.0094 0.0034 -0.0128 -0.0073 -0.0019 -0.0087 0.0157 -0.0026 98 N3 2px -0.0003 0.0348 -0.0212 -0.0012 -0.0370 -0.0111 0.0067 -0.0094 0.0184 0.0049 99 N3 2px 0.0107 -0.0032 0.0132 -0.0009 -0.0386 -0.0725 -0.0210 0.0003 0.1264 0.0182 100 N3 2pz -0.0226 -0.1148 0.0660 -0.0124 0.0930 0.0476 0.0163 0.0371 -0.1038 -0.0116 101 N3 2pz -0.0366 0.0116 -0.0244 0.0132 0.0560 0.0595 0.0462 -0.0045 -0.1659 -0.0209 102 N45 1s 0.0304 0.0055 0.0019 -0.0032 -0.0021 0.0094 0.0148 0.0124 0.0002 -0.0013 103 N45 2px -0.0195 0.0074 0.0002 -0.0061 0.0157 0.0005 -0.0219 -0.0822 0.0003 0.0070 104 N45 2px 0.2154 0.0209 0.0590 -0.0266 0.0348 0.0812 0.1259 -0.0107 0.0836 -0.0113 105 N45 2py -0.1067 0.0088 0.0051 -0.0131 0.0241 -0.0112 -0.0301 -0.0948 0.0089 0.0105 106 N45 2py 0.0875 0.1127 0.0667 -0.0746 0.0481 0.1184 0.2070 -0.2582 0.1706 -0.0019 107 N45 2pz 0.0413 -0.0108 -0.0001 0.0071 -0.0133 -0.0115 0.0213 0.0766 -0.0154 -0.0095 108 N45 2pz -0.3148 -0.1122 -0.0735 0.0057 -0.0436 -0.1431 -0.1308 0.1908 -0.1111 -0.0595 109 N6 1s 0.0000 0.0033 0.0014 -0.0077 -0.0009 0.0077 0.0057 -0.0112 -0.0022 0.0022 110 N6 2px -0.0012 0.0181 -0.0069 -0.0252 0.0179 0.0350 0.0125 -0.1033 -0.0224 0.0060 111 N6 2px -0.0235 -0.0198 -0.0501 0.0165 0.0323 -0.0361 -0.1245 -0.1704 -0.1099 0.0078 112 N6 2pz 0.0013 0.0162 -0.0049 -0.0233 0.0083 0.0197 -0.0006 -0.0619 -0.0210 0.0057 113 N6 2pz -0.0107 -0.0240 -0.0512 -0.0034 0.0419 -0.0167 -0.0643 -0.0998 -0.0990 -0.0303 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0469 -0.0621 0.1294 0.0002 0.0063 0.0425 -0.0143 -0.0296 -0.1373 0.0175 2 FE1 1s 0.2080 -0.2775 0.5811 -0.0029 0.0396 0.2375 -0.0613 -0.1602 -0.7518 0.0898 3 FE1 1s -0.2041 0.2766 -0.5880 0.0214 -0.0902 -0.4008 -0.0183 0.2309 1.1069 -0.0872 4 FE1 1s 0.0934 -0.1953 0.6002 -0.1219 0.1986 0.9629 0.9126 -0.1077 -1.8226 0.2257 5 FE1 1s -0.0507 0.2959 1.9639 0.3201 1.3277 1.8188 1.1788 -1.1922 -2.5265 -0.2835 6 FE1 1s 0.0123 0.0180 0.1638 0.0134 -0.0401 -0.0252 0.0258 -0.0044 -0.0253 0.0734 7 FE1 2px 0.0206 0.0027 -0.0007 0.0016 -0.0093 0.0070 0.0004 -0.0064 0.0015 -0.0023 8 FE1 2px 0.2475 0.0305 -0.0078 0.0118 -0.1204 0.1243 0.0182 -0.1167 0.0085 -0.1027 9 FE1 2px -0.3490 -0.0444 0.0115 -0.0287 0.2500 -0.2515 -0.0329 0.2135 -0.0095 0.1862 10 FE1 2px 0.4984 0.0137 0.0053 0.2004 -1.3845 1.2089 -0.0067 -0.1885 -0.1893 -0.5034 11 FE1 2px -0.0151 0.0036 0.0073 0.0255 0.1309 0.2173 -0.0277 -0.1790 0.0387 -0.2126 12 FE1 2pz -0.0017 -0.0071 -0.0021 -0.0030 -0.0010 -0.0014 0.0020 0.0024 0.0055 -0.0001 13 FE1 2pz -0.0191 -0.0909 -0.0254 -0.0412 -0.0109 -0.0247 0.0300 0.0472 0.0957 0.0110 14 FE1 2pz 0.0282 0.1304 0.0512 0.0581 0.0341 0.0799 -0.0386 -0.1032 -0.2536 -0.0212 15 FE1 2pz -0.0393 -0.2725 -0.6190 -0.1066 -0.4073 -1.0868 -0.7881 0.4944 2.2197 -0.1518 16 FE1 2pz -0.0166 -0.0546 -0.6750 -0.0925 -0.1231 -0.2230 -0.1172 0.2585 0.5215 -0.1888 17 FE1 3d0 0.0011 -0.0182 -0.0244 -0.0133 -0.0519 -0.0765 -0.0668 0.0212 0.1022 0.0232 18 FE1 3d0 -0.0051 0.0690 0.1478 0.0517 0.2008 0.3488 0.3102 -0.1033 -0.5103 -0.0408 19 FE1 3d0 0.0708 0.0619 -0.0231 -0.0481 -0.4513 -0.4810 -0.3964 0.0681 0.2924 0.2097 20 FE1 3d1+ 0.0269 -0.0057 -0.0034 0.0060 -0.2007 0.0432 0.0226 0.0015 -0.0361 -0.0550 21 FE1 3d1+ -0.0804 0.0251 0.0088 -0.0215 0.8193 -0.2061 -0.0919 -0.1258 0.2241 0.2066 22 FE1 3d1+ -0.0436 -0.0469 0.0143 -0.0865 -0.2591 -0.3725 0.1098 0.0345 -0.0917 -0.1699 23 FE1 3d2+ 0.0372 0.0088 0.0069 -0.0170 0.1560 0.0032 -0.0186 0.0108 0.0176 -0.0315 24 FE1 3d2+ -0.0892 -0.0278 -0.0230 0.0528 -0.6312 0.0086 0.0789 0.0178 -0.1175 0.1191 25 FE1 3d2+ 0.0760 -0.0211 0.0671 0.0360 0.8223 0.8432 -0.2434 -0.1632 0.2510 -0.7052 26 FE1 4f0 0.0000 -0.0456 -0.0959 -0.0332 0.0209 0.0263 0.0242 0.0053 0.0018 -0.0415 27 FE1 4f1+ 0.0931 -0.0062 -0.0054 -0.0021 -0.0850 0.0264 -0.0019 0.0599 -0.0346 0.0183 28 FE1 4f2+ 0.8756 0.1187 0.0081 -0.0396 0.1395 -0.0630 0.0045 -0.0252 0.0237 0.0388 29 FE1 4f3+ -0.2217 -0.1146 -0.0523 -0.0176 0.0342 0.0433 0.0132 -0.0217 -0.0758 -0.0141 30 FE2 1s 0.0143 -0.1267 0.3855 -0.0418 -0.0297 -0.0724 -0.0843 0.0272 0.1402 -0.0921 31 FE2 1s 0.0629 -0.5639 1.7102 -0.2005 -0.1451 -0.3776 -0.4310 0.1530 0.7705 -0.5075 32 FE2 1s -0.0590 0.5595 -1.6546 0.2477 0.1762 0.4895 0.4746 -0.2539 -1.1457 0.7317 33 FE2 1s -0.0250 -0.3695 1.0418 -0.2994 -0.1044 -0.5716 -0.1445 0.6992 2.2692 -1.4119 34 FE2 1s 0.0392 -0.1654 -2.5696 -0.2833 -1.1562 -1.6389 -0.9211 1.0000 2.3761 0.2245 35 FE2 1s -0.0093 -0.0302 -0.0794 -0.0045 0.0003 -0.0292 -0.1091 0.0086 0.0272 0.0133 36 FE2 2px 0.0098 0.0142 -0.0047 0.0064 0.0083 -0.0084 0.0021 0.0000 -0.0009 0.0007 37 FE2 2px 0.1308 0.1563 -0.0651 0.0355 0.1012 -0.1752 0.0570 -0.0267 -0.0437 -0.0095 38 FE2 2px -0.1655 -0.1984 0.0871 0.0087 -0.1712 0.3630 -0.1157 0.0162 0.1114 0.0114 39 FE2 2px -0.0007 0.1236 -0.1047 -0.4711 0.2771 -1.7749 0.4368 0.9097 -0.8708 0.1213 40 FE2 2px -0.0300 -0.0097 0.0016 0.0041 0.0072 -0.1814 0.0129 -0.0907 0.0165 0.0922 41 FE2 2pz 0.0026 -0.0038 -0.0412 0.0080 -0.0010 -0.0038 -0.0041 0.0008 0.0044 -0.0031 42 FE2 2pz 0.0216 -0.0265 -0.5164 0.0612 -0.0127 -0.0582 -0.0909 0.0027 0.0696 -0.0457 43 FE2 2pz -0.0263 0.0369 0.7385 -0.0446 0.0356 0.1259 0.1657 -0.0282 -0.2103 0.1229 44 FE2 2pz -0.0312 -0.1312 -1.7142 -0.2855 -0.2442 -0.7461 -0.0978 0.6910 2.3866 -0.9509 45 FE2 2pz 0.0078 -0.0917 -0.3553 -0.0344 -0.3128 -0.4374 -0.4100 0.1818 0.4921 0.2522 46 FE2 3d0 0.0010 0.0240 0.0572 0.0156 0.0073 0.0179 -0.0205 -0.0383 -0.1147 0.0308 47 FE2 3d0 -0.0090 -0.0857 -0.1991 -0.0716 -0.0541 -0.1342 0.1010 0.2008 0.5720 -0.1395 48 FE2 3d0 -0.0028 0.0327 -0.2692 0.0294 0.1147 0.1394 -0.4337 -0.3671 -0.4280 -0.1791 49 FE2 3d1+ 0.0249 0.0006 -0.0167 0.0397 -0.0079 0.2307 -0.0963 -0.0583 0.1297 0.0745 50 FE2 3d1+ -0.0834 -0.0154 0.0386 -0.1486 -0.0223 -0.8326 0.3308 0.3851 -0.5254 -0.2450 51 FE2 3d1+ -0.0996 -0.0861 0.0120 -0.1359 0.2090 -0.0304 -0.1486 0.2841 -0.0869 0.6473 52 FE2 3d2+ 0.0289 0.0451 -0.0005 0.0013 -0.0324 0.1202 -0.0528 0.0094 0.0587 -0.0213 53 FE2 3d2+ -0.0917 -0.1342 0.0071 -0.0174 0.0783 -0.4461 0.1875 0.0431 -0.2696 0.1086 54 FE2 3d2+ -0.0318 0.1138 -0.0283 -0.1404 0.1975 -0.1049 -0.1279 0.4747 0.1418 -0.5859 55 FE2 4f0 0.0264 -0.2972 -0.1307 -0.2972 -0.0273 -0.0022 -0.0425 -0.0257 -0.0053 0.0353 56 FE2 4f1+ -0.1464 0.5755 0.1297 0.2157 0.0070 -0.0524 0.0118 0.0905 -0.0586 0.0239 57 FE2 4f2+ 0.1078 -0.5305 -0.0700 0.7609 0.0537 -0.1061 0.0252 0.1065 -0.0558 -0.0430 58 FE2 4f3+ -0.0209 0.3869 0.0539 0.4591 0.0068 -0.0302 0.0110 0.0329 0.0632 -0.0430 59 H1 1s 0.0213 0.0061 0.0043 0.0008 0.0399 -0.3277 -0.3317 -0.8844 -0.0251 0.0224 60 H1 1s -0.0685 0.0444 0.0482 0.1503 -0.1435 -0.4145 -0.0840 -0.7246 0.0586 -0.3946 61 H23 1s -0.0216 0.0015 0.0193 0.0245 -0.0958 -0.0945 -1.2959 0.4855 -0.4959 -0.4587 62 H23 1s 0.0507 0.0043 0.0626 -0.0159 0.0775 0.0178 -0.8361 0.4607 -0.0880 1.1229 63 O1 1s 0.0687 0.0677 0.0133 0.1311 0.3888 0.3647 -0.1975 0.0134 0.4651 0.6005 64 O1 1s 0.0076 0.0854 0.0339 0.2668 0.5857 0.5545 -0.3587 0.0223 0.8551 1.2228 65 O1 2px 0.0253 0.0182 0.0199 0.0579 0.0093 -0.1148 -0.1204 -0.3559 0.0739 -0.0184 66 O1 2px -0.0204 -0.0877 -0.0703 -0.2289 -0.2848 0.3340 0.6139 1.4307 -0.4164 -0.0946 67 O1 2px -0.0167 -0.0275 -0.1133 -0.0229 -0.3989 -0.1164 0.0598 0.3938 -0.0687 0.3383 68 O1 2pz 0.0275 -0.0074 -0.0473 0.0632 -0.0967 0.2732 -0.0547 -0.1705 -0.0837 0.0280 69 O1 2pz -0.1383 -0.0054 0.0768 -0.2473 0.4689 -1.1593 0.1516 0.5961 0.3750 -0.0877 70 O1 2pz 0.0026 0.0758 -0.3199 -0.1106 -0.1813 -1.1050 -0.1286 0.3598 0.3785 0.2814 71 O1 3d0 0.0026 0.0399 -0.0647 0.0131 0.0684 -0.0711 -0.1226 -0.3634 0.0393 0.0401 72 O1 3d1+ -0.0098 -0.0159 -0.0041 0.0372 -0.3603 0.4140 -0.0323 -0.0973 -0.0799 0.0465 73 O1 3d2+ 0.1006 -0.0050 0.0444 -0.0268 0.1554 0.3154 0.1142 0.4857 0.0815 0.1433 74 O23 1s -0.0243 -0.0192 0.0284 0.0746 -0.6171 -0.4357 0.5707 0.0860 -0.3648 0.1166 75 O23 1s 0.0070 0.0514 0.0538 0.1191 -0.9814 -0.7386 0.9542 0.1737 -0.6572 0.1411 76 O23 2px 0.0815 0.0405 -0.0250 -0.0404 -0.0923 -0.0366 0.2746 -0.0311 -0.0185 0.1715 77 O23 2px -0.1975 -0.0687 0.0843 0.1219 0.1220 -0.0339 -0.9734 0.1834 -0.0977 -0.3702 78 O23 2px -0.0466 -0.0282 0.1278 0.0549 0.2648 0.2458 -0.2024 0.4162 0.1686 0.2927 79 O23 2py -0.0301 0.0037 -0.0409 -0.0021 0.1298 0.1236 0.3129 -0.2451 0.2093 -0.3557 80 O23 2py 0.0672 0.0163 0.1237 0.0412 -0.6441 -0.5795 -1.2569 0.9367 -0.9284 1.0892 81 O23 2py 0.0077 -0.0720 0.1574 0.0573 -0.4954 -0.2933 0.0185 -0.0025 -0.4058 0.5926 82 O23 2pz -0.0361 -0.0549 -0.1041 -0.0533 0.1785 -0.1009 -0.0192 0.0167 -0.3877 0.0174 83 O23 2pz 0.1394 0.0645 0.1614 0.1534 -0.7763 0.4242 -0.1175 -0.0290 1.5801 -0.2241 84 O23 2pz 0.0793 -0.0546 -0.4699 -0.0026 -0.7054 -0.0868 -0.6625 0.2571 0.8650 -0.1983 85 O23 3d2- -0.1583 -0.1428 0.1139 0.0932 -0.0451 -0.0361 0.6810 -0.2737 0.2042 0.1674 86 O23 3d1- 0.0844 0.1101 -0.0659 0.1102 -0.4844 0.2495 -0.1550 0.0026 0.3901 -0.1527 87 O23 3d0 0.0272 -0.0230 -0.1658 -0.0499 -0.0560 -0.0202 -0.3916 0.1981 -0.2375 -0.2170 88 O23 3d1+ -0.1207 0.1172 -0.0246 -0.0342 -0.0068 -0.0383 -0.0660 0.0352 0.1716 -0.0422 89 O23 3d2+ -0.1503 -0.0575 -0.0749 0.1030 0.1464 0.0900 -0.4536 0.0788 0.0503 0.0199 90 N12 1s -0.0083 0.0002 0.0083 0.0005 0.0238 0.0187 0.0095 -0.0008 0.0003 -0.0103 91 N12 2px 0.0348 -0.0092 -0.0015 -0.0005 -0.0431 0.1870 0.0434 -0.0504 -0.1281 -0.2576 92 N12 2px -0.0191 -0.0410 -0.0170 -0.0209 -0.0620 -0.1603 -0.0490 0.0965 0.1052 0.1621 93 N12 2py 0.0362 -0.0162 -0.0027 -0.0112 -0.0390 0.0109 0.0946 -0.0215 -0.1911 0.0983 94 N12 2py 0.0796 -0.0868 0.0030 -0.0409 -0.0596 0.0552 -0.1238 0.0609 0.2291 -0.1200 95 N12 2pz 0.0257 -0.0146 -0.0010 -0.0064 -0.0538 -0.1594 -0.1092 -0.0093 0.2424 0.0166 96 N12 2pz 0.0341 -0.0502 0.0614 0.0232 -0.0183 0.1117 0.0154 0.0382 0.0227 0.1085 97 N3 1s 0.0085 0.0032 0.0022 -0.0028 -0.0067 0.0082 0.0209 -0.0100 -0.0155 -0.0118 98 N3 2px 0.0273 0.0079 -0.0006 0.0022 -0.1383 -0.0996 -0.0254 0.0889 0.0368 0.2033 99 N3 2px 0.0256 0.0271 0.0269 0.0453 0.0656 0.1539 -0.0198 0.0095 -0.0966 0.0779 100 N3 2pz -0.0488 -0.0301 0.0039 -0.0011 0.0824 0.0026 -0.0592 0.0636 0.0266 0.0727 101 N3 2pz -0.0243 -0.0325 0.0421 -0.0153 0.0709 -0.0496 0.1152 -0.0253 -0.1104 0.0259 102 N45 1s -0.0036 -0.0098 0.0209 -0.0070 0.0132 0.0057 -0.0062 0.0086 0.0128 -0.0138 103 N45 2px 0.0129 0.0154 0.0102 -0.0206 -0.0084 -0.1543 0.0674 0.1656 -0.0074 -0.2226 104 N45 2px -0.0083 -0.0608 0.3410 0.0138 -0.0024 0.1431 -0.0894 -0.0436 -0.1287 0.2010 105 N45 2py 0.0219 0.0175 0.0312 0.0039 -0.0178 -0.0038 0.0454 -0.0433 0.1171 0.0874 106 N45 2py 0.0428 -0.0034 0.5570 -0.0461 0.1022 0.0314 -0.1125 0.0433 -0.2587 -0.2344 107 N45 2pz -0.0175 -0.0159 -0.0519 -0.0164 0.0068 -0.0530 0.0549 0.1559 0.1328 -0.0391 108 N45 2pz -0.0084 0.0738 -0.5620 0.0540 -0.0999 0.0331 -0.0884 -0.1602 -0.1547 -0.1534 109 N6 1s 0.0050 -0.0015 0.0093 0.0068 -0.0141 -0.0045 0.0075 -0.0051 0.0028 0.0074 110 N6 2px 0.0258 0.0186 -0.0240 0.0254 -0.0106 -0.0257 0.0011 -0.0410 -0.1130 0.1141 111 N6 2px 0.0180 0.0670 -0.3806 -0.0835 -0.0083 -0.0848 0.0096 0.2252 0.1096 0.0125 112 N6 2pz 0.0184 0.0135 -0.0287 0.0202 -0.0090 0.0036 0.0397 -0.0506 0.1490 -0.1369 113 N6 2pz 0.0072 0.0591 -0.2895 -0.0605 0.1269 -0.0003 -0.0774 0.0145 -0.0779 -0.0229 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0410 -0.0538 0.0366 0.1700 -0.0007 -0.0390 0.0147 0.0608 -0.1430 0.1036 2 FE1 1s 0.2276 -0.3036 0.2078 0.9467 -0.0087 -0.2343 0.0861 0.3678 -0.8826 0.6513 3 FE1 1s -0.3309 0.4721 -0.3287 -1.2818 0.0315 0.4083 -0.1175 -0.5741 1.3596 -1.0974 4 FE1 1s 0.9210 -1.1323 0.7996 3.2809 -0.2088 -1.3004 0.5375 1.6583 -4.7115 1.9424 5 FE1 1s -0.7076 0.1144 -0.2631 2.2737 2.3110 -0.4786 -1.2948 -1.1469 0.6323 -3.9537 6 FE1 1s -0.0727 0.0590 -0.0323 0.5018 0.1603 -0.1767 -0.0472 0.0409 -0.0357 0.1327 7 FE1 2px -0.0005 -0.0014 -0.0009 0.0004 -0.0018 0.0002 0.0032 -0.0005 -0.0003 0.0004 8 FE1 2px -0.0212 0.0008 0.0159 -0.0075 0.0253 0.0294 0.0457 0.0259 0.0299 -0.0103 9 FE1 2px 0.0000 -0.0244 -0.0093 0.0173 -0.0418 -0.0583 -0.0900 -0.0303 -0.0593 0.0235 10 FE1 2px 0.7985 0.6285 -0.4214 -0.0629 -0.2125 0.2264 -0.1824 -0.2217 0.2342 0.0346 11 FE1 2px -0.1650 -0.0332 0.1276 -0.0421 0.1177 0.1034 -0.1830 0.0891 0.0679 -0.0655 12 FE1 2pz -0.0001 0.0008 -0.0005 -0.0031 0.0000 0.0013 -0.0005 0.0001 -0.0036 0.0013 13 FE1 2pz 0.0059 0.0083 -0.0039 -0.1179 -0.0536 -0.0229 0.0133 -0.0254 0.0350 -0.0983 14 FE1 2pz 0.0002 -0.0445 0.0281 0.2618 0.0963 -0.0046 -0.0258 0.0748 -0.1120 0.2755 15 FE1 2pz 0.0388 0.5303 -0.4473 -1.9909 -0.2402 1.0788 0.0117 -0.7153 1.4265 -2.2582 16 FE1 2pz 0.4880 -0.2860 0.1859 -0.8083 -0.5531 0.5139 0.2961 0.2446 -0.2807 0.3954 17 FE1 3d0 -0.0259 0.0429 -0.0306 -0.0143 -0.0032 0.0152 0.0078 0.0038 -0.0027 0.0039 18 FE1 3d0 0.0505 -0.1427 0.1161 0.1481 0.0100 -0.1001 -0.0235 -0.0035 -0.0064 0.0471 19 FE1 3d0 -0.3223 0.1609 -0.0921 0.7882 0.1807 -0.6662 -0.0307 0.3590 -0.3004 1.4962 20 FE1 3d1+ 0.0492 0.0645 -0.0418 -0.0191 0.0714 -0.0052 -0.0425 -0.0345 -0.0228 -0.0015 21 FE1 3d1+ -0.3284 -0.3601 0.1981 0.0903 -0.2689 0.0135 0.3085 0.1725 0.1035 0.0144 22 FE1 3d1+ -0.3612 0.0394 -0.2018 -0.1502 1.0465 -0.2430 -0.2787 0.4085 -0.2230 -0.2432 23 FE1 3d2+ -0.0025 0.0255 -0.0582 0.0026 0.0213 -0.0171 0.0527 0.0049 0.0005 0.0066 24 FE1 3d2+ 0.0995 -0.0199 0.2018 -0.0195 -0.1063 0.0705 -0.2793 -0.0467 -0.0132 -0.0152 25 FE1 3d2+ 0.1505 0.4678 -0.7951 -0.0199 0.6212 -0.1327 0.4528 0.0465 0.0207 -0.2613 26 FE1 4f0 0.0591 -0.0524 0.0291 -0.0432 -0.0129 0.0187 0.0049 0.0190 -0.0525 0.0266 27 FE1 4f1+ 0.0653 0.0409 0.0057 -0.0051 -0.0205 0.0085 -0.0125 -0.0156 0.0074 -0.0008 28 FE1 4f2+ -0.0706 -0.0806 0.0322 -0.0005 0.0171 -0.0010 0.0065 0.0035 -0.0027 0.0086 29 FE1 4f3+ 0.0159 -0.0315 0.0220 0.0049 -0.0026 -0.0141 -0.0040 0.0141 -0.0153 0.0599 30 FE2 1s 0.1066 -0.0631 0.0250 -0.1638 -0.0297 0.0817 0.0120 0.0196 -0.1191 -0.0466 31 FE2 1s 0.5915 -0.3553 0.1428 -0.9244 -0.1682 0.4554 0.0707 0.1195 -0.7426 -0.2958 32 FE2 1s -0.8729 0.5437 -0.2160 1.3202 0.2337 -0.5648 -0.0957 -0.1847 1.1182 0.4828 33 FE2 1s 1.8975 -1.2002 0.5914 -3.1093 -0.9594 1.2021 0.4870 0.7182 -3.8375 -1.4362 34 FE2 1s 0.1117 0.2265 0.0069 -2.6059 -1.7155 0.1491 0.7123 0.3293 2.5517 4.1310 35 FE2 1s 0.0139 0.0059 -0.0023 -0.4771 -0.1998 0.1745 0.0866 -0.0598 0.0592 -0.1712 36 FE2 2px -0.0016 -0.0012 0.0026 -0.0003 0.0032 -0.0003 0.0032 -0.0018 0.0002 0.0025 37 FE2 2px -0.0006 0.0211 -0.0022 -0.0032 0.0160 -0.0144 0.0335 0.0787 -0.0148 -0.0531 38 FE2 2px -0.0005 -0.0493 -0.0121 0.0151 -0.0513 0.0284 -0.0695 -0.1447 0.0331 0.1085 39 FE2 2px 0.1160 0.4954 0.4212 -0.1521 0.4250 -0.1532 -0.1855 0.4695 -0.2403 -0.3684 40 FE2 2px 0.0091 0.0347 -0.1184 0.0443 -0.2104 -0.0563 -0.1623 0.3721 -0.0297 -0.1723 41 FE2 2pz 0.0028 -0.0015 0.0010 -0.0025 -0.0001 -0.0011 -0.0001 -0.0007 0.0020 0.0002 42 FE2 2pz 0.0491 -0.0194 0.0023 -0.1069 -0.0136 0.0922 0.0023 0.0044 -0.0156 -0.0292 43 FE2 2pz -0.1427 0.0733 -0.0152 0.2681 0.0339 -0.1647 -0.0042 -0.0130 0.0600 0.0840 44 FE2 2pz 1.2654 -0.6776 0.1665 -2.3401 -0.4877 0.5378 0.1290 0.0458 -0.6713 -1.4621 45 FE2 2pz -0.2074 0.2418 -0.1279 -1.1200 -0.5913 -0.0186 0.2328 -0.0928 0.7521 0.4581 46 FE2 3d0 -0.0608 0.0383 -0.0107 0.0101 -0.0172 0.0122 -0.0012 0.0031 -0.0134 0.0203 47 FE2 3d0 0.2491 -0.1339 0.0276 -0.1128 0.0443 -0.0293 0.0120 -0.0424 0.0605 -0.2076 48 FE2 3d0 -0.1809 0.1022 -0.0412 -1.6169 -0.3899 0.3850 -0.1329 0.1132 -0.0361 -0.2325 49 FE2 3d1+ -0.0402 -0.0419 0.0415 -0.0090 0.0624 -0.0137 0.0562 0.0486 0.0021 -0.0223 50 FE2 3d1+ 0.2035 0.2380 -0.0816 0.0193 -0.2007 0.0474 -0.3109 -0.2017 -0.0166 0.1051 51 FE2 3d1+ 0.0029 0.0472 0.0837 -0.3645 1.3644 -0.2322 0.4810 0.1957 -0.3103 -0.5884 52 FE2 3d2+ -0.0602 0.0025 0.1003 0.0219 -0.0235 -0.0009 0.0536 -0.0121 0.0059 0.0057 53 FE2 3d2+ 0.2596 0.0413 -0.3545 -0.1026 0.1325 0.0010 -0.2525 0.0173 -0.0403 -0.0325 54 FE2 3d2+ -0.6566 0.1426 1.1029 0.2974 -0.5619 0.0178 0.4611 0.2225 0.1673 0.2544 55 FE2 4f0 -0.0568 0.0433 -0.0311 -0.0440 -0.0193 0.0143 -0.0011 -0.0161 0.0460 -0.0096 56 FE2 4f1+ 0.0446 0.0426 0.0135 -0.0189 0.0458 -0.0044 -0.0133 0.0048 -0.0064 -0.0056 57 FE2 4f2+ 0.0175 0.0567 0.0583 -0.0048 0.0332 -0.0038 0.0003 0.0059 -0.0085 -0.0114 58 FE2 4f3+ 0.0543 -0.0324 0.0180 -0.0148 0.0117 -0.0050 -0.0047 0.0025 -0.0041 -0.0102 59 H1 1s 0.5080 0.2192 0.5308 0.0150 0.1811 -0.3207 0.2462 -0.1260 0.1931 -0.1247 60 H1 1s -1.3021 -0.6646 -1.0038 0.5147 0.1833 1.3081 0.4661 0.0815 0.8296 -0.1691 61 H23 1s 0.0948 -0.7145 -0.3095 0.1510 -0.0345 -0.5400 -0.3214 -0.1531 0.3347 -0.2732 62 H23 1s 0.2591 1.9788 0.2516 0.7044 0.6438 2.3141 -0.6340 -0.7939 1.4133 0.1740 63 O1 1s -0.5445 0.1220 0.0462 -0.0539 -0.3384 -0.3457 -0.3191 0.0788 0.0967 0.0006 64 O1 1s -0.9378 0.2808 0.1230 -0.0688 -0.6822 -0.7051 -0.8185 0.0654 0.2417 -0.0256 65 O1 2px -0.3087 -0.1537 -0.1437 0.1492 0.0578 0.2412 0.2128 0.0077 0.1684 -0.0810 66 O1 2px 1.1505 0.3453 0.3393 -0.5720 -0.2206 -0.7505 -0.8173 0.0538 -0.9878 0.4458 67 O1 2px 0.5451 -0.2860 0.1571 -0.1250 -0.2268 -0.1022 -0.1319 0.1162 -1.4804 0.3374 68 O1 2pz 0.0831 0.0526 -0.1320 -0.0722 -0.1791 0.0245 -0.0210 -0.0002 0.0058 0.1587 69 O1 2pz -0.2286 -0.1744 0.3667 -0.0233 0.5023 -0.0169 0.0732 0.0116 -0.0114 -0.6892 70 O1 2pz 0.1371 0.1106 0.2123 -0.2145 -1.5375 -0.0261 -0.0005 0.3418 0.1197 1.8901 71 O1 3d0 0.0736 -0.0869 0.1059 0.0065 0.0658 -0.0559 0.0963 -0.0737 0.0961 0.0226 72 O1 3d1+ -0.0719 0.0046 0.0846 0.2277 0.1044 -0.0702 0.0069 0.0048 -0.0183 0.0849 73 O1 3d2+ -0.2440 -0.0348 -0.1565 -0.0359 -0.0520 0.0286 -0.0341 -0.0216 0.0692 0.0015 74 O23 1s -0.5581 0.7641 -0.4283 -0.3467 -0.0640 -0.5557 0.4164 -0.1026 0.1470 -0.4555 75 O23 1s -1.1102 1.4062 -0.8526 -0.5963 -0.0610 -1.1184 1.0174 -0.2518 0.4302 -1.2078 76 O23 2px 0.1272 -0.4137 -0.0729 -0.1900 0.0777 -0.2103 0.2664 -0.2680 -0.1839 0.1097 77 O23 2px -0.4807 1.2315 -0.0099 0.6278 -0.1238 0.7020 -0.8684 0.5439 0.9905 -0.5072 78 O23 2px -0.2928 -0.1247 -0.2517 0.1269 0.4583 -0.0455 0.6020 -1.9107 1.2375 0.5160 79 O23 2py -0.1445 -0.3282 0.0934 -0.1462 -0.1740 -0.3971 0.0966 0.3752 -0.1923 0.0513 80 O23 2py 0.3109 1.3486 -0.5313 0.5606 0.6243 1.2967 -0.5321 -1.4779 1.2979 -0.5404 81 O23 2py -0.1485 0.5549 -0.1927 -0.0043 0.2877 0.1851 -1.0521 -0.2617 2.4213 -0.3775 82 O23 2pz -0.2393 -0.0128 0.1947 -0.2197 0.0085 0.0469 0.0460 0.0595 -0.0001 0.3819 83 O23 2pz 0.8043 0.0535 -0.5845 0.1707 -0.0701 0.0514 -0.1484 -0.3214 0.0724 -1.5264 84 O23 2pz -0.3378 0.0720 0.0136 -1.2529 0.3787 0.0585 0.5786 0.3398 0.3806 3.7535 85 O23 3d2- -0.2155 0.2148 -0.0037 -0.0687 -0.0269 0.0427 0.0004 -0.0221 0.1386 0.0442 86 O23 3d1- 0.0423 -0.0226 0.1157 -0.4132 -0.0659 0.1763 0.0154 -0.0707 0.0725 -0.0989 87 O23 3d0 0.1179 -0.0902 -0.0385 0.0285 0.0511 -0.0862 -0.1669 -0.0145 0.2073 0.0159 88 O23 3d1+ 0.0457 0.0015 -0.0433 -0.2728 0.0906 0.0693 0.0111 -0.0220 0.0065 -0.1107 89 O23 3d2+ -0.0046 -0.3498 -0.0090 0.0745 -0.0460 -0.0299 -0.0494 -0.0083 -0.0693 0.0547 90 N12 1s -0.0118 -0.0020 -0.0014 0.0183 0.0168 -0.0022 -0.0088 -0.0064 0.0364 -0.0109 91 N12 2px 0.2471 0.1544 -0.2429 -0.0173 0.0161 0.0346 0.4453 -0.0503 0.0582 -0.0457 92 N12 2px 0.1412 -0.0906 0.0124 0.1650 -0.3283 0.0060 0.5139 -0.0968 -0.0511 0.3101 93 N12 2py 0.0444 -0.3168 0.2976 -0.0569 -0.1047 0.2220 -0.2510 0.0756 0.1644 -0.3862 94 N12 2py 0.1429 0.0860 -0.1818 0.2091 0.0966 -0.0561 0.0146 0.3618 -0.1629 -0.0693 95 N12 2pz -0.2351 0.1770 -0.1091 -0.0244 0.1968 -0.2189 -0.1460 -0.0907 -0.1841 0.3483 96 N12 2pz -0.0465 0.1445 0.0023 -0.0859 -0.2855 -0.0802 0.1457 -0.1911 -0.1050 0.4677 97 N3 1s 0.0111 0.0025 0.0000 -0.0006 0.0251 0.0092 -0.0174 -0.0170 0.0181 -0.0085 98 N3 2px 0.0681 0.0176 -0.0224 0.0737 -0.3284 -0.0351 0.2646 0.2324 0.1822 0.0537 99 N3 2px 0.0880 0.0708 -0.1703 -0.0638 -0.2225 0.0075 0.2936 0.1319 0.2631 -0.1313 100 N3 2pz 0.0740 0.0191 -0.0318 0.0264 -0.1844 -0.0041 0.1866 0.0655 0.1131 -0.0152 101 N3 2pz -0.0581 -0.0123 -0.0055 -0.0840 0.0586 -0.0176 -0.0497 0.2598 -0.0246 0.0454 102 N45 1s -0.0107 0.0040 0.0082 -0.0281 -0.0029 0.0171 -0.0026 0.0066 0.0601 0.0475 103 N45 2px -0.0378 0.0316 0.3075 0.1157 0.0920 0.0131 0.3687 -0.1556 0.1080 0.1631 104 N45 2px 0.0402 -0.0466 0.0358 -0.2967 0.3868 0.0507 0.3799 -0.1524 -0.2099 -0.0881 105 N45 2py 0.2624 -0.1702 -0.2047 0.0435 0.1780 0.0150 -0.2298 0.3738 0.2172 0.3308 106 N45 2py -0.1955 0.0433 0.3574 -0.2972 -0.1849 0.2205 -0.0230 0.5050 -0.0367 0.2818 107 N45 2pz 0.2008 -0.1288 0.0782 -0.0067 0.3498 0.0483 0.1136 0.3571 0.2397 0.3569 108 N45 2pz 0.0218 -0.0771 0.0394 -0.2377 -0.2826 0.1826 -0.1616 0.3944 0.3773 0.8947 109 N6 1s 0.0096 -0.0024 -0.0062 -0.0163 0.0017 0.0069 -0.0034 -0.0014 0.0211 0.0041 110 N6 2px -0.0275 0.0288 -0.0956 -0.1445 0.0881 -0.0019 0.0274 0.1697 -0.0504 -0.1582 111 N6 2px -0.1048 0.0345 0.2571 0.1590 0.1708 -0.1058 0.2171 0.1645 0.1491 -0.0904 112 N6 2pz 0.0749 -0.0555 -0.0031 0.1441 -0.2352 0.0330 -0.1587 -0.2515 0.0275 0.1840 113 N6 2pz 0.0088 0.0292 0.0457 -0.1336 0.1128 0.0132 0.0665 -0.1514 0.0211 0.2859 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.0108 -0.0334 -0.0219 0.0381 0.0066 -0.0105 0.0466 0.0261 0.0079 -0.0052 2 FE1 1s -0.0674 -0.2117 -0.1384 0.2435 0.0463 -0.0729 0.3418 0.2341 0.0445 0.0598 3 FE1 1s 0.1315 0.4104 0.2730 -0.4417 -0.0599 0.1240 -0.5524 -0.3577 -0.1469 -0.0869 4 FE1 1s 0.0905 0.1930 0.2316 0.0802 -0.1699 0.3364 0.4601 1.5643 1.2329 -0.4197 5 FE1 1s 0.5596 -1.0299 -0.9199 1.5668 -2.3973 -1.6569 -5.8425 -15.9154 1.3283 -0.3476 6 FE1 1s 0.0038 -0.0364 0.0329 0.0021 -0.1394 -0.0904 -0.1109 -0.7276 0.8311 0.4761 7 FE1 2px -0.0063 -0.0013 -0.0060 -0.0078 0.0067 0.0002 -0.0021 -0.0035 -0.0023 0.0001 8 FE1 2px 0.1146 0.0108 0.1547 0.1492 -0.0461 -0.0113 0.0156 0.0110 0.0101 -0.0002 9 FE1 2px -0.2242 -0.0242 -0.3665 -0.3416 0.0964 0.0239 -0.0474 -0.0233 -0.0282 0.0006 10 FE1 2px 0.9882 0.5848 1.6171 1.8797 -0.4749 -0.5022 0.2427 0.1840 0.2417 0.1230 11 FE1 2px 0.5130 0.0724 0.4766 0.4453 -0.0614 -0.5821 -0.1099 0.1780 0.1256 -0.0185 12 FE1 2pz -0.0004 -0.0018 -0.0011 0.0011 -0.0048 -0.0008 -0.0062 -0.0218 0.0313 -0.0583 13 FE1 2pz 0.0231 0.0841 0.0590 -0.0655 0.0345 0.0128 0.0133 0.0865 -0.0925 0.0371 14 FE1 2pz -0.0628 -0.2259 -0.1599 0.1854 -0.0747 -0.0439 0.0055 -0.2219 0.2659 -0.1315 15 FE1 2pz 0.3756 0.9177 0.5375 -0.6328 0.5726 -0.0200 -0.0423 1.1783 -3.2555 0.6577 16 FE1 2pz -0.0327 0.4033 0.2731 -0.4543 0.5204 0.5250 0.7742 3.8636 -1.3674 -1.3431 17 FE1 3d0 0.0014 -0.0043 -0.0034 0.0063 0.0044 -0.0258 0.0688 0.0011 0.0291 -0.0024 18 FE1 3d0 -0.0037 0.0387 0.0585 -0.0454 -0.0511 0.1579 -0.4182 -0.0326 -0.0971 0.0374 19 FE1 3d0 -0.3641 -0.5366 -0.5364 0.1351 0.1750 -0.8719 3.4463 0.6523 3.2976 -0.6165 20 FE1 3d1+ -0.0274 0.0047 -0.0058 -0.0082 -0.0344 0.0193 0.0110 0.0067 -0.0061 -0.0004 21 FE1 3d1+ 0.1581 -0.0359 0.0116 -0.0043 0.2233 -0.0670 -0.0244 -0.0424 0.0309 0.0159 22 FE1 3d1+ -0.4913 -0.6484 -1.6216 -1.4121 -1.8895 0.3782 -0.1639 0.3915 -0.2862 0.1736 23 FE1 3d2+ 0.0198 -0.0004 -0.0318 -0.0076 -0.0663 0.0307 0.0175 0.0046 -0.0076 0.0024 24 FE1 3d2+ -0.1137 0.0118 0.1675 0.0557 0.3741 -0.1913 -0.1266 -0.0246 0.0439 -0.0296 25 FE1 3d2+ 0.1265 -0.0413 0.0440 0.3161 -2.5055 1.0187 0.9178 0.2742 -0.2266 0.2582 26 FE1 4f0 -0.0076 -0.0354 -0.0282 0.0378 0.0026 0.0065 -0.0159 0.0103 -0.0207 -0.0150 27 FE1 4f1+ 0.0172 0.0063 0.0408 0.0360 0.0077 -0.0008 0.0120 -0.0032 0.0036 0.0056 28 FE1 4f2+ 0.0103 0.0034 -0.0637 -0.0439 0.0026 -0.0026 -0.0156 0.0017 -0.0046 0.0000 29 FE1 4f3+ -0.0173 -0.0494 -0.0365 0.0423 -0.0003 -0.0102 0.0195 -0.0179 0.0181 -0.0026 30 FE2 1s 0.0073 -0.0291 -0.0384 0.0447 -0.0018 -0.0184 0.0031 -0.0407 -0.0179 -0.0084 31 FE2 1s 0.0462 -0.1849 -0.2463 0.2879 -0.0193 -0.1275 0.0103 -0.3794 -0.1488 0.0572 32 FE2 1s -0.0696 0.3437 0.4438 -0.5273 -0.0007 0.2212 -0.0621 0.5978 0.3149 -0.0776 33 FE2 1s 0.5192 0.3714 0.0375 0.1943 -0.3801 0.1763 -1.5576 -1.1141 -1.3784 -0.1916 34 FE2 1s -0.9906 0.0019 0.1036 -0.8287 2.7252 1.3372 6.4676 15.8834 -1.1379 -1.2147 35 FE2 1s 0.0087 0.0595 -0.0100 -0.0125 0.1571 0.0946 0.1293 0.6563 -0.8721 0.2955 36 FE2 2px 0.0066 0.0070 -0.0019 0.0071 -0.0049 -0.0097 -0.0010 0.0033 0.0019 -0.0011 37 FE2 2px -0.0927 -0.1629 0.0355 -0.1135 0.0465 0.0606 0.0033 -0.0082 -0.0048 -0.0008 38 FE2 2px 0.1708 0.3655 -0.0852 0.2520 -0.1091 -0.1321 -0.0077 0.0232 0.0153 0.0024 39 FE2 2px -0.7334 -1.6095 -0.1106 -1.4757 0.6245 0.4224 -0.1930 -0.1329 -0.1319 -0.0219 40 FE2 2px -0.6406 -0.4493 0.0826 -0.3954 0.4945 -0.1096 -0.2101 -0.0509 0.0169 -0.0491 41 FE2 2pz -0.0003 -0.0003 0.0017 -0.0020 -0.0037 0.0005 -0.0083 -0.0288 0.0359 0.0677 42 FE2 2pz -0.0064 -0.0576 -0.0679 0.0737 0.0410 -0.0141 0.0633 0.0805 -0.0886 -0.0387 43 FE2 2pz 0.0146 0.1643 0.1899 -0.2122 -0.1032 0.0526 -0.1762 -0.1910 0.2624 0.1524 44 FE2 2pz 0.2009 -0.4462 -0.7107 0.9374 0.6081 -0.1527 0.2729 1.4247 -3.0096 -0.9279 45 FE2 2pz -0.1704 -0.1025 -0.1833 0.0860 0.7769 0.1577 1.6652 3.3926 -1.6325 1.0568 46 FE2 3d0 -0.0007 -0.0054 -0.0074 0.0079 -0.0059 -0.0193 0.0115 -0.0378 -0.0409 -0.0046 47 FE2 3d0 0.0316 0.0789 0.0459 -0.0480 0.0533 0.1303 -0.0824 0.2580 0.1840 0.0355 48 FE2 3d0 0.0080 -0.7160 -0.5279 0.7328 -0.1208 -1.3354 0.2680 -2.3256 -4.0333 -0.4973 49 FE2 3d1+ -0.0520 -0.0354 0.0083 -0.0280 -0.0150 -0.0092 -0.0084 0.0109 0.0001 0.0034 50 FE2 3d1+ 0.2755 0.1409 -0.0690 0.0821 0.1042 0.0518 0.0244 -0.0495 0.0009 -0.0203 51 FE2 3d1+ -0.6297 -1.9117 0.2002 -1.2353 -0.8831 -0.7226 -0.4366 0.4860 0.0051 0.0837 52 FE2 3d2+ -0.0276 0.0108 -0.0164 -0.0090 0.0201 0.0646 0.0253 -0.0254 -0.0094 -0.0040 53 FE2 3d2+ 0.1285 -0.0932 0.0745 0.0197 -0.1197 -0.3807 -0.1544 0.1471 0.0543 0.0196 54 FE2 3d2+ 0.1248 0.2357 -0.2365 -0.2557 1.2720 2.2471 0.8706 -0.8851 -0.3002 -0.1587 55 FE2 4f0 0.0031 0.0348 0.0288 -0.0339 -0.0046 -0.0034 -0.0046 -0.0049 -0.0261 0.0123 56 FE2 4f1+ 0.0050 -0.0332 0.0080 -0.0195 -0.0018 0.0070 0.0003 -0.0004 -0.0014 0.0022 57 FE2 4f2+ 0.0217 -0.0552 0.0181 -0.0184 0.0138 0.0063 0.0034 -0.0011 0.0004 -0.0033 58 FE2 4f3+ -0.0022 -0.0425 -0.0408 0.0476 0.0143 -0.0145 0.0297 0.0030 -0.0167 -0.0060 59 H1 1s 0.1352 0.0545 0.1409 -0.0533 -0.1029 0.4199 -0.0507 0.0396 -0.0019 0.0240 60 H1 1s -0.3595 -0.2264 0.2871 -0.0345 0.2905 -0.1696 -0.1547 0.0413 0.0811 0.3517 61 H23 1s -0.0537 0.2676 0.1142 -0.1728 0.0962 -0.0046 -0.6266 0.2390 0.1388 -0.0680 62 H23 1s 0.0949 0.0347 -0.3500 -0.1040 -0.0172 0.2568 0.1680 -0.0791 -0.1066 1.1268 63 O1 1s 0.0365 0.9617 -0.3691 -0.7205 -0.1667 -0.3983 -0.2178 0.0161 -0.0215 -0.1130 64 O1 1s 0.1314 2.2780 -0.9595 -1.6395 -0.4084 -0.7711 -0.7017 0.1320 -0.0393 -0.2338 65 O1 2px -0.0074 0.0825 0.1111 -0.1134 -0.0230 0.1296 -0.0621 0.0217 -0.0022 0.0378 66 O1 2px 0.0031 -0.5800 -0.4493 0.6988 0.1377 -0.6547 0.4091 -0.1327 -0.0017 -0.2511 67 O1 2px 0.2653 0.4697 -0.3939 -0.1702 -0.2859 -0.3041 0.0203 -0.0128 -0.1235 -0.6944 68 O1 2pz -0.2751 0.0824 0.1110 0.0620 -0.0169 0.0476 0.0207 0.0382 0.0601 0.0107 69 O1 2pz 0.8162 -0.3893 -0.5008 -0.4240 0.1371 -0.1312 -0.1001 -0.1854 -0.2850 -0.0504 70 O1 2pz -2.3723 0.2705 0.2474 -0.8827 2.3659 1.4667 1.7766 2.6787 2.3487 -0.2165 71 O1 3d0 -0.0293 -0.0729 -0.0523 0.0534 0.0434 -0.0559 -0.0018 -0.0092 0.0058 0.0019 72 O1 3d1+ 0.0715 0.0370 0.0531 0.0804 -0.0458 -0.0321 0.0104 -0.0251 0.0582 0.0024 73 O1 3d2+ -0.0331 -0.0254 0.0225 -0.0150 0.0473 -0.0963 -0.0103 -0.0095 0.0082 0.0271 74 O23 1s 0.2866 0.4912 1.6589 -0.9098 -0.1860 0.1958 0.3675 -0.1998 -0.0808 -0.2661 75 O23 1s 0.6152 1.0658 3.9038 -2.0231 -0.3441 0.6788 0.4756 -0.2724 -0.0911 -0.6236 76 O23 2px 0.0052 -0.1448 0.0127 0.1311 0.0175 0.0208 0.1489 -0.0666 -0.0153 -0.0528 77 O23 2px 0.0512 0.8052 0.1096 -0.6929 -0.1572 0.1954 -0.6734 0.2849 0.0572 0.3241 78 O23 2px 0.2241 0.8182 -1.4390 -0.0441 -1.0328 2.7145 1.1701 -0.5438 -0.4730 0.8717 79 O23 2py -0.0507 -0.1635 -0.1831 0.1780 -0.0082 -0.0615 0.1669 -0.0404 -0.0224 -0.0298 80 O23 2py 0.2455 0.8676 1.2068 -1.0020 0.1141 0.2592 -1.0331 0.3015 0.1525 0.3057 81 O23 2py -0.2165 -0.5353 -0.0084 0.1922 0.8728 -1.4611 -1.1812 0.4865 0.3773 1.6792 82 O23 2pz 0.1743 -0.0924 -0.0208 -0.1728 -0.0254 0.0217 -0.0360 0.1178 0.1004 0.0239 83 O23 2pz -0.4395 0.4922 0.1716 0.7790 0.0601 -0.1342 0.1683 -0.4793 -0.4591 -0.0980 84 O23 2pz 1.2442 -0.0522 0.3800 -0.6994 -1.3088 -0.0091 3.2236 7.6243 4.9569 0.2745 85 O23 3d2- 0.0138 0.1174 -0.1658 -0.0324 -0.0760 0.1003 0.0879 -0.0421 -0.0359 0.0612 86 O23 3d1- 0.0945 0.1082 0.0520 0.1081 0.0940 0.0250 -0.0014 0.0434 -0.0834 -0.0113 87 O23 3d0 -0.0317 -0.1295 -0.1163 0.1316 0.0030 0.0321 0.0543 -0.0264 -0.0090 0.0195 88 O23 3d1+ 0.0164 -0.0701 -0.0257 -0.0495 -0.1737 -0.0642 -0.0150 0.1035 -0.0548 0.0148 89 O23 3d2+ -0.0141 0.1761 -0.2502 -0.0464 -0.0613 0.0827 -0.0128 0.0017 -0.0200 -0.0274 90 N12 1s -0.0290 -0.0488 -0.0581 -0.0106 -0.0185 -0.0236 -0.0673 -0.1876 0.1187 -0.6549 91 N12 2px 0.1918 0.0621 -0.4218 -0.4538 0.4047 -0.2744 -0.0562 -0.0407 0.0382 0.0035 92 N12 2px 0.4562 0.1291 0.0021 -0.0248 1.1026 -0.6061 0.3169 0.2172 0.3435 -0.1133 93 N12 2py -0.0834 0.0632 0.0985 -0.0667 -0.3095 -0.0429 0.2775 -0.0266 0.0425 -0.1041 94 N12 2py -0.1859 -0.0728 0.0075 0.0315 -0.8563 0.1388 1.2547 0.6760 0.2768 0.1895 95 N12 2pz -0.0495 -0.1002 0.0858 0.2909 0.0600 0.1901 -0.4896 -0.0944 -0.1819 -0.1789 96 N12 2pz 0.0224 0.1347 0.5451 0.3941 0.4765 0.4810 -0.7208 0.4739 -0.4613 0.7214 97 N3 1s 0.0192 0.0071 0.0321 0.0523 0.0074 0.0038 0.0010 -0.0859 0.0540 -0.2763 98 N3 2px 0.0928 -0.1601 -0.1185 0.1055 -0.2710 0.0374 -0.2281 -0.0540 0.0434 -0.1667 99 N3 2px 0.1212 -0.0807 0.0420 0.1351 -0.4751 0.1707 -0.3982 -0.2150 -0.1897 0.3068 100 N3 2pz 0.0664 -0.0453 0.0257 0.0969 -0.0978 0.0519 -0.0604 -0.1184 0.0070 -0.1900 101 N3 2pz -0.0364 -0.1428 -0.3172 -0.3020 -0.4222 0.1101 -0.5161 0.5278 -0.3269 0.5731 102 N45 1s 0.0135 0.0108 -0.0214 0.0509 0.0346 -0.0372 0.0621 0.2064 -0.0998 -0.5242 103 N45 2px -0.4765 0.4201 0.0254 0.1766 -0.2611 -0.4371 -0.1039 0.0811 -0.0490 0.0112 104 N45 2px -0.7138 -0.2486 0.0858 -0.0444 -0.5584 -0.9285 -0.3593 -0.3217 -0.2793 0.0403 105 N45 2py 0.1810 0.0830 0.1568 -0.1894 0.1433 0.1292 0.0809 -0.1734 -0.0522 -0.0711 106 N45 2py 0.3154 0.0420 -0.0624 0.0005 0.3689 0.4641 0.2155 -1.2517 -0.7548 0.0724 107 N45 2pz -0.1311 0.2693 0.1887 -0.1080 -0.0219 -0.0827 0.0082 -0.3948 -0.2392 0.1464 108 N45 2pz -0.1255 0.3752 0.0309 0.1605 0.2628 -0.2827 0.4602 0.0578 -0.6957 -0.6726 109 N6 1s -0.0292 -0.0467 -0.0073 -0.0211 0.0168 0.0361 0.0389 0.1017 -0.0484 -0.2542 110 N6 2px -0.0125 0.2051 -0.1272 0.2474 0.1217 0.0237 -0.0313 0.0152 0.0698 0.0084 111 N6 2px -0.0779 0.0689 -0.0078 -0.0748 0.3273 0.5039 0.1564 0.4369 0.3022 -0.0384 112 N6 2pz 0.0711 -0.1918 0.1207 -0.2420 -0.1692 -0.1357 -0.0199 -0.1018 -0.1389 0.0986 113 N6 2pz -0.0671 -0.5728 0.1197 -0.3582 -0.3322 -0.3023 0.1730 0.1344 -0.3595 -0.3343 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0007 0.0011 0.0073 -0.0037 -0.0120 -0.0002 0.0055 0.0012 0.0046 -0.0139 2 FE1 1s -0.0431 -0.0189 -0.1327 0.0777 0.0082 0.0076 -0.0286 -0.0113 -0.0370 0.0515 3 FE1 1s 0.0824 0.0345 0.2518 -0.1498 -0.0061 -0.0067 0.0727 0.0297 0.0848 -0.1282 4 FE1 1s -0.2724 -0.0015 -0.4915 0.2921 -0.7048 -0.0360 -0.6107 -0.1013 -0.9751 0.5220 5 FE1 1s 1.2592 0.1933 5.5295 -2.7039 0.6552 -2.5214 -0.7022 -1.3513 4.6951 -1.4278 6 FE1 1s -0.0144 -0.1112 0.0404 0.0735 0.4573 -0.1936 -0.0275 -0.1821 0.3207 0.0892 7 FE1 2px 0.0205 0.0087 0.0044 0.0337 -0.0110 -0.0443 0.0299 -0.0347 -0.0023 -0.0928 8 FE1 2px 0.0031 -0.0044 -0.0032 -0.0113 -0.0019 -0.0035 0.0043 -0.0038 0.0007 -0.0219 9 FE1 2px 0.0071 0.0160 0.0152 0.0717 -0.0069 -0.0439 0.0340 -0.0371 -0.0096 -0.0639 10 FE1 2px 0.2697 -0.2406 -0.1811 -0.6323 -0.0921 -0.1255 -0.0880 0.2063 0.0797 0.3493 11 FE1 2px -0.5468 0.1101 0.0925 0.1146 0.1168 0.2752 -0.1253 0.2316 -0.1137 0.0961 12 FE1 2pz 0.0037 0.0027 0.0304 -0.0156 -0.0653 -0.0049 -0.0022 -0.0104 0.0471 -0.0013 13 FE1 2pz -0.0004 0.0061 0.0052 -0.0029 -0.0007 0.0091 0.0113 0.0009 0.0116 -0.0034 14 FE1 2pz 0.0061 -0.0160 0.0152 -0.0086 -0.0749 -0.0375 -0.0422 -0.0173 0.0280 0.0084 15 FE1 2pz -0.1117 0.2649 -0.1455 0.1590 0.7198 0.3184 0.4566 0.0451 0.1936 0.1364 16 FE1 2pz -0.0106 0.2387 -0.5588 0.0722 -1.0443 0.8997 0.6175 0.6454 -0.7769 -0.2334 17 FE1 3d0 0.0010 0.0016 0.0079 -0.0074 -0.0032 0.0027 -0.0025 0.0026 -0.0067 -0.0012 18 FE1 3d0 0.0008 -0.0050 -0.0319 0.0376 0.0069 -0.0467 -0.0109 -0.0301 0.0641 0.0232 19 FE1 3d0 -0.2704 -0.3503 -0.4855 -0.0014 0.0831 1.3502 0.7817 0.7077 -1.7245 -0.5156 20 FE1 3d1+ -0.0230 0.0007 0.0022 0.0054 0.0018 0.0009 0.0031 0.0038 -0.0012 0.0062 21 FE1 3d1+ 0.1587 -0.0118 -0.0085 -0.0220 -0.0203 -0.0162 -0.0438 -0.0572 0.0195 -0.0761 22 FE1 3d1+ -0.4254 -0.3323 0.1749 0.3858 0.0596 -0.3904 0.0365 0.9546 0.0134 -0.4255 23 FE1 3d2+ 0.0176 0.0048 -0.0048 0.0055 -0.0003 -0.0086 0.0017 -0.0006 0.0010 -0.0065 24 FE1 3d2+ -0.1215 -0.0040 0.0247 -0.0221 0.0059 0.0585 0.0272 -0.0246 -0.0197 0.0702 25 FE1 3d2+ 0.4012 -0.2316 -0.1332 -0.2395 0.1413 -0.0331 -0.6401 1.3563 0.2000 -0.1431 26 FE1 4f0 0.0014 0.0015 0.0041 -0.0016 -0.0106 -0.0058 -0.0048 -0.0016 0.0040 -0.0012 27 FE1 4f1+ 0.0142 -0.0149 -0.0014 -0.0168 -0.0014 -0.0018 -0.0054 0.0091 0.0015 -0.0077 28 FE1 4f2+ -0.0049 -0.0085 0.0049 0.0056 0.0003 -0.0007 0.0078 0.0045 -0.0026 0.0031 29 FE1 4f3+ -0.0003 -0.0033 0.0005 -0.0014 0.0029 0.0021 0.0028 0.0030 -0.0036 -0.0042 30 FE2 1s 0.0012 0.0020 0.0009 -0.0021 -0.0215 0.0062 0.0076 0.0071 0.0003 -0.0021 31 FE2 1s 0.0030 0.0068 0.0791 -0.0381 0.0520 -0.0491 -0.0493 -0.0252 -0.0013 0.0012 32 FE2 1s -0.0065 -0.0159 -0.1564 0.0755 -0.0939 0.1079 0.1162 0.0567 0.0142 -0.0084 33 FE2 1s 0.1117 0.1638 0.6925 -0.2731 -0.5121 -0.9084 -0.9684 -0.4620 0.5738 0.2112 34 FE2 1s -0.9866 -0.0015 -4.7472 2.0575 -2.5114 2.9060 0.9798 1.7080 -4.2815 0.6691 35 FE2 1s -0.0680 0.0662 -0.3118 0.1268 0.1826 0.1423 0.0141 0.1092 -0.4404 0.1028 36 FE2 2px 0.0250 0.0189 -0.0072 0.0147 -0.0051 -0.0282 0.0299 0.0155 0.0089 0.0327 37 FE2 2px -0.0035 -0.0094 0.0077 0.0091 -0.0024 -0.0006 0.0064 0.0027 0.0033 0.0115 38 FE2 2px 0.0369 0.0382 -0.0292 -0.0125 -0.0007 -0.0357 0.0232 0.0139 0.0015 0.0135 39 FE2 2px -0.1847 -0.3087 0.2726 0.2444 -0.0442 0.0507 0.1779 -0.1206 -0.0821 0.0042 40 FE2 2px -0.0798 0.2119 -0.1732 -0.1965 0.0000 -0.0706 -0.0060 -0.2651 0.1413 -0.1065 41 FE2 2pz -0.0030 -0.0073 -0.0178 0.0181 0.0817 -0.0134 0.0032 -0.0236 0.0564 0.0222 42 FE2 2pz -0.0005 0.0041 0.0046 -0.0020 0.0125 -0.0102 -0.0086 -0.0064 0.0075 0.0101 43 FE2 2pz -0.0014 -0.0184 -0.0325 0.0266 0.0649 0.0140 0.0334 -0.0113 0.0618 -0.0007 44 FE2 2pz 0.0475 0.2658 0.2741 -0.1601 -0.7227 -0.2898 -0.3736 -0.0154 0.0118 0.0803 45 FE2 2pz -0.3574 0.0507 -1.3502 0.6871 0.2639 0.2816 -0.3291 0.1737 -1.5107 0.5825 46 FE2 3d0 -0.0014 0.0007 -0.0049 0.0017 -0.0084 0.0002 0.0001 -0.0009 0.0066 0.0007 47 FE2 3d0 0.0047 0.0001 0.0142 -0.0042 0.0374 0.0013 -0.0027 0.0068 -0.0816 0.0072 48 FE2 3d0 0.1783 0.2604 0.6885 -0.3111 0.0422 -0.2531 0.1843 -0.2438 2.4980 -0.3120 49 FE2 3d1+ 0.0120 -0.0063 0.0090 0.0184 0.0013 0.0044 -0.0055 0.0076 0.0036 -0.0009 50 FE2 3d1+ -0.0893 0.0241 -0.0447 -0.1030 -0.0065 -0.0061 0.0301 -0.0726 -0.0224 0.0138 51 FE2 3d1+ -0.0437 0.2141 0.1430 0.7622 0.0789 -0.3977 0.0295 0.9172 -0.0210 -0.4286 52 FE2 3d2+ 0.0113 0.0029 0.0076 0.0119 -0.0014 0.0048 -0.0014 0.0007 0.0031 0.0046 53 FE2 3d2+ -0.0772 -0.0034 -0.0467 -0.0606 0.0080 -0.0435 0.0205 0.0142 -0.0201 -0.0338 54 FE2 3d2+ 0.1945 -0.3420 0.3458 -0.0305 -0.0564 0.9091 -0.4708 -1.0492 0.1278 0.2970 55 FE2 4f0 0.0005 0.0004 -0.0001 -0.0009 0.0053 -0.0008 0.0007 -0.0013 0.0025 0.0004 56 FE2 4f1+ 0.0012 -0.0163 0.0079 0.0013 0.0003 0.0088 -0.0005 -0.0075 0.0002 0.0037 57 FE2 4f2+ -0.0063 0.0106 0.0016 0.0094 0.0021 0.0009 -0.0044 0.0072 0.0008 -0.0011 58 FE2 4f3+ -0.0005 0.0009 -0.0016 0.0004 0.0022 0.0029 0.0041 0.0009 0.0071 -0.0012 59 H1 1s 0.3715 -0.1539 0.0947 0.0231 -0.2318 -0.2276 0.1622 -0.0546 -0.0643 0.1196 60 H1 1s -1.4798 0.6807 -0.4481 -0.0105 1.2139 1.1925 -0.9974 0.2716 0.3672 -0.7120 61 H23 1s -0.3410 0.1949 0.0423 -0.1031 -0.2449 0.0335 -0.4929 -0.0102 0.0471 -0.1159 62 H23 1s 1.4112 -0.8172 -0.3310 0.5406 1.3006 -0.3729 2.6737 -0.0100 -0.3979 0.7810 63 O1 1s -0.0215 -0.0048 0.0147 0.0087 -0.0191 -0.0576 0.3023 -0.0034 0.0443 -0.1028 64 O1 1s 0.1238 -0.1219 0.0863 0.0377 -0.2183 -0.3828 0.9712 -0.0867 0.0199 -0.1812 65 O1 2px 0.0391 -0.0176 0.0055 0.0113 0.0093 0.0135 0.0062 0.0042 0.0108 -0.0139 66 O1 2px -0.0912 0.0136 0.0147 -0.0723 -0.1656 -0.1446 0.0292 -0.0387 -0.0907 0.1476 67 O1 2px 1.6121 -0.8072 0.5261 -0.0035 -1.3434 -1.2858 1.4808 -0.2486 -0.3177 0.5870 68 O1 2pz 0.0163 -0.0029 -0.0243 -0.0058 -0.0047 -0.0066 -0.0009 0.0275 0.0148 0.0291 69 O1 2pz -0.0797 0.0102 0.1722 0.0429 0.0372 0.0401 0.0220 -0.1638 -0.1582 -0.2298 70 O1 2pz -0.1818 -0.2638 -1.1052 0.5476 -0.3698 1.0695 0.4049 -0.1830 -1.2876 0.9397 71 O1 3d0 0.0200 0.0293 -0.0060 0.0291 -0.0005 -0.0275 0.0247 -0.0078 -0.0056 -0.0025 72 O1 3d1+ -0.0090 -0.0017 0.0002 0.0022 0.0051 0.0096 -0.0065 -0.0041 0.0058 0.0050 73 O1 3d2+ 0.0086 0.0174 -0.0088 0.0169 0.0242 -0.0007 0.0054 0.0006 0.0027 -0.0025 74 O23 1s 0.0280 0.0201 0.0774 -0.1023 0.0336 0.3733 0.0200 0.1313 0.2257 -0.0986 75 O23 1s -0.0865 0.1772 0.2276 -0.3113 -0.0835 0.9962 -0.4387 0.3475 0.6125 -0.3250 76 O23 2px -0.0156 0.0384 0.0015 0.0077 -0.0077 0.0084 -0.0277 -0.0003 -0.0014 0.0082 77 O23 2px 0.0931 -0.2465 -0.0099 -0.0527 0.1214 -0.0014 0.2309 0.0143 0.0013 -0.0005 78 O23 2px 1.2972 -0.5861 -0.1202 0.4002 0.6292 -0.1996 0.9692 0.0445 -0.2316 0.8076 79 O23 2py 0.0461 -0.0527 0.0127 -0.0011 -0.0179 -0.0188 -0.0317 -0.0050 -0.0105 -0.0065 80 O23 2py -0.1131 0.1979 -0.0934 0.0569 0.2218 0.0621 0.3744 0.0197 0.0204 0.1121 81 O23 2py 0.9924 -0.7459 -0.4582 0.5932 1.1977 -0.9642 2.4709 -0.2816 -0.7564 0.7634 82 O23 2pz -0.0230 -0.0091 -0.0341 0.0417 -0.0081 -0.0042 -0.0058 -0.0304 0.0119 -0.0153 83 O23 2pz 0.1231 0.0534 0.2138 -0.2879 0.0722 0.0276 0.0210 0.2253 -0.1658 0.0941 84 O23 2pz -0.7591 -0.4641 -2.7814 1.2555 -0.4157 1.1681 0.3460 1.3611 -3.0505 -0.3253 85 O23 3d2- 0.0011 -0.0443 -0.0087 -0.0043 0.0418 0.0042 0.0231 -0.0012 -0.0014 0.0060 86 O23 3d1- -0.0105 0.0076 0.0085 -0.0030 -0.0020 0.0342 -0.0022 -0.0303 -0.0200 0.0148 87 O23 3d0 -0.0241 -0.0347 -0.0005 -0.0242 0.0108 0.0219 -0.0328 0.0053 0.0023 0.0023 88 O23 3d1+ -0.0014 0.0039 -0.0133 0.0071 0.0040 -0.0287 -0.0065 0.0631 -0.0028 -0.0210 89 O23 3d2+ 0.0233 -0.0295 0.0152 -0.0055 -0.0304 -0.0087 0.0017 -0.0009 0.0010 -0.0060 90 N12 1s 0.6126 -0.1446 -0.9723 0.1511 0.1621 0.0453 -0.4207 -0.0917 -0.0244 0.0804 91 N12 2px 0.0509 -0.2433 0.0130 -0.1679 -0.0265 0.0356 -0.1951 0.4495 0.1482 0.5372 92 N12 2px -0.0940 0.4836 -0.2430 0.2929 0.0761 0.1916 0.5015 -1.3207 -0.5723 -1.1865 93 N12 2py -0.0007 0.2788 -0.1624 0.2173 -0.0490 -0.1344 -0.0862 -0.4390 0.0723 0.0923 94 N12 2py 0.1092 -0.6230 -0.0821 -0.3202 0.2398 0.4675 0.2090 1.4092 -0.4934 -0.2339 95 N12 2pz 0.0997 -0.2322 -0.0921 -0.1062 0.2057 0.2272 0.1960 0.2576 -0.2035 -0.4623 96 N12 2pz -0.0072 0.4170 -0.2473 0.3862 -0.3221 -0.8211 -0.7685 -0.9632 0.7208 1.4353 97 N3 1s -0.6428 -0.5363 -0.0880 0.3703 -0.0889 -0.3157 0.0878 0.0472 0.0076 0.0309 98 N3 2px -0.1184 0.2190 0.0422 0.0272 0.0772 0.2919 0.1821 -0.0101 -0.1205 0.3014 99 N3 2px 0.3990 -0.3595 0.0403 -0.1893 -0.2309 -0.8098 -0.5420 0.0822 0.5179 -0.6532 100 N3 2pz -0.1438 0.0023 0.0211 0.0691 0.0207 0.1046 0.1426 -0.0066 -0.0489 0.1301 101 N3 2pz -0.0387 -0.1067 -0.1808 0.1728 0.0234 -0.5061 -0.4616 0.0837 0.2089 -0.1516 102 N45 1s 0.3357 -0.0142 0.8504 0.4334 0.6755 -0.2442 -0.4258 0.0137 -0.1023 0.0107 103 N45 2px 0.0181 -0.2952 0.1038 -0.1639 0.0055 0.1768 -0.1685 -0.3827 -0.2311 -0.0211 104 N45 2px -0.0399 0.5859 -0.0344 0.4447 0.1371 -0.6164 0.3684 1.1618 0.7629 -0.0694 105 N45 2py -0.0054 0.3360 0.0285 0.1681 0.0647 -0.2944 -0.0884 0.3058 -0.2823 0.0026 106 N45 2py 0.1518 -0.6277 0.3205 -0.3600 0.0475 0.6648 0.0591 -1.0369 1.1056 0.0391 107 N45 2pz -0.0827 0.2306 -0.1288 -0.0347 -0.2113 -0.1966 -0.1646 0.1228 -0.5383 0.0067 108 N45 2pz 0.1271 -0.3056 0.1068 -0.1372 0.0713 0.5983 0.5885 -0.3660 1.8775 -0.1043 109 N6 1s -0.2372 0.0374 -0.0818 -0.7559 0.3212 -0.4204 0.0917 -0.1821 -0.0637 0.0771 110 N6 2px 0.0097 0.1337 -0.0464 0.1267 -0.0189 0.0154 0.0461 0.0839 0.1312 -0.0944 111 N6 2px 0.0202 -0.2911 0.0632 -0.0241 -0.0845 0.1694 -0.1428 -0.1563 -0.5584 0.2605 112 N6 2pz 0.0460 -0.2065 0.0926 0.0202 -0.1209 0.1037 -0.1299 -0.1062 -0.2176 0.1071 113 N6 2pz -0.0355 0.3376 -0.1078 0.1670 0.0815 -0.1343 0.3831 0.4265 0.8096 -0.3747 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0083 -0.0528 0.0029 -0.0076 0.0010 -0.0089 -0.0208 0.0236 0.5599 -1.6187 2 FE1 1s -0.0091 0.0460 0.0026 -0.0296 -0.0250 -0.0201 -0.0192 0.0206 0.5645 -1.6866 3 FE1 1s 0.0291 -0.1613 -0.0026 0.0553 0.0476 0.0245 0.0095 -0.0090 -0.3407 1.0943 4 FE1 1s -0.3864 1.4444 0.0051 -0.2027 -0.1465 -0.0180 0.0003 -0.1292 0.2702 -1.0610 5 FE1 1s 0.0429 -0.1808 0.2677 -1.5740 0.0418 -0.2666 0.3495 1.3889 0.1952 -0.0168 6 FE1 1s 0.0150 -0.0006 0.0440 -0.1497 0.0788 0.0519 0.0918 0.1120 0.0170 -0.3329 7 FE1 2px 0.0199 -0.0084 0.4058 0.0659 -0.7237 0.8995 0.1876 0.0903 0.0015 -0.0023 8 FE1 2px 0.0118 -0.0042 0.2744 0.0449 -0.4986 0.6209 0.1341 0.0723 0.0011 -0.0019 9 FE1 2px -0.0089 0.0027 -0.1545 -0.0258 0.2991 -0.3749 -0.0847 -0.0653 -0.0005 0.0017 10 FE1 2px 0.0204 -0.1251 -0.1519 -0.0105 -0.2162 0.2902 0.7416 0.2951 -0.0048 0.0012 11 FE1 2px -0.0820 0.3110 0.5372 0.1502 0.0533 -0.0100 -1.5805 3.1411 -0.0369 0.0608 12 FE1 2pz 0.0019 0.0254 -0.0016 0.7891 0.7755 0.5645 0.0221 -0.0420 -0.0052 0.0094 13 FE1 2pz 0.0020 0.0069 -0.0008 0.5445 0.5393 0.3933 0.0159 -0.0328 -0.0086 0.0191 14 FE1 2pz -0.0036 0.0172 0.0009 -0.3357 -0.3315 -0.2429 -0.0106 0.0274 0.0152 -0.0492 15 FE1 2pz 0.1298 -0.3013 -0.0568 0.6951 0.2923 0.2172 0.0458 -0.0590 0.0568 0.5083 16 FE1 2pz 0.1780 -0.8936 -0.1148 0.4241 -0.2062 -0.1349 -0.2361 -0.4673 -0.1237 0.4919 17 FE1 3d0 -0.0019 0.0025 -0.0006 0.0042 0.0013 0.0013 0.0011 -0.0010 0.0033 0.0091 18 FE1 3d0 0.0196 -0.0485 0.0090 -0.0474 0.0112 0.0064 -0.0076 0.0112 -0.0348 -0.0472 19 FE1 3d0 -0.3962 1.0985 -0.0205 -0.0940 -0.1953 -0.0792 0.0323 -0.2471 -0.0190 -0.3551 20 FE1 3d1+ 0.0014 0.0030 -0.0021 -0.0001 -0.0002 0.0009 -0.0048 0.0030 0.0001 -0.0002 21 FE1 3d1+ -0.0181 -0.0343 0.0228 0.0010 -0.0010 -0.0039 0.0147 -0.0218 -0.0009 0.0020 22 FE1 3d1+ 0.4078 0.0996 -0.0056 -0.0016 0.0915 -0.1288 0.1268 -0.5902 0.0060 -0.0110 23 FE1 3d2+ 0.0042 -0.0008 -0.0002 0.0000 -0.0002 0.0006 -0.0006 -0.0036 0.0000 -0.0002 24 FE1 3d2+ -0.0369 0.0141 -0.0091 -0.0018 0.0015 -0.0030 0.0090 0.0134 0.0007 0.0004 25 FE1 3d2+ 0.5159 0.0936 0.1967 0.0650 -0.0475 0.0993 -0.4536 0.7193 -0.0126 0.0030 26 FE1 4f0 0.0002 0.0002 -0.0009 0.0065 -0.0003 -0.0011 -0.0006 0.0007 0.0053 0.0006 27 FE1 4f1+ 0.0001 -0.0018 -0.0035 -0.0005 -0.0001 0.0000 0.0033 -0.0005 -0.0001 0.0002 28 FE1 4f2+ -0.0005 0.0034 0.0019 0.0005 0.0013 -0.0018 -0.0020 0.0043 0.0000 0.0000 29 FE1 4f3+ 0.0001 -0.0022 0.0002 -0.0021 -0.0020 -0.0017 -0.0010 0.0001 0.0018 -0.0037 30 FE2 1s 0.0098 -0.0497 -0.0032 0.0159 -0.0041 -0.0042 -0.0061 0.0196 1.6252 0.5673 31 FE2 1s -0.0153 0.0220 -0.0092 0.0428 -0.0226 -0.0181 -0.0034 0.0180 1.6817 0.6052 32 FE2 1s 0.0440 -0.1025 0.0145 -0.0713 0.0356 0.0273 -0.0011 -0.0088 -1.0705 -0.4112 33 FE2 1s -0.2374 1.1102 -0.0316 0.2077 -0.0314 -0.0346 0.0611 0.0794 0.9886 0.4308 34 FE2 1s -0.1174 0.4383 -0.3264 1.6500 -0.3902 -0.0493 -0.4138 -1.2981 -0.6746 0.2541 35 FE2 1s 0.0313 -0.1603 -0.0347 0.1151 0.0290 0.0399 -0.0023 -0.2016 0.0733 0.2858 36 FE2 2px -0.1162 -0.0209 1.1370 0.1310 0.1535 -0.4069 0.1226 -0.1658 0.0022 0.0006 37 FE2 2px -0.0387 -0.0072 0.7805 0.0888 0.1086 -0.2841 0.0866 -0.1297 0.0018 0.0004 38 FE2 2px -0.0623 -0.0107 -0.4629 -0.0507 -0.0711 0.1783 -0.0509 0.1078 -0.0015 -0.0003 39 FE2 2px 0.5167 0.1102 0.2031 0.0031 0.1910 -0.3374 0.6542 -0.4405 0.0094 -0.0039 40 FE2 2px 0.1416 0.0185 0.1389 -0.0742 -0.2623 0.3576 -2.1948 -2.7647 0.0241 -0.0399 41 FE2 2pz 0.0158 -0.0062 -0.1937 0.9476 -0.6186 -0.4724 -0.0264 -0.0163 0.0031 0.0002 42 FE2 2pz 0.0057 0.0018 -0.1356 0.6590 -0.4344 -0.3312 -0.0194 -0.0126 0.0150 0.0034 43 FE2 2pz 0.0072 -0.0143 0.0855 -0.4130 0.2734 0.2074 0.0134 0.0113 -0.0441 -0.0164 44 FE2 2pz -0.0291 0.1962 -0.1301 0.7798 -0.2062 -0.1668 0.0099 -0.0182 0.3221 0.3587 45 FE2 2pz -0.2075 0.7250 -0.0882 0.3773 0.0432 0.1335 -0.1105 -0.6007 0.0504 0.3987 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0015 0.0008 0.0000 0.0010 -0.0053 -0.0086 47 FE2 3d0 0.0007 -0.0453 -0.0025 0.0429 0.0125 0.0123 -0.0049 -0.0072 0.0165 0.0586 48 FE2 3d0 0.0919 0.6590 -0.0510 0.1075 -0.0663 -0.1442 0.1540 0.1310 0.2656 0.2520 49 FE2 3d1+ -0.0057 -0.0011 0.0012 0.0002 -0.0017 0.0024 0.0020 -0.0012 0.0000 -0.0001 50 FE2 3d1+ 0.0375 0.0058 -0.0170 -0.0031 0.0122 -0.0160 -0.0060 -0.0093 0.0001 0.0000 51 FE2 3d1+ 0.4717 0.1902 0.1230 0.0079 0.0532 -0.0739 -0.3835 -0.5776 0.0043 -0.0104 52 FE2 3d2+ -0.0036 -0.0007 0.0006 0.0000 0.0001 -0.0006 0.0010 0.0018 0.0000 0.0001 53 FE2 3d2+ 0.0213 0.0083 -0.0103 -0.0005 0.0027 -0.0001 -0.0039 -0.0093 -0.0002 -0.0004 54 FE2 3d2+ 0.2386 -0.0958 0.1673 -0.0213 -0.0584 0.0386 -0.5048 -0.6723 0.0083 -0.0052 55 FE2 4f0 0.0013 -0.0011 0.0008 0.0055 0.0017 0.0004 0.0008 -0.0004 -0.0024 0.0047 56 FE2 4f1+ -0.0027 -0.0004 -0.0028 0.0013 0.0003 -0.0024 0.0024 0.0001 0.0001 0.0001 57 FE2 4f2+ 0.0027 0.0001 0.0005 -0.0011 0.0022 -0.0015 0.0019 0.0034 0.0002 0.0000 58 FE2 4f3+ 0.0011 -0.0025 0.0002 0.0019 -0.0013 -0.0013 -0.0003 0.0003 0.0037 0.0005 59 H1 1s 0.0452 0.2674 0.0065 0.0003 -0.0206 -0.0166 0.0588 0.0067 0.0033 -0.0020 60 H1 1s -0.2214 -1.6662 0.2896 0.0330 0.0441 0.2381 -1.0344 0.0422 -0.1416 0.0749 61 H23 1s -0.1982 0.3632 -0.0186 -0.0018 -0.0369 -0.0226 -0.0315 -0.0283 0.0056 -0.0014 62 H23 1s 1.1815 -2.4415 -0.1968 -0.0486 0.3748 0.0473 0.8301 0.0935 -0.2680 0.1232 63 O1 1s -0.1593 0.0859 -0.0723 -0.0132 0.0228 -0.0242 0.1705 -0.0186 -0.0439 0.0227 64 O1 1s -0.4450 0.4289 -0.2875 -0.0484 0.1232 -0.0896 0.6201 -0.0526 -0.1195 0.0662 65 O1 2px -0.0061 -0.0205 0.0272 0.0034 -0.0127 0.0063 -0.0016 0.0025 -0.0138 0.0065 66 O1 2px 0.0547 0.2985 -0.1089 -0.0055 -0.0193 -0.0745 0.1066 -0.0102 0.1375 -0.0716 67 O1 2px 0.0464 1.6264 -0.6673 -0.0684 0.0203 -0.4656 2.9630 -0.2218 0.1904 -0.1026 68 O1 2pz -0.0204 -0.0014 -0.0030 0.0049 0.0000 0.0024 0.0043 0.0022 -0.0046 -0.0087 69 O1 2pz 0.1422 0.0185 0.0412 0.0300 0.0416 -0.0715 -0.0173 -0.0283 0.0468 0.0997 70 O1 2pz -0.6003 0.0556 -0.0892 0.0883 -0.0952 0.0673 -0.1779 -1.7821 -0.1268 -0.2859 71 O1 3d0 -0.0118 0.0085 -0.0013 0.0003 -0.0084 -0.0057 -0.0033 0.0016 0.0016 -0.0021 72 O1 3d1+ -0.0036 0.0021 0.0016 -0.0054 0.0026 -0.0009 0.0010 0.0265 -0.0103 -0.0195 73 O1 3d2+ 0.0044 -0.0229 0.0040 -0.0010 0.0003 0.0032 0.0061 -0.0014 -0.0087 0.0043 74 O23 1s 0.1248 0.2113 0.0676 -0.0048 -0.0148 0.0224 -0.1224 -0.0131 -0.0899 0.0439 75 O23 1s 0.2306 0.8407 0.2823 -0.0050 -0.0291 0.1437 -0.4776 -0.0512 -0.2472 0.1327 76 O23 2px 0.0054 0.0150 0.0099 0.0017 -0.0017 0.0046 0.0321 -0.0060 0.0138 -0.0070 77 O23 2px 0.0323 -0.2183 -0.0155 -0.0124 0.0685 0.0351 -0.2067 0.0433 -0.1367 0.0734 78 O23 2px 1.1567 -1.5032 -0.5169 -0.0808 0.3750 -0.1723 2.8802 -0.2241 -0.1687 0.0559 79 O23 2py -0.0283 0.0246 0.0262 0.0049 -0.0030 0.0147 -0.0181 0.0053 0.0238 -0.0108 80 O23 2py 0.2640 -0.3837 -0.0813 -0.0332 0.1240 0.0190 0.2069 -0.0195 -0.2359 0.1186 81 O23 2py 0.5100 -2.3338 -0.3376 -0.0731 0.4595 0.0438 1.5221 0.0127 -0.2999 0.1413 82 O23 2pz 0.0304 0.0091 0.0022 0.0103 0.0036 -0.0005 -0.0035 0.0010 -0.0088 -0.0167 83 O23 2pz -0.2169 -0.0702 -0.0553 0.0483 -0.0542 0.0637 0.0071 -0.0106 0.0920 0.1927 84 O23 2pz 0.3456 0.6798 0.0280 0.4005 -0.0352 0.0702 0.0455 1.2249 -0.3117 -0.4959 85 O23 3d2- 0.0041 -0.0394 -0.0122 -0.0028 0.0094 -0.0023 0.0088 0.0021 -0.0149 0.0072 86 O23 3d1- -0.0102 0.0007 -0.0057 0.0103 -0.0053 0.0041 0.0043 0.0142 0.0177 0.0344 87 O23 3d0 0.0079 0.0111 -0.0022 0.0009 -0.0158 -0.0126 0.0057 -0.0024 0.0034 -0.0041 88 O23 3d1+ 0.0114 0.0039 0.0073 0.0090 0.0089 -0.0128 -0.0028 0.0198 0.0098 0.0195 89 O23 3d2+ -0.0144 0.0155 -0.0162 -0.0001 0.0028 -0.0076 0.0312 -0.0020 0.0086 -0.0046 90 N12 1s -0.0365 0.0430 0.0117 -0.0226 -0.0192 -0.0197 -0.0616 0.1390 -0.0019 -0.0009 91 N12 2px 0.1671 0.0047 0.0519 0.0058 -0.0247 0.0426 -0.0936 0.0934 0.0002 -0.0012 92 N12 2px -0.5521 0.0344 -0.2462 0.0129 0.0892 -0.1236 0.5904 -0.5388 0.0186 -0.0669 93 N12 2py -0.0319 -0.0849 -0.0109 -0.0035 0.0138 0.0028 0.0148 0.0280 0.0029 0.0003 94 N12 2py 0.1292 0.4270 0.0272 0.1089 -0.0515 0.0751 0.0060 -0.1925 0.0190 -0.1246 95 N12 2pz -0.0840 0.0995 0.0058 0.0245 0.0052 -0.0107 -0.0295 0.0073 0.0051 0.0115 96 N12 2pz 0.1952 -0.3837 -0.0579 -0.0303 0.0377 0.1362 0.2667 -0.1431 -0.0001 -0.1283 97 N3 1s 0.0364 -0.0109 -0.0119 -0.0249 -0.0236 -0.0103 0.0458 -0.1516 -0.0004 0.0017 98 N3 2px 0.0000 0.1256 0.0141 -0.0038 -0.0323 0.0215 -0.0149 0.0280 0.0000 -0.0034 99 N3 2px 0.0948 -0.4413 -0.0694 -0.0665 0.0340 -0.0441 0.2379 -0.2393 -0.0165 0.0786 100 N3 2pz 0.0176 0.0221 -0.0108 -0.0041 -0.0124 0.0023 0.0311 -0.0665 0.0019 0.0045 101 N3 2pz 0.0606 -0.0210 0.0893 0.0430 0.1021 -0.0072 -0.2507 0.3894 -0.0031 -0.0546 102 N45 1s 0.0441 0.0610 -0.0094 0.0259 -0.0165 0.0002 -0.0778 -0.1201 0.0168 -0.0028 103 N45 2px 0.5383 0.0544 0.0689 0.0011 0.0011 -0.0022 -0.0932 -0.0884 0.0031 -0.0021 104 N45 2px -1.2190 -0.0288 -0.2446 -0.0597 0.0574 -0.0398 0.6152 0.4490 0.0536 0.0410 105 N45 2py -0.0365 -0.0436 -0.0107 0.0049 0.0120 0.0025 0.0102 -0.0076 0.0026 -0.0049 106 N45 2py 0.1335 0.2058 0.0919 -0.1136 0.0160 -0.0384 0.0958 0.1112 0.1034 0.0761 107 N45 2pz 0.2677 -0.0191 0.0060 0.0339 0.0051 -0.0185 0.0280 0.0152 -0.0034 0.0092 108 N45 2pz -0.5646 0.1178 -0.0583 -0.0303 -0.1083 0.0400 -0.2093 -0.1358 -0.0416 -0.0806 109 N6 1s -0.0667 0.0336 0.0045 0.0187 0.0001 -0.0143 0.0938 0.1339 0.0072 0.0014 110 N6 2px 0.2631 0.0876 0.0221 -0.0004 0.0017 -0.0141 -0.0317 -0.0414 -0.0018 0.0011 111 N6 2px -0.5607 -0.2856 -0.0553 0.0642 0.0109 -0.0237 0.3255 0.2413 -0.0592 -0.0345 112 N6 2pz -0.3300 -0.1193 -0.0107 0.0146 -0.0201 0.0224 -0.0563 -0.0435 -0.0012 0.0048 113 N6 2pz 0.8125 0.3389 0.0390 0.0066 0.0655 -0.1535 0.3633 0.2937 -0.0241 -0.0386 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1729 0.0423 0.0712 2 FE1 1s 0.1832 0.0521 0.0925 3 FE1 1s -0.1145 -0.0488 -0.0862 4 FE1 1s 0.4823 0.1672 0.4110 5 FE1 1s -8.9722 1.6916 -6.8683 6 FE1 1s -0.9405 -0.1903 -5.0431 7 FE1 2px 0.0174 0.0016 0.0022 8 FE1 2px 0.0146 0.0012 0.0018 9 FE1 2px -0.0132 -0.0003 -0.0015 10 FE1 2px 0.0715 0.0201 0.0211 11 FE1 2px 0.2884 -0.1962 -0.0145 12 FE1 2pz 0.0577 -0.0160 0.0017 13 FE1 2pz 0.0451 -0.0136 0.0016 14 FE1 2pz -0.0373 0.0141 -0.0031 15 FE1 2pz 0.0753 -0.0077 0.1147 16 FE1 2pz 4.1652 -0.4756 3.7972 17 FE1 3d0 -0.0022 0.0002 -0.0008 18 FE1 3d0 0.0102 -0.0092 0.0016 19 FE1 3d0 0.1763 0.1632 0.2289 20 FE1 3d1+ 0.0002 -0.0003 0.0000 21 FE1 3d1+ -0.0028 0.0010 0.0011 22 FE1 3d1+ -0.0723 0.0445 -0.0084 23 FE1 3d2+ -0.0012 0.0001 -0.0006 24 FE1 3d2+ 0.0085 -0.0005 0.0032 25 FE1 3d2+ -0.0086 -0.0283 -0.0337 26 FE1 4f0 0.0012 -0.0010 -0.0001 27 FE1 4f1+ -0.0005 0.0003 0.0002 28 FE1 4f2+ 0.0004 -0.0002 -0.0001 29 FE1 4f3+ 0.0028 -0.0010 0.0007 30 FE2 1s -0.0816 0.0371 -0.0262 31 FE2 1s -0.0921 0.0484 -0.0389 32 FE2 1s 0.0636 -0.0492 0.0422 33 FE2 1s -0.5141 0.1903 -0.3612 34 FE2 1s 8.8038 0.2603 7.1708 35 FE2 1s 1.0897 -1.7389 4.7293 36 FE2 2px -0.0021 0.0054 0.0035 37 FE2 2px -0.0020 0.0048 0.0027 38 FE2 2px 0.0027 -0.0051 -0.0017 39 FE2 2px 0.0011 0.0568 0.0089 40 FE2 2px -0.3402 -0.0059 -0.0148 41 FE2 2pz 0.0339 0.0091 0.0065 42 FE2 2pz 0.0276 0.0067 0.0062 43 FE2 2pz -0.0269 -0.0041 -0.0096 44 FE2 2pz 0.0859 -0.0874 0.1187 45 FE2 2pz 4.2508 -0.3277 3.9050 46 FE2 3d0 0.0015 0.0000 0.0019 47 FE2 3d0 -0.0105 -0.0101 -0.0118 48 FE2 3d0 -0.0972 0.2149 -0.1107 49 FE2 3d1+ -0.0003 0.0007 -0.0003 50 FE2 3d1+ 0.0016 -0.0034 0.0024 51 FE2 3d1+ -0.0717 0.0245 -0.0087 52 FE2 3d2+ -0.0007 -0.0001 -0.0004 53 FE2 3d2+ 0.0036 0.0005 0.0022 54 FE2 3d2+ -0.0888 -0.0154 -0.0104 55 FE2 4f0 0.0012 0.0007 0.0001 56 FE2 4f1+ 0.0002 0.0003 0.0000 57 FE2 4f2+ 0.0007 0.0001 0.0001 58 FE2 4f3+ -0.0022 -0.0013 -0.0006 59 H1 1s 0.0027 0.0079 0.0004 60 H1 1s -0.0495 -0.1674 -0.0416 61 H23 1s 0.0022 0.0147 -0.0017 62 H23 1s 0.0298 -0.2197 -0.0269 63 O1 1s 0.0119 -0.0253 -0.0004 64 O1 1s 0.0404 -0.0408 0.0038 65 O1 2px -0.0026 0.0031 -0.0010 66 O1 2px 0.0218 0.0026 0.0126 67 O1 2px 0.0859 0.4927 0.1043 68 O1 2pz -0.0030 -0.0006 0.0031 69 O1 2pz 0.0283 0.0039 -0.0180 70 O1 2pz 0.3103 -0.0501 0.5887 71 O1 3d0 0.0000 -0.0014 -0.0004 72 O1 3d1+ 0.0043 0.0012 -0.0022 73 O1 3d2+ -0.0006 -0.0014 -0.0010 74 O23 1s -0.0033 -0.0687 -0.0154 75 O23 1s -0.0039 -0.1478 -0.0389 76 O23 2px -0.0012 -0.0019 -0.0007 77 O23 2px 0.0017 -0.0087 -0.0020 78 O23 2px -0.0079 -0.2071 -0.0688 79 O23 2py 0.0008 -0.0062 0.0006 80 O23 2py -0.0019 0.0116 -0.0095 81 O23 2py 0.1114 -0.5332 -0.0574 82 O23 2pz -0.0042 -0.0014 0.0064 83 O23 2pz 0.0486 0.0061 -0.0385 84 O23 2pz 1.0733 -0.2143 1.1681 85 O23 3d2- -0.0030 -0.0035 -0.0020 86 O23 3d1- 0.0003 -0.0042 0.0046 87 O23 3d0 0.0003 -0.0016 0.0000 88 O23 3d1+ -0.0017 -0.0014 0.0013 89 O23 3d2+ -0.0028 0.0030 -0.0003 90 N12 1s 0.1735 -0.0754 -0.0070 91 N12 2px 0.0213 -0.0228 -0.0176 92 N12 2px -0.0692 0.1497 0.1203 93 N12 2py 0.0294 -0.0332 -0.0267 94 N12 2py -0.1192 0.2147 0.1680 95 N12 2pz 0.0964 -0.0245 0.0077 96 N12 2pz -0.5649 0.1011 -0.1418 97 N3 1s 0.0959 -0.0310 0.0062 98 N3 2px -0.0020 0.0149 0.0104 99 N3 2px 0.0128 -0.0870 -0.0875 100 N3 2pz 0.0597 -0.0131 0.0057 101 N3 2pz -0.2894 0.0382 -0.0847 102 N45 1s -0.1524 -0.0843 -0.0176 103 N45 2px -0.0167 -0.0259 0.0069 104 N45 2px 0.0900 0.1797 -0.0441 105 N45 2py -0.0233 -0.0395 0.0126 106 N45 2py 0.0985 0.2626 -0.0792 107 N45 2pz 0.0730 0.0262 0.0106 108 N45 2pz -0.4944 -0.1020 -0.1589 109 N6 1s -0.0526 -0.0410 -0.0090 110 N6 2px 0.0069 0.0244 -0.0088 111 N6 2px -0.0083 -0.1500 0.0516 112 N6 2pz 0.0291 0.0059 0.0087 113 N6 2pz -0.2014 -0.0222 -0.0883 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9841 1.9738 1.9715 1.9708 1.9638 1.0964 1 FE1 2py 0.0669 0.0339 -0.0005 0.0810 0.0017 -0.0080 0.0075 0.0125 -0.0044 -0.0004 2 FE1 2py 0.4394 0.2234 -0.0030 0.5389 0.0115 -0.0548 0.0513 0.0861 -0.0303 -0.0030 3 FE1 2py 0.2272 0.1134 0.0158 0.3060 0.0016 -0.0207 0.0242 0.0410 -0.0115 -0.0024 4 FE1 2py 0.0287 -0.0107 0.0042 -0.0079 0.0293 0.0095 -0.0327 -0.0540 0.0708 -0.0012 5 FE1 2py 0.1345 0.0966 -0.1073 -0.1790 -0.0514 -0.0072 0.0043 0.0026 -0.0243 0.0018 6 FE1 3d2- 0.0101 0.0097 -0.0235 -0.0173 0.0017 0.0182 0.0236 0.0423 -0.0202 0.0009 7 FE1 3d2- 0.0192 0.0141 -0.0251 -0.0264 -0.0017 0.0179 0.0139 0.0252 -0.0164 0.0021 8 FE1 3d2- 0.0377 0.0005 -0.0481 -0.0424 0.0717 -0.0498 0.0039 0.0066 0.0175 0.0062 9 FE1 3d1- 0.0114 0.0175 -0.0315 -0.0254 -0.0010 -0.0313 0.0256 0.0443 -0.0072 -0.1625 10 FE1 3d1- 0.0259 0.0247 -0.0367 -0.0395 -0.0032 -0.0231 0.0140 0.0230 -0.0124 -0.0545 11 FE1 3d1- 0.1163 0.0850 -0.0906 -0.1592 -0.0596 0.0014 0.0235 0.0371 -0.0638 0.0137 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0015 -0.0008 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0012 -0.0009 -0.0018 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0236 -0.0803 -0.0484 0.0153 -0.0557 -0.0061 -0.0006 -0.0005 0.0147 -0.0003 16 FE2 2py 0.1553 -0.5312 -0.3218 0.1019 -0.3754 -0.0422 -0.0044 -0.0032 0.1030 -0.0025 17 FE2 2py 0.0783 -0.2721 -0.1534 0.0532 -0.2017 -0.0127 0.0000 -0.0002 0.0329 0.0011 18 FE2 2py 0.0458 -0.0196 -0.0212 -0.0420 0.0600 0.0253 0.0132 0.0379 -0.1348 0.0106 19 FE2 2py 0.0054 -0.1013 -0.0381 0.0393 0.2540 -0.0397 -0.0160 -0.0206 0.0411 0.0008 20 FE2 3d2- 0.0019 -0.0076 -0.0128 0.0064 0.0372 0.0459 -0.0069 0.0021 0.1018 -0.7281 21 FE2 3d2- -0.0004 -0.0121 -0.0110 0.0086 0.0429 0.0297 -0.0050 -0.0007 0.0628 -0.1744 22 FE2 3d2- 0.0634 0.0088 -0.0601 -0.0689 0.0531 0.0086 -0.0017 0.0121 0.0327 0.0139 23 FE2 3d1- 0.0028 0.0109 0.0264 -0.0060 -0.0613 0.0504 -0.0026 -0.0104 -0.1192 -0.5102 24 FE2 3d1- 0.0011 0.0196 0.0249 -0.0081 -0.0724 0.0329 0.0015 -0.0019 -0.0712 -0.1229 25 FE2 3d1- 0.0314 0.0853 -0.0011 -0.0714 -0.1797 0.0542 0.0125 0.0373 -0.0979 0.0201 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0016 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0005 -0.0011 0.0005 -0.0024 0.0015 0.0003 0.0008 0.0022 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0008 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0004 29 H23 1s -0.0451 0.0412 -0.1444 0.0485 0.0372 0.0660 -0.1269 -0.2417 -0.1654 0.0028 30 H23 1s -0.0832 0.0005 0.0658 0.0948 -0.1081 0.0361 -0.0533 -0.0944 -0.0881 -0.0014 31 O1 2py 0.0275 -0.0185 0.0003 -0.0036 0.0171 0.4671 0.3577 -0.0641 0.0500 0.0573 32 O1 2py 0.0132 -0.0152 0.0072 0.0075 0.0040 0.3839 0.3012 -0.0536 0.0453 0.0498 33 O1 2py -0.0822 -0.0024 0.0866 0.0868 -0.1150 0.0980 0.0854 -0.0167 -0.0056 -0.0003 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0017 0.0043 -0.0002 0.0012 0.0007 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0005 -0.0022 -0.0018 0.0004 -0.0004 0.0005 36 O23 1s 0.2770 -0.2183 0.4896 -0.1605 -0.0057 -0.0251 -0.0354 -0.0730 -0.0698 -0.0076 37 O23 1s -0.3975 0.2623 -0.5122 0.2554 -0.0847 0.0941 0.0730 0.1562 0.0854 0.0208 38 O23 2px -0.0371 0.0198 0.0365 -0.0143 -0.0429 -0.4431 0.6398 -0.1344 0.1779 -0.0539 39 O23 2px -0.0438 0.0218 0.0262 -0.0010 -0.0507 -0.3612 0.5349 -0.1113 0.1416 -0.0449 40 O23 2px 0.0143 0.0083 -0.0031 -0.0247 -0.0021 -0.0891 0.1336 -0.0482 0.0310 0.0043 41 O23 2py -0.0107 0.0049 0.0598 -0.0315 -0.0488 0.1001 -0.0598 0.6702 0.3177 0.0264 42 O23 2py -0.0499 0.0151 0.0604 0.0125 -0.0915 0.0884 -0.0515 0.5635 0.2595 0.0266 43 O23 2py -0.1363 -0.0021 0.1616 0.1332 -0.2107 0.0422 -0.0286 0.1295 0.0264 0.0051 44 O23 2pz -0.0422 -0.0773 -0.0638 0.0128 0.0942 -0.0668 0.2369 0.3724 -0.6487 -0.0284 45 O23 2pz -0.0524 -0.0950 -0.0402 0.0416 0.1210 -0.0665 0.1925 0.2988 -0.5141 -0.0247 46 O23 2pz 0.1085 0.1312 -0.0768 -0.1762 -0.2026 0.0495 0.0636 0.1032 -0.1508 0.0076 47 O23 3d2- -0.0096 0.0071 -0.0166 0.0060 0.0011 0.0063 -0.0103 -0.0098 -0.0080 0.0005 48 O23 3d1- -0.0018 -0.0049 0.0009 0.0019 0.0042 -0.0007 -0.0003 -0.0046 -0.0005 -0.0009 49 O23 3d0 0.0008 -0.0009 0.0082 -0.0022 -0.0037 -0.0011 0.0050 0.0107 0.0130 -0.0005 50 O23 3d1+ -0.0018 -0.0038 0.0001 0.0015 0.0030 0.0020 -0.0033 0.0007 -0.0011 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0098 -0.0036 -0.0010 -0.0024 -0.0006 0.0122 0.0057 0.0004 52 N12 1s 0.0739 0.0428 -0.0610 -0.0918 -0.0038 -0.0104 0.0038 0.0052 -0.0069 0.0011 53 N12 2px -0.1844 -0.1055 0.1526 0.2333 0.0072 0.0259 -0.0061 -0.0116 0.0143 -0.0040 54 N12 2px -0.1839 -0.1038 0.1576 0.2334 -0.0053 0.0337 -0.0136 -0.0126 0.0114 -0.0102 55 N12 2py -0.3142 -0.1798 0.2614 0.3981 0.0117 0.0433 -0.0172 -0.0214 0.0289 -0.0084 56 N12 2py -0.3986 -0.2268 0.3244 0.5024 0.0178 0.0492 -0.0145 -0.0213 0.0341 -0.0208 57 N12 2pz -0.2628 -0.1499 0.2174 0.3320 0.0098 0.0310 -0.0121 -0.0168 0.0205 -0.0084 58 N12 2pz -0.3097 -0.1822 0.2546 0.3954 0.0286 0.0378 -0.0205 -0.0285 0.0498 -0.0166 59 N3 2py 0.0024 0.0014 -0.0012 -0.0027 -0.0004 -0.0006 0.0000 -0.0024 0.0021 -0.0007 60 N3 2py -0.0400 -0.0244 0.0251 0.0493 0.0152 -0.0038 -0.0003 0.0045 0.0061 -0.0017 61 N45 1s 0.0139 -0.0451 -0.0281 0.0057 0.1231 -0.0149 -0.0031 -0.0031 0.0292 -0.0026 62 N45 2px -0.0355 0.1102 0.0691 -0.0117 -0.3098 0.0369 0.0085 0.0041 -0.0661 0.0023 63 N45 2px -0.0500 0.1013 0.0803 0.0065 -0.3021 0.0238 0.0098 0.0030 -0.0713 0.0047 64 N45 2py -0.0608 0.1877 0.1178 -0.0203 -0.5294 0.0601 0.0113 0.0130 -0.1215 0.0111 65 N45 2py -0.0804 0.2472 0.1480 -0.0267 -0.6803 0.0734 0.0139 0.0174 -0.1381 0.0126 66 N45 2pz 0.0505 -0.1547 -0.0969 0.0162 0.4343 -0.0436 -0.0088 -0.0066 0.0947 -0.0114 67 N45 2pz 0.0351 -0.1750 -0.0913 0.0415 0.4753 -0.0821 -0.0166 -0.0327 0.1262 -0.0108 68 N6 2py 0.0004 -0.0018 -0.0011 0.0000 0.0045 -0.0020 0.0023 0.0006 -0.0032 0.0036 69 N6 2py 0.0040 0.0317 0.0026 -0.0180 -0.0688 0.0153 0.0013 0.0040 -0.0042 0.0019 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0036 0.9989 0.9084 0.0210 0.0191 0.0179 0.0135 0.0091 0.0068 0.0062 1 FE1 2py 0.0004 0.0016 -0.0001 0.0081 0.0079 0.0176 -0.0005 -0.0346 0.0117 0.0325 2 FE1 2py 0.0027 0.0116 -0.0005 0.0654 0.0653 0.1451 -0.0046 -0.3065 0.1072 0.3032 3 FE1 2py -0.0025 -0.0054 -0.0019 -0.0208 -0.0043 -0.0351 0.0025 0.1804 -0.0865 -0.2391 4 FE1 2py -0.0049 -0.0317 0.0411 -0.0204 -0.1869 -0.3673 0.0109 0.3538 -0.0593 -0.5955 5 FE1 2py 0.0206 0.0547 -0.0062 0.0109 0.0270 0.0188 0.0030 0.0500 0.1214 0.0514 6 FE1 3d2- -0.8522 -0.2029 0.1125 0.0831 -0.0159 -0.0259 -0.0054 0.1686 -0.1690 0.3401 7 FE1 3d2- -0.2595 -0.0525 0.0291 -0.0640 -0.0094 0.0046 0.0048 -0.2239 0.2156 -0.6356 8 FE1 3d2- 0.0171 0.0438 0.0393 0.0851 0.0216 0.0427 -0.0069 -0.0564 0.1362 0.0048 9 FE1 3d1- 0.1697 -0.8494 -0.0740 -0.0613 0.0414 -0.0241 0.0044 0.1044 0.3897 0.1845 10 FE1 3d1- 0.0612 -0.2645 -0.0257 0.0257 -0.0630 0.0059 -0.0045 -0.1519 -0.7056 -0.4158 11 FE1 3d1- 0.0339 0.0991 -0.0502 -0.0392 0.1193 0.2034 -0.0031 -0.0679 -0.0473 0.2763 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0101 0.0000 -0.0003 0.0002 13 FE1 4f2- -0.0004 -0.0004 0.0000 0.0049 -0.0002 0.0014 -0.0002 0.0050 0.0036 0.0021 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0024 0.0024 0.0060 0.0002 0.0021 0.0139 0.0090 15 FE2 2py -0.0003 0.0001 0.0022 0.0171 -0.0057 -0.0200 0.0001 -0.0316 0.0225 -0.0189 16 FE2 2py -0.0022 0.0010 0.0161 0.1378 -0.0463 -0.1644 0.0007 -0.2765 0.2047 -0.1750 17 FE2 2py -0.0031 -0.0005 -0.0079 -0.0392 0.0181 0.0430 0.0023 0.1753 -0.1593 0.1373 18 FE2 2py 0.0207 0.0314 -0.0461 -0.3145 0.1070 0.5062 -0.0342 0.3813 -0.3180 0.4509 19 FE2 2py 0.0035 -0.0115 0.0647 0.0626 -0.0280 -0.0002 -0.0091 0.1156 0.0397 0.0026 20 FE2 3d2- -0.1046 0.1596 -0.5011 0.0764 0.0184 0.1023 -0.0006 0.1466 0.0074 -0.2831 21 FE2 3d2- -0.0252 0.0317 -0.1059 -0.0742 -0.0183 -0.0969 0.0006 -0.2294 -0.0492 0.5313 22 FE2 3d2- 0.0187 0.0305 0.0367 -0.0459 0.0042 -0.1124 -0.0176 -0.1077 0.0899 0.0780 23 FE2 3d1- 0.0886 0.0487 0.7412 0.0711 -0.0181 0.0105 -0.0046 -0.1144 -0.2742 0.0311 24 FE2 3d1- 0.0233 0.0111 0.1622 -0.0509 0.0219 -0.0170 0.0068 0.1970 0.5375 -0.0928 25 FE2 3d1- 0.0075 0.0413 -0.1213 -0.2200 0.0669 0.2085 -0.0293 0.0193 -0.0757 0.2600 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0006 0.0001 0.0009 0.0102 -0.0008 0.0002 0.0002 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0039 -0.0006 -0.0030 -0.0003 -0.0111 0.0045 0.0003 28 FE2 4f1- -0.0003 -0.0001 -0.0006 -0.0015 -0.0017 -0.0051 -0.0008 0.0089 0.0126 0.0040 29 H23 1s -0.0100 -0.0379 -0.0444 -0.0543 -0.5373 0.2089 -0.0084 -0.1707 -0.1018 -0.0082 30 H23 1s -0.0299 -0.0661 -0.0783 -0.1168 -0.6562 0.2532 -0.0183 -0.1413 -0.0552 -0.0161 31 O1 2py 0.0496 -0.0299 -0.0074 0.6294 -0.0909 0.1796 -0.5657 0.1961 0.0512 0.0185 32 O1 2py 0.0460 -0.0317 -0.0083 -0.3745 0.0716 -0.1322 0.5386 -0.2454 -0.1416 -0.0231 33 O1 2py -0.0105 -0.0416 -0.0434 -0.1746 0.0382 -0.0538 0.3404 -0.1950 -0.1579 -0.0393 34 O1 3d2- 0.0016 -0.0008 -0.0001 0.0135 0.0074 -0.0022 0.0409 -0.0575 -0.1122 -0.0145 35 O1 3d1- -0.0015 0.0004 0.0002 0.0089 -0.0044 -0.0081 -0.0039 0.0042 0.0501 -0.1745 36 O23 1s -0.0388 -0.0680 -0.0766 0.1801 -0.3540 0.1325 -0.0066 -1.1083 -0.0132 0.0474 37 O23 1s 0.0676 0.1090 0.0974 -0.1283 0.2617 -0.0182 -0.0081 -0.2469 0.1314 0.0903 38 O23 2px -0.0248 0.0661 0.0635 -0.7774 -0.4352 0.0087 -0.8998 0.0118 0.1005 0.0044 39 O23 2px -0.0198 0.0758 0.0608 0.3929 0.0391 0.1161 0.8419 0.0912 0.1023 0.0532 40 O23 2px 0.0056 0.0388 0.0277 0.2261 -0.0356 0.0552 0.5345 -0.0060 0.0891 0.0226 41 O23 2py 0.0557 0.0539 0.0953 0.0152 -0.9594 0.4210 0.5191 0.4263 0.2453 0.0765 42 O23 2py 0.0585 0.0668 0.0894 -0.1309 0.2231 -0.1060 -0.4966 -0.3460 -0.0637 0.0028 43 O23 2py -0.0096 -0.0152 -0.0429 -0.0750 0.0503 -0.0435 -0.3311 -0.4416 -0.1709 -0.0225 44 O23 2pz 0.0468 0.1005 -0.1663 0.2103 -0.4454 -1.0876 0.0002 0.1116 -0.0744 0.2375 45 O23 2pz 0.0480 0.0979 -0.1374 -0.0574 0.2597 0.5968 0.0073 -0.1308 0.0966 -0.0879 46 O23 2pz 0.0305 0.0962 -0.1004 -0.1842 0.2297 0.2932 0.0099 -0.1846 0.1060 -0.1161 47 O23 3d2- -0.0002 -0.0041 -0.0037 -0.0002 -0.0553 0.0205 -0.0445 -0.1277 -0.1877 -0.0395 48 O23 3d1- -0.0020 -0.0051 0.0040 0.0037 -0.0111 -0.0173 0.0046 0.0333 0.0026 -0.1067 49 O23 3d0 -0.0016 0.0023 0.0034 -0.0067 0.0370 -0.0387 0.0001 -0.0987 0.2248 0.0477 50 O23 3d1+ 0.0005 -0.0032 0.0019 -0.0103 -0.0002 0.0013 -0.0099 0.0171 -0.0599 0.1454 51 O23 3d2+ 0.0018 0.0015 0.0022 0.0124 0.0436 -0.0170 -0.0698 0.0010 -0.0221 0.0027 52 N12 1s 0.0063 0.0195 -0.0014 0.0159 0.0043 0.0233 -0.0009 -0.0358 0.0211 0.0380 53 N12 2px -0.0266 -0.0551 0.0034 -0.0366 -0.0111 -0.0465 0.0106 0.0486 -0.0409 -0.1319 54 N12 2px -0.0302 -0.0921 -0.0087 -0.0430 -0.0401 -0.0464 -0.0127 0.0095 -0.1595 -0.1568 55 N12 2py -0.0350 -0.1009 0.0053 -0.0578 -0.0297 -0.0985 -0.0016 0.1096 -0.1210 -0.2124 56 N12 2py -0.0684 -0.1890 0.0078 -0.0405 -0.0634 -0.0833 0.0089 -0.0997 -0.2020 -0.3502 57 N12 2pz -0.0249 -0.0843 0.0028 -0.0355 -0.0199 -0.0640 0.0023 0.0866 -0.1089 -0.1573 58 N12 2pz -0.0579 -0.1550 0.0192 -0.0287 -0.0878 -0.1371 0.0020 -0.0312 -0.1340 -0.3532 59 N3 2py 0.0054 -0.0026 -0.0003 0.0031 -0.0051 -0.0084 0.0048 0.0128 -0.0233 0.0079 60 N3 2py -0.0083 -0.0141 0.0109 0.0122 0.0059 0.0011 -0.0091 -0.0585 0.0358 -0.0361 61 N45 1s 0.0020 -0.0017 0.0294 0.0297 -0.0126 -0.0240 0.0002 -0.0309 0.0550 -0.0353 62 N45 2px -0.0079 0.0039 -0.0820 -0.0631 0.0203 0.0404 0.0102 0.0393 -0.1199 0.1050 63 N45 2px -0.0138 -0.0041 -0.0990 -0.0136 0.0078 0.0747 0.0100 0.0075 -0.1093 0.0233 64 N45 2py -0.0127 0.0075 -0.1431 -0.1091 0.0442 0.1011 -0.0069 0.0857 -0.2290 0.1576 65 N45 2py -0.0215 0.0139 -0.2203 -0.0824 0.0170 0.0721 -0.0107 -0.1201 -0.1498 0.1490 66 N45 2pz 0.0118 -0.0051 0.1147 0.0675 -0.0281 -0.0711 0.0005 -0.0724 0.1849 -0.1138 67 N45 2pz 0.0110 -0.0217 0.1784 0.1866 -0.0495 -0.1255 0.0176 0.0695 0.1471 -0.2125 68 N6 2py 0.0006 0.0003 -0.0002 0.0013 0.0042 0.0157 0.0058 0.0091 -0.0107 -0.0125 69 N6 2py 0.0012 0.0102 -0.0224 -0.0283 0.0013 -0.0305 -0.0030 -0.0672 0.0179 0.0552 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0251 -0.0112 -0.0503 0.0325 -0.0032 0.0138 0.0024 -0.0012 0.0008 -0.0278 2 FE1 2py 0.2345 -0.1087 -0.4834 0.3243 -0.0341 0.1376 0.0163 -0.0098 0.0092 -0.3034 3 FE1 2py -0.1959 0.0908 0.4529 -0.3627 0.0389 -0.1606 -0.0330 0.0155 -0.0102 0.3687 4 FE1 2py -0.2737 0.0416 0.6032 0.2274 0.5506 -0.2117 -0.1856 0.0478 0.0162 -0.4177 5 FE1 2py -0.1839 -0.1065 0.1779 0.0356 -0.2829 0.0623 0.0358 -0.0080 0.0000 0.0069 6 FE1 3d2- 0.0091 -0.3328 0.0807 -0.0579 0.0276 0.0350 -0.0058 -0.0025 0.0043 -0.1554 7 FE1 3d2- 0.0702 0.6928 -0.1576 0.0998 0.0414 -0.0527 0.0421 -0.0033 -0.0112 0.3700 8 FE1 3d2- 0.0128 0.0307 -0.1068 -0.0659 -0.0045 0.0265 0.0300 -0.0189 0.0069 -0.2840 9 FE1 3d1- -0.3153 -0.0139 -0.1552 0.0487 0.0290 -0.0365 -0.0291 0.0094 -0.0015 0.0819 10 FE1 3d1- 0.6696 0.1418 0.2671 -0.1440 0.1004 0.1279 0.1186 -0.0372 0.0003 -0.1798 11 FE1 3d1- -0.0119 -0.0563 -0.0721 -0.2065 -0.1256 0.0608 -0.0854 0.0331 -0.0057 0.3671 12 FE1 4f3- -0.0001 0.0001 0.0005 0.0003 -0.0009 0.0004 -0.0013 0.0024 -0.0599 -0.0002 13 FE1 4f2- -0.0032 0.0122 -0.0004 -0.0272 0.0152 0.0093 0.0292 -0.0082 -0.0024 0.0539 14 FE1 4f1- 0.0197 -0.0004 0.0160 -0.0596 0.0040 0.0339 0.0504 -0.0165 -0.0006 -0.0538 15 FE2 2py -0.0125 -0.0410 0.0332 0.0248 0.0123 -0.0134 0.0110 -0.0022 -0.0006 0.0167 16 FE2 2py -0.1151 -0.3862 0.3122 0.2438 0.1205 -0.1405 0.1061 -0.0204 -0.0055 0.1832 17 FE2 2py 0.0964 0.3433 -0.3032 -0.2770 -0.1305 0.1645 -0.1370 0.0282 0.0067 -0.2200 18 FE2 2py 0.1873 0.4394 -0.3897 0.2306 -0.1627 0.4517 -0.2854 0.0898 0.0053 0.4005 19 FE2 2py 0.1908 0.0691 -0.1843 0.0214 -0.0066 -0.3486 0.1272 -0.0348 -0.0014 -0.0702 20 FE2 3d2- -0.0298 -0.2506 -0.2498 -0.0476 0.0397 -0.0249 0.0170 0.0029 -0.0019 0.1206 21 FE2 3d2- -0.0155 0.5464 0.5433 0.0845 -0.0612 0.1728 -0.0327 -0.0108 0.0041 -0.2905 22 FE2 3d2- 0.0003 -0.0483 0.0834 -0.0570 0.0140 -0.0104 0.0744 -0.0056 -0.0063 0.2564 23 FE2 3d1- -0.3699 0.1280 -0.1347 -0.0361 0.0458 0.0410 0.0212 -0.0029 -0.0010 0.0623 24 FE2 3d1- 0.7995 -0.3243 0.2031 0.1155 -0.1546 -0.2835 -0.0732 0.0156 0.0039 -0.1500 25 FE2 3d1- -0.0180 0.1052 0.0177 0.2081 -0.0749 0.1743 0.0623 -0.0014 -0.0072 0.3549 26 FE2 4f3- 0.0004 0.0000 0.0057 0.0039 -0.0015 -0.0003 -0.0170 -0.0637 -0.0105 -0.0117 27 FE2 4f2- -0.0091 -0.0152 0.0099 0.0260 0.0043 -0.0359 -0.0012 0.0086 0.0039 0.0405 28 FE2 4f1- -0.0022 0.0169 -0.0220 -0.0478 0.0127 0.0135 0.0373 0.0028 0.0035 0.0103 29 H23 1s -0.0609 -0.1748 -0.0161 0.3844 -0.0480 -0.0737 -0.0420 0.0109 -0.0009 0.0213 30 H23 1s -0.0425 -0.1053 0.0167 0.2381 0.0388 0.0206 -0.0877 0.0236 0.0002 0.0310 31 O1 2py 0.0150 0.1849 0.0789 0.0569 -0.0018 0.0261 0.0687 0.0268 0.0615 0.0068 32 O1 2py -0.0187 -0.3337 -0.1424 -0.1627 0.0040 -0.0417 -0.1204 -0.0508 -0.1104 -0.0162 33 O1 2py -0.0061 -0.1656 -0.0603 -0.0781 0.1006 0.1123 0.0401 0.1003 0.1311 0.0358 34 O1 3d2- -0.0150 -0.2011 -0.1019 -0.2316 0.0831 0.1267 0.3695 0.2514 0.4289 0.0766 35 O1 3d1- -0.1337 0.0038 -0.1010 -0.0022 -0.0470 0.1202 0.0685 0.4245 -0.3437 -0.7150 36 O23 1s -0.0227 0.0283 0.0117 -0.5325 -0.4634 -0.5140 -0.5534 0.1784 0.0262 -0.0325 37 O23 1s -0.0451 -0.0795 0.0560 -0.2025 -0.4441 -0.5913 -0.7181 0.2320 0.0366 -0.0678 38 O23 2px -0.0079 -0.1910 -0.0729 -0.1845 0.0578 0.0382 0.0657 0.0654 0.1130 -0.0191 39 O23 2px -0.0113 0.1086 0.1056 0.5392 -0.1358 -0.1643 -0.1851 -0.0988 -0.1988 0.0401 40 O23 2px -0.0230 0.0689 0.0384 0.1010 0.0086 0.0161 -0.0066 0.2051 0.2381 0.0069 41 O23 2py 0.0216 0.0638 0.0328 -0.1846 0.0975 0.1302 0.1630 -0.1007 -0.0755 -0.0111 42 O23 2py -0.0621 -0.5128 -0.1030 0.5749 -0.2286 -0.3802 -0.4006 0.2115 0.1363 0.0245 43 O23 2py -0.0601 -0.2053 -0.0591 0.0232 0.2151 0.2175 -0.1405 -0.0821 -0.1411 0.0870 44 O23 2pz -0.0370 0.1348 -0.3943 0.0404 0.0284 -0.0368 -0.0129 0.0066 -0.0021 0.0923 45 O23 2pz -0.4039 -0.2346 0.7290 -0.0638 0.0259 0.0694 0.0006 -0.0116 0.0078 -0.3409 46 O23 2pz -0.6057 -0.3963 1.0047 -0.0125 0.1017 -0.0515 0.0205 0.0102 -0.0073 0.2663 47 O23 3d2- -0.0552 -0.1580 -0.0426 0.6275 0.0458 0.1316 0.4251 -0.4946 -0.4651 0.0623 48 O23 3d1- 0.2962 0.1151 -0.4908 0.0357 -0.2548 0.2526 -0.1752 -0.4297 0.3581 -0.2091 49 O23 3d0 0.0556 0.1962 0.0645 -0.2708 0.0827 0.2761 0.9762 -0.2860 -0.0383 -0.0910 50 O23 3d1+ 0.3278 0.0640 -0.1665 0.0254 -0.0898 0.0156 0.2126 0.7659 -0.6263 0.6369 51 O23 3d2+ 0.0130 -0.1493 -0.0939 -0.6310 0.0653 0.0538 -0.2176 -0.5728 -0.7689 0.0636 52 N12 1s 0.0455 0.0156 -0.0403 0.0167 0.2424 -0.0206 -0.0239 0.0061 0.0008 -0.0126 53 N12 2px -0.0650 0.0240 0.0788 -0.0157 -0.3768 0.0283 0.0528 -0.0127 -0.0034 0.0402 54 N12 2px 0.1729 0.1643 0.0256 0.0175 0.6680 -0.0583 -0.1414 0.0703 -0.0780 0.0504 55 N12 2py -0.0849 0.0093 0.1610 -0.0344 -0.6617 0.0547 0.0933 -0.0243 -0.0030 0.0292 56 N12 2py 0.3356 0.2959 0.0435 0.0126 1.2055 -0.0941 -0.1677 0.0281 0.0532 -0.1003 57 N12 2pz -0.0565 -0.0027 0.1458 -0.0413 -0.5398 0.0511 0.0754 -0.0197 -0.0025 0.0161 58 N12 2pz 0.2607 0.2572 0.0429 0.0664 1.0032 -0.0881 -0.0913 0.0178 0.0085 -0.2583 59 N3 2py 0.0128 -0.0147 0.0103 -0.0015 -0.0037 0.0024 0.0011 -0.0002 0.0000 -0.0187 60 N3 2py 0.0163 0.0071 -0.0010 -0.0051 0.0257 0.0024 0.0474 -0.0001 -0.0454 -0.0961 61 N45 1s -0.0027 -0.0468 0.0480 0.0198 0.0094 0.2358 -0.0702 0.0202 0.0014 0.0418 62 N45 2px -0.0130 0.1339 -0.0605 -0.0202 -0.0191 -0.3403 0.1153 -0.0357 -0.0021 -0.0764 63 N45 2px -0.1419 0.1021 0.0671 0.0211 0.0442 0.6620 -0.3177 -0.0052 0.0157 0.0342 64 N45 2py -0.0622 0.2174 -0.1384 -0.0410 -0.0292 -0.5954 0.2055 -0.0603 -0.0042 -0.1077 65 N45 2py -0.2608 0.1835 0.1486 0.0340 0.0681 1.2797 -0.4166 0.1693 0.0056 0.2440 66 N45 2pz 0.0595 -0.1774 0.1346 0.0432 0.0188 0.5016 -0.1728 0.0503 0.0035 0.0856 67 N45 2pz 0.2077 -0.1873 -0.1214 -0.0852 -0.0188 -0.9725 0.2654 -0.0818 -0.0031 -0.3395 68 N6 2py -0.0195 -0.0075 -0.0173 -0.0025 0.0021 -0.0070 0.0036 -0.0008 -0.0001 0.0117 69 N6 2py -0.0071 0.0067 0.0110 -0.0005 -0.0043 0.0459 0.0318 -0.0558 0.0014 0.0920 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0023 0.0022 0.0021 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0169 -0.0448 0.0334 0.0443 -0.0202 -0.0146 0.0060 0.0183 -0.0010 0.0141 2 FE1 2py 0.1833 -0.5098 0.3814 0.5384 -0.2449 -0.1713 0.0703 0.2268 -0.0082 0.2082 3 FE1 2py -0.2320 0.6298 -0.4682 -0.6895 0.3268 0.2450 -0.1009 -0.3109 0.0209 -0.3926 4 FE1 2py 0.1140 -0.1151 0.0252 0.5442 -0.0481 -0.4489 0.1919 0.3096 -0.1660 1.5743 5 FE1 2py 0.0969 -0.0298 0.0086 0.0877 0.0387 -0.0277 0.0145 -0.0208 -0.0139 0.0600 6 FE1 3d2- 0.1468 0.1006 -0.0605 -0.0501 0.0036 0.0264 -0.0104 -0.0420 -0.0141 0.1249 7 FE1 3d2- -0.3496 -0.3148 0.1996 0.1452 -0.0524 -0.0604 0.0235 0.1162 0.0463 -0.5048 8 FE1 3d2- 0.1876 0.1488 -0.0778 -0.0581 0.0270 0.1386 -0.0607 -0.0826 0.0538 0.1681 9 FE1 3d1- -0.0938 0.0442 -0.0300 -0.0494 0.0262 -0.0142 0.0064 0.0127 -0.0086 0.2082 10 FE1 3d1- 0.2234 -0.2079 0.1501 0.1445 -0.1293 0.0515 -0.0233 -0.0275 0.0332 -0.8325 11 FE1 3d1- -0.1219 -0.1052 0.1376 -0.0735 -0.0160 0.0922 -0.0362 0.0156 0.0467 0.5272 12 FE1 4f3- 0.0005 -0.0059 0.0001 -0.0006 0.0014 0.3860 0.9195 -0.0005 0.0039 0.0000 13 FE1 4f2- -0.0778 -0.1713 0.1235 0.1756 -0.1456 0.6364 -0.2682 -0.6149 -0.0312 0.1139 14 FE1 4f1- 0.0971 -0.4202 0.4814 -0.5862 0.4543 0.0043 -0.0055 -0.0319 -0.0025 0.0476 15 FE2 2py 0.0207 -0.0125 0.0131 -0.0375 -0.0687 0.0057 -0.0024 0.0125 0.0030 -0.0114 16 FE2 2py 0.2267 -0.1348 0.1478 -0.4402 -0.8139 0.0717 -0.0305 0.1624 0.0544 -0.1659 17 FE2 2py -0.2848 0.1676 -0.1950 0.5476 1.0238 -0.1168 0.0496 -0.2252 -0.1093 0.2972 18 FE2 2py 0.2262 0.0783 0.1119 -0.3966 -0.4370 0.3857 -0.1634 0.2113 0.4356 -0.9442 19 FE2 2py 0.0843 0.0232 0.0066 -0.0840 -0.0267 0.0202 -0.0116 -0.0124 -0.0047 -0.0716 20 FE2 3d2- 0.1951 0.0411 0.0192 0.0752 0.0928 0.0023 -0.0004 -0.0275 -0.0124 -0.0605 21 FE2 3d2- -0.4755 -0.1419 -0.0304 -0.2114 -0.3061 -0.0220 0.0068 0.0827 0.0217 0.2062 22 FE2 3d2- 0.2911 0.0926 0.0240 0.1376 0.1119 -0.0789 0.0420 -0.0301 -0.1401 0.3549 23 FE2 3d1- 0.1166 -0.0062 0.0310 -0.0359 -0.0673 -0.0143 0.0061 0.0020 -0.0342 0.0891 24 FE2 3d1- -0.2858 0.0759 -0.1092 0.1175 0.2819 0.0666 -0.0279 -0.0172 0.1297 -0.3299 25 FE2 3d1- 0.2597 0.0418 0.1023 -0.0344 0.0244 0.1175 -0.0446 0.0078 0.0506 0.1240 26 FE2 4f3- -0.0615 0.3144 0.4030 0.0280 -0.1136 -0.3905 0.1630 -0.4657 0.5637 0.0190 27 FE2 4f2- 0.1056 -0.1672 -0.2379 0.0147 0.1342 0.3072 -0.1332 0.3041 0.7946 0.0945 28 FE2 4f1- 0.1075 -0.5339 -0.5752 -0.0790 -0.0606 -0.3644 0.1495 -0.4256 0.0708 -0.0280 29 H23 1s -0.1500 0.0330 -0.0589 -0.0387 0.1239 0.0057 -0.0022 -0.0526 -0.0067 0.0632 30 H23 1s -0.1061 0.1580 -0.0310 0.1286 -0.0876 0.0242 -0.0072 0.2053 0.0927 -0.3418 31 O1 2py -0.0849 -0.0261 0.0195 0.0061 -0.0536 -0.0068 0.0132 0.0451 0.0231 0.0277 32 O1 2py 0.1706 0.0462 -0.0368 -0.0238 0.1190 0.0151 -0.0190 -0.1143 -0.0507 -0.0874 33 O1 2py -0.3178 -0.0856 -0.0027 -0.0432 -0.0127 -0.0033 -0.0339 -0.0122 -0.0370 -0.1873 34 O1 3d2- -0.5999 -0.0857 0.0071 -0.0104 -0.0600 -0.0392 0.0480 0.1273 0.0914 0.0395 35 O1 3d1- -0.0875 0.0758 -0.0672 -0.1497 -0.0849 0.0805 -0.0598 -0.0392 0.0684 -0.1406 36 O23 1s 0.3397 0.5268 -0.3252 -0.0166 0.5587 0.0559 -0.0199 -0.1176 0.0684 0.4868 37 O23 1s 0.5679 0.6916 -0.4179 -0.0093 0.6416 0.0361 -0.0108 -0.0156 0.1786 0.8070 38 O23 2px 0.0911 -0.0381 0.0471 -0.0034 -0.0478 -0.0054 0.0194 -0.0388 -0.0240 0.0001 39 O23 2px -0.2215 0.2086 -0.1597 0.0301 0.1732 0.0196 -0.0267 0.1141 0.0940 0.1599 40 O23 2px 0.1640 0.1564 -0.0800 0.0511 0.1143 0.0212 -0.0616 0.0059 -0.0411 0.3032 41 O23 2py -0.0009 -0.1421 0.0923 0.0012 -0.1921 -0.0195 -0.0023 0.0518 -0.0206 0.0475 42 O23 2py -0.0595 0.4848 -0.3130 0.0148 0.5455 0.0560 -0.0089 -0.0676 0.0877 0.1188 43 O23 2py -0.3535 0.1407 -0.0948 -0.0128 0.1363 0.0521 0.0152 -0.0847 -0.0280 0.1222 44 O23 2pz 0.0221 -0.0371 0.0757 0.0590 0.0801 0.0777 -0.0320 0.0001 0.0810 -0.2843 45 O23 2pz -0.0561 0.1286 -0.2157 -0.1255 -0.1800 -0.3127 0.1306 0.0268 -0.3079 1.3139 46 O23 2pz 0.0479 -0.1655 0.1102 0.4442 0.2009 -0.1906 0.0955 0.0142 -0.1447 1.2533 47 O23 3d2- -0.3941 0.1191 -0.2031 -0.0794 0.3466 -0.0005 -0.0321 -0.0863 -0.0078 0.1656 48 O23 3d1- -0.0274 0.3190 -0.2770 -0.6906 -0.3912 0.1242 -0.0220 -0.0267 -0.0378 0.6347 49 O23 3d0 0.5335 0.2718 -0.0578 0.1093 0.0454 0.0377 -0.0146 0.0408 0.0179 0.0482 50 O23 3d1+ 0.0630 0.1342 -0.0345 -0.2254 -0.1402 -0.0890 -0.0096 -0.0114 -0.0476 0.5341 51 O23 3d2+ -0.4325 -0.2180 0.0708 0.0374 -0.2553 -0.0500 -0.0351 0.2417 0.0599 -0.0504 52 N12 1s -0.0031 0.0361 -0.0278 -0.0354 0.0169 0.0059 -0.0024 -0.0156 -0.0025 -0.0206 53 N12 2px -0.0197 -0.0863 0.0571 0.0782 -0.0342 -0.0188 0.0102 0.0345 0.0040 0.0565 54 N12 2px -0.0670 -0.0287 0.0222 0.0272 -0.0284 -0.0324 0.0574 0.0487 -0.0185 0.0729 55 N12 2py 0.0125 -0.1497 0.1046 0.1512 -0.0691 -0.0482 0.0176 0.0693 0.0030 0.1660 56 N12 2py 0.0121 0.0344 -0.0228 0.0250 0.0216 -0.0360 -0.0056 0.0082 -0.0183 -0.1242 57 N12 2pz 0.0229 -0.1170 0.0832 0.1039 -0.0514 -0.0255 0.0098 0.0429 0.0059 0.1028 58 N12 2pz 0.0528 0.0361 -0.0401 0.0082 0.0134 -0.0533 0.0204 0.0261 -0.0134 0.0035 59 N3 2py 0.0211 0.0002 0.0015 0.0061 -0.0043 -0.0052 0.0040 0.0057 -0.0032 0.0188 60 N3 2py 0.0624 0.0439 -0.0313 -0.0145 0.0336 0.0346 0.0089 -0.0366 0.0066 -0.1418 61 N45 1s 0.0113 0.0053 -0.0049 0.0202 0.0408 0.0007 -0.0006 -0.0090 0.0043 -0.0130 62 N45 2px -0.0455 -0.0205 0.0146 -0.0554 -0.0946 -0.0001 -0.0011 0.0208 -0.0031 0.0029 63 N45 2px -0.0705 -0.0084 0.0124 -0.0417 -0.0750 0.0250 -0.0138 0.0235 0.0981 -0.1611 64 N45 2py -0.0251 -0.0319 0.0304 -0.1019 -0.1802 0.0140 -0.0048 0.0459 0.0052 -0.0285 65 N45 2py 0.0856 0.0211 -0.0092 -0.0365 -0.0279 0.0543 -0.0244 0.0325 0.0444 -0.0358 66 N45 2pz 0.0090 0.0296 -0.0247 0.0738 0.1352 0.0024 -0.0010 -0.0279 0.0048 0.0091 67 N45 2pz -0.1609 0.0013 -0.0353 0.0406 0.0626 -0.0515 0.0194 -0.0358 -0.0812 0.1146 68 N6 2py 0.0267 0.0027 0.0041 -0.0030 -0.0088 0.0045 -0.0028 0.0026 0.0158 -0.0160 69 N6 2py 0.1013 0.0353 0.0078 0.0172 0.0426 -0.0169 0.0092 -0.0320 -0.0108 0.1214 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0014 -0.0042 -0.0031 -0.0035 -0.0002 0.0012 -0.0016 -0.0022 0.0012 -0.0009 2 FE1 2py 0.0003 -0.0581 -0.0446 -0.0383 -0.0387 0.0425 -0.0476 -0.0642 0.0435 0.0136 3 FE1 2py 0.0003 0.0942 0.1455 0.0584 0.0640 -0.0857 0.0930 0.1319 -0.0863 -0.0130 4 FE1 2py 0.1351 0.4071 -1.7178 0.0871 -0.1172 0.4825 0.0006 -0.1829 0.0559 -0.1596 5 FE1 2py -0.0429 -0.0838 0.0939 -0.0535 -0.0206 0.1337 0.0364 0.0357 -0.0121 0.0312 6 FE1 3d2- 0.0359 -0.0103 0.0092 0.0392 0.0214 0.0850 0.0153 0.0225 -0.0131 0.0204 7 FE1 3d2- -0.1855 -0.0454 0.0758 -0.2185 -0.0794 -0.3476 -0.1004 -0.1306 0.0867 -0.0669 8 FE1 3d2- 0.6595 -0.1427 0.5974 0.4276 0.2526 1.0215 0.2410 0.3635 -0.2254 0.0414 9 FE1 3d1- 0.0865 0.0472 -0.0662 0.0430 -0.0046 -0.0590 0.0110 0.0149 -0.0143 -0.0217 10 FE1 3d1- -0.3693 -0.3403 0.4066 -0.2820 -0.0004 0.2127 -0.1159 -0.1428 0.1196 0.0917 11 FE1 3d1- 0.4169 0.0326 0.9809 0.1832 0.1016 -1.2465 0.1260 0.4094 -0.2133 0.2334 12 FE1 4f3- -0.0004 -0.0014 0.0009 0.0002 -0.0025 -0.0020 0.0204 -0.0011 0.0171 0.0047 13 FE1 4f2- 0.0091 0.0582 -0.1221 0.0283 -0.0385 -0.0073 0.0016 -0.0087 0.0003 0.0040 14 FE1 4f1- 0.0146 0.0748 -0.0726 0.0581 0.0131 0.0389 0.0058 -0.0012 -0.0002 -0.0071 15 FE2 2py 0.0088 -0.0030 0.0055 0.0007 0.0003 -0.0013 -0.0016 -0.0014 0.0013 -0.0039 16 FE2 2py 0.1690 -0.0556 0.0529 0.0277 -0.0188 -0.0721 -0.0414 -0.0297 0.0276 0.0871 17 FE2 2py -0.3154 0.0682 -0.1307 -0.0962 0.0291 0.1442 0.0876 0.0632 -0.0594 -0.1548 18 FE2 2py 1.3799 0.6736 0.8821 1.1331 -0.1458 -0.5773 -0.0949 0.1251 0.0019 0.4669 19 FE2 2py -0.0341 -0.1646 -0.0326 -0.0397 -0.0885 -0.1470 0.0507 0.1370 -0.1016 0.4117 20 FE2 3d2- 0.1054 -0.0098 -0.0347 0.0179 0.0862 -0.0517 0.0108 0.0286 -0.0152 0.0104 21 FE2 3d2- -0.4575 -0.0599 0.1320 -0.1625 -0.3491 0.2123 -0.0669 -0.1464 0.0843 -0.0037 22 FE2 3d2- 0.3893 -0.2946 -0.6571 0.0625 1.2783 -0.6349 0.2349 0.3841 -0.2823 -0.3404 23 FE2 3d1- -0.2233 -0.0591 0.0134 -0.0326 0.0311 -0.0418 -0.0132 -0.0058 0.0072 0.0304 24 FE2 3d1- 0.9007 0.4017 -0.0636 0.2656 -0.1151 0.1686 0.1041 0.0967 -0.0761 -0.1287 25 FE2 3d1- -0.5449 0.1826 0.8623 0.8128 0.6774 -1.2310 -0.3117 -0.1324 0.1478 -0.1271 26 FE2 4f3- -0.0143 -0.0062 -0.0081 -0.0047 0.0085 -0.0010 -0.0100 -0.0054 -0.0227 0.0079 27 FE2 4f2- -0.1126 -0.0953 -0.0475 -0.0866 0.0556 0.0117 0.0080 0.0074 -0.0148 0.0032 28 FE2 4f1- 0.0486 0.0786 0.0012 0.0768 0.0198 -0.0227 -0.0002 0.0080 -0.0024 -0.0004 29 H23 1s -0.0136 1.4325 0.2178 -1.0863 0.3140 0.0612 0.3159 0.3755 -0.2413 0.1492 30 H23 1s -0.7824 1.0176 -1.0719 2.6829 -0.3497 0.1369 0.5984 0.7516 -0.5716 -0.5999 31 O1 2py 0.0654 0.0432 -0.0199 0.0715 0.2579 0.0341 -0.0992 0.0270 0.1116 -0.2202 32 O1 2py -0.1942 -0.1571 0.0979 -0.2706 -0.6675 -0.0882 0.2474 -0.0384 -0.2766 0.6419 33 O1 2py -0.3833 0.1428 0.0998 -0.3084 -0.0650 -0.0340 -0.3332 0.0442 0.5021 -0.6729 34 O1 3d2- 0.1001 0.0746 -0.0627 0.1014 -0.0408 -0.0313 -0.0216 -0.0746 0.0048 -0.0097 35 O1 3d1- 0.0533 0.0047 0.0404 0.0223 0.0464 -0.1026 0.0233 0.0110 0.0297 -0.0027 36 O23 1s 1.2095 0.3142 -0.3021 0.2762 -0.0290 -0.1956 -0.6014 -0.7647 0.5224 -0.1068 37 O23 1s 1.9295 0.6326 -0.5401 0.3164 -0.1110 -0.4372 -1.3766 -1.7687 1.2142 -0.1490 38 O23 2px -0.0594 -0.3309 0.1456 -0.3633 -0.2628 -0.0317 -0.1677 0.0819 0.1887 0.2996 39 O23 2px 0.4179 1.3506 -0.5733 1.1506 0.7483 0.1127 0.5138 -0.0533 -0.5591 -0.9112 40 O23 2px 0.5021 0.1139 -0.2664 0.4473 0.0483 0.1545 -0.0206 1.1535 0.2272 0.8022 41 O23 2py 0.0468 -0.4731 0.2680 -0.4557 0.2230 -0.0150 -0.1670 -0.3566 0.1175 -0.0713 42 O23 2py 0.2968 1.9981 -0.9300 1.3802 -0.4276 0.0749 0.6314 1.1359 -0.4835 0.1182 43 O23 2py 0.1571 0.5247 -0.0399 0.2759 0.7400 0.1790 0.3857 -0.0998 -0.5251 -1.1095 44 O23 2pz 0.2018 0.1359 0.5409 0.1754 -0.0194 -0.0482 -0.0612 -0.0214 0.0462 -0.0688 45 O23 2pz -0.7606 -0.3738 -1.8520 -0.5842 0.0199 0.2797 0.1849 0.0288 -0.1360 0.1488 46 O23 2pz -0.4168 0.2606 0.5861 0.1517 0.7251 -0.9816 -0.2203 -0.1990 0.2269 -1.0124 47 O23 3d2- 0.4752 -0.6023 -0.1105 0.3402 -0.1896 -0.0516 -0.1142 -0.0874 0.0957 0.0383 48 O23 3d1- -0.2613 0.0093 -0.0526 0.0074 -0.0031 0.0303 -0.0320 -0.0135 -0.0280 -0.0448 49 O23 3d0 0.1063 0.6170 -0.0565 -0.0899 -0.0562 0.0019 0.0978 0.1209 -0.0727 0.1224 50 O23 3d1+ -0.2122 -0.0066 -0.0715 -0.0204 -0.0567 0.1285 0.0574 -0.0092 0.0607 -0.0259 51 O23 3d2+ -0.1612 0.4301 -0.0196 -0.0817 0.0260 -0.0059 -0.0073 0.0579 0.0328 0.0158 52 N12 1s -0.0318 0.0038 0.0019 -0.0211 -0.0204 -0.0167 -0.0098 -0.0017 -0.0011 0.0020 53 N12 2px 0.0582 -0.0190 0.1577 0.0820 0.1504 0.4645 -0.5233 0.4151 -0.2423 0.1863 54 N12 2px -0.1309 0.0948 -0.2482 -0.0774 -0.0350 -0.1161 -0.5578 0.1470 -0.1638 0.2284 55 N12 2py 0.0967 0.0264 -0.1201 0.0427 0.0922 0.1509 0.2472 -0.3582 0.2639 0.1853 56 N12 2py -0.1688 0.0684 -0.3981 -0.1213 0.0291 0.0593 0.0721 -0.4841 0.3846 0.1046 57 N12 2pz 0.0808 -0.0936 0.2770 -0.0335 -0.1449 -0.5022 0.1423 0.3047 -0.2482 -0.3248 58 N12 2pz -0.1408 0.0055 -0.2400 -0.0826 -0.2108 0.0967 0.0095 -0.0520 -0.0339 -0.4148 59 N3 2py -0.0095 0.0522 -0.2652 -0.0766 -0.1148 -0.2000 -0.4634 -0.0200 0.0032 -0.1872 60 N3 2py 0.0225 -0.0127 -0.0640 -0.0219 0.0350 0.2208 -0.3587 -0.0376 -0.0304 -0.2726 61 N45 1s -0.0283 0.0034 0.0077 -0.0217 -0.0313 0.0076 0.0046 0.0018 0.0023 -0.0091 62 N45 2px 0.0366 -0.0753 -0.1514 -0.0294 0.2968 -0.1771 0.1100 0.5116 0.5063 0.2060 63 N45 2px 0.0426 0.1255 0.1525 0.0037 -0.3414 0.1650 0.0291 0.2305 0.5355 0.3062 64 N45 2py 0.1402 0.0442 0.0601 0.1101 0.1150 -0.1227 -0.1588 -0.3066 -0.2197 0.2809 65 N45 2py -0.1218 0.1603 0.3600 0.2289 -0.1159 -0.1084 -0.2942 -0.4021 -0.0413 0.2543 66 N45 2pz -0.0864 0.1419 0.1829 0.2375 0.2155 -0.3272 -0.2230 -0.1474 0.1869 0.4461 67 N45 2pz 0.0072 -0.0697 -0.1989 -0.1482 -0.0484 0.2319 -0.0052 0.0412 0.0080 0.5758 68 N6 2py 0.0379 0.0788 0.1406 0.0662 -0.2175 0.0919 -0.0679 0.0081 0.4264 -0.2235 69 N6 2py -0.0945 -0.0411 0.0358 0.0980 0.2355 -0.1899 -0.0156 0.0561 0.2967 -0.3043 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py 0.0009 -0.0054 0.0033 0.0090 0.0068 -0.0035 -0.0069 0.0037 -0.0316 -0.0200 2 FE1 2py -0.0197 0.1173 -0.0546 -0.2045 -0.0647 0.0122 0.0003 0.0041 0.0062 0.0106 3 FE1 2py 0.0362 -0.2221 0.1125 0.4748 0.1480 -0.0291 -0.0083 -0.0027 -0.0405 -0.0525 4 FE1 2py -0.2140 0.8808 -0.9692 -2.1791 -0.9922 -0.1173 -0.0477 0.1928 0.1675 0.4856 5 FE1 2py -0.1430 0.6367 -0.1738 -0.5373 -0.4604 -0.5090 0.2421 -0.4820 0.2094 -0.2512 6 FE1 3d2- 0.0125 -0.0265 0.0015 -0.0288 0.0491 -0.0609 0.0024 -0.0056 0.0173 -0.0015 7 FE1 3d2- -0.0651 0.1600 0.0136 0.1677 -0.2757 0.3704 -0.0166 0.0437 -0.0931 0.0087 8 FE1 3d2- 0.1546 -0.4470 -0.2517 0.0323 2.1838 -2.2061 0.0028 -0.2177 -0.0097 -0.2053 9 FE1 3d1- 0.0025 -0.0254 0.0083 0.0104 -0.0284 0.0352 0.0085 -0.0173 0.0118 -0.0069 10 FE1 3d1- -0.0222 0.1587 -0.0314 -0.0257 0.1915 -0.1536 -0.0481 0.0990 -0.0831 0.0274 11 FE1 3d1- 0.0086 -0.0594 1.0010 2.0521 -1.2041 0.9695 0.0838 -0.0476 0.4463 -0.3776 12 FE1 4f3- -0.0231 -0.0076 0.0015 -0.0021 0.0019 -0.0007 0.0210 0.0057 -0.0023 0.0018 13 FE1 4f2- 0.0106 -0.0113 0.0048 -0.0699 -0.0165 0.0049 0.0024 -0.0078 -0.0101 0.0065 14 FE1 4f1- -0.0023 0.0054 -0.0091 -0.0471 0.0025 0.0026 -0.0047 0.0169 0.0096 0.0105 15 FE2 2py -0.0024 0.0056 -0.0110 -0.0010 -0.0106 -0.0048 -0.0039 -0.0010 -0.0364 -0.0020 16 FE2 2py 0.0525 -0.0763 0.2009 0.0110 0.0862 0.0136 0.0021 0.0042 0.0065 -0.0107 17 FE2 2py -0.1013 0.1394 -0.4519 -0.0168 -0.2030 -0.0277 -0.0110 -0.0068 -0.0495 0.0324 18 FE2 2py 0.4094 -0.6338 2.0632 0.6207 1.1271 -0.1159 0.0058 0.1696 0.2838 -0.3799 19 FE2 2py 0.2788 -0.4584 0.5889 0.0848 0.3988 -0.4809 -0.0091 -0.2599 -0.1727 0.3235 20 FE2 3d2- -0.0064 0.0338 0.0256 -0.0098 -0.0470 -0.0549 0.0019 -0.0050 0.0114 0.0119 21 FE2 3d2- 0.0394 -0.1703 -0.1491 0.0336 0.2640 0.3358 -0.0113 0.0388 -0.0598 -0.0674 22 FE2 3d2- -0.1524 0.3260 0.3172 0.0094 -2.2112 -1.8202 0.0136 -0.3114 -0.1875 0.2651 23 FE2 3d1- 0.0102 -0.0121 0.0211 0.0025 -0.0272 -0.0178 -0.0026 0.0103 -0.0049 -0.0162 24 FE2 3d1- -0.0611 0.1039 -0.1045 0.0117 0.1773 0.0682 0.0169 -0.0604 0.0519 0.0888 25 FE2 3d1- 0.1546 -0.0631 2.2693 0.4650 -0.9164 -0.6725 0.0427 -0.1440 -0.3647 -0.5947 26 FE2 4f3- -0.0255 -0.0078 -0.0006 -0.0001 -0.0001 -0.0002 -0.0197 -0.0070 0.0042 -0.0013 27 FE2 4f2- -0.0061 -0.0228 -0.0548 0.0139 -0.0216 0.0012 -0.0061 0.0105 0.0092 0.0078 28 FE2 4f1- 0.0002 0.0021 0.0344 -0.0005 0.0074 0.0042 -0.0014 0.0115 0.0119 -0.0068 29 H23 1s 0.0271 -0.1444 -0.0436 0.1507 -0.0364 -0.6578 0.2084 -0.5717 0.2003 0.1215 30 H23 1s -0.1553 0.2643 -0.4631 0.3625 -0.0238 0.8248 -0.9626 2.4897 -0.7669 -0.4675 31 O1 2py -0.2339 -0.1178 0.0438 -0.0613 0.0475 0.0244 0.0077 -0.0321 -0.0165 -0.0016 32 O1 2py 0.6238 0.3274 -0.2030 0.2899 -0.1644 0.0769 -0.0339 0.1534 0.1162 0.0138 33 O1 2py -1.5580 -0.6203 -0.4187 0.5090 0.1386 2.2623 -0.0375 0.2170 -0.1538 -0.0804 34 O1 3d2- 0.1184 0.0437 0.1172 -0.1574 0.0065 -0.1012 0.0092 -0.0244 -0.0187 -0.0008 35 O1 3d1- 0.0004 0.0138 0.0963 0.0613 -0.1189 0.0018 0.0462 0.0130 -0.0114 0.0066 36 O23 1s 0.1152 0.0166 1.0001 -1.3633 0.2083 0.5236 0.0668 -0.0437 -0.0267 -0.0142 37 O23 1s 0.2908 0.0417 2.3912 -3.2882 0.4686 1.0870 0.2982 -0.4549 -0.0243 0.0177 38 O23 2px -0.2841 -0.0259 0.0183 0.0184 -0.0364 0.0276 -0.0208 0.0544 0.0100 -0.0059 39 O23 2px 0.7778 0.0567 0.0756 -0.2650 0.1394 -0.3257 0.0532 -0.1588 -0.0880 0.0083 40 O23 2px -2.1338 -0.3506 0.3550 -0.2247 -0.0954 -2.0701 -0.5142 1.2106 -0.1841 -0.1660 41 O23 2py 0.1830 0.0151 0.0195 -0.0504 0.0272 0.1304 -0.0051 0.0334 -0.0143 -0.0108 42 O23 2py -0.4946 -0.0490 0.0107 0.0010 -0.0737 -0.5114 -0.0212 0.0060 0.0780 0.0342 43 O23 2py 1.0467 0.1867 -0.9984 0.9842 0.0611 1.2214 -1.0173 2.6992 -0.6475 -0.4371 44 O23 2pz -0.1201 0.4173 0.1086 0.1454 0.0881 -0.0220 0.0048 -0.0074 0.0120 -0.0315 45 O23 2pz 0.3228 -1.1982 -0.6987 -0.8271 -0.5255 0.1004 -0.0292 0.0231 -0.0580 0.2122 46 O23 2pz -1.2949 4.0171 -0.1814 -0.0867 -3.7141 0.0982 0.1653 -0.1947 0.1341 0.0859 47 O23 3d2- -0.0856 0.0156 0.0537 -0.0720 -0.0055 0.1046 0.0054 -0.0048 0.0285 0.0072 48 O23 3d1- -0.0505 0.1403 -0.0938 -0.0872 -0.1333 -0.0005 -0.0385 -0.0277 0.0144 -0.0042 49 O23 3d0 0.0170 0.0148 0.0125 -0.0053 -0.0043 0.1049 0.0103 0.0097 0.0849 0.0193 50 O23 3d1+ -0.0186 0.0632 -0.1693 -0.1235 0.0631 -0.0053 0.0843 0.0237 0.0018 0.0027 51 O23 3d2+ -0.1474 -0.0449 0.1384 -0.1568 0.0130 -0.1903 0.0065 -0.0324 -0.0375 -0.0057 52 N12 1s 0.0090 -0.0193 0.0428 0.0847 0.0051 -0.0307 -0.3354 0.5983 -0.9065 0.6778 53 N12 2px 0.2429 -0.0252 0.1033 -0.0182 -0.3037 0.1599 0.5745 -0.0614 -0.3587 0.0095 54 N12 2px 0.3112 0.1061 0.2206 0.0115 -0.9019 0.7996 -0.8837 0.2344 0.5082 0.0760 55 N12 2py -0.1330 0.0962 0.1210 0.4778 0.0306 -0.1499 -0.3088 -0.1400 -0.1203 -0.0142 56 N12 2py -0.2319 0.2978 -0.0229 -0.0926 -0.2005 0.0498 0.3653 0.3843 0.0226 0.2271 57 N12 2pz 0.0008 -0.1414 -0.1841 -0.3599 0.1923 -0.0545 -0.1197 0.3681 0.1838 0.1993 58 N12 2pz 0.0215 -0.2380 -0.4166 -0.9318 0.6462 -0.1568 0.0759 -0.3822 -0.4999 -0.1121 59 N3 2py 0.0576 0.1535 -0.0592 0.3237 0.2594 -0.2163 0.3002 0.1965 0.1631 0.0466 60 N3 2py 0.0759 0.1865 -0.2351 -0.0091 0.6559 -0.6374 -0.4300 -0.3586 -0.3041 -0.0578 61 N45 1s -0.0094 0.0298 -0.0695 -0.0200 -0.0361 -0.0380 -0.0780 0.3981 -0.4225 -1.2333 62 N45 2px 0.2925 0.2831 -0.1103 -0.0610 0.2954 0.1315 -0.4171 -0.4225 -0.2639 -0.1231 63 N45 2px 0.3439 0.2303 -0.2322 -0.0794 0.8775 0.6341 0.5974 0.7898 0.4707 0.0708 64 N45 2py -0.1478 -0.2240 -0.5086 -0.0344 -0.1336 -0.1752 0.2722 0.0713 -0.1660 -0.0712 65 N45 2py -0.0533 -0.3730 0.0909 0.0148 0.2177 0.0764 -0.4082 -0.0055 0.2214 -0.1759 66 N45 2pz 0.0629 -0.1177 -0.4722 -0.0849 0.1096 0.0182 0.0694 -0.3442 -0.3166 0.1704 67 N45 2pz 0.0562 -0.1564 -1.0382 -0.1647 0.4655 0.0475 -0.1120 0.4607 0.5745 0.0475 68 N6 2py 0.2149 -0.2501 -0.1931 0.0498 -0.3442 -0.1846 -0.2813 0.0605 0.2719 0.0130 69 N6 2py 0.2291 -0.2802 0.1978 0.0954 -0.6607 -0.5154 0.4133 -0.1709 -0.4827 -0.0555 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0169 -0.0408 -0.0195 0.1091 0.0078 0.4689 1.0493 -0.3762 -0.2870 2 FE1 2py 0.0008 -0.0054 -0.0031 0.0261 -0.0033 0.3176 0.7214 -0.2585 -0.2147 3 FE1 2py 0.0205 -0.0404 -0.0180 0.0821 0.0249 -0.1816 -0.4312 0.1495 0.1620 4 FE1 2py -0.0142 -0.0926 0.0708 -0.6351 -0.1019 -0.3256 0.3020 -0.6040 -0.5490 5 FE1 2py -0.0803 0.2504 0.1512 -0.0706 0.0399 1.2686 -0.4568 1.9623 -2.7005 6 FE1 3d2- 0.0004 0.0019 -0.0005 -0.0054 0.0019 0.0009 -0.0013 0.0015 -0.0030 7 FE1 3d2- -0.0118 0.0140 0.0279 0.0424 -0.0212 0.0054 0.0076 -0.0089 0.0139 8 FE1 3d2- 0.2799 -0.6502 -1.3749 0.0098 0.4797 -0.3669 -0.0144 -0.4394 0.6364 9 FE1 3d1- 0.0019 0.0001 0.0042 -0.0028 -0.0017 -0.0009 0.0007 0.0047 -0.0019 10 FE1 3d1- -0.0162 0.0115 -0.0663 0.0248 0.0193 0.0186 0.0016 -0.0236 0.0203 11 FE1 3d1- 0.0872 -0.0258 1.1612 0.7114 -0.1809 -0.1621 -0.0908 -0.3047 0.6121 12 FE1 4f3- -0.0165 -0.0076 0.0000 -0.0004 -0.0002 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0031 0.0069 -0.0081 -0.0050 -0.0018 -0.0023 0.0035 -0.0022 0.0032 14 FE1 4f1- -0.0023 0.0013 0.0095 0.0024 -0.0006 -0.0035 0.0005 -0.0012 -0.0003 15 FE2 2py 0.0101 -0.0296 0.0137 -0.0610 0.0974 0.9699 -0.5524 -0.5018 0.2156 16 FE2 2py 0.0038 -0.0065 0.0049 -0.0187 0.0248 0.6624 -0.3830 -0.3495 0.1642 17 FE2 2py 0.0045 -0.0253 0.0061 -0.0322 0.0719 -0.3879 0.2348 0.2126 -0.1303 18 FE2 2py 0.1175 -0.2036 -0.0018 0.2995 -0.5183 -0.1016 -0.3926 -0.7180 0.3648 19 FE2 2py 0.0733 0.0105 -0.1348 0.1303 -0.2544 0.6861 0.9271 1.3274 3.1168 20 FE2 3d2- 0.0018 -0.0009 0.0027 0.0056 -0.0026 -0.0010 0.0015 -0.0003 0.0046 21 FE2 3d2- -0.0185 0.0251 -0.0318 -0.0438 0.0060 0.0157 -0.0030 0.0037 -0.0229 22 FE2 3d2- 0.2647 -0.6127 1.1955 0.4219 0.5334 -0.3294 -0.1803 -0.3297 -0.7299 23 FE2 3d1- -0.0031 0.0041 0.0053 -0.0004 0.0064 0.0011 0.0013 -0.0021 -0.0057 24 FE2 3d1- 0.0187 -0.0258 -0.0678 -0.0029 -0.0426 -0.0182 -0.0107 0.0097 0.0337 25 FE2 3d1- 0.0784 -0.0484 1.0970 0.6886 -0.2588 0.1228 -0.0227 0.1050 0.6792 26 FE2 4f3- -0.0195 -0.0081 -0.0011 0.0000 -0.0009 0.0000 0.0000 -0.0004 0.0005 27 FE2 4f2- -0.0003 -0.0065 -0.0076 -0.0015 0.0015 0.0003 0.0034 0.0016 0.0032 28 FE2 4f1- -0.0009 0.0009 -0.0062 -0.0022 0.0001 -0.0010 -0.0027 -0.0012 0.0006 29 H23 1s -0.2007 0.6095 -0.0067 0.0690 0.1937 0.0009 0.0206 0.0672 0.0542 30 H23 1s 1.1835 -3.4148 0.0271 -0.4337 -0.9961 -0.9762 -0.3675 -1.2971 -0.3892 31 O1 2py -0.0011 0.0114 -0.0041 -0.0062 -0.0090 -0.0128 -0.0022 -0.0233 0.0011 32 O1 2py 0.0347 -0.0079 0.0247 0.0341 0.0499 0.0858 0.0148 0.1670 0.0028 33 O1 2py -0.5419 0.0678 0.0388 -0.2380 -0.4762 -0.5189 -0.1186 -0.9019 -0.0951 34 O1 3d2- 0.0205 0.0178 -0.0019 -0.0041 -0.0066 0.0169 0.0048 0.0119 0.0006 35 O1 3d1- 0.0043 -0.0027 0.0459 0.0123 0.0001 0.0016 -0.0099 -0.0026 -0.0005 36 O23 1s -0.1595 0.3924 0.0315 -0.1385 -0.3366 0.2095 0.0560 0.2039 0.0358 37 O23 1s -0.6198 1.6029 0.1011 -0.3839 -0.8722 0.8075 0.2481 0.7140 0.1389 38 O23 2px -0.0011 -0.0023 0.0056 0.0091 0.0161 0.0360 0.0098 0.0131 -0.0033 39 O23 2px 0.1294 -0.1147 -0.0273 -0.0856 -0.1441 -0.1929 -0.0518 -0.1932 -0.0143 40 O23 2px 0.1029 -2.6098 -0.0325 0.0650 0.1063 -0.9139 -0.2956 -1.2953 -0.2605 41 O23 2py -0.0144 0.0227 0.0000 0.0037 0.0110 0.0372 0.0137 -0.0235 -0.0032 42 O23 2py 0.1014 -0.3321 0.0100 -0.0734 -0.1646 -0.1620 -0.0621 0.0017 -0.0142 43 O23 2py 1.5447 -3.2050 -0.0209 -0.4383 -0.6478 -2.6353 -0.7504 -4.0709 -0.6954 44 O23 2pz 0.0022 0.0104 -0.0450 0.0548 -0.0301 0.0021 -0.0030 -0.0020 0.0082 45 O23 2pz -0.0221 -0.0346 0.2728 -0.4467 0.2149 -0.0452 0.1443 0.0295 -0.0840 46 O23 2pz -0.0778 0.3162 1.0716 1.4203 -0.3997 0.1246 -0.5043 0.1629 -2.7184 47 O23 3d2- -0.0221 -0.0074 0.0025 -0.0011 -0.0091 0.0076 0.0001 0.0191 0.0037 48 O23 3d1- -0.0093 0.0170 0.0097 -0.0029 0.0040 0.0023 -0.0163 0.0028 -0.0452 49 O23 3d0 -0.0226 0.0568 0.0085 -0.0102 -0.0267 -0.0007 -0.0004 -0.0045 0.0016 50 O23 3d1+ -0.0007 0.0106 -0.0455 -0.0161 0.0063 -0.0007 0.0031 0.0052 -0.0235 51 O23 3d2+ -0.0412 -0.0121 -0.0023 -0.0018 -0.0062 0.0157 0.0055 0.0035 0.0004 52 N12 1s -0.3056 0.4953 -0.1514 -0.1208 0.0016 0.0818 -0.0437 0.1538 -0.2472 53 N12 2px -0.4131 -0.2204 -0.3806 0.0214 0.0583 -0.0224 -0.0032 -0.0143 -0.0063 54 N12 2px 0.6868 0.5094 1.1724 -0.0362 -0.2338 0.0389 0.0744 -0.0433 0.0666 55 N12 2py 0.2262 0.1540 0.0146 -0.5116 -0.1854 0.0617 0.0261 0.0684 -0.1098 56 N12 2py -0.4547 -0.2060 -0.0950 1.0783 0.4020 -0.4048 0.0059 -0.5839 0.5256 57 N12 2pz -0.0726 0.1249 0.2760 0.5194 0.1731 0.0543 -0.0320 0.0766 -0.0491 58 N12 2pz 0.0925 -0.2477 -0.9067 -1.3327 -0.3137 -0.3290 0.2172 -0.5139 0.3606 59 N3 2py -0.2754 -0.0647 0.3465 -0.2527 -0.1544 0.0505 0.0212 0.0475 -0.0332 60 N3 2py 0.4998 0.0719 -1.0933 0.5376 0.4281 -0.2398 -0.0742 -0.2622 0.1660 61 N45 1s -0.2252 0.4420 0.1559 0.0659 -0.0441 0.0169 0.0645 0.0845 0.2526 62 N45 2px -0.4690 -0.2316 0.3202 0.0723 0.0674 -0.0246 -0.0128 -0.0198 -0.0040 63 N45 2px 0.7539 0.5585 -1.0189 -0.2652 -0.2657 0.1037 -0.0238 -0.0051 -0.0759 64 N45 2py 0.2821 0.1763 0.0110 0.1992 -0.4746 0.0518 -0.0066 0.0211 0.0889 65 N45 2py -0.5428 -0.2507 0.0451 -0.4313 1.0427 -0.2876 -0.1539 -0.3989 -0.5892 66 N45 2pz 0.0868 -0.0867 0.2680 0.2649 -0.4822 -0.0323 -0.0674 -0.0848 -0.0897 67 N45 2pz -0.1536 0.1554 -0.8769 -0.7508 1.0531 0.1681 0.3605 0.4935 0.5202 68 N6 2py -0.3110 -0.0401 -0.2778 0.0587 -0.3406 0.0514 0.0053 0.0295 0.0504 69 N6 2py 0.5787 -0.0134 0.9110 -0.0271 0.8352 -0.2408 -0.0507 -0.1963 -0.2351 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1134 2.3257 0.4590 0.9317 1.8298 3.6576 0.0627 0.0314 0.0624 0.0306 2px 2.0878 2.1913 0.0000 0.0000 1.5225 3.6268 0.6061 0.3500 0.5651 1.1399 2pz 2.2646 2.4350 0.0000 0.0000 1.6105 3.2585 1.2623 1.5739 1.1544 0.5748 3d0 1.9607 1.6679 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8107 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0495 1.1148 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0910 2.1748 0.0000 0.0000 1.9101 3.2316 1.8311 -0.0147 1.7343 -0.0174 3d2- 1.0361 1.1447 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1286 1.2024 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8664 15.0817 0.4590 0.9317 6.8952 13.8192 3.7622 1.9405 3.5162 1.7279 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16612899 0.00000000 -3.00051984 Total nuclear -0.00113384 0.00000000 0.99210614 Total 0.16499515 0.00000000 -2.00841370 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.26013887 0.00000000 1.74432764 -214.24472172 0.00000000 -453.45149997 Total nuclear 184.04612900 0.00000000 -0.00003812 184.03777158 0.00000000 456.83149419 Total -29.21400987 0.00000000 1.74428952 -30.20695014 0.00000000 3.37999422 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00976032) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.58797198 0.00000000 2.61649146 119.11109770 0.00000000 -239.69906967 Total nuclear -136.38850389 0.00000000 -0.00005718 -136.40104001 0.00000000 272.78954390 Total -15.80053191 0.00000000 2.61643428 -17.28994231 0.00000000 33.09047422 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000202 -0.00000294 -0.00000092 VJTIP 0.00000277 0.00000081 0.00000358 VJTIM 0.00000208 -0.00000188 0.00000020 ATVX -0.00000998 -0.00000236 -0.00001234 AIVX -0.00000682 -0.00000168 -0.00000851 VJAIP -0.00000518 0.00000144 -0.00000374 VJAIM -0.00000467 0.00000114 -0.00000353 BVATP -0.00000040 -0.00000026 -0.00000065 BVATM -0.00000017 -0.00000102 -0.00000119 BJATP 0.00000330 -0.00000076 0.00000254 BJATM 0.00000237 -0.00000059 0.00000177 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001469 -0.00000811 -0.00002280 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13904.2516425.57 Properties 651.21 709.35 Gradients 491.07 495.73 Total time38449.3448889.25 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09323850 -0.00002280 -0.00002027 -0.00732435 1 2 1 -0.09323850 -0.00002280 2 -0.00002027 -0.00732435 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09323850 2 -0.00002153 -0.00732435 Energies and eigenvectors: -305.09323850 -305.00732434 0.99999997 -0.00025066 0.00025066 0.99999997 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3010 u220du 2ud0 -0.108995 0.011880 3017 u220du d20u 0.123323 0.015209 3019 u220du dudu 0.220994 0.048838 3020 u220du uddu 0.158418 0.025096 3022 u220du d02u -0.117568 0.013822 3025 u220du u20d 0.061765 0.003815 3027 u220du duud 0.156670 0.024545 3028 u220du udud 0.071863 0.005164 3030 u220du uudd 0.081116 0.006580 3031 u220du u02d -0.058895 0.003469 3040 u220du 0ud2 0.104222 0.010862 3115 u2dudu 2ud0 0.086752 0.007526 3122 u2dudu d20u -0.098260 0.009655 3124 u2dudu dudu -0.176006 0.030978 3125 u2dudu uddu -0.126185 0.015923 3127 u2dudu d02u 0.093665 0.008773 3132 u2dudu duud -0.124797 0.015574 3133 u2dudu udud -0.057234 0.003276 3135 u2dudu uudd -0.064623 0.004176 3145 u2dudu 0ud2 -0.082980 0.006886 3299 u2uddu dudu 0.055143 0.003041 3395 u202du 2ud0 0.106776 0.011401 3402 u202du d20u -0.120897 0.014616 3404 u202du dudu -0.216611 0.046920 3405 u202du uddu -0.155284 0.024113 3407 u202du d02u 0.115258 0.013284 3410 u202du u20d -0.060558 0.003667 3412 u202du duud -0.153575 0.023585 3413 u202du udud -0.070437 0.004961 3415 u202du uudd -0.079525 0.006324 3416 u202du u02d 0.057744 0.003334 3425 u202du 0ud2 -0.102143 0.010433 4968 u220ud 2ud0 0.062920 0.003959 4969 u220uu 2dd0 -0.051734 0.002676 4978 u220ud d20u -0.071115 0.005057 4980 u220ud dudu -0.127450 0.016244 4981 u220ud uddu -0.091403 0.008355 4982 u220uu dddu -0.132662 0.017599 4984 u220ud d02u 0.067798 0.004597 4989 u220uu d20d -0.062107 0.003857 4991 u220ud duud -0.090373 0.008167 4993 u220uu ddud -0.057955 0.003359 4997 u220uu dudd -0.096795 0.009369 4998 u220uu uddd -0.074258 0.005514 5001 u220uu d02d 0.059203 0.003505 5013 u220ud 0ud2 -0.060164 0.003620 5121 u2duud 2ud0 -0.050229 0.002523 5131 u2duud d20u 0.056837 0.003230 5133 u2duud dudu 0.101809 0.010365 5134 u2duud uddu 0.073023 0.005332 5135 u2duuu dddu 0.105733 0.011180 5137 u2duud d02u -0.054176 0.002935 5144 u2duud duud 0.072204 0.005213 5150 u2duuu dudd 0.077108 0.005946 5151 u2duuu uddd 0.059180 0.003502 5529 u202ud 2ud0 -0.061639 0.003799 5530 u202uu 2dd0 0.050682 0.002569 5539 u202ud d20u 0.069718 0.004861 5541 u202ud dudu 0.124925 0.015606 5542 u202ud uddu 0.089596 0.008027 5543 u202uu dddu 0.130039 0.016910 5545 u202ud d02u -0.066467 0.004418 5550 u202uu d20d 0.060881 0.003706 5552 u202ud duud 0.088589 0.007848 5554 u202uu ddud 0.056805 0.003227 5558 u202uu dudd 0.094866 0.008999 5559 u202uu uddd 0.072793 0.005299 5562 u202uu d02d -0.058037 0.003368 5574 u202ud 0ud2 0.058964 0.003477 5937 u2uudd 2ud0 -0.072422 0.005245 5938 u2uudu 2dd0 0.059501 0.003540 5947 u2uudd d20u 0.081952 0.006716 5949 u2uudd dudu 0.146856 0.021567 5950 u2uudd uddu 0.105330 0.011094 5951 u2uudu dddu 0.152766 0.023338 5953 u2uudd d02u -0.078134 0.006105 5958 u2uudu d20d 0.071451 0.005105 5960 u2uudd duud 0.104118 0.010841 5962 u2uudu ddud 0.066599 0.004435 5965 u2uudd uudd 0.053946 0.002910 5966 u2uudu dudd 0.111400 0.012410 5967 u2uudu uddd 0.085405 0.007294 5970 u2uudu d02d -0.068115 0.004640 5982 u2uudd 0ud2 0.069271 0.004798 5983 u2uudu 0dd2 -0.056904 0.003238 11497 u2uuud dddu -0.118294 0.013993 11499 u2uuud d20d -0.055427 0.003072 11500 u2uuud ddud -0.051799 0.002683 11502 u2uuud dudd -0.086339 0.007454 11503 u2uuud uddd -0.066345 0.004402 11504 u2uuuu dddd -0.099898 0.009980 11506 u2uuud d02d 0.052841 0.002792 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.059682 0.003562 1676 u22020 2du0 -0.120393 0.014495 1680 u22020 2ud0 -0.055398 0.003069 1685 u22020 ud20 -0.063937 0.004088 1701 u22020 u20d 0.166876 0.027848 1705 u22020 udud 0.391281 0.153101 1706 u22020 02ud -0.050518 0.002552 1707 u22020 uudd 0.086590 0.007498 1708 u22020 u02d -0.158784 0.025212 1713 u22020 ud02 0.061490 0.003781 1716 u22020 0du2 0.114980 0.013220 1718 u22020 0ud2 0.052921 0.002801 1719 u22020 0022 -0.054136 0.002931 1829 u2du20 2du0 0.095725 0.009163 1838 u2du20 ud20 0.050793 0.002580 1854 u2du20 u20d -0.132854 0.017650 1858 u2du20 udud -0.311445 0.096998 1860 u2du20 uudd -0.068860 0.004742 1861 u2du20 u02d 0.126408 0.015979 1869 u2du20 0du2 -0.091496 0.008371 2113 u2ud20 udud 0.097839 0.009572 2234 u20220 2200 0.058359 0.003406 2237 u20220 2du0 0.117726 0.013859 2241 u20220 2ud0 0.054168 0.002934 2246 u20220 ud20 0.062497 0.003906 2262 u20220 u20d -0.163361 0.026687 2266 u20220 udud -0.383041 0.146720 2268 u20220 uudd -0.084764 0.007185 2269 u20220 u02d 0.155480 0.024174 2274 u20220 ud02 -0.060184 0.003622 2277 u20220 0du2 -0.112535 0.012664 2279 u20220 0ud2 -0.051793 0.002683 2280 u20220 0022 0.052998 0.002809 3009 u220du d2u0 0.109388 0.011966 3011 u220du u2d0 -0.063119 0.003984 3114 u2dudu d2u0 -0.087037 0.007575 3116 u2dudu u2d0 0.050223 0.002522 3394 u202du d2u0 -0.107125 0.011476 3396 u202du u2d0 0.061815 0.003821 4494 u2uu20 2dd0 0.088171 0.007774 4501 u2uu20 d20d 0.105959 0.011227 4502 u2uu20 ddud 0.240444 0.057813 4505 u2uu20 dudd 0.064567 0.004169 4506 u2uu20 uddd 0.204255 0.041720 4508 u2uu20 d02d -0.100819 0.010164 4512 u2uu20 0dd2 -0.084256 0.007099 4967 u220ud d2u0 -0.063000 0.003969 4971 u220uu d2d0 0.051510 0.002653 5120 u2duud d2u0 0.050308 0.002531 5528 u202ud d2u0 0.061743 0.003812 5532 u202uu d2d0 -0.050497 0.002550 5936 u2uudd d2u0 0.072618 0.005273 5940 u2uudu d2d0 -0.059311 0.003518 6979 u22002 udud -0.052144 0.002719 7540 u20202 udud 0.051475 0.002650 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409334.97 8184.0010766118.92 60 LUSCR2 22974.69 3672.00 796358.73 126.00 21520.12 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323576.84 17899.0011316086.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 3330.88 0.09 SIGMA1 39034 333.79 0.01 CNTRCT 780 2524.42 0.07 SBDIAG 2 12183.66 0.32 PCG 2 802.15 0.02 SIGMA 24 15652.24 0.41 DIADNS 52 813.79 0.02 TRDNS2O 2 445.24 0.01 MKTG3 2 837.08 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 38449.91 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Jan 9 02:55:58 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Thu Jan 9 02:55:58 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Wed Jan 8 22:45:05 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Wed Jan 8 22:45:05 CET 2003 Input File: yannick.temp_interpret.25838 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 22:45:05 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0377945198 H23 -2.4500297442 -4.2435686800 0.0377945198 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0377945198 O23 -1.4874033256 -2.5760744676 0.0377945198 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.037795 2.593000 0.000000 0.020000 4 H23 -2.450030 -4.243569 0.037795 -1.296500 -2.245600 0.020000 5 H23 -2.450030 4.243569 0.037795 -1.296500 2.245600 0.020000 6 O1 2.974618 0.000000 0.037795 1.574100 0.000000 0.020000 7 O23 -1.487403 -2.576074 0.037795 -0.787100 -1.363200 0.020000 8 O23 -1.487403 2.576074 0.037795 -0.787100 1.363200 0.020000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.428430 5.461385 0.000000 4 H23 5.428424 5.461379 8.487148 0.000000 5 H23 5.428424 5.461379 8.487148 8.487137 0.000000 6 O1 3.782277 3.829425 1.925442 6.887284 6.887284 0.000000 7 O23 3.782300 3.829448 6.887368 1.925406 6.887248 5.152261 8 O23 3.782300 3.829448 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.445381 9.548439 6.445430 5.734226 10 N12 4.157378 7.928509 6.445381 6.445430 9.548439 5.734226 11 N3 4.157432 7.928538 9.548503 6.445411 6.445411 7.937907 12 N45 7.928509 4.157378 6.501429 9.586361 6.501478 5.797153 13 N45 7.928509 4.157378 6.501429 6.501478 9.586361 5.797153 14 N6 7.928538 4.157432 9.586425 6.501459 6.501459 7.983484 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.937878 5.734314 0.000000 10 N12 5.734314 7.937878 5.847568 0.000000 11 N3 5.734225 5.734225 5.847684 5.847684 0.000000 12 N45 7.983454 5.797241 9.599808 11.240568 11.240628 0.000000 13 N45 5.797241 7.983454 11.240568 9.599808 11.240628 5.847568 14 N6 5.797153 5.797153 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.872602 2.890041 0.000000 4 H23 2.872598 2.890038 4.491206 0.000000 5 H23 2.872598 2.890038 4.491206 4.491200 0.000000 6 O1 2.001495 2.026444 1.018900 3.644594 3.644594 0.000000 7 O23 2.001507 2.026457 3.644639 1.018881 3.644575 2.726459 8 O23 2.001507 2.026457 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.410749 5.052817 3.410775 3.034422 10 N12 2.199990 4.195587 3.410749 3.410775 5.052817 3.034422 11 N3 2.200019 4.195602 5.052850 3.410765 3.410765 4.200560 12 N45 4.195587 2.199990 3.440408 5.072884 3.440434 3.067722 13 N45 4.195587 2.199990 3.440408 3.440434 5.072884 3.067722 14 N6 4.195602 2.200019 5.072918 3.440424 3.440424 4.224678 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.200544 3.034469 0.000000 10 N12 3.034469 4.200544 3.094400 0.000000 11 N3 3.034422 3.034422 3.094461 3.094461 0.000000 12 N45 4.224662 3.067768 5.080000 5.948253 5.948285 0.000000 13 N45 3.067768 4.224662 5.948253 5.080000 5.948285 3.094400 14 N6 3.067721 3.067721 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66443849 au Total Nuclear Potential Energy 375.66443849 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124993146 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 55.78 0.02 ONEEL_ 11 128.48 0.05 M1INT 336 0.17 0.00 DRV2EL 1 1993.14 0.72 SORT2 1 586.49 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2770.18 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1993.13 k2 3.01 Seward 2770.19 Communication 0.00 Elapsed times: 1 k4 2789.64 k2 3.07 Seward 7168.03 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Wed Jan 8 22:57:02 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Wed Jan 8 22:57:03 CET 2003 Input File: yannick.temp_interpret.26038 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 22:57:04 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 22:45:11 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.03779 4 H23 -2.45003 -4.24357 0.03779 5 O1 2.97462 0.00000 0.03779 6 O23 -1.48740 -2.57607 0.03779 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.03779 12 O23 -1.48740 2.57607 0.03779 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.664438 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 25 6 0 -303.56500987 0.00E+00 4 97 1 0.56E-01 -0.43E-02 0.92 0.00 SX NO 17.78 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56463574 0.37E-03 4 97 1 -0.42E-01 0.23E-02 0.91 0.30 SX NO 10.33 3 21 5 0 -303.56515199 -0.52E-03 4 97 1 -0.10E-01 -0.91E-03 0.91 1.22 QN YES 7.53 4 1 5 0 -303.56518933 -0.37E-04 6 102 1 0.72E-03 -0.33E-03 0.91 1.02 QN YES 5.73 5 33 5 0 -303.56519492 -0.56E-05 4 97 1 0.61E-03 0.13E-02 0.91 1.04 QN YES 8.61 6 31 5 0 -303.56519636 -0.14E-05 3 97 1 -0.39E-03 -0.43E-03 0.91 1.03 QN YES 8.43 7 22 4 0 -303.56519658 -0.22E-06 3 97 1 -0.14E-03 0.67E-03 0.91 1.27 QN YES 7.62 8 41 4 0 -303.56519669 -0.11E-06 3 97 1 0.15E-03 -0.26E-03 0.91 1.03 QN YES 9.34 9 6 4 0 -303.56519671 -0.20E-07 3 80 1 -0.31E-04 0.27E-03 0.91 1.10 QN YES 6.17 10 33 4 0 -303.56519672 -0.80E-08 16 23 1 0.16E-04 0.24E-03 0.91 1.40 QN YES 8.60 11 27 4 0 -303.56519672 -0.37E-08 3 97 1 -0.22E-04 0.11E-03 0.91 1.24 QN YES 8.07 12 21 3 0 -303.56519672 -0.94E-09 3 97 1 -0.12E-04 -0.73E-04 0.91 1.36 QN YES 7.52 13 31 3 0 -303.56519672 -0.46E-09 16 18 1 -0.38E-05 0.29E-04 0.91 1.27 QN YES 8.42 14 12 3 0 -303.56519672 -0.17E-09 3 97 1 0.41E-05 0.21E-04 0.91 1.60 QN YES 6.71 15 10 3 0 -303.56519672 -0.15E-09 3 97 1 0.49E-05 0.15E-04 0.91 1.63 QN YES 6.52 16 9 3 0 -303.56519672 -0.17E-09 15 18 1 0.32E-05 -0.29E-04 0.91 2.01 QN YES 6.43 17 9 3 0 -303.56519672 -0.29E-09 5 37 2 -0.34E-05 -0.45E-04 0.91 1.92 QN YES 6.44 18 8 3 0 -303.56519672 -0.39E-09 3 97 1 -0.73E-05 0.54E-04 0.91 1.92 QN YES 6.35 19 8 3 0 -303.56519672 -0.42E-09 3 97 1 -0.80E-05 0.36E-04 0.91 1.69 QN YES 6.34 20 7 3 0 -303.56519672 -0.27E-09 3 97 1 -0.42E-05 0.18E-04 0.91 1.47 QN YES 6.25 21 5 3 0 -303.56519672 -0.10E-09 16 21 1 -0.12E-05 -0.89E-05 0.91 1.39 QN YES 6.07 Convergence after 21 iterations 22 2 3 0 -303.56519672 -0.36E-10 3 97 1 0.13E-05 -0.89E-05 0.91 1.39 QN YES 5.79 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.620366 conf/sym 111111 2222 Coeff Weight 3010 u220du 2ud0 -0.10732 0.01152 3017 u220du d20u 0.12417 0.01542 3019 u220du dudu 0.22123 0.04894 3020 u220du uddu 0.15910 0.02531 3022 u220du d02u -0.11836 0.01401 3025 u220du u20d 0.06247 0.00390 3027 u220du duud 0.15725 0.02473 3028 u220du udud 0.07204 0.00519 3030 u220du uudd 0.08195 0.00672 3031 u220du u02d -0.05956 0.00355 3040 u220du 0ud2 0.10264 0.01053 3115 u2dudu 2ud0 0.08532 0.00728 3122 u2dudu d20u -0.09882 0.00977 3124 u2dudu dudu -0.17599 0.03097 3125 u2dudu uddu -0.12658 0.01602 3127 u2dudu d02u 0.09419 0.00887 3132 u2dudu duud -0.12512 0.01566 3133 u2dudu udud -0.05731 0.00328 3135 u2dudu uudd -0.06521 0.00425 3145 u2dudu 0ud2 -0.08162 0.00666 3299 u2uddu dudu 0.05546 0.00308 3395 u202du 2ud0 0.10511 0.01105 3402 u202du d20u -0.12170 0.01481 3404 u202du dudu -0.21680 0.04700 3405 u202du uddu -0.15592 0.02431 3407 u202du d02u 0.11601 0.01346 3410 u202du u20d -0.06124 0.00375 3412 u202du duud -0.15412 0.02375 3413 u202du udud -0.07060 0.00498 3415 u202du uudd -0.08033 0.00645 3416 u202du u02d 0.05838 0.00341 3425 u202du 0ud2 -0.10057 0.01011 4968 u220ud 2ud0 0.06196 0.00384 4969 u220uu 2dd0 -0.05104 0.00261 4978 u220ud d20u -0.07161 0.00513 4980 u220ud dudu -0.12759 0.01628 4981 u220ud uddu -0.09180 0.00843 4982 u220uu dddu -0.13301 0.01769 4984 u220ud d02u 0.06826 0.00466 4989 u220uu d20d -0.06242 0.00390 4991 u220ud duud -0.09071 0.00823 4993 u220uu ddud -0.05802 0.00337 4997 u220uu dudd -0.09655 0.00932 4998 u220uu uddd -0.07484 0.00560 5001 u220uu d02d 0.05949 0.00354 5013 u220ud 0ud2 -0.05925 0.00351 5131 u2duud d20u 0.05716 0.00327 5133 u2duud dudu 0.10180 0.01036 5134 u2duud uddu 0.07325 0.00537 5135 u2duuu dddu 0.10590 0.01121 5137 u2duud d02u -0.05448 0.00297 5144 u2duud duud 0.07239 0.00524 5150 u2duuu dudd 0.07683 0.00590 5151 u2duuu uddd 0.05958 0.00355 5529 u202ud 2ud0 -0.06068 0.00368 5539 u202ud d20u 0.07018 0.00493 5541 u202ud dudu 0.12504 0.01563 5542 u202ud uddu 0.08997 0.00809 5543 u202uu dddu 0.13036 0.01699 5545 u202ud d02u -0.06690 0.00448 5550 u202uu d20d 0.06118 0.00374 5552 u202ud duud 0.08890 0.00790 5554 u202uu ddud 0.05686 0.00323 5558 u202uu dudd 0.09461 0.00895 5559 u202uu uddd 0.07335 0.00538 5562 u202uu d02d -0.05831 0.00340 5574 u202ud 0ud2 0.05806 0.00337 5937 u2uudd 2ud0 -0.07129 0.00508 5938 u2uudu 2dd0 0.05869 0.00344 5947 u2uudd d20u 0.08250 0.00681 5949 u2uudd dudu 0.14698 0.02160 5950 u2uudd uddu 0.10576 0.01119 5951 u2uudu dddu 0.15314 0.02345 5953 u2uudd d02u -0.07864 0.00618 5958 u2uudu d20d 0.07180 0.00515 5960 u2uudd duud 0.10448 0.01092 5962 u2uudu ddud 0.06666 0.00444 5965 u2uudd uudd 0.05449 0.00297 5966 u2uudu dudd 0.11110 0.01234 5967 u2uudu uddd 0.08606 0.00741 5970 u2uudu d02d -0.06843 0.00468 5982 u2uudd 0ud2 0.06820 0.00465 5983 u2uudu 0dd2 -0.05613 0.00315 11497 u2uuud dddu -0.11859 0.01406 11499 u2uuud d20d -0.05570 0.00310 11500 u2uuud ddud -0.05185 0.00269 11502 u2uuud dudd -0.08611 0.00741 11503 u2uuud uddd -0.06685 0.00447 11504 u2uuuu dddd -0.09990 0.00998 11506 u2uuud d02d 0.05309 0.00282 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.510028 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.05908 0.00349 1676 u22020 2du0 -0.11862 0.01407 1680 u22020 2ud0 -0.05440 0.00296 1685 u22020 ud20 -0.06345 0.00403 1701 u22020 u20d 0.16819 0.02829 1705 u22020 udud 0.39257 0.15411 1707 u22020 uudd 0.08655 0.00749 1708 u22020 u02d -0.16000 0.02560 1713 u22020 ud02 0.06103 0.00372 1716 u22020 0du2 0.11331 0.01284 1718 u22020 0ud2 0.05197 0.00270 1719 u22020 0022 -0.05358 0.00287 1829 u2du20 2du0 0.09421 0.00888 1838 u2du20 ud20 0.05035 0.00254 1854 u2du20 u20d -0.13375 0.01789 1858 u2du20 udud -0.31211 0.09741 1860 u2du20 uudd -0.06875 0.00473 1861 u2du20 u02d 0.12724 0.01619 1869 u2du20 0du2 -0.09006 0.00811 2113 u2ud20 udud 0.09862 0.00973 2234 u20220 2200 0.05775 0.00334 2237 u20220 2du0 0.11597 0.01345 2241 u20220 2ud0 0.05318 0.00283 2246 u20220 ud20 0.06201 0.00384 2262 u20220 u20d -0.16461 0.02710 2266 u20220 udud -0.38421 0.14762 2268 u20220 uudd -0.08471 0.00718 2269 u20220 u02d 0.15664 0.02454 2274 u20220 ud02 -0.05972 0.00357 2277 u20220 0du2 -0.11087 0.01229 2279 u20220 0ud2 -0.05085 0.00259 2280 u20220 0022 0.05245 0.00275 3009 u220du d2u0 0.10959 0.01201 3011 u220du u2d0 -0.06324 0.00400 3114 u2dudu d2u0 -0.08710 0.00759 3116 u2dudu u2d0 0.05026 0.00253 3394 u202du d2u0 -0.10730 0.01151 3396 u202du u2d0 0.06192 0.00383 4494 u2uu20 2dd0 0.08696 0.00756 4501 u2uu20 d20d 0.10647 0.01133 4502 u2uu20 ddud 0.24053 0.05785 4505 u2uu20 dudd 0.06411 0.00411 4506 u2uu20 uddd 0.20522 0.04211 4508 u2uu20 d02d -0.10128 0.01026 4512 u2uu20 0dd2 -0.08311 0.00691 4967 u220ud d2u0 -0.06312 0.00398 4971 u220uu d2d0 0.05161 0.00266 5120 u2duud d2u0 0.05035 0.00253 5528 u202ud d2u0 0.06185 0.00383 5532 u202uu d2d0 -0.05059 0.00256 5936 u2uudd d2u0 0.07274 0.00529 5940 u2uudu d2d0 -0.05941 0.00353 6979 u22002 udud -0.05228 0.00273 7540 u20202 udud 0.05159 0.00266 Natural orbitals and occupation numbers for root 1 sym 1: 0.986385 1.999990 1.021822 0.978179 1.000000 1.013624 sym 2: 1.010389 1.020619 0.979381 0.989611 Natural orbitals and occupation numbers for root 2 sym 1: 1.000013 1.985226 1.016321 0.989540 1.863136 0.145679 sym 2: 1.001729 1.095979 0.997001 0.905376 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56519672 RASSCF energy for state 2 -303.51002752 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.732E-05 Max non-diagonal density matrix element -0.893E-05 Maximum BLB matrix element 0.126E-05 (orbital pair 3, 97 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.62036593 a.u. root number 2 E = -303.51002752 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8192 -4.5283 -3.2506 -3.2468 -2.9697 -2.9686 -1.5540 -1.5327 -0.9737 -0.8938 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0006 0.0186 0.0037 -0.0319 -0.0214 2 FE1 1s 0.0009 0.7578 -0.0005 -0.0002 0.0011 -0.0023 0.0391 0.0076 -0.0673 -0.0471 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0027 0.0277 0.0058 -0.0555 -0.0316 4 FE1 1s 0.0020 0.0258 0.0085 0.0008 0.0017 -0.0068 -0.0634 -0.0146 0.0651 -0.0054 5 FE1 1s -0.0078 -0.0160 0.0326 0.0131 -0.0015 0.0047 0.0110 0.0186 -0.0803 0.0836 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0001 -0.0016 0.0037 0.0016 0.0057 -0.0443 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1064 -0.0311 0.0009 -0.0046 -0.0004 -0.0055 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.7036 -0.2059 0.0065 -0.0322 -0.0028 -0.0386 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3811 -0.1109 0.0024 -0.0115 -0.0018 -0.0186 10 FE1 2px -0.0025 0.0002 0.0008 -0.0038 -0.0060 -0.0018 -0.0042 0.0214 0.0028 0.0323 11 FE1 2px 0.0008 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0069 -0.0010 -0.0012 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0308 -0.1055 -0.0051 -0.0010 0.0074 0.0017 13 FE1 2pz -0.0001 -0.0007 -0.0051 -0.0018 0.2038 -0.6987 -0.0351 -0.0070 0.0524 0.0117 14 FE1 2pz -0.0001 0.0003 -0.0030 -0.0010 0.1130 -0.3853 -0.0146 -0.0027 0.0225 -0.0028 15 FE1 2pz 0.0000 -0.0050 -0.0127 -0.0032 0.0006 -0.0018 0.0147 0.0028 -0.0079 0.0910 16 FE1 2pz 0.0011 0.0034 -0.0098 -0.0036 -0.0002 0.0024 -0.0066 -0.0051 0.0215 0.0541 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0007 0.0015 -0.0079 0.0017 0.1328 0.0057 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0010 0.0003 -0.0004 -0.0022 0.0009 0.0542 -0.0050 19 FE1 3d0 0.0016 0.0025 -0.0011 -0.0010 0.0023 -0.0070 0.0011 -0.0031 0.0174 -0.1123 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0001 0.0030 -0.0131 -0.0103 -0.0331 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0023 -0.0107 -0.0042 -0.0160 22 FE1 3d1+ 0.0038 0.0000 -0.0005 0.0008 -0.0001 -0.0002 0.0005 -0.0051 -0.0005 -0.0227 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0000 -0.0022 0.0100 0.0018 0.0153 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0004 -0.0001 -0.0012 0.0078 0.0003 0.0074 25 FE1 3d2+ 0.0033 -0.0001 0.0000 -0.0024 -0.0007 0.0002 -0.0002 -0.0022 -0.0008 -0.0146 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0012 -0.0024 -0.0005 -0.0001 -0.0003 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0019 -0.0001 0.0006 0.0000 0.0009 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0008 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0015 0.0006 0.0002 -0.0006 0.0207 0.0043 -0.0494 0.0388 31 FE2 1s 0.7787 -0.0012 0.0023 0.0011 0.0000 -0.0002 0.0447 0.0095 -0.1082 0.0818 32 FE2 1s 0.5027 -0.0003 0.0041 0.0013 0.0013 -0.0041 0.0317 0.0068 -0.0865 0.0825 33 FE2 1s 0.0095 -0.0017 -0.0084 -0.0021 -0.0038 0.0115 -0.1010 -0.0210 0.1935 -0.0774 34 FE2 1s 0.0030 0.0082 -0.0354 -0.0130 0.0017 -0.0044 0.0066 -0.0148 0.0155 -0.0643 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0014 0.0000 0.0007 -0.0013 -0.0012 0.0081 0.0253 36 FE2 2px 0.0000 0.0000 0.0353 -0.1070 0.0001 0.0000 0.0008 -0.0043 -0.0002 -0.0055 37 FE2 2px -0.0002 0.0000 0.2348 -0.7116 0.0009 0.0003 0.0059 -0.0301 -0.0013 -0.0393 38 FE2 2px 0.0006 0.0000 0.1196 -0.3627 0.0006 0.0002 0.0020 -0.0089 -0.0013 -0.0179 39 FE2 2px 0.0020 -0.0001 0.0002 0.0027 -0.0001 -0.0002 -0.0054 0.0244 0.0018 0.0401 40 FE2 2px -0.0051 0.0001 -0.0013 0.0005 -0.0002 -0.0001 -0.0039 0.0130 0.0067 0.0624 41 FE2 2pz -0.0003 0.0000 0.1067 0.0352 0.0004 -0.0013 0.0049 0.0010 -0.0071 -0.0052 42 FE2 2pz -0.0019 0.0003 0.7097 0.2342 0.0026 -0.0086 0.0346 0.0068 -0.0513 -0.0371 43 FE2 2pz -0.0020 0.0000 0.3652 0.1206 0.0013 -0.0043 0.0105 0.0022 -0.0084 -0.0375 44 FE2 2pz 0.0001 -0.0027 -0.0144 -0.0041 -0.0031 0.0096 -0.0396 -0.0092 0.0277 0.1868 45 FE2 2pz 0.0006 0.0021 -0.0102 -0.0039 0.0005 -0.0015 -0.0001 -0.0029 -0.0234 0.1052 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0001 0.0001 -0.0001 -0.0019 0.0001 0.0290 0.0158 47 FE2 3d0 0.0017 -0.0002 -0.0024 -0.0009 -0.0014 0.0044 -0.0032 -0.0009 0.0198 0.0078 48 FE2 3d0 -0.0074 -0.0018 -0.0040 0.0029 -0.0011 0.0031 0.0019 0.0050 -0.0181 0.1124 49 FE2 3d1+ 0.0076 -0.0001 -0.0001 0.0030 0.0000 0.0000 0.0007 0.0078 -0.0027 0.0233 50 FE2 3d1+ 0.0045 -0.0001 -0.0004 0.0020 -0.0004 -0.0002 0.0003 0.0068 -0.0024 0.0004 51 FE2 3d1+ 0.0064 -0.0002 -0.0007 0.0030 0.0004 0.0002 0.0029 -0.0132 -0.0046 -0.0396 52 FE2 3d2+ 0.0072 -0.0001 0.0004 0.0013 0.0003 0.0001 0.0011 0.0042 -0.0049 -0.0063 53 FE2 3d2+ 0.0041 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0007 0.0032 -0.0032 -0.0107 54 FE2 3d2+ 0.0016 0.0001 -0.0001 0.0014 -0.0006 -0.0002 0.0008 0.0011 0.0018 -0.0115 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0004 0.0000 0.0001 0.0007 0.0001 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0035 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0013 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0006 58 FE2 4f3+ -0.0001 0.0000 -0.0009 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0000 59 H1 1s -0.0018 0.0001 -0.0004 -0.0001 0.0000 0.0002 -0.0817 0.0867 -0.1240 -0.1378 60 H1 1s -0.0027 -0.0008 0.0005 0.0012 0.0005 0.0000 -0.0040 0.0158 -0.0454 -0.0464 61 H23 1s 0.0022 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1023 -0.1219 -0.2347 0.0900 62 H23 1s 0.0026 -0.0018 0.0024 -0.0002 0.0000 -0.0006 0.0003 -0.0159 -0.0897 -0.0039 63 O1 1s -0.0025 -0.0006 -0.0026 0.0015 0.0041 -0.0018 0.3142 -0.3018 -0.0073 -0.0484 64 O1 1s 0.0014 -0.0007 0.0053 -0.0027 -0.0043 0.0007 -0.3689 0.3625 0.0155 0.0949 65 O1 2px -0.0055 -0.0004 -0.0033 0.0012 0.0035 -0.0016 -0.0238 0.0430 -0.2677 -0.2991 66 O1 2px -0.0045 0.0006 -0.0034 -0.0007 0.0022 -0.0019 -0.0098 0.0179 -0.2158 -0.2514 67 O1 2px 0.0014 0.0018 -0.0001 -0.0007 0.0002 0.0009 -0.0225 0.0077 -0.0177 -0.0627 68 O1 2pz -0.0110 0.0007 -0.0034 0.0006 -0.0036 0.0009 -0.0063 0.0230 -0.0035 0.1634 69 O1 2pz -0.0078 -0.0002 -0.0034 0.0013 -0.0032 0.0006 -0.0049 0.0156 0.0009 0.1295 70 O1 2pz -0.0019 0.0018 -0.0043 -0.0002 0.0016 -0.0031 -0.0029 0.0100 0.0360 -0.0741 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0004 0.0038 -0.0041 0.0057 0.0061 72 O1 3d1+ 0.0003 -0.0003 0.0013 -0.0008 0.0015 -0.0006 -0.0006 0.0006 0.0023 0.0009 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0008 0.0007 -0.0127 0.0124 -0.0069 -0.0081 74 O23 1s 0.0011 -0.0012 -0.0024 -0.0029 -0.0015 -0.0065 0.4222 0.4466 -0.0080 0.0093 75 O23 1s -0.0001 -0.0011 0.0055 0.0066 0.0033 0.0045 -0.4922 -0.5318 0.0214 -0.0441 76 O23 2px -0.0014 0.0006 0.0016 0.0010 -0.0002 0.0026 0.0059 0.0276 0.2570 0.0020 77 O23 2px -0.0001 -0.0005 0.0031 -0.0007 -0.0014 0.0017 0.0010 0.0086 0.2051 -0.0197 78 O23 2px 0.0063 -0.0020 0.0014 -0.0021 0.0013 -0.0005 0.0172 0.0024 0.0121 -0.0799 79 O23 2py -0.0040 0.0010 0.0024 0.0032 0.0016 0.0051 0.0130 0.0387 0.4337 -0.2126 80 O23 2py -0.0016 -0.0007 0.0038 0.0022 0.0017 0.0037 0.0028 0.0157 0.3485 -0.1900 81 O23 2py -0.0017 -0.0035 0.0017 0.0003 0.0005 -0.0015 0.0311 0.0213 0.0198 -0.0360 82 O23 2pz 0.0070 0.0007 -0.0015 -0.0021 0.0019 0.0045 0.0104 -0.0157 -0.0448 0.1365 83 O23 2pz 0.0054 -0.0008 -0.0019 -0.0037 0.0021 0.0037 0.0078 -0.0087 -0.0277 0.1186 84 O23 2pz 0.0120 0.0031 -0.0077 -0.0067 0.0011 -0.0062 0.0057 -0.0236 0.0571 -0.3032 85 O23 3d2- 0.0005 0.0003 0.0011 0.0003 -0.0004 0.0013 -0.0147 -0.0155 -0.0109 0.0061 86 O23 3d1- -0.0007 0.0005 -0.0011 -0.0017 0.0009 0.0019 0.0008 0.0009 -0.0035 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0002 0.0006 -0.0005 0.0047 0.0056 0.0106 -0.0064 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0002 -0.0002 0.0009 0.0002 0.0002 -0.0022 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0010 0.0084 0.0096 0.0068 -0.0017 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0015 -0.0009 0.0067 0.0134 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0003 0.0014 0.0022 0.0019 -0.0151 -0.0331 92 N12 2px -0.0011 -0.0005 -0.0009 0.0001 0.0018 0.0014 0.0034 -0.0043 -0.0089 -0.0484 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0008 0.0026 0.0041 0.0018 -0.0264 -0.0597 94 N12 2py 0.0009 -0.0006 -0.0016 -0.0014 0.0007 0.0013 0.0029 0.0019 -0.0125 -0.0770 95 N12 2pz -0.0005 0.0001 -0.0001 -0.0001 0.0007 0.0019 0.0037 0.0016 -0.0198 -0.0501 96 N12 2pz -0.0012 -0.0012 0.0008 -0.0001 0.0000 0.0045 0.0013 0.0029 -0.0217 -0.0420 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0058 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0006 -0.0018 0.0001 0.0079 0.0162 99 N3 2px -0.0004 -0.0015 0.0009 0.0000 -0.0006 0.0014 -0.0004 -0.0001 -0.0021 0.0193 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0032 -0.0001 -0.0121 -0.0298 101 N3 2pz 0.0012 -0.0015 0.0003 0.0004 -0.0036 0.0017 0.0037 -0.0008 -0.0147 -0.0343 102 N45 1s -0.0002 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0035 0.0033 0.0230 -0.0444 103 N45 2px 0.0044 -0.0001 0.0013 0.0017 0.0001 0.0000 0.0068 -0.0090 -0.0540 0.1085 104 N45 2px 0.0042 -0.0003 0.0023 0.0038 0.0007 0.0006 0.0101 -0.0225 -0.0483 0.0613 105 N45 2py 0.0075 -0.0001 0.0023 0.0031 0.0002 0.0000 0.0120 -0.0168 -0.0934 0.1855 106 N45 2py 0.0030 -0.0002 0.0033 0.0045 -0.0004 0.0006 0.0109 -0.0114 -0.0716 0.1530 107 N45 2pz -0.0061 0.0001 -0.0018 -0.0026 -0.0002 0.0000 -0.0105 0.0137 0.0767 -0.1484 108 N45 2pz -0.0084 0.0003 -0.0035 -0.0014 -0.0002 -0.0003 -0.0006 0.0185 0.0733 -0.1670 109 N6 1s 0.0025 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0044 0.0088 -0.0470 110 N6 2px 0.0089 -0.0002 -0.0012 0.0026 0.0002 0.0002 0.0041 -0.0227 0.0406 -0.2336 111 N6 2px 0.0114 -0.0001 -0.0015 0.0024 0.0003 -0.0002 0.0056 -0.0276 0.0289 -0.2302 112 N6 2pz 0.0063 -0.0001 -0.0008 0.0019 0.0002 0.0001 0.0027 -0.0164 0.0286 -0.1650 113 N6 2pz 0.0067 -0.0001 -0.0016 0.0028 0.0003 0.0001 0.0070 -0.0173 0.0261 -0.1817 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8851 -0.8122 -0.8026 -0.7705 -0.7576 -0.7271 -0.7146 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9908 1.0140 1 FE1 1s -0.0234 -0.0409 0.0113 0.0020 0.0121 -0.0046 0.0040 -0.0003 -0.0015 0.0003 2 FE1 1s -0.0510 -0.0775 0.0219 0.0032 0.0213 -0.0088 0.0061 -0.0005 -0.0031 0.0016 3 FE1 1s -0.0358 -0.1065 0.0270 0.0086 0.0423 -0.0213 0.0110 -0.0012 -0.0028 -0.0042 4 FE1 1s -0.0023 0.0627 0.0094 0.0296 0.0648 0.1844 0.1006 0.0069 0.0044 0.0179 5 FE1 1s 0.0202 -0.1407 -0.1170 -0.1287 -0.2938 -0.3856 -0.2008 -0.0178 0.0416 -0.0011 6 FE1 1s -0.0486 0.0022 -0.0044 -0.0017 0.0307 0.0038 0.0649 -0.0037 0.0019 -0.0014 7 FE1 2px 0.0055 -0.0023 -0.0050 0.0058 -0.0005 0.0042 -0.0037 -0.0002 -0.0018 -0.0006 8 FE1 2px 0.0388 -0.0166 -0.0355 0.0413 -0.0039 0.0299 -0.0261 -0.0013 -0.0126 -0.0046 9 FE1 2px 0.0171 -0.0102 -0.0106 0.0263 0.0052 0.0287 -0.0322 0.0026 -0.0063 0.0045 10 FE1 2px -0.0320 0.0182 0.0378 -0.0025 0.0042 -0.0166 0.0042 0.0035 0.0694 0.0107 11 FE1 2px 0.0174 0.0465 0.0269 -0.1113 -0.0332 -0.1237 0.1464 -0.0171 -0.0375 -0.0253 12 FE1 2pz 0.0019 -0.0034 0.0012 0.0027 0.0071 0.0027 0.0043 0.0000 0.0001 0.0002 13 FE1 2pz 0.0135 -0.0238 0.0088 0.0188 0.0504 0.0194 0.0304 0.0002 0.0009 0.0016 14 FE1 2pz -0.0038 -0.0335 0.0121 0.0188 0.0547 0.0241 0.0383 0.0001 0.0015 0.0013 15 FE1 2pz 0.1011 0.0534 -0.0340 -0.0693 -0.2079 -0.1753 -0.1872 -0.0012 -0.0091 -0.0287 16 FE1 2pz 0.0746 0.1196 -0.0070 0.0036 -0.0909 0.0327 -0.1232 0.0095 -0.0101 -0.0015 17 FE1 3d0 -0.0266 -0.2138 0.0897 -0.1790 -0.5034 0.5209 0.2321 -0.0080 0.0296 0.0695 18 FE1 3d0 -0.0179 -0.0818 0.0341 -0.0716 -0.1971 0.2136 0.1033 -0.0041 0.0125 0.0282 19 FE1 3d0 -0.1045 0.0586 0.0259 0.0664 0.0855 0.2094 0.0679 0.0093 -0.0015 0.0218 20 FE1 3d1+ 0.0369 0.0124 -0.0338 0.0044 0.0259 -0.0635 0.0173 -0.1751 -0.0089 0.5672 21 FE1 3d1+ 0.0189 0.0090 -0.0209 -0.0123 0.0023 -0.0507 0.0389 -0.0616 -0.0114 0.1827 22 FE1 3d1+ 0.0250 0.0051 0.0138 -0.1452 -0.0115 -0.1303 0.1796 -0.0396 -0.0833 -0.0603 23 FE1 3d2+ -0.0174 0.0055 0.0388 0.0346 -0.0108 0.0093 -0.0168 -0.8611 0.0189 -0.1266 24 FE1 3d2+ -0.0083 0.0014 0.0235 0.0383 -0.0075 0.0178 -0.0258 -0.2621 0.0173 -0.0344 25 FE1 3d2+ 0.0028 -0.0044 0.0782 -0.0184 0.0388 0.0231 -0.0284 0.0126 -0.0573 0.0249 26 FE1 4f0 0.0004 0.0009 -0.0002 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0011 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0009 -0.0001 -0.0015 -0.0010 0.0003 0.0008 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0005 0.0000 0.0003 0.0009 0.0008 0.0010 -0.0001 0.0001 0.0001 30 FE2 1s 0.0354 0.0016 0.0011 0.0017 0.0046 0.0110 0.0099 0.0000 0.0197 0.0020 31 FE2 1s 0.0740 0.0100 0.0000 0.0038 0.0086 0.0235 0.0204 0.0000 0.0373 0.0040 32 FE2 1s 0.0772 -0.0186 0.0118 0.0039 0.0164 0.0261 0.0270 0.0000 0.0238 0.0042 33 FE2 1s -0.0669 -0.1318 -0.0055 -0.0547 -0.1085 -0.1989 -0.1473 -0.0033 -0.0133 -0.0302 34 FE2 1s -0.0018 0.2015 0.1068 0.1392 0.2776 0.3996 0.1847 0.0189 -0.0385 0.0059 35 FE2 1s 0.0304 0.0268 -0.0046 -0.0080 -0.0416 -0.0109 -0.0638 0.0026 -0.0039 -0.0002 36 FE2 2px 0.0053 0.0031 0.0113 -0.0017 0.0005 -0.0002 -0.0006 0.0006 0.0020 -0.0001 37 FE2 2px 0.0381 0.0222 0.0815 -0.0124 0.0037 -0.0016 -0.0041 0.0041 0.0149 -0.0004 38 FE2 2px 0.0191 0.0109 0.0401 -0.0082 0.0052 0.0057 -0.0074 0.0020 -0.0163 0.0005 39 FE2 2px -0.0352 -0.0378 -0.1352 -0.0187 -0.0124 -0.0259 0.0430 -0.0244 -0.0619 -0.0175 40 FE2 2px -0.0743 -0.0445 -0.1526 0.0852 -0.0284 -0.0004 -0.0052 0.0033 0.1572 -0.0028 41 FE2 2pz -0.0056 0.0084 -0.0018 0.0011 0.0018 0.0028 0.0023 0.0000 0.0008 -0.0002 42 FE2 2pz -0.0401 0.0604 -0.0133 0.0082 0.0132 0.0204 0.0169 0.0001 0.0055 -0.0017 43 FE2 2pz -0.0389 0.0386 -0.0090 0.0059 0.0102 0.0198 0.0179 -0.0003 0.0022 0.0025 44 FE2 2pz 0.2033 -0.1645 0.0338 -0.0535 -0.1255 -0.1685 -0.1445 0.0004 -0.0119 -0.0275 45 FE2 2pz 0.1147 -0.0358 0.0314 -0.0038 0.0097 0.0185 -0.0328 0.0032 -0.0069 -0.0021 46 FE2 3d0 0.0134 0.0215 -0.0007 0.0049 0.0097 0.0504 0.0405 0.0048 0.0059 -0.3593 47 FE2 3d0 0.0103 0.0174 -0.0023 0.0004 -0.0042 0.0158 0.0071 0.0013 0.0014 -0.0907 48 FE2 3d0 0.1024 0.0065 -0.0382 -0.0222 -0.1379 -0.0972 -0.0423 -0.0005 0.0224 -0.0102 49 FE2 3d1+ -0.0134 0.0046 0.0030 -0.0229 0.0138 0.0181 -0.0090 -0.0232 -0.1798 0.2590 50 FE2 3d1+ 0.0045 0.0113 0.0284 -0.0284 0.0129 0.0133 -0.0091 -0.0093 -0.1276 0.0652 51 FE2 3d1+ 0.0564 0.0214 0.1072 -0.1178 0.0195 -0.0366 0.0410 -0.0173 -0.1708 -0.0256 52 FE2 3d2+ 0.0147 -0.0012 -0.0060 0.0461 -0.0240 -0.0123 0.0274 -0.0157 -0.1313 -0.5174 53 FE2 3d2+ 0.0193 0.0047 0.0167 0.0208 -0.0136 -0.0087 0.0199 -0.0056 -0.0901 -0.1235 54 FE2 3d2+ -0.0039 0.0136 -0.0032 0.0699 0.0057 0.0763 -0.0740 0.0126 -0.0525 0.0379 55 FE2 4f0 0.0003 0.0014 0.0004 -0.0001 0.0000 0.0020 0.0013 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0002 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0021 -0.0010 -0.0006 0.0010 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0002 -0.0003 -0.0005 -0.0012 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.0947 -0.0038 -0.0200 -0.0434 -0.0128 0.0356 -0.0065 -0.0037 0.0602 -0.0166 60 H1 1s 0.0075 0.0232 -0.0672 -0.0423 -0.0347 -0.0273 0.0535 -0.0121 0.0720 -0.0284 61 H23 1s -0.1642 0.0170 0.0216 0.0136 -0.0708 0.0236 0.0258 0.0035 -0.0546 0.0073 62 H23 1s -0.0688 0.0713 0.0405 0.0234 -0.0468 0.0598 -0.0649 0.0123 -0.0677 0.0273 63 O1 1s 0.0222 0.0041 -0.0324 -0.0306 -0.0130 0.0028 -0.0006 -0.0168 0.0527 -0.0302 64 O1 1s -0.0582 0.0028 0.0166 0.0574 0.0022 -0.0675 0.0559 0.0330 -0.0312 0.0546 65 O1 2px 0.1995 -0.0003 -0.0556 -0.0914 -0.0252 0.0581 -0.0114 -0.0139 0.1501 -0.0367 66 O1 2px 0.1842 -0.0150 -0.0170 -0.0692 -0.0134 0.0793 -0.0238 -0.0166 0.1060 -0.0446 67 O1 2px 0.0714 -0.0262 0.0673 0.0143 0.0156 0.0784 -0.0701 0.0020 -0.0371 -0.0027 68 O1 2pz 0.0086 0.2549 0.2902 -0.0152 0.1250 0.1295 0.0956 0.0371 0.3094 0.0244 69 O1 2pz 0.0126 0.2113 0.2507 -0.0357 0.1004 0.0942 0.0856 0.0383 0.2321 0.0266 70 O1 2pz -0.1700 0.0511 -0.0151 0.1874 0.1782 0.2730 0.0533 0.0264 0.1242 0.0442 71 O1 3d0 -0.0055 -0.0007 -0.0016 0.0033 -0.0001 -0.0044 -0.0001 -0.0010 -0.0049 0.0008 72 O1 3d1+ -0.0043 -0.0023 -0.0015 0.0031 0.0005 0.0014 -0.0009 0.0011 0.0008 0.0021 73 O1 3d2+ 0.0063 -0.0014 -0.0013 -0.0023 -0.0018 0.0025 0.0006 -0.0004 0.0034 -0.0015 74 O23 1s -0.0617 0.0308 0.0206 0.0130 -0.0414 0.0045 -0.0249 0.0173 -0.0440 0.0255 75 O23 1s 0.1114 -0.0176 -0.0108 -0.0146 0.1016 0.0220 -0.0447 -0.0348 0.0191 -0.0445 76 O23 2px 0.0803 -0.0536 -0.1936 -0.5523 0.3446 0.1755 -0.2434 -0.0745 0.0549 -0.0516 77 O23 2px 0.0739 -0.0229 -0.1461 -0.4538 0.2913 0.1537 -0.2270 -0.0778 0.0284 -0.0482 78 O23 2px 0.0573 0.0265 0.1049 -0.0378 0.1094 0.1677 -0.2362 0.0078 -0.1372 0.0411 79 O23 2py 0.3697 -0.0323 0.0549 0.2786 -0.0400 -0.1455 0.1089 0.0265 0.1238 0.0086 80 O23 2py 0.3032 0.0072 0.0478 0.2280 -0.0407 -0.1317 0.0571 0.0226 0.0848 -0.0003 81 O23 2py 0.0408 0.0358 -0.0118 0.0186 -0.0192 -0.0746 0.0450 -0.0083 0.0284 -0.0263 82 O23 2pz 0.2612 0.2586 -0.3796 0.1538 0.1683 0.3308 0.3261 -0.0410 -0.2422 0.0297 83 O23 2pz 0.2100 0.1971 -0.3250 0.1425 0.1292 0.2819 0.2453 -0.0434 -0.1769 0.0228 84 O23 2pz -0.1647 0.1433 0.1294 0.0285 0.3898 0.3196 0.4433 -0.0169 -0.1530 -0.0097 85 O23 3d2- -0.0086 -0.0009 0.0023 0.0013 -0.0049 0.0019 0.0035 0.0014 -0.0031 0.0008 86 O23 3d1- 0.0000 0.0018 -0.0032 0.0010 -0.0009 0.0012 -0.0041 -0.0002 0.0016 0.0015 87 O23 3d0 0.0064 -0.0010 0.0014 -0.0018 0.0038 -0.0045 -0.0053 0.0011 0.0039 -0.0008 88 O23 3d1+ 0.0014 0.0015 0.0001 0.0032 -0.0020 -0.0014 0.0016 0.0023 -0.0002 0.0002 89 O23 3d2+ 0.0031 0.0005 -0.0008 0.0016 0.0015 -0.0026 0.0000 0.0018 0.0010 -0.0005 90 N12 1s 0.0168 0.0706 -0.0246 -0.0555 -0.0748 -0.0632 0.0049 -0.0035 -0.0049 -0.0068 91 N12 2px -0.0414 -0.1634 0.0627 0.1366 0.1830 0.1499 -0.0156 0.0045 0.0129 0.0236 92 N12 2px -0.0455 -0.1605 0.0409 0.2126 0.1857 0.2462 -0.1021 0.0359 0.0285 0.0490 93 N12 2py -0.0694 -0.2871 0.1010 0.2400 0.3183 0.2676 -0.0325 0.0267 0.0167 0.0339 94 N12 2py -0.0810 -0.2470 0.1201 0.2267 0.3033 0.2909 -0.0248 0.0301 0.0036 0.0578 95 N12 2pz -0.0576 -0.2386 0.0854 0.1930 0.2425 0.2276 -0.0232 0.0139 0.0143 0.0312 96 N12 2pz -0.0617 -0.2877 0.0941 0.2298 0.3291 0.2452 0.0011 0.0301 0.0323 0.0534 97 N3 1s 0.0066 0.0250 -0.0063 0.0294 -0.0240 0.0326 -0.0817 0.0046 0.0033 0.0055 98 N3 2px 0.0187 0.0653 -0.0155 0.0753 -0.0718 0.0933 -0.2169 0.0152 0.0083 0.0122 99 N3 2px 0.0233 0.0240 -0.0046 0.1005 -0.0395 0.0995 -0.2381 0.0282 0.0084 0.0388 100 N3 2pz -0.0360 -0.1252 0.0296 -0.1612 0.1227 -0.1777 0.4356 -0.0318 -0.0155 -0.0388 101 N3 2pz -0.0320 -0.1563 0.0427 -0.1950 0.1640 -0.2263 0.5401 -0.0569 -0.0346 -0.0719 102 N45 1s -0.0790 0.0394 -0.0580 0.0237 0.0003 0.0142 0.0230 0.0005 0.0500 0.0009 103 N45 2px 0.1964 -0.0966 0.1391 -0.0554 -0.0055 -0.0362 -0.0567 -0.0013 -0.1258 -0.0042 104 N45 2px 0.2211 -0.0497 0.2355 -0.1197 -0.0012 -0.0483 -0.0493 -0.0049 -0.1920 -0.0077 105 N45 2py 0.3408 -0.1619 0.2591 -0.1047 -0.0052 -0.0606 -0.1036 -0.0007 -0.2174 0.0018 106 N45 2py 0.2879 -0.1184 0.1984 -0.0673 -0.0324 -0.0468 -0.1063 0.0018 -0.1915 0.0065 107 N45 2pz -0.2780 0.1255 -0.2121 0.0808 0.0042 0.0455 0.0786 -0.0001 0.1790 0.0044 108 N45 2pz -0.3120 0.2028 -0.2406 0.1363 0.0013 0.0971 0.1335 0.0045 0.2117 0.0014 109 N6 1s -0.0100 0.0397 0.0403 -0.0136 0.0116 0.0168 0.0022 -0.0007 -0.0529 0.0014 110 N6 2px -0.0465 0.1961 0.2062 -0.0656 0.0603 0.0859 0.0095 -0.0018 -0.2616 0.0086 111 N6 2px -0.0125 0.1821 0.2482 -0.0702 0.0787 0.0974 0.0013 -0.0007 -0.2898 0.0141 112 N6 2pz -0.0298 0.1359 0.1512 -0.0451 0.0404 0.0571 0.0045 -0.0003 -0.1860 0.0061 113 N6 2pz -0.0317 0.1705 0.1561 -0.0626 0.0485 0.0705 0.0358 -0.0025 -0.2043 0.0025 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1989 -0.1738 -0.1616 -0.1417 -0.1318 -0.1045 -0.0893 Occ. No. 0.9887 1.4319 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0061 -0.0171 -0.0011 0.0000 0.0002 0.0011 -0.0237 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0169 -0.0367 -0.0013 0.0035 0.0003 0.0040 -0.0527 3 FE1 1s -0.0043 -0.0114 -0.0007 -0.0007 -0.0400 -0.0067 -0.0128 0.0016 -0.0047 -0.0502 4 FE1 1s 0.0102 0.0403 -0.0072 -0.0259 0.3549 0.0630 0.1053 -0.0680 0.1080 0.6420 5 FE1 1s 0.0359 0.0067 0.0610 -1.7983 -1.9759 -0.4842 0.4408 0.2912 -3.3143 -0.3490 6 FE1 1s 0.0089 0.0055 0.0030 -0.0830 0.6306 0.0337 -0.8261 -0.1002 -3.4733 -2.0688 7 FE1 2px 0.0017 -0.0003 -0.0002 0.0001 0.0000 0.0017 -0.0001 -0.0021 0.0004 0.0006 8 FE1 2px 0.0121 -0.0022 -0.0014 0.0007 -0.0004 0.0125 -0.0010 -0.0148 0.0031 0.0041 9 FE1 2px -0.0023 -0.0006 -0.0018 0.0011 0.0040 -0.0105 -0.0023 0.0000 0.0035 0.0068 10 FE1 2px -0.0283 -0.0013 0.0415 -0.0091 -0.0418 0.2765 0.0063 -0.0657 -0.0102 -0.0651 11 FE1 2px 0.0301 -0.0035 -0.0128 -0.0505 0.0080 0.1591 -0.3221 2.1996 0.0242 -0.0971 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0007 -0.0003 0.0033 0.0004 -0.0027 0.0004 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0081 -0.0048 -0.0021 0.0236 0.0025 -0.0192 0.0031 14 FE1 2pz 0.0001 0.0018 0.0006 -0.0108 0.0167 0.0021 -0.0106 -0.0022 0.0005 0.0265 15 FE1 2pz -0.0052 -0.0449 -0.0008 0.0450 -0.1965 -0.0386 0.1905 0.0663 -0.1229 -0.3358 16 FE1 2pz -0.0189 -0.0143 -0.0136 0.6095 0.8203 0.2213 -1.2306 -0.2453 2.5139 1.3012 17 FE1 3d0 -0.0301 0.0561 0.0067 -0.0003 -0.0204 -0.0044 0.0230 0.0039 -0.0196 -0.0277 18 FE1 3d0 -0.0030 0.0317 0.0039 0.0141 -0.0029 -0.0043 0.0113 0.0018 0.0075 -0.0174 19 FE1 3d0 -0.0172 0.0180 -0.0095 0.1025 0.1443 0.0710 0.0416 -0.0254 -0.0146 0.1059 20 FE1 3d1+ -0.6482 -0.0260 -0.0132 -0.0004 0.0032 -0.0090 -0.0070 -0.0201 0.0063 0.0061 21 FE1 3d1+ -0.2039 -0.0104 -0.0063 -0.0003 0.0024 -0.0169 -0.0061 0.0029 0.0037 0.0028 22 FE1 3d1+ 0.0797 0.0044 -0.0503 0.0096 0.0237 -0.0445 0.1043 -0.3730 -0.0290 0.0896 23 FE1 3d2+ 0.1481 0.0006 -0.0223 -0.0006 -0.0030 0.0152 0.0061 -0.0015 -0.0048 -0.0019 24 FE1 3d2+ 0.0397 -0.0006 -0.0004 -0.0014 -0.0059 0.0057 0.0003 -0.0104 -0.0020 -0.0116 25 FE1 3d2+ -0.0298 0.0044 -0.0437 0.0044 0.0462 0.0825 0.0117 0.2053 -0.0020 0.1476 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0017 0.0018 -0.0018 0.0172 -0.0133 0.0002 -0.0114 0.0009 0.0153 -0.0325 31 FE2 1s 0.0035 0.0030 -0.0039 0.0427 -0.0297 -0.0001 -0.0215 0.0024 0.0347 -0.0768 32 FE2 1s 0.0029 0.0079 -0.0026 0.0237 -0.0296 0.0029 -0.0417 0.0003 0.0352 -0.0614 33 FE2 1s -0.0122 -0.0535 0.0142 -0.2684 0.1603 0.0054 0.1407 -0.0170 -0.2870 0.4728 34 FE2 1s -0.0407 -0.0048 -0.0608 1.5211 1.6029 0.4946 -1.2845 -0.3231 2.6811 2.6751 35 FE2 1s -0.0058 -0.0041 -0.0040 -0.5064 0.1792 0.0141 1.1600 0.0898 3.9127 0.4312 36 FE2 2px 0.0002 -0.0003 0.0022 -0.0002 -0.0005 0.0036 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0015 -0.0022 0.0161 -0.0012 -0.0040 0.0262 -0.0010 -0.0001 -0.0025 -0.0004 38 FE2 2px -0.0002 0.0004 -0.0104 -0.0020 -0.0013 -0.0041 -0.0049 0.0115 -0.0008 0.0002 39 FE2 2px 0.0239 0.0086 -0.0364 0.0368 0.0212 0.1341 0.0972 -0.2227 0.0137 -0.0234 40 FE2 2px -0.0110 -0.0046 0.0754 -0.0307 0.0175 -1.7366 -0.0123 -1.3449 0.0024 0.0344 41 FE2 2pz -0.0001 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz -0.0007 -0.0034 -0.0001 -0.0148 -0.0156 -0.0015 -0.0083 -0.0024 -0.0047 -0.0047 43 FE2 2pz 0.0021 0.0054 0.0005 0.0318 0.0009 -0.0021 0.0140 0.0007 0.0188 -0.0298 44 FE2 2pz -0.0115 -0.0492 -0.0041 -0.3554 -0.0982 0.0297 -0.2799 0.0011 -0.1590 0.2689 45 FE2 2pz -0.0085 -0.0051 -0.0127 1.3391 1.3220 0.0844 0.8119 0.0211 1.8976 0.6895 46 FE2 3d0 -0.2881 -0.7620 -0.0747 0.0200 0.0164 -0.0010 0.0179 0.0001 0.0209 0.0043 47 FE2 3d0 -0.0724 -0.2096 -0.0192 0.0004 -0.0027 0.0009 0.0134 -0.0028 0.0008 0.0049 48 FE2 3d0 0.0127 -0.0138 0.0297 -0.1490 -0.1103 -0.0743 0.0384 0.1135 -0.2297 -0.1037 49 FE2 3d1+ 0.2271 -0.2784 0.7848 0.0028 0.0026 -0.0185 0.0025 -0.0210 0.0042 0.0006 50 FE2 3d1+ 0.0566 -0.0727 0.1534 0.0000 -0.0013 0.0129 0.0008 -0.0047 -0.0003 -0.0034 51 FE2 3d1+ 0.0265 0.0112 -0.1211 -0.0179 -0.0068 -0.2541 0.0384 -0.2433 -0.0357 -0.0110 52 FE2 3d2+ -0.4681 0.3700 0.4349 0.0003 -0.0011 0.0105 0.0005 -0.0054 -0.0012 0.0047 53 FE2 3d2+ -0.1037 0.0951 0.0785 -0.0031 -0.0050 0.0111 -0.0004 0.0072 -0.0040 -0.0056 54 FE2 3d2+ -0.0118 -0.0021 -0.0475 0.0273 0.0412 -0.1472 -0.0005 -0.1721 0.0385 0.0860 55 FE2 4f0 0.0002 0.0009 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0001 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0004 59 H1 1s 0.0141 -0.0113 0.0270 -0.0072 0.0186 -0.0038 0.0188 0.0092 -0.0188 0.0344 60 H1 1s 0.0257 -0.0056 0.0437 0.0381 -0.0581 -0.0652 -0.0428 0.0020 0.0768 -0.1537 61 H23 1s -0.0241 -0.0144 -0.0295 -0.0152 0.0319 0.0035 0.0342 -0.0050 -0.0336 0.0721 62 H23 1s -0.0278 -0.0010 -0.0440 0.0994 -0.0697 0.0375 -0.0102 -0.0032 0.1441 -0.3130 63 O1 1s 0.0257 -0.0048 0.0442 -0.0224 0.0432 -0.0325 0.0292 0.0248 -0.0246 0.0509 64 O1 1s -0.0397 0.0060 -0.0545 0.0771 -0.1402 0.1749 -0.0760 -0.1108 0.0901 -0.2056 65 O1 2px 0.0279 -0.0205 0.0695 0.0180 -0.0273 0.0496 -0.0067 -0.0419 0.0163 -0.0127 66 O1 2px 0.0351 -0.0226 0.0679 -0.0106 -0.0308 0.1018 -0.0337 -0.0783 0.0101 0.0095 67 O1 2px 0.0053 -0.0016 -0.0071 -0.1488 0.1941 0.3708 0.1513 -0.0702 -0.2580 0.5225 68 O1 2pz -0.0482 0.0461 0.1107 -0.0197 -0.0034 -0.0402 0.0303 -0.0458 -0.0056 0.0223 69 O1 2pz -0.0508 0.0421 0.0943 -0.0263 0.0037 -0.0547 0.0553 -0.0591 -0.0167 0.0468 70 O1 2pz -0.0502 0.0147 0.0486 0.2006 0.1512 -0.1578 -0.1397 -0.5215 0.2572 0.0306 71 O1 3d0 -0.0009 0.0006 -0.0021 -0.0008 0.0006 -0.0036 -0.0019 0.0019 0.0007 0.0002 72 O1 3d1+ -0.0023 0.0003 0.0022 0.0011 0.0011 0.0007 -0.0007 0.0013 0.0008 0.0001 73 O1 3d2+ 0.0015 -0.0010 0.0022 0.0013 -0.0022 0.0031 -0.0010 -0.0022 0.0006 -0.0009 74 O23 1s -0.0309 -0.0062 -0.0442 -0.0424 0.0766 0.0328 0.0607 -0.0179 -0.0442 0.1114 75 O23 1s 0.0513 0.0202 0.0550 0.1468 -0.2264 -0.1721 -0.2121 0.0898 0.1922 -0.4018 76 O23 2px -0.0539 0.0618 0.0252 -0.0143 0.0041 0.0866 0.0132 -0.0595 -0.0103 -0.0088 77 O23 2px -0.0471 0.0624 0.0186 0.0126 -0.0022 0.0482 0.0330 -0.0406 0.0001 -0.0553 78 O23 2px -0.0362 0.0190 -0.0824 0.2479 -0.0380 0.6089 0.2024 -0.2594 0.2127 -0.2759 79 O23 2py 0.0849 -0.0062 0.0700 -0.0248 0.0437 0.0111 0.0323 -0.0066 -0.0256 0.0563 80 O23 2py 0.0962 -0.0001 0.0679 0.0297 0.0389 0.0731 0.1124 -0.0472 -0.0166 0.0109 81 O23 2py 0.0392 0.0024 0.0316 0.2720 -0.3525 -0.0052 -0.0526 0.0544 0.3419 -1.3037 82 O23 2pz 0.0825 0.0609 -0.0975 -0.0416 -0.0114 0.0319 0.0586 0.0476 -0.0231 0.0431 83 O23 2pz 0.0794 0.0525 -0.0834 -0.0597 -0.0059 0.0338 0.0874 0.0584 -0.0409 0.0841 84 O23 2pz 0.0245 0.0335 -0.1003 0.3056 0.2262 0.5142 -0.3641 0.3341 0.3869 0.0631 85 O23 3d2- -0.0011 -0.0013 -0.0022 0.0019 -0.0028 -0.0039 -0.0026 0.0023 0.0009 -0.0018 86 O23 3d1- -0.0025 -0.0012 0.0018 -0.0018 -0.0019 -0.0003 -0.0004 0.0003 -0.0003 0.0001 87 O23 3d0 0.0013 0.0003 0.0021 -0.0013 0.0002 0.0039 -0.0027 -0.0024 0.0011 0.0011 88 O23 3d1+ -0.0007 -0.0003 0.0010 -0.0012 -0.0011 0.0011 0.0003 0.0029 -0.0008 -0.0002 89 O23 3d2+ 0.0022 0.0001 0.0008 -0.0011 0.0019 -0.0006 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0016 0.0085 -0.0301 0.0034 0.0251 -0.0046 -0.0125 -0.0356 91 N12 2px -0.0263 0.0065 0.0038 -0.0102 0.0196 -0.0207 0.0042 0.0634 -0.0079 0.0272 92 N12 2px -0.0585 0.0054 0.0173 0.0040 -0.0112 -0.0018 0.0572 -0.0081 -0.0468 -0.0150 93 N12 2py -0.0370 0.0118 0.0049 -0.0164 0.0292 -0.0002 0.0253 -0.0395 -0.0154 0.0701 94 N12 2py -0.0668 0.0127 -0.0090 0.0119 0.0168 0.0275 0.1528 -0.1387 -0.0969 0.1455 95 N12 2pz -0.0326 0.0102 0.0039 -0.0051 0.0425 0.0078 -0.0714 -0.0243 0.0760 0.0936 96 N12 2pz -0.0554 0.0125 0.0138 -0.0128 0.0107 0.0029 -0.0291 -0.0780 0.0733 0.0848 97 N3 1s -0.0098 -0.0008 0.0011 0.0043 -0.0125 -0.0080 0.0065 0.0096 -0.0032 -0.0159 98 N3 2px -0.0223 -0.0011 0.0025 0.0069 0.0026 -0.0074 -0.0368 0.0006 0.0326 0.0151 99 N3 2px -0.0531 -0.0009 0.0029 -0.0073 0.0324 0.0161 -0.0860 -0.1496 0.0925 0.0672 100 N3 2pz 0.0621 0.0046 -0.0045 -0.0104 0.0189 0.0139 0.0042 0.0075 0.0068 0.0522 101 N3 2pz 0.1049 0.0069 -0.0144 -0.0241 0.0021 0.0094 0.0488 0.0746 -0.0295 0.0625 102 N45 1s 0.0001 0.0020 0.0198 0.0450 -0.0013 0.0143 0.0080 0.0052 0.0246 -0.0403 103 N45 2px -0.0004 -0.0003 -0.0569 -0.0154 0.0297 -0.1000 0.0212 -0.0349 -0.0082 0.0289 104 N45 2px 0.0147 -0.0024 -0.1026 0.0326 0.0608 -0.1054 0.1168 -0.0328 0.0058 -0.0236 105 N45 2py 0.0031 -0.0080 -0.0968 -0.0279 0.0384 0.0468 0.0381 0.0442 -0.0388 0.1007 106 N45 2py 0.0001 -0.0076 -0.1006 0.0709 0.1059 0.1347 0.1716 0.1447 -0.0256 0.1737 107 N45 2pz 0.0016 0.0108 0.0809 0.0952 0.0413 -0.0036 0.0757 0.0180 0.1088 -0.0586 108 N45 2pz -0.0046 0.0006 0.1225 0.0367 -0.0588 -0.0407 -0.0311 0.0726 0.1715 -0.2342 109 N6 1s 0.0016 0.0029 -0.0202 0.0231 0.0018 -0.0152 0.0039 0.0001 0.0142 -0.0194 110 N6 2px 0.0087 0.0118 -0.1122 0.0156 -0.0215 -0.0067 -0.0245 0.0177 0.0201 -0.0475 111 N6 2px 0.0099 0.0171 -0.1576 -0.0214 -0.0500 0.1093 -0.1012 0.0555 0.0304 -0.0554 112 N6 2pz 0.0059 0.0133 -0.0796 0.0496 0.0241 0.0018 0.0467 0.0003 0.0562 -0.0387 113 N6 2pz 0.0135 0.0107 -0.1087 0.0302 -0.0065 0.0398 0.0418 0.0120 0.0825 -0.1158 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0773 -0.0558 -0.0410 -0.0308 -0.0247 -0.0188 -0.0037 0.0087 0.0131 0.0358 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0022 -0.0019 -0.0011 -0.0018 0.0054 -0.0078 0.0026 0.0181 0.0145 0.0005 2 FE1 1s 0.0046 -0.0039 0.0005 -0.0010 0.0115 -0.0167 0.0016 0.0400 0.0108 0.0088 3 FE1 1s 0.0063 -0.0056 -0.0138 -0.0163 0.0133 -0.0183 0.0196 0.0437 0.1165 -0.0289 4 FE1 1s -0.1273 -0.0011 0.3621 0.1603 0.5039 -0.1198 0.4151 0.4744 -2.1697 0.4908 5 FE1 1s -0.2576 0.5004 3.7898 0.1435 -2.8560 0.2818 -0.1083 -5.0285 -0.4605 -2.5853 6 FE1 1s 0.1747 0.3841 1.8660 0.3620 -0.6401 0.2021 -0.4758 -1.8004 -0.7130 -0.5793 7 FE1 2px 0.0023 0.0003 0.0007 -0.0010 -0.0009 0.0026 -0.0015 0.0006 -0.0003 -0.0015 8 FE1 2px 0.0166 0.0020 0.0047 -0.0075 -0.0066 0.0185 -0.0109 0.0041 -0.0019 -0.0111 9 FE1 2px 0.0193 -0.0021 0.0037 -0.0164 0.0032 0.0061 0.0028 -0.0121 -0.0064 0.0056 10 FE1 2px -0.5022 -0.1573 -0.0463 0.3910 -0.0062 0.1603 -0.0846 0.0448 0.0181 -0.0309 11 FE1 2px 0.1158 1.1669 -0.0150 0.1800 -0.4255 0.5316 -0.4025 1.1019 0.1694 -0.9806 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0004 -0.0009 -0.0030 0.0038 0.0078 -0.0046 -0.0008 13 FE1 2pz -0.0052 -0.0054 -0.0002 -0.0028 -0.0067 -0.0219 0.0277 0.0570 -0.0336 -0.0058 14 FE1 2pz -0.0088 -0.0043 0.0054 0.0030 -0.0427 -0.0170 0.0177 -0.0148 0.0082 -0.0137 15 FE1 2pz 0.0847 0.0102 -0.3090 -0.1623 0.2832 0.2410 -0.6083 0.3876 0.5876 0.1741 16 FE1 2pz -0.1657 -0.3829 -1.2360 -0.2182 1.2437 -0.4250 1.1539 3.5923 0.3409 1.4436 17 FE1 3d0 0.0040 0.0003 0.0048 0.0007 0.0332 -0.0102 0.0687 0.0413 0.0804 0.0192 18 FE1 3d0 0.0030 0.0020 0.0221 0.0028 0.0262 -0.0094 0.0863 0.0106 -0.0018 -0.0176 19 FE1 3d0 0.0197 0.0103 -0.3567 0.2085 -0.5097 -0.0520 -0.4057 -0.9827 0.1551 0.1066 20 FE1 3d1+ -0.0160 -0.0256 0.0033 0.0124 -0.0116 0.0654 -0.0048 -0.0084 -0.0070 0.0056 21 FE1 3d1+ 0.0141 0.0029 0.0020 0.0014 -0.0193 0.0431 -0.0036 0.0036 0.0025 0.0026 22 FE1 3d1+ 0.1502 -0.0207 -0.0217 0.0608 0.2931 -0.2045 0.1874 -0.2805 -0.1677 0.2326 23 FE1 3d2+ 0.0131 0.0164 -0.0016 -0.0031 -0.0189 0.0393 0.0091 0.0257 0.0094 -0.0117 24 FE1 3d2+ -0.0170 -0.0236 0.0040 -0.0102 -0.0276 0.0303 -0.0076 0.0272 0.0196 -0.0153 25 FE1 3d2+ 0.3272 0.5276 -0.0811 0.3684 0.2825 -0.0827 0.1819 -0.1548 -0.2287 0.1750 26 FE1 4f0 0.0003 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0021 -0.0006 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0001 -0.0002 0.0003 -0.0003 -0.0003 0.0002 -0.0001 -0.0009 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0005 0.0003 -0.0015 0.0002 -0.0008 0.0003 0.0008 29 FE1 4f3+ -0.0001 0.0000 0.0005 -0.0001 0.0005 -0.0003 -0.0008 -0.0001 -0.0013 0.0002 30 FE2 1s -0.0002 -0.0017 0.0063 0.0057 -0.0358 -0.0015 -0.0420 0.0169 0.0426 0.0961 31 FE2 1s 0.0011 -0.0045 0.0074 0.0116 -0.0824 -0.0041 -0.0832 0.0349 0.0771 0.1995 32 FE2 1s -0.0073 -0.0009 0.0421 0.0201 -0.0833 -0.0011 -0.1496 0.0536 0.1813 0.3086 33 FE2 1s -0.0356 -0.0418 -0.2093 0.0176 -0.1737 -0.3019 1.6458 -0.3471 -2.3254 -2.3007 34 FE2 1s -0.2218 -0.5625 -3.4056 -0.1709 1.9128 -0.4795 -0.6106 5.4331 3.5530 3.9815 35 FE2 1s 0.1272 -0.3393 -2.0632 -0.3800 1.0665 -0.0003 0.3881 1.5379 0.3428 0.3151 36 FE2 2px 0.0019 0.0000 0.0003 -0.0037 -0.0035 0.0038 -0.0016 0.0038 0.0020 -0.0052 37 FE2 2px 0.0139 0.0002 0.0022 -0.0271 -0.0261 0.0281 -0.0117 0.0279 0.0149 -0.0381 38 FE2 2px 0.0064 0.0058 -0.0014 0.0069 -0.0170 0.0217 -0.0088 0.0206 0.0065 -0.0242 39 FE2 2px -0.3325 -0.3440 0.0224 -0.0686 0.3504 -0.3783 0.2158 -0.4999 -0.1519 0.5665 40 FE2 2px 1.0814 -0.3806 0.2445 -1.5426 -0.4912 -0.4253 -0.2486 0.0721 0.2897 -0.2426 41 FE2 2pz 0.0014 0.0006 -0.0019 -0.0017 0.0106 0.0031 -0.0006 -0.0026 0.0028 -0.0049 42 FE2 2pz 0.0100 0.0044 -0.0139 -0.0126 0.0783 0.0228 -0.0048 -0.0190 0.0209 -0.0361 43 FE2 2pz 0.0085 0.0030 -0.0028 0.0011 0.0133 0.0060 0.0134 -0.0455 -0.0240 -0.0206 44 FE2 2pz -0.1776 -0.0897 0.0917 0.0322 -0.6670 -0.2478 -0.1154 1.1736 0.0804 0.7940 45 FE2 2pz 0.1999 -0.3105 -2.8828 -0.5990 2.2585 0.3390 -0.7786 2.2057 1.1203 0.9232 46 FE2 3d0 -0.0046 0.0098 0.0735 0.0134 0.0113 -0.0007 0.0238 -0.0243 0.0268 -0.0008 47 FE2 3d0 0.0023 0.0068 0.0372 0.0111 0.0664 -0.0036 0.0505 0.0059 -0.0466 -0.0156 48 FE2 3d0 -0.0642 -0.1289 -0.4561 -0.4166 -0.7149 0.1804 -1.1711 1.0434 0.7272 0.3987 49 FE2 3d1+ -0.0011 0.0490 -0.0032 0.0090 0.0036 -0.0110 0.0054 -0.0057 -0.0046 0.0151 50 FE2 3d1+ -0.0335 0.0039 -0.0060 0.0100 -0.0024 0.0053 -0.0006 0.0014 0.0034 -0.0131 51 FE2 3d1+ 0.0347 -0.2993 0.0952 -0.2650 0.0572 -0.0497 -0.1032 0.0578 0.0665 -0.1231 52 FE2 3d2+ 0.0463 -0.0314 0.0069 -0.0115 -0.0003 -0.0076 -0.0074 0.0038 -0.0016 -0.0027 53 FE2 3d2+ -0.0153 -0.0295 0.0073 -0.0049 -0.0007 0.0097 -0.0118 0.0116 0.0079 -0.0099 54 FE2 3d2+ 0.3853 0.3090 -0.0928 0.0774 -0.0224 -0.2241 0.1593 -0.2168 -0.0441 0.2071 55 FE2 4f0 -0.0008 0.0005 0.0020 0.0007 0.0005 -0.0003 0.0013 0.0001 -0.0015 -0.0007 56 FE2 4f1+ -0.0012 0.0006 0.0003 -0.0019 -0.0010 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0012 -0.0013 0.0007 -0.0015 -0.0006 0.0006 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0015 0.0003 0.0000 -0.0001 0.0000 -0.0001 -0.0009 0.0007 59 H1 1s -0.0302 -0.0500 -0.0122 0.0009 -0.0143 0.0153 0.0255 0.0035 -0.0800 -0.0124 60 H1 1s 0.2927 0.2875 0.0420 -0.1412 -0.1233 -0.1004 0.0882 0.1437 -0.2502 -0.2227 61 H23 1s 0.0088 0.0389 -0.0278 -0.0024 -0.0500 -0.0484 0.0078 0.0361 -0.1284 -0.0578 62 H23 1s -0.2189 -0.2813 0.0592 0.1308 0.1057 0.0531 0.3271 -0.0024 -0.5537 -0.3324 63 O1 1s -0.0449 -0.0397 -0.0002 0.0280 0.0089 -0.0102 0.0506 -0.0220 -0.0391 -0.0049 64 O1 1s 0.0471 0.0361 0.0197 -0.0475 -0.0337 0.0498 -0.1320 0.0809 0.1258 0.0268 65 O1 2px 0.0773 0.1197 0.0217 -0.0050 0.0434 -0.0497 0.0115 -0.0122 0.0667 -0.0646 66 O1 2px 0.0314 0.1313 0.0233 0.0106 0.0373 -0.0842 -0.0406 -0.0341 0.1932 -0.0592 67 O1 2px -1.5234 -1.6429 -0.1563 0.6654 -0.0610 0.3203 0.3548 -0.3080 -0.8237 0.8707 68 O1 2pz -0.0167 0.0167 0.0494 0.0662 0.0839 0.0318 -0.0183 0.0434 -0.0505 -0.0514 69 O1 2pz -0.0144 0.0170 0.0776 0.0784 0.2078 0.0446 -0.0130 0.0689 -0.1050 -0.0456 70 O1 2pz 0.2390 -0.3374 -0.3907 -0.4469 -0.6536 -0.7253 0.5171 -1.1341 0.3463 0.2476 71 O1 3d0 -0.0020 0.0014 0.0000 0.0020 0.0018 -0.0029 0.0007 -0.0033 0.0015 0.0027 72 O1 3d1+ 0.0001 -0.0011 -0.0012 -0.0007 -0.0027 -0.0024 0.0045 -0.0064 -0.0016 -0.0055 73 O1 3d2+ 0.0016 0.0017 -0.0012 -0.0031 -0.0024 -0.0007 0.0003 0.0026 -0.0091 -0.0056 74 O23 1s 0.0176 0.0381 0.0103 -0.0256 -0.0410 -0.0145 0.0430 0.0284 -0.0510 -0.1034 75 O23 1s 0.0441 -0.0255 0.0212 0.0671 0.1189 0.0302 -0.0863 -0.0743 0.1141 0.4193 76 O23 2px -0.0837 0.0359 -0.0184 -0.0968 -0.1091 -0.0535 -0.1129 0.0957 -0.0084 -0.0547 77 O23 2px -0.1132 0.0421 -0.0141 -0.1429 -0.1475 -0.0914 -0.1454 0.1721 -0.0757 -0.1478 78 O23 2px -0.0970 -0.2381 -0.1931 1.4643 1.7257 0.3445 1.2100 -1.7126 -0.2387 1.2185 79 O23 2py 0.1081 0.0908 -0.0502 0.0472 -0.0711 -0.0761 -0.0417 0.0427 -0.0930 0.1217 80 O23 2py 0.0924 0.1059 -0.0514 0.0898 0.0191 -0.1180 0.0221 0.0491 -0.2936 0.1527 81 O23 2py -1.1556 -1.4969 0.3203 -0.1845 0.9257 0.8593 -0.0651 -0.4768 1.1773 -0.7401 82 O23 2pz 0.0128 -0.0009 0.1149 -0.0884 0.1516 -0.0133 0.0098 0.0325 -0.0723 -0.0534 83 O23 2pz 0.0119 0.0136 0.1739 -0.1289 0.3232 0.0185 0.0023 0.0886 -0.1365 -0.0487 84 O23 2pz -0.1504 0.2980 -0.9887 1.3842 -1.0639 -0.0657 0.5765 -0.8725 0.4008 -0.7796 85 O23 3d2- -0.0030 -0.0041 -0.0028 0.0026 -0.0005 -0.0020 0.0024 0.0003 -0.0157 -0.0044 86 O23 3d1- 0.0016 -0.0033 0.0034 -0.0005 0.0059 -0.0016 -0.0090 0.0057 0.0013 0.0144 87 O23 3d0 0.0020 -0.0008 0.0018 -0.0016 -0.0008 0.0047 -0.0008 -0.0009 0.0039 -0.0010 88 O23 3d1+ -0.0029 0.0045 0.0008 -0.0035 0.0017 0.0062 -0.0008 0.0039 0.0018 0.0102 89 O23 3d2+ -0.0031 -0.0020 0.0017 -0.0012 0.0005 -0.0016 -0.0025 0.0001 0.0103 0.0023 90 N12 1s 0.0059 -0.0029 0.0040 0.0019 0.0145 -0.0020 -0.0018 0.0618 -0.0390 0.0110 91 N12 2px -0.0530 -0.0164 -0.0149 -0.0508 0.0374 -0.2285 0.0340 -0.1484 0.0454 0.0897 92 N12 2px -0.2883 -0.2224 -0.0887 -0.1453 0.0249 -0.6254 -0.0264 -0.4338 0.2082 0.3204 93 N12 2py 0.0176 0.0016 -0.0268 0.0558 -0.0648 0.1580 0.1079 -0.0548 0.0650 0.0323 94 N12 2py 0.1412 0.1228 -0.2011 0.2788 -0.1227 0.4508 0.2797 -0.2307 0.1459 0.2764 95 N12 2pz -0.0323 -0.0196 0.0419 -0.0210 0.0150 -0.0213 -0.2281 -0.1833 -0.0795 -0.0957 96 N12 2pz -0.0798 -0.0562 0.1418 -0.0789 0.0890 -0.0337 -0.6043 -0.4876 -0.1873 -0.4329 97 N3 1s 0.0001 0.0013 0.0017 -0.0026 0.0113 -0.0086 0.0034 0.0221 -0.0214 0.0151 98 N3 2px 0.0134 0.0149 0.0150 0.0157 0.0070 0.0868 -0.0382 -0.0900 -0.0506 0.0957 99 N3 2px -0.0041 0.0218 0.0849 0.0862 0.0873 0.2286 -0.0063 -0.2966 -0.1806 0.3090 100 N3 2pz 0.0143 0.0324 0.0030 0.0066 -0.0371 0.0725 -0.0590 -0.0865 0.0015 -0.0253 101 N3 2pz 0.0717 0.1090 0.0315 0.0129 -0.0229 0.2027 -0.1099 -0.2219 -0.0035 -0.0862 102 N45 1s 0.0013 -0.0121 -0.0019 0.0032 -0.0757 -0.0070 -0.0071 0.0033 -0.0150 0.0230 103 N45 2px -0.1906 0.1626 0.0041 0.2289 0.0769 -0.0472 -0.0254 0.0250 0.0293 -0.0999 104 N45 2px -0.7094 0.3556 0.0089 0.6456 0.1983 -0.1078 -0.1681 0.0659 0.1011 -0.3662 105 N45 2py 0.1132 -0.1295 0.1021 0.0363 0.0836 -0.0091 0.0189 0.0085 0.0141 -0.1267 106 N45 2py 0.4507 -0.3070 0.2169 0.0362 0.1119 -0.0657 0.0262 -0.0991 -0.0140 -0.3677 107 N45 2pz 0.0685 -0.0680 0.2540 0.1446 -0.1980 -0.0891 -0.0432 0.0327 0.0738 0.0417 108 N45 2pz 0.1240 -0.2540 0.6502 0.4226 -1.3791 -0.3027 -0.5708 0.5033 0.6296 0.2174 109 N6 1s -0.0023 0.0055 -0.0018 0.0117 -0.0257 -0.0129 0.0043 -0.0102 -0.0197 0.0320 110 N6 2px 0.0146 -0.0451 -0.0566 0.1649 -0.0242 -0.0544 -0.0511 0.0030 0.0043 0.0556 111 N6 2px 0.0371 -0.1103 -0.1477 0.5517 0.0430 -0.2645 -0.0443 -0.0582 -0.0284 0.3671 112 N6 2pz -0.1014 0.0849 0.1232 -0.0809 -0.0795 0.0354 0.0578 -0.0302 -0.0083 0.0863 113 N6 2pz -0.3104 0.2160 0.3282 -0.3043 -0.4672 0.0705 0.0550 -0.0024 0.0604 0.4814 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0500 0.0764 0.0893 0.1150 0.1238 0.1577 0.1616 0.1972 0.2051 0.2177 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0327 -0.0054 -0.0619 -0.0024 0.0826 -0.0241 0.0325 -0.0048 0.0107 -0.0080 2 FE1 1s -0.0635 -0.0106 -0.1188 0.0047 0.1628 -0.0251 0.0465 0.0048 0.0144 -0.0134 3 FE1 1s -0.1085 -0.0205 -0.2219 -0.0518 0.2727 -0.1834 0.1909 -0.0763 0.0640 -0.0376 4 FE1 1s 0.8045 0.6494 1.7812 1.3093 -0.2763 2.5521 -2.2560 0.1699 -0.3287 0.1576 5 FE1 1s -1.5157 4.3110 5.5485 4.9515 6.4098 -4.4963 5.1510 4.2321 2.7237 -2.1885 6 FE1 1s -0.1681 0.5004 0.5673 0.5177 0.3889 -0.3263 0.4299 0.3386 0.0260 -0.0952 7 FE1 2px 0.0021 0.0045 -0.0027 0.0027 0.0007 -0.0112 -0.0116 -0.0031 -0.0061 -0.0005 8 FE1 2px 0.0150 0.0328 -0.0196 0.0193 0.0054 -0.0813 -0.0842 -0.0227 -0.0447 -0.0038 9 FE1 2px 0.0147 0.0320 -0.0292 0.0266 -0.0028 -0.0616 -0.0650 -0.0165 -0.0481 -0.0197 10 FE1 2px -0.2234 -0.8050 0.6325 -0.3814 0.1692 0.7926 0.8970 0.1569 0.7777 0.3190 11 FE1 2px -0.4928 0.3635 0.7186 -0.6444 0.3723 -0.6006 -0.7182 0.1570 -0.0291 -0.5261 12 FE1 2pz -0.0007 -0.0003 -0.0026 -0.0022 -0.0004 -0.0097 0.0106 0.0006 -0.0008 -0.0001 13 FE1 2pz -0.0054 -0.0022 -0.0191 -0.0159 -0.0027 -0.0709 0.0770 0.0045 -0.0061 -0.0010 14 FE1 2pz -0.0216 0.0151 0.0025 0.0105 0.0260 -0.0718 0.0775 0.0415 -0.0170 -0.0039 15 FE1 2pz 0.2946 -0.6339 -0.1655 -0.8444 -1.7520 0.6783 -1.0447 -0.7522 0.4274 0.1836 16 FE1 2pz 0.6788 -1.4457 -1.6986 -1.4909 -1.4320 1.0614 -1.3043 -1.3164 -0.4570 0.4566 17 FE1 3d0 -0.0079 0.0180 0.0214 0.0264 0.0509 0.0378 -0.0276 -0.0882 0.0356 -0.0098 18 FE1 3d0 0.0099 0.0509 0.0719 0.0514 0.0508 0.0293 -0.0179 -0.1226 0.0410 -0.0092 19 FE1 3d0 -0.4359 -0.1807 -0.9276 -0.0330 0.3517 -0.2610 0.4716 3.0877 -1.6090 0.1803 20 FE1 3d1+ 0.0201 0.0004 -0.0008 -0.0061 0.0032 -0.0438 -0.0344 -0.0051 0.0004 -0.0336 21 FE1 3d1+ 0.0216 0.0101 0.0017 -0.0292 0.0060 0.0139 0.0282 0.0018 0.0467 -0.0265 22 FE1 3d1+ -0.2813 -0.0899 -0.0028 0.1004 -0.0921 0.1681 0.0009 -0.0272 -0.2209 -0.3060 23 FE1 3d2+ 0.0083 0.0168 -0.0016 0.0009 -0.0011 0.0167 0.0265 0.0091 0.0482 -0.0019 24 FE1 3d2+ 0.0274 0.0119 -0.0041 0.0188 0.0020 -0.0234 0.0031 0.0069 0.0431 0.0467 25 FE1 3d2+ -0.5482 -0.1687 0.1000 -0.1381 -0.0436 -0.0288 -0.3653 0.0494 -0.6897 -0.1240 26 FE1 4f0 -0.0012 0.0009 -0.0002 0.0011 0.0017 0.0010 0.0003 0.0017 -0.0007 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0001 0.0004 -0.0012 0.0001 -0.0004 -0.0004 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0002 0.0006 0.0008 0.0006 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0014 0.0014 -0.0016 -0.0009 0.0006 -0.0001 30 FE2 1s -0.0235 0.0216 0.0226 0.0280 0.0076 0.0127 -0.0079 -0.0174 -0.0115 0.0042 31 FE2 1s -0.0508 0.0438 0.0480 0.0643 0.0258 0.0388 -0.0304 -0.0437 -0.0168 0.0094 32 FE2 1s -0.0679 0.0752 0.0704 0.0648 -0.0215 -0.0181 0.0406 -0.0248 -0.0729 0.0125 33 FE2 1s 0.4855 -0.3640 -0.3810 0.0778 1.1796 1.5547 -1.6956 -1.0880 1.3058 -0.1791 34 FE2 1s 0.4190 -4.4275 -6.5446 -5.3959 -6.0035 2.9834 -3.7109 -3.6028 -3.0136 2.1561 35 FE2 1s 0.3869 -0.4945 -0.3922 -0.5829 -0.7083 0.1973 -0.2986 -0.5405 -0.0756 0.1205 36 FE2 2px 0.0016 -0.0102 -0.0009 0.0162 -0.0019 -0.0012 0.0007 -0.0028 -0.0037 -0.0022 37 FE2 2px 0.0119 -0.0752 -0.0068 0.1194 -0.0144 -0.0092 0.0055 -0.0206 -0.0277 -0.0162 38 FE2 2px -0.0092 -0.0535 -0.0056 0.0686 -0.0169 -0.0089 -0.0050 -0.0104 -0.0154 -0.0397 39 FE2 2px 0.2307 1.2604 -0.1552 -1.3099 0.2098 0.1583 -0.0160 0.1727 0.2403 0.7364 40 FE2 2px 1.0106 0.1015 -0.3932 0.5214 -0.0642 0.6597 0.7044 -0.0520 -0.0815 -0.1126 41 FE2 2pz -0.0002 -0.0005 -0.0016 0.0037 0.0107 0.0082 -0.0079 0.0037 0.0043 -0.0025 42 FE2 2pz -0.0013 -0.0036 -0.0119 0.0273 0.0788 0.0607 -0.0583 0.0274 0.0322 -0.0189 43 FE2 2pz -0.0070 0.0355 0.0357 0.0550 0.0704 0.0269 -0.0143 0.0197 0.0016 -0.0099 44 FE2 2pz 0.1633 -0.5510 -0.4066 -0.8603 -1.3321 0.1491 -0.4414 -1.5996 0.3920 0.2553 45 FE2 2pz 0.5064 -1.4360 -1.7351 -1.7141 -1.9861 0.8202 -1.0847 -1.1443 -0.6171 0.5335 46 FE2 3d0 -0.0102 0.0222 0.0056 0.0204 0.0467 0.0144 0.0004 -0.0480 -0.0132 0.0023 47 FE2 3d0 0.0202 0.0267 0.0209 0.0195 0.0131 0.0398 -0.0230 -0.0539 -0.0065 0.0017 48 FE2 3d0 0.0353 -1.0881 -0.4581 -0.9680 -1.2797 -0.3742 -0.3384 0.4326 1.2617 -0.1511 49 FE2 3d1+ -0.0155 0.0124 0.0163 -0.0424 0.0170 0.0040 -0.0088 -0.0091 -0.0469 0.0341 50 FE2 3d1+ 0.0018 -0.0345 -0.0154 0.0419 -0.0073 0.0029 -0.0061 -0.0137 -0.0550 0.0105 51 FE2 3d1+ 0.3610 0.2303 0.0916 0.1685 0.0707 -0.3031 0.0078 0.3210 1.4275 0.3405 52 FE2 3d2+ 0.0022 0.0220 0.0125 -0.0126 0.0040 -0.0289 -0.0147 0.0135 0.0877 -0.0237 53 FE2 3d2+ 0.0217 0.0085 -0.0061 0.0321 -0.0091 -0.0364 -0.0190 0.0157 0.0654 0.0326 54 FE2 3d2+ -0.1478 -0.3609 -0.2085 -0.0920 -0.0029 0.8712 0.5310 -0.3609 -2.0307 0.4538 55 FE2 4f0 0.0007 0.0006 0.0009 0.0010 -0.0003 -0.0004 0.0009 0.0008 -0.0011 0.0003 56 FE2 4f1+ -0.0002 0.0001 -0.0009 0.0015 -0.0010 0.0000 0.0000 -0.0004 0.0001 -0.0038 57 FE2 4f2+ -0.0001 -0.0007 -0.0010 0.0013 -0.0008 0.0001 -0.0004 -0.0004 -0.0012 -0.0027 58 FE2 4f3+ 0.0001 0.0011 0.0007 0.0018 0.0019 0.0017 -0.0017 -0.0004 0.0011 -0.0004 59 H1 1s -0.0059 0.0015 -0.0011 -0.0277 -0.0878 -0.0242 0.0404 0.0332 -0.0007 -0.1581 60 H1 1s 0.0835 0.0113 0.0666 -0.3058 -0.8282 -0.2071 0.5903 0.1477 -0.2119 -2.1859 61 H23 1s 0.0704 -0.0238 0.0320 -0.0407 -0.1060 -0.0822 0.0489 0.0655 -0.0423 0.1741 62 H23 1s 0.4731 -0.0963 0.3518 -0.2964 -0.8882 -1.0787 0.6218 0.3012 -0.2356 2.2294 63 O1 1s 0.0099 0.0030 0.0236 -0.0486 -0.0747 -0.0086 0.0606 -0.0089 0.0170 -0.0229 64 O1 1s 0.0028 -0.0781 -0.1505 0.5128 0.4001 0.0418 -0.6192 -0.0506 -0.0254 0.1935 65 O1 2px 0.0583 0.0121 0.0434 -0.0400 0.0027 -0.0140 0.0019 -0.0047 0.0478 0.2228 66 O1 2px 0.0988 -0.0125 0.0434 -0.1218 0.0822 -0.0279 0.0113 0.0890 0.1841 0.7213 67 O1 2px -0.3499 -0.2567 -0.4155 0.5542 0.6552 0.3472 -0.9941 0.1816 0.6268 1.7958 68 O1 2pz -0.0518 -0.0106 0.0354 -0.0749 0.0857 -0.0841 -0.0088 0.0321 -0.0222 -0.0005 69 O1 2pz -0.0930 -0.0024 0.1747 -0.1368 0.1897 -0.1952 -0.0226 0.0881 -0.0591 0.0186 70 O1 2pz 0.8622 0.8822 -2.9943 -0.3696 -0.9239 1.3922 0.0103 -0.3668 -1.7817 0.8412 71 O1 3d0 -0.0002 -0.0006 0.0009 -0.0018 0.0075 0.0142 -0.0052 -0.0025 -0.0070 0.0067 72 O1 3d1+ 0.0012 0.0066 -0.0144 -0.0046 0.0030 -0.0033 -0.0005 -0.0018 0.0000 -0.0008 73 O1 3d2+ 0.0024 -0.0010 0.0004 -0.0023 -0.0081 0.0010 -0.0021 0.0065 -0.0044 -0.0157 74 O23 1s 0.0714 0.0009 0.0622 -0.0107 -0.1140 -0.0974 0.0388 -0.0581 -0.0470 0.0378 75 O23 1s -0.2825 0.0494 -0.1586 -0.0737 0.7491 0.9990 -0.3874 0.2389 0.2995 -0.2931 76 O23 2px 0.0723 0.0054 0.0263 -0.0094 0.1099 0.0251 -0.0353 -0.0168 -0.1893 0.0630 77 O23 2px 0.1994 0.0411 0.1421 -0.0821 0.2040 0.1124 -0.0239 -0.0974 -0.4604 0.1970 78 O23 2px -1.5303 -0.8035 -0.4847 0.7096 -1.4017 -0.8609 0.4609 -0.6142 -1.4771 1.4772 79 O23 2py -0.0280 0.0212 -0.0253 0.0140 0.0721 -0.0049 0.0132 0.0772 0.1628 0.1989 80 O23 2py 0.0529 0.1284 0.0969 0.0510 0.1079 -0.0628 0.0572 0.0527 0.4887 0.6692 81 O23 2py 0.8365 0.5286 0.6483 -0.6331 -0.8011 -1.6472 1.1683 -0.3019 0.8638 1.3248 82 O23 2pz 0.0590 0.0082 -0.1204 0.0784 0.0608 -0.0112 0.1443 0.0788 0.0037 -0.0267 83 O23 2pz 0.1562 0.1100 -0.1386 0.2279 0.0778 -0.0065 0.3117 0.2073 -0.0176 -0.0709 84 O23 2pz -1.6383 -2.5136 -1.3646 -1.8242 -0.3284 0.4329 -1.6889 -0.2645 -1.3260 0.5400 85 O23 3d2- 0.0079 -0.0026 0.0029 -0.0112 -0.0099 0.0033 0.0020 0.0183 0.0122 0.0150 86 O23 3d1- 0.0053 0.0140 0.0088 0.0013 -0.0110 -0.0012 -0.0113 0.0036 -0.0003 -0.0024 87 O23 3d0 -0.0002 0.0014 -0.0003 0.0105 0.0111 0.0106 -0.0188 -0.0047 0.0144 -0.0094 88 O23 3d1+ 0.0055 0.0008 0.0035 0.0081 -0.0076 0.0101 0.0058 0.0019 -0.0060 0.0018 89 O23 3d2+ 0.0002 0.0075 0.0032 -0.0097 0.0100 0.0060 0.0085 -0.0026 0.0175 -0.0094 90 N12 1s -0.0008 -0.0114 -0.0556 -0.0206 0.0307 -0.0526 -0.0204 -0.0260 -0.0185 0.0037 91 N12 2px 0.1343 -0.1907 0.1151 0.0471 0.0034 -0.0650 -0.0646 0.0290 0.0174 -0.0430 92 N12 2px 0.5412 -0.8700 0.4398 0.1410 -0.0681 -0.1225 -0.2684 0.4882 0.2739 -0.1570 93 N12 2py 0.0963 0.0650 0.0627 -0.0118 -0.0599 0.0747 -0.0362 0.0824 -0.0608 0.0387 94 N12 2py 0.1685 0.0625 0.1401 -0.2037 -0.4733 0.9284 -0.1376 1.0279 -0.4851 0.0920 95 N12 2pz -0.1131 0.0549 0.0086 0.0415 -0.1291 0.0511 -0.0092 -0.1616 0.0187 0.0819 96 N12 2pz -0.2848 0.1788 0.2301 0.0694 -0.8083 0.8051 -0.0869 -1.6163 0.7145 0.3160 97 N3 1s -0.0055 -0.0189 -0.0279 -0.0058 0.0066 0.0310 0.0500 -0.0063 0.0129 0.0018 98 N3 2px 0.1447 -0.0854 -0.0378 -0.0404 0.0715 -0.0484 0.0172 -0.0546 0.0169 -0.0104 99 N3 2px 0.4421 -0.3804 0.0061 -0.2024 0.4633 -0.0861 0.5131 -0.6089 0.3939 -0.1641 100 N3 2pz 0.0788 0.0010 0.0728 -0.0422 -0.0045 -0.0062 -0.0538 -0.0937 0.0100 -0.0601 101 N3 2pz 0.2773 0.0220 0.2931 -0.1230 -0.1326 -0.1674 -0.6611 -0.7184 0.0244 -0.1496 102 N45 1s 0.0087 0.0062 0.0301 0.0639 0.0008 -0.0072 0.0409 -0.0150 -0.0063 0.0142 103 N45 2px 0.1085 0.0492 -0.1343 0.0266 -0.0502 -0.0180 -0.0484 0.0419 0.1047 -0.0513 104 N45 2px 0.4799 0.3952 -0.5794 0.2096 -0.2020 -0.3219 -0.4046 0.4869 1.2866 -0.3993 105 N45 2py 0.0218 -0.0979 -0.0264 -0.1348 0.0134 0.0479 -0.0313 0.0384 0.0090 0.0224 106 N45 2py -0.1477 -0.4251 -0.0674 -0.9089 0.2409 0.4612 -0.2080 0.3745 -0.4850 0.0523 107 N45 2pz 0.0358 -0.0123 -0.0527 -0.0067 -0.0299 0.0491 -0.0197 0.0315 -0.0367 -0.0391 108 N45 2pz 0.1959 -0.7514 -0.6665 -0.2556 -0.7593 0.2311 -0.1119 0.0940 -0.1150 -0.0825 109 N6 1s -0.0222 0.0360 0.0267 -0.0297 0.0058 -0.0197 -0.0069 -0.0042 0.0022 -0.0124 110 N6 2px 0.0175 0.0705 0.0353 0.0072 0.0180 -0.0037 0.0256 -0.0150 -0.0430 0.0251 111 N6 2px 0.0291 0.5236 0.1772 -0.3226 0.0667 0.0194 0.1512 -0.3084 -0.4365 0.0316 112 N6 2pz -0.1023 -0.0425 -0.0113 -0.0201 -0.0307 -0.0229 -0.0443 0.0344 0.0371 0.0636 113 N6 2pz -0.4442 -0.1889 -0.1156 -0.5839 -0.3371 -0.2695 -0.3635 0.2188 0.6458 0.1441 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2642 0.2817 0.3130 0.3470 0.3722 0.3870 0.6494 0.7175 0.7895 0.8015 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0037 0.0024 0.0175 -0.0144 0.0918 0.0326 0.0316 -0.0039 0.0036 -0.0068 2 FE1 1s -0.0018 -0.0004 0.0363 -0.0253 0.1665 0.0583 0.0941 -0.0106 -0.0059 -0.0036 3 FE1 1s -0.0365 0.0304 0.0562 -0.0669 0.4060 0.1484 -0.0056 -0.0043 0.0762 -0.0689 4 FE1 1s 0.4918 -0.3719 -0.0290 0.4181 -2.6166 -1.6848 0.3686 0.0171 -0.9582 -0.4190 5 FE1 1s -2.5193 3.1354 1.0419 1.9484 -3.4609 12.6807 1.9151 -0.3436 3.5595 2.8544 6 FE1 1s -0.0830 0.1886 -0.2936 0.1878 -0.3080 0.7644 -0.0680 -0.0392 0.0540 0.0026 7 FE1 2px 0.0011 -0.0014 0.0001 -0.0177 -0.0032 0.0041 0.0023 0.0038 -0.0140 0.0058 8 FE1 2px 0.0076 -0.0103 0.0007 -0.1296 -0.0232 0.0304 0.0168 0.0285 -0.1048 0.0435 9 FE1 2px 0.0330 -0.0041 0.0023 -0.1375 -0.0273 0.0231 -0.0083 -0.0165 0.0638 -0.0303 10 FE1 2px -0.9774 -0.6604 -0.0878 2.2142 0.4614 -0.3802 0.0836 0.3644 -0.2477 0.1256 11 FE1 2px 0.0674 0.4784 -0.0551 1.0478 0.2145 -0.5548 -0.1214 -0.3342 0.4144 -0.1699 12 FE1 2pz -0.0018 0.0013 -0.0029 0.0030 -0.0166 0.0056 0.0127 -0.0013 -0.0092 -0.0050 13 FE1 2pz -0.0132 0.0092 -0.0213 0.0218 -0.1217 0.0409 0.0948 -0.0097 -0.0688 -0.0376 14 FE1 2pz -0.0118 0.0090 -0.0383 0.0351 -0.1730 -0.0042 -0.0652 0.0093 0.0349 0.0807 15 FE1 2pz 0.0397 -0.0673 1.4267 -0.6890 3.3282 0.2744 0.4785 -0.0906 0.4616 -0.1469 16 FE1 2pz 0.4645 -0.7043 0.0892 -0.5510 0.8792 -2.9759 -0.5135 0.1355 -0.5867 -0.6346 17 FE1 3d0 -0.0078 0.0222 -0.0598 0.0262 -0.0543 0.0655 -0.1437 0.0194 0.0907 0.3118 18 FE1 3d0 -0.0005 0.0206 -0.0863 0.0018 0.0228 0.0258 0.1958 -0.0262 -0.1255 -0.4610 19 FE1 3d0 0.4476 -0.8698 -0.6430 -0.1536 -1.1348 -2.9234 -1.2472 0.2605 -1.0590 0.1891 20 FE1 3d1+ 0.0828 0.0109 0.0052 0.0122 -0.0029 0.0044 -0.0112 -0.0260 0.1452 -0.0973 21 FE1 3d1+ 0.0867 -0.0052 0.0010 0.0537 0.0165 -0.0182 0.0566 0.0904 -0.4602 0.2471 22 FE1 3d1+ -1.6622 0.8841 -0.0917 -2.3240 -0.3257 -0.1214 -0.1438 -0.5023 0.7442 -0.3337 23 FE1 3d2+ 0.0694 -0.0720 -0.0036 -0.0048 -0.0098 0.0006 0.0026 0.0523 -0.0265 -0.0058 24 FE1 3d2+ 0.1022 -0.0838 0.0052 -0.0038 -0.0078 0.0381 -0.0279 -0.1075 0.1807 -0.0336 25 FE1 3d2+ -2.2320 1.9855 -0.0241 0.5624 0.3063 -0.5733 0.0311 -0.2971 -0.1691 -0.0400 26 FE1 4f0 0.0004 -0.0005 -0.0028 -0.0007 0.0020 -0.0012 -0.0036 0.0005 0.0009 0.0044 27 FE1 4f1+ -0.0003 0.0003 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 0.0016 -0.0015 28 FE1 4f2+ -0.0002 0.0013 0.0001 0.0038 0.0010 -0.0005 0.0003 0.0006 -0.0008 0.0000 29 FE1 4f3+ 0.0010 -0.0006 0.0005 -0.0005 0.0032 -0.0002 0.0004 -0.0001 -0.0003 -0.0011 30 FE2 1s 0.0065 0.0024 -0.0973 0.0000 -0.0029 -0.0218 0.0109 0.0009 -0.0053 0.0020 31 FE2 1s 0.0124 0.0075 -0.2033 -0.0021 -0.0041 -0.0583 0.0733 0.0000 0.0163 0.0399 32 FE2 1s 0.0277 -0.0026 -0.3435 0.0084 -0.0206 -0.0277 -0.1820 0.0128 -0.1452 -0.1457 33 FE2 1s -0.1630 0.2464 2.6297 0.1200 -0.1074 0.8634 1.8295 -0.2198 1.0148 0.3232 34 FE2 1s 2.2724 -3.1042 -0.9177 -2.0380 3.3646 -12.5980 -2.3121 0.4064 -3.6340 -2.8244 35 FE2 1s 0.1067 -0.1836 0.0676 -0.1965 0.5370 -0.7465 -0.1419 0.0464 -0.0393 -0.0155 36 FE2 2px -0.0097 -0.0112 -0.0006 0.0127 0.0030 -0.0014 -0.0007 -0.0186 -0.0044 0.0016 37 FE2 2px -0.0721 -0.0832 -0.0043 0.0944 0.0228 -0.0104 -0.0050 -0.1411 -0.0332 0.0118 38 FE2 2px -0.0503 -0.0417 -0.0005 0.0677 0.0128 -0.0067 0.0051 0.0930 0.0209 -0.0088 39 FE2 2px 0.7712 0.3134 0.0195 -1.9604 -0.4370 0.3854 -0.0757 -0.4221 0.2038 -0.0698 40 FE2 2px 0.7647 0.8081 0.0476 -0.6851 -0.1254 -0.0415 0.0569 0.6641 -0.0818 0.0848 41 FE2 2pz -0.0003 0.0025 -0.0116 0.0027 -0.0020 0.0155 -0.0235 0.0015 -0.0075 -0.0016 42 FE2 2pz -0.0022 0.0184 -0.0859 0.0200 -0.0148 0.1160 -0.1776 0.0111 -0.0573 -0.0120 43 FE2 2pz 0.0067 0.0103 -0.1461 0.0124 -0.0341 0.0121 0.0871 -0.0069 0.0104 -0.0279 44 FE2 2pz -0.0982 -0.1017 3.1053 -0.4293 1.4867 -0.5102 0.4715 -0.0736 0.3807 -0.1315 45 FE2 2pz 0.5511 -0.7564 -0.1301 -0.5464 1.1696 -3.0259 -0.0682 0.0700 -0.3131 -0.1200 46 FE2 3d0 0.0156 -0.0188 0.0699 -0.0222 0.1108 -0.1023 -0.1273 0.0270 0.1339 0.3592 47 FE2 3d0 0.0140 -0.0040 -0.0730 0.0030 0.0018 0.0624 0.2413 -0.0541 -0.2931 -0.7789 48 FE2 3d0 -0.7724 0.7456 1.9365 0.0893 -0.0363 3.0189 0.4738 -0.0985 1.5696 1.6889 49 FE2 3d1+ 0.0142 -0.0475 0.0042 -0.0141 -0.0051 0.0370 -0.0107 -0.1814 -0.0800 0.1256 50 FE2 3d1+ -0.0212 -0.0350 0.0031 0.0425 0.0042 0.0186 0.0366 0.6177 0.2326 -0.2845 51 FE2 3d1+ -0.3833 1.6253 -0.1514 -1.8077 -0.1883 -0.7298 -0.1265 -1.0333 -0.1039 0.2152 52 FE2 3d2+ -0.0412 -0.0164 -0.0161 -0.0117 0.0036 -0.0696 -0.0088 -0.0489 0.0796 -0.1692 53 FE2 3d2+ -0.0462 0.0018 0.0014 0.0072 -0.0024 0.0621 0.0263 0.2518 -0.1358 0.3538 54 FE2 3d2+ 1.7547 0.3172 0.2779 -0.0154 -0.1409 0.8719 0.0342 -0.0955 -0.0822 -0.2870 55 FE2 4f0 0.0004 -0.0001 -0.0001 0.0003 -0.0042 -0.0028 0.0009 -0.0003 -0.0031 -0.0043 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0020 0.0009 -0.0008 57 FE2 4f2+ -0.0023 -0.0026 -0.0002 0.0018 0.0003 0.0001 0.0001 0.0015 -0.0003 0.0004 58 FE2 4f3+ -0.0002 0.0004 -0.0028 0.0001 -0.0002 0.0008 0.0003 -0.0003 0.0001 -0.0001 59 H1 1s 0.0475 0.0227 -0.0351 -0.0128 0.0060 -0.0171 0.0832 0.0699 0.0874 -0.1516 60 H1 1s 0.7063 0.7624 -0.9950 -0.0146 0.9962 0.0787 -0.3466 -0.0561 -0.0759 0.2746 61 H23 1s -0.0518 -0.0293 -0.0681 -0.0072 0.0231 0.0658 0.1758 -0.1025 -0.1794 -0.0836 62 H23 1s -0.6005 -0.7029 -2.1448 -0.4355 1.9420 0.7678 -0.7077 0.1558 0.2175 0.1351 63 O1 1s 0.0370 0.0586 0.0131 0.0376 -0.0231 -0.0296 -0.0182 0.0145 0.0112 0.0042 64 O1 1s -0.4561 -0.9274 0.0589 -0.4034 -0.0825 0.1762 -0.0230 0.1454 0.1499 -0.1785 65 O1 2px -0.0454 -0.0632 0.1524 0.0144 -0.1785 -0.0574 0.0772 0.0433 0.0384 -0.0651 66 O1 2px -0.1149 -0.1035 0.4693 0.1320 -0.4872 -0.1106 0.0136 0.0733 0.0951 0.0551 67 O1 2px -1.0646 -1.9829 0.9740 -0.4242 -1.1121 0.2369 0.2652 0.0244 0.0507 0.1006 68 O1 2pz 0.0857 0.0261 0.1127 -0.1628 0.0630 0.0312 0.0130 0.0521 -0.0250 0.0300 69 O1 2pz 0.2351 0.0773 0.2501 -0.5227 0.1342 0.0103 0.0578 0.0359 0.0651 0.0081 70 O1 2pz 2.3735 -1.4439 -0.8195 -0.7200 -0.1217 -2.4733 -0.7819 0.6329 -1.6009 -0.9057 71 O1 3d0 -0.0036 0.0077 0.0021 0.0030 0.0058 0.0048 -0.0237 0.0002 0.0075 0.0483 72 O1 3d1+ -0.0003 0.0023 0.0106 -0.0096 0.0135 -0.0022 0.0097 0.0225 -0.0019 0.0061 73 O1 3d2+ -0.0015 -0.0053 0.0035 -0.0054 -0.0096 -0.0012 0.0232 0.0159 0.0173 -0.0473 74 O23 1s -0.0414 -0.0628 0.0114 -0.0224 -0.0631 -0.0297 -0.0371 -0.0061 -0.0090 0.0246 75 O23 1s 0.4947 0.9311 0.2486 0.3925 0.1004 -0.1779 -0.0080 -0.1438 -0.2646 -0.1387 76 O23 2px -0.1086 -0.0226 -0.1606 -0.0556 0.1742 0.0999 -0.0665 -0.0853 -0.1504 0.1529 77 O23 2px -0.2319 0.0626 -0.4777 -0.0970 0.5059 0.2078 -0.0228 0.1453 0.2371 -0.2486 78 O23 2px -1.2727 -0.7026 -0.9348 -0.4954 0.8897 1.1645 -0.2172 -0.2931 -0.3333 -0.2275 79 O23 2py 0.0417 -0.0351 -0.2833 -0.0317 0.3026 0.0884 -0.1563 0.1229 0.1721 -0.0739 80 O23 2py 0.1237 -0.0934 -0.8616 -0.0404 0.8866 0.2311 -0.0313 -0.0098 -0.0962 -0.0810 81 O23 2py -0.4008 -1.7858 -2.0291 -0.6375 1.6010 0.4370 -0.4683 0.2313 0.1765 -0.1450 82 O23 2pz -0.0912 -0.0534 0.2205 0.1128 0.2189 0.0009 0.0193 -0.0512 0.0401 -0.0108 83 O23 2pz -0.2508 -0.1583 0.4963 0.3698 0.5441 -0.1180 0.1111 -0.0360 0.1441 0.0229 84 O23 2pz -0.3109 -1.0995 -2.2423 -0.2781 0.5783 -7.7525 -1.7767 -0.2584 -2.6074 -1.9736 85 O23 3d2- 0.0082 0.0103 0.0058 0.0108 -0.0112 -0.0074 0.0404 -0.0114 -0.0259 -0.0569 86 O23 3d1- -0.0085 0.0122 -0.0173 -0.0076 -0.0279 0.0072 -0.0086 0.0369 -0.0298 0.0011 87 O23 3d0 0.0065 -0.0072 0.0003 -0.0029 0.0095 -0.0078 -0.0483 0.0099 0.0310 0.0583 88 O23 3d1+ 0.0124 -0.0089 -0.0073 0.0145 -0.0150 0.0172 -0.0088 -0.0145 -0.0034 0.0120 89 O23 3d2+ 0.0131 0.0117 -0.0055 0.0076 0.0095 -0.0151 -0.0254 0.0295 0.0537 -0.0175 90 N12 1s 0.0112 0.0205 -0.0048 0.0493 -0.0091 -0.0159 0.0549 0.0161 -0.0999 0.0210 91 N12 2px 0.0837 -0.0607 -0.0188 0.0559 -0.0522 -0.0742 -0.2171 0.0135 0.1472 0.0233 92 N12 2px 1.1875 -1.1700 0.1048 -0.1047 0.1661 -0.2325 0.1812 0.2847 -0.7467 0.1834 93 N12 2py -0.0467 0.0508 -0.0363 0.0425 -0.1083 -0.1470 -0.4423 -0.0805 0.5666 -0.1042 94 N12 2py -1.0801 0.3218 0.1243 -0.2891 0.4330 -0.9462 0.1896 0.0805 -0.8289 0.0512 95 N12 2pz 0.0713 0.0234 -0.0264 0.0872 -0.0641 -0.0380 -0.2273 -0.0863 0.3518 -0.1082 96 N12 2pz 0.3919 -0.2245 -0.0066 0.4196 0.4035 0.7354 0.7890 0.1173 -0.6071 0.0065 97 N3 1s -0.0073 -0.0249 -0.0050 -0.0445 -0.0224 0.0041 0.0071 -0.0240 0.0580 -0.0296 98 N3 2px -0.0262 0.0356 0.0195 0.0171 0.0544 0.0693 0.1305 -0.0827 0.1462 -0.1092 99 N3 2px -0.6630 0.2342 -0.1196 0.0591 -0.1202 0.3732 0.1173 0.1297 -0.2316 0.2252 100 N3 2pz -0.0580 -0.0166 -0.0379 -0.0745 -0.0547 -0.0847 -0.1002 0.1643 -0.3122 0.1589 101 N3 2pz -0.3259 0.5519 -0.0048 -0.2814 0.2000 0.2354 0.3221 -0.3800 0.5933 -0.3928 102 N45 1s 0.0163 0.0428 0.0217 -0.0288 -0.0025 -0.0202 0.0741 -0.0908 0.0271 0.0387 103 N45 2px -0.0342 0.0282 0.0907 -0.0434 -0.0075 0.1317 -0.3130 0.0276 -0.1358 -0.0759 104 N45 2px -0.8001 0.0156 -0.2326 -0.1819 -0.2045 0.1811 0.3405 -0.7305 0.2995 0.4988 105 N45 2py 0.0212 0.0483 0.1753 0.0243 0.0066 0.2678 -0.5198 0.5081 -0.1509 -0.2501 106 N45 2py 0.4631 -0.1191 -0.0933 0.2670 -0.4082 1.3674 0.6801 -0.5668 0.6089 0.6087 107 N45 2pz -0.0051 -0.0803 -0.1054 0.0053 -0.0191 -0.0260 0.2847 -0.3305 0.1515 0.1765 108 N45 2pz 0.0323 0.0079 0.5961 0.3303 -0.0673 0.9955 -0.6392 0.6871 -0.0626 -0.0398 109 N6 1s -0.0205 -0.0392 0.0098 0.0261 0.0030 0.0027 0.0448 0.0819 0.0363 0.0129 110 N6 2px 0.0500 0.0172 -0.0912 -0.0251 -0.0156 -0.0832 0.3497 0.4019 0.2336 0.0864 111 N6 2px 0.3059 -0.4910 0.1327 -0.0607 0.1623 -0.3517 -0.4463 -0.7389 -0.4650 -0.3828 112 N6 2pz -0.0014 0.0889 -0.0510 -0.0311 -0.0096 -0.0341 0.1644 0.3001 0.1018 0.0923 113 N6 2pz -0.3762 0.2827 0.2221 -0.3444 -0.0786 0.2153 -0.4113 -0.6527 -0.1273 0.0371 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8383 0.8957 0.9976 1.1066 1.1530 1.1790 1.2102 1.2174 1.2455 1.2710 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0012 0.0016 -0.0019 -0.0017 0.0140 -0.0034 0.0002 -0.0398 0.0028 -0.0048 2 FE1 1s -0.0546 -0.0271 -0.0111 -0.0053 0.0354 -0.0061 0.0029 -0.0984 0.0045 -0.0082 3 FE1 1s 0.2583 0.1436 0.0244 0.0007 0.0418 -0.0146 -0.0103 -0.1056 0.0182 -0.0297 4 FE1 1s -1.3921 -1.1281 -0.1496 0.0347 -0.9533 -0.0900 0.0722 0.9833 -0.0368 0.1232 5 FE1 1s 3.0841 3.7721 0.4219 0.0297 -0.9830 -0.0150 -0.3686 1.6815 0.0772 0.3783 6 FE1 1s -0.1110 -0.0485 0.0075 -0.0235 0.1488 -0.1338 0.0330 -0.1910 -0.0272 0.0229 7 FE1 2px -0.0012 0.0120 0.0012 0.0027 0.0014 -0.0009 0.0054 -0.0002 0.0006 0.0043 8 FE1 2px -0.0091 0.0904 0.0090 0.0202 0.0109 -0.0069 0.0411 -0.0018 0.0047 0.0326 9 FE1 2px -0.0077 -0.0424 -0.0013 -0.0099 -0.0019 -0.0088 -0.0265 0.0054 0.0022 -0.0274 10 FE1 2px 0.1483 -0.1228 -0.2172 0.1695 -0.1060 0.2795 -0.1512 -0.1323 0.1129 -0.0790 11 FE1 2px 0.0761 -0.4327 0.1352 -0.0374 0.0717 -0.2226 0.1786 0.1687 -0.2334 0.1425 12 FE1 2pz -0.0154 -0.0110 -0.0021 -0.0001 -0.0007 0.0040 0.0010 0.0037 -0.0022 0.0016 13 FE1 2pz -0.1151 -0.0828 -0.0156 -0.0008 -0.0049 0.0304 0.0075 0.0281 -0.0169 0.0118 14 FE1 2pz -0.0085 0.0232 0.0059 0.0018 -0.0130 -0.0082 -0.0045 0.0491 0.0055 0.0032 15 FE1 2pz 0.8114 0.4778 0.0735 -0.0441 0.7430 -0.1579 -0.0023 -1.4072 0.1059 -0.2215 16 FE1 2pz 0.1778 -0.2413 -0.0328 0.0320 0.0691 0.1967 0.0031 -0.2266 -0.0589 -0.0663 17 FE1 3d0 -0.2197 -0.0108 -0.0017 0.0009 0.0026 -0.0801 0.0055 -0.3432 0.0124 -0.0389 18 FE1 3d0 0.3537 0.0260 0.0035 0.0042 -0.1054 0.1618 -0.0127 0.8505 -0.0325 0.1021 19 FE1 3d0 -1.5544 -0.9758 -0.1536 0.0384 0.1812 0.3562 0.0523 -0.3999 -0.1767 -0.0240 20 FE1 3d1+ -0.0590 0.0391 -0.3073 -0.0446 -0.0993 0.2794 -0.0365 -0.0729 -0.1352 -0.0037 21 FE1 3d1+ 0.1045 0.0307 0.6316 0.0640 0.2222 -0.6250 0.0424 0.1548 0.3067 -0.0416 22 FE1 3d1+ -0.1493 -0.3780 -0.7748 -0.2692 0.0257 -0.0514 0.2430 0.1024 0.0325 -0.3830 23 FE1 3d2+ -0.0325 0.1230 -0.4167 -0.2243 0.0791 -0.2278 0.0223 0.0667 0.1306 -0.1116 24 FE1 3d2+ 0.0736 -0.3165 0.8757 0.5068 -0.1746 0.5060 -0.0323 -0.1374 -0.3259 0.3259 25 FE1 3d2+ -0.2039 0.2598 -1.1711 -0.6027 0.0873 -0.2763 0.1185 0.0837 0.4614 -0.8489 26 FE1 4f0 -0.0038 -0.0015 -0.0003 0.0002 -0.0023 0.0008 0.0002 0.0065 -0.0005 0.0006 27 FE1 4f1+ -0.0012 0.0009 -0.0007 0.0014 0.0006 -0.0014 0.0003 0.0002 -0.0004 0.0000 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0011 -0.0007 0.0024 0.0017 -0.0007 -0.0012 0.0016 29 FE1 4f3+ 0.0003 -0.0004 0.0002 0.0000 0.0002 -0.0012 0.0002 -0.0029 0.0005 -0.0008 30 FE2 1s -0.0155 -0.0141 -0.0035 0.0009 -0.0075 0.0118 0.0010 0.0539 -0.0029 0.0056 31 FE2 1s -0.0337 -0.0247 -0.0089 0.0023 -0.0195 0.0344 0.0014 0.1585 -0.0015 0.0108 32 FE2 1s -0.0666 -0.0859 -0.0091 0.0008 -0.0095 0.0155 0.0080 0.0473 -0.0366 0.0323 33 FE2 1s 1.0395 0.7569 0.1254 -0.0109 -0.5063 -0.6080 -0.0286 -0.6661 0.2700 -0.1928 34 FE2 1s -2.9401 -3.5859 -0.4297 0.0064 0.5305 -0.0892 0.3829 -1.9363 -0.2216 -0.3360 35 FE2 1s 0.1116 0.0290 -0.0015 0.0117 0.0648 0.1890 -0.0427 0.2506 0.0721 -0.0446 36 FE2 2px -0.0009 0.0067 -0.0056 0.0040 0.0002 0.0014 0.0067 0.0006 -0.0033 0.0055 37 FE2 2px -0.0065 0.0510 -0.0427 0.0309 0.0016 0.0111 0.0519 0.0050 -0.0257 0.0424 38 FE2 2px 0.0053 -0.0372 0.0205 -0.0478 -0.0061 0.0005 -0.0442 -0.0088 0.0313 -0.0297 39 FE2 2px -0.0870 0.0531 0.1286 0.5028 -0.0038 0.0559 -0.0405 -0.0441 0.1343 -0.0829 40 FE2 2px 0.1523 -0.2236 0.1525 -0.3038 0.0105 -0.0637 -0.1879 0.0606 -0.4806 -0.0145 41 FE2 2pz -0.0096 -0.0049 -0.0005 0.0001 -0.0030 -0.0001 0.0000 0.0016 0.0001 -0.0002 42 FE2 2pz -0.0732 -0.0375 -0.0039 0.0010 -0.0234 -0.0012 -0.0001 0.0122 0.0009 -0.0015 43 FE2 2pz 0.0456 0.0099 0.0009 0.0003 -0.0056 0.0132 0.0015 0.0702 -0.0107 0.0167 44 FE2 2pz 0.6635 0.3799 0.0611 -0.0179 0.0369 -0.5192 0.0140 -1.4535 0.1753 -0.2871 45 FE2 2pz -0.4071 -0.4984 -0.0568 0.0051 0.1297 0.1191 -0.0015 0.0245 0.1874 -0.1722 46 FE2 3d0 -0.1551 0.0022 -0.0077 0.0098 -0.1431 0.0169 0.0027 0.2167 -0.0252 0.0366 47 FE2 3d0 0.3367 -0.0273 0.0140 -0.0240 0.3261 -0.0924 0.0004 -0.6734 0.0686 -0.1111 48 FE2 3d0 0.8244 1.3176 0.1489 -0.0012 -0.0074 -0.0930 -0.0583 -0.1413 -0.1076 0.1427 49 FE2 3d1+ 0.1538 -0.1936 0.0441 -0.3886 -0.0740 0.1351 -0.0089 -0.0555 0.0845 -0.0790 50 FE2 3d1+ -0.3255 0.3980 -0.0728 0.9490 0.1746 -0.3202 0.0069 0.1417 -0.2440 0.2013 51 FE2 3d1+ 0.3174 -0.7106 -0.2980 -0.2822 -0.0363 0.0740 0.5785 0.0078 0.3006 -0.4391 52 FE2 3d2+ -0.2500 0.2951 0.2253 -0.2324 -0.0296 0.0373 -0.0982 -0.0274 0.0475 -0.0151 53 FE2 3d2+ 0.5813 -0.7537 -0.5207 0.5591 0.0772 -0.0979 0.2462 0.0781 -0.1672 0.0425 54 FE2 3d2+ -0.6733 1.4351 0.5022 -0.1299 -0.0503 0.0604 -0.8503 -0.1458 -0.0368 0.0533 55 FE2 4f0 0.0001 -0.0018 -0.0004 0.0004 -0.0019 0.0015 0.0005 0.0082 -0.0004 0.0009 56 FE2 4f1+ -0.0003 -0.0007 -0.0018 -0.0032 -0.0009 0.0020 0.0007 -0.0006 -0.0018 -0.0027 57 FE2 4f2+ 0.0007 -0.0018 0.0013 -0.0033 0.0002 -0.0014 -0.0031 0.0001 -0.0001 -0.0013 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0007 0.0003 0.0045 0.0003 0.0010 59 H1 1s 0.0123 -0.1185 -0.0934 0.3512 -0.7989 0.0650 -0.2582 -0.2612 0.6356 -0.4066 60 H1 1s 0.1087 -0.0751 0.3406 -0.9548 1.5110 -0.3067 0.5367 0.5623 -1.3712 0.9376 61 H23 1s 0.0833 0.1245 0.0684 -0.2764 -1.1525 -0.8612 0.3171 0.2021 -0.6069 0.3783 62 H23 1s -0.1832 0.1660 -0.3064 0.8319 2.0052 1.8590 -0.6259 -0.5675 1.1632 -0.8032 63 O1 1s -0.0067 -0.0147 -0.0288 0.1351 -0.0206 0.0543 -0.0058 -0.0289 0.0120 -0.0057 64 O1 1s 0.0822 -0.1069 0.0046 0.0579 -0.2201 -0.0200 -0.0440 -0.0827 0.2465 -0.0512 65 O1 2px -0.0332 0.0089 -0.0557 0.0102 0.2530 0.0400 0.0184 0.0804 -0.2849 0.1013 66 O1 2px -0.0447 -0.0125 -0.0779 0.3937 -0.2346 0.1307 0.0319 -0.0996 0.1213 -0.0083 67 O1 2px -0.1043 0.0746 -0.2399 0.8901 -0.9089 0.3935 -0.2687 -0.4877 0.9353 -0.5175 68 O1 2pz 0.0172 -0.0024 -0.0903 0.0732 0.0209 -0.0759 0.0538 0.1362 0.0217 0.1135 69 O1 2pz 0.1285 0.1240 0.0306 0.1653 0.1409 -0.2236 -0.0230 -0.1769 0.0162 -0.2218 70 O1 2pz -1.5221 -0.8020 0.4773 0.1176 0.0878 0.2179 -0.2433 -0.5478 -0.1676 0.5543 71 O1 3d0 0.0007 -0.0189 0.0220 0.0041 0.0421 -0.0066 0.0196 0.0089 -0.0693 0.0470 72 O1 3d1+ 0.0189 0.0153 -0.0128 0.0488 0.0363 -0.0781 0.0154 -0.0117 0.0203 -0.0093 73 O1 3d2+ 0.0055 -0.0150 -0.0249 0.0677 -0.1106 0.0169 -0.0473 -0.0336 0.0759 -0.0553 74 O23 1s -0.0161 -0.0014 0.0291 -0.1330 0.0105 -0.0786 0.0062 0.0224 0.0004 -0.0064 75 O23 1s 0.1895 0.1687 0.0008 -0.0295 -0.3508 -0.2163 0.0642 0.0123 -0.2722 0.0508 76 O23 2px 0.1084 -0.0500 0.1394 0.0875 -0.1790 -0.1944 -0.0325 0.0251 -0.0392 -0.0050 77 O23 2px -0.0527 0.0099 -0.1911 0.0497 0.1177 0.2342 -0.0088 -0.0302 -0.0967 0.0787 78 O23 2px -0.5205 1.4375 -0.6387 0.2804 0.4884 0.7425 -0.4359 -0.3576 1.0099 -0.9057 79 O23 2py -0.1028 0.0967 -0.1458 -0.0081 -0.3532 -0.2055 0.0457 0.0142 -0.2388 0.0698 80 O23 2py 0.1835 -0.0136 0.0192 0.4067 0.2239 0.3618 0.0557 -0.0555 0.0486 0.0410 81 O23 2py 0.3959 -0.7706 0.1122 0.7687 0.9777 0.9388 -0.1305 -0.1547 0.5278 -0.0731 82 O23 2pz -0.0341 0.0029 0.0824 -0.0743 -0.0797 0.1260 -0.0554 0.1824 -0.1016 0.0336 83 O23 2pz 0.3105 0.1778 0.0178 -0.1613 0.0326 0.1514 -0.0136 -0.5608 0.1768 -0.0831 84 O23 2pz -2.7188 -3.5658 -1.0025 -0.1397 0.4284 -0.2349 0.7005 -0.6117 -0.2253 -0.6295 85 O23 3d2- 0.0059 0.0430 -0.0152 -0.0522 -0.1335 -0.1100 0.0411 0.0356 -0.0734 0.0450 86 O23 3d1- -0.0364 0.0055 0.0271 0.0566 0.0090 -0.0409 0.0073 0.0766 0.0029 0.0198 87 O23 3d0 -0.0490 0.0243 -0.0196 -0.0057 0.0543 0.0423 -0.0221 -0.0402 0.0622 -0.0447 88 O23 3d1+ 0.0081 -0.0294 -0.0825 0.0013 0.0049 -0.0244 0.0141 0.0487 0.0073 -0.0020 89 O23 3d2+ -0.0637 0.0484 -0.0701 0.0247 0.0804 0.0557 -0.0406 -0.0133 0.0211 -0.0299 90 N12 1s -0.0751 -0.0094 -0.0109 -0.0015 -0.0028 0.0117 -0.0010 0.0002 0.0041 -0.0075 91 N12 2px 0.2874 0.0980 0.1773 0.0670 0.1035 -0.2674 -0.2646 -0.0294 0.0606 -0.1929 92 N12 2px -0.3924 -0.1401 0.2139 0.0913 0.0897 0.1095 0.1413 -0.1248 -0.1188 0.2966 93 N12 2py 0.4831 0.1010 -0.0700 -0.0938 0.0485 -0.0910 0.2529 -0.1644 -0.0515 0.1946 94 N12 2py -0.8287 -0.3632 -0.4169 -0.1215 0.1879 0.0267 -0.0817 -0.1519 0.2518 -0.4589 95 N12 2pz 0.2774 0.0425 0.1146 0.0148 -0.0772 -0.0688 -0.1035 0.3198 0.0892 -0.0621 96 N12 2pz -0.4502 -0.0811 0.0334 0.0141 -0.0252 -0.1176 0.0152 -0.1571 0.0615 0.0878 97 N3 1s -0.0367 -0.0671 0.0028 -0.0006 0.0072 -0.0187 0.0058 0.0122 -0.0018 0.0062 98 N3 2px -0.1656 -0.2524 -0.0969 -0.0162 -0.1089 0.2190 0.0878 0.0535 -0.2258 0.2102 99 N3 2px 0.3397 0.4188 -0.1019 -0.0778 0.0035 -0.2901 -0.0460 0.1398 0.3389 -0.2698 100 N3 2pz 0.2581 0.4062 -0.0656 0.0487 -0.1777 0.3994 -0.0105 -0.0936 -0.1809 0.0981 101 N3 2pz -0.4003 -0.7281 -0.0922 -0.1049 0.1224 -0.4476 0.1329 0.1892 0.0904 -0.0980 102 N45 1s 0.0180 0.0517 -0.0074 0.0175 0.0047 -0.0001 0.0024 -0.0039 0.0186 -0.0006 103 N45 2px -0.0198 -0.1783 -0.0102 -0.0583 0.0082 -0.0544 -0.7693 0.2487 -0.6251 -0.6427 104 N45 2px 0.3269 0.0326 -0.0680 -0.0637 0.0001 0.1247 0.8482 -0.0390 0.6634 0.5959 105 N45 2py -0.1463 -0.1575 0.1736 -0.2205 -0.0825 0.2651 0.6191 0.3204 0.3176 -0.1651 106 N45 2py 0.1294 1.0001 0.1482 0.1234 0.0429 -0.0149 -0.7357 -0.0768 -0.1350 0.2141 107 N45 2pz 0.0391 0.2576 0.0054 0.2209 0.0415 0.2327 0.3200 0.6156 0.1147 -0.5873 108 N45 2pz -0.1401 -0.0404 0.0697 -0.0996 0.0474 -0.2294 -0.3194 -0.6053 -0.3992 0.6779 109 N6 1s 0.0209 -0.0103 0.0120 -0.0173 0.0008 0.0001 -0.0084 0.0011 -0.0095 -0.0027 110 N6 2px 0.1054 -0.0256 0.1736 -0.2268 -0.0206 0.0089 0.2163 -0.1705 -0.2418 -0.3639 111 N6 2px -0.3304 0.0324 -0.0099 0.0783 -0.0450 0.0394 -0.1851 -0.0758 0.3565 0.3085 112 N6 2pz 0.0881 -0.0579 0.0074 -0.2139 0.0025 0.0857 -0.4598 0.2346 0.2917 0.4024 113 N6 2pz -0.0870 -0.0049 -0.0796 0.0920 0.0109 -0.0371 0.4743 -0.2845 -0.1313 -0.4055 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2771 1.2974 1.3222 1.3275 1.3827 1.4177 1.4459 1.4585 1.6356 2.1304 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0395 0.0052 0.0038 -0.0040 -0.0069 -0.0005 -0.0035 -0.0014 0.0233 0.0368 2 FE1 1s -0.0988 0.0096 -0.0050 0.0058 -0.0260 -0.0038 -0.0367 -0.0156 0.0174 0.1517 3 FE1 1s -0.1016 0.0294 0.0784 -0.0867 0.0228 0.0121 0.1397 0.0601 0.2817 -0.1531 4 FE1 1s 0.2585 -0.1230 -0.4528 0.4764 -0.0589 -0.0193 -0.7602 -0.3208 -1.7807 0.5162 5 FE1 1s 2.7435 -0.4232 -0.1269 0.3452 0.6344 0.1436 4.4568 1.8685 0.3462 3.2544 6 FE1 1s 0.2546 -0.0496 -0.1928 0.1940 0.0665 0.0030 0.1781 0.0704 0.1106 0.3675 7 FE1 2px 0.0015 -0.0004 -0.0067 -0.0041 0.0074 0.0376 -0.0021 -0.0055 0.0009 0.0012 8 FE1 2px 0.0113 -0.0033 -0.0515 -0.0316 0.0568 0.2890 -0.0165 -0.0418 0.0071 0.0092 9 FE1 2px -0.0102 -0.0161 0.0650 0.0384 -0.0323 -0.2503 0.0322 -0.0090 -0.0068 -0.0116 10 FE1 2px 0.0924 0.1050 -0.3014 -0.1496 -0.0882 0.5703 -0.4749 1.0360 0.0233 0.0382 11 FE1 2px -0.1189 0.4013 0.1764 0.1167 -0.2544 0.1022 0.0564 -0.1959 -0.0118 0.0036 12 FE1 2pz -0.0003 -0.0002 0.0022 -0.0023 -0.0040 0.0012 0.0153 0.0053 0.0173 0.0150 13 FE1 2pz -0.0027 -0.0014 0.0165 -0.0174 -0.0305 0.0091 0.1180 0.0411 0.1344 0.1188 14 FE1 2pz 0.0696 -0.0115 -0.0307 0.0334 0.0284 -0.0054 -0.0708 -0.0243 -0.2032 -0.1118 15 FE1 2pz -1.0475 0.2015 0.2802 -0.3367 -0.0085 0.0294 0.2579 0.1174 1.1509 -0.8493 16 FE1 2pz -0.5459 0.1453 0.5019 -0.5327 -0.1840 -0.0306 -0.8657 -0.3523 -0.1893 -1.0820 17 FE1 3d0 -0.2721 0.0476 0.0706 -0.0762 -0.0345 -0.0154 -0.2030 -0.0798 0.0896 -0.0310 18 FE1 3d0 0.6839 -0.1220 -0.1711 0.1892 0.0808 0.0355 0.5244 0.2064 -0.1858 0.1719 19 FE1 3d0 -0.6526 0.1663 0.6134 -0.6497 -0.2983 0.0039 -0.8100 -0.3488 -1.0202 0.1548 20 FE1 3d1+ 0.0148 0.2096 -0.1488 -0.0678 0.2309 0.0563 -0.0172 -0.0257 0.0041 0.0013 21 FE1 3d1+ -0.0337 -0.5173 0.4282 0.2462 -0.4485 -0.4581 0.1128 -0.0359 -0.0136 -0.0076 22 FE1 3d1+ 0.1376 0.6670 0.1565 -0.0737 0.3741 0.0130 0.1848 -0.6816 -0.0098 -0.0240 23 FE1 3d2+ 0.0365 -0.0411 0.0218 -0.0606 -0.1426 -0.0195 0.0267 -0.0437 -0.0033 -0.0002 24 FE1 3d2+ -0.0956 0.1355 -0.0760 0.1168 0.2885 0.2694 -0.1173 0.1837 0.0104 0.0028 25 FE1 3d2+ 0.3235 0.6483 0.3835 0.1898 -0.1375 -0.3228 -0.1075 0.2890 -0.0053 0.0008 26 FE1 4f0 0.0041 -0.0003 -0.0006 0.0003 0.0003 0.0012 0.0128 0.0048 0.0078 0.0086 27 FE1 4f1+ -0.0006 0.0005 0.0029 0.0040 -0.0027 -0.0126 0.0002 0.0033 -0.0001 -0.0005 28 FE1 4f2+ -0.0002 -0.0004 0.0025 0.0031 0.0017 0.0123 -0.0045 0.0077 0.0005 0.0004 29 FE1 4f3+ -0.0045 0.0002 0.0000 -0.0007 0.0011 0.0009 0.0083 0.0034 0.0065 0.0046 30 FE2 1s 0.0348 -0.0075 -0.0139 0.0147 -0.0021 -0.0013 -0.0033 -0.0033 0.0345 0.1672 31 FE2 1s 0.0799 -0.0196 -0.0440 0.0454 -0.0020 -0.0003 0.0097 -0.0016 0.0696 0.6535 32 FE2 1s 0.1407 -0.0184 0.0019 0.0041 -0.0245 -0.0196 -0.1094 -0.0483 0.2115 -0.4975 33 FE2 1s -0.8496 0.1023 -0.2122 0.1869 0.2707 0.1011 0.5972 0.2939 -1.4786 -0.0583 34 FE2 1s -2.5361 0.4541 0.4663 -0.6828 -0.7062 -0.1561 -4.4044 -1.8568 -0.1730 -3.7563 35 FE2 1s -0.3042 0.0436 0.1129 -0.1174 -0.0425 -0.0043 -0.1884 -0.0721 0.0522 -0.2592 36 FE2 2px -0.0017 -0.0049 -0.0062 -0.0063 0.0045 0.0450 -0.0019 -0.0085 0.0015 -0.0055 37 FE2 2px -0.0131 -0.0384 -0.0478 -0.0492 0.0348 0.3507 -0.0144 -0.0668 0.0117 -0.0440 38 FE2 2px 0.0135 0.0473 0.0575 0.0623 -0.0351 -0.3367 -0.0070 0.1187 -0.0115 0.0554 39 FE2 2px 0.0648 -0.1636 -0.1322 -0.1708 0.1061 0.3747 0.4342 -1.1921 -0.0036 -0.0537 40 FE2 2px -0.1420 -0.0964 0.0578 0.1036 0.1309 0.1814 -0.0735 0.0922 0.0101 -0.0210 41 FE2 2pz -0.0010 0.0001 0.0003 -0.0006 0.0016 0.0022 0.0184 0.0078 -0.0253 -0.1211 42 FE2 2pz -0.0083 0.0009 0.0024 -0.0047 0.0128 0.0174 0.1438 0.0610 -0.1990 -0.9724 43 FE2 2pz 0.0880 -0.0141 -0.0168 0.0217 -0.0117 -0.0179 -0.1115 -0.0503 0.2849 1.2254 44 FE2 2pz -1.2778 0.2200 0.1281 -0.2019 0.1217 0.0768 0.1713 0.1099 -1.0570 -1.5863 45 FE2 2pz -1.0936 0.1356 -0.0015 -0.0471 -0.0983 -0.0186 -0.9136 -0.3682 0.0366 -0.9571 46 FE2 3d0 0.2036 -0.0311 -0.0246 0.0288 0.0112 0.0088 0.1644 0.0620 0.0573 0.0120 47 FE2 3d0 -0.6303 0.1003 0.0809 -0.0952 -0.0328 -0.0237 -0.4860 -0.1835 -0.1217 -0.0725 48 FE2 3d0 1.1590 -0.1402 0.0447 0.0134 0.1399 -0.0072 0.8172 0.3390 -0.8921 -0.1278 49 FE2 3d1+ 0.0370 0.0266 0.0418 0.0503 0.0138 -0.0420 -0.0008 0.0097 -0.0010 0.0011 50 FE2 3d1+ -0.1001 -0.1373 -0.1792 -0.2083 -0.0111 0.3671 0.0573 -0.2324 0.0072 -0.0036 51 FE2 3d1+ 0.1188 0.3535 -0.0011 -0.1987 0.2043 -0.0579 0.1838 -0.6834 -0.0156 -0.0293 52 FE2 3d2+ 0.0257 -0.0379 -0.0355 -0.0139 -0.0608 -0.0147 -0.0023 0.0418 -0.0008 0.0045 53 FE2 3d2+ -0.0838 0.0710 0.0754 0.0013 0.2044 0.2106 0.0343 -0.2548 0.0036 -0.0133 54 FE2 3d2+ 0.0142 -0.5903 0.2008 0.4589 -0.3282 -0.4330 0.2344 -0.0973 0.0068 0.0001 55 FE2 4f0 0.0060 -0.0007 -0.0006 0.0007 0.0016 0.0015 0.0153 0.0061 -0.0102 -0.0020 56 FE2 4f1+ -0.0001 0.0025 0.0029 0.0035 0.0020 -0.0144 0.0000 0.0032 -0.0003 -0.0003 57 FE2 4f2+ 0.0008 0.0015 -0.0038 -0.0036 -0.0035 -0.0115 -0.0041 0.0139 -0.0002 0.0011 58 FE2 4f3+ 0.0033 -0.0005 -0.0018 0.0021 -0.0009 -0.0013 -0.0099 -0.0041 0.0081 0.0110 59 H1 1s 0.1201 -0.1909 0.0425 0.1165 -0.1615 -0.2616 0.0146 0.0622 0.2921 -0.0449 60 H1 1s -0.2706 0.4576 0.3750 -0.1086 0.3258 -0.6872 0.0521 0.0696 1.0370 -0.1288 61 H23 1s -0.4028 0.2358 -0.1183 -0.0534 0.1944 0.2553 -0.0545 -0.0802 0.5922 -0.0805 62 H23 1s 1.0436 -0.5208 0.1227 -0.3630 -0.6073 0.6081 0.1672 -0.0256 2.0995 -0.2150 63 O1 1s -0.0004 0.0083 -0.1118 -0.0674 0.0446 0.0691 -0.0440 -0.0077 -0.2903 0.2719 64 O1 1s 0.0601 -0.1193 0.0053 -0.0658 -0.0352 0.1892 -0.0540 -0.0319 -0.2020 0.4990 65 O1 2px -0.0233 0.1774 0.1062 0.0511 0.1027 -0.7174 0.0430 0.1216 0.5174 -0.0714 66 O1 2px -0.0269 -0.1138 -0.4648 -0.2302 0.0556 1.5859 -0.1186 -0.2774 -1.6028 0.1147 67 O1 2px 0.3155 -0.3353 -0.2537 -0.1233 -0.0951 0.1254 -0.0224 0.0212 -0.7887 0.0467 68 O1 2pz 0.2228 0.0721 -0.0866 0.0936 -0.2289 0.0554 -0.7688 0.5321 0.0119 -0.0408 69 O1 2pz -0.5251 -0.2734 0.2780 -0.2245 0.2696 -0.1203 1.3924 -1.0991 -0.0230 0.0098 70 O1 2pz -0.4868 -0.0893 -0.2009 0.1788 -0.4984 0.0285 -1.5334 -0.1213 -0.0361 -0.4102 71 O1 3d0 -0.0210 0.0268 0.0126 -0.0036 0.0322 0.0576 -0.0152 -0.0153 -0.0066 0.2685 72 O1 3d1+ -0.0374 -0.0285 0.0297 -0.0107 -0.0249 -0.0171 0.0884 -0.0973 0.0030 0.1446 73 O1 3d2+ 0.0194 -0.0101 0.0137 0.0280 -0.0045 -0.0753 0.0046 0.0153 0.0558 0.1279 74 O23 1s -0.0349 -0.0052 0.0788 0.1027 -0.0108 -0.0569 -0.0477 -0.0222 -0.5698 0.5341 75 O23 1s -0.0871 0.1420 0.0401 0.0229 0.0613 -0.1822 -0.0772 -0.0177 -0.3809 0.9560 76 O23 2px -0.0684 0.0858 -0.8145 -0.7130 -0.0595 -0.6332 0.0024 0.0475 -0.5386 0.0623 77 O23 2px 0.0778 -0.0061 1.2027 1.0003 0.1694 1.0639 -0.0056 -0.0905 1.6477 -0.0949 78 O23 2px 0.5886 -0.3408 -0.3896 -0.1484 -0.4858 -0.8484 0.1661 0.2071 0.7825 -0.0029 79 O23 2py -0.1913 0.1711 0.4608 0.5998 0.2591 -0.4357 -0.0508 0.0970 -0.9126 0.1062 80 O23 2py 0.2353 -0.1275 -0.9199 -1.1528 -0.2742 1.1248 0.0677 -0.2462 2.8228 -0.1609 81 O23 2py 0.2324 -0.2375 -0.0613 -0.0573 0.0746 0.5795 0.0038 -0.0634 1.3770 -0.0479 82 O23 2pz 0.3875 -0.2011 -0.1133 0.1770 0.0848 -0.2329 -0.6622 -1.1250 0.0127 -0.0875 83 O23 2pz -0.8552 0.5516 0.1917 -0.3641 -0.0312 0.4241 1.0350 2.1184 -0.0154 0.0661 84 O23 2pz -0.8426 0.2903 0.1024 -0.2338 -0.1966 -0.2159 -2.7802 -1.7309 -0.0986 -0.7911 85 O23 3d2- -0.0418 0.0263 -0.0686 -0.0623 0.0068 0.0666 -0.0044 -0.0228 0.0965 0.1991 86 O23 3d1- 0.0512 -0.0514 0.0123 0.0202 -0.0351 -0.0289 -0.0160 -0.1435 -0.0146 -0.2353 87 O23 3d0 0.0277 -0.0243 0.0093 -0.0183 -0.0381 -0.0591 -0.0112 0.0041 -0.0188 0.4972 88 O23 3d1+ 0.0344 -0.0080 0.0027 -0.0018 -0.0350 -0.0175 -0.0226 -0.0422 -0.0088 -0.1114 89 O23 3d2+ 0.0265 0.0152 -0.0696 -0.0703 -0.0043 -0.0336 0.0040 -0.0054 -0.0547 -0.1243 90 N12 1s 0.0056 -0.0109 -0.0051 0.0189 0.0124 -0.0101 -0.0010 0.0083 -0.0113 0.0003 91 N12 2px 0.1473 0.9689 -0.2268 0.3724 -0.4782 0.1105 0.1406 -0.2263 0.0608 -0.0072 92 N12 2px -0.3634 -1.1350 0.1303 -0.4368 0.4635 -0.1877 -0.1446 0.0110 -0.1788 -0.0260 93 N12 2py -0.1561 -0.6486 -0.3820 0.2884 -0.0825 -0.0653 0.0270 0.0750 0.1161 -0.0078 94 N12 2py -0.0403 0.6432 0.5503 -0.1936 -0.0267 -0.0130 -0.2693 0.0653 -0.3243 -0.0573 95 N12 2pz 0.0680 0.1213 0.7631 -0.8152 0.0881 0.0101 -0.1966 -0.0341 -0.0349 -0.0063 96 N12 2pz 0.1362 -0.3784 -1.0658 0.9995 -0.1288 -0.0674 -0.0287 0.1632 0.2935 -0.0810 97 N3 1s -0.0005 0.0082 -0.0131 -0.0026 -0.0027 0.0120 0.0020 -0.0069 -0.0046 0.0000 98 N3 2px -0.1250 -0.0441 0.1138 -0.0872 -0.7269 -0.0144 0.1006 -0.0901 -0.0951 0.0071 99 N3 2px 0.2885 -0.1277 0.0105 0.1613 0.5410 -0.1195 -0.0056 0.2143 0.2046 0.0295 100 N3 2pz -0.0520 -0.0150 0.1152 -0.0378 -0.2379 -0.0401 -0.0014 -0.0293 -0.0104 -0.0001 101 N3 2pz 0.1170 0.1809 -0.2211 0.2661 0.3439 0.0552 -0.0187 -0.2000 0.1405 -0.0535 102 N45 1s -0.0105 0.0025 0.0076 0.0105 -0.0004 -0.0125 0.0041 -0.0013 -0.0117 0.0032 103 N45 2px -0.2364 -0.3251 -0.0632 0.0613 -0.0635 0.1187 -0.0733 0.1137 0.0670 0.0621 104 N45 2px 0.4305 0.5389 -0.0478 -0.1632 0.1348 -0.1350 0.0721 0.0932 -0.1751 0.1001 105 N45 2py -0.2561 0.1891 -0.1050 -0.0063 0.0104 -0.0189 -0.0231 -0.0466 0.1048 0.1071 106 N45 2py 0.5734 -0.4290 0.1934 0.2672 -0.0625 -0.1409 0.3174 0.0025 -0.2751 0.1634 107 N45 2pz -0.6531 0.0451 -0.1030 0.1491 -0.0226 -0.0161 -0.1399 -0.0273 0.0118 -0.0816 108 N45 2pz 1.0281 -0.1642 0.1610 -0.0545 -0.0215 0.0286 -0.0631 0.1431 -0.2360 0.0552 109 N6 1s -0.0108 -0.0014 -0.0086 -0.0074 0.0031 0.0121 -0.0029 0.0027 -0.0047 0.0011 110 N6 2px 0.1935 -0.0264 -0.0131 -0.0749 -0.0289 0.0354 -0.0128 0.0323 -0.0625 -0.0664 111 N6 2px -0.2980 0.0220 0.0975 0.1339 -0.0376 -0.1636 -0.0421 -0.0956 0.1576 -0.0846 112 N6 2pz -0.3635 0.0155 -0.0878 0.0380 0.0534 0.0167 -0.0494 -0.0297 0.0090 -0.0420 113 N6 2pz 0.6460 0.0188 0.0479 -0.1295 -0.0573 -0.0887 0.0432 -0.1907 -0.1317 0.0216 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2115 2.2432 2.2523 2.3180 2.4487 2.4749 2.5037 2.5669 2.6766 2.6990 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0039 -0.0159 -0.1214 -0.0055 -0.0105 -0.2172 0.0308 -0.0079 -0.0029 -0.0487 2 FE1 1s 0.0146 -0.0563 -0.4345 -0.0207 -0.0415 -0.8614 0.1286 -0.0320 -0.0086 -0.1604 3 FE1 1s -0.0100 0.0232 0.1978 0.0138 0.0330 0.6812 -0.1056 0.0282 -0.0047 -0.0189 4 FE1 1s -0.0116 0.1648 0.9912 0.0060 -0.0266 -0.5933 0.2747 -0.0341 0.0564 0.6403 5 FE1 1s 0.1384 0.5830 3.9333 0.1038 0.0066 0.7065 -1.3379 0.0631 -0.1501 -1.0977 6 FE1 1s 0.0105 0.0575 0.3720 0.0080 -0.0003 0.0194 -0.1318 0.0022 -0.0055 -0.0061 7 FE1 2px -0.0433 0.0123 -0.0012 -0.0828 -0.0365 0.0044 0.0001 -0.0932 0.0341 -0.0135 8 FE1 2px -0.3433 0.0974 -0.0093 -0.6597 -0.2922 0.0355 0.0011 -0.7510 0.2772 -0.1095 9 FE1 2px 0.4263 -0.1119 0.0101 0.8073 0.3875 -0.0469 -0.0028 0.9846 -0.3196 0.1279 10 FE1 2px -1.0120 -0.0700 0.0078 -0.6403 -0.9039 0.0766 0.0125 -1.1220 0.1447 0.0171 11 FE1 2px -0.2934 -0.0160 0.0009 -0.1974 -0.1790 0.0187 -0.0013 -0.2886 0.1177 -0.0015 12 FE1 2pz 0.0030 -0.0149 -0.1019 -0.0033 -0.0020 -0.0383 0.0622 -0.0002 0.0073 0.0884 13 FE1 2pz 0.0235 -0.1179 -0.8091 -0.0261 -0.0157 -0.3071 0.5004 -0.0013 0.0590 0.7161 14 FE1 2pz -0.0272 0.1475 1.0158 0.0330 0.0211 0.4209 -0.6051 0.0032 -0.0716 -0.8640 15 FE1 2pz 0.0096 -0.2998 -2.0003 -0.0511 -0.0321 -0.7666 0.7641 -0.0071 0.0231 0.1074 16 FE1 2pz -0.0347 -0.1768 -1.1630 -0.0275 -0.0021 -0.1966 0.4511 -0.0115 0.0276 0.1401 17 FE1 3d0 -0.0020 0.0003 -0.0020 0.0000 -0.0008 -0.0257 0.0032 -0.0009 0.0058 0.0617 18 FE1 3d0 0.0083 0.0122 0.0873 0.0024 0.0012 0.0546 -0.0660 0.0025 -0.0142 -0.1212 19 FE1 3d0 -0.0212 0.0678 0.4280 0.0068 0.0165 0.2394 -0.1926 -0.0135 0.0136 0.0253 20 FE1 3d1+ -0.0532 0.0423 -0.0070 0.0118 -0.0424 0.0051 0.0019 -0.0572 -0.0592 0.0159 21 FE1 3d1+ 0.2493 -0.0644 0.0133 -0.0099 0.1855 -0.0160 -0.0062 0.1320 0.1551 -0.0756 22 FE1 3d1+ 0.3021 0.2076 -0.0335 0.0559 0.4227 -0.0275 -0.0082 0.5563 -0.1964 0.0125 23 FE1 3d2+ 0.0247 0.0071 -0.0038 0.0984 -0.0054 -0.0003 -0.0004 -0.0187 0.0369 -0.0142 24 FE1 3d2+ -0.1178 -0.0513 0.0149 -0.2585 -0.0378 0.0037 0.0021 0.0378 -0.1076 0.0603 25 FE1 3d2+ -0.1803 -0.1125 0.0181 -0.3798 0.0045 0.0138 -0.0005 -0.2803 0.0355 -0.0267 26 FE1 4f0 0.0005 -0.0004 -0.0046 -0.0002 -0.0006 -0.0099 -0.0094 -0.0005 -0.0017 -0.0204 27 FE1 4f1+ 0.0112 0.0044 -0.0008 -0.0015 0.0085 -0.0005 0.0000 0.0022 0.0016 -0.0021 28 FE1 4f2+ -0.0114 -0.0092 0.0015 -0.0154 -0.0066 0.0005 0.0004 -0.0056 -0.0080 0.0053 29 FE1 4f3+ 0.0004 -0.0021 -0.0149 -0.0003 -0.0007 -0.0139 -0.0051 -0.0004 -0.0016 -0.0203 30 FE2 1s 0.0055 0.0148 0.0730 -0.0014 -0.0023 -0.1080 0.2687 0.0002 0.0072 -0.0216 31 FE2 1s 0.0224 0.0573 0.2809 -0.0061 -0.0106 -0.4672 1.0940 0.0000 0.0323 -0.0616 32 FE2 1s -0.0202 -0.0398 -0.1882 0.0069 0.0126 0.4866 -0.9366 0.0033 -0.0405 -0.0675 33 FE2 1s 0.0231 -0.0548 -0.4122 -0.0235 -0.0518 -1.3037 0.5391 -0.0317 0.0606 0.4856 34 FE2 1s -0.1539 -0.6072 -3.9617 -0.0864 0.0419 0.3496 0.8837 -0.0326 0.1028 0.6185 35 FE2 1s -0.0068 -0.0635 -0.4250 -0.0109 -0.0036 -0.0649 0.1258 -0.0035 0.0145 0.1324 36 FE2 2px 0.1220 0.0057 0.0022 -0.0234 0.0752 -0.0014 0.0008 -0.0464 -0.0292 0.0016 37 FE2 2px 0.9838 0.0453 0.0180 -0.1892 0.6129 -0.0117 0.0064 -0.3806 -0.2415 0.0130 38 FE2 2px -1.2406 -0.0489 -0.0236 0.2293 -0.8128 0.0175 -0.0064 0.4604 0.2367 -0.0074 39 FE2 2px 1.3023 -0.1181 0.0404 0.1855 1.1045 -0.0595 -0.0153 0.2726 0.5638 -0.0384 40 FE2 2px 0.3933 -0.0474 0.0131 0.0591 0.2623 -0.0119 -0.0034 0.0131 0.1311 0.0024 41 FE2 2pz -0.0041 -0.0079 -0.0433 0.0000 0.0024 0.0516 0.0645 0.0021 -0.0012 -0.0341 42 FE2 2pz -0.0333 -0.0637 -0.3496 0.0003 0.0196 0.4222 0.5273 0.0175 -0.0102 -0.2801 43 FE2 2pz 0.0409 0.0863 0.4767 0.0006 -0.0248 -0.5268 -0.6275 -0.0212 0.0117 0.3410 44 FE2 2pz -0.0230 -0.2615 -1.5890 -0.0291 0.0055 0.0174 0.3813 0.0033 0.0443 0.3444 45 FE2 2pz -0.0323 -0.1966 -1.2952 -0.0306 0.0014 0.0091 0.3141 -0.0088 0.0405 0.3498 46 FE2 3d0 0.0008 0.0049 0.0314 0.0008 -0.0010 -0.0126 -0.0136 -0.0001 0.0030 0.0458 47 FE2 3d0 -0.0030 -0.0270 -0.1790 -0.0055 -0.0001 -0.0043 0.0551 -0.0010 -0.0017 -0.0512 48 FE2 3d0 0.0471 -0.0746 -0.3647 0.0000 0.0088 -0.0190 0.2224 0.0206 0.0075 0.0920 49 FE2 3d1+ -0.0169 -0.0290 0.0053 -0.0381 -0.0370 0.0038 0.0033 -0.0583 -0.1019 0.0134 50 FE2 3d1+ 0.0524 0.0316 -0.0077 0.1557 0.0814 -0.0152 -0.0136 0.3061 0.4719 -0.0418 51 FE2 3d1+ 0.3585 -0.1687 0.0213 0.0940 0.6583 -0.0258 -0.0071 -0.0140 0.1927 0.0026 52 FE2 3d2+ -0.0544 0.0132 -0.0033 0.0260 0.0512 -0.0006 0.0026 -0.0521 -0.0678 0.0062 53 FE2 3d2+ 0.1347 -0.0653 0.0116 -0.0441 -0.1310 -0.0015 -0.0099 0.2219 0.3150 -0.0227 54 FE2 3d2+ 0.5166 -0.1559 0.0477 -0.0698 0.0880 -0.0064 0.0063 -0.1127 0.0216 -0.0243 55 FE2 4f0 0.0001 0.0009 0.0076 0.0003 -0.0002 -0.0006 -0.0244 -0.0004 0.0003 0.0086 56 FE2 4f1+ -0.0031 0.0062 -0.0011 -0.0080 -0.0053 0.0009 0.0006 -0.0154 -0.0211 0.0008 57 FE2 4f2+ -0.0125 0.0119 -0.0019 0.0000 0.0020 0.0004 0.0006 -0.0193 -0.0382 0.0033 58 FE2 4f3+ 0.0002 0.0006 0.0022 0.0000 0.0003 0.0020 0.0222 0.0005 -0.0007 -0.0121 59 H1 1s 0.0959 0.0078 0.0249 -0.1149 0.0240 -0.1440 0.1261 -0.0234 -0.4367 -0.4237 60 H1 1s 0.2118 -0.2561 0.0113 -0.2695 0.1394 0.3010 -0.1857 -0.4087 0.3332 0.1180 61 H23 1s -0.1086 0.0118 0.0381 0.1136 -0.0390 -0.2822 0.2384 0.0219 0.3463 -0.6915 62 H23 1s -0.2313 0.2289 -0.1281 0.2833 -0.1139 0.5842 -0.3677 0.4340 -0.3195 0.2534 63 O1 1s -0.1223 0.7453 -0.2574 0.2899 -0.0921 -0.4159 0.3839 0.3580 -0.5760 -0.4345 64 O1 1s -0.3304 1.1190 -0.4332 0.6279 -0.2562 -0.7839 0.6104 0.9371 -1.0325 -0.6360 65 O1 2px 0.1402 0.0519 0.0035 -0.1455 0.0685 -0.0132 0.0730 -0.1820 -0.0999 -0.1958 66 O1 2px -0.3595 -0.0421 0.0306 0.3518 -0.1699 0.1590 -0.2185 0.3923 0.4870 0.6679 67 O1 2px -0.2130 0.2342 0.0651 0.2805 -0.1609 -0.3868 0.2513 0.5031 -0.4328 -0.1161 68 O1 2pz -0.0199 -0.0076 -0.0118 -0.0195 -0.0256 0.0520 0.1021 -0.0679 -0.1152 0.0583 69 O1 2pz 0.3100 -0.0120 -0.0727 0.1550 0.2534 -0.1483 -0.1720 0.3356 0.4089 -0.1536 70 O1 2pz 0.6498 -0.0874 -0.2661 0.2589 0.2911 0.0350 0.0159 0.2008 0.0109 0.0986 71 O1 3d0 -0.1596 -0.4402 -0.1994 0.3868 0.1653 0.2495 0.0160 -0.1402 -0.3688 -0.3647 72 O1 3d1+ -0.2501 0.0714 0.2829 -0.1718 -0.0230 0.2421 0.3864 -0.2982 -0.5641 0.2161 73 O1 3d2+ -0.0495 -0.3157 -0.1003 0.1766 0.1469 0.3021 -0.1087 -0.3071 0.3721 0.2443 74 O23 1s 0.1653 -0.7767 -0.1238 -0.3215 0.0519 -0.8271 0.7588 -0.3776 0.4978 -0.8853 75 O23 1s 0.4061 -1.1721 -0.2548 -0.6836 0.1768 -1.5367 1.2097 -0.9760 0.9118 -1.3543 76 O23 2px 0.0697 0.0043 -0.0055 -0.0135 0.0814 0.0181 -0.0685 -0.1890 0.0238 0.1601 77 O23 2px -0.1721 0.0679 -0.0507 0.0222 -0.2194 -0.1653 0.2033 0.5072 -0.0292 -0.5436 78 O23 2px -0.0987 -0.0557 -0.1079 0.1379 -0.1303 0.3669 -0.2394 0.4647 -0.4935 0.1053 79 O23 2py 0.1381 0.0495 -0.0108 -0.1627 0.0351 0.0311 -0.1199 -0.1059 -0.0851 0.2851 80 O23 2py -0.3512 -0.0798 -0.0701 0.3911 -0.0966 -0.2848 0.3559 0.1681 0.4181 -0.9606 81 O23 2py -0.2007 0.2322 -0.2462 0.2524 -0.0743 0.6491 -0.4321 0.3476 -0.2089 0.2321 82 O23 2pz 0.0153 0.0002 -0.0303 0.0196 0.0348 0.0911 0.1940 0.0759 0.1289 0.0487 83 O23 2pz -0.3014 -0.0186 -0.1416 -0.1622 -0.2776 -0.2206 -0.3025 -0.3528 -0.4321 -0.0728 84 O23 2pz -0.7672 -0.0269 -0.6077 -0.2866 -0.2598 0.1482 0.0228 -0.2473 0.0500 0.1782 85 O23 3d2- 0.1568 -0.2190 -0.1978 -0.5054 -0.2617 0.5196 -0.1939 0.5896 -0.4181 0.3669 86 O23 3d1- 0.0856 -0.0818 -0.4891 0.0711 -0.6208 -0.3492 -0.6224 -0.4789 -0.5877 -0.0825 87 O23 3d0 0.2094 0.3221 -0.5374 -0.4035 -0.1327 0.5347 0.0046 0.1680 0.2892 -0.6222 88 O23 3d1+ -0.6416 0.0196 -0.2996 -0.5033 0.9654 -0.2639 -0.3768 0.1627 -0.1957 -0.0638 89 O23 3d2+ 0.1239 -0.8652 0.2925 -0.5116 -0.2241 -0.3097 0.1113 0.3738 -0.0955 -0.1916 90 N12 1s 0.0013 0.0004 -0.0020 0.0004 -0.0006 -0.0070 0.0062 -0.0010 0.0019 0.0111 91 N12 2px 0.0348 0.0099 -0.0591 -0.0185 0.0092 -0.0299 0.0265 -0.0108 0.0208 0.0264 92 N12 2px -0.0095 -0.0186 -0.0469 0.2728 -0.0337 -0.0598 0.0414 0.1301 -0.0029 0.0209 93 N12 2py -0.0170 -0.0123 -0.1000 -0.0160 -0.0330 -0.0499 0.0471 -0.0413 0.0234 0.0482 94 N12 2py -0.0016 -0.0295 -0.0676 -0.1645 0.0614 -0.0892 0.0689 -0.0565 0.0218 0.0285 95 N12 2pz 0.0018 0.0115 -0.0582 -0.0248 -0.0196 -0.0391 0.0488 -0.0273 0.0215 0.0398 96 N12 2pz -0.0499 -0.0769 0.0133 0.0409 -0.0791 0.0375 -0.0482 -0.1203 0.0417 0.0732 97 N3 1s -0.0011 -0.0005 -0.0013 -0.0007 0.0006 -0.0035 0.0030 0.0018 -0.0008 0.0067 98 N3 2px -0.0008 0.0199 0.0630 -0.0204 -0.0213 0.0339 -0.0292 -0.0464 0.0271 -0.0443 99 N3 2px 0.0043 -0.0199 0.0417 0.0019 0.0403 0.0493 -0.0406 0.0315 0.0003 -0.0271 100 N3 2pz 0.0008 -0.0237 -0.0253 0.0203 0.0158 -0.0228 0.0248 0.0242 -0.0135 0.0278 101 N3 2pz 0.0422 0.0757 -0.0113 -0.0387 0.0801 0.0122 -0.0283 0.1235 -0.0388 0.0433 102 N45 1s -0.0001 0.0018 0.0029 -0.0012 0.0001 -0.0086 -0.0015 -0.0021 -0.0023 0.0052 103 N45 2px 0.0114 0.0229 0.0346 -0.0297 -0.0018 -0.0209 -0.0151 -0.0339 -0.0148 0.0124 104 N45 2px -0.2357 0.0194 0.0461 0.1368 0.0288 -0.0611 0.0446 0.0645 -0.1142 0.0162 105 N45 2py 0.0438 0.0159 0.0625 -0.0023 0.0506 -0.0406 -0.0264 -0.0221 -0.0240 0.0222 106 N45 2py 0.1666 -0.0203 0.1184 -0.0699 -0.0551 -0.0986 0.0783 -0.0591 -0.0015 -0.0161 107 N45 2pz -0.0414 -0.0258 -0.0433 0.0162 -0.0278 0.0467 0.0163 0.0199 0.0212 -0.0140 108 N45 2pz -0.0059 0.0480 -0.0570 -0.0342 -0.1407 -0.0212 0.0574 0.0245 -0.0464 -0.0535 109 N6 1s 0.0009 -0.0012 0.0016 0.0009 -0.0011 -0.0041 -0.0011 0.0015 0.0028 0.0023 110 N6 2px 0.0405 0.0051 -0.0375 -0.0167 0.0467 0.0224 0.0162 -0.0324 -0.0303 -0.0081 111 N6 2px -0.0041 -0.0309 -0.0519 0.0028 -0.0295 0.0578 -0.0400 -0.0248 -0.0566 0.0061 112 N6 2pz 0.0341 0.0155 -0.0231 -0.0173 0.0282 0.0226 0.0090 -0.0188 -0.0228 -0.0037 113 N6 2pz 0.0336 -0.0688 -0.0198 0.0371 0.1545 -0.0189 0.0270 -0.0153 0.0425 -0.0285 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7192 2.8614 3.0717 3.2836 3.5323 4.9638 4.9677 5.0125 5.0205 5.2236 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0107 -0.2752 -0.0040 0.4667 0.4154 -0.0244 -0.0017 0.0149 0.0280 0.0157 2 FE1 1s -0.0379 -1.1372 -0.0172 2.0725 1.9179 -0.1198 -0.0083 0.0746 0.1405 0.0781 3 FE1 1s 0.0094 1.0358 0.0182 -2.3195 -2.3763 0.1612 0.0116 -0.1069 -0.2008 -0.1075 4 FE1 1s 0.0880 -0.2776 -0.0113 3.1890 3.1582 -0.3507 -0.0208 0.1576 0.2987 0.1670 5 FE1 1s -0.1129 -0.1598 0.0233 -1.5080 -0.9192 -0.2011 0.0000 0.0630 0.1216 0.3023 6 FE1 1s 0.0009 -0.0086 0.0015 0.1891 0.0178 -0.0354 -0.0005 0.0046 0.0091 0.0398 7 FE1 2px 0.0728 -0.0001 0.0231 -0.0002 0.0000 0.0000 -0.0014 0.0028 -0.0015 -0.0001 8 FE1 2px 0.5918 -0.0008 0.1912 -0.0015 0.0002 -0.0001 -0.0128 0.0256 -0.0141 -0.0006 9 FE1 2px -0.6937 -0.0004 -0.1595 0.0021 0.0002 0.0001 0.0187 -0.0384 0.0212 0.0012 10 FE1 2px -0.2192 0.0184 -0.7677 -0.0020 -0.0061 -0.0011 0.0043 0.0434 -0.0232 0.0035 11 FE1 2px -0.0423 0.0057 -0.1104 0.0019 0.0055 -0.0003 -0.0125 -0.0050 0.0034 0.0025 12 FE1 2pz 0.0127 0.0523 0.0003 -0.0125 -0.0053 0.0013 0.0001 -0.0007 -0.0013 -0.0007 13 FE1 2pz 0.1032 0.4280 0.0027 -0.1031 -0.0442 0.0114 0.0006 -0.0061 -0.0115 -0.0086 14 FE1 2pz -0.1238 -0.5077 -0.0036 0.2170 0.2048 -0.0285 -0.0019 0.0193 0.0359 0.0256 15 FE1 2pz 0.0053 -0.1417 -0.0030 -2.1902 -1.7795 0.2878 0.0137 -0.1070 -0.2054 -0.2238 16 FE1 2pz 0.0115 0.0597 -0.0050 -0.0233 0.0104 0.0778 0.0008 -0.0200 -0.0394 -0.1168 17 FE1 3d0 0.0078 -0.0434 -0.0004 -0.0620 -0.0534 0.0180 0.0010 -0.0081 -0.0155 -0.0082 18 FE1 3d0 -0.0141 0.1759 0.0033 0.3370 0.1272 -0.0665 -0.0027 0.0194 0.0385 0.0353 19 FE1 3d0 -0.0014 -0.2049 -0.0068 1.0333 0.6958 -0.0599 -0.0064 0.0552 0.1026 0.0909 20 FE1 3d1+ -0.0782 0.0020 -0.1173 -0.0004 -0.0009 0.0001 -0.0017 -0.0027 0.0012 0.0005 21 FE1 3d1+ 0.4327 -0.0091 0.5504 -0.0006 0.0027 -0.0002 -0.0079 0.0322 -0.0171 -0.0029 22 FE1 3d1+ 0.0427 -0.0052 0.2452 0.0060 0.0050 -0.0008 0.0054 -0.0287 0.0143 -0.0022 23 FE1 3d2+ 0.0768 -0.0004 0.0324 -0.0001 -0.0003 0.0000 -0.0005 0.0012 -0.0007 0.0003 24 FE1 3d2+ -0.3512 0.0036 -0.2244 0.0001 0.0006 0.0001 0.0063 -0.0173 0.0097 -0.0004 25 FE1 3d2+ 0.1551 0.0060 -0.2594 0.0042 -0.0030 -0.0007 -0.0038 0.0266 -0.0165 0.0016 26 FE1 4f0 -0.0030 -0.0035 0.0006 0.0312 -0.0740 -0.0169 0.0027 -0.0506 -0.0930 -0.6847 27 FE1 4f1+ 0.0169 -0.0005 0.0376 0.0004 0.0011 -0.0004 -0.0149 0.0670 -0.0378 0.1478 28 FE1 4f2+ -0.0308 0.0007 -0.0551 0.0002 -0.0002 0.0004 0.0126 -0.0622 0.0353 0.0780 29 FE1 4f3+ -0.0032 -0.0099 0.0004 -0.0152 -0.0782 0.0258 0.0033 -0.0481 -0.0922 0.7042 30 FE2 1s -0.0041 -0.3687 -0.0072 -0.4747 0.2017 0.0160 -0.0004 0.0153 0.0273 -0.0190 31 FE2 1s -0.0135 -1.5972 -0.0323 -2.1804 0.9597 0.0799 -0.0022 0.0794 0.1420 -0.0947 32 FE2 1s -0.0046 1.6642 0.0366 2.6347 -1.2601 -0.1101 0.0041 -0.1213 -0.2174 0.1290 33 FE2 1s 0.0598 -1.4449 -0.0400 -3.8925 1.4259 0.1756 -0.0066 0.1880 0.3360 -0.2832 34 FE2 1s 0.0540 0.8030 -0.0132 1.5129 0.2145 0.2517 0.0022 -0.0891 -0.1717 -0.2652 35 FE2 1s 0.0162 -0.0219 -0.0012 -0.1744 -0.0321 0.0392 0.0012 -0.0104 -0.0195 -0.0360 36 FE2 2px 0.0056 -0.0002 0.0118 0.0000 0.0000 -0.0002 0.0001 0.0001 0.0001 -0.0002 37 FE2 2px 0.0451 -0.0019 0.0996 0.0003 0.0004 -0.0011 0.0001 0.0029 -0.0004 -0.0019 38 FE2 2px -0.0832 0.0016 -0.0610 -0.0011 -0.0006 -0.0001 0.0022 0.0075 -0.0041 0.0027 39 FE2 2px -0.0164 0.0074 -0.6090 0.0075 -0.0016 0.0031 0.0167 -0.2461 0.1340 0.0029 40 FE2 2px -0.0748 0.0040 -0.1028 0.0025 0.0027 0.0024 -0.0014 -0.0092 0.0046 -0.0023 41 FE2 2pz -0.0047 -0.0296 -0.0005 -0.0066 0.0055 0.0011 -0.0004 -0.0001 -0.0002 -0.0006 42 FE2 2pz -0.0389 -0.2463 -0.0038 -0.0542 0.0469 0.0109 -0.0027 -0.0016 -0.0033 -0.0055 43 FE2 2pz 0.0475 0.3392 0.0066 0.2155 -0.1667 -0.0279 -0.0001 -0.0074 -0.0105 0.0174 44 FE2 2pz 0.0454 -0.5273 -0.0269 -2.7146 0.6802 0.2473 -0.0042 0.1182 0.1978 -0.2285 45 FE2 2pz 0.0402 0.0758 -0.0041 -0.0291 0.0887 0.1091 0.0024 -0.0253 -0.0462 -0.0910 46 FE2 3d0 0.0065 -0.0111 0.0006 0.0857 -0.0238 -0.0078 -0.0002 0.0001 0.0006 0.0153 47 FE2 3d0 -0.0081 0.0483 -0.0016 -0.4026 -0.0146 0.0402 0.0010 -0.0047 -0.0109 -0.0587 48 FE2 3d0 0.0199 -0.5124 -0.0134 -1.1611 0.1430 0.1140 0.0018 0.0408 0.0700 -0.0377 49 FE2 3d1+ -0.0396 -0.0015 0.0913 -0.0008 0.0004 -0.0001 -0.0022 0.0194 -0.0108 0.0000 50 FE2 3d1+ 0.0435 0.0076 -0.4374 0.0036 -0.0021 0.0009 0.0130 -0.1044 0.0577 0.0028 51 FE2 3d1+ -0.0863 0.0071 -0.2061 0.0105 0.0075 0.0007 0.0071 -0.0973 0.0501 0.0008 52 FE2 3d2+ -0.0095 -0.0012 0.0204 -0.0009 -0.0003 0.0000 0.0010 0.0105 -0.0058 -0.0003 53 FE2 3d2+ -0.0028 0.0051 -0.1589 0.0032 0.0019 0.0002 -0.0022 -0.0616 0.0337 0.0020 54 FE2 3d2+ 0.1129 -0.0027 -0.2261 -0.0085 -0.0133 0.0050 -0.0089 -0.0286 0.0158 -0.0011 55 FE2 4f0 0.0014 0.0008 -0.0004 0.0036 0.0932 0.7097 0.0379 -0.3197 -0.6100 -0.0194 56 FE2 4f1+ 0.0050 -0.0004 0.0393 0.0000 0.0004 -0.0120 0.8570 -0.4340 0.2661 0.0048 57 FE2 4f2+ -0.0008 -0.0009 0.0536 -0.0006 0.0008 0.0228 -0.5135 -0.7573 0.3910 0.0054 58 FE2 4f3+ -0.0018 0.0047 0.0006 0.0495 -0.0718 0.7015 -0.0072 0.3419 0.6113 -0.0174 59 H1 1s 0.5240 0.2952 -0.3939 -0.0524 0.1118 -0.0031 -0.0060 0.0040 -0.0070 -0.0034 60 H1 1s -0.1110 0.0475 -0.1109 0.0652 -0.3533 0.0202 -0.0336 0.0009 -0.0838 0.0053 61 H23 1s -0.6794 0.6021 0.4013 -0.1078 0.2382 -0.0072 0.0058 -0.0095 -0.0033 -0.0041 62 H23 1s 0.1676 0.0727 0.1253 0.1276 -0.7191 0.0396 0.0437 -0.1070 -0.1064 0.0299 63 O1 1s 0.1975 -0.2367 1.4359 0.2747 -0.9371 0.0010 0.0033 0.0627 -0.2112 -0.0050 64 O1 1s 0.2509 -0.2118 2.5588 0.4830 -1.8643 0.0019 0.0154 0.0926 -0.4115 -0.0120 65 O1 2px 0.1686 -0.0420 0.0864 0.0533 -0.1724 0.0009 -0.0131 0.0203 -0.0568 -0.0031 66 O1 2px -0.6760 -0.1870 -0.3476 -0.2024 0.9429 -0.0098 0.0375 -0.0467 0.2620 0.0098 67 O1 2px 0.1553 -0.2452 0.3475 -0.0475 0.4039 -0.0264 0.0236 0.0481 0.0519 -0.0129 68 O1 2pz -0.0892 0.0294 -0.0183 0.0562 0.0127 -0.0035 0.0104 0.0137 -0.0370 0.0016 69 O1 2pz 0.3142 -0.1222 0.0803 -0.4868 -0.1074 0.0367 -0.0192 -0.0727 0.1139 -0.0277 70 O1 2pz -0.0537 0.1458 -0.0098 0.7794 0.2186 -0.0146 0.0063 -0.0221 -0.0251 -0.0082 71 O1 3d0 0.3937 0.1548 -0.0353 -0.0471 0.1680 -0.0028 0.0019 0.0187 0.0025 0.0003 72 O1 3d1+ -0.4339 0.1069 -0.0643 0.2382 0.0426 -0.0155 0.0014 0.0305 -0.0405 0.0132 73 O1 3d2+ -0.3376 -0.3657 0.5208 0.0898 -0.2305 0.0022 0.0002 0.0096 -0.0349 0.0003 74 O23 1s -0.4016 -0.4028 -1.4265 0.5672 -1.9008 0.0097 0.0121 -0.2889 -0.2002 -0.0001 75 O23 1s -0.5605 -0.2957 -2.5302 0.9964 -3.7742 0.0193 0.0160 -0.5536 -0.4275 -0.0086 76 O23 2px 0.1154 0.0404 -0.0836 -0.0535 0.1717 -0.0017 0.0063 0.0400 0.0241 0.0008 77 O23 2px -0.4122 0.1975 0.2736 0.2034 -0.9395 0.0118 -0.0028 -0.1481 -0.1552 -0.0006 78 O23 2px 0.3552 0.2174 0.2404 0.0389 -0.4254 0.0231 0.0239 0.0209 -0.0897 0.0162 79 O23 2py 0.2172 0.0655 0.1433 -0.0947 0.2992 -0.0020 -0.0233 0.0673 0.0419 -0.0040 80 O23 2py -0.8411 0.3599 -0.5227 0.3593 -1.6334 0.0187 0.0695 -0.3146 -0.2358 0.0119 81 O23 2py 0.0430 0.3970 0.2876 0.0794 -0.7010 0.0397 0.0249 -0.0717 -0.0939 0.0280 82 O23 2pz 0.1067 0.0588 0.0190 0.1146 0.0266 -0.0050 -0.0084 -0.0516 -0.0322 0.0085 83 O23 2pz -0.3520 -0.2414 -0.0861 -0.9836 -0.2199 0.0671 0.0159 0.1685 0.0580 -0.0664 84 O23 2pz 0.0646 0.3101 0.0019 1.5794 0.4572 -0.0339 -0.0103 -0.0255 -0.0617 -0.0090 85 O23 3d2- 0.3832 -0.6425 -0.2175 0.1596 -0.4075 0.0046 -0.0025 -0.0315 -0.0346 0.0010 86 O23 3d1- -0.4570 -0.1852 -0.0675 -0.4197 -0.0757 0.0257 -0.0039 0.0564 0.0106 -0.0236 87 O23 3d0 -0.5291 0.3261 0.0346 -0.0949 0.3399 -0.0048 -0.0033 -0.0025 0.0267 -0.0006 88 O23 3d1+ -0.1966 -0.1075 -0.0229 -0.2397 -0.0418 0.0146 0.0077 0.0250 0.0103 -0.0151 89 O23 3d2+ -0.1871 0.3591 0.6774 -0.0942 0.2371 -0.0028 -0.0095 0.0403 0.0078 -0.0031 90 N12 1s 0.0046 -0.0009 0.0068 -0.0056 -0.0075 0.0309 0.0089 -0.0308 -0.0418 -0.0352 91 N12 2px 0.0315 0.0042 0.0083 -0.0061 0.0034 0.0036 0.0009 -0.0050 -0.0038 -0.0032 92 N12 2px 0.0122 -0.0759 0.2131 0.1233 0.0995 -0.0025 -0.0042 0.0178 0.0133 0.0001 93 N12 2py 0.0441 0.0071 0.0290 -0.0109 0.0058 0.0062 0.0009 -0.0031 -0.0095 -0.0072 94 N12 2py 0.0520 -0.1226 -0.0912 0.2191 0.1701 -0.0051 -0.0011 0.0256 0.0237 0.0073 95 N12 2pz 0.0368 -0.0102 0.0222 0.0065 0.0203 0.0037 0.0015 -0.0016 -0.0053 -0.0026 96 N12 2pz 0.0059 0.0892 -0.0773 0.1206 0.1633 -0.0135 -0.0018 0.0032 -0.0101 -0.0113 97 N3 1s -0.0024 -0.0001 -0.0062 -0.0027 -0.0037 0.0152 -0.0053 -0.0038 -0.0276 -0.0263 98 N3 2px 0.0473 -0.0048 0.0317 0.0045 -0.0055 -0.0026 0.0000 0.0026 0.0034 0.0029 99 N3 2px 0.0459 0.0716 0.0330 -0.1242 -0.0981 0.0023 -0.0001 0.0031 -0.0243 -0.0039 100 N3 2pz -0.0245 -0.0045 -0.0220 0.0013 0.0074 0.0029 -0.0013 -0.0022 -0.0035 -0.0034 101 N3 2pz 0.0096 0.0432 0.0775 0.0642 0.0874 -0.0074 0.0017 -0.0092 0.0008 -0.0043 102 N45 1s 0.0007 -0.0047 0.0060 0.0124 -0.0037 -0.0261 0.0005 0.0142 -0.0413 0.0806 103 N45 2px 0.0002 0.0003 0.0017 0.0080 0.0046 -0.0036 0.0025 0.0073 -0.0052 0.0061 104 N45 2px -0.0641 -0.1187 0.1865 -0.1306 0.0330 0.0014 -0.0016 0.0183 -0.0017 -0.0038 105 N45 2py -0.0014 -0.0006 0.0234 0.0139 0.0089 -0.0068 -0.0026 0.0050 -0.0054 0.0107 106 N45 2py 0.0445 -0.2017 -0.0757 -0.2322 0.0430 0.0112 0.0047 -0.0136 0.0250 -0.0061 107 N45 2pz 0.0017 0.0226 -0.0181 0.0055 -0.0110 0.0029 -0.0023 -0.0086 -0.0023 -0.0072 108 N45 2pz 0.0028 -0.0278 0.0666 0.1854 -0.1013 0.0125 0.0042 0.0261 -0.0275 0.0118 109 N6 1s 0.0005 -0.0015 -0.0063 0.0071 -0.0025 -0.0198 -0.0009 -0.0199 0.0011 0.0394 110 N6 2px -0.0054 0.0000 0.0210 -0.0075 -0.0043 0.0042 -0.0013 0.0089 -0.0037 -0.0061 111 N6 2px 0.0052 0.1121 0.0323 0.1277 -0.0304 -0.0052 0.0012 -0.0126 -0.0022 0.0029 112 N6 2pz -0.0042 0.0106 0.0193 0.0020 -0.0055 0.0017 0.0023 0.0034 -0.0053 -0.0035 113 N6 2pz -0.0119 -0.0114 -0.0712 0.0977 -0.0489 0.0059 -0.0030 -0.0325 0.0101 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2285 5.2828 5.2856 5.4500 5.5446 5.5736 5.6747 40.1162 40.1421 40.4621 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 0.0413 -0.0123 0.0080 -0.0165 0.0000 -0.0007 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0163 0.2127 -0.0636 0.0335 -0.0950 0.0004 -0.0046 -0.0001 -0.0009 -0.0005 3 FE1 1s 0.0220 -0.3217 0.0967 -0.0228 0.1754 -0.0022 0.0095 0.0011 0.0082 0.0009 4 FE1 1s -0.0325 0.5432 -0.1672 0.0136 -0.6167 0.0145 -0.0389 -0.0171 -0.1266 -0.0013 5 FE1 1s -0.0442 -0.2754 0.0968 -0.5226 1.2215 -0.0274 0.0919 -0.0789 -0.5867 -0.0103 6 FE1 1s -0.0067 -0.0197 0.0069 -0.0163 0.0334 -0.0006 0.0028 -0.0103 -0.0767 -0.0008 7 FE1 2px -0.0001 0.0004 0.0013 0.0000 0.0001 -0.0011 -0.0031 0.0494 -0.0070 1.2423 8 FE1 2px -0.0012 0.0042 0.0129 -0.0001 0.0013 -0.0105 -0.0305 0.0295 -0.0042 0.7951 9 FE1 2px 0.0078 -0.0017 -0.0062 0.0005 -0.0018 0.0232 0.0437 -0.0093 0.0014 -0.4205 10 FE1 2px 0.0119 -0.0811 -0.2694 -0.0145 -0.0013 -0.3090 -0.0338 -0.1213 0.0163 0.2385 11 FE1 2px -0.0005 -0.0045 -0.0106 -0.0086 -0.0157 -0.1544 0.1608 -0.0350 0.0047 0.0618 12 FE1 2pz 0.0001 0.0008 -0.0002 0.0030 0.0109 -0.0003 0.0007 0.0109 0.0857 0.0221 13 FE1 2pz 0.0009 0.0106 -0.0021 0.0275 0.1033 -0.0029 0.0072 0.0066 0.0521 0.0142 14 FE1 2pz -0.0030 0.0077 -0.0047 -0.0507 -0.1940 0.0054 -0.0131 -0.0033 -0.0265 -0.0077 15 FE1 2pz 0.0366 -0.3210 0.1055 0.0206 0.9269 -0.0174 0.0589 0.0296 0.2202 0.0063 16 FE1 2pz 0.0192 0.0554 -0.0214 0.0878 -0.2751 0.0064 -0.0205 0.0282 0.2096 0.0027 17 FE1 3d0 0.0014 -0.0032 0.0012 -0.0045 0.0213 -0.0002 0.0015 0.0001 0.0005 0.0001 18 FE1 3d0 -0.0058 0.0035 -0.0018 0.0417 -0.0896 -0.0002 -0.0057 -0.0031 -0.0233 -0.0003 19 FE1 3d0 -0.0150 0.1471 -0.0497 0.1163 -0.4370 0.0088 -0.0338 -0.0033 -0.0252 -0.0021 20 FE1 3d1+ 0.0034 -0.0066 -0.0231 -0.0004 0.0007 -0.0046 -0.0097 -0.0033 0.0004 -0.0012 21 FE1 3d1+ -0.0158 0.0369 0.1278 0.0019 -0.0065 0.0242 0.0869 0.0245 -0.0033 0.0135 22 FE1 3d1+ -0.0124 0.0340 0.0956 0.0123 0.0361 0.2938 -0.4369 0.0544 -0.0073 -0.0908 23 FE1 3d2+ 0.0011 0.0037 0.0135 0.0002 -0.0004 0.0057 0.0061 0.0004 -0.0001 0.0011 24 FE1 3d2+ 0.0004 -0.0225 -0.0780 -0.0009 0.0038 -0.0291 -0.0584 -0.0069 0.0009 -0.0095 25 FE1 3d2+ -0.0160 -0.0083 -0.0266 -0.0011 -0.0188 0.0950 0.3426 -0.0215 0.0029 0.0598 26 FE1 4f0 0.1146 0.6611 -0.1976 -0.1596 0.0173 0.0017 0.0095 0.0002 0.0018 0.0000 27 FE1 4f1+ 0.8635 -0.1331 -0.4554 -0.0006 0.0069 -0.0277 0.0032 -0.0017 0.0002 -0.0002 28 FE1 4f2+ 0.4744 0.2489 0.8359 -0.0012 -0.0080 0.0202 -0.0298 0.0014 -0.0002 0.0003 29 FE1 4f3+ -0.1208 0.6529 -0.1921 -0.0787 -0.0602 0.0031 -0.0025 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0317 -0.0093 -0.0111 0.0159 -0.0005 0.0012 -0.0004 -0.0030 0.0000 31 FE2 1s 0.0157 0.1623 -0.0477 -0.0685 0.0830 -0.0020 0.0062 0.0037 0.0271 0.0000 32 FE2 1s -0.0212 -0.2369 0.0696 0.1409 -0.1257 0.0009 -0.0093 -0.0072 -0.0532 -0.0001 33 FE2 1s 0.0470 0.3052 -0.0875 -0.4770 0.4161 0.0022 0.0286 0.0127 0.0942 0.0022 34 FE2 1s 0.0396 0.2113 -0.0777 0.5896 -1.1909 0.0245 -0.0894 0.0906 0.6730 0.0085 35 FE2 1s 0.0058 0.0041 -0.0022 0.0109 -0.0373 0.0017 -0.0031 0.0075 0.0557 0.0012 36 FE2 2px -0.0012 0.0008 0.0026 -0.0001 0.0001 -0.0022 -0.0020 1.2314 -0.1662 -0.0510 37 FE2 2px -0.0112 0.0076 0.0248 -0.0007 0.0006 -0.0219 -0.0200 0.7884 -0.1064 -0.0348 38 FE2 2px 0.0159 -0.0110 -0.0360 0.0007 -0.0014 0.0283 0.0362 -0.4165 0.0562 0.0247 39 FE2 2px 0.0209 0.0031 -0.0010 0.0070 0.0202 0.0931 -0.2795 0.2312 -0.0312 -0.1367 40 FE2 2px -0.0076 -0.0016 -0.0109 0.0086 0.0086 0.2156 -0.0757 0.0593 -0.0080 -0.0401 41 FE2 2pz 0.0001 0.0002 0.0000 -0.0103 0.0033 0.0004 0.0002 0.1661 1.2301 -0.0013 42 FE2 2pz 0.0008 0.0013 -0.0002 -0.0987 0.0318 0.0040 0.0014 0.1067 0.7908 -0.0009 43 FE2 2pz -0.0026 -0.0227 0.0063 0.1887 -0.0630 -0.0075 -0.0031 -0.0576 -0.4268 0.0005 44 FE2 2pz 0.0364 0.1599 -0.0431 -0.7630 0.5229 0.0248 0.0323 0.0516 0.3824 0.0032 45 FE2 2pz 0.0139 0.0530 -0.0192 0.1564 -0.2572 0.0027 -0.0195 0.0249 0.1853 0.0033 46 FE2 3d0 -0.0025 -0.0137 0.0040 0.0173 -0.0153 -0.0006 -0.0011 -0.0006 -0.0042 0.0000 47 FE2 3d0 0.0096 0.0293 -0.0080 -0.0599 0.0856 0.0020 0.0057 0.0025 0.0185 0.0004 48 FE2 3d0 0.0062 0.0781 -0.0187 -0.2536 0.3525 -0.0102 0.0247 0.0155 0.1139 0.0002 49 FE2 3d1+ -0.0001 0.0020 0.0068 0.0004 -0.0004 0.0068 0.0070 0.0012 -0.0002 0.0032 50 FE2 3d1+ 0.0151 -0.0159 -0.0529 -0.0039 0.0029 -0.0704 -0.0510 -0.0129 0.0017 -0.0233 51 FE2 3d1+ 0.0036 0.0059 0.0059 0.0184 0.0160 0.5302 -0.0973 0.0889 -0.0119 -0.0624 52 FE2 3d2+ -0.0012 0.0010 0.0037 0.0005 -0.0004 0.0033 0.0070 0.0009 -0.0001 0.0003 53 FE2 3d2+ 0.0102 -0.0088 -0.0304 -0.0038 0.0027 -0.0417 -0.0459 -0.0083 0.0011 -0.0058 54 FE2 3d2+ 0.0023 0.0055 0.0208 0.0201 -0.0105 0.2645 0.2162 0.0562 -0.0077 -0.0229 55 FE2 4f0 0.0029 -0.0898 0.0288 0.0283 0.0558 -0.0091 0.0017 0.0002 0.0010 0.0000 56 FE2 4f1+ 0.0226 -0.0183 -0.0638 -0.0037 0.0026 0.0141 -0.0102 -0.0004 0.0000 -0.0017 57 FE2 4f2+ 0.0244 -0.0219 -0.0718 -0.0056 0.0026 0.0232 -0.0003 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0029 0.0824 -0.0253 -0.0542 -0.0040 0.0017 0.0000 0.0001 0.0006 0.0000 59 H1 1s -0.0056 -0.0041 0.0082 0.0053 0.0017 0.0267 0.0400 0.0152 0.0013 0.0141 60 H1 1s -0.0395 -0.0596 0.0745 0.1473 0.0684 0.0069 0.0208 0.0312 -0.0162 0.0307 61 H23 1s 0.0069 -0.0135 -0.0030 0.0058 0.0098 -0.0263 -0.0388 -0.0139 0.0086 -0.0143 62 H23 1s 0.0332 -0.1648 -0.0041 0.2943 0.1432 -0.0283 -0.0054 -0.0360 -0.0192 -0.0301 63 O1 1s -0.0119 -0.1296 0.2326 0.0808 0.0345 -0.0465 -0.0656 0.0005 -0.0016 0.0018 64 O1 1s -0.0139 -0.2741 0.4368 0.1881 0.0946 -0.1456 -0.2087 -0.0447 -0.0223 -0.0385 65 O1 2px -0.0169 -0.0310 0.0644 0.0354 0.0143 0.0119 0.0199 0.0180 0.0024 0.0168 66 O1 2px 0.0542 0.1793 -0.2663 -0.2021 -0.0900 -0.0607 -0.1058 -0.0551 0.0153 -0.0551 67 O1 2px 0.0236 0.0740 -0.0011 -0.1531 -0.0613 -0.1282 -0.2051 -0.0430 0.0267 -0.0433 68 O1 2pz -0.0122 0.0129 -0.0282 -0.0008 -0.0014 -0.0110 0.0065 0.0012 0.0042 -0.0012 69 O1 2pz 0.0308 -0.0291 0.1138 -0.0326 0.0715 0.0626 -0.0310 0.0284 0.0020 -0.0260 70 O1 2pz -0.0039 0.0723 -0.0219 0.2090 -0.4206 0.0678 -0.0650 0.0935 0.0278 -0.0934 71 O1 3d0 0.0026 0.0138 0.0120 -0.0165 -0.0111 0.0103 0.0129 0.0030 0.0042 0.0025 72 O1 3d1+ -0.0054 0.0071 -0.0454 0.0104 -0.0200 -0.0013 -0.0022 0.0017 -0.0002 -0.0038 73 O1 3d2+ -0.0029 -0.0210 0.0399 0.0152 0.0056 0.0053 0.0087 0.0044 0.0005 0.0048 74 O23 1s 0.0160 -0.4180 -0.0694 0.1640 0.0623 0.0345 0.0678 -0.0011 -0.0030 -0.0018 75 O23 1s 0.0240 -0.8389 -0.1044 0.3875 0.1599 0.1172 0.2175 0.0334 -0.0612 0.0399 76 O23 2px 0.0053 0.0538 0.0130 -0.0348 -0.0157 -0.0030 -0.0113 0.0085 -0.0060 0.0086 77 O23 2px -0.0054 -0.2552 0.0060 0.1979 0.0984 -0.0132 0.0106 -0.0365 -0.0029 -0.0337 78 O23 2px 0.0064 -0.0474 0.0957 0.1550 0.0698 0.0723 0.1357 -0.0596 -0.0129 -0.0495 79 O23 2py -0.0233 0.0923 0.0189 -0.0583 -0.0296 0.0208 0.0262 0.0137 -0.0103 0.0148 80 O23 2py 0.0690 -0.4649 -0.0634 0.3361 0.1771 -0.0933 -0.1073 -0.0462 -0.0072 -0.0439 81 O23 2py 0.0136 -0.1221 0.0185 0.2493 0.1442 -0.2113 -0.2943 -0.0250 -0.0329 -0.0200 82 O23 2pz 0.0098 0.0461 0.0110 -0.0001 -0.0018 0.0104 -0.0063 0.0006 0.0087 0.0014 83 O23 2pz -0.0130 -0.1454 -0.0612 -0.0740 0.1357 -0.0600 0.0427 -0.0261 0.0151 0.0262 84 O23 2pz 0.0036 0.1416 -0.0557 0.3948 -0.8505 -0.0447 -0.0280 -0.0774 0.0915 0.0949 85 O23 3d2- -0.0035 -0.0565 0.0008 0.0256 0.0119 -0.0050 -0.0043 -0.0058 0.0026 -0.0064 86 O23 3d1- 0.0057 -0.0434 -0.0267 -0.0167 0.0358 0.0027 -0.0027 -0.0021 0.0002 0.0003 87 O23 3d0 -0.0026 0.0147 -0.0209 -0.0343 -0.0194 -0.0075 -0.0149 -0.0012 0.0095 -0.0028 88 O23 3d1+ -0.0060 -0.0234 -0.0104 -0.0106 0.0202 -0.0067 0.0070 0.0069 -0.0010 -0.0081 89 O23 3d2+ -0.0117 0.0408 0.0272 -0.0144 -0.0070 0.0063 0.0080 -0.0020 -0.0008 -0.0012 90 N12 1s 0.0155 -0.1018 0.0411 -0.3648 -1.1919 -0.1293 0.7699 -0.0027 -0.0009 -0.0036 91 N12 2px 0.0024 -0.0041 0.0096 -0.0228 -0.0591 0.0008 0.0238 0.0022 0.0005 0.0028 92 N12 2px 0.0019 0.0274 0.0160 0.0369 0.0281 -0.0833 0.0406 -0.0105 0.0133 -0.0244 93 N12 2py -0.0013 -0.0096 0.0096 -0.0401 -0.1039 -0.0158 0.0652 -0.0006 0.0014 0.0058 94 N12 2py -0.0035 0.0335 -0.0315 0.0691 0.0591 0.0564 0.0044 0.0063 0.0197 0.0174 95 N12 2pz 0.0027 0.0017 0.0052 -0.0294 -0.0816 -0.0141 0.0458 0.0007 0.0015 0.0046 96 N12 2pz -0.0023 0.0050 -0.0320 0.0080 0.0304 -0.0245 0.0406 -0.0115 -0.0029 0.0166 97 N3 1s -0.0021 -0.0506 -0.0199 -0.1635 -0.5053 0.1823 -0.8887 0.0024 -0.0009 0.0031 98 N3 2px -0.0020 0.0057 0.0086 0.0125 0.0249 -0.0097 0.0363 0.0003 -0.0008 0.0062 99 N3 2px 0.0013 -0.0237 -0.0010 -0.0399 -0.0341 0.0109 0.0179 -0.0045 -0.0113 0.0025 100 N3 2pz -0.0018 -0.0041 -0.0074 -0.0202 -0.0571 0.0256 -0.0912 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0027 0.0173 0.0290 0.0037 0.0186 0.0232 -0.0357 0.0106 -0.0036 -0.0161 102 N45 1s -0.0023 -0.1768 0.0385 -1.0767 0.3790 0.8949 0.1882 -0.0010 0.0189 -0.0022 103 N45 2px -0.0005 -0.0124 0.0021 -0.0580 0.0151 0.0293 0.0100 0.0021 -0.0061 0.0018 104 N45 2px -0.0044 0.0274 0.0046 0.0561 0.0205 0.0677 -0.0583 -0.0269 -0.0058 -0.0107 105 N45 2py -0.0013 -0.0201 0.0079 -0.1005 0.0275 0.0808 0.0112 0.0042 -0.0106 -0.0012 106 N45 2py 0.0039 0.0420 -0.0046 0.1021 0.0204 -0.0426 0.0561 0.0147 -0.0185 0.0028 107 N45 2pz 0.0000 0.0115 -0.0047 0.0745 -0.0237 -0.0568 -0.0052 -0.0036 0.0067 -0.0001 108 N45 2pz -0.0021 0.0030 -0.0030 -0.0222 0.0101 -0.0478 0.0073 -0.0135 0.0194 0.0120 109 N6 1s -0.0198 -0.0846 0.0442 -0.5957 0.1848 -0.8260 -0.1627 0.0047 0.0088 0.0022 110 N6 2px 0.0019 0.0124 -0.0031 0.0624 -0.0149 0.0757 0.0128 0.0070 0.0049 -0.0001 111 N6 2px -0.0011 -0.0195 0.0179 -0.0515 -0.0162 0.0183 0.0147 0.0029 0.0091 -0.0024 112 N6 2pz 0.0019 0.0065 -0.0010 0.0413 -0.0110 0.0523 0.0038 0.0048 0.0025 0.0002 113 N6 2pz -0.0012 0.0034 0.0022 -0.0106 0.0071 0.0435 -0.0065 0.0171 0.0065 -0.0123 Orbital 111 112 113 Energy 40.5083 56.1718 56.5522 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3060 -1.6706 2 FE1 1s -0.0265 0.2815 -1.6333 3 FE1 1s 0.0506 -0.1441 0.9768 4 FE1 1s -0.0785 0.0225 -0.8295 5 FE1 1s -0.5390 0.1780 0.4945 6 FE1 1s -0.0423 -0.0078 -0.0196 7 FE1 2px -0.0221 0.0000 0.0000 8 FE1 2px -0.0141 0.0000 0.0000 9 FE1 2px 0.0075 0.0000 0.0000 10 FE1 2px -0.0043 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2410 -0.0034 0.0112 13 FE1 2pz 0.7971 -0.0054 0.0201 14 FE1 2pz -0.4288 0.0072 -0.0453 15 FE1 2pz 0.3494 0.1174 0.4045 16 FE1 2pz 0.1439 -0.0287 -0.0417 17 FE1 3d0 0.0039 0.0040 0.0087 18 FE1 3d0 -0.0142 -0.0349 -0.0418 19 FE1 3d0 -0.1216 -0.0548 -0.2262 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0016 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0011 0.0000 0.0000 26 FE1 4f0 0.0011 0.0036 -0.0003 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0029 30 FE2 1s 0.0010 1.6691 0.3154 31 FE2 1s -0.0013 1.6258 0.3249 32 FE2 1s -0.0042 -0.9617 -0.2171 33 FE2 1s 0.1254 0.7615 0.2865 34 FE2 1s 0.4392 -0.4033 -0.3378 35 FE2 1s 0.0664 0.0144 0.0146 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0025 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0879 0.0121 0.0004 42 FE2 2pz -0.0594 0.0213 0.0015 43 FE2 2pz 0.0333 -0.0457 -0.0083 44 FE2 2pz 0.1735 0.3204 0.2552 45 FE2 2pz 0.1742 -0.0338 -0.0434 46 FE2 3d0 0.0002 -0.0068 -0.0071 47 FE2 3d0 0.0201 0.0275 0.0494 48 FE2 3d0 0.0258 0.1885 0.1340 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0012 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0013 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0028 0.0001 59 H1 1s -0.0043 -0.0015 0.0014 60 H1 1s 0.0112 -0.0613 0.0415 61 H23 1s -0.0078 -0.0031 0.0029 62 H23 1s 0.0240 -0.1226 0.0830 63 O1 1s -0.0009 -0.0341 0.0229 64 O1 1s 0.0284 -0.1000 0.0713 65 O1 2px -0.0068 -0.0087 0.0057 66 O1 2px -0.0031 0.0889 -0.0629 67 O1 2px -0.0214 0.0926 -0.0637 68 O1 2pz 0.0037 -0.0038 -0.0049 69 O1 2pz 0.0042 0.0453 0.0647 70 O1 2pz 0.0193 -0.1016 -0.1469 71 O1 3d0 -0.0056 0.0016 -0.0019 72 O1 3d1+ 0.0012 -0.0100 -0.0138 73 O1 3d2+ -0.0022 -0.0056 0.0037 74 O23 1s -0.0016 -0.0681 0.0458 75 O23 1s 0.0548 -0.2001 0.1427 76 O23 2px 0.0064 0.0087 -0.0057 77 O23 2px 0.0047 -0.0889 0.0629 78 O23 2px 0.0230 -0.0926 0.0639 79 O23 2py 0.0110 0.0152 -0.0099 80 O23 2py 0.0078 -0.1540 0.1090 81 O23 2py 0.0387 -0.1604 0.1103 82 O23 2pz 0.0074 -0.0075 -0.0098 83 O23 2pz 0.0069 0.0907 0.1295 84 O23 2pz 0.0335 -0.2035 -0.2940 85 O23 3d2- -0.0035 -0.0096 0.0064 86 O23 3d1- -0.0019 0.0174 0.0239 87 O23 3d0 -0.0110 0.0031 -0.0039 88 O23 3d1+ -0.0010 0.0100 0.0138 89 O23 3d2+ 0.0021 0.0056 -0.0037 90 N12 1s -0.0187 -0.0043 -0.0026 91 N12 2px 0.0057 0.0011 -0.0006 92 N12 2px 0.0059 0.0036 -0.0399 93 N12 2py 0.0098 0.0019 -0.0010 94 N12 2py 0.0092 0.0061 -0.0692 95 N12 2pz 0.0060 0.0021 -0.0027 96 N12 2pz 0.0187 -0.0083 -0.0300 97 N3 1s -0.0094 -0.0021 -0.0013 98 N3 2px -0.0059 -0.0011 0.0006 99 N3 2px -0.0056 -0.0036 0.0400 100 N3 2pz 0.0031 0.0010 -0.0013 101 N3 2pz 0.0098 -0.0042 -0.0151 102 N45 1s -0.0008 0.0009 0.0053 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0076 0.0389 0.0117 105 N45 2py -0.0001 0.0015 -0.0016 106 N45 2py -0.0135 0.0674 0.0205 107 N45 2pz 0.0007 -0.0031 0.0011 108 N45 2pz -0.0055 -0.0245 -0.0181 109 N6 1s -0.0005 0.0005 0.0027 110 N6 2px 0.0001 -0.0009 0.0009 111 N6 2px 0.0078 -0.0389 -0.0117 112 N6 2pz 0.0004 -0.0015 0.0005 113 N6 2pz -0.0024 -0.0123 -0.0091 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2476 -2.9701 -1.5323 -0.9088 -0.8353 -0.7827 -0.7719 -0.7343 -0.7151 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0032 1 FE1 2py -0.0001 0.1108 -0.0046 0.0059 -0.0016 -0.0097 -0.0011 0.0055 -0.0004 0.0003 2 FE1 2py -0.0006 0.7330 -0.0321 0.0418 -0.0116 -0.0686 -0.0075 0.0393 -0.0028 0.0023 3 FE1 2py 0.0000 0.3970 -0.0114 0.0181 -0.0107 -0.0330 -0.0104 0.0480 -0.0037 -0.0030 4 FE1 2py -0.0040 0.0064 0.0163 -0.0076 0.0465 0.0825 -0.0407 -0.0038 0.0037 -0.0004 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0113 -0.0347 0.0650 0.1073 -0.2379 0.0171 0.0209 6 FE1 3d2- -0.0002 0.0005 -0.0088 0.0147 0.0060 -0.0233 0.0531 -0.0205 -0.0024 -0.8346 7 FE1 3d2- -0.0001 0.0007 -0.0063 0.0032 0.0042 -0.0073 0.0473 -0.0317 -0.0007 -0.2562 8 FE1 3d2- 0.0036 -0.0006 -0.0056 0.0308 0.0711 -0.0080 -0.0233 -0.0819 0.0099 0.0230 9 FE1 3d1- 0.0000 0.0002 -0.0131 0.0416 -0.0051 -0.0279 0.0229 -0.0492 0.0039 0.1393 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0191 -0.0051 -0.0117 0.0243 -0.0666 0.0052 0.0517 11 FE1 3d1- -0.0008 0.0001 0.0041 -0.0094 -0.0496 0.0133 0.1318 -0.2088 0.0112 0.0304 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0003 0.0009 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0046 0.0066 -0.0093 0.0082 -0.0020 0.0007 0.0002 -0.0001 16 FE2 2py -0.7496 -0.0010 -0.0326 0.0472 -0.0672 0.0590 -0.0142 0.0048 0.0018 -0.0003 17 FE2 2py -0.3818 -0.0006 -0.0080 0.0110 -0.0469 0.0188 0.0038 0.0095 0.0001 -0.0041 18 FE2 2py 0.0036 0.0001 0.0318 -0.0653 0.0528 -0.1102 0.0752 -0.0607 -0.0110 0.0168 19 FE2 2py 0.0004 0.0000 -0.0012 0.0121 0.2586 -0.0519 -0.1111 0.0069 0.0038 0.0106 20 FE2 3d2- -0.0012 0.0002 -0.0137 0.0392 0.0665 0.0805 0.0057 0.0332 -0.0066 -0.1917 21 FE2 3d2- 0.0001 -0.0001 -0.0106 0.0222 0.0625 0.0452 -0.0021 0.0245 -0.0036 -0.0433 22 FE2 3d2- -0.0044 -0.0008 -0.0014 0.0192 0.0758 0.0383 0.0337 -0.0890 0.0004 0.0247 23 FE2 3d1- 0.0028 0.0001 0.0212 -0.0923 -0.0712 -0.0476 0.0630 0.0079 -0.0065 0.1556 24 FE2 3d1- 0.0016 0.0005 0.0164 -0.0528 -0.0804 -0.0192 0.0511 0.0061 -0.0043 0.0363 25 FE2 3d1- 0.0002 -0.0004 0.0067 -0.0464 -0.1815 0.0030 0.1453 -0.0605 -0.0141 -0.0046 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0003 0.0002 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0009 0.0020 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0005 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1619 -0.3182 0.0250 0.0031 -0.0688 -0.0385 0.0076 -0.0156 30 H23 1s -0.0034 0.0008 -0.0174 -0.1356 -0.1323 -0.0146 -0.0441 0.1184 -0.0127 -0.0400 31 O1 2py -0.0005 0.0006 0.0039 -0.0707 0.1374 0.1301 0.4083 0.2307 0.3025 0.0480 32 O1 2py -0.0009 0.0012 0.0010 -0.0535 0.1020 0.1077 0.3345 0.2052 0.2554 0.0470 33 O1 2py -0.0006 -0.0003 0.0007 -0.0161 -0.1110 0.0078 0.0622 0.1782 0.0632 -0.0162 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0001 0.0004 0.0020 0.0016 0.0035 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0003 -0.0016 -0.0018 -0.0016 -0.0013 36 O23 1s -0.0038 0.0058 0.6239 -0.0940 -0.0238 0.0131 -0.0538 0.0078 0.0058 -0.0466 37 O23 1s 0.0089 -0.0070 -0.7403 0.1485 -0.0620 -0.0296 0.1296 0.1242 -0.0296 0.0812 38 O23 2px 0.0029 -0.0031 0.0215 0.3993 -0.1268 -0.1133 -0.2025 -0.0718 0.6518 -0.0178 39 O23 2px 0.0009 -0.0026 0.0035 0.3281 -0.1211 -0.0976 -0.1618 -0.0472 0.5432 -0.0139 40 O23 2px 0.0001 -0.0002 0.0106 0.0650 -0.0164 -0.0122 -0.0371 -0.0430 0.1481 0.0097 41 O23 2py 0.0037 -0.0042 0.0461 0.5584 0.0338 0.0506 0.2918 0.1103 -0.3946 0.0662 42 O23 2py 0.0003 -0.0021 0.0118 0.4667 -0.0288 0.0371 0.2420 0.1383 -0.3379 0.0716 43 O23 2py -0.0044 -0.0010 0.0215 0.0847 -0.2240 -0.0118 0.0286 0.2366 -0.1111 -0.0140 44 O23 2pz -0.0045 -0.0049 0.0059 -0.0488 -0.0242 -0.7396 0.2888 -0.0852 -0.0099 0.0272 45 O23 2pz -0.0061 -0.0048 0.0078 -0.0303 0.0220 -0.6189 0.1971 -0.0344 -0.0065 0.0327 46 O23 2pz -0.0077 0.0012 0.0028 -0.0183 -0.1986 -0.0252 0.2571 -0.2023 0.0028 0.0214 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0006 0.0006 -0.0017 -0.0006 -0.0043 -0.0006 48 O23 3d1- -0.0015 -0.0017 0.0011 -0.0033 0.0044 -0.0016 -0.0048 0.0028 0.0021 -0.0016 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0022 0.0053 0.0030 0.0045 -0.0009 -0.0009 50 O23 3d1+ -0.0013 -0.0014 0.0002 -0.0022 0.0038 -0.0016 -0.0008 0.0029 -0.0037 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0005 0.0000 0.0022 0.0008 -0.0063 0.0019 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0056 0.0279 0.0483 -0.1280 0.0095 0.0064 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0045 -0.0170 -0.0732 -0.1189 0.3219 -0.0218 -0.0272 54 N12 2px -0.0014 -0.0011 0.0030 -0.0119 -0.0283 -0.0676 -0.1135 0.3252 -0.0286 -0.0334 55 N12 2py 0.0000 -0.0024 0.0004 -0.0079 -0.0291 -0.1194 -0.2072 0.5489 -0.0419 -0.0363 56 N12 2py -0.0004 -0.0036 -0.0039 -0.0035 -0.0349 -0.1591 -0.2600 0.6889 -0.0492 -0.0718 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0054 -0.0261 -0.1051 -0.1746 0.4554 -0.0333 -0.0262 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0003 -0.0088 -0.1051 -0.2200 0.5423 -0.0390 -0.0590 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0035 -0.0004 -0.0035 0.0016 0.0053 60 N3 2py 0.0007 -0.0009 -0.0047 0.0086 0.0089 -0.0226 -0.0310 0.0626 -0.0061 -0.0072 61 N45 1s -0.0020 0.0000 -0.0008 0.0153 0.1304 -0.0151 -0.0408 -0.0105 0.0035 0.0051 62 N45 2px 0.0013 0.0000 0.0004 -0.0362 -0.3262 0.0434 0.0984 0.0294 -0.0059 -0.0170 63 N45 2px 0.0034 0.0004 0.0011 -0.0343 -0.3253 0.0253 0.0787 0.0465 -0.0048 -0.0249 64 N45 2py 0.0021 0.0000 0.0014 -0.0631 -0.5594 0.0652 0.1694 0.0473 -0.0161 -0.0281 65 N45 2py 0.0054 -0.0002 -0.0043 -0.0686 -0.7167 0.0961 0.2124 0.0597 -0.0206 -0.0454 66 N45 2pz -0.0020 0.0000 -0.0006 0.0495 0.4596 -0.0568 -0.1318 -0.0374 0.0109 0.0241 67 N45 2pz -0.0010 0.0001 -0.0042 0.0629 0.4934 -0.0550 -0.1994 -0.0228 0.0207 0.0300 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0036 -0.0051 -0.0006 -0.0014 0.0018 0.0007 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0032 -0.0660 0.0254 0.0348 -0.0100 -0.0020 -0.0009 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1616 -0.1322 -0.0816 -0.0547 -0.0276 -0.0196 -0.0155 Occ. No. 1.0526 0.9946 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 0.0016 0.0000 -0.0019 0.0017 -0.0024 -0.0004 0.0012 0.0004 0.0006 2 FE1 2py -0.0017 0.0117 -0.0003 -0.0139 0.0124 -0.0176 -0.0030 0.0087 0.0027 0.0044 3 FE1 2py -0.0032 -0.0050 -0.0019 0.0077 0.0002 -0.0154 0.0022 0.0120 0.0056 -0.0021 4 FE1 2py -0.0052 -0.0334 0.0399 -0.2803 0.0660 0.5116 0.1857 -0.2399 -0.0887 0.1525 5 FE1 2py 0.0092 0.0546 -0.0058 0.2271 -2.2940 -0.2672 -1.1724 -0.3046 -0.1399 0.4184 6 FE1 3d2- 0.0074 -0.2042 0.2017 0.0139 0.0016 0.0156 0.0177 0.0051 -0.0049 -0.0502 7 FE1 3d2- 0.0057 -0.0531 0.0573 0.0143 -0.0113 -0.0231 -0.0141 -0.0118 -0.0068 -0.0309 8 FE1 3d2- 0.0108 0.0407 0.0392 -0.0762 0.2731 0.4656 0.3520 0.4557 0.1224 -0.0269 9 FE1 3d1- -0.2894 -0.8118 -0.1379 0.0056 0.0222 0.0219 0.0277 0.0038 0.0051 0.0468 10 FE1 3d1- -0.0949 -0.2538 -0.0470 0.0174 -0.0010 -0.0103 0.0013 0.0028 0.0050 0.0331 11 FE1 3d1- 0.0273 0.1003 -0.0483 0.0569 0.3148 -0.2347 0.0372 -0.0996 -0.0353 -0.1055 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0005 0.0001 0.0018 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0001 -0.0004 15 FE2 2py -0.0003 0.0000 0.0024 -0.0035 -0.0004 -0.0019 -0.0018 0.0037 0.0016 0.0035 16 FE2 2py -0.0026 0.0003 0.0173 -0.0260 -0.0031 -0.0142 -0.0129 0.0275 0.0114 0.0254 17 FE2 2py 0.0011 -0.0002 -0.0076 0.0073 -0.0103 -0.0032 -0.0036 0.0000 0.0045 0.0201 18 FE2 2py 0.0144 0.0328 -0.0472 -0.2428 0.2351 0.3636 0.3214 0.0082 -0.0478 -0.3583 19 FE2 2py -0.0016 -0.0151 0.0624 1.5764 1.4419 -1.0562 0.0403 1.5913 0.3722 -0.4989 20 FE2 3d2- -0.6904 0.2912 -0.4732 0.0075 -0.0002 0.0485 -0.0301 -0.0203 -0.0034 0.0100 21 FE2 3d2- -0.1643 0.0611 -0.0960 0.0116 0.0167 -0.0091 -0.0058 -0.0047 0.0027 -0.0088 22 FE2 3d2- 0.0194 0.0256 0.0369 -0.0990 -0.2912 0.2376 0.0352 0.1368 -0.0382 0.1818 23 FE2 3d1- -0.5066 0.0813 0.7338 0.0217 0.0246 -0.0058 -0.0336 -0.0204 -0.0069 -0.0071 24 FE2 3d1- -0.1204 0.0199 0.1546 -0.0224 0.0095 0.0444 -0.0060 -0.0142 -0.0017 0.0033 25 FE2 3d1- 0.0279 0.0445 -0.1191 0.2599 0.1567 -0.1688 0.0529 0.2787 0.0042 -0.0594 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 -0.0001 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0004 0.0006 0.0010 -0.0009 -0.0022 -0.0010 -0.0009 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0004 0.0016 0.0005 0.0007 29 H23 1s -0.0021 -0.0347 -0.0442 0.0008 0.0090 -0.0541 -0.0740 -0.0244 -0.0124 -0.0436 30 H23 1s -0.0096 -0.0607 -0.0774 -0.2507 0.0322 0.6915 0.5663 -0.2368 -0.0231 0.1454 31 O1 2py 0.0488 -0.0360 -0.0143 -0.0475 0.0314 0.0702 -0.0250 0.0862 -0.0339 -0.0301 32 O1 2py 0.0445 -0.0390 -0.0160 -0.0065 0.0242 0.0948 -0.0232 0.1596 -0.0608 -0.0548 33 O1 2py -0.0057 -0.0391 -0.0439 -0.3100 0.1449 -0.2556 0.0995 -1.0720 0.2150 0.1670 34 O1 3d2- 0.0002 -0.0007 -0.0002 -0.0014 0.0006 -0.0027 -0.0020 -0.0014 0.0019 0.0014 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0002 -0.0015 0.0014 -0.0040 0.0003 -0.0019 0.0058 36 O23 1s -0.0147 -0.0592 -0.0708 -0.0518 0.0285 -0.0789 -0.0791 0.0278 0.0028 -0.0093 37 O23 1s 0.0335 0.0987 0.0928 0.3491 -0.1562 0.0082 0.0759 -0.0291 -0.0285 -0.0120 38 O23 2px -0.0418 0.0673 0.0666 0.0082 -0.0024 -0.1349 -0.0555 -0.0717 -0.0919 -0.0221 39 O23 2px -0.0347 0.0794 0.0673 -0.0765 0.0263 -0.1106 -0.0601 -0.1332 -0.1861 -0.0387 40 O23 2px 0.0092 0.0370 0.0293 -0.2926 -0.0020 1.6138 1.1840 0.3166 0.6573 0.3438 41 O23 2py 0.0304 0.0426 0.0864 -0.0926 0.0631 -0.1009 -0.1674 -0.0310 0.0207 -0.0994 42 O23 2py 0.0338 0.0569 0.0849 -0.1687 0.0973 -0.0328 -0.2029 -0.0878 0.0293 -0.1698 43 O23 2py 0.0034 -0.0134 -0.0409 -1.0346 0.2941 2.4863 2.5017 -0.7717 -0.3311 0.8578 44 O23 2pz -0.0143 0.1102 -0.1562 -0.0686 -0.0850 -0.0176 -0.0181 0.1020 0.0330 -0.0241 45 O23 2pz -0.0127 0.1106 -0.1377 -0.0952 -0.0964 -0.0004 -0.0320 0.1302 0.0542 -0.0320 46 O23 2pz 0.0226 0.1007 -0.0977 -0.0631 -1.0310 -0.0056 -0.4304 -1.0193 -0.3898 0.9138 47 O23 3d2- -0.0001 -0.0034 -0.0032 0.0038 -0.0021 0.0021 0.0033 -0.0035 -0.0021 0.0015 48 O23 3d1- -0.0015 -0.0046 0.0033 -0.0007 -0.0027 0.0012 -0.0003 0.0015 0.0033 -0.0006 49 O23 3d0 0.0001 0.0019 0.0037 -0.0069 0.0026 -0.0038 0.0005 0.0038 0.0014 0.0048 50 O23 3d1+ -0.0012 -0.0029 0.0014 -0.0002 0.0001 -0.0013 0.0045 0.0020 -0.0043 -0.0048 51 O23 3d2+ 0.0003 0.0012 0.0018 -0.0038 0.0019 -0.0041 -0.0039 0.0025 -0.0023 0.0006 52 N12 1s 0.0036 0.0193 -0.0011 -0.0110 0.0134 -0.0067 0.0031 0.0000 -0.0001 0.0092 53 N12 2px -0.0107 -0.0543 0.0037 -0.0016 0.0422 -0.0225 0.0192 -0.0559 0.0222 0.1945 54 N12 2px -0.0217 -0.0901 -0.0099 0.0040 0.1308 -0.1703 -0.0217 -0.2622 -0.0011 0.6046 55 N12 2py -0.0213 -0.0993 0.0041 0.0202 -0.0061 0.0359 0.0319 -0.0069 -0.0031 -0.0225 56 N12 2py -0.0449 -0.1865 0.0061 -0.0469 0.2070 0.1664 0.1487 -0.0897 -0.0044 -0.0292 57 N12 2pz -0.0193 -0.0828 0.0013 -0.0051 0.0254 0.0405 0.0256 0.0564 -0.0111 -0.1810 58 N12 2pz -0.0366 -0.1536 0.0178 -0.0779 0.1700 0.2048 0.1262 0.1519 -0.0148 -0.5324 59 N3 2py -0.0013 -0.0025 -0.0011 0.0103 -0.0349 0.0303 -0.0029 0.0262 -0.0017 -0.1339 60 N3 2py -0.0037 -0.0146 0.0111 -0.0273 0.0072 0.2135 0.0944 0.1490 -0.0096 -0.3880 61 N45 1s -0.0031 -0.0029 0.0282 -0.0260 -0.0050 -0.0043 0.0036 0.0138 0.0066 0.0076 62 N45 2px 0.0038 0.0078 -0.0788 -0.0480 -0.0476 -0.0828 0.1477 -0.0477 0.2987 -0.0609 63 N45 2px 0.0045 0.0009 -0.0957 -0.1649 -0.0854 -0.2795 0.4863 -0.1698 0.9411 -0.2773 64 N45 2py 0.0134 0.0135 -0.1378 0.0405 -0.0026 0.0580 0.0748 -0.2291 -0.2400 -0.0671 65 N45 2py 0.0166 0.0238 -0.2121 -0.1043 -0.0579 0.1946 0.3197 -0.7440 -0.7584 -0.3028 66 N45 2pz -0.0130 -0.0096 0.1102 0.0048 -0.0133 -0.1345 0.2136 -0.1223 -0.0329 -0.1232 67 N45 2pz -0.0161 -0.0293 0.1720 0.0280 0.0316 -0.2726 0.6356 -0.3785 -0.0684 -0.3892 68 N6 2py 0.0034 -0.0001 -0.0003 0.0623 0.0451 0.1239 -0.1015 -0.1772 0.1277 -0.0523 69 N6 2py 0.0041 0.0108 -0.0213 0.0934 0.0642 0.4278 -0.2854 -0.5312 0.3926 -0.1453 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0077 0.0282 0.0354 0.0729 0.0800 0.1098 0.1453 0.1930 0.2295 0.2519 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0033 0.0011 -0.0012 0.0039 -0.0019 -0.0020 -0.0150 -0.0089 0.0036 0.0015 2 FE1 2py 0.0241 0.0080 -0.0090 0.0283 -0.0135 -0.0149 -0.1090 -0.0650 0.0259 0.0107 3 FE1 2py -0.0140 0.0004 -0.0130 0.0355 -0.0234 -0.0054 -0.0892 -0.0531 0.0486 0.0214 4 FE1 2py 0.2713 -0.0164 0.4249 -0.7646 0.4377 0.2641 1.3473 0.6110 -0.7764 -0.4900 5 FE1 2py 1.6991 0.3762 0.1670 -0.3215 0.6917 -0.7818 -0.5142 -0.2532 0.6092 0.1666 6 FE1 3d2- -0.0148 -0.0126 0.0323 -0.0073 0.0017 0.0012 -0.0325 -0.0302 0.0300 -0.0887 7 FE1 3d2- -0.0199 -0.0125 0.0588 -0.0075 0.0067 -0.0187 0.0073 0.0257 0.0616 -0.1266 8 FE1 3d2- 0.1057 0.0791 -0.9666 0.2528 -0.2870 0.2850 0.4046 -0.0770 -0.5960 2.7254 9 FE1 3d1- 0.0199 0.0080 -0.0022 0.0020 0.0027 -0.0132 -0.0462 -0.0028 0.0278 0.0831 10 FE1 3d1- 0.0123 0.0098 -0.0311 0.0164 -0.0058 -0.0137 0.0427 0.0373 -0.0057 0.1007 11 FE1 3d1- -0.3164 -0.1108 0.7028 -0.1387 0.1740 -0.0472 -0.0832 0.3817 0.5774 -1.9549 12 FE1 4f3- 0.0006 -0.0016 0.0004 -0.0001 0.0016 0.0002 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0011 0.0000 0.0010 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0006 15 FE2 2py 0.0047 0.0003 -0.0057 -0.0064 -0.0046 0.0171 -0.0059 0.0011 0.0009 -0.0068 16 FE2 2py 0.0346 0.0020 -0.0418 -0.0476 -0.0336 0.1261 -0.0433 0.0080 0.0063 -0.0503 17 FE2 2py 0.0280 -0.0012 -0.0119 -0.0290 -0.0285 0.0748 -0.0332 0.0165 0.0239 -0.0292 18 FE2 2py -0.7097 -0.0231 0.1394 0.8760 0.2958 -1.5689 0.5248 -0.3955 -0.5269 0.5265 19 FE2 2py -0.1531 -0.0378 -1.4504 0.1549 -0.3568 0.4009 0.4262 0.6107 -0.0358 0.2042 20 FE2 3d2- -0.0163 -0.0054 -0.0204 0.0055 -0.0343 0.0376 0.0327 -0.0741 0.0371 0.0034 21 FE2 3d2- -0.0319 -0.0095 -0.0209 0.0272 -0.0397 0.0059 0.0572 -0.0420 0.0498 0.0370 22 FE2 3d2- 0.6980 0.1905 0.6606 -0.4965 1.0369 -0.7351 -1.2366 1.8666 -0.7814 -0.9169 23 FE2 3d1- -0.0152 -0.0006 0.0134 0.0126 0.0059 -0.0290 0.0266 -0.0761 -0.0053 0.0141 24 FE2 3d1- -0.0059 -0.0058 -0.0298 0.0002 -0.0451 0.0633 -0.0011 -0.0622 0.0250 -0.0135 25 FE2 3d1- 0.3030 0.1145 0.2524 -0.3999 0.7889 -0.3907 -0.5512 1.3830 -0.8632 -0.7042 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0003 0.0010 -0.0016 0.0010 -0.0006 -0.0020 0.0015 28 FE2 4f1- -0.0001 -0.0002 -0.0008 0.0006 -0.0015 0.0012 -0.0007 0.0018 0.0023 0.0011 29 H23 1s 0.0088 0.0068 -0.0444 -0.0338 0.0333 0.0139 -0.0011 -0.1571 -0.2296 -0.0981 30 H23 1s -0.2067 0.0153 0.0602 -0.0992 0.1373 0.2334 -0.0689 -2.0942 -3.3890 -1.0073 31 O1 2py 0.0627 0.0601 -0.0724 0.0202 0.0438 0.0295 0.0038 -0.0962 0.1000 -0.0930 32 O1 2py 0.0946 0.1293 -0.1799 0.0864 0.1117 0.0683 0.0602 -0.2221 0.2771 -0.2333 33 O1 2py -1.0839 -0.9569 1.0742 -0.3763 -1.7265 0.3089 -0.1287 -0.8118 0.2059 -0.7475 34 O1 3d2- 0.0000 -0.0035 0.0010 -0.0025 -0.0095 0.0054 -0.0075 -0.0106 0.0055 -0.0085 35 O1 3d1- -0.0022 -0.0035 -0.0035 -0.0013 -0.0009 0.0061 0.0065 -0.0012 -0.0002 0.0071 36 O23 1s 0.0643 0.0163 -0.0488 -0.0142 -0.0013 0.0377 -0.0639 -0.0791 -0.0296 -0.0445 37 O23 1s -0.1524 -0.0348 0.2621 0.0739 0.1642 -0.4672 0.7194 0.6648 0.3923 0.3186 38 O23 2px -0.0807 0.0951 0.0405 0.0615 0.1145 0.0333 0.0269 -0.0017 -0.2555 0.0520 39 O23 2px -0.1458 0.2372 0.1421 0.1621 0.3793 0.1062 0.0471 -0.0491 -0.8010 0.1344 40 O23 2px 0.7134 -0.9513 -0.4227 -1.4565 -0.8980 -1.4782 -0.2080 0.1223 -2.0725 0.3390 41 O23 2py 0.0522 -0.0344 -0.0993 -0.0732 0.0288 -0.0699 0.0390 -0.1762 -0.2787 -0.0839 42 O23 2py 0.0917 -0.0809 -0.1736 -0.2207 0.0924 -0.2002 0.1722 -0.4843 -0.9093 -0.2243 43 O23 2py -1.6813 0.2715 1.7094 1.0736 0.1495 1.4523 -0.4187 -1.7439 -2.5984 -1.0207 44 O23 2pz -0.1109 -0.0199 -0.1323 0.0417 -0.0784 0.0834 0.0116 0.1558 -0.0616 -0.1394 45 O23 2pz -0.1527 -0.0303 -0.3164 0.1529 -0.2409 0.1728 0.0370 0.3600 -0.1535 -0.3334 46 O23 2pz 2.1038 0.2126 3.2482 -3.2884 2.5901 0.1692 -0.7504 0.5994 0.4879 -2.1838 47 O23 3d2- -0.0045 0.0024 0.0022 0.0019 0.0034 0.0076 -0.0024 -0.0119 -0.0194 -0.0061 48 O23 3d1- -0.0057 0.0031 -0.0051 0.0101 -0.0059 -0.0076 -0.0043 0.0033 -0.0015 0.0003 49 O23 3d0 0.0067 0.0019 0.0001 0.0001 -0.0006 0.0034 -0.0134 0.0147 0.0000 0.0170 50 O23 3d1+ 0.0005 -0.0063 -0.0003 0.0095 -0.0001 -0.0106 -0.0100 0.0034 -0.0009 -0.0075 51 O23 3d2+ 0.0007 0.0056 0.0006 0.0077 0.0014 0.0121 -0.0064 -0.0067 0.0196 -0.0067 52 N12 1s 0.0210 0.0071 -0.0033 0.0024 0.0090 -0.0266 -0.0844 -0.0408 0.0089 0.0139 53 N12 2px 0.0161 -0.2199 -0.0769 0.1464 0.1580 0.0064 0.0249 0.0040 -0.0091 -0.0945 54 N12 2px 0.0068 -0.7045 0.0176 0.5110 0.7076 -0.0010 0.4542 0.3334 0.1002 -1.4223 55 N12 2py -0.2532 0.1085 -0.0746 -0.2268 0.0350 -0.0277 -0.0390 0.0172 0.0025 0.0037 56 N12 2py -0.7750 0.3310 -0.1159 -0.9805 0.1593 -0.0282 0.4568 0.4205 -0.0252 -0.1318 57 N12 2pz 0.1010 -0.0270 0.1490 0.1277 -0.1528 0.0910 0.0203 -0.0129 -0.1070 0.0575 58 N12 2pz 0.2706 -0.0885 0.2595 0.5888 -0.7805 0.5608 0.8665 0.1543 -0.6662 0.8236 59 N3 2py -0.0733 -0.1758 -0.0053 -0.0348 0.1358 0.0961 -0.0414 -0.0042 0.0215 0.0832 60 N3 2py -0.1930 -0.5291 -0.1784 -0.1077 0.4901 0.4772 -0.1613 -0.1154 -0.0456 1.1690 61 N45 1s 0.0157 0.0021 -0.0494 -0.0258 -0.0179 0.0740 -0.0015 0.0238 -0.0158 -0.0110 62 N45 2px 0.0106 0.0778 0.0233 0.0327 0.1057 0.0311 0.0806 -0.0933 0.0237 0.0243 63 N45 2px -0.2188 0.2645 -0.0018 0.4172 0.2176 -0.0197 0.7898 -1.1017 0.4255 0.5198 64 N45 2py 0.0428 -0.0272 -0.0722 0.0030 -0.0414 -0.0684 -0.0180 0.0141 -0.0047 0.0189 65 N45 2py -0.0123 -0.1291 -0.1834 0.2507 -0.1157 -0.7553 0.0357 -0.0110 0.0438 0.2445 66 N45 2pz 0.0921 0.0226 -0.1960 0.0078 -0.0069 -0.0024 0.0377 0.0187 0.0812 0.0201 67 N45 2pz 0.3233 0.0443 -1.2604 0.0440 -0.5385 0.7208 0.3319 -0.3415 0.4567 0.2696 68 N6 2py 0.0149 0.0568 -0.0341 0.0716 0.0316 0.0195 -0.0701 0.0789 -0.0020 -0.0160 69 N6 2py 0.1612 0.2695 -0.0114 0.2032 0.3449 -0.0227 -0.6352 0.9139 -0.2832 -0.3400 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2727 0.3536 0.7171 0.7882 0.8597 0.9965 1.1055 1.2001 1.2144 1.2292 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0013 -0.0183 0.0048 0.0167 0.0098 -0.0018 0.0023 0.0053 0.0043 -0.0012 2 FE1 2py -0.0094 -0.1338 0.0360 0.1251 0.0736 -0.0136 0.0177 0.0400 0.0331 -0.0089 3 FE1 2py 0.0057 -0.1402 -0.0165 -0.0726 -0.0254 0.0095 -0.0075 -0.0200 -0.0286 0.0078 4 FE1 2py -0.9312 2.2878 0.3407 0.2644 -0.1533 -0.1726 0.1560 -0.3746 0.1963 -0.0406 5 FE1 2py 0.2970 1.2023 -0.3729 -0.5341 -0.3121 0.2234 -0.0391 0.3637 -0.2541 0.0585 6 FE1 3d2- 0.0429 0.0124 -0.0510 -0.0090 -0.0780 0.4538 0.2132 -0.1080 0.0908 -0.0251 7 FE1 3d2- 0.0391 0.0189 0.1155 0.1706 0.2314 -0.9661 -0.4826 0.2041 -0.1825 0.0501 8 FE1 3d2- -1.0194 -0.8262 0.2282 -0.1948 -0.4079 1.2184 0.5735 0.0966 -0.2345 0.0875 9 FE1 3d1- 0.0328 0.0097 -0.0332 -0.1957 0.0451 -0.2801 -0.0504 -0.2033 0.1654 -0.0526 10 FE1 3d1- 0.0174 0.0490 0.1134 0.5826 0.0145 0.5508 0.0768 0.4128 -0.3753 0.1171 11 FE1 3d1- 0.2185 -2.2520 -0.4381 -0.7767 -0.2027 -0.7185 -0.2206 0.0282 0.2525 -0.1030 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0003 13 FE1 4f2- -0.0017 -0.0039 -0.0008 -0.0008 -0.0015 0.0015 -0.0009 0.0000 -0.0022 0.0006 14 FE1 4f1- 0.0000 -0.0029 0.0007 -0.0026 0.0012 -0.0003 0.0015 0.0015 -0.0013 0.0003 15 FE2 2py -0.0139 0.0131 -0.0190 0.0045 0.0065 -0.0061 0.0030 0.0062 0.0030 -0.0006 16 FE2 2py -0.1036 0.0976 -0.1440 0.0343 0.0492 -0.0469 0.0233 0.0481 0.0233 -0.0047 17 FE2 2py -0.0627 0.0686 0.0952 -0.0235 -0.0357 0.0251 -0.0413 -0.0505 -0.0096 0.0027 18 FE2 2py 0.6948 -2.0801 -0.4058 -0.1924 0.0801 0.1248 0.4991 -0.0723 0.1001 -0.0295 19 FE2 2py 1.0479 -0.7780 0.6590 0.1151 -0.3407 0.1408 -0.2673 0.0033 -0.3362 0.0551 20 FE2 3d2- 0.0418 0.0196 0.0257 0.1411 -0.4165 -0.2034 0.2492 0.0963 0.0253 -0.0122 21 FE2 3d2- 0.0129 -0.0157 -0.2039 -0.2699 1.0220 0.4607 -0.5996 -0.2486 -0.0430 0.0282 22 FE2 3d2- -1.1645 -0.0043 0.1243 0.0856 -1.5048 -0.3489 0.2049 0.5074 0.5442 -0.1654 23 FE2 3d1- -0.0322 -0.0194 -0.1948 0.1320 -0.2532 0.0622 -0.3893 -0.1353 0.1291 -0.0297 24 FE2 3d1- -0.0367 0.0560 0.6372 -0.3490 0.5107 -0.1121 0.9432 0.3320 -0.3383 0.0778 25 FE2 3d1- 1.3422 -1.8556 -0.9754 0.2321 -0.6776 -0.2286 -0.2298 0.1611 0.6201 -0.1812 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0004 0.0013 0.0041 27 FE2 4f2- 0.0034 -0.0017 -0.0016 -0.0006 0.0018 -0.0012 0.0029 0.0019 0.0027 -0.0009 28 FE2 4f1- -0.0021 0.0023 0.0020 -0.0015 -0.0002 -0.0016 -0.0029 -0.0015 0.0015 -0.0007 29 H23 1s -0.0203 -0.0026 -0.1374 0.2534 0.0921 0.0669 -0.5548 1.1275 -0.6934 0.1271 30 H23 1s -1.0551 -0.3838 0.1574 -0.3384 0.3167 -0.4655 1.5189 -2.4033 1.6544 -0.3381 31 O1 2py -0.0208 -0.0058 -0.0819 0.1724 -0.0825 0.1018 0.0384 0.0035 -0.0453 -0.0333 32 O1 2py 0.0069 -0.0124 0.0825 -0.1803 0.0520 -0.0903 -0.0784 -0.0374 0.0053 0.0697 33 O1 2py 0.0995 -0.0082 -0.2059 0.1704 0.9454 -0.4578 -0.1292 -0.2903 0.1271 -0.2110 34 O1 3d2- -0.0109 -0.0068 -0.0130 0.0318 -0.0469 0.0417 0.0031 0.0032 0.0092 -0.0052 35 O1 3d1- -0.0032 0.0088 -0.0213 -0.0058 -0.0284 -0.0477 -0.0150 0.0013 0.0004 -0.0176 36 O23 1s -0.1090 -0.0582 -0.0184 0.0252 0.0065 0.0338 -0.2289 0.0958 -0.1011 0.0245 37 O23 1s 1.7435 0.7835 -0.2636 0.3392 0.1917 -0.0343 -0.0899 0.2712 -0.2186 0.0287 38 O23 2px -0.0093 -0.0047 0.1151 -0.2062 0.0993 -0.1362 -0.0119 0.1079 -0.1323 -0.0728 39 O23 2px -0.0250 0.0565 -0.0190 0.0645 -0.0687 0.0296 0.3879 -0.0746 0.2625 0.0776 40 O23 2px -1.7208 -0.7081 0.2119 -0.1543 -0.7866 0.2303 0.8349 -0.5564 0.4813 -0.4131 41 O23 2py -0.0666 -0.0423 0.0379 -0.0199 -0.0014 -0.0330 0.0644 0.1875 -0.2040 0.0778 42 O23 2py -0.0285 0.0491 0.1254 -0.2354 -0.0137 -0.1246 0.5071 -0.1984 0.3020 -0.1457 43 O23 2py -2.7730 -1.0162 -0.0259 0.0529 0.5564 -0.5295 1.1892 -1.5308 1.3593 -0.1155 44 O23 2pz -0.1093 0.2478 -0.0876 -0.0609 0.0375 0.1568 -0.1333 -0.1585 0.0484 -0.0198 45 O23 2pz -0.3179 0.8182 -0.0742 -0.0276 -0.0532 0.0183 -0.2899 -0.2274 0.2721 -0.0560 46 O23 2pz -0.4315 1.0535 -0.7856 -0.2840 -0.7330 -0.9690 -0.1443 0.3368 0.3221 -0.1408 47 O23 3d2- 0.0055 0.0041 -0.0342 0.0665 -0.0182 0.0447 -0.0937 0.1550 -0.0734 0.0182 48 O23 3d1- 0.0031 -0.0068 0.0247 0.0167 -0.0152 -0.0540 0.0699 0.0857 -0.0502 0.0297 49 O23 3d0 -0.0131 -0.0068 0.0075 -0.0208 0.0477 -0.0373 -0.0092 -0.0851 0.0585 -0.0104 50 O23 3d1+ 0.0052 -0.0140 0.0387 0.0162 0.0234 0.0232 0.0576 0.0458 -0.0427 -0.0180 51 O23 3d2+ -0.0155 -0.0087 0.0050 -0.0022 -0.0423 0.0213 0.0574 -0.0850 0.0543 -0.0043 52 N12 1s 0.0390 0.0857 0.0402 0.1379 0.0638 -0.0186 -0.0026 -0.0266 0.0224 -0.0056 53 N12 2px 0.0489 0.0305 -0.1386 -0.4522 -0.2000 -0.0762 -0.0940 0.2637 0.1015 0.2424 54 N12 2px 0.1360 -0.0078 0.1187 0.4847 0.2273 -0.3868 -0.1000 -0.2403 0.0866 -0.1699 55 N12 2py 0.0181 0.0669 -0.1666 -0.5441 -0.2955 0.0488 -0.0346 0.2277 -0.2490 -0.0827 56 N12 2py -0.4723 -0.1338 0.4262 1.1594 0.3720 -0.2337 -0.0292 -0.1534 0.1851 0.0376 57 N12 2pz 0.0896 0.1015 -0.2034 -0.5030 -0.1999 0.1944 0.0172 0.0740 -0.2517 0.0629 58 N12 2pz -0.3481 0.5776 0.4124 0.9773 0.3943 0.0293 0.0514 -0.1710 0.1366 -0.0153 59 N3 2py -0.0323 0.0147 0.0370 0.1171 0.0273 0.0827 0.0569 -0.0917 -0.1078 0.1582 60 N3 2py -0.3553 -0.0378 0.1131 0.1640 -0.0083 0.2224 0.0770 0.1160 -0.0391 -0.0481 61 N45 1s 0.0845 -0.0498 -0.1429 0.0277 0.0464 -0.0210 0.0285 0.0057 0.0175 -0.0025 62 N45 2px 0.0593 0.0231 0.4800 -0.1142 -0.0622 0.1820 -0.2553 0.3507 0.3478 -1.0777 63 N45 2px -0.0042 0.1725 -0.5044 0.0113 0.5483 0.0487 0.1125 -0.4509 -0.3217 0.8546 64 N45 2py 0.0617 -0.0434 0.5648 -0.1129 -0.2025 0.2225 -0.3286 0.0421 0.0583 0.4733 65 N45 2py -0.4907 -0.1275 -1.2399 0.1574 0.4023 -0.0147 0.0734 -0.1312 0.1769 -0.3932 66 N45 2pz -0.1475 0.0271 -0.5407 0.0332 0.2236 -0.0286 0.3325 0.5603 0.4270 -0.2014 67 N45 2pz -0.0900 0.5884 1.1176 -0.1534 -0.1110 0.1250 -0.1500 -0.3827 -0.6378 0.2331 68 N6 2py -0.0151 -0.0318 -0.1320 0.0410 -0.0473 -0.0499 0.0489 -0.3279 -0.6681 -0.4257 69 N6 2py -0.2312 -0.1893 -0.1792 0.0673 -0.2721 -0.0482 -0.0570 0.3612 0.6684 0.2841 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2593 1.2661 1.2865 1.2974 1.3120 1.3209 1.3358 1.4231 1.4618 2.2090 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0006 -0.0003 -0.0069 -0.0020 -0.0005 0.0060 0.0050 0.0384 0.0063 -0.0431 2 FE1 2py 0.0049 -0.0026 -0.0530 -0.0149 -0.0035 0.0458 0.0381 0.2949 0.0482 -0.3422 3 FE1 2py 0.0021 0.0038 0.0528 0.0277 0.0049 -0.0625 -0.0143 -0.2588 0.0073 0.4240 4 FE1 2py -0.0610 -0.0176 -0.0984 -0.0786 0.0055 0.2966 -0.1324 0.6088 -1.1192 -0.9929 5 FE1 2py 0.0376 0.0366 0.0290 -0.3252 -0.1199 -0.2387 -0.1900 0.0782 0.1532 -0.2881 6 FE1 3d2- -0.0849 -0.0050 -0.2571 -0.0650 -0.0242 -0.0535 0.0676 0.0130 -0.0366 -0.0242 7 FE1 3d2- 0.1684 0.0114 0.6326 0.2016 0.0718 0.0961 -0.1516 -0.2597 0.1792 0.1138 8 FE1 3d2- 0.2168 -0.0729 -0.9926 0.3767 0.2100 0.3943 0.3804 0.3324 0.3625 0.1761 9 FE1 3d1- -0.2225 -0.0134 -0.2214 -0.2261 -0.0876 0.1024 0.0866 0.0462 0.0324 -0.0529 10 FE1 3d1- 0.4726 0.0345 0.5201 0.5658 0.2086 -0.3526 -0.1778 -0.4463 0.0406 0.2456 11 FE1 3d1- -0.3507 0.0276 0.3836 -0.6073 -0.3298 -0.1416 0.1554 -0.0283 0.6822 0.2944 12 FE1 4f3- -0.0002 0.0091 0.0002 -0.0008 0.0015 0.0006 0.0007 -0.0001 0.0004 -0.0005 13 FE1 4f2- 0.0006 -0.0004 0.0038 0.0000 -0.0001 0.0047 -0.0013 -0.0121 0.0086 0.0104 14 FE1 4f1- 0.0007 0.0002 0.0004 0.0007 0.0004 -0.0042 -0.0027 -0.0124 -0.0035 0.0108 15 FE2 2py -0.0005 0.0001 -0.0081 0.0012 0.0008 0.0062 0.0088 0.0448 0.0083 0.1212 16 FE2 2py -0.0038 0.0005 -0.0626 0.0095 0.0062 0.0482 0.0686 0.3496 0.0652 0.9772 17 FE2 2py 0.0121 0.0013 0.0522 -0.0183 -0.0103 -0.0662 -0.0691 -0.3358 -0.1214 -1.2317 18 FE2 2py 0.0095 -0.0206 0.0987 0.1124 0.0495 0.2226 0.1025 0.3665 1.2937 1.2907 19 FE2 2py -0.3355 0.0063 -0.2388 0.0776 0.0250 -0.1345 0.1256 0.1815 -0.0899 0.3937 20 FE2 3d2- -0.0313 0.0028 -0.0257 -0.0424 -0.0282 -0.0463 0.0519 0.0099 0.0392 0.0562 21 FE2 3d2- 0.1142 -0.0062 0.0922 0.1021 0.0743 0.0976 -0.1984 -0.1927 -0.2521 -0.1412 22 FE2 3d2- -0.1275 -0.0243 0.0995 -0.6144 -0.3197 0.3505 0.3216 0.4289 -0.2045 -0.4987 23 FE2 3d1- -0.0140 0.0044 0.0467 -0.0029 -0.0046 -0.0655 -0.0257 -0.0447 -0.0107 -0.0137 24 FE2 3d1- 0.0058 -0.0160 -0.1458 0.0474 0.0322 0.2649 0.1264 0.3711 0.2481 0.0433 25 FE2 3d1- -0.1532 -0.0031 0.4450 -0.2699 -0.1582 0.1106 0.0680 -0.0709 0.6753 0.3736 26 FE2 4f3- -0.0007 0.0089 0.0001 0.0003 -0.0006 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0008 0.0004 -0.0021 0.0007 -0.0002 -0.0059 0.0031 0.0106 0.0148 0.0122 28 FE2 4f1- -0.0034 0.0001 -0.0002 -0.0010 -0.0007 -0.0044 -0.0010 -0.0146 -0.0032 -0.0023 29 H23 1s -0.2738 0.0019 -0.7749 -0.5296 -0.2261 0.0604 0.4169 0.4117 0.0954 -0.1753 30 H23 1s 0.3739 -0.0411 1.4645 1.1324 0.5690 0.5539 -0.9130 1.2671 0.1600 -0.3834 31 O1 2py 0.0155 -0.6296 0.0530 -0.0790 0.1095 0.7215 -0.0305 -0.1536 0.0030 -0.0038 32 O1 2py -0.0121 0.8577 -0.0333 0.0858 -0.1557 -1.1591 0.0480 0.1481 -0.0242 0.0105 33 O1 2py -0.0150 -0.5701 0.3753 0.2581 0.0241 0.2208 -0.4056 -0.5526 -0.0870 0.0075 34 O1 3d2- 0.0135 0.0151 0.0047 0.0236 -0.0049 -0.0737 -0.0029 -0.0049 -0.0087 -0.1408 35 O1 3d1- -0.0027 0.0025 0.0114 -0.0143 0.0059 0.0057 -0.0002 0.0002 -0.0227 -0.3769 36 O23 1s 0.0395 0.0217 0.0714 0.0283 -0.0011 -0.2002 -0.0276 -0.1221 0.0038 0.2820 37 O23 1s -0.2444 0.0138 -0.2587 -0.2026 -0.0694 -0.0940 -0.0181 -0.3436 -0.0257 0.6797 38 O23 2px -0.1200 -0.9438 -0.1293 -0.2022 0.0305 -0.8531 0.0792 -0.4755 -0.1014 0.1273 39 O23 2px -0.0265 1.2228 -0.1532 0.1013 -0.0479 1.5456 0.0110 1.2125 0.2523 -0.3279 40 O23 2px 0.2143 -0.9925 0.0747 0.2510 -0.1559 0.0472 0.0723 0.6515 0.1011 -0.1820 41 O23 2py -0.2063 0.5423 -0.2591 -0.2367 -0.1859 0.2509 0.0154 -1.1728 -0.1708 0.2113 42 O23 2py -0.0245 -0.7494 -0.1503 0.0218 0.1377 -0.0099 0.1817 2.4568 0.3949 -0.5410 43 O23 2py 0.2398 0.4833 0.8590 0.6838 0.4934 0.6931 -0.5379 -0.0498 -0.0371 -0.3274 44 O23 2pz -0.1784 -0.0041 -0.0472 0.1437 0.0390 -0.0365 0.2360 -0.2463 1.3748 0.0292 45 O23 2pz 0.0869 -0.0035 -0.2525 -0.5310 -0.1624 0.0922 -0.4151 0.4629 -2.6890 -0.5208 46 O23 2pz -0.6053 0.0364 0.9659 -0.1847 -0.2478 -0.0851 0.4855 -0.2439 0.7714 -1.1683 47 O23 3d2- -0.0062 -0.0083 -0.0744 -0.0338 -0.0043 -0.0088 0.0460 0.1086 0.0144 0.0107 48 O23 3d1- 0.0454 0.0001 0.0768 0.0507 0.0059 -0.0043 -0.0096 -0.0319 0.1709 -0.5235 49 O23 3d0 0.0350 -0.0028 0.0988 0.0652 0.0317 0.0292 -0.0600 -0.0935 -0.0177 0.2721 50 O23 3d1+ 0.0350 0.0043 0.0339 0.0304 0.0321 -0.0105 0.0017 -0.0190 0.1226 0.0667 51 O23 3d2+ 0.0178 -0.0123 0.0520 0.0326 0.0264 -0.0836 -0.0244 -0.0676 -0.0189 -0.1407 52 N12 1s -0.0107 0.0006 -0.0048 0.0159 0.0042 -0.0181 0.0092 -0.0201 -0.0130 0.0022 53 N12 2px 0.1449 -0.2014 -0.3927 0.9388 -0.5647 0.1329 -0.1172 -0.0456 -0.0546 -0.0196 54 N12 2px -0.1167 0.2267 0.6406 -0.7314 0.4004 -0.3038 -0.0029 -0.0409 -0.1859 0.0058 55 N12 2py 0.1561 0.1061 -0.0608 -0.2814 0.6339 0.0099 -0.7588 0.0615 0.1606 0.0112 56 N12 2py -0.0150 -0.1025 0.2723 0.5110 -0.4075 -0.1030 0.7058 -0.2447 -0.2293 0.0000 57 N12 2pz 0.0817 0.0212 0.7847 -0.2620 -0.3208 0.0603 0.7090 0.0376 -0.0713 0.0005 58 N12 2pz 0.1096 -0.0371 -0.6057 0.5359 0.4176 0.1521 -0.6424 -0.0562 -0.2757 -0.0762 59 N3 2py -0.0872 -0.0713 0.1842 -0.3022 -0.6631 -0.0474 -0.5550 0.0873 0.1472 0.0219 60 N3 2py 0.1141 0.0614 -0.3230 0.3893 0.5736 0.1666 0.5661 -0.1028 0.0296 -0.0044 61 N45 1s 0.0141 0.0014 0.0107 0.0006 0.0002 -0.0169 -0.0091 -0.0203 0.0046 -0.0014 62 N45 2px 0.0799 0.0334 0.0864 -0.0249 -0.2784 0.0928 -0.0695 -0.0172 0.0304 0.0442 63 N45 2px 0.0446 0.0454 -0.0700 0.2328 0.3597 -0.2725 -0.0251 -0.1364 0.1309 0.1379 64 N45 2py -0.8509 -0.0246 0.2392 0.1820 0.2406 0.0698 -0.0682 0.0954 -0.0947 0.0588 65 N45 2py 0.8983 -0.0119 -0.1418 -0.1861 -0.2292 -0.1476 -0.0310 -0.2725 0.0781 -0.0740 66 N45 2pz -0.7423 0.0091 0.3696 0.1614 0.0674 -0.0540 -0.1614 -0.0251 -0.0399 -0.0601 67 N45 2pz 0.5429 0.0036 -0.5735 -0.0642 -0.0191 -0.1162 0.1735 0.1162 -0.2835 -0.0526 68 N6 2py -0.3442 0.0246 -0.0154 0.2960 -0.0286 -0.0068 -0.0310 0.0660 -0.0678 -0.0061 69 N6 2py 0.2930 0.0055 0.0395 -0.4639 -0.0605 0.1330 0.0635 -0.0248 -0.0812 -0.1624 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2389 2.2466 2.2781 2.3185 2.4448 2.5659 2.6815 2.7239 3.0763 4.9577 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0010 -0.0072 0.0013 0.0818 0.0395 -0.0949 0.0334 -0.0722 -0.0233 0.0011 2 FE1 2py 0.0076 -0.0569 0.0099 0.6524 0.3162 -0.7647 0.2713 -0.5869 -0.1934 0.0102 3 FE1 2py -0.0061 0.0635 -0.0108 -0.7969 -0.4176 1.0012 -0.3093 0.6872 0.1631 -0.0149 4 FE1 2py -0.0969 0.1102 -0.0324 0.6011 0.9371 -1.1367 0.1022 0.2346 0.7577 -0.0047 5 FE1 2py -0.0251 0.0274 -0.0059 0.1892 0.2027 -0.2892 0.0944 0.0453 0.1010 0.0071 6 FE1 3d2- -0.0099 0.0107 0.0041 0.0973 -0.0034 0.0187 -0.0383 0.0772 0.0328 -0.0003 7 FE1 3d2- 0.0437 -0.0587 -0.0070 -0.2498 -0.0424 -0.0388 0.1156 -0.3549 -0.2259 0.0047 8 FE1 3d2- 0.0744 -0.1138 -0.0092 -0.3762 -0.0245 0.2880 -0.0227 0.1557 -0.2520 0.0015 9 FE1 3d1- 0.0198 -0.0364 -0.0033 -0.0131 0.0435 -0.0552 -0.0627 0.0784 0.1164 0.0014 10 FE1 3d1- -0.0239 0.0500 0.0136 0.0197 -0.1897 0.1268 0.1705 -0.4365 -0.5478 0.0068 11 FE1 3d1- 0.1120 -0.1922 0.0225 -0.0353 -0.4186 0.5701 -0.1834 -0.0522 -0.2428 -0.0072 12 FE1 4f3- -0.0047 -0.0028 0.0054 -0.0003 0.0002 0.0001 -0.0002 -0.0002 -0.0004 -0.0045 13 FE1 4f2- 0.0055 -0.0090 0.0000 -0.0142 -0.0067 0.0055 0.0090 -0.0316 -0.0554 0.0097 14 FE1 4f1- 0.0025 -0.0042 0.0007 0.0022 -0.0086 0.0023 0.0019 -0.0166 -0.0372 0.0115 15 FE2 2py 0.0071 -0.0084 0.0068 0.0253 -0.0760 -0.0451 -0.0290 -0.0058 -0.0115 0.0001 16 FE2 2py 0.0569 -0.0673 0.0547 0.2054 -0.6196 -0.3701 -0.2404 -0.0469 -0.0972 0.0012 17 FE2 2py -0.0688 0.0785 -0.0697 -0.2505 0.8219 0.4493 0.2338 0.0848 0.0581 -0.0017 18 FE2 2py 0.0094 0.0538 0.0628 -0.1648 -1.1353 0.2653 0.5933 0.0250 0.6185 -0.0110 19 FE2 2py -0.0030 0.0269 0.0164 -0.0598 -0.2764 0.0171 0.1377 0.0775 0.1072 0.0019 20 FE2 3d2- -0.0069 0.0116 0.0018 0.0234 0.0509 0.0514 0.0694 -0.0089 0.0207 0.0008 21 FE2 3d2- 0.0323 -0.0575 -0.0037 -0.0347 -0.1299 -0.2185 -0.3206 -0.0064 -0.1596 -0.0018 22 FE2 3d2- 0.0587 -0.1252 -0.0208 -0.0798 0.1015 0.1352 -0.0346 0.1101 -0.2318 -0.0120 23 FE2 3d1- -0.0174 0.0274 -0.0004 0.0353 0.0384 -0.0559 -0.1048 0.0384 -0.0913 0.0015 24 FE2 3d1- 0.0265 -0.0338 -0.0011 -0.1515 -0.0880 0.2950 0.4830 -0.0371 0.4381 -0.0093 25 FE2 3d1- -0.0556 0.1279 0.0225 -0.0979 -0.6629 -0.0012 0.1933 0.0875 0.2060 -0.0104 26 FE2 4f3- -0.0050 -0.0028 -0.0044 0.0003 -0.0003 -0.0005 0.0001 0.0000 0.0002 0.5538 27 FE2 4f2- -0.0054 0.0101 0.0002 -0.0007 0.0021 0.0182 0.0390 -0.0002 0.0535 -0.4339 28 FE2 4f1- 0.0025 -0.0052 0.0002 0.0082 0.0053 -0.0148 -0.0218 -0.0056 -0.0393 -0.7105 29 H23 1s 0.0032 0.0003 -0.0146 -0.2036 0.0526 0.0375 0.6760 1.0144 -0.6922 -0.0090 30 H23 1s 0.2035 -0.3736 -0.0338 -0.4588 0.1986 0.7380 -0.5325 -0.2356 -0.1868 -0.0496 31 O1 2py 0.0068 0.0126 -0.0020 -0.0410 -0.0323 -0.0636 0.0355 0.0060 0.0822 -0.0029 32 O1 2py 0.0172 -0.0424 0.0068 0.1070 0.0874 0.2050 -0.1318 -0.0405 -0.2858 0.0074 33 O1 2py -0.1500 0.0288 0.0067 0.0040 0.0382 0.1234 -0.1745 -0.1693 -0.0336 0.0042 34 O1 3d2- 0.7697 -0.1735 -0.0504 -0.3569 -0.1844 -0.3521 0.1582 0.0206 0.2705 -0.0025 35 O1 3d1- 0.0271 0.0084 0.5935 0.2645 -0.6364 0.2121 0.0747 -0.0323 -0.0070 -0.0024 36 O23 1s -0.6377 1.1591 0.0202 0.4496 -0.1385 -0.6780 0.9388 0.4897 2.4815 -0.0022 37 O23 1s -0.9525 1.7377 0.0563 1.0126 -0.3897 -1.7247 1.6835 0.6667 4.4091 0.0067 38 O23 2px 0.0374 -0.0362 0.0116 0.1684 -0.0297 -0.1036 -0.1056 -0.1753 -0.1446 0.0268 39 O23 2px -0.0293 0.0675 -0.0263 -0.4091 0.0738 0.1635 0.4867 0.7055 0.5374 -0.0652 40 O23 2px -0.0507 -0.3296 -0.0030 -0.2529 0.0681 0.3451 -0.1934 -0.0109 -0.2642 -0.0011 41 O23 2py 0.0270 -0.0685 0.0190 0.2083 -0.1137 -0.3084 -0.1129 -0.2926 -0.0880 0.0080 42 O23 2py -0.0197 0.0364 -0.0467 -0.4966 0.2942 0.6943 0.5835 1.1437 0.3637 -0.0344 43 O23 2py 0.2265 -0.1801 -0.0391 -0.4010 0.2218 0.8456 -0.6972 -0.3622 -0.5368 -0.0379 44 O23 2pz 0.0073 -0.0103 0.0021 -0.0305 -0.0506 0.1175 0.2156 -0.1646 -0.0316 0.0142 45 O23 2pz -0.0324 0.0223 -0.0219 0.2536 0.4649 -0.5775 -0.7553 0.5664 0.1391 -0.0270 46 O23 2pz -0.0214 -0.0277 -0.0295 0.4461 0.5538 -0.3668 -0.0284 -0.1037 -0.0336 -0.0003 47 O23 3d2- -0.1769 -0.8812 0.0452 0.0809 0.1169 0.2964 -0.4257 -0.5534 0.9252 -0.0049 48 O23 3d1- -0.0358 -0.0474 -0.5689 0.4292 -0.2773 -0.3357 -0.8635 0.6643 0.0934 -0.0062 49 O23 3d0 0.3109 -0.5977 0.0437 0.7057 0.2927 0.2534 0.5794 0.7770 -0.0614 0.0035 50 O23 3d1+ 0.0502 0.0407 0.9782 -0.1489 0.6223 -0.4462 -0.5874 0.4198 0.0618 0.0058 51 O23 3d2+ -0.7588 -0.6590 0.0417 -0.5183 -0.2947 -0.5891 0.4331 0.3425 -0.2184 -0.0074 52 N12 1s 0.0006 -0.0011 0.0000 -0.0009 0.0004 -0.0014 0.0018 -0.0051 -0.0115 -0.0090 53 N12 2px -0.0108 -0.0068 0.0316 0.0105 0.0307 -0.0414 0.0188 -0.0361 -0.0291 -0.0004 54 N12 2px 0.0162 0.0398 -0.0514 0.1652 -0.0540 -0.0513 0.0110 -0.0507 0.0859 -0.0025 55 N12 2py 0.0157 -0.0149 -0.0175 0.0332 0.0246 -0.0580 0.0402 -0.0686 -0.0422 -0.0009 56 N12 2py -0.0331 0.0203 0.0312 -0.0904 -0.0423 0.0761 0.0119 -0.0715 -0.1135 0.0023 57 N12 2pz 0.0147 -0.0286 0.0012 0.0399 0.0341 -0.0460 0.0288 -0.0527 -0.0397 -0.0020 58 N12 2pz -0.0625 0.1156 -0.0115 -0.0768 0.1261 -0.2193 0.0692 0.0133 0.1366 0.0049 59 N3 2py -0.0014 -0.0114 0.0205 0.0042 -0.0141 0.0069 0.0040 -0.0029 0.0043 -0.0003 60 N3 2py 0.0257 0.0055 -0.0439 -0.1812 0.0261 0.0825 -0.0045 0.0077 -0.1321 0.0025 61 N45 1s 0.0011 -0.0021 0.0002 0.0020 -0.0017 -0.0027 -0.0041 0.0002 -0.0103 -0.0057 62 N45 2px -0.0090 -0.0133 -0.0239 0.0033 -0.0543 -0.0174 -0.0252 0.0035 -0.0231 0.0050 63 N45 2px 0.0219 0.0498 0.0553 0.0772 0.0534 -0.0743 0.0031 -0.0428 0.0749 -0.0097 64 N45 2py 0.0197 -0.0157 0.0204 0.0335 -0.0594 -0.0531 -0.0452 0.0051 -0.0281 -0.0014 65 N45 2py -0.0363 0.0123 -0.0343 -0.0496 0.0276 -0.0109 -0.1134 0.0128 -0.1031 0.0056 66 N45 2pz -0.0174 0.0301 -0.0048 -0.0329 0.0494 0.0329 0.0383 -0.0056 0.0322 0.0030 67 N45 2pz 0.0435 -0.0873 -0.0039 0.0664 0.2577 0.0266 -0.0742 -0.0152 -0.1194 -0.0012 68 N6 2py -0.0053 -0.0096 -0.0152 0.0146 0.0154 -0.0109 -0.0006 -0.0004 0.0061 0.0001 69 N6 2py 0.0271 -0.0006 0.0194 -0.0919 -0.0276 0.0577 -0.0603 0.0430 -0.1170 -0.0058 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9636 5.0186 5.2158 5.2281 5.2886 5.5787 5.6617 40.1139 40.4623 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 0.0000 0.0015 0.0010 0.0031 0.0497 1.2426 2 FE1 2py 0.0072 0.0292 -0.0001 0.0002 0.0145 0.0091 0.0303 0.0296 0.7952 3 FE1 2py -0.0106 -0.0439 0.0001 -0.0070 -0.0073 -0.0213 -0.0435 -0.0093 -0.4205 4 FE1 2py -0.0005 0.0487 0.0007 -0.0072 -0.2794 0.3095 0.0452 -0.1224 0.2385 5 FE1 2py 0.0098 -0.0074 -0.0038 0.0007 -0.0095 0.1631 -0.1560 -0.0354 0.0618 6 FE1 3d2- -0.0003 -0.0015 0.0000 0.0016 -0.0140 0.0053 0.0064 -0.0004 -0.0011 7 FE1 3d2- 0.0035 0.0203 -0.0008 -0.0027 0.0809 -0.0261 -0.0594 0.0070 0.0095 8 FE1 3d2- -0.0035 -0.0321 0.0046 -0.0131 0.0269 0.0746 0.3458 0.0218 -0.0598 9 FE1 3d1- 0.0011 -0.0030 0.0000 -0.0028 -0.0239 0.0044 0.0097 -0.0033 -0.0012 10 FE1 3d1- 0.0038 0.0367 -0.0003 0.0127 0.1327 -0.0213 -0.0873 0.0247 0.0135 11 FE1 3d1- -0.0025 -0.0314 -0.0020 0.0075 0.1016 -0.3128 0.4280 0.0549 -0.0909 12 FE1 4f3- 0.0070 0.0004 1.0000 0.0051 0.0025 0.0008 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0064 0.0721 -0.0006 0.5003 -0.8611 0.0212 -0.0280 -0.0014 -0.0003 14 FE1 4f1- 0.0075 0.0767 0.0056 -0.8652 -0.4941 0.0276 -0.0021 -0.0017 -0.0002 15 FE2 2py 0.0002 0.0005 0.0000 0.0011 0.0027 0.0021 0.0022 1.2425 -0.0507 16 FE2 2py 0.0015 0.0052 0.0002 0.0110 0.0260 0.0209 0.0213 0.7956 -0.0346 17 FE2 2py -0.0016 0.0077 -0.0005 -0.0155 -0.0374 -0.0264 -0.0380 -0.4203 0.0246 18 FE2 2py -0.0070 -0.2786 0.0026 -0.0204 -0.0024 -0.1110 0.2767 0.2335 -0.1368 19 FE2 2py -0.0028 -0.0110 0.0038 0.0106 -0.0129 -0.2118 0.0692 0.0599 -0.0401 20 FE2 3d2- 0.0007 -0.0121 -0.0001 -0.0012 -0.0037 0.0035 0.0074 -0.0009 -0.0003 21 FE2 3d2- -0.0019 0.0703 0.0002 0.0096 0.0313 -0.0421 -0.0491 0.0084 0.0058 22 FE2 3d2- -0.0031 0.0301 -0.0039 0.0009 -0.0180 0.2614 0.2324 -0.0567 0.0227 23 FE2 3d1- 0.0010 0.0220 -0.0001 -0.0002 0.0071 -0.0068 -0.0075 0.0012 0.0032 24 FE2 3d1- -0.0063 -0.1187 0.0008 -0.0138 -0.0556 0.0698 0.0551 -0.0130 -0.0233 25 FE2 3d1- -0.0041 -0.1109 -0.0018 -0.0047 0.0079 -0.5305 0.0765 0.0898 -0.0626 26 FE2 4f3- -0.8326 -0.0026 0.0085 0.0001 -0.0001 0.0027 0.0008 0.0000 0.0000 27 FE2 4f2- -0.2912 0.8471 -0.0005 0.0231 0.0761 0.0242 0.0007 0.0002 0.0013 28 FE2 4f1- -0.4710 -0.5170 0.0006 -0.0211 -0.0664 -0.0089 0.0111 -0.0003 -0.0017 29 H23 1s -0.0056 -0.0129 0.0004 -0.0096 -0.0117 0.0440 0.0713 -0.0258 -0.0246 30 H23 1s -0.0354 -0.0701 -0.0007 -0.0670 -0.0929 0.0197 0.0284 -0.0572 -0.0529 31 O1 2py -0.0135 0.0004 0.0103 -0.0095 0.0009 0.0072 0.0135 0.0003 0.0000 32 O1 2py 0.0273 0.0197 -0.0206 0.0224 0.0226 -0.0197 -0.0369 -0.0050 -0.0041 33 O1 2py -0.0136 0.0375 0.0135 -0.0025 0.0428 -0.0930 -0.1582 -0.0228 -0.0189 34 O1 3d2- -0.0060 -0.0126 0.0045 -0.0065 -0.0145 0.0018 0.0027 0.0027 0.0024 35 O1 3d1- -0.0056 -0.0043 -0.0039 0.0046 0.0028 0.0045 -0.0037 0.0041 -0.0042 36 O23 1s 0.0005 -0.2715 0.0021 -0.0149 -0.3228 -0.0660 -0.1195 -0.0012 -0.0031 37 O23 1s 0.0090 -0.4835 0.0041 -0.0145 -0.5906 -0.2138 -0.3809 0.0716 0.0675 38 O23 2px -0.0027 0.0389 0.0172 0.0223 0.0452 -0.0174 -0.0287 0.0149 0.0146 39 O23 2px -0.0029 -0.1619 -0.0330 -0.0637 -0.1961 0.0749 0.1215 -0.0448 -0.0442 40 O23 2px -0.0285 -0.0189 0.0236 -0.0192 -0.0177 0.1832 0.3156 -0.0201 -0.0209 41 O23 2py 0.0170 0.0686 -0.0105 0.0194 0.0800 -0.0159 -0.0228 0.0264 0.0254 42 O23 2py -0.0451 -0.2425 0.0214 -0.0651 -0.2942 0.0905 0.1368 -0.0874 -0.0847 43 O23 2py -0.0131 0.0472 -0.0147 -0.0374 0.0541 0.1336 0.2289 -0.0806 -0.0738 44 O23 2pz 0.0099 -0.0517 -0.0004 -0.0210 0.0404 -0.0194 0.0105 -0.0010 0.0022 45 O23 2pz -0.0197 0.2046 0.0013 0.0479 -0.1734 0.1105 -0.0571 -0.0484 0.0452 46 O23 2pz 0.0149 0.0120 -0.0126 -0.0125 0.0016 0.1153 -0.0524 -0.1542 0.1625 47 O23 3d2- 0.0015 -0.0440 -0.0040 -0.0065 -0.0556 0.0096 0.0144 -0.0052 -0.0061 48 O23 3d1- 0.0003 0.0672 0.0036 0.0084 -0.0603 0.0036 -0.0008 0.0045 -0.0078 49 O23 3d0 0.0026 -0.0263 0.0002 0.0053 -0.0269 0.0152 0.0244 -0.0042 -0.0046 50 O23 3d1+ -0.0035 0.0439 -0.0064 -0.0006 -0.0379 -0.0031 0.0039 -0.0021 0.0003 51 O23 3d2+ 0.0031 0.0107 -0.0074 -0.0039 0.0154 -0.0035 -0.0052 0.0061 0.0063 52 N12 1s -0.0063 -0.0160 -0.0066 -0.0128 0.0446 0.3569 -1.4590 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0022 0.0076 0.0226 -0.0716 -0.0008 0.0057 54 N12 2px 0.0004 0.0118 -0.0175 0.0006 -0.0217 -0.0567 -0.0033 0.0036 0.0172 55 N12 2py -0.0007 -0.0009 -0.0031 0.0003 0.0168 0.0287 -0.1106 0.0013 0.0092 56 N12 2py 0.0009 0.0222 0.0096 -0.0009 0.0001 0.0167 -0.0395 -0.0080 -0.0047 57 N12 2pz -0.0009 0.0015 -0.0007 -0.0041 0.0116 0.0333 -0.0876 0.0009 0.0077 58 N12 2pz 0.0004 0.0148 0.0039 0.0060 -0.0575 0.0420 -0.0629 -0.0191 0.0283 59 N3 2py 0.0000 -0.0018 0.0028 -0.0018 0.0020 -0.0053 0.0067 0.0013 -0.0003 60 N3 2py 0.0010 0.0014 -0.0090 -0.0006 0.0180 0.0578 -0.0171 -0.0071 -0.0172 61 N45 1s -0.0090 0.0362 -0.0003 -0.0207 -0.0297 -1.4564 -0.3662 -0.0060 -0.0038 62 N45 2px -0.0029 0.0062 -0.0001 -0.0006 0.0017 -0.0744 -0.0134 0.0055 -0.0012 63 N45 2px 0.0133 -0.0204 -0.0001 -0.0021 0.0061 0.0264 -0.0548 0.0170 0.0032 64 N45 2py 0.0027 0.0163 0.0000 -0.0011 0.0004 -0.1096 -0.0257 0.0093 0.0005 65 N45 2py -0.0082 -0.0093 0.0006 0.0015 0.0195 -0.0536 -0.0071 -0.0064 -0.0069 66 N45 2pz 0.0025 -0.0100 -0.0003 0.0021 -0.0015 0.0936 0.0120 -0.0077 -0.0003 67 N45 2pz -0.0052 0.0592 0.0021 0.0014 -0.0056 0.0767 -0.0093 -0.0278 0.0211 68 N6 2py -0.0036 0.0025 0.0000 0.0000 -0.0013 0.0087 -0.0014 -0.0001 0.0013 69 N6 2py 0.0091 0.0141 -0.0017 0.0027 0.0045 -0.0467 0.0444 -0.0179 -0.0062 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1122 2.3330 0.4607 0.9262 1.8379 3.6700 0.0627 0.0314 0.0629 0.0314 2px 2.0931 2.1987 0.0000 0.0000 1.5425 3.6392 0.6076 0.3512 0.5722 1.1768 2pz 2.2658 2.4464 0.0000 0.0000 1.6520 3.2880 1.2657 1.5771 1.1654 0.5907 3d0 1.9626 1.0456 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1128 1.2532 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0402 1.1134 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0949 2.1826 0.0000 0.0000 1.9165 3.2584 1.8353 -0.0151 1.7502 -0.0177 3d2- 1.0290 1.1057 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1230 1.2272 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8340 14.9064 0.4607 0.9262 6.9558 13.8694 3.7712 1.9445 3.5506 1.7812 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17341268 0.00000000 -2.74149774 Total nuclear -0.00113384 0.00000000 0.79368492 Total 0.17227884 0.00000000 -1.94781282 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.41400699 0.00000000 1.02873332 -214.52196872 0.00000000 -453.99560398 Total nuclear 184.04612900 0.00000000 -0.00003050 184.03777158 0.00000000 456.81936369 Total -30.36787799 0.00000000 1.02870282 -30.48419713 0.00000000 2.82375971 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.84477936 0.00000000 1.54309998 119.68283677 0.00000000 -239.52761613 Total nuclear -136.38243864 0.00000000 -0.00004574 -136.39497476 0.00000000 272.77741340 Total -16.53765928 0.00000000 1.54305423 -16.71213800 0.00000000 33.24979727 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33266085 0.00024707 0.00105990 0.00116599 0.00155997 0.11825827 0.00140529 0.00143630 0.39644108 0.01589356 -0.00405858 0.00031547 0.01487097 -0.01552396 0.46706217 -0.02207037 -0.02206926 0.00389994 -0.00426102 0.00012772 0.46452692 symmetry species 2 -0.27548979 0.05382599 0.37954037 -0.04226080 -0.23872893 -0.24242443 0.19546568 -0.04342181 -0.07498595 0.40423388 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 0.0012 -0.0019 0.0014 -0.0019 0.0000 0.0000 0.0001 0.0000 2px 0.0000 0.0002 0.0000 0.0000 0.0023 0.0034 -0.0017 0.0005 0.0016 0.0004 2pz -0.0007 -0.0008 0.0000 0.0000 -0.0077 0.0193 -0.0010 -0.0017 0.0029 0.0021 3d0 -0.0006 0.4481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.2899 0.3513 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0542 0.1633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0002 0.0000 0.0000 -0.0011 0.0004 0.0007 0.0002 0.0049 0.0002 3d2- -0.1757 0.3008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- -0.1217 0.2460 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.5336 1.5090 0.0012 -0.0019 -0.0051 0.0211 -0.0020 -0.0010 0.0095 0.0028 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1125 2.3328 0.4563 0.9234 1.8333 3.6674 0.0627 0.0314 0.0624 0.0305 2px 2.0921 2.1988 0.0000 0.0000 1.5300 3.6423 0.6072 0.3512 0.5659 1.1416 2pz 2.2650 2.4453 0.0000 0.0000 1.6137 3.2718 1.2657 1.5771 1.1556 0.5748 3d0 1.9643 1.6662 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.7977 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0421 1.1060 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0948 2.1826 0.0000 0.0000 1.9172 3.2516 1.8352 -0.0151 1.7379 -0.0178 3d2- 1.0292 1.1402 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1230 1.1990 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8373 15.0690 0.4563 0.9234 6.9009 13.8467 3.7709 1.9445 3.5218 1.7292 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18108714 0.00000000 -2.78415037 Total nuclear -0.00113384 0.00000000 0.79368492 Total 0.17995331 0.00000000 -1.99046545 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.93894019 0.00000000 1.76880398 -213.94885051 0.00000000 -452.94225741 Total nuclear 184.04612900 0.00000000 -0.00003050 184.03777158 0.00000000 456.81936369 Total -28.89281120 0.00000000 1.76877349 -29.91107893 0.00000000 3.87710628 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.50661377 0.00000000 2.65320597 118.99174829 0.00000000 -239.49836206 Total nuclear -136.38243864 0.00000000 -0.00004574 -136.39497476 0.00000000 272.77741340 Total -15.87582487 0.00000000 2.65316023 -17.40322647 0.00000000 33.27905134 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50010829 -0.00115245 0.00073883 -0.00103046 0.00088520 0.03168221 -0.00104325 0.00062978 -0.41146210 0.13762473 0.00219162 -0.00018510 -0.00674649 0.00909663 -0.03103526 0.01009901 0.03218472 -0.00761720 -0.00168512 -0.00247668 -0.03581252 symmetry species 2 0.44213430 -0.05408271 -0.21487628 0.04259056 0.23916847 0.40879152 -0.19578139 0.04271467 0.07534841 -0.23935582 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0016 0.0014 0.0015 0.0012 0.0001 0.0001 -0.0001 0.0001 2px 0.0003 0.0004 0.0000 0.0000 0.0023 -0.0014 0.0023 -0.0007 -0.0007 0.0034 2pz 0.0002 0.0002 0.0000 0.0000 0.0081 -0.0013 0.0039 0.0069 -0.0026 0.0016 3d0 0.0024 -0.1074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4804 -0.0941 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4918 -0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0002 0.0003 0.0000 0.0000 -0.0014 -0.0004 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4831 -0.2659 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4633 -0.2784 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9212 -0.9493 0.0016 0.0014 0.0107 -0.0017 0.0127 0.0060 -0.0078 0.0051 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.24 0.00 - Input processing : 0.71 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.53 0.00 2) Wave function optimization : 10602.31 0.97 - transformation section : 7813.08 0.71 . AO=>MO integral transformation : 3097.13 0.28 . Fock-matrix generation : 2964.02 0.27 - CI optimization : 2673.09 0.24 . construct Hdiag : 2.34 0.00 . construct Hsel : 38.48 0.00 . Davidson diagonalization : 2480.10 0.23 .. sigma vector generation : 1912.25 0.17 .. HCSCE : 0.98 0.00 .. page_in/page_out : 258.70 0.02 . density matrix generation : 150.03 0.01 - orbital optimization : 115.63 0.01 3) Output section : 335.07 0.03 - Create/update the file RELAX : 327.02 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 8.04 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 10938.62 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 22.00 8655.28 25.00 9835.55 15 JOBIPH 1336.76 124.00 11619.33 370.00 12421.96 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 957.09 402.00 9384.19 101.00 2357.72 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 94551.0024204816.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 95145.0024237559.33 517.00 24909.95 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Wed Jan 8 23:25:55 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Wed Jan 8 23:25:56 CET 2003 Input File: yannick.temp_interpret.10467 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 23:25:56 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 22:45:11 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.03779 4 H23 -2.45003 -4.24357 0.03779 5 O1 2.97462 0.00000 0.03779 6 O23 -1.48740 -2.57607 0.03779 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.03779 12 O23 -1.48740 2.57607 0.03779 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.664438 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8576 -4.5325 -3.2881 -3.2834 -2.9736 -2.9730 -1.5542 -1.5303 -0.9770 -0.8951 1 FE1 1s 0.0004 0.4306 -0.0006 0.0000 0.0005 -0.0009 0.0191 -0.0007 -0.0308 -0.0296 2 FE1 1s 0.0008 0.7578 -0.0005 0.0000 0.0014 -0.0026 0.0400 -0.0015 -0.0650 -0.0650 3 FE1 1s 0.0005 0.5167 -0.0028 0.0001 -0.0007 0.0022 0.0284 -0.0007 -0.0536 -0.0437 4 FE1 1s 0.0020 0.0258 0.0084 -0.0020 0.0026 -0.0065 -0.0651 0.0001 0.0634 -0.0053 5 FE1 1s -0.0078 -0.0160 0.0347 0.0022 -0.0022 0.0045 0.0145 0.0160 -0.0792 0.0872 6 FE1 1s -0.0001 -0.0001 0.0041 0.0000 0.0004 -0.0015 0.0040 0.0007 0.0068 -0.0605 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1006 -0.0465 -0.0001 -0.0047 0.0000 -0.0026 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6655 -0.3075 -0.0010 -0.0329 -0.0003 -0.0184 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3605 -0.1659 -0.0003 -0.0118 -0.0007 -0.0095 10 FE1 2px -0.0025 0.0002 -0.0005 -0.0038 -0.0056 -0.0027 0.0008 0.0219 0.0005 0.0153 11 FE1 2px 0.0008 0.0002 0.0002 -0.0006 0.0000 -0.0002 0.0012 -0.0075 -0.0010 0.0050 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0460 -0.0998 -0.0052 0.0002 0.0073 0.0026 13 FE1 2pz -0.0001 -0.0012 -0.0048 0.0000 0.3047 -0.6610 -0.0360 0.0011 0.0518 0.0183 14 FE1 2pz -0.0001 0.0000 -0.0027 0.0000 0.1687 -0.3644 -0.0149 0.0006 0.0224 -0.0029 15 FE1 2pz 0.0000 -0.0050 -0.0132 0.0011 0.0009 -0.0017 0.0148 -0.0005 -0.0092 0.1246 16 FE1 2pz 0.0011 0.0034 -0.0105 -0.0003 -0.0005 0.0024 -0.0076 -0.0035 0.0195 0.0788 17 FE1 3d0 -0.0011 -0.0061 0.0001 -0.0001 -0.0011 0.0017 -0.0078 0.0037 0.1350 0.0056 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0002 -0.0021 0.0015 0.0552 -0.0074 19 FE1 3d0 0.0016 0.0025 -0.0012 -0.0007 0.0033 -0.0066 0.0005 -0.0033 0.0195 -0.1469 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0001 -0.0136 -0.0083 -0.0153 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 -0.0001 -0.0001 -0.0110 -0.0032 -0.0069 22 FE1 3d1+ 0.0038 0.0000 -0.0002 0.0009 0.0000 -0.0002 -0.0007 -0.0052 0.0010 -0.0102 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0000 0.0002 0.0102 0.0006 0.0062 24 FE1 3d2+ -0.0008 -0.0001 0.0001 -0.0001 0.0004 0.0000 0.0006 0.0079 -0.0003 0.0029 25 FE1 3d2+ 0.0032 -0.0001 -0.0007 -0.0024 -0.0007 0.0001 -0.0007 -0.0022 -0.0005 -0.0128 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0016 -0.0022 -0.0005 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0039 0.0025 0.0001 0.0006 -0.0001 0.0004 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0000 -0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0002 0.0006 30 FE2 1s 0.4360 -0.0006 0.0018 0.0000 0.0003 -0.0006 0.0213 -0.0005 -0.0505 0.0479 31 FE2 1s 0.7788 -0.0011 0.0030 0.0001 0.0001 -0.0002 0.0462 -0.0009 -0.1106 0.1006 32 FE2 1s 0.5028 -0.0003 0.0046 -0.0003 0.0019 -0.0038 0.0329 -0.0007 -0.0889 0.1039 33 FE2 1s 0.0093 -0.0017 -0.0090 0.0008 -0.0054 0.0108 -0.1047 0.0026 0.1980 -0.0875 34 FE2 1s 0.0031 0.0082 -0.0373 -0.0012 0.0023 -0.0041 0.0039 -0.0163 0.0134 -0.0655 35 FE2 1s 0.0009 0.0006 -0.0038 -0.0002 -0.0001 0.0007 -0.0016 -0.0009 0.0075 0.0356 36 FE2 2px -0.0001 0.0000 -0.0010 -0.1127 0.0001 0.0001 -0.0002 -0.0043 0.0001 -0.0029 37 FE2 2px -0.0004 0.0000 -0.0069 -0.7494 0.0008 0.0004 -0.0012 -0.0305 0.0005 -0.0209 38 FE2 2px 0.0005 0.0000 -0.0036 -0.3820 0.0005 0.0002 -0.0001 -0.0090 -0.0004 -0.0088 39 FE2 2px 0.0020 -0.0001 0.0010 0.0027 -0.0001 -0.0002 0.0002 0.0254 0.0004 0.0239 40 FE2 2px -0.0051 0.0001 -0.0011 0.0011 -0.0002 -0.0001 -0.0009 0.0141 0.0039 0.0282 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0011 0.0005 -0.0011 0.0050 -0.0002 -0.0070 -0.0074 42 FE2 2pz -0.0022 0.0003 0.7475 -0.0069 0.0035 -0.0074 0.0351 -0.0011 -0.0501 -0.0531 43 FE2 2pz -0.0022 0.0000 0.3847 -0.0035 0.0018 -0.0037 0.0106 -0.0002 -0.0073 -0.0512 44 FE2 2pz 0.0001 -0.0027 -0.0154 0.0008 -0.0045 0.0090 -0.0412 -0.0001 0.0242 0.2593 45 FE2 2pz 0.0007 0.0021 -0.0110 -0.0004 0.0008 -0.0014 -0.0006 -0.0029 -0.0265 0.1430 46 FE2 3d0 0.0016 0.0007 -0.0004 0.0000 0.0001 -0.0001 -0.0018 0.0006 0.0280 0.0204 47 FE2 3d0 0.0017 -0.0002 -0.0026 -0.0001 -0.0020 0.0041 -0.0033 -0.0001 0.0194 0.0118 48 FE2 3d0 -0.0074 -0.0018 -0.0031 0.0041 -0.0015 0.0029 0.0030 0.0045 -0.0208 0.1447 49 FE2 3d1+ 0.0076 -0.0001 0.0009 0.0028 0.0000 0.0000 0.0025 0.0075 -0.0040 0.0155 50 FE2 3d1+ 0.0045 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0018 0.0065 -0.0026 0.0017 51 FE2 3d1+ 0.0064 -0.0002 0.0003 0.0029 0.0004 0.0002 -0.0001 -0.0140 -0.0025 -0.0138 52 FE2 3d2+ 0.0072 -0.0001 0.0008 0.0011 0.0003 0.0002 0.0020 0.0038 -0.0044 0.0000 53 FE2 3d2+ 0.0041 -0.0001 0.0003 0.0006 0.0000 0.0000 0.0014 0.0029 -0.0026 -0.0022 54 FE2 3d2+ 0.0016 0.0001 0.0004 0.0013 -0.0005 -0.0003 0.0011 0.0009 0.0020 -0.0124 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 -0.0001 0.0001 0.0007 -0.0001 -0.0002 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0029 0.0000 0.0000 0.0001 0.0007 0.0000 0.0004 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0010 0.0002 0.0001 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0005 0.0000 59 H1 1s -0.0018 0.0001 -0.0003 0.0000 -0.0001 0.0002 -0.0596 0.1023 -0.1164 -0.0897 60 H1 1s -0.0027 -0.0008 0.0009 0.0011 0.0004 0.0001 -0.0001 0.0162 -0.0429 -0.0404 61 H23 1s 0.0022 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.1258 -0.0955 -0.2413 0.0048 62 H23 1s 0.0026 -0.0018 0.0023 -0.0010 0.0001 -0.0006 -0.0028 -0.0156 -0.0910 -0.0371 63 O1 1s -0.0024 -0.0006 -0.0018 0.0020 0.0042 -0.0012 0.2383 -0.3649 -0.0030 -0.0344 64 O1 1s 0.0013 -0.0007 0.0039 -0.0038 -0.0043 0.0001 -0.2779 0.4365 0.0083 0.0616 65 O1 2px -0.0055 -0.0004 -0.0026 0.0020 0.0037 -0.0011 -0.0124 0.0460 -0.2507 -0.1973 66 O1 2px -0.0045 0.0006 -0.0033 0.0002 0.0024 -0.0015 -0.0047 0.0185 -0.2014 -0.1585 67 O1 2px 0.0014 0.0018 -0.0003 -0.0007 0.0001 0.0009 -0.0201 0.0122 -0.0141 -0.0278 68 O1 2pz -0.0109 0.0006 -0.0028 0.0013 -0.0036 0.0003 -0.0002 0.0236 -0.0155 0.1430 69 O1 2pz -0.0077 -0.0002 -0.0027 0.0020 -0.0033 0.0001 -0.0007 0.0160 -0.0086 0.1156 70 O1 2pz -0.0020 0.0018 -0.0038 0.0012 0.0020 -0.0029 -0.0004 0.0106 0.0349 -0.1389 71 O1 3d0 0.0002 0.0001 -0.0002 -0.0004 -0.0003 -0.0005 0.0028 -0.0049 0.0054 0.0035 72 O1 3d1+ 0.0003 -0.0003 0.0009 -0.0012 0.0015 -0.0004 -0.0005 0.0007 0.0022 -0.0008 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0008 0.0005 -0.0096 0.0149 -0.0065 -0.0049 74 O23 1s 0.0011 -0.0012 -0.0029 -0.0018 -0.0005 -0.0067 0.5119 0.3403 -0.0072 -0.0189 75 O23 1s -0.0002 -0.0011 0.0070 0.0042 0.0026 0.0050 -0.5994 -0.4077 0.0221 0.0081 76 O23 2px -0.0015 0.0006 0.0016 0.0004 -0.0006 0.0026 0.0107 0.0258 0.2589 0.0499 77 O23 2px -0.0002 -0.0005 0.0026 -0.0017 -0.0017 0.0015 0.0020 0.0082 0.2075 0.0242 78 O23 2px 0.0062 -0.0020 0.0007 -0.0027 0.0013 -0.0003 0.0172 -0.0020 0.0157 -0.0493 79 O23 2py -0.0040 0.0010 0.0029 0.0021 0.0008 0.0053 0.0189 0.0341 0.4474 -0.0253 80 O23 2py -0.0016 -0.0007 0.0041 0.0006 0.0011 0.0040 0.0043 0.0141 0.3603 -0.0359 81 O23 2py -0.0017 -0.0035 0.0017 -0.0003 0.0007 -0.0014 0.0349 0.0136 0.0219 -0.0160 82 O23 2pz 0.0073 0.0007 -0.0018 -0.0013 0.0012 0.0047 0.0079 -0.0176 -0.0508 0.2273 83 O23 2pz 0.0056 -0.0008 -0.0027 -0.0027 0.0015 0.0039 0.0067 -0.0102 -0.0327 0.1915 84 O23 2pz 0.0120 0.0031 -0.0088 -0.0042 0.0020 -0.0060 0.0007 -0.0248 0.0636 -0.3481 85 O23 3d2- 0.0005 0.0003 0.0011 -0.0001 -0.0006 0.0013 -0.0177 -0.0118 -0.0113 0.0016 86 O23 3d1- -0.0007 0.0005 -0.0016 -0.0013 0.0006 0.0020 0.0010 0.0007 -0.0037 0.0047 87 O23 3d0 0.0000 0.0002 -0.0005 0.0004 0.0007 -0.0004 0.0058 0.0044 0.0110 -0.0028 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0004 0.0009 0.0003 0.0001 -0.0023 0.0026 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0006 -0.0011 0.0103 0.0075 0.0070 -0.0001 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0004 -0.0019 -0.0017 -0.0005 0.0063 0.0184 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 0.0001 0.0014 0.0026 0.0012 -0.0142 -0.0457 92 N12 2px -0.0011 -0.0005 -0.0008 0.0004 0.0015 0.0016 0.0024 -0.0050 -0.0074 -0.0610 93 N12 2py -0.0006 0.0002 -0.0001 -0.0001 0.0004 0.0026 0.0045 0.0007 -0.0246 -0.0802 94 N12 2py 0.0009 -0.0005 -0.0020 -0.0009 0.0005 0.0014 0.0034 0.0011 -0.0105 -0.1012 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0004 0.0020 0.0040 0.0006 -0.0182 -0.0669 96 N12 2pz -0.0012 -0.0012 0.0007 -0.0003 -0.0007 0.0044 0.0020 0.0024 -0.0207 -0.0607 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 0.0000 -0.0009 0.0003 0.0024 0.0077 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0004 -0.0017 0.0006 0.0073 0.0219 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0008 0.0013 -0.0004 0.0001 -0.0026 0.0269 100 N3 2pz 0.0005 0.0001 0.0001 0.0000 -0.0016 0.0002 0.0031 -0.0009 -0.0110 -0.0407 101 N3 2pz 0.0012 -0.0015 0.0004 0.0003 -0.0038 0.0011 0.0034 -0.0017 -0.0133 -0.0427 102 N45 1s -0.0002 0.0000 -0.0021 -0.0013 -0.0002 0.0002 -0.0027 0.0042 0.0237 -0.0728 103 N45 2px 0.0045 -0.0001 0.0016 0.0010 0.0001 0.0000 0.0047 -0.0108 -0.0557 0.1795 104 N45 2px 0.0043 -0.0003 0.0033 0.0025 0.0006 0.0007 0.0049 -0.0249 -0.0482 0.1455 105 N45 2py 0.0077 -0.0001 0.0028 0.0019 0.0002 0.0000 0.0082 -0.0199 -0.0963 0.3088 106 N45 2py 0.0032 -0.0002 0.0043 0.0030 -0.0005 0.0005 0.0082 -0.0142 -0.0738 0.2575 107 N45 2pz -0.0062 0.0001 -0.0022 -0.0017 -0.0002 -0.0001 -0.0073 0.0164 0.0790 -0.2490 108 N45 2pz -0.0085 0.0003 -0.0033 0.0000 -0.0002 -0.0003 0.0035 0.0189 0.0751 -0.2819 109 N6 1s 0.0025 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0045 0.0102 -0.0478 110 N6 2px 0.0088 -0.0002 0.0000 0.0024 0.0002 0.0002 -0.0011 -0.0237 0.0476 -0.2362 111 N6 2px 0.0113 -0.0001 -0.0003 0.0022 0.0004 -0.0002 -0.0007 -0.0290 0.0362 -0.2195 112 N6 2pz 0.0063 -0.0001 0.0001 0.0017 0.0001 0.0001 -0.0011 -0.0171 0.0337 -0.1656 113 N6 2pz 0.0067 -0.0001 -0.0004 0.0028 0.0002 0.0001 0.0029 -0.0189 0.0315 -0.1825 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8876 -0.8141 -0.8044 -0.7732 -0.7598 -0.7294 -0.7169 -0.8955 -0.8136 -1.2149 1 FE1 1s -0.0112 -0.0431 0.0020 0.0024 0.0126 -0.0038 0.0045 -0.0003 -0.0011 -0.0013 2 FE1 1s -0.0244 -0.0820 0.0043 0.0040 0.0222 -0.0075 0.0070 -0.0008 -0.0020 -0.0022 3 FE1 1s -0.0172 -0.1106 0.0029 0.0093 0.0441 -0.0188 0.0130 -0.0009 -0.0026 -0.0069 4 FE1 1s -0.0007 0.0622 0.0167 0.0266 0.0579 0.1922 0.0911 0.0056 0.0027 0.0218 5 FE1 1s -0.0207 -0.1200 -0.1247 -0.1166 -0.2840 -0.4088 -0.1833 -0.0196 0.0479 0.0321 6 FE1 1s -0.0258 0.0024 -0.0054 -0.0022 0.0290 0.0084 0.0650 -0.0027 0.0002 0.0055 7 FE1 2px 0.0071 -0.0012 -0.0057 0.0056 -0.0006 0.0039 -0.0041 0.0004 -0.0020 0.0006 8 FE1 2px 0.0502 -0.0084 -0.0408 0.0399 -0.0041 0.0280 -0.0290 0.0027 -0.0147 0.0040 9 FE1 2px 0.0230 -0.0074 -0.0139 0.0251 0.0055 0.0271 -0.0342 0.0028 -0.0049 0.0017 10 FE1 2px -0.0412 0.0103 0.0424 -0.0016 0.0060 -0.0156 0.0058 -0.0123 0.0834 -0.0039 11 FE1 2px 0.0171 0.0375 0.0382 -0.1071 -0.0357 -0.1170 0.1543 -0.0046 -0.0493 -0.0019 12 FE1 2pz 0.0009 -0.0033 0.0002 0.0025 0.0071 0.0033 0.0042 -0.0001 0.0002 -0.0001 13 FE1 2pz 0.0064 -0.0233 0.0018 0.0177 0.0502 0.0234 0.0301 -0.0005 0.0015 -0.0009 14 FE1 2pz -0.0023 -0.0341 0.0025 0.0177 0.0543 0.0286 0.0377 -0.0003 0.0017 0.0013 15 FE1 2pz 0.0518 0.0570 -0.0109 -0.0638 -0.2019 -0.1935 -0.1799 0.0024 -0.0107 -0.0285 16 FE1 2pz 0.0444 0.1192 0.0211 0.0032 -0.0901 0.0225 -0.1265 0.0087 -0.0086 -0.0164 17 FE1 3d0 -0.0333 -0.2324 0.0524 -0.1514 -0.5279 0.5153 0.1988 -0.0229 0.0401 0.0388 18 FE1 3d0 -0.0170 -0.0891 0.0197 -0.0607 -0.2073 0.2121 0.0897 -0.0091 0.0153 0.0224 19 FE1 3d0 -0.0470 0.0523 0.0300 0.0617 0.0799 0.2166 0.0568 0.0051 0.0026 0.0053 20 FE1 3d1+ 0.0468 0.0189 -0.0324 0.0026 0.0265 -0.0620 0.0205 -0.3052 0.1335 0.0176 21 FE1 3d1+ 0.0235 0.0127 -0.0191 -0.0123 0.0021 -0.0488 0.0415 -0.1013 0.0328 0.0084 22 FE1 3d1+ 0.0322 -0.0010 0.0158 -0.1409 -0.0161 -0.1214 0.1885 -0.0094 -0.1199 -0.0019 23 FE1 3d2+ -0.0208 -0.0019 0.0396 0.0356 -0.0081 0.0088 -0.0175 -0.8116 -0.1858 0.0033 24 FE1 3d2+ -0.0097 -0.0027 0.0233 0.0386 -0.0053 0.0166 -0.0271 -0.2499 -0.0426 0.0017 25 FE1 3d2+ 0.0110 -0.0207 0.0744 -0.0191 0.0398 0.0239 -0.0279 0.0153 -0.0560 -0.0063 26 FE1 4f0 0.0002 0.0009 -0.0001 0.0000 0.0010 0.0000 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0013 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0008 0.0000 28 FE1 4f2+ 0.0011 0.0002 -0.0015 -0.0010 0.0002 0.0007 -0.0012 -0.0003 -0.0004 -0.0001 29 FE1 4f3+ 0.0002 0.0005 0.0000 0.0003 0.0009 0.0008 0.0009 -0.0001 0.0001 0.0002 30 FE2 1s 0.0177 0.0020 0.0008 0.0015 0.0040 0.0114 0.0092 -0.0030 0.0170 0.0021 31 FE2 1s 0.0367 0.0112 0.0007 0.0033 0.0071 0.0245 0.0189 -0.0057 0.0320 0.0043 32 FE2 1s 0.0390 -0.0189 0.0062 0.0040 0.0152 0.0279 0.0257 -0.0037 0.0204 0.0049 33 FE2 1s -0.0367 -0.1312 -0.0233 -0.0488 -0.0996 -0.2100 -0.1366 0.0002 -0.0086 -0.0321 34 FE2 1s 0.0314 0.1815 0.1272 0.1261 0.2672 0.4211 0.1657 0.0190 -0.0435 -0.0314 35 FE2 1s 0.0165 0.0272 0.0032 -0.0077 -0.0405 -0.0160 -0.0637 0.0025 -0.0034 -0.0048 36 FE2 2px 0.0074 0.0006 0.0113 -0.0016 0.0007 -0.0001 -0.0004 0.0003 0.0026 0.0004 37 FE2 2px 0.0530 0.0041 0.0817 -0.0116 0.0050 -0.0006 -0.0030 0.0018 0.0193 0.0029 38 FE2 2px 0.0258 0.0020 0.0401 -0.0081 0.0057 0.0060 -0.0071 0.0045 -0.0177 -0.0013 39 FE2 2px -0.0530 -0.0091 -0.1375 -0.0189 -0.0163 -0.0261 0.0431 -0.0092 -0.0785 -0.0024 40 FE2 2px -0.0981 -0.0100 -0.1556 0.0848 -0.0281 -0.0035 -0.0083 -0.0229 0.1692 0.0011 41 FE2 2pz -0.0027 0.0083 -0.0003 0.0009 0.0016 0.0029 0.0021 -0.0001 0.0007 -0.0003 42 FE2 2pz -0.0193 0.0600 -0.0020 0.0063 0.0114 0.0212 0.0153 -0.0006 0.0049 -0.0021 43 FE2 2pz -0.0195 0.0386 -0.0019 0.0047 0.0089 0.0208 0.0166 -0.0006 0.0020 0.0037 44 FE2 2pz 0.1054 -0.1657 0.0076 -0.0455 -0.1169 -0.1801 -0.1354 0.0035 -0.0127 -0.0324 45 FE2 2pz 0.0620 -0.0388 0.0232 -0.0034 0.0105 0.0174 -0.0331 0.0033 -0.0085 -0.0094 46 FE2 3d0 0.0049 0.0223 0.0026 0.0045 0.0074 0.0528 0.0378 0.0031 -0.0027 -0.5254 47 FE2 3d0 0.0055 0.0180 0.0013 0.0003 -0.0049 0.0160 0.0062 0.0010 -0.0010 -0.1339 48 FE2 3d0 0.0451 0.0148 -0.0298 -0.0170 -0.1354 -0.1050 -0.0391 -0.0016 0.0266 0.0038 49 FE2 3d1+ -0.0218 0.0038 0.0046 -0.0235 0.0126 0.0179 -0.0093 0.0063 0.0809 0.4499 50 FE2 3d1+ 0.0048 0.0047 0.0301 -0.0287 0.0122 0.0135 -0.0089 0.0112 -0.0691 0.1064 51 FE2 3d1+ 0.0707 -0.0037 0.1084 -0.1164 0.0176 -0.0327 0.0460 0.0163 -0.2050 -0.0195 52 FE2 3d2+ 0.0163 0.0008 -0.0070 0.0473 -0.0224 -0.0115 0.0268 -0.0101 0.0628 -0.5813 53 FE2 3d2+ 0.0228 0.0014 0.0164 0.0218 -0.0125 -0.0077 0.0199 0.0061 -0.0482 -0.1366 54 FE2 3d2+ 0.0014 0.0153 -0.0020 0.0676 0.0071 0.0727 -0.0791 0.0157 -0.0550 0.0136 55 FE2 4f0 0.0003 0.0012 0.0007 -0.0001 -0.0001 0.0021 0.0011 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0003 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0009 -0.0006 0.0009 0.0002 -0.0011 0.0008 58 FE2 4f3+ 0.0000 -0.0015 0.0000 -0.0002 -0.0004 -0.0013 -0.0009 0.0000 -0.0002 -0.0002 59 H1 1s 0.1461 -0.0032 -0.0260 -0.0454 -0.0180 0.0342 -0.0091 -0.0098 0.0583 -0.0008 60 H1 1s 0.0252 0.0343 -0.0611 -0.0421 -0.0389 -0.0269 0.0539 -0.0174 0.0696 0.0008 61 H23 1s -0.1791 0.0101 0.0299 0.0179 -0.0708 0.0223 0.0235 0.0083 -0.0532 -0.0151 62 H23 1s -0.0569 0.0598 0.0560 0.0236 -0.0459 0.0550 -0.0689 0.0167 -0.0656 -0.0036 63 O1 1s 0.0382 0.0089 -0.0323 -0.0312 -0.0159 0.0014 -0.0012 -0.0188 0.0514 0.0000 64 O1 1s -0.0902 0.0022 0.0204 0.0598 0.0074 -0.0634 0.0595 0.0272 -0.0276 0.0076 65 O1 2px 0.3109 0.0031 -0.0668 -0.0959 -0.0362 0.0551 -0.0163 -0.0303 0.1470 -0.0019 66 O1 2px 0.2768 -0.0174 -0.0311 -0.0730 -0.0223 0.0767 -0.0292 -0.0244 0.1042 -0.0032 67 O1 2px 0.0933 -0.0397 0.0562 0.0130 0.0160 0.0762 -0.0739 0.0087 -0.0367 0.0005 68 O1 2pz -0.0485 0.1940 0.3343 -0.0170 0.1258 0.1427 0.0943 -0.0214 0.3339 0.0058 69 O1 2pz -0.0327 0.1581 0.2874 -0.0367 0.1006 0.1054 0.0857 -0.0086 0.2597 0.0038 70 O1 2pz -0.1230 0.0572 -0.0143 0.1781 0.1749 0.2826 0.0382 -0.0045 0.1466 0.0091 71 O1 3d0 -0.0078 -0.0002 -0.0013 0.0034 0.0002 -0.0044 0.0001 -0.0004 -0.0050 -0.0002 72 O1 3d1+ -0.0043 -0.0019 -0.0019 0.0031 0.0006 0.0014 -0.0010 0.0004 0.0023 0.0005 73 O1 3d2+ 0.0092 -0.0013 -0.0019 -0.0023 -0.0022 0.0024 0.0004 -0.0006 0.0033 0.0000 74 O23 1s -0.0580 0.0245 0.0295 0.0145 -0.0397 0.0015 -0.0260 0.0177 -0.0431 -0.0077 75 O23 1s 0.1174 -0.0133 -0.0204 -0.0203 0.1000 0.0236 -0.0441 -0.0266 0.0155 0.0096 76 O23 2px 0.0544 -0.0180 -0.1990 -0.5737 0.3152 0.1680 -0.2400 -0.0836 0.0496 -0.0636 77 O23 2px 0.0614 0.0029 -0.1473 -0.4725 0.2674 0.1465 -0.2245 -0.0821 0.0220 -0.0575 78 O23 2px 0.0875 0.0034 0.1031 -0.0463 0.1084 0.1597 -0.2418 0.0210 -0.1389 -0.0023 79 O23 2py 0.4150 -0.0342 0.0331 0.2817 -0.0243 -0.1367 0.1118 0.0162 0.1246 0.0693 80 O23 2py 0.3473 0.0038 0.0371 0.2297 -0.0270 -0.1264 0.0601 0.0207 0.0852 0.0703 81 O23 2py 0.0516 0.0374 -0.0052 0.0192 -0.0174 -0.0727 0.0480 -0.0052 0.0248 0.0100 82 O23 2pz 0.1743 0.3426 -0.3358 0.1370 0.1442 0.3486 0.3028 0.0060 -0.2704 0.0664 83 O23 2pz 0.1356 0.2695 -0.2915 0.1288 0.1101 0.2949 0.2251 -0.0064 -0.2075 0.0601 84 O23 2pz -0.0180 0.1139 0.1320 0.0160 0.3731 0.3593 0.4318 0.0120 -0.1799 -0.0038 85 O23 3d2- -0.0099 -0.0014 0.0024 0.0017 -0.0049 0.0020 0.0033 0.0016 -0.0030 -0.0005 86 O23 3d1- -0.0022 0.0025 -0.0026 0.0009 -0.0009 0.0009 -0.0043 -0.0009 0.0026 -0.0003 87 O23 3d0 0.0082 -0.0013 0.0010 -0.0020 0.0040 -0.0046 -0.0049 0.0006 0.0041 0.0005 88 O23 3d1+ 0.0004 0.0016 0.0004 0.0033 -0.0018 -0.0014 0.0016 0.0022 0.0007 -0.0002 89 O23 3d2+ 0.0034 0.0007 -0.0008 0.0015 0.0017 -0.0025 0.0001 0.0019 0.0010 0.0011 90 N12 1s 0.0085 0.0725 -0.0057 -0.0534 -0.0758 -0.0662 0.0077 -0.0011 -0.0077 -0.0009 91 N12 2px -0.0208 -0.1689 0.0184 0.1315 0.1857 0.1571 -0.0221 -0.0033 0.0210 0.0021 92 N12 2px -0.0189 -0.1601 -0.0042 0.2048 0.1891 0.2488 -0.1152 0.0184 0.0537 0.0027 93 N12 2py -0.0332 -0.2948 0.0234 0.2309 0.3228 0.2798 -0.0443 0.0154 0.0318 0.0035 94 N12 2py -0.0363 -0.2601 0.0505 0.2179 0.3066 0.3031 -0.0377 0.0149 0.0238 0.0007 95 N12 2pz -0.0275 -0.2456 0.0215 0.1864 0.2458 0.2371 -0.0336 0.0042 0.0259 0.0042 96 N12 2pz -0.0337 -0.2936 0.0166 0.2209 0.3331 0.2595 -0.0092 0.0121 0.0548 0.0079 97 N3 1s 0.0032 0.0262 -0.0002 0.0284 -0.0226 0.0273 -0.0842 0.0022 0.0066 -0.0020 98 N3 2px 0.0093 0.0681 0.0004 0.0728 -0.0685 0.0790 -0.2242 0.0095 0.0164 -0.0048 99 N3 2px 0.0129 0.0262 0.0012 0.0971 -0.0346 0.0854 -0.2454 0.0158 0.0274 -0.0042 100 N3 2pz -0.0188 -0.1308 -0.0003 -0.1555 0.1153 -0.1497 0.4496 -0.0170 -0.0367 0.0099 101 N3 2pz -0.0126 -0.1641 0.0047 -0.1883 0.1553 -0.1911 0.5579 -0.0299 -0.0729 0.0110 102 N45 1s -0.0554 0.0498 -0.0486 0.0222 -0.0012 0.0148 0.0211 -0.0075 0.0518 0.0036 103 N45 2px 0.1384 -0.1215 0.1161 -0.0517 -0.0016 -0.0378 -0.0524 0.0190 -0.1329 -0.0114 104 N45 2px 0.1830 -0.0974 0.2193 -0.1152 0.0025 -0.0482 -0.0423 0.0284 -0.2117 -0.0114 105 N45 2py 0.2418 -0.2091 0.2200 -0.0982 0.0017 -0.0632 -0.0957 0.0341 -0.2287 -0.0107 106 N45 2py 0.2050 -0.1543 0.1701 -0.0618 -0.0262 -0.0512 -0.1010 0.0317 -0.2052 -0.0100 107 N45 2pz -0.1986 0.1642 -0.1812 0.0756 -0.0013 0.0473 0.0725 -0.0287 0.1884 0.0164 108 N45 2pz -0.2216 0.2465 -0.1950 0.1299 -0.0059 0.1015 0.1232 -0.0301 0.2335 0.0159 109 N6 1s 0.0116 0.0296 0.0463 -0.0143 0.0112 0.0179 0.0020 0.0078 -0.0546 -0.0004 110 N6 2px 0.0605 0.1445 0.2357 -0.0689 0.0583 0.0913 0.0084 0.0400 -0.2742 -0.0025 111 N6 2px 0.0916 0.1225 0.2726 -0.0737 0.0773 0.1036 0.0004 0.0453 -0.3143 -0.0044 112 N6 2pz 0.0456 0.0984 0.1714 -0.0473 0.0394 0.0608 0.0040 0.0294 -0.1947 -0.0015 113 N6 2pz 0.0513 0.1307 0.1825 -0.0653 0.0456 0.0762 0.0348 0.0315 -0.2231 -0.0043 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8472 -1.2082 -1.1684 -0.1995 -0.1742 -0.1620 -0.1422 -0.1319 -0.1048 -0.0902 1 FE1 1s -0.0020 -0.0019 0.0005 0.0062 -0.0174 -0.0007 0.0000 0.0002 0.0014 -0.0238 2 FE1 1s -0.0053 -0.0030 0.0009 0.0171 -0.0372 -0.0005 0.0034 0.0002 0.0049 -0.0528 3 FE1 1s -0.0011 -0.0108 0.0016 -0.0008 -0.0408 -0.0057 -0.0125 0.0015 -0.0044 -0.0505 4 FE1 1s -0.0041 0.0385 -0.0125 -0.0242 0.3640 0.0529 0.1073 -0.0673 0.1033 0.6489 5 FE1 1s 0.0435 0.0045 0.0384 -1.8057 -1.9713 -0.3932 0.4939 0.2798 -3.2841 -0.3781 6 FE1 1s 0.0085 0.0050 0.0012 -0.0856 0.6210 0.0103 -0.8268 -0.0926 -3.4328 -2.1004 7 FE1 2px 0.0012 -0.0004 0.0003 0.0001 0.0000 0.0017 -0.0002 -0.0020 0.0004 0.0007 8 FE1 2px 0.0091 -0.0025 0.0023 0.0007 0.0002 0.0126 -0.0012 -0.0148 0.0031 0.0047 9 FE1 2px -0.0063 -0.0007 0.0002 0.0011 0.0039 -0.0106 -0.0020 0.0002 0.0033 0.0075 10 FE1 2px -0.0095 -0.0009 0.0161 -0.0072 -0.0361 0.2768 -0.0004 -0.0706 -0.0074 -0.0802 11 FE1 2px 0.0309 -0.0034 0.0014 -0.0426 -0.0052 0.1662 -0.3071 2.2027 0.0041 -0.0729 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0012 -0.0006 -0.0002 0.0033 0.0003 -0.0027 0.0004 13 FE1 2pz -0.0031 -0.0022 -0.0001 -0.0083 -0.0045 -0.0016 0.0240 0.0022 -0.0194 0.0030 14 FE1 2pz -0.0003 0.0017 -0.0001 -0.0108 0.0169 0.0018 -0.0106 -0.0022 0.0002 0.0261 15 FE1 2pz 0.0122 -0.0427 0.0072 0.0416 -0.1996 -0.0315 0.1878 0.0655 -0.1225 -0.3373 16 FE1 2pz -0.0175 -0.0130 -0.0068 0.6105 0.8161 0.1757 -1.2477 -0.2294 2.4796 1.3319 17 FE1 3d0 -0.0577 0.0531 -0.0090 -0.0001 -0.0208 -0.0037 0.0232 0.0036 -0.0190 -0.0286 18 FE1 3d0 -0.0163 0.0299 -0.0040 0.0144 -0.0029 -0.0043 0.0116 0.0017 0.0079 -0.0167 19 FE1 3d0 -0.0285 0.0176 -0.0095 0.1061 0.1461 0.0647 0.0371 -0.0284 -0.0105 0.0949 20 FE1 3d1+ -0.8133 -0.0247 0.0119 -0.0004 0.0029 -0.0091 -0.0074 -0.0200 0.0067 0.0054 21 FE1 3d1+ -0.2598 -0.0102 0.0046 -0.0003 0.0019 -0.0170 -0.0060 0.0033 0.0038 0.0032 22 FE1 3d1+ 0.0789 0.0042 -0.0183 0.0074 0.0271 -0.0474 0.1036 -0.3728 -0.0289 0.0911 23 FE1 3d2+ 0.2951 -0.0028 0.0087 -0.0006 -0.0024 0.0154 0.0059 -0.0015 -0.0049 -0.0016 24 FE1 3d2+ 0.0863 -0.0017 0.0047 -0.0012 -0.0058 0.0060 0.0000 -0.0104 -0.0015 -0.0123 25 FE1 3d2+ -0.0552 0.0050 -0.0203 0.0039 0.0485 0.0792 0.0140 0.2055 -0.0093 0.1600 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0006 27 FE1 4f1+ -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0004 0.0000 0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0040 0.0014 -0.0090 0.0182 -0.0143 0.0004 -0.0124 0.0010 0.0171 -0.0349 31 FE2 1s 0.0076 0.0022 -0.0175 0.0452 -0.0322 0.0003 -0.0240 0.0026 0.0389 -0.0825 32 FE2 1s 0.0043 0.0073 -0.0117 0.0255 -0.0318 0.0030 -0.0439 0.0007 0.0390 -0.0671 33 FE2 1s 0.0087 -0.0507 0.0237 -0.2822 0.1775 0.0058 0.1601 -0.0228 -0.3146 0.5185 34 FE2 1s -0.0495 -0.0027 -0.0394 1.5229 1.5921 0.4138 -1.3311 -0.3197 2.6304 2.6424 35 FE2 1s -0.0057 -0.0038 -0.0017 -0.4962 0.1885 0.0174 1.1447 0.0991 3.8963 0.4777 36 FE2 2px 0.0007 -0.0003 0.0013 -0.0002 -0.0005 0.0037 -0.0002 0.0000 -0.0004 0.0000 37 FE2 2px 0.0054 -0.0023 0.0094 -0.0012 -0.0033 0.0274 -0.0012 0.0001 -0.0026 -0.0001 38 FE2 2px -0.0051 0.0005 -0.0041 -0.0019 -0.0014 -0.0041 -0.0047 0.0117 -0.0009 0.0005 39 FE2 2px 0.0151 0.0087 -0.0119 0.0367 0.0253 0.1272 0.0928 -0.2305 0.0188 -0.0350 40 FE2 2px 0.0335 -0.0051 0.0164 -0.0472 -0.0166 -1.7322 0.0018 -1.3185 0.0069 0.0536 41 FE2 2pz 0.0002 -0.0004 -0.0003 -0.0021 -0.0022 -0.0002 -0.0011 -0.0003 -0.0007 -0.0006 42 FE2 2pz 0.0017 -0.0033 -0.0017 -0.0152 -0.0162 -0.0014 -0.0083 -0.0023 -0.0050 -0.0045 43 FE2 2pz 0.0006 0.0051 -0.0009 0.0323 0.0008 -0.0023 0.0135 0.0006 0.0195 -0.0294 44 FE2 2pz 0.0058 -0.0467 0.0057 -0.3592 -0.0961 0.0360 -0.2765 0.0030 -0.1621 0.2619 45 FE2 2pz -0.0079 -0.0045 -0.0081 1.3373 1.3216 0.0430 0.7817 0.0211 1.8640 0.6980 46 FE2 3d0 0.0056 -0.7224 0.0166 0.0205 0.0167 -0.0012 0.0180 0.0004 0.0214 0.0046 47 FE2 3d0 0.0015 -0.1996 0.0042 0.0000 -0.0019 0.0004 0.0143 -0.0033 0.0001 0.0067 48 FE2 3d0 0.0231 -0.0140 0.0195 -0.1558 -0.1196 -0.0646 0.0297 0.1154 -0.2335 -0.1225 49 FE2 3d1+ 0.0378 -0.3017 0.7372 0.0022 0.0025 -0.0196 0.0026 -0.0215 0.0037 0.0013 50 FE2 3d1+ -0.0120 -0.0779 0.1738 0.0004 -0.0011 0.0134 0.0004 -0.0039 0.0000 -0.0046 51 FE2 3d1+ -0.0095 0.0125 -0.0519 -0.0187 -0.0117 -0.2534 0.0393 -0.2394 -0.0326 -0.0136 52 FE2 3d2+ -0.0015 0.4276 0.5528 0.0005 -0.0006 0.0110 0.0008 -0.0052 -0.0008 0.0055 53 FE2 3d2+ -0.0090 0.1088 0.1281 -0.0034 -0.0050 0.0115 -0.0008 0.0075 -0.0042 -0.0061 54 FE2 3d2+ -0.0495 -0.0033 -0.0288 0.0265 0.0407 -0.1535 0.0024 -0.1703 0.0383 0.0935 55 FE2 4f0 -0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0001 0.0003 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0001 -0.0003 57 FE2 4f2+ -0.0004 -0.0005 -0.0007 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0002 58 FE2 4f3+ 0.0000 -0.0002 0.0001 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0001 -0.0005 59 H1 1s 0.0364 -0.0115 0.0045 -0.0071 0.0186 -0.0034 0.0188 0.0086 -0.0190 0.0331 60 H1 1s 0.0574 -0.0059 0.0161 0.0383 -0.0608 -0.0619 -0.0414 0.0044 0.0776 -0.1425 61 H23 1s -0.0369 -0.0130 -0.0061 -0.0160 0.0334 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29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0002 0.0005 -0.0003 -0.0007 -0.0003 -0.0013 0.0003 30 FE2 1s 0.0008 -0.0018 0.0083 0.0097 -0.0411 -0.0005 -0.0500 0.0244 0.0461 0.0919 31 FE2 1s 0.0035 -0.0044 0.0121 0.0212 -0.0940 -0.0022 -0.1000 0.0496 0.0861 0.1946 32 FE2 1s -0.0051 -0.0036 0.0471 0.0274 -0.0986 0.0020 -0.1756 0.0813 0.1874 0.2828 33 FE2 1s -0.0401 -0.0262 -0.2262 0.0331 0.0262 -0.3072 1.9452 -0.6994 -2.3492 -2.0220 34 FE2 1s -0.3389 -0.3616 -3.4360 -0.0107 1.4584 -0.6400 -1.2298 6.0391 3.0826 3.2970 35 FE2 1s 0.0793 -0.1817 -2.1378 -0.3333 0.9691 -0.0809 0.2845 1.6248 0.2009 0.2457 36 FE2 2px 0.0020 0.0000 0.0000 -0.0036 -0.0042 0.0041 -0.0013 0.0039 0.0009 -0.0060 37 FE2 2px 0.0148 -0.0003 0.0000 -0.0264 -0.0307 0.0301 -0.0094 0.0288 0.0065 -0.0441 38 FE2 2px 0.0062 0.0059 -0.0009 0.0074 -0.0165 0.0221 -0.0072 0.0198 0.0011 -0.0261 39 FE2 2px -0.3242 -0.3493 0.0052 -0.0724 0.3675 -0.3958 0.1852 -0.4946 -0.0276 0.6300 40 FE2 2px 1.1253 -0.4090 0.1183 -1.4896 -0.6582 -0.4226 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0.0914 99 N3 2px -0.0019 0.0197 0.0860 0.0670 0.1062 0.2329 -0.0082 -0.3017 -0.1288 0.3032 100 N3 2pz 0.0119 0.0321 0.0043 0.0076 -0.0353 0.0750 -0.0544 -0.0888 0.0047 -0.0278 101 N3 2pz 0.0667 0.1077 0.0333 0.0073 -0.0157 0.2076 -0.1005 -0.2266 0.0068 -0.0896 102 N45 1s 0.0027 -0.0113 -0.0005 0.0106 -0.0761 -0.0053 -0.0033 0.0001 -0.0156 0.0223 103 N45 2px -0.1998 0.1588 0.0330 0.2112 0.0974 -0.0433 -0.0260 0.0254 0.0146 -0.1114 104 N45 2px -0.7267 0.3388 0.0860 0.5973 0.2561 -0.0945 -0.1633 0.0620 0.0410 -0.4082 105 N45 2py 0.1150 -0.1310 0.0899 0.0252 0.0952 -0.0091 0.0209 0.0060 0.0023 -0.1308 106 N45 2py 0.4543 -0.2984 0.1779 0.0241 0.1401 -0.0676 0.0421 -0.1174 -0.0309 -0.3678 107 N45 2pz 0.0737 -0.0779 0.2633 0.1461 -0.1867 -0.0770 -0.0419 0.0355 0.0639 0.0224 108 N45 2pz 0.1442 -0.2890 0.6859 0.5168 -1.3767 -0.2490 -0.5529 0.5233 0.4906 0.0236 109 N6 1s -0.0021 0.0062 0.0004 0.0143 -0.0242 -0.0127 0.0050 -0.0119 -0.0150 0.0349 110 N6 2px 0.0136 -0.0357 -0.0433 0.1713 -0.0136 -0.0534 -0.0546 0.0040 0.0042 0.0530 111 N6 2px 0.0285 -0.0804 -0.0997 0.5645 0.0839 -0.2641 -0.0705 -0.0463 0.0095 0.3714 112 N6 2pz -0.0987 0.0710 0.1213 -0.0826 -0.0835 0.0374 0.0576 -0.0285 0.0069 0.0931 113 N6 2pz -0.2995 0.1728 0.3210 -0.2766 -0.4947 0.0779 0.0523 0.0071 0.0971 0.4688 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0494 0.0750 0.0890 0.1118 0.1217 0.1561 0.1602 0.1961 0.2023 0.2184 1 FE1 1s -0.0323 -0.0079 -0.0626 -0.0032 0.0810 -0.0326 0.0285 -0.0042 0.0109 -0.0070 2 FE1 1s -0.0629 -0.0155 -0.1201 0.0031 0.1608 -0.0396 0.0428 0.0051 0.0131 -0.0117 3 FE1 1s -0.1066 -0.0297 -0.2250 -0.0543 0.2625 -0.2228 0.1580 -0.0700 0.0719 -0.0332 4 FE1 1s 0.7514 0.7263 1.7918 1.3292 -0.1456 2.8846 -1.7784 0.1055 -0.3885 0.1645 5 FE1 1s -1.7225 4.5473 5.2955 4.8828 6.2472 -5.4870 4.3411 4.5496 2.3711 -2.2828 6 FE1 1s -0.2212 0.5281 0.5496 0.5216 0.3756 -0.4046 0.3700 0.3482 -0.0016 -0.1007 7 FE1 2px 0.0020 0.0045 -0.0028 0.0027 0.0003 -0.0092 -0.0132 -0.0036 -0.0059 -0.0004 8 FE1 2px 0.0144 0.0327 -0.0203 0.0195 0.0025 -0.0668 -0.0964 -0.0261 -0.0432 -0.0025 9 FE1 2px 0.0143 0.0311 -0.0299 0.0262 -0.0049 -0.0499 -0.0738 -0.0207 -0.0464 -0.0181 10 FE1 2px -0.2163 -0.7890 0.6538 -0.3760 0.1943 0.6206 1.0166 0.2221 0.7520 0.2782 11 FE1 2px -0.5314 0.4283 0.7088 -0.6415 0.3680 -0.4850 -0.8147 0.1460 -0.0335 -0.5251 12 FE1 2pz -0.0008 -0.0004 -0.0026 -0.0022 -0.0009 -0.0113 0.0087 0.0008 -0.0008 -0.0005 13 FE1 2pz -0.0060 -0.0028 -0.0190 -0.0160 -0.0066 -0.0821 0.0634 0.0054 -0.0058 -0.0035 14 FE1 2pz -0.0223 0.0153 0.0015 0.0100 0.0221 -0.0839 0.0641 0.0413 -0.0199 -0.0070 15 FE1 2pz 0.3385 -0.6528 -0.1446 -0.8425 -1.7135 0.9007 -0.9216 -0.7191 0.5008 0.2158 16 FE1 2pz 0.7754 -1.5290 -1.6329 -1.4877 -1.3876 1.3077 -1.1167 -1.3745 -0.3463 0.4807 17 FE1 3d0 -0.0063 0.0185 0.0207 0.0269 0.0542 0.0398 -0.0216 -0.0854 0.0427 -0.0057 18 FE1 3d0 0.0072 0.0549 0.0716 0.0527 0.0524 0.0287 -0.0121 -0.1185 0.0501 -0.0035 19 FE1 3d0 -0.4245 -0.2175 -0.9231 -0.0459 0.3183 -0.3281 0.4303 2.9293 -1.8675 0.0780 20 FE1 3d1+ 0.0199 0.0009 -0.0011 -0.0064 0.0027 -0.0366 -0.0416 -0.0052 0.0020 -0.0315 21 FE1 3d1+ 0.0213 0.0117 0.0009 -0.0298 0.0069 0.0096 0.0291 0.0052 0.0467 -0.0241 22 FE1 3d1+ -0.2713 -0.0945 0.0059 0.0976 -0.0911 0.1561 0.0273 -0.0567 -0.2114 -0.3344 23 FE1 3d2+ 0.0075 0.0174 -0.0022 0.0006 -0.0004 0.0133 0.0288 0.0130 0.0474 -0.0006 24 FE1 3d2+ 0.0267 0.0125 -0.0052 0.0177 0.0017 -0.0230 -0.0012 0.0119 0.0412 0.0495 25 FE1 3d2+ -0.5392 -0.1767 0.1126 -0.1257 -0.0459 0.0132 -0.3628 -0.0100 -0.6855 -0.1739 26 FE1 4f0 -0.0012 0.0009 -0.0003 0.0011 0.0018 0.0008 0.0004 0.0017 -0.0008 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0001 0.0005 -0.0012 0.0002 -0.0004 -0.0005 0.0002 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0003 0.0005 0.0009 0.0008 0.0012 0.0017 29 FE1 4f3+ -0.0002 -0.0004 -0.0006 0.0006 0.0015 0.0016 -0.0013 -0.0009 0.0006 0.0000 30 FE2 1s -0.0189 0.0201 0.0213 0.0275 0.0090 0.0132 -0.0060 -0.0179 -0.0098 0.0056 31 FE2 1s -0.0420 0.0414 0.0460 0.0637 0.0292 0.0415 -0.0239 -0.0451 -0.0136 0.0130 32 FE2 1s -0.0504 0.0676 0.0639 0.0617 -0.0193 -0.0232 0.0347 -0.0261 -0.0669 0.0144 33 FE2 1s 0.3230 -0.2867 -0.3379 0.1004 1.2519 1.7557 -1.3914 -1.0254 1.3387 -0.1277 34 FE2 1s 0.7622 -4.7683 -6.3366 -5.3658 -5.9234 3.7487 -3.1798 -3.9092 -2.6854 2.2126 35 FE2 1s 0.4247 -0.5089 -0.3664 -0.5789 -0.7044 0.2646 -0.2633 -0.5528 -0.0260 0.1300 36 FE2 2px 0.0015 -0.0107 -0.0004 0.0166 -0.0019 -0.0014 0.0006 -0.0031 -0.0036 -0.0024 37 FE2 2px 0.0112 -0.0791 -0.0028 0.1228 -0.0141 -0.0107 0.0043 -0.0229 -0.0264 -0.0177 38 FE2 2px -0.0096 -0.0531 -0.0029 0.0667 -0.0156 -0.0072 -0.0067 -0.0114 -0.0133 -0.0404 39 FE2 2px 0.2373 1.2736 -0.2181 -1.3189 0.1875 0.1557 0.0158 0.1916 0.2066 0.7479 40 FE2 2px 0.9987 0.1071 -0.3907 0.5055 -0.0324 0.5482 0.8006 -0.0569 -0.0596 -0.0753 41 FE2 2pz -0.0004 -0.0002 -0.0015 0.0039 0.0117 0.0094 -0.0066 0.0040 0.0039 -0.0022 42 FE2 2pz -0.0032 -0.0017 -0.0108 0.0286 0.0864 0.0698 -0.0492 0.0295 0.0290 -0.0164 43 FE2 2pz -0.0100 0.0382 0.0356 0.0550 0.0707 0.0253 -0.0088 0.0181 -0.0016 -0.0075 44 FE2 2pz 0.2246 -0.6035 -0.4066 -0.8724 -1.3494 0.2363 -0.3991 -1.5529 0.5333 0.2630 45 FE2 2pz 0.6117 -1.5155 -1.6607 -1.7024 -1.9677 1.0496 -0.9365 -1.2160 -0.5143 0.5553 46 FE2 3d0 -0.0109 0.0217 0.0046 0.0211 0.0462 0.0106 0.0041 -0.0501 -0.0083 0.0038 47 FE2 3d0 0.0173 0.0269 0.0206 0.0194 0.0146 0.0422 -0.0156 -0.0540 -0.0046 0.0053 48 FE2 3d0 0.1112 -1.1141 -0.4440 -1.0024 -1.2718 -0.2448 -0.4244 0.5625 1.2358 -0.1791 49 FE2 3d1+ -0.0152 0.0127 0.0158 -0.0442 0.0157 0.0037 -0.0074 -0.0127 -0.0483 0.0341 50 FE2 3d1+ 0.0020 -0.0363 -0.0139 0.0462 -0.0074 0.0043 -0.0039 -0.0184 -0.0513 0.0075 51 FE2 3d1+ 0.3552 0.2661 0.0845 0.1436 0.0800 -0.2914 -0.0578 0.4569 1.4011 0.3709 52 FE2 3d2+ 0.0021 0.0240 0.0115 -0.0123 0.0042 -0.0261 -0.0206 0.0200 0.0876 -0.0243 53 FE2 3d2+ 0.0219 0.0071 -0.0075 0.0325 -0.0106 -0.0310 -0.0239 0.0226 0.0593 0.0333 54 FE2 3d2+ -0.1409 -0.3793 -0.1830 -0.1103 0.0081 0.7624 0.6862 -0.5212 -1.9833 0.4753 55 FE2 4f0 0.0006 0.0006 0.0009 0.0011 -0.0004 -0.0006 0.0009 0.0008 -0.0012 0.0002 56 FE2 4f1+ -0.0002 -0.0001 -0.0009 0.0016 -0.0010 0.0001 0.0000 -0.0004 0.0002 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0010 0.0014 -0.0008 0.0002 -0.0004 -0.0006 -0.0012 -0.0028 58 FE2 4f3+ 0.0000 0.0011 0.0007 0.0019 0.0021 0.0019 -0.0014 -0.0003 0.0010 -0.0004 59 H1 1s -0.0080 0.0024 -0.0013 -0.0258 -0.0866 -0.0242 0.0328 0.0298 0.0010 -0.1572 60 H1 1s 0.0737 0.0214 0.0686 -0.2812 -0.8088 -0.2370 0.5075 0.0937 -0.1545 -2.1693 61 H23 1s 0.0659 -0.0201 0.0342 -0.0403 -0.1097 -0.0839 0.0346 0.0663 -0.0491 0.1692 62 H23 1s 0.4455 -0.0670 0.3668 -0.2922 -0.9284 -1.1179 0.4304 0.3375 -0.2721 2.2026 63 O1 1s 0.0086 0.0041 0.0230 -0.0462 -0.0751 -0.0143 0.0564 -0.0074 0.0197 -0.0239 64 O1 1s 0.0057 -0.0906 -0.1458 0.5123 0.4059 0.1196 -0.5939 -0.0563 -0.0450 0.1904 65 O1 2px 0.0569 0.0157 0.0434 -0.0423 -0.0024 -0.0172 0.0036 0.0037 0.0424 0.2179 66 O1 2px 0.1030 -0.0090 0.0424 -0.1299 0.0690 -0.0399 0.0166 0.1194 0.1593 0.7127 67 O1 2px -0.3363 -0.3006 -0.4183 0.5410 0.6470 0.4568 -0.8883 0.2499 0.5280 1.7489 68 O1 2pz -0.0542 -0.0067 0.0354 -0.0771 0.0803 -0.0847 -0.0210 0.0298 -0.0244 0.0004 69 O1 2pz -0.0967 0.0091 0.1742 -0.1457 0.1796 -0.1982 -0.0512 0.0842 -0.0654 0.0211 70 O1 2pz 0.8573 0.7647 -3.0099 -0.3322 -0.9141 1.4162 0.2544 -0.5434 -1.7610 0.8776 71 O1 3d0 -0.0001 -0.0005 0.0010 -0.0019 0.0078 0.0141 -0.0025 -0.0031 -0.0069 0.0068 72 O1 3d1+ 0.0008 0.0062 -0.0145 -0.0042 0.0026 -0.0031 -0.0009 -0.0019 0.0000 -0.0008 73 O1 3d2+ 0.0019 -0.0007 0.0005 -0.0021 -0.0078 0.0017 -0.0020 0.0056 -0.0047 -0.0160 74 O23 1s 0.0655 0.0056 0.0641 -0.0086 -0.1188 -0.0985 0.0221 -0.0600 -0.0407 0.0351 75 O23 1s -0.2654 0.0457 -0.1659 -0.0864 0.7992 1.0221 -0.2161 0.2461 0.2741 -0.2632 76 O23 2px 0.0687 0.0099 0.0268 -0.0094 0.1128 0.0262 -0.0295 -0.0325 -0.1893 0.0615 77 O23 2px 0.1874 0.0566 0.1442 -0.0801 0.2109 0.1051 -0.0014 -0.1352 -0.4525 0.1956 78 O23 2px -1.4705 -0.9215 -0.4409 0.7278 -1.4778 -0.9029 0.3271 -0.6899 -1.4285 1.4305 79 O23 2py -0.0249 0.0216 -0.0274 0.0121 0.0782 -0.0046 0.0102 0.0950 0.1548 0.2031 80 O23 2py 0.0495 0.1373 0.0921 0.0514 0.1177 -0.0659 0.0423 0.1069 0.4742 0.6870 81 O23 2py 0.8208 0.5686 0.6237 -0.6183 -0.8841 -1.7779 0.8703 -0.1867 0.8811 1.3231 82 O23 2pz 0.0541 0.0011 -0.1216 0.0800 0.0561 -0.0387 0.1426 0.0774 -0.0034 -0.0319 83 O23 2pz 0.1484 0.0945 -0.1468 0.2320 0.0677 -0.0659 0.3123 0.2025 -0.0358 -0.0858 84 O23 2pz -1.6349 -2.5254 -1.2251 -1.8003 -0.3054 0.7076 -1.5973 -0.4223 -1.3043 0.5202 85 O23 3d2- 0.0076 -0.0019 0.0031 -0.0113 -0.0097 0.0036 0.0025 0.0196 0.0104 0.0149 86 O23 3d1- 0.0061 0.0141 0.0081 0.0015 -0.0108 0.0012 -0.0115 0.0037 -0.0006 -0.0028 87 O23 3d0 -0.0003 0.0016 -0.0002 0.0106 0.0120 0.0133 -0.0170 -0.0041 0.0147 -0.0088 88 O23 3d1+ 0.0059 0.0005 0.0034 0.0081 -0.0072 0.0094 0.0075 0.0017 -0.0061 0.0019 89 O23 3d2+ 0.0004 0.0080 0.0028 -0.0098 0.0104 0.0044 0.0093 -0.0015 0.0180 -0.0091 90 N12 1s -0.0008 -0.0134 -0.0551 -0.0206 0.0284 -0.0499 -0.0288 -0.0272 -0.0166 0.0042 91 N12 2px 0.1420 -0.1874 0.1215 0.0458 0.0050 -0.0515 -0.0752 0.0305 0.0165 -0.0412 92 N12 2px 0.5725 -0.8550 0.4667 0.1279 -0.0545 -0.0579 -0.2877 0.5057 0.2350 -0.1419 93 N12 2py 0.0966 0.0686 0.0600 -0.0111 -0.0567 0.0825 -0.0227 0.0771 -0.0680 0.0346 94 N12 2py 0.1808 0.0655 0.1374 -0.1997 -0.4426 0.9524 0.0235 0.9690 -0.5746 0.0360 95 N12 2pz -0.1193 0.0538 0.0094 0.0446 -0.1284 0.0551 -0.0003 -0.1574 0.0323 0.0871 96 N12 2pz -0.3106 0.1829 0.2376 0.0901 -0.7766 0.8277 0.0460 -1.5468 0.8448 0.3734 97 N3 1s -0.0051 -0.0203 -0.0272 -0.0063 0.0070 0.0219 0.0543 -0.0056 0.0134 0.0014 98 N3 2px 0.1483 -0.0867 -0.0363 -0.0418 0.0699 -0.0537 0.0093 -0.0528 0.0215 -0.0092 99 N3 2px 0.4530 -0.3788 0.0132 -0.2043 0.4565 -0.1934 0.4891 -0.5742 0.4460 -0.1621 100 N3 2pz 0.0773 0.0065 0.0733 -0.0407 -0.0039 0.0021 -0.0545 -0.0946 0.0184 -0.0590 101 N3 2pz 0.2729 0.0433 0.2970 -0.1168 -0.1278 -0.0576 -0.6806 -0.7154 0.0874 -0.1279 102 N45 1s 0.0093 0.0064 0.0295 0.0623 0.0002 -0.0149 0.0396 -0.0140 -0.0042 0.0151 103 N45 2px 0.1054 0.0462 -0.1349 0.0313 -0.0480 -0.0048 -0.0528 0.0495 0.1012 -0.0510 104 N45 2px 0.4669 0.3855 -0.5935 0.2337 -0.1937 -0.2248 -0.4706 0.5823 1.2360 -0.4035 105 N45 2py 0.0179 -0.0931 -0.0222 -0.1371 0.0173 0.0554 -0.0239 0.0395 0.0045 0.0216 106 N45 2py -0.1597 -0.4049 -0.0494 -0.9169 0.2576 0.4921 -0.1293 0.3226 -0.5272 0.0449 107 N45 2pz 0.0392 -0.0169 -0.0536 -0.0064 -0.0270 0.0539 -0.0126 0.0269 -0.0395 -0.0405 108 N45 2pz 0.2380 -0.7886 -0.6475 -0.2704 -0.7331 0.2902 -0.0876 0.0954 -0.1113 -0.0932 109 N6 1s -0.0213 0.0361 0.0242 -0.0293 0.0040 -0.0192 -0.0097 -0.0045 0.0022 -0.0143 110 N6 2px 0.0202 0.0721 0.0324 0.0059 0.0163 -0.0101 0.0259 -0.0186 -0.0416 0.0258 111 N6 2px 0.0441 0.5193 0.1511 -0.3114 0.0480 -0.0201 0.1648 -0.3514 -0.4145 0.0255 112 N6 2pz -0.0997 -0.0448 -0.0105 -0.0248 -0.0304 -0.0136 -0.0494 0.0403 0.0353 0.0642 113 N6 2pz -0.4184 -0.2038 -0.1224 -0.5980 -0.3406 -0.1856 -0.4190 0.2834 0.6286 0.1350 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2626 0.2805 0.3076 0.3454 0.3696 0.3831 0.6470 0.7146 0.7867 0.7974 1 FE1 1s -0.0037 0.0020 0.0187 -0.0127 0.0887 0.0395 0.0322 -0.0031 0.0028 -0.0071 2 FE1 1s -0.0024 -0.0015 0.0392 -0.0226 0.1607 0.0703 0.0952 -0.0072 -0.0033 -0.0031 3 FE1 1s -0.0348 0.0304 0.0591 -0.0584 0.3928 0.1807 -0.0029 -0.0085 0.0546 -0.0756 4 FE1 1s 0.4610 -0.3929 0.0001 0.3549 -2.4889 -1.8930 0.3638 0.0485 -0.8949 -0.3392 5 FE1 1s -2.3115 3.2284 0.8777 1.9783 -4.4224 12.3597 1.9670 -0.3044 3.6967 2.6311 6 FE1 1s -0.0705 0.1911 -0.3087 0.1890 -0.3623 0.7356 -0.0620 -0.0382 0.0663 0.0019 7 FE1 2px 0.0012 -0.0011 0.0000 -0.0178 -0.0032 0.0040 0.0022 0.0039 -0.0131 0.0066 8 FE1 2px 0.0088 -0.0083 0.0002 -0.1300 -0.0233 0.0295 0.0163 0.0291 -0.0983 0.0491 9 FE1 2px 0.0348 -0.0018 0.0015 -0.1377 -0.0257 0.0222 -0.0081 -0.0163 0.0614 -0.0340 10 FE1 2px -1.0262 -0.6766 -0.0704 2.2071 0.4336 -0.3577 0.0739 0.3678 -0.2569 0.1455 11 FE1 2px 0.0865 0.4520 -0.0471 1.0558 0.2450 -0.5483 -0.1115 -0.3371 0.3835 -0.1946 12 FE1 2pz -0.0016 0.0015 -0.0035 0.0028 -0.0171 0.0043 0.0126 -0.0007 -0.0085 -0.0042 13 FE1 2pz -0.0114 0.0108 -0.0258 0.0201 -0.1249 0.0314 0.0940 -0.0049 -0.0633 -0.0313 14 FE1 2pz -0.0102 0.0102 -0.0417 0.0318 -0.1714 -0.0177 -0.0664 0.0075 0.0417 0.0780 15 FE1 2pz 0.0189 -0.0729 1.4710 -0.6235 3.2915 0.5484 0.4818 -0.0922 0.3839 -0.1906 16 FE1 2pz 0.4176 -0.7172 0.1298 -0.5576 1.1001 -2.8863 -0.5262 0.1123 -0.6684 -0.6064 17 FE1 3d0 -0.0074 0.0223 -0.0590 0.0257 -0.0575 0.0602 -0.1465 0.0161 0.1233 0.3052 18 FE1 3d0 -0.0003 0.0199 -0.0858 0.0037 0.0190 0.0260 0.2017 -0.0215 -0.1730 -0.4505 19 FE1 3d0 0.4199 -0.8892 -0.6384 -0.2127 -0.8980 -3.0102 -1.2714 0.2395 -0.9713 0.2597 20 FE1 3d1+ 0.0844 0.0084 0.0047 0.0129 -0.0018 0.0037 -0.0111 -0.0238 0.1434 -0.1057 21 FE1 3d1+ 0.0859 -0.0087 0.0009 0.0531 0.0153 -0.0166 0.0555 0.0862 -0.4489 0.2741 22 FE1 3d1+ -1.6153 0.9742 -0.1006 -2.3225 -0.2688 -0.1272 -0.1302 -0.5041 0.7188 -0.3769 23 FE1 3d2+ 0.0672 -0.0743 -0.0036 -0.0052 -0.0101 -0.0001 0.0012 0.0535 -0.0222 -0.0041 24 FE1 3d2+ 0.0983 -0.0870 0.0055 -0.0057 -0.0111 0.0379 -0.0250 -0.1093 0.1663 -0.0443 25 FE1 3d2+ -2.1717 2.0423 -0.0194 0.5879 0.3465 -0.5587 0.0386 -0.2966 -0.1527 -0.0303 26 FE1 4f0 0.0003 -0.0006 -0.0027 -0.0007 0.0022 -0.0011 -0.0037 0.0005 0.0014 0.0043 27 FE1 4f1+ -0.0002 0.0004 -0.0003 -0.0032 -0.0004 -0.0007 -0.0005 0.0007 0.0016 -0.0016 28 FE1 4f2+ -0.0003 0.0013 0.0001 0.0039 0.0010 -0.0005 0.0003 0.0007 -0.0007 0.0001 29 FE1 4f3+ 0.0010 -0.0007 0.0006 -0.0005 0.0032 0.0001 0.0004 -0.0001 -0.0004 -0.0011 30 FE2 1s 0.0060 0.0014 -0.0957 0.0001 -0.0003 -0.0230 0.0112 0.0015 -0.0042 0.0026 31 FE2 1s 0.0113 0.0051 -0.2018 -0.0020 0.0024 -0.0618 0.0736 0.0032 0.0209 0.0394 32 FE2 1s 0.0262 -0.0046 -0.3336 0.0089 -0.0152 -0.0280 -0.1803 0.0073 -0.1509 -0.1352 33 FE2 1s -0.1636 0.2504 2.6157 0.1214 -0.2089 0.8497 1.8375 -0.1741 0.9853 0.2551 34 FE2 1s 2.0793 -3.1782 -0.7545 -2.0713 4.3135 -12.2633 -2.3740 0.3511 -3.7803 -2.5997 35 FE2 1s 0.0950 -0.1877 0.0782 -0.1917 0.5942 -0.7028 -0.1462 0.0394 -0.0545 -0.0169 36 FE2 2px -0.0100 -0.0111 -0.0005 0.0126 0.0028 -0.0012 -0.0001 -0.0187 -0.0039 0.0016 37 FE2 2px -0.0747 -0.0826 -0.0037 0.0941 0.0210 -0.0093 -0.0005 -0.1421 -0.0296 0.0123 38 FE2 2px -0.0477 -0.0376 -0.0010 0.0633 0.0110 -0.0051 0.0019 0.0957 0.0184 -0.0094 39 FE2 2px 0.7484 0.2935 0.0188 -1.9350 -0.4224 0.3580 -0.0621 -0.4229 0.2130 -0.0836 40 FE2 2px 0.8014 0.8065 0.0386 -0.6788 -0.1044 -0.0484 0.0386 0.6488 -0.1016 0.0955 41 FE2 2pz -0.0002 0.0025 -0.0120 0.0028 -0.0032 0.0154 -0.0239 0.0009 -0.0073 -0.0012 42 FE2 2pz -0.0017 0.0184 -0.0889 0.0206 -0.0237 0.1154 -0.1805 0.0067 -0.0555 -0.0090 43 FE2 2pz 0.0065 0.0081 -0.1424 0.0117 -0.0322 0.0036 0.0937 -0.0046 0.0092 -0.0267 44 FE2 2pz -0.1097 -0.0828 3.1285 -0.4028 1.4808 -0.3400 0.4513 -0.0713 0.3100 -0.1724 45 FE2 2pz 0.5046 -0.7777 -0.0859 -0.5484 1.4015 -2.9301 -0.0846 0.0668 -0.3254 -0.1045 46 FE2 3d0 0.0140 -0.0195 0.0725 -0.0214 0.1189 -0.0945 -0.1333 0.0252 0.1661 0.3512 47 FE2 3d0 0.0140 -0.0049 -0.0711 0.0043 -0.0055 0.0666 0.2545 -0.0527 -0.3669 -0.7624 48 FE2 3d0 -0.7366 0.7848 1.8958 0.1126 -0.2807 3.0199 0.4597 -0.0910 1.6556 1.5778 49 FE2 3d1+ 0.0114 -0.0502 0.0053 -0.0142 -0.0094 0.0391 -0.0039 -0.1958 -0.0908 0.1304 50 FE2 3d1+ -0.0208 -0.0280 0.0017 0.0415 0.0054 0.0127 0.0150 0.6523 0.2540 -0.2969 51 FE2 3d1+ -0.3444 1.6362 -0.1467 -1.7868 -0.0997 -0.7278 -0.0877 -1.0645 -0.1387 0.2226 52 FE2 3d2+ -0.0426 -0.0171 -0.0153 -0.0128 0.0100 -0.0711 -0.0105 -0.0462 0.0947 -0.1775 53 FE2 3d2+ -0.0446 0.0047 0.0018 0.0085 -0.0108 0.0674 0.0266 0.2461 -0.1775 0.3717 54 FE2 3d2+ 1.7610 0.2895 0.2604 -0.0035 -0.1897 0.8412 0.0272 -0.0751 0.0024 -0.2963 55 FE2 4f0 0.0004 -0.0001 -0.0001 0.0002 -0.0041 -0.0031 0.0009 -0.0002 -0.0034 -0.0041 56 FE2 4f1+ 0.0001 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 0.0008 -0.0009 57 FE2 4f2+ -0.0023 -0.0026 -0.0003 0.0018 0.0002 0.0001 0.0000 0.0014 -0.0004 0.0005 58 FE2 4f3+ -0.0003 0.0004 -0.0028 0.0002 -0.0002 0.0008 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0529 0.0235 -0.0387 -0.0129 0.0099 -0.0164 0.0805 0.0738 0.0738 -0.1504 60 H1 1s 0.7879 0.7600 -1.0293 0.0130 1.0279 0.1488 -0.3407 -0.0833 -0.0766 0.2721 61 H23 1s -0.0563 -0.0289 -0.0718 -0.0056 0.0194 0.0660 0.1783 -0.0976 -0.1817 -0.0710 62 H23 1s -0.6733 -0.7072 -2.1443 -0.3941 1.9046 0.8975 -0.7054 0.1486 0.2389 0.1177 63 O1 1s 0.0387 0.0568 0.0092 0.0383 -0.0200 -0.0309 -0.0192 0.0153 0.0117 0.0037 64 O1 1s -0.4863 -0.9100 0.0767 -0.4251 -0.1024 0.1765 -0.0238 0.1473 0.1292 -0.1859 65 O1 2px -0.0515 -0.0617 0.1517 0.0104 -0.1765 -0.0695 0.0742 0.0501 0.0380 -0.0665 66 O1 2px -0.1386 -0.1082 0.4742 0.1242 -0.4945 -0.1462 0.0085 0.0813 0.1035 0.0479 67 O1 2px -1.1714 -1.9586 0.9998 -0.4744 -1.1624 0.1695 0.2582 0.0513 0.0752 0.1020 68 O1 2pz 0.0865 0.0256 0.1113 -0.1591 0.0626 0.0368 0.0118 0.0534 -0.0238 0.0318 69 O1 2pz 0.2395 0.0770 0.2517 -0.5191 0.1426 0.0260 0.0566 0.0394 0.0585 0.0031 70 O1 2pz 2.3019 -1.5042 -0.8082 -0.7425 0.0839 -2.4809 -0.8098 0.6235 -1.5775 -0.8025 71 O1 3d0 -0.0037 0.0075 0.0025 0.0033 0.0053 0.0049 -0.0233 -0.0009 0.0096 0.0468 72 O1 3d1+ -0.0002 0.0024 0.0102 -0.0090 0.0134 -0.0011 0.0091 0.0228 -0.0023 0.0061 73 O1 3d2+ -0.0010 -0.0047 0.0029 -0.0058 -0.0090 -0.0018 0.0226 0.0171 0.0136 -0.0467 74 O23 1s -0.0414 -0.0592 0.0055 -0.0248 -0.0603 -0.0325 -0.0383 -0.0080 -0.0068 0.0244 75 O23 1s 0.5097 0.8959 0.2741 0.4092 0.1087 -0.1823 0.0058 -0.1513 -0.2806 -0.1224 76 O23 2px -0.1105 -0.0192 -0.1580 -0.0530 0.1683 0.1120 -0.0627 -0.0893 -0.1477 0.1604 77 O23 2px -0.2350 0.0681 -0.4715 -0.0849 0.4978 0.2379 -0.0233 0.1498 0.2241 -0.2596 78 O23 2px -1.3101 -0.6420 -0.9468 -0.4827 0.8151 1.2272 -0.2102 -0.2697 -0.2577 -0.2214 79 O23 2py 0.0330 -0.0419 -0.2772 -0.0247 0.2988 0.1079 -0.1600 0.1238 0.1745 -0.0840 80 O23 2py 0.0936 -0.1181 -0.8443 -0.0168 0.8743 0.2862 -0.0210 -0.0091 -0.1113 -0.0725 81 O23 2py -0.4834 -1.7955 -2.0257 -0.6185 1.5789 0.5636 -0.4601 0.2150 0.1083 -0.1502 82 O23 2pz -0.0920 -0.0520 0.2204 0.1140 0.2126 0.0181 0.0199 -0.0512 0.0412 -0.0136 83 O23 2pz -0.2543 -0.1566 0.5024 0.3718 0.5357 -0.0722 0.1106 -0.0412 0.1213 0.0093 84 O23 2pz -0.3847 -1.1258 -2.1738 -0.3285 1.1698 -7.6924 -1.7806 -0.2835 -2.6662 -1.7890 85 O23 3d2- 0.0078 0.0095 0.0054 0.0110 -0.0105 -0.0087 0.0409 -0.0099 -0.0279 -0.0550 86 O23 3d1- -0.0081 0.0128 -0.0171 -0.0078 -0.0280 0.0050 -0.0097 0.0377 -0.0267 0.0035 87 O23 3d0 0.0064 -0.0075 0.0011 -0.0031 0.0099 -0.0074 -0.0489 0.0088 0.0377 0.0558 88 O23 3d1+ 0.0124 -0.0092 -0.0073 0.0144 -0.0166 0.0160 -0.0082 -0.0146 -0.0037 0.0125 89 O23 3d2+ 0.0134 0.0111 -0.0050 0.0081 0.0107 -0.0148 -0.0268 0.0307 0.0575 -0.0209 90 N12 1s 0.0118 0.0195 -0.0051 0.0494 -0.0089 -0.0173 0.0540 0.0184 -0.0926 0.0278 91 N12 2px 0.0832 -0.0635 -0.0185 0.0530 -0.0467 -0.0771 -0.2158 0.0032 0.1288 0.0109 92 N12 2px 1.1540 -1.2060 0.1131 -0.1204 0.1793 -0.2148 0.1708 0.2937 -0.7091 0.2317 93 N12 2py -0.0466 0.0509 -0.0355 0.0407 -0.0952 -0.1545 -0.4378 -0.0987 0.5218 -0.1435 94 N12 2py -1.0821 0.3492 0.1419 -0.2854 0.5064 -0.9116 0.1815 0.0916 -0.7781 0.1075 95 N12 2pz 0.0701 0.0204 -0.0266 0.0869 -0.0616 -0.0428 -0.2236 -0.0953 0.3238 -0.1320 96 N12 2pz 0.3702 -0.2409 -0.0033 0.4358 0.3324 0.7616 0.7872 0.1457 -0.5670 0.0499 97 N3 1s -0.0079 -0.0238 -0.0056 -0.0453 -0.0221 0.0027 0.0073 -0.0229 0.0570 -0.0325 98 N3 2px -0.0251 0.0361 0.0192 0.0192 0.0483 0.0727 0.1316 -0.0754 0.1450 -0.1147 99 N3 2px -0.6520 0.2563 -0.1280 0.0618 -0.1520 0.3646 0.1178 0.1265 -0.2283 0.2377 100 N3 2pz -0.0568 -0.0131 -0.0378 -0.0761 -0.0465 -0.0870 -0.1023 0.1559 -0.3102 0.1741 101 N3 2pz -0.3044 0.5664 -0.0039 -0.2661 0.1905 0.2505 0.3315 -0.3625 0.5786 -0.4216 102 N45 1s 0.0176 0.0428 0.0229 -0.0284 -0.0006 -0.0199 0.0764 -0.0884 0.0305 0.0360 103 N45 2px -0.0320 0.0305 0.0848 -0.0426 -0.0180 0.1329 -0.3128 0.0152 -0.1447 -0.0675 104 N45 2px -0.7946 0.0290 -0.2385 -0.1863 -0.2158 0.1632 0.3672 -0.7280 0.3125 0.4776 105 N45 2py 0.0236 0.0500 0.1657 0.0263 -0.0164 0.2707 -0.5333 0.4887 -0.1679 -0.2363 106 N45 2py 0.4555 -0.1339 -0.1141 0.2705 -0.5032 1.3104 0.6950 -0.5379 0.6844 0.5614 107 N45 2pz -0.0075 -0.0809 -0.1021 0.0044 -0.0160 -0.0283 0.2927 -0.3171 0.1703 0.1626 108 N45 2pz 0.0427 0.0223 0.5748 0.3311 -0.1565 1.0001 -0.6655 0.6713 -0.0608 -0.0338 109 N6 1s -0.0220 -0.0394 0.0109 0.0260 0.0021 0.0033 0.0421 0.0828 0.0347 0.0114 110 N6 2px 0.0493 0.0143 -0.0859 -0.0254 -0.0067 -0.0858 0.3358 0.4047 0.2256 0.0762 111 N6 2px 0.2847 -0.5052 0.1423 -0.0582 0.1861 -0.3302 -0.4258 -0.7448 -0.4599 -0.3625 112 N6 2pz -0.0010 0.0880 -0.0486 -0.0305 -0.0057 -0.0350 0.1554 0.2979 0.0969 0.0880 113 N6 2pz -0.3780 0.2920 0.2190 -0.3358 -0.0937 0.2197 -0.3945 -0.6635 -0.1175 0.0404 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8310 0.8898 0.9923 1.0894 1.1532 1.1764 1.2104 1.2140 1.2464 1.2711 1 FE1 1s 0.0015 0.0013 -0.0019 -0.0019 0.0154 -0.0030 -0.0086 -0.0401 0.0006 -0.0208 2 FE1 1s -0.0522 -0.0319 -0.0113 -0.0061 0.0390 -0.0049 -0.0191 -0.0995 -0.0017 -0.0490 3 FE1 1s 0.2512 0.1614 0.0244 0.0011 0.0441 -0.0136 -0.0334 -0.1038 0.0153 -0.0682 4 FE1 1s -1.3725 -1.2164 -0.1470 0.0211 -0.9750 -0.1080 0.2934 0.9136 -0.0012 0.1945 5 FE1 1s 2.9364 4.0227 0.4366 0.0113 -1.0536 -0.0411 0.0299 1.9007 0.2180 1.5808 6 FE1 1s -0.1039 -0.0555 0.0071 -0.0134 0.1525 -0.1289 -0.0172 -0.1723 -0.0321 0.1376 7 FE1 2px -0.0032 0.0123 0.0008 0.0030 0.0014 -0.0007 0.0054 -0.0016 -0.0001 0.0046 8 FE1 2px -0.0243 0.0927 0.0061 0.0224 0.0105 -0.0056 0.0409 -0.0121 -0.0005 0.0351 9 FE1 2px 0.0002 -0.0445 -0.0007 -0.0100 -0.0017 -0.0096 -0.0251 0.0117 0.0062 -0.0291 10 FE1 2px 0.1492 -0.1097 -0.2081 0.1228 -0.1082 0.2939 -0.1878 -0.0933 0.1237 -0.0310 11 FE1 2px 0.1380 -0.4366 0.1350 0.0073 0.0617 -0.2305 0.2110 0.1141 -0.2441 0.0504 12 FE1 2pz -0.0154 -0.0120 -0.0021 -0.0001 -0.0010 0.0038 0.0019 0.0037 -0.0022 0.0013 13 FE1 2pz -0.1156 -0.0904 -0.0157 -0.0010 -0.0073 0.0293 0.0140 0.0277 -0.0169 0.0100 14 FE1 2pz -0.0065 0.0230 0.0058 0.0019 -0.0135 -0.0081 0.0064 0.0501 0.0087 0.0319 15 FE1 2pz 0.8088 0.5173 0.0702 -0.0353 0.7844 -0.1372 -0.3214 -1.3965 0.0391 -0.6313 16 FE1 2pz 0.1715 -0.2328 -0.0350 0.0234 0.0759 0.1986 -0.0516 -0.2572 -0.0740 -0.3101 17 FE1 3d0 -0.2029 -0.0299 -0.0037 -0.0067 0.0164 -0.0745 -0.0763 -0.3546 -0.0020 -0.1545 18 FE1 3d0 0.3252 0.0587 0.0079 0.0174 -0.1372 0.1482 0.1883 0.8738 0.0058 0.3900 19 FE1 3d0 -1.5094 -1.0873 -0.1631 0.0176 0.1954 0.3648 -0.0507 -0.4453 -0.2069 -0.3234 20 FE1 3d1+ -0.0469 0.0250 -0.3045 -0.0788 -0.1029 0.2783 -0.0588 -0.0549 -0.1330 -0.0044 21 FE1 3d1+ 0.0597 0.0612 0.6268 0.1330 0.2318 -0.6233 0.0909 0.1258 0.3083 -0.0339 22 FE1 3d1+ -0.0550 -0.4216 -0.7722 -0.2962 0.0302 -0.0585 0.2541 0.0506 0.0531 -0.2998 23 FE1 3d2+ -0.0382 0.1138 -0.4078 -0.2332 0.0924 -0.2357 0.0418 0.0622 0.1348 -0.0761 24 FE1 3d2+ 0.0990 -0.2992 0.8556 0.5283 -0.2061 0.5232 -0.0730 -0.1334 -0.3411 0.2301 25 FE1 3d2+ -0.2193 0.2220 -1.1465 -0.6734 0.1247 -0.2871 0.1299 0.0664 0.5138 -0.6251 26 FE1 4f0 -0.0035 -0.0018 -0.0003 0.0001 -0.0025 0.0007 0.0017 0.0065 -0.0001 0.0023 27 FE1 4f1+ -0.0011 0.0007 -0.0008 0.0013 0.0005 -0.0013 0.0003 0.0000 -0.0003 -0.0005 28 FE1 4f2+ -0.0004 0.0014 -0.0018 0.0008 -0.0008 0.0025 0.0014 -0.0011 -0.0014 0.0012 29 FE1 4f3+ 0.0003 -0.0004 0.0002 0.0000 0.0003 -0.0012 -0.0004 -0.0030 0.0004 -0.0026 30 FE2 1s -0.0150 -0.0152 -0.0032 0.0010 -0.0092 0.0113 0.0138 0.0549 -0.0008 0.0202 31 FE2 1s -0.0321 -0.0281 -0.0083 0.0028 -0.0247 0.0334 0.0403 0.1627 0.0040 0.0458 32 FE2 1s -0.0668 -0.0874 -0.0084 0.0009 -0.0117 0.0139 0.0146 0.0448 -0.0319 0.0851 33 FE2 1s 1.0197 0.8203 0.1264 -0.0180 -0.4769 -0.6041 -0.1732 -0.6877 0.2441 -0.5259 34 FE2 1s -2.8098 -3.8228 -0.4457 0.0009 0.6031 -0.0627 -0.0956 -2.1535 -0.3497 -1.4619 35 FE2 1s 0.1103 0.0351 -0.0011 0.0101 0.0607 0.1848 0.0280 0.2348 0.0731 -0.1751 36 FE2 2px -0.0021 0.0070 -0.0062 0.0045 0.0000 0.0016 0.0069 -0.0011 -0.0043 0.0044 37 FE2 2px -0.0159 0.0531 -0.0478 0.0351 -0.0001 0.0121 0.0537 -0.0082 -0.0332 0.0344 38 FE2 2px 0.0123 -0.0401 0.0269 -0.0541 -0.0037 -0.0013 -0.0469 0.0025 0.0375 -0.0236 39 FE2 2px -0.0914 0.0555 0.0907 0.5172 -0.0195 0.0816 -0.0483 -0.0368 0.1458 -0.0277 40 FE2 2px 0.1761 -0.2105 0.1730 -0.2883 0.0154 -0.0838 -0.1781 0.1226 -0.4816 -0.0838 41 FE2 2pz -0.0097 -0.0056 -0.0006 0.0001 -0.0031 -0.0002 0.0004 0.0015 0.0002 -0.0006 42 FE2 2pz -0.0740 -0.0431 -0.0044 0.0007 -0.0242 -0.0018 0.0028 0.0117 0.0019 -0.0045 43 FE2 2pz 0.0456 0.0156 0.0019 0.0010 -0.0076 0.0125 0.0174 0.0721 -0.0074 0.0524 44 FE2 2pz 0.6587 0.4079 0.0557 -0.0253 0.0872 -0.5011 -0.3235 -1.4835 0.1145 -0.7997 45 FE2 2pz -0.3694 -0.5388 -0.0578 0.0020 0.1424 0.1173 0.0253 -0.0516 0.1615 -0.6413 46 FE2 3d0 -0.1426 -0.0105 -0.0075 0.0054 -0.1491 0.0136 0.0512 0.2179 -0.0120 0.1186 47 FE2 3d0 0.3157 -0.0019 0.0129 -0.0166 0.3469 -0.0825 -0.1525 -0.6837 0.0304 -0.3680 48 FE2 3d0 0.8083 1.3689 0.1489 -0.0072 -0.0100 -0.0862 -0.1073 -0.0433 -0.0823 0.6466 49 FE2 3d1+ 0.1618 -0.1789 0.0684 -0.3952 -0.0529 0.1137 -0.0133 -0.0398 0.0776 -0.0451 50 FE2 3d1+ -0.3353 0.3667 -0.1306 0.9694 0.1232 -0.2692 0.0196 0.1102 -0.2302 0.1180 51 FE2 3d1+ 0.3653 -0.6843 -0.2868 -0.2829 -0.0211 0.0612 0.5667 -0.1211 0.2962 -0.3380 52 FE2 3d2+ -0.2691 0.2702 0.2315 -0.2317 -0.0136 0.0254 -0.0931 0.0002 0.0452 0.0038 53 FE2 3d2+ 0.6390 -0.6987 -0.5365 0.5609 0.0378 -0.0698 0.2359 0.0094 -0.1639 -0.0136 54 FE2 3d2+ -0.8164 1.3898 0.4956 -0.1450 -0.0283 0.0559 -0.8478 0.0721 -0.0116 0.0818 55 FE2 4f0 -0.0001 -0.0017 -0.0004 0.0006 -0.0023 0.0014 0.0024 0.0083 -0.0001 0.0035 56 FE2 4f1+ 0.0000 -0.0008 -0.0016 -0.0037 -0.0009 0.0018 0.0004 -0.0007 -0.0017 -0.0027 57 FE2 4f2+ 0.0008 -0.0018 0.0016 -0.0034 0.0003 -0.0016 -0.0031 0.0010 0.0001 -0.0009 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0006 0.0013 0.0044 0.0005 0.0022 59 H1 1s 0.0265 -0.1184 -0.0932 0.2635 -0.7914 0.0887 -0.3186 -0.2233 0.6894 -0.2898 60 H1 1s 0.1197 -0.0687 0.3608 -0.7667 1.4939 -0.3722 0.6665 0.4748 -1.4711 0.6642 61 H23 1s 0.0478 0.1393 0.0728 -0.2416 -1.1533 -0.8992 0.3390 0.0776 -0.6236 0.1167 62 H23 1s -0.1605 0.1436 -0.3323 0.7325 1.9994 1.9498 -0.7230 -0.3073 1.2108 -0.1663 63 O1 1s -0.0044 -0.0150 -0.0335 0.1256 -0.0264 0.0621 -0.0159 -0.0293 0.0147 -0.0059 64 O1 1s 0.1033 -0.1047 0.0087 0.0339 -0.2127 -0.0163 -0.0596 -0.0786 0.2532 -0.0075 65 O1 2px -0.0304 0.0029 -0.0598 0.0255 0.2380 0.0398 0.0301 0.0838 -0.2853 0.0621 66 O1 2px -0.0388 -0.0144 -0.0977 0.3742 -0.2401 0.1525 0.0042 -0.1171 0.1121 -0.0074 67 O1 2px -0.1150 0.0716 -0.2662 0.7583 -0.9100 0.4524 -0.3893 -0.4426 0.9977 -0.2873 68 O1 2pz 0.0153 0.0006 -0.0928 0.0755 0.0146 -0.0720 0.0811 0.1191 0.0247 0.1856 69 O1 2pz 0.1229 0.1329 0.0150 0.1839 0.1403 -0.2139 -0.0599 -0.1800 0.0143 -0.4029 70 O1 2pz -1.5508 -0.8953 0.4667 0.1274 0.1010 0.2259 -0.3552 -0.5204 -0.2232 0.2731 71 O1 3d0 0.0032 -0.0179 0.0211 0.0100 0.0403 -0.0070 0.0203 0.0048 -0.0732 0.0294 72 O1 3d1+ 0.0175 0.0167 -0.0148 0.0499 0.0345 -0.0731 0.0117 -0.0180 0.0203 -0.0230 73 O1 3d2+ 0.0076 -0.0152 -0.0252 0.0532 -0.1111 0.0213 -0.0556 -0.0255 0.0852 -0.0393 74 O23 1s -0.0166 -0.0031 0.0337 -0.1245 0.0187 -0.0856 0.0150 0.0208 -0.0033 -0.0204 75 O23 1s 0.1525 0.1908 -0.0006 -0.0237 -0.3533 -0.2237 0.0532 -0.0101 -0.2682 -0.0112 76 O23 2px 0.0955 -0.0302 0.1357 0.1040 -0.1821 -0.1962 -0.0335 0.0239 -0.0317 -0.0371 77 O23 2px -0.0290 -0.0064 -0.1928 0.0269 0.1099 0.2425 -0.0133 -0.0208 -0.0990 0.0973 78 O23 2px -0.6624 1.3944 -0.6582 0.1548 0.5100 0.7885 -0.5017 -0.2107 1.0795 -0.4949 79 O23 2py -0.0889 0.0785 -0.1483 -0.0220 -0.3575 -0.2072 0.0370 -0.0194 -0.2331 -0.0497 80 O23 2py 0.1714 0.0117 0.0017 0.4104 0.2043 0.3807 0.0376 -0.0448 0.0430 0.1619 81 O23 2py 0.4840 -0.7386 0.0923 0.7570 0.9474 0.9920 -0.1483 -0.1000 0.5265 0.0745 82 O23 2pz -0.0331 -0.0011 0.0870 -0.0758 -0.0816 0.1203 -0.0151 0.2133 -0.0881 0.1974 83 O23 2pz 0.3080 0.1943 0.0288 -0.1833 0.0541 0.1469 -0.1296 -0.5800 0.1399 -0.4421 84 O23 2pz -2.5435 -3.7812 -1.0068 -0.1349 0.4586 -0.2230 0.5044 -0.8214 -0.2665 -0.9767 85 O23 3d2- -0.0011 0.0437 -0.0146 -0.0479 -0.1336 -0.1161 0.0471 0.0208 -0.0762 0.0174 86 O23 3d1- -0.0385 0.0036 0.0241 0.0595 0.0051 -0.0383 0.0243 0.0718 0.0071 0.0388 87 O23 3d0 -0.0458 0.0188 -0.0195 -0.0110 0.0581 0.0445 -0.0296 -0.0322 0.0640 -0.0241 88 O23 3d1+ 0.0102 -0.0287 -0.0817 -0.0006 0.0035 -0.0244 0.0240 0.0450 0.0101 0.0128 89 O23 3d2+ -0.0603 0.0394 -0.0719 0.0171 0.0802 0.0599 -0.0428 -0.0009 0.0246 -0.0137 90 N12 1s -0.0814 -0.0133 -0.0110 -0.0034 -0.0026 0.0119 -0.0011 0.0009 0.0046 -0.0039 91 N12 2px 0.2892 0.1206 0.1743 0.0816 0.1044 -0.2571 -0.2680 0.0325 0.0926 -0.1311 92 N12 2px -0.4323 -0.1518 0.2079 0.1124 0.0890 0.1074 0.1141 -0.1634 -0.1638 0.1355 93 N12 2py 0.5179 0.1256 -0.0636 -0.0833 0.0548 -0.0973 0.2134 -0.2151 -0.0935 0.1247 94 N12 2py -0.8417 -0.4247 -0.4152 -0.1571 0.2066 0.0352 -0.1188 -0.1417 0.2786 -0.4396 95 N12 2pz 0.2966 0.0582 0.1146 0.0255 -0.0816 -0.0743 -0.0252 0.3234 0.1179 -0.0318 96 N12 2pz -0.4970 -0.1003 0.0359 0.0137 -0.0205 -0.1129 -0.0184 -0.1417 0.0439 0.1526 97 N3 1s -0.0275 -0.0713 0.0027 0.0023 0.0068 -0.0190 0.0087 0.0101 -0.0022 0.0050 98 N3 2px -0.1363 -0.2699 -0.0940 -0.0242 -0.1171 0.2111 0.0948 0.0326 -0.2410 0.1273 99 N3 2px 0.2885 0.4519 -0.0972 -0.0824 0.0131 -0.2887 -0.0076 0.1529 0.3668 -0.1030 100 N3 2pz 0.2061 0.4330 -0.0658 0.0148 -0.1842 0.3995 -0.0389 -0.0837 -0.1860 0.0604 101 N3 2pz -0.3041 -0.7761 -0.0913 -0.0685 0.1235 -0.4519 0.1774 0.1519 0.0960 -0.0429 102 N45 1s 0.0138 0.0531 -0.0090 0.0172 0.0045 0.0010 0.0021 -0.0061 0.0184 -0.0049 103 N45 2px -0.0165 -0.1740 -0.0047 -0.0528 0.0061 -0.0622 -0.7209 0.4577 -0.5587 -0.6812 104 N45 2px 0.3361 0.0561 -0.0677 -0.0577 0.0006 0.1216 0.8484 -0.2576 0.6035 0.7205 105 N45 2py -0.1306 -0.1725 0.1859 -0.2259 -0.0772 0.2497 0.6960 0.1400 0.2930 -0.2647 106 N45 2py 0.0618 1.0156 0.1374 0.1224 0.0406 -0.0069 -0.7366 0.1446 -0.0996 0.4637 107 N45 2pz 0.0229 0.2593 -0.0108 0.2218 0.0240 0.2374 0.4581 0.4844 0.1310 -0.8270 108 N45 2pz -0.1321 -0.0507 0.0799 -0.0980 0.0524 -0.2250 -0.4733 -0.4475 -0.4063 1.0609 109 N6 1s 0.0257 -0.0098 0.0138 -0.0175 0.0016 -0.0009 -0.0079 0.0033 -0.0099 -0.0071 110 N6 2px 0.1312 -0.0254 0.1877 -0.2298 -0.0088 0.0020 0.1498 -0.1859 -0.2375 -0.2488 111 N6 2px -0.3781 0.0172 -0.0214 0.0807 -0.0389 0.0401 -0.1696 -0.0701 0.3387 0.1589 112 N6 2pz 0.1051 -0.0535 0.0262 -0.2196 0.0128 0.0674 -0.3547 0.3054 0.2795 0.2194 113 N6 2pz -0.1036 -0.0074 -0.0949 0.0943 0.0104 -0.0230 0.3603 -0.3420 -0.1157 -0.0878 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2769 1.2968 1.3204 1.3262 1.3817 1.4158 1.4450 1.4590 1.6344 2.1107 1 FE1 1s -0.0312 0.0034 0.0022 -0.0042 -0.0069 -0.0001 -0.0030 -0.0008 0.0237 0.0337 2 FE1 1s -0.0796 0.0052 -0.0053 0.0080 -0.0257 -0.0039 -0.0375 -0.0046 0.0189 0.1417 3 FE1 1s -0.0740 0.0246 0.0565 -0.0991 0.0212 0.0194 0.1531 0.0119 0.2808 -0.1538 4 FE1 1s 0.1340 -0.1020 -0.3330 0.5516 -0.0484 -0.0611 -0.8383 -0.0579 -1.7765 0.5859 5 FE1 1s 2.2459 -0.3264 -0.0403 0.3476 0.5637 0.2386 4.7382 0.4407 0.4084 3.4844 6 FE1 1s 0.2384 -0.0444 -0.1491 0.2273 0.0615 0.0088 0.1855 0.0148 0.1166 0.3891 7 FE1 2px -0.0003 -0.0002 -0.0072 -0.0026 0.0082 0.0373 -0.0044 -0.0043 0.0001 0.0004 8 FE1 2px -0.0026 -0.0015 -0.0548 -0.0199 0.0624 0.2871 -0.0341 -0.0322 0.0011 0.0034 9 FE1 2px 0.0022 -0.0174 0.0697 0.0243 -0.0377 -0.2483 0.0328 -0.0208 -0.0010 -0.0042 10 FE1 2px 0.1028 0.1021 -0.3202 -0.0920 -0.0652 0.5521 -0.1441 1.1385 0.0146 0.0065 11 FE1 2px -0.1632 0.4042 0.1984 0.0809 -0.2562 0.1018 -0.0115 -0.1993 -0.0134 -0.0048 12 FE1 2pz -0.0009 -0.0002 0.0016 -0.0026 -0.0042 0.0017 0.0161 0.0003 0.0174 0.0106 13 FE1 2pz -0.0074 -0.0011 0.0123 -0.0204 -0.0320 0.0128 0.1243 0.0026 0.1350 0.0837 14 FE1 2pz 0.0577 -0.0084 -0.0219 0.0381 0.0294 -0.0093 -0.0762 0.0001 -0.2035 -0.0683 15 FE1 2pz -0.7756 0.1516 0.1850 -0.3705 -0.0107 0.0522 0.3166 0.0138 1.1431 -0.9464 16 FE1 2pz -0.4700 0.1288 0.3828 -0.6199 -0.1665 -0.0528 -0.9098 -0.0780 -0.2070 -1.1492 17 FE1 3d0 -0.2138 0.0358 0.0498 -0.0858 -0.0309 -0.0172 -0.2126 -0.0175 0.0888 -0.0307 18 FE1 3d0 0.5352 -0.0926 -0.1194 0.2119 0.0716 0.0416 0.5469 0.0448 -0.1833 0.1766 19 FE1 3d0 -0.5796 0.1519 0.4683 -0.7560 -0.2775 -0.0289 -0.8681 -0.0878 -1.0214 0.1774 20 FE1 3d1+ 0.0197 0.2098 -0.1589 -0.0349 0.2304 0.0513 -0.0220 -0.0206 0.0039 -0.0003 21 FE1 3d1+ -0.0216 -0.5194 0.4652 0.1523 -0.4559 -0.4446 0.0988 -0.0694 -0.0082 0.0006 22 FE1 3d1+ 0.2858 0.6622 0.1375 -0.1008 0.3628 0.0162 -0.0294 -0.7078 -0.0086 -0.0113 23 FE1 3d2+ 0.0718 -0.0433 0.0083 -0.0653 -0.1431 -0.0149 0.0101 -0.0485 -0.0035 -0.0002 24 FE1 3d2+ -0.2066 0.1419 -0.0471 0.1333 0.2953 0.2567 -0.0562 0.2106 0.0080 0.0005 25 FE1 3d2+ 0.6229 0.6307 0.4105 0.0998 -0.1465 -0.3170 -0.0082 0.3072 -0.0007 -0.0035 26 FE1 4f0 0.0031 -0.0001 -0.0005 0.0004 0.0001 0.0016 0.0134 0.0006 0.0079 0.0084 27 FE1 4f1+ -0.0005 0.0004 0.0036 0.0033 -0.0030 -0.0125 0.0014 0.0030 0.0001 -0.0001 28 FE1 4f2+ -0.0008 -0.0004 0.0032 0.0025 0.0020 0.0120 -0.0021 0.0089 0.0003 0.0000 29 FE1 4f3+ -0.0034 0.0000 -0.0002 -0.0006 0.0010 0.0011 0.0090 0.0006 0.0066 0.0041 30 FE2 1s 0.0271 -0.0061 -0.0103 0.0169 -0.0024 -0.0008 -0.0061 -0.0017 0.0366 0.1702 31 FE2 1s 0.0630 -0.0164 -0.0337 0.0534 -0.0030 0.0007 0.0029 -0.0031 0.0785 0.6679 32 FE2 1s 0.1072 -0.0132 0.0060 -0.0006 -0.0236 -0.0179 -0.1205 -0.0120 0.2023 -0.5178 33 FE2 1s -0.6341 0.0658 -0.1854 0.2460 0.2641 0.0901 0.6849 0.0914 -1.4674 -0.0142 34 FE2 1s -2.0680 0.3610 0.3073 -0.7499 -0.6357 -0.2467 -4.6825 -0.4466 -0.2461 -4.0159 35 FE2 1s -0.2771 0.0373 0.0853 -0.1358 -0.0376 -0.0079 -0.1967 -0.0137 0.0477 -0.2822 36 FE2 2px -0.0037 -0.0049 -0.0072 -0.0050 0.0055 0.0461 -0.0054 -0.0074 0.0007 -0.0012 37 FE2 2px -0.0285 -0.0380 -0.0557 -0.0392 0.0430 0.3600 -0.0422 -0.0586 0.0052 -0.0097 38 FE2 2px 0.0230 0.0473 0.0686 0.0503 -0.0428 -0.3507 0.0383 0.1153 -0.0047 0.0118 39 FE2 2px 0.1003 -0.1648 -0.1656 -0.1367 0.1011 0.4041 0.0361 -1.2682 -0.0133 -0.0081 40 FE2 2px -0.1120 -0.0954 0.0782 0.0878 0.1381 0.1819 -0.0423 0.1077 0.0085 -0.0082 41 FE2 2pz -0.0009 0.0002 0.0002 -0.0006 0.0015 0.0022 0.0207 0.0018 -0.0266 -0.1251 42 FE2 2pz -0.0073 0.0014 0.0018 -0.0045 0.0120 0.0176 0.1627 0.0140 -0.2096 -1.0055 43 FE2 2pz 0.0692 -0.0115 -0.0116 0.0230 -0.0120 -0.0160 -0.1334 -0.0129 0.2988 1.2689 44 FE2 2pz -0.9514 0.1651 0.0654 -0.2020 0.1249 0.0634 0.2488 0.0379 -1.0740 -1.6522 45 FE2 2pz -0.9267 0.1023 -0.0189 -0.0372 -0.0817 -0.0366 -0.9608 -0.0803 0.0181 -1.0344 46 FE2 3d0 0.1576 -0.0225 -0.0151 0.0309 0.0083 0.0130 0.1689 0.0108 0.0569 0.0140 47 FE2 3d0 -0.4886 0.0736 0.0506 -0.1022 -0.0245 -0.0350 -0.5000 -0.0326 -0.1217 -0.0813 48 FE2 3d0 0.9951 -0.1056 0.0582 -0.0030 0.1260 -0.0058 0.8801 0.0812 -0.8919 -0.1336 49 FE2 3d1+ 0.0597 0.0231 0.0476 0.0384 0.0128 -0.0392 0.0047 0.0091 -0.0002 0.0002 50 FE2 3d1+ -0.1567 -0.1275 -0.2080 -0.1617 -0.0048 0.3613 -0.0276 -0.2359 0.0007 -0.0011 51 FE2 3d1+ 0.3003 0.3416 -0.0486 -0.1963 0.1928 -0.0443 -0.0305 -0.7092 -0.0170 -0.0179 52 FE2 3d2+ 0.0209 -0.0370 -0.0375 -0.0081 -0.0588 -0.0125 0.0095 0.0400 -0.0010 0.0022 53 FE2 3d2+ -0.0703 0.0697 0.0752 -0.0092 0.2021 0.2043 -0.0453 -0.2514 0.0011 -0.0079 54 FE2 3d2+ -0.0268 -0.5888 0.2876 0.4079 -0.3357 -0.4137 0.1944 -0.1683 0.0113 0.0175 55 FE2 4f0 0.0047 -0.0004 -0.0004 0.0007 0.0014 0.0016 0.0164 0.0012 -0.0102 -0.0003 56 FE2 4f1+ 0.0012 0.0024 0.0035 0.0029 0.0017 -0.0146 0.0012 0.0030 0.0000 -0.0002 57 FE2 4f2+ 0.0011 0.0015 -0.0046 -0.0029 -0.0036 -0.0116 0.0005 0.0148 0.0001 0.0005 58 FE2 4f3+ 0.0023 -0.0004 -0.0013 0.0024 -0.0008 -0.0014 -0.0111 -0.0008 0.0083 0.0102 59 H1 1s 0.2659 -0.2128 0.0580 0.1024 -0.1712 -0.2417 0.0329 0.0530 0.2929 -0.0434 60 H1 1s -0.6082 0.4969 0.3470 -0.1768 0.3190 -0.6902 0.0864 0.0363 1.0477 -0.1369 61 H23 1s -0.4904 0.2378 -0.1246 -0.0220 0.1986 0.2529 -0.0838 -0.0622 0.5869 -0.0895 62 H23 1s 1.2234 -0.5269 0.0467 -0.4009 -0.6011 0.6581 0.1261 -0.0660 2.0862 -0.2539 63 O1 1s 0.0043 0.0084 -0.1208 -0.0420 0.0457 0.0607 -0.0448 0.0087 -0.2861 0.2653 64 O1 1s 0.0686 -0.1219 -0.0051 -0.0647 -0.0326 0.1793 -0.0663 -0.0080 -0.1944 0.4805 65 O1 2px -0.0538 0.1823 0.1115 0.0301 0.0883 -0.7137 0.0921 0.0938 0.5293 -0.0727 66 O1 2px -0.0209 -0.1115 -0.4890 -0.1294 0.0886 1.5535 -0.2209 -0.2088 -1.6258 0.1229 67 O1 2px 0.4891 -0.3553 -0.2740 -0.0715 -0.0966 0.1194 -0.0163 0.0340 -0.7894 0.0562 68 O1 2pz 0.1380 0.0793 -0.0593 0.1014 -0.2142 0.0417 -0.5771 0.7489 0.0093 -0.0486 69 O1 2pz -0.3469 -0.2894 0.2144 -0.2596 0.2424 -0.0908 1.0022 -1.4838 -0.0190 0.0297 70 O1 2pz -0.6679 -0.0955 -0.1589 0.2156 -0.4686 0.0081 -1.4969 0.3528 -0.0472 -0.4152 71 O1 3d0 -0.0361 0.0283 0.0123 -0.0053 0.0331 0.0545 -0.0200 -0.0092 -0.0070 0.2338 72 O1 3d1+ -0.0259 -0.0293 0.0259 -0.0148 -0.0266 -0.0155 0.0546 -0.1188 0.0042 0.1404 73 O1 3d2+ 0.0394 -0.0131 0.0180 0.0244 -0.0071 -0.0730 0.0099 0.0125 0.0571 0.1095 74 O23 1s -0.0304 -0.0060 0.0972 0.0851 -0.0107 -0.0626 -0.0515 -0.0076 -0.5648 0.5247 75 O23 1s -0.0847 0.1399 0.0426 0.0155 0.0576 -0.1809 -0.0806 0.0007 -0.3710 0.9473 76 O23 2px -0.0559 0.0875 -0.9437 -0.5326 -0.0674 -0.6336 0.0282 0.0390 -0.5318 0.0721 77 O23 2px 0.0374 -0.0084 1.3841 0.7363 0.1810 1.0730 -0.0562 -0.0781 1.6359 -0.1224 78 O23 2px 0.8806 -0.3598 -0.4186 -0.0801 -0.5065 -0.8154 0.2277 0.1433 0.7907 -0.0266 79 O23 2py -0.1866 0.1680 0.5719 0.5002 0.2492 -0.4569 -0.0026 0.1039 -0.9027 0.1252 80 O23 2py 0.1950 -0.1225 -1.1299 -0.9515 -0.2547 1.1724 -0.0524 -0.2503 2.7994 -0.2144 81 O23 2py 0.2214 -0.2396 -0.0723 -0.0467 0.0817 0.5963 -0.0292 -0.0574 1.3671 -0.0854 82 O23 2pz 0.3285 -0.1881 -0.0688 0.1921 0.0837 -0.2455 -0.9754 -0.8661 0.0071 -0.0989 83 O23 2pz -0.7250 0.5205 0.0994 -0.3859 -0.0260 0.4392 1.6440 1.6931 -0.0058 0.0709 84 O23 2pz -0.4441 0.2491 0.0528 -0.2518 -0.1649 -0.2807 -3.1518 -0.8044 -0.1215 -0.8645 85 O23 3d2- -0.0536 0.0271 -0.0792 -0.0467 0.0084 0.0679 -0.0137 -0.0206 0.0957 0.1842 86 O23 3d1- 0.0353 -0.0485 0.0179 0.0170 -0.0361 -0.0293 -0.0600 -0.1312 -0.0174 -0.2410 87 O23 3d0 0.0417 -0.0256 0.0049 -0.0205 -0.0388 -0.0580 -0.0098 0.0068 -0.0168 0.4687 88 O23 3d1+ 0.0298 -0.0070 0.0027 -0.0030 -0.0358 -0.0187 -0.0349 -0.0319 -0.0101 -0.1295 89 O23 3d2+ 0.0344 0.0157 -0.0820 -0.0549 -0.0044 -0.0330 0.0027 -0.0071 -0.0558 -0.1135 90 N12 1s 0.0083 -0.0109 -0.0012 0.0195 0.0122 -0.0105 0.0018 0.0081 -0.0112 0.0004 91 N12 2px 0.2017 0.9647 -0.1454 0.4110 -0.4870 0.1275 0.0526 -0.2503 0.0595 -0.0084 92 N12 2px -0.4292 -1.1319 0.0364 -0.4499 0.4726 -0.2079 -0.1172 0.0444 -0.1773 -0.0293 93 N12 2py -0.1869 -0.6522 -0.3192 0.3582 -0.0837 -0.0612 0.0498 0.0640 0.1160 -0.0134 94 N12 2py 0.1329 0.6297 0.4982 -0.3003 -0.0222 -0.0218 -0.2285 0.1415 -0.3239 -0.0567 95 N12 2pz 0.0424 0.1288 0.5860 -0.9526 0.0981 0.0006 -0.1946 0.0224 -0.0355 -0.0084 96 N12 2pz 0.1200 -0.3807 -0.8431 1.1897 -0.1363 -0.0562 0.0151 0.1712 0.2916 -0.0870 97 N3 1s -0.0033 0.0085 -0.0132 0.0002 -0.0025 0.0120 -0.0007 -0.0070 -0.0047 0.0000 98 N3 2px -0.1989 -0.0439 0.0942 -0.1117 -0.7276 -0.0032 0.0592 -0.1095 -0.0955 0.0108 99 N3 2px 0.3600 -0.1261 0.0425 0.1546 0.5380 -0.1227 0.0656 0.2008 0.2072 0.0294 100 N3 2pz -0.0824 -0.0162 0.1051 -0.0617 -0.2387 -0.0378 -0.0112 -0.0261 -0.0101 -0.0016 101 N3 2pz 0.1485 0.1836 -0.1615 0.3070 0.3406 0.0535 -0.0798 -0.1848 0.1393 -0.0524 102 N45 1s -0.0095 0.0020 0.0094 0.0090 -0.0008 -0.0128 0.0041 -0.0025 -0.0117 0.0026 103 N45 2px 0.0564 -0.3358 -0.0477 0.0656 -0.0571 0.1215 -0.0362 0.1281 0.0669 0.0660 104 N45 2px 0.1244 0.5557 -0.0803 -0.1458 0.1275 -0.1428 0.0967 0.0717 -0.1706 0.0970 105 N45 2py -0.1694 0.1776 -0.1094 0.0143 0.0093 -0.0140 -0.0381 -0.0382 0.1067 0.1143 106 N45 2py 0.4116 -0.4072 0.2498 0.2203 -0.0690 -0.1364 0.2981 -0.0915 -0.2705 0.1803 107 N45 2pz -0.3509 0.0204 -0.0748 0.1665 -0.0211 -0.0188 -0.1367 0.0137 0.0099 -0.0891 108 N45 2pz 0.6602 -0.1245 0.1601 -0.0912 -0.0195 0.0193 -0.0239 0.1626 -0.2359 0.0531 109 N6 1s -0.0088 -0.0016 -0.0101 -0.0057 0.0036 0.0122 -0.0019 0.0034 -0.0051 0.0007 110 N6 2px 0.3573 -0.0301 -0.0264 -0.0796 -0.0287 0.0383 -0.0005 0.0351 -0.0649 -0.0684 111 N6 2px -0.4209 0.0171 0.1171 0.1200 -0.0394 -0.1622 -0.0652 -0.0810 0.1587 -0.0907 112 N6 2pz -0.5489 0.0167 -0.0836 0.0644 0.0585 0.0165 -0.0563 -0.0153 0.0082 -0.0434 113 N6 2pz 0.7937 0.0230 0.0262 -0.1480 -0.0650 -0.0858 -0.0181 -0.1916 -0.1320 0.0211 Orbital 81 82 83 Energy 2.1955 2.2432 2.2483 1 FE1 1s 0.0003 -0.0015 -0.1224 2 FE1 1s 0.0013 -0.0053 -0.4383 3 FE1 1s -0.0014 0.0028 0.2011 4 FE1 1s -0.0100 0.0155 0.9818 5 FE1 1s 0.1017 0.0050 3.8239 6 FE1 1s 0.0054 0.0017 0.3589 7 FE1 2px -0.0422 0.0108 -0.0005 8 FE1 2px -0.3350 0.0850 -0.0039 9 FE1 2px 0.4152 -0.0967 0.0047 10 FE1 2px -1.0214 -0.0877 -0.0078 11 FE1 2px -0.2943 -0.0205 -0.0017 12 FE1 2pz 0.0008 -0.0013 -0.1038 13 FE1 2pz 0.0066 -0.0105 -0.8245 14 FE1 2pz -0.0068 0.0128 1.0329 15 FE1 2pz -0.0006 -0.0218 -1.9772 16 FE1 2pz -0.0205 -0.0048 -1.1250 17 FE1 3d0 -0.0013 0.0005 -0.0002 18 FE1 3d0 0.0052 -0.0010 0.0792 19 FE1 3d0 -0.0184 0.0107 0.4253 20 FE1 3d1+ -0.0544 0.0430 -0.0011 21 FE1 3d1+ 0.2575 -0.0644 0.0047 22 FE1 3d1+ 0.3086 0.2120 -0.0056 23 FE1 3d2+ 0.0229 0.0103 0.0000 24 FE1 3d2+ -0.1162 -0.0606 0.0003 25 FE1 3d2+ -0.1666 -0.1206 -0.0028 26 FE1 4f0 0.0002 0.0000 -0.0050 27 FE1 4f1+ 0.0116 0.0045 -0.0003 28 FE1 4f2+ -0.0113 -0.0097 -0.0002 29 FE1 4f3+ 0.0000 -0.0002 -0.0151 30 FE2 1s 0.0002 0.0009 0.0658 31 FE2 1s 0.0010 0.0034 0.2541 32 FE2 1s -0.0019 -0.0019 -0.1717 33 FE2 1s 0.0111 -0.0075 -0.3883 34 FE2 1s -0.0994 -0.0075 -3.8402 35 FE2 1s -0.0060 -0.0020 -0.4173 36 FE2 2px 0.1252 0.0060 0.0008 37 FE2 2px 1.0107 0.0483 0.0068 38 FE2 2px -1.2764 -0.0533 -0.0089 39 FE2 2px 1.3231 -0.1044 0.0134 40 FE2 2px 0.4009 -0.0438 0.0027 41 FE2 2pz -0.0010 -0.0001 -0.0388 42 FE2 2pz -0.0082 -0.0009 -0.3134 43 FE2 2pz 0.0102 0.0017 0.4311 44 FE2 2pz -0.0026 -0.0182 -1.5252 45 FE2 2pz -0.0238 -0.0047 -1.2663 46 FE2 3d0 0.0012 -0.0001 0.0311 47 FE2 3d0 -0.0046 -0.0006 -0.1769 48 FE2 3d0 0.0439 -0.0210 -0.3620 49 FE2 3d1+ -0.0142 -0.0301 0.0003 50 FE2 3d1+ 0.0370 0.0348 0.0001 51 FE2 3d1+ 0.3775 -0.1588 -0.0013 52 FE2 3d2+ -0.0508 0.0147 0.0001 53 FE2 3d2+ 0.1210 -0.0691 -0.0008 54 FE2 3d2+ 0.5276 -0.1599 0.0160 55 FE2 4f0 -0.0001 -0.0001 0.0084 56 FE2 4f1+ -0.0021 0.0062 -0.0003 57 FE2 4f2+ -0.0112 0.0124 -0.0001 58 FE2 4f3+ -0.0002 0.0001 0.0012 59 H1 1s 0.1065 0.0006 0.0239 60 H1 1s 0.2341 -0.2535 -0.0308 61 H23 1s -0.1150 0.0042 0.0444 62 H23 1s -0.2410 0.2540 -0.0825 63 O1 1s -0.1424 0.7668 -0.1542 64 O1 1s -0.3755 1.1536 -0.2753 65 O1 2px 0.1568 0.0487 0.0079 66 O1 2px -0.3987 -0.0375 0.0339 67 O1 2px -0.2292 0.2190 0.1083 68 O1 2pz -0.0163 -0.0061 -0.0142 69 O1 2pz 0.3031 0.0031 -0.0664 70 O1 2pz 0.6629 -0.0360 -0.2636 71 O1 3d0 -0.1685 -0.3967 -0.2607 72 O1 3d1+ -0.2378 0.0268 0.2740 73 O1 3d2+ -0.0504 -0.2894 -0.1450 74 O23 1s 0.1483 -0.7717 -0.2665 75 O23 1s 0.3861 -1.1620 -0.4831 76 O23 2px 0.0768 0.0074 -0.0066 77 O23 2px -0.1918 0.0640 -0.0408 78 O23 2px -0.1022 -0.0389 -0.1130 79 O23 2py 0.1458 0.0480 -0.0113 80 O23 2py -0.3765 -0.0688 -0.0699 81 O23 2py -0.2159 0.2735 -0.2077 82 O23 2pz 0.0150 0.0066 -0.0287 83 O23 2pz -0.3023 -0.0065 -0.1389 84 O23 2pz -0.7546 0.0598 -0.5675 85 O23 3d2- 0.1410 -0.2040 -0.2555 86 O23 3d1- 0.0766 -0.0133 -0.4773 87 O23 3d0 0.1813 0.3825 -0.5332 88 O23 3d1+ -0.6037 0.0553 -0.2785 89 O23 3d2+ 0.1312 -0.9164 0.1614 90 N12 1s 0.0013 0.0006 -0.0018 91 N12 2px 0.0350 0.0176 -0.0576 92 N12 2px -0.0173 -0.0071 -0.0400 93 N12 2py -0.0190 0.0008 -0.1003 94 N12 2py 0.0054 -0.0226 -0.0708 95 N12 2pz 0.0009 0.0184 -0.0563 96 N12 2pz -0.0480 -0.0756 0.0072 97 N3 1s -0.0011 -0.0004 -0.0013 98 N3 2px 0.0003 0.0111 0.0647 99 N3 2px 0.0060 -0.0253 0.0370 100 N3 2pz 0.0004 -0.0198 -0.0279 101 N3 2pz 0.0454 0.0762 0.0000 102 N45 1s -0.0003 0.0013 0.0028 103 N45 2px 0.0116 0.0164 0.0338 104 N45 2px -0.2396 0.0137 0.0521 105 N45 2py 0.0448 0.0063 0.0591 106 N45 2py 0.1647 -0.0408 0.1037 107 N45 2pz -0.0421 -0.0183 -0.0425 108 N45 2pz -0.0121 0.0516 -0.0543 109 N6 1s 0.0010 -0.0014 0.0011 110 N6 2px 0.0457 0.0117 -0.0347 111 N6 2px -0.0013 -0.0220 -0.0523 112 N6 2pz 0.0375 0.0194 -0.0202 113 N6 2pz 0.0367 -0.0629 -0.0289 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2833 -2.9741 -1.5363 -0.9144 -0.8409 -0.7875 -0.7705 -0.7340 -0.7154 -0.8932 1 FE1 2py -0.0001 0.1108 -0.0046 0.0057 -0.0017 -0.0095 -0.0025 0.0055 -0.0001 0.0001 2 FE1 2py -0.0006 0.7330 -0.0322 0.0404 -0.0119 -0.0676 -0.0180 0.0389 -0.0006 0.0010 3 FE1 2py 0.0000 0.3970 -0.0114 0.0175 -0.0107 -0.0314 -0.0166 0.0477 -0.0002 -0.0013 4 FE1 2py -0.0040 0.0064 0.0162 -0.0054 0.0475 0.0871 -0.0284 -0.0056 0.0024 -0.0076 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0117 -0.0369 0.0492 0.1225 -0.2346 0.0006 0.0133 6 FE1 3d2- -0.0002 0.0005 -0.0088 0.0143 0.0043 -0.0303 0.0507 -0.0181 -0.0012 -0.8184 7 FE1 3d2- -0.0001 0.0007 -0.0063 0.0030 0.0029 -0.0136 0.0473 -0.0296 -0.0008 -0.2514 8 FE1 3d2- 0.0036 -0.0006 -0.0056 0.0315 0.0718 -0.0061 -0.0190 -0.0829 0.0002 0.0032 9 FE1 3d1- 0.0000 0.0002 -0.0132 0.0407 -0.0061 -0.0317 0.0207 -0.0485 -0.0003 0.3088 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0185 -0.0057 -0.0155 0.0249 -0.0659 -0.0003 0.1058 11 FE1 3d1- -0.0008 0.0001 0.0042 -0.0108 -0.0525 -0.0049 0.1389 -0.2041 -0.0017 0.0273 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0002 0.0011 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0046 0.0065 -0.0094 0.0082 -0.0013 0.0004 0.0002 -0.0007 16 FE2 2py -0.7497 -0.0009 -0.0326 0.0468 -0.0674 0.0591 -0.0091 0.0032 0.0014 -0.0053 17 FE2 2py -0.3819 -0.0005 -0.0079 0.0105 -0.0471 0.0178 0.0043 0.0091 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0323 -0.0665 0.0524 -0.1180 0.0656 -0.0554 -0.0131 0.0243 19 FE2 2py 0.0006 0.0000 -0.0012 0.0153 0.2619 -0.0374 -0.1089 0.0041 -0.0013 -0.0069 20 FE2 3d2- -0.0012 0.0002 -0.0140 0.0418 0.0651 0.0787 0.0168 0.0340 -0.0006 0.0059 21 FE2 3d2- 0.0001 -0.0001 -0.0108 0.0241 0.0618 0.0449 0.0047 0.0249 0.0002 -0.0004 22 FE2 3d2- -0.0044 -0.0008 -0.0016 0.0207 0.0747 0.0328 0.0443 -0.0869 -0.0051 0.0065 23 FE2 3d1- 0.0028 0.0001 0.0217 -0.0941 -0.0715 -0.0535 0.0543 0.0109 -0.0026 -0.0295 24 FE2 3d1- 0.0016 0.0005 0.0166 -0.0543 -0.0811 -0.0245 0.0457 0.0082 -0.0011 -0.0018 25 FE2 3d1- 0.0001 -0.0004 0.0069 -0.0495 -0.1848 -0.0150 0.1420 -0.0542 -0.0120 0.0230 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0010 0.0018 0.0017 0.0012 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0006 0.0006 -0.0003 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1607 -0.3185 0.0323 0.0168 -0.0648 -0.0403 0.0001 0.0035 30 H23 1s -0.0034 0.0008 -0.0169 -0.1376 -0.1293 -0.0057 -0.0536 0.1171 -0.0047 -0.0052 31 O1 2py -0.0005 0.0006 0.0039 -0.0645 0.1207 0.0770 0.3939 0.2130 0.3565 0.0484 32 O1 2py -0.0009 0.0012 0.0009 -0.0485 0.0881 0.0641 0.3213 0.1897 0.3012 0.0488 33 O1 2py -0.0006 -0.0003 0.0007 -0.0168 -0.1144 0.0006 0.0469 0.1720 0.0845 0.0037 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 -0.0001 0.0001 0.0017 0.0013 0.0038 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0017 -0.0019 -0.0014 36 O23 1s -0.0035 0.0059 0.6243 -0.0916 -0.0207 0.0226 -0.0526 0.0056 0.0029 -0.0130 37 O23 1s 0.0085 -0.0071 -0.7409 0.1445 -0.0689 -0.0487 0.1184 0.1301 -0.0090 0.0316 38 O23 2px 0.0027 -0.0031 0.0203 0.3963 -0.1310 -0.0999 -0.2603 -0.1504 0.6203 -0.0407 39 O23 2px 0.0007 -0.0026 0.0026 0.3253 -0.1248 -0.0871 -0.2115 -0.1126 0.5186 -0.0396 40 O23 2px 0.0001 -0.0002 0.0104 0.0647 -0.0171 -0.0101 -0.0470 -0.0602 0.1393 -0.0056 41 O23 2py 0.0036 -0.0042 0.0437 0.5595 0.0179 0.0076 0.3162 0.1603 -0.3601 0.0269 42 O23 2py 0.0002 -0.0021 0.0098 0.4667 -0.0422 0.0017 0.2585 0.1803 -0.3050 0.0302 43 O23 2py -0.0046 -0.0010 0.0211 0.0818 -0.2266 -0.0144 0.0166 0.2462 -0.0867 0.0006 44 O23 2pz -0.0041 -0.0050 0.0075 -0.0626 -0.0285 -0.7698 0.1955 -0.0709 -0.0114 0.0606 45 O23 2pz -0.0058 -0.0048 0.0091 -0.0410 0.0194 -0.6385 0.1191 -0.0242 -0.0067 0.0598 46 O23 2pz -0.0078 0.0012 0.0031 -0.0227 -0.2050 -0.0588 0.2534 -0.1930 -0.0029 0.0344 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0010 0.0011 -0.0013 -0.0001 -0.0044 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0011 -0.0033 0.0046 -0.0009 -0.0051 0.0024 0.0021 -0.0017 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0026 0.0046 0.0034 0.0045 -0.0002 -0.0022 50 O23 3d1+ -0.0013 -0.0014 0.0002 -0.0021 0.0039 -0.0014 -0.0007 0.0033 -0.0034 0.0006 51 O23 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-0.0136 0.0147 0.0005 0.0169 50 O23 3d1+ 0.0004 -0.0064 0.0002 0.0098 0.0000 -0.0103 -0.0103 0.0034 -0.0009 -0.0074 51 O23 3d2+ 0.0006 0.0056 0.0005 0.0075 0.0011 0.0126 -0.0063 -0.0066 0.0201 -0.0072 52 N12 1s 0.0207 0.0066 -0.0032 0.0031 0.0097 -0.0249 -0.0842 -0.0414 0.0088 0.0147 53 N12 2px 0.0131 -0.2261 -0.0624 0.1465 0.1583 0.0123 0.0254 0.0049 -0.0100 -0.0934 54 N12 2px -0.0063 -0.7146 0.0677 0.5058 0.7007 0.0266 0.4471 0.3424 0.0894 -1.4194 55 N12 2py -0.2515 0.1035 -0.0821 -0.2279 0.0355 -0.0309 -0.0399 0.0167 0.0028 0.0042 56 N12 2py -0.7691 0.3205 -0.1413 -0.9859 0.1567 -0.0494 0.4463 0.4244 -0.0213 -0.1465 57 N12 2pz 0.1029 -0.0165 0.1477 0.1253 -0.1563 0.0910 0.0230 -0.0129 -0.1078 0.0610 58 N12 2pz 0.2773 -0.0621 0.2493 0.5791 -0.7909 0.5427 0.8749 0.1622 -0.6599 0.8125 59 N3 2py -0.0700 -0.1755 0.0028 -0.0382 0.1320 0.1000 -0.0399 -0.0048 0.0225 0.0823 60 N3 2py -0.1815 -0.5342 -0.1535 -0.1188 0.4798 0.4851 -0.1518 -0.1198 -0.0336 1.1576 61 N45 1s 0.0165 0.0001 -0.0506 -0.0269 -0.0183 0.0716 0.0007 0.0230 -0.0171 -0.0067 62 N45 2px 0.0081 0.0786 0.0225 0.0334 0.1051 0.0314 0.0818 -0.0925 0.0238 0.0261 63 N45 2px -0.2286 0.2644 -0.0053 0.4224 0.2194 -0.0190 0.7957 -1.0904 0.4324 0.5073 64 N45 2py 0.0434 -0.0293 -0.0702 0.0063 -0.0385 -0.0705 -0.0195 0.0143 -0.0048 0.0216 65 N45 2py -0.0118 -0.1347 -0.1705 0.2677 -0.0990 -0.7437 0.0148 -0.0064 0.0522 0.2195 66 N45 2pz 0.0933 0.0143 -0.1969 0.0092 -0.0052 -0.0014 0.0365 0.0193 0.0829 0.0134 67 N45 2pz 0.3348 -0.0050 -1.2757 0.0449 -0.5337 0.6925 0.3513 -0.3383 0.4578 0.2640 68 N6 2py 0.0162 0.0563 -0.0368 0.0713 0.0320 0.0245 -0.0723 0.0798 -0.0023 -0.0166 69 N6 2py 0.1640 0.2718 -0.0199 0.2023 0.3461 0.0091 -0.6538 0.9140 -0.2853 -0.3439 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2696 0.3513 0.7133 0.7857 0.8499 0.9919 1.0915 1.1976 1.2157 1.2298 1 FE1 2py -0.0010 -0.0183 0.0046 0.0163 0.0107 -0.0021 0.0025 0.0046 0.0052 -0.0001 2 FE1 2py -0.0070 -0.1337 0.0342 0.1220 0.0802 -0.0157 0.0188 0.0350 0.0399 -0.0010 3 FE1 2py 0.0081 -0.1396 -0.0158 -0.0720 -0.0291 0.0102 -0.0074 -0.0161 -0.0324 0.0013 4 FE1 2py -0.9603 2.2662 0.3441 0.2794 -0.1453 -0.1706 0.1241 -0.4047 0.1511 -0.0146 5 FE1 2py 0.2766 1.2120 -0.3649 -0.5214 -0.3356 0.2246 -0.0080 0.3970 -0.2157 0.0184 6 FE1 3d2- 0.0463 0.0128 -0.0511 -0.0074 -0.0721 0.4453 0.2293 -0.1248 0.0835 -0.0100 7 FE1 3d2- 0.0437 0.0181 0.1134 0.1636 0.2268 -0.9468 -0.5193 0.2389 -0.1693 0.0202 8 FE1 3d2- -1.1119 -0.8248 0.2319 -0.1765 -0.3964 1.1952 0.6457 0.1169 -0.2302 0.0414 9 FE1 3d1- 0.0300 0.0114 -0.0305 -0.1979 0.0292 -0.2782 -0.0720 -0.2225 0.1492 -0.0221 10 FE1 3d1- 0.0128 0.0484 0.1053 0.5820 0.0556 0.5478 0.1189 0.4568 -0.3429 0.0475 11 FE1 3d1- 0.3293 -2.2598 -0.4335 -0.7670 -0.2581 -0.7126 -0.2517 -0.0024 0.2726 -0.0474 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0004 -0.0002 0.0001 -0.0001 0.0002 -0.0002 13 FE1 4f2- -0.0016 -0.0040 -0.0008 -0.0008 -0.0015 0.0015 -0.0008 0.0004 -0.0023 0.0002 14 FE1 4f1- 0.0001 -0.0029 0.0007 -0.0026 0.0011 -0.0004 0.0015 0.0015 -0.0012 0.0001 15 FE2 2py -0.0139 0.0130 -0.0192 0.0039 0.0068 -0.0066 0.0034 0.0059 0.0041 0.0003 16 FE2 2py -0.1034 0.0969 -0.1456 0.0299 0.0521 -0.0508 0.0260 0.0456 0.0316 0.0024 17 FE2 2py -0.0588 0.0640 0.0982 -0.0205 -0.0391 0.0300 -0.0453 -0.0497 -0.0193 -0.0025 18 FE2 2py 0.6761 -2.0475 -0.4101 -0.2055 0.0797 0.0950 0.5103 -0.1010 0.1001 -0.0148 19 FE2 2py 1.0607 -0.7679 0.6501 0.1445 -0.3352 0.1590 -0.2589 0.0666 -0.3214 0.0130 20 FE2 3d2- 0.0427 0.0204 0.0235 0.1640 -0.4114 -0.2086 0.2445 0.0792 0.0415 -0.0035 21 FE2 3d2- 0.0088 -0.0159 -0.1994 -0.3292 1.0152 0.4740 -0.5906 -0.2112 -0.0872 0.0075 22 FE2 3d2- -1.1266 -0.0274 0.1144 0.1763 -1.5183 -0.3454 0.2066 0.4144 0.6220 -0.0439 23 FE2 3d1- -0.0343 -0.0195 -0.2036 0.1433 -0.2442 0.0842 -0.3921 -0.1340 0.1057 -0.0099 24 FE2 3d1- -0.0335 0.0554 0.6584 -0.3687 0.4889 -0.1642 0.9530 0.3341 -0.2798 0.0279 25 FE2 3d1- 1.3893 -1.8369 -0.9959 0.2582 -0.6710 -0.2157 -0.2349 0.0822 0.6523 -0.0546 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0045 27 FE2 4f2- 0.0034 -0.0017 -0.0017 -0.0007 0.0018 -0.0014 0.0031 0.0014 0.0032 -0.0004 28 FE2 4f1- -0.0021 0.0023 0.0020 -0.0014 -0.0004 -0.0014 -0.0032 -0.0016 0.0015 -0.0003 29 H23 1s -0.0197 -0.0024 -0.1410 0.2457 0.1099 0.0743 -0.4771 1.2393 -0.5431 0.0531 30 H23 1s -1.0450 -0.3977 0.1746 -0.3567 0.2902 -0.5075 1.3471 -2.6746 1.3594 -0.1317 31 O1 2py -0.0161 -0.0067 -0.0832 0.1716 -0.0677 0.0993 0.0447 0.0083 -0.0402 -0.0439 32 O1 2py 0.0182 -0.0142 0.0832 -0.1765 0.0363 -0.0837 -0.0855 -0.0352 -0.0107 0.0703 33 O1 2py 0.1296 -0.0134 -0.1997 0.1117 0.9526 -0.4611 -0.1714 -0.3023 0.1301 -0.1924 34 O1 3d2- -0.0101 -0.0070 -0.0137 0.0334 -0.0435 0.0420 0.0054 0.0022 0.0094 -0.0037 35 O1 3d1- -0.0035 0.0085 -0.0211 -0.0046 -0.0285 -0.0460 -0.0167 0.0019 0.0031 -0.0171 36 O23 1s -0.1060 -0.0610 -0.0199 0.0251 0.0081 0.0424 -0.2197 0.1192 -0.0936 0.0081 37 O23 1s 1.7107 0.8147 -0.2712 0.3245 0.2129 -0.0374 -0.0712 0.3039 -0.1725 0.0089 38 O23 2px -0.0133 -0.0041 0.1205 -0.2099 0.0830 -0.1398 -0.0146 0.1224 -0.0943 -0.0956 39 O23 2px -0.0398 0.0604 -0.0181 0.0671 -0.0609 0.0133 0.3904 -0.1209 0.2347 0.1349 40 O23 2px -1.7431 -0.7268 0.2157 -0.1109 -0.7966 0.2071 0.8112 -0.6449 0.4732 -0.3536 41 O23 2py -0.0646 -0.0433 0.0417 -0.0207 -0.0037 -0.0384 0.0771 0.2065 -0.1820 0.0551 42 O23 2py -0.0329 0.0522 0.1322 -0.2329 -0.0266 -0.1477 0.4907 -0.2506 0.3057 -0.0960 43 O23 2py -2.7430 -1.0606 -0.0117 0.0184 0.5481 -0.5712 1.0689 -1.7643 1.1426 0.0702 44 O23 2pz -0.1076 0.2441 -0.0874 -0.0640 0.0346 0.1623 -0.1320 -0.1553 0.0365 -0.0077 45 O23 2pz -0.3160 0.8074 -0.0757 -0.0250 -0.0556 0.0350 -0.3046 -0.2515 0.2300 -0.0228 46 O23 2pz -0.3552 1.0314 -0.7789 -0.2470 -0.7710 -0.9573 -0.1790 0.2895 0.4031 -0.0375 47 O23 3d2- 0.0054 0.0044 -0.0357 0.0670 -0.0130 0.0470 -0.0811 0.1694 -0.0552 0.0113 48 O23 3d1- 0.0032 -0.0067 0.0250 0.0181 -0.0148 -0.0563 0.0686 0.0867 -0.0431 0.0217 49 O23 3d0 -0.0133 -0.0070 0.0080 -0.0229 0.0453 -0.0370 -0.0160 -0.0926 0.0466 -0.0037 50 O23 3d1+ 0.0056 -0.0139 0.0388 0.0157 0.0243 0.0206 0.0590 0.0485 -0.0317 -0.0253 51 O23 3d2+ -0.0147 -0.0092 0.0050 -0.0002 -0.0422 0.0209 0.0528 -0.0951 0.0420 0.0013 52 N12 1s 0.0377 0.0865 0.0384 0.1350 0.0705 -0.0186 -0.0052 -0.0296 0.0200 -0.0018 53 N12 2px 0.0509 0.0309 -0.1328 -0.4427 -0.2232 -0.0711 -0.0861 0.2510 0.0935 0.2767 54 N12 2px 0.1849 -0.0159 0.1106 0.4768 0.2432 -0.3823 -0.1340 -0.2514 0.0778 -0.1677 55 N12 2py 0.0170 0.0673 -0.1590 -0.5301 -0.3207 0.0522 -0.0210 0.2613 -0.2074 -0.1280 56 N12 2py -0.4674 -0.1448 0.4106 1.1462 0.4257 -0.2328 -0.0506 -0.1783 0.1600 0.0718 57 N12 2pz 0.0850 0.1035 -0.1960 -0.4949 -0.2226 0.1928 0.0332 0.1084 -0.2538 0.0086 58 N12 2pz -0.3947 0.5742 0.4016 0.9592 0.4477 0.0289 0.0401 -0.1905 0.1161 0.0084 59 N3 2py -0.0348 0.0141 0.0356 0.1156 0.0345 0.0803 0.0572 -0.0824 -0.1452 0.1303 60 N3 2py -0.3953 -0.0373 0.1120 0.1641 0.0048 0.2188 0.0954 0.1222 -0.0136 -0.0484 61 N45 1s 0.0862 -0.0490 -0.1430 0.0228 0.0483 -0.0232 0.0285 0.0016 0.0177 0.0000 62 N45 2px 0.0577 0.0235 0.4777 -0.1014 -0.0713 0.1929 -0.2483 0.3275 0.5879 -0.9791 63 N45 2px -0.0346 0.1809 -0.4999 -0.0297 0.5590 0.0392 0.1091 -0.4183 -0.5357 0.7581 64 N45 2py 0.0605 -0.0427 0.5608 -0.0925 -0.2084 0.2412 -0.3249 0.0452 0.0106 0.5277 65 N45 2py -0.5095 -0.1252 -1.2410 0.1152 0.4170 -0.0269 0.0782 -0.1557 0.1830 -0.4126 66 N45 2pz -0.1485 0.0264 -0.5359 0.0128 0.2241 -0.0515 0.3453 0.4852 0.5708 -0.0522 67 N45 2pz -0.0979 0.5813 1.1222 -0.1310 -0.1191 0.1405 -0.1553 -0.2868 -0.7410 0.0651 68 N6 2py -0.0142 -0.0317 -0.1301 0.0395 -0.0415 -0.0482 0.0427 -0.2185 -0.5922 -0.5324 69 N6 2py -0.2144 -0.1966 -0.1866 0.0828 -0.2751 -0.0475 -0.0499 0.2530 0.6190 0.3928 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2587 1.2663 1.2848 1.2971 1.3113 1.3228 1.3349 1.4174 1.4586 2.1953 1 FE1 2py 0.0008 -0.0002 -0.0072 -0.0014 -0.0005 0.0064 0.0051 0.0381 0.0057 -0.0415 2 FE1 2py 0.0063 -0.0018 -0.0552 -0.0110 -0.0040 0.0489 0.0387 0.2926 0.0432 -0.3295 3 FE1 2py 0.0014 0.0011 0.0553 0.0231 0.0060 -0.0651 -0.0141 -0.2553 0.0116 0.4087 4 FE1 2py -0.0559 0.0020 -0.1017 -0.0646 -0.0056 0.3029 -0.1404 0.5800 -1.1292 -1.0131 5 FE1 2py 0.0221 0.0202 0.0126 -0.3352 -0.0941 -0.2420 -0.1868 0.0821 0.1532 -0.2910 6 FE1 3d2- -0.0894 -0.0105 -0.2589 -0.0476 -0.0161 -0.0545 0.0647 0.0127 -0.0370 -0.0222 7 FE1 3d2- 0.1804 0.0234 0.6411 0.1592 0.0514 0.0967 -0.1451 -0.2569 0.1835 0.1136 8 FE1 3d2- 0.2048 -0.0631 -0.9745 0.4526 0.1818 0.3977 0.3659 0.3289 0.3555 0.1667 9 FE1 3d1- -0.2295 -0.0022 -0.2355 -0.2044 -0.0812 0.1006 0.0828 0.0465 0.0318 -0.0536 10 FE1 3d1- 0.4883 0.0031 0.5576 0.5145 0.1976 -0.3527 -0.1691 -0.4426 0.0469 0.2543 11 FE1 3d1- -0.3570 0.0307 0.3429 -0.6352 -0.2968 -0.1427 0.1655 -0.0090 0.6836 0.3137 12 FE1 4f3- -0.0001 0.0091 0.0001 -0.0007 0.0015 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0037 -0.0001 -0.0005 0.0046 -0.0014 -0.0120 0.0088 0.0107 14 FE1 4f1- 0.0007 -0.0001 0.0005 0.0006 0.0005 -0.0043 -0.0027 -0.0123 -0.0033 0.0114 15 FE2 2py -0.0002 0.0001 -0.0084 0.0019 0.0006 0.0068 0.0091 0.0457 0.0077 0.1251 16 FE2 2py -0.0017 0.0011 -0.0651 0.0152 0.0050 0.0531 0.0712 0.3569 0.0606 1.0100 17 FE2 2py 0.0102 -0.0008 0.0545 -0.0246 -0.0077 -0.0714 -0.0723 -0.3472 -0.1176 -1.2754 18 FE2 2py 0.0167 -0.0074 0.1013 0.1168 0.0339 0.2301 0.1110 0.4002 1.2908 1.3221 19 FE2 2py -0.3494 -0.0030 -0.2298 0.1066 0.0316 -0.1327 0.1260 0.1885 -0.0929 0.4019 20 FE2 3d2- -0.0309 -0.0010 -0.0261 -0.0405 -0.0221 -0.0457 0.0503 0.0106 0.0384 0.0526 21 FE2 3d2- 0.1138 0.0027 0.0938 0.0934 0.0593 0.0948 -0.1958 -0.1964 -0.2475 -0.1274 22 FE2 3d2- -0.1174 0.0033 0.0503 -0.6293 -0.3073 0.3595 0.3170 0.4150 -0.2124 -0.5051 23 FE2 3d1- -0.0093 0.0006 0.0438 -0.0086 -0.0017 -0.0635 -0.0226 -0.0429 -0.0101 -0.0137 24 FE2 3d1- -0.0047 -0.0014 -0.1379 0.0683 0.0190 0.2637 0.1198 0.3687 0.2424 0.0351 25 FE2 3d1- -0.1299 0.0125 0.4204 -0.3040 -0.1540 0.1168 0.0767 -0.0540 0.6782 0.3913 26 FE2 4f3- -0.0003 0.0091 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0010 -0.0001 -0.0020 0.0008 0.0002 -0.0060 0.0034 0.0112 0.0150 0.0112 28 FE2 4f1- -0.0035 0.0000 -0.0001 -0.0010 -0.0004 -0.0047 -0.0011 -0.0148 -0.0031 -0.0019 29 H23 1s -0.3201 0.0015 -0.8127 -0.4756 -0.1986 0.0564 0.4078 0.4035 0.0890 -0.1904 30 H23 1s 0.4846 -0.0025 1.5433 1.0564 0.4789 0.5871 -0.8930 1.2677 0.1377 -0.3988 31 O1 2py 0.0002 -0.5747 0.0444 -0.0678 0.0718 0.7706 -0.0431 -0.1662 0.0069 -0.0026 32 O1 2py 0.0058 0.7697 -0.0214 0.0645 -0.0940 -1.2236 0.0672 0.1662 -0.0292 0.0099 33 O1 2py -0.0159 -0.5436 0.3990 0.2359 -0.0060 0.2466 -0.4086 -0.5583 -0.0772 0.0026 34 O1 3d2- 0.0146 0.0092 0.0065 0.0209 -0.0018 -0.0738 -0.0018 -0.0042 -0.0089 -0.1066 35 O1 3d1- -0.0035 0.0031 0.0104 -0.0140 0.0062 0.0066 -0.0004 -0.0005 -0.0225 -0.3266 36 O23 1s 0.0392 0.0081 0.0738 0.0186 0.0076 -0.2038 -0.0231 -0.1147 0.0086 0.2500 37 O23 1s -0.2615 0.0119 -0.2657 -0.1790 -0.0544 -0.1054 -0.0213 -0.3292 -0.0135 0.6545 38 O23 2px -0.1534 -0.9955 -0.1220 -0.2084 0.0875 -0.7834 0.0792 -0.4726 -0.0948 0.1404 39 O23 2px 0.0139 1.3196 -0.1738 0.1466 -0.1343 1.4580 0.0034 1.2036 0.2349 -0.3580 40 O23 2px 0.2119 -0.9937 0.0949 0.2322 -0.1644 0.1158 0.0735 0.6447 0.0877 -0.1931 41 O23 2py -0.2203 0.5674 -0.2761 -0.2122 -0.1911 0.1877 0.0018 -1.1717 -0.1507 0.2346 42 O23 2py -0.0200 -0.7632 -0.1434 0.0386 0.1474 0.0787 0.1919 2.4496 0.3538 -0.5946 43 O23 2py 0.3308 0.5361 0.9018 0.6477 0.4170 0.6726 -0.5369 -0.0577 -0.0381 -0.3395 44 O23 2pz -0.1767 -0.0047 -0.0372 0.1564 0.0358 -0.0392 0.2402 -0.2249 1.3770 0.0281 45 O23 2pz 0.0787 0.0031 -0.2894 -0.5293 -0.1450 0.0953 -0.4257 0.4181 -2.6938 -0.5250 46 O23 2pz -0.5803 0.0479 0.9586 -0.2424 -0.2365 -0.0830 0.4950 -0.2436 0.7713 -1.1769 47 O23 3d2- -0.0095 -0.0101 -0.0779 -0.0296 -0.0015 -0.0065 0.0460 0.1075 0.0124 0.0174 48 O23 3d1- 0.0479 -0.0006 0.0811 0.0448 0.0035 -0.0051 -0.0092 -0.0313 0.1707 -0.5143 49 O23 3d0 0.0402 0.0001 0.1029 0.0588 0.0260 0.0296 -0.0593 -0.0933 -0.0157 0.2994 50 O23 3d1+ 0.0339 0.0030 0.0366 0.0291 0.0312 -0.0100 0.0020 -0.0177 0.1229 0.0813 51 O23 3d2+ 0.0211 -0.0172 0.0558 0.0279 0.0291 -0.0820 -0.0236 -0.0671 -0.0183 -0.1545 52 N12 1s -0.0098 -0.0007 -0.0035 0.0161 0.0046 -0.0182 0.0092 -0.0203 -0.0129 0.0022 53 N12 2px 0.1878 -0.2075 -0.3359 0.9259 -0.6076 0.0893 -0.1182 -0.0505 -0.0553 -0.0194 54 N12 2px -0.1343 0.2205 0.5974 -0.7520 0.4423 -0.2731 0.0039 -0.0368 -0.1840 0.0117 55 N12 2py 0.1370 0.1116 -0.0665 -0.2481 0.6385 0.0329 -0.7640 0.0681 0.1634 0.0122 56 N12 2py 0.0106 -0.1146 0.2942 0.4665 -0.4193 -0.1174 0.7122 -0.2531 -0.2299 -0.0010 57 N12 2pz 0.0728 0.0292 0.7517 -0.3267 -0.3132 0.0654 0.7198 0.0337 -0.0738 0.0019 58 N12 2pz 0.1248 -0.0332 -0.5604 0.5895 0.3853 0.1501 -0.6546 -0.0626 -0.2737 -0.0860 59 N3 2py -0.0954 -0.0724 0.1674 -0.3388 -0.6512 -0.0765 -0.5469 0.0973 0.1486 0.0236 60 N3 2py 0.1194 0.0672 -0.3023 0.4331 0.5524 0.1871 0.5561 -0.1121 0.0282 -0.0119 61 N45 1s 0.0150 0.0001 0.0111 -0.0011 0.0010 -0.0172 -0.0090 -0.0205 0.0050 -0.0014 62 N45 2px 0.0583 0.0442 0.0792 -0.0361 -0.2824 0.0786 -0.0676 -0.0153 0.0307 0.0464 63 N45 2px 0.0645 0.0210 -0.0486 0.2413 0.3629 -0.2655 -0.0227 -0.1308 0.1335 0.1414 64 N45 2py -0.8122 -0.0085 0.2639 0.1935 0.2267 0.0829 -0.0667 0.0982 -0.0959 0.0658 65 N45 2py 0.8737 -0.0323 -0.1688 -0.2132 -0.2129 -0.1580 -0.0291 -0.2739 0.0826 -0.0777 66 N45 2pz -0.7066 0.0178 0.3988 0.1536 0.0619 -0.0524 -0.1608 -0.0261 -0.0401 -0.0659 67 N45 2pz 0.5018 -0.0179 -0.5870 -0.0373 -0.0064 -0.1204 0.1691 0.1105 -0.2861 -0.0574 68 N6 2py -0.3911 0.0286 0.0132 0.3281 -0.0419 -0.0152 -0.0324 0.0691 -0.0713 -0.0069 69 N6 2py 0.3277 0.0127 -0.0022 -0.4930 -0.0469 0.1400 0.0625 -0.0323 -0.0792 -0.1625 Orbital 51 52 Energy 2.2400 2.2434 1 FE1 2py 0.0003 -0.0104 2 FE1 2py 0.0027 -0.0823 3 FE1 2py -0.0033 0.0936 4 FE1 2py 0.0083 0.0938 5 FE1 2py 0.0032 0.0209 6 FE1 3d2- -0.0001 0.0104 7 FE1 3d2- 0.0001 -0.0612 8 FE1 3d2- -0.0021 -0.1199 9 FE1 3d1- 0.0005 -0.0425 10 FE1 3d1- -0.0023 0.0627 11 FE1 3d1- -0.0019 -0.2128 12 FE1 4f3- -0.0054 -0.0002 13 FE1 4f2- -0.0001 -0.0098 14 FE1 4f1- -0.0001 -0.0045 15 FE2 2py -0.0012 -0.0067 16 FE2 2py -0.0096 -0.0534 17 FE2 2py 0.0123 0.0598 18 FE2 2py -0.0140 0.0985 19 FE2 2py -0.0041 0.0422 20 FE2 3d2- -0.0007 0.0147 21 FE2 3d2- 0.0019 -0.0696 22 FE2 3d2- 0.0045 -0.1557 23 FE2 3d1- -0.0003 0.0301 24 FE2 3d1- 0.0009 -0.0347 25 FE2 3d1- -0.0053 0.1567 26 FE2 4f3- -0.0058 0.0000 27 FE2 4f2- -0.0002 0.0123 28 FE2 4f1- 0.0000 -0.0062 29 H23 1s 0.0025 -0.0016 30 H23 1s 0.0038 -0.4330 31 O1 2py 0.0096 0.0100 32 O1 2py 0.0008 -0.0510 33 O1 2py -0.1167 0.0969 34 O1 3d2- 0.5817 -0.5141 35 O1 3d1- 0.0456 -0.0275 36 O23 1s -0.0082 1.3286 37 O23 1s -0.0151 1.9964 38 O23 2px 0.0159 -0.0497 39 O23 2px 0.0042 0.0742 40 O23 2px -0.2019 -0.2682 41 O23 2py -0.0116 -0.0684 42 O23 2py 0.0053 0.0319 43 O23 2py 0.1195 -0.2734 44 O23 2pz -0.0001 -0.0113 45 O23 2pz 0.0040 0.0099 46 O23 2pz 0.0127 -0.0705 47 O23 3d2- -0.5742 -0.6909 48 O23 3d1- -0.0360 -0.0538 49 O23 3d0 -0.0015 -0.6814 50 O23 3d1+ 0.0681 0.0154 51 O23 3d2+ -0.9962 -0.2029 52 N12 1s 0.0000 -0.0011 53 N12 2px -0.0117 -0.0018 54 N12 2px 0.0363 0.0233 55 N12 2py 0.0068 -0.0209 56 N12 2py -0.0208 0.0357 57 N12 2pz 0.0001 -0.0332 58 N12 2pz 0.0001 0.1320 59 N3 2py -0.0072 -0.0087 60 N3 2py 0.0212 -0.0030 61 N45 1s 0.0001 -0.0025 62 N45 2px -0.0160 -0.0057 63 N45 2px 0.0417 0.0363 64 N45 2py 0.0085 -0.0219 65 N45 2py -0.0248 0.0262 66 N45 2pz 0.0004 0.0335 67 N45 2pz 0.0017 -0.1021 68 N6 2py -0.0088 -0.0065 69 N6 2py 0.0261 -0.0175 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.066453 0.004416 3124 u2dudu dudu -0.393884 0.155145 3125 u2dudu uddu -0.227558 0.051782 3132 u2dudu duud -0.227669 0.051833 3133 u2dudu udud -0.131193 0.017212 3135 u2dudu uudd -0.185200 0.034299 3299 u2uddu dudu -0.227339 0.051683 3300 u2uddu uddu -0.131340 0.017250 3307 u2uddu duud -0.131404 0.017267 3308 u2uddu udud -0.075721 0.005734 3310 u2uddu uudd -0.106892 0.011426 3544 uud2du dudu 0.108054 0.011676 3545 uud2du uddu 0.062427 0.003897 3552 uud2du duud 0.062458 0.003901 3555 uud2du uudd 0.050803 0.002581 5133 u2duud dudu 0.227363 0.051694 5134 u2duud uddu 0.131358 0.017255 5135 u2duuu dddu 0.186177 0.034662 5144 u2duud duud 0.131418 0.017271 5145 u2duud udud 0.076217 0.005809 5146 u2duuu ddud 0.107508 0.011558 5149 u2duud uudd 0.107078 0.011466 5150 u2duuu dudd 0.152040 0.023116 5151 u2duuu uddd 0.117632 0.013837 5388 u2udud dudu 0.131617 0.017323 5389 u2udud uddu 0.076041 0.005782 5390 u2uduu dddu 0.107212 0.011494 5399 u2udud duud 0.076076 0.005788 5401 u2uduu ddud 0.061909 0.003833 5404 u2udud uudd 0.061986 0.003842 5405 u2uduu dudd 0.087582 0.007671 5406 u2uduu uddd 0.067747 0.004590 5745 uud2ud dudu -0.062924 0.003959 5747 uud2uu dddu -0.050933 0.002594 5949 u2uudd dudu 0.185727 0.034494 5950 u2uudd uddu 0.107317 0.011517 5951 u2uudu dddu 0.151889 0.023070 5960 u2uudd duud 0.107352 0.011524 5961 u2uudd udud 0.061996 0.003844 5962 u2uudu ddud 0.087612 0.007676 5965 u2uudd uudd 0.087385 0.007636 5966 u2uudu dudd 0.124015 0.015380 5967 u2uudu uddd 0.095898 0.009196 8344 ududu2 dudu -0.120447 0.014507 8345 ududu2 uddu -0.069576 0.004841 8355 ududu2 duud -0.069609 0.004845 8359 ududu2 uudd -0.056695 0.003214 8446 uuddu2 dudu 0.062733 0.003935 9211 uduud2 dudu -0.069529 0.004834 9466 uuudd2 dudu 0.054653 0.002987 11497 u2uuud dddu -0.117781 0.013872 11500 u2uuud ddud -0.068156 0.004645 11502 u2uuud dudd -0.096244 0.009263 11503 u2uuud uddd -0.074545 0.005557 11504 u2uuuu dddd -0.091444 0.008362 11785 uduuu2 dddu -0.056911 0.003239 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.17 0.69 Integral section 0.00 0.00 Orbital transfm. 16.55 16.95 3-part. density 1137.90 1138.15 Integral section 0.82 1.48 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 489 494 Cond nr: .24E+10 .20E+10 CPU sec: 1236.9 1209.6 2446.5 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .18E+08 .16E+06 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .20E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .43E+10 .47E+09 CPU sec: 1326.8 1177.8 2504.6 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .25E+08 .46E+07 CPU sec: 3.0 2.1 5.1 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .27E+07 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.3 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2566.9 2389.7 4956.6 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916077 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002025-0.050196-0.008402-0.168837-0.151191-0.067838-0.248657-0.754346-1.447442 0.010634 2 0.001963-0.050317-0.008511-0.168780-0.151412-0.067994-0.249055-0.754573-1.448679 0.002419 3 0.001955-0.050297-0.008517-0.168803-0.151377-0.068000-0.249060-0.754545-1.448644 0.000563 4 0.001959-0.050297-0.008516-0.168812-0.151383-0.068003-0.249058-0.754548-1.448658 0.000620 5 0.001958-0.050291-0.008518-0.168821-0.151374-0.068006-0.249059-0.754540-1.448652 0.000026 6 0.001958-0.050291-0.008517-0.168821-0.151374-0.068006-0.249059-0.754539-1.448650 0.000009 7 0.001958-0.050291-0.008517-0.168821-0.151374-0.068006-0.249059-0.754539-1.448650 0.000013 8 0.001957-0.050291-0.008518-0.168821-0.151373-0.068006-0.249059-0.754539-1.448650 0.000057 9 0.001958-0.050291-0.008517-0.168821-0.151374-0.068006-0.249059-0.754539-1.448650 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00049713 0.00146042 0.00195755 VJTIP 0.00006853 0.00006034 0.00012887 VJTIM -0.01468974 -0.03572976 -0.05041950 ATVX -0.00609023 -0.00242723 -0.00851746 AIVX -0.10031460 -0.06850654 -0.16882114 VJAIP -0.04261424 -0.03815969 -0.08077393 VJAIM -0.03655643 -0.03404337 -0.07059980 BVATP -0.00592116 -0.00056508 -0.00648624 BVATM -0.02183469 -0.03968508 -0.06151978 BJATP -0.08057205 -0.03669034 -0.11726239 BJATM -0.08378957 -0.04800676 -0.13179633 BJAIP -0.30870467 -0.18032869 -0.48903335 BJAIM -0.12665190 -0.13885413 -0.26550603 Summed: -0.82717363 -0.62147591 -1.44864954 Reference energy: -303.6203659319 E2 (Non-variational): -1.4486495370 Shift correction: -0.0250823249 E2 (Variational): -1.4737318619 Total energy: -305.0940977938 Residual norm: 0.0000000223 Reference weight: 0.73244 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0765234749 One Inactive Excited: -0.4159223105 Two Inactive Excited: -0.9562037517 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.33771807 0.00006496 0.00008328 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.33177117 -0.00006645 -0.00008342 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.30571777 0.00002282 0.00002999 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.28445891 0.00001026 0.00001435 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.27792750 -0.00000668 -0.00000779 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.26553723 -0.00000306 -0.00000435 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.25291034 -0.00002948 -0.00003538 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.24205063 -0.00000387 -0.00000605 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.24013595 -0.00000906 -0.00001271 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.23446519 -0.00000667 -0.00001199 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.23028356 -0.00001749 -0.00002039 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.22077365 -0.00002346 -0.00003751 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.21753580 -0.00000012 -0.00000170 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.20874866 -0.00001702 -0.00002431 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.20661562 -0.00000479 -0.00000672 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.20240171 -0.00001020 -0.00001230 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.20208458 0.00000317 -0.00000064 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.18846131 -0.00001052 -0.00001364 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.18294738 -0.00006697 -0.00006794 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.16202155 0.00001055 0.00000919 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.15770823 0.00001443 0.00001253 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.06730831 -0.00001565 -0.00000839 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.05216309 -0.00004293 -0.00001620 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.05023261 -0.00003645 -0.00001208 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.04795821 0.00000344 0.00000376 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.04368342 0.00001441 0.00000384 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.03846672 0.00006464 0.00001856 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.03487406 -0.00008610 -0.00002156 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.02958380 -0.00014627 -0.00003068 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.02799003 -0.00012500 -0.00002499 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.02589988 0.00006189 0.00001134 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.02317933 0.00003136 0.00000588 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.02175583 0.00002783 0.00000392 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.02078857 0.00000794 0.00000062 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.02041039 0.00001842 0.00000323 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.01654034 -0.00007316 -0.00000874 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.01511555 -0.00001248 -0.00000120 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.01314167 -0.00004620 -0.00000462 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.01111764 -0.00004327 -0.00000343 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.00928256 0.00002414 0.00000170 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.00637637 0.00001437 0.00000066 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.00289980 0.00007548 0.00000155 0.00000000 VJTU 1 Mu1.0043 In1.007 0.00166517 0.00008239 -0.00000113 0.00000000 VJTU 1 Mu1.0044 In1.007 0.00312226 -0.00016425 0.00000359 0.00000000 VJTU 1 Mu1.0045 In1.007 0.00623631 -0.00004590 0.00000199 0.00000000 VJTU 1 Mu1.0046 In1.007 0.00830041 0.00018834 -0.00001096 0.00000000 VJTU 1 Mu1.0047 In1.007 0.00908752 -0.00003670 0.00000158 0.00000000 VJTU 1 Mu1.0048 In1.007 0.01059939 -0.00011573 0.00000837 0.00000000 VJTU 1 Mu1.0049 In1.007 0.01352269 -0.00017015 0.00001501 0.00000000 VJTU 1 Mu1.0050 In1.007 0.01729774 0.00014353 -0.00001691 0.00000000 VJTU 1 Mu1.0051 In1.007 0.02050766 0.00006520 -0.00000898 0.00000000 VJTU 1 Mu1.0052 In1.007 0.02138252 0.00002424 -0.00000290 0.00000000 VJTU 1 Mu1.0053 In1.007 0.02219154 0.00009070 -0.00001403 0.00000000 VJTU 1 Mu1.0054 In1.007 0.02334443 0.00012596 -0.00001966 0.00000000 VJTU 1 Mu1.0055 In1.007 0.02369504 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0.00003155 -0.00003357 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.008 0.21142123 0.00022237 -0.00021448 -0.00000005 VJTIP 2 Mu2.0015 In2.006 In1.008 0.23932267 0.00014354 -0.00015197 -0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.008 0.24211848 -0.00004557 0.00004449 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.008 0.25839027 0.00073479 -0.00095008 -0.00000070 VJTIP 2 Mu2.0018 In2.006 In1.008 0.27193918 0.00034668 -0.00046409 -0.00000016 VJTIP 2 Mu2.0019 In2.006 In1.008 0.29040023 0.00004544 -0.00001366 0.00000000 VJTIP 2 Mu2.0020 In2.006 In1.008 0.29150217 -0.00010691 0.00017535 -0.00000002 VJTIP 2 Mu2.0021 In2.006 In1.008 0.29716352 -0.00012528 0.00009356 -0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.009 -0.65988281 0.00001569 0.00001048 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.009 -0.64983951 -0.00004031 -0.00005663 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.009 -0.63651350 -0.00002230 -0.00001812 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.009 -0.61460516 0.00010154 0.00013386 0.00000001 VJTIP 2 Mu2.0005 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In1.010 -0.68402441 0.00001150 0.00000710 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.010 -0.67937562 -0.00005612 -0.00006847 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.010 -0.66805802 0.00009680 0.00017544 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.010 -0.64768468 0.00021021 0.00029683 0.00000006 VJTIP 2 Mu2.0010 In2.006 In1.010 -0.63288470 0.00008624 0.00022295 0.00000002 VJTIP 2 Mu2.0011 In2.006 In1.010 -0.62445931 0.00000328 0.00003037 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.010 -0.59060999 0.00001624 0.00000148 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.010 -0.46095462 -0.00003868 -0.00004676 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.010 -0.42375651 -0.00012452 -0.00013456 0.00000002 VJTIP 2 Mu2.0015 In2.006 In1.010 -0.39585506 -0.00010105 -0.00018096 0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.010 -0.39305926 0.00002570 -0.00008011 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.010 -0.37678747 -0.00043327 -0.00058502 0.00000025 VJTIP 2 Mu2.0018 In2.006 In1.010 -0.36323856 -0.00008901 -0.00012125 0.00000001 VJTIP 2 Mu2.0019 In2.006 In1.010 -0.34477750 -0.00004298 -0.00003049 0.00000000 VJTIP 2 Mu2.0020 In2.006 In1.010 -0.34367557 0.00041152 0.00049943 0.00000021 VJTIP 2 Mu2.0021 In2.006 In1.010 -0.33801421 0.00047378 0.00071498 0.00000034 VJTIP 2 Mu2.0022 In2.006 In1.010 -0.31194109 0.00012693 0.00015933 0.00000002 VJTIP 2 Mu2.0023 In2.006 In1.010 -0.29458435 0.00074303 0.00085967 0.00000064 VJTIP 2 Mu2.0024 In2.006 In1.010 -0.29252366 0.00074375 0.00083828 0.00000062 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.74922680 0.00009721 0.00010542 0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.73918350 -0.00002289 0.00003956 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.011 -0.72585749 0.00001017 0.00004789 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.70394915 0.00001766 -0.00001296 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.69619563 -0.00004422 -0.00007202 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.011 -0.69146018 -0.00000942 0.00002306 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.011 -0.68681139 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Mu2.0020 In2.006 In1.011 -0.35111133 0.00031652 0.00045775 0.00000014 VJTIP 2 Mu2.0021 In2.006 In1.011 -0.34544998 0.00032155 0.00027863 0.00000009 VJTIP 2 Mu2.0022 In2.006 In1.011 -0.31937685 -0.00049756 -0.00065833 0.00000033 VJTIP 2 Mu2.0023 In2.006 In1.011 -0.30202011 0.00104166 0.00130743 0.00000136 VJTIP 2 Mu2.0024 In2.006 In1.011 -0.29995943 -0.00042119 -0.00036968 0.00000016 VJTIP 2 Mu2.0001 In2.006 In1.012 -0.82273483 0.00009378 0.00007557 0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.012 -0.81269153 -0.00005942 -0.00005025 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.012 -0.79936551 0.00002230 0.00002355 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.012 -0.77745717 -0.00014114 -0.00014330 0.00000002 VJTIP 2 Mu2.0005 In2.006 In1.012 -0.76970366 -0.00003508 -0.00004075 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.012 -0.76496821 0.00003116 0.00003400 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.012 -0.76031942 -0.00008081 -0.00010777 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.012 -0.74900182 0.00013389 0.00016719 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.012 -0.72862847 0.00025194 0.00026383 0.00000007 VJTIP 2 Mu2.0010 In2.006 In1.012 -0.71382850 0.00004596 0.00007173 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.012 -0.70540311 0.00002275 0.00002743 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 -0.67155379 0.00004315 0.00004939 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.012 -0.54189842 -0.00009701 -0.00012084 0.00000001 VJTIP 2 Mu2.0014 In2.006 In1.012 -0.50470031 -0.00052389 -0.00067023 0.00000035 VJTIP 2 Mu2.0015 In2.006 In1.012 -0.47679886 -0.00029095 -0.00040788 0.00000012 VJTIP 2 Mu2.0016 In2.006 In1.012 -0.47400306 0.00009497 0.00005740 0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.012 -0.45773126 -0.00117758 -0.00158790 0.00000187 VJTIP 2 Mu2.0018 In2.006 In1.012 -0.44418236 -0.00007547 -0.00008450 0.00000001 VJTIP 2 Mu2.0019 In2.006 In1.012 -0.42572130 0.00011235 0.00010174 0.00000001 VJTIP 2 Mu2.0020 In2.006 In1.012 -0.42461936 0.00077915 0.00099729 0.00000078 VJTIP 2 Mu2.0021 In2.006 In1.012 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Mu2.0010 In2.006 In1.013 -0.72351166 0.00013838 0.00032509 0.00000004 VJTIP 2 Mu2.0011 In2.006 In1.013 -0.71508627 0.00006288 0.00010338 0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.013 -0.68123695 -0.00003481 -0.00007175 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.013 -0.55158158 0.00012566 0.00019709 0.00000002 VJTIP 2 Mu2.0014 In2.006 In1.013 -0.51438347 0.00049865 0.00057561 0.00000029 VJTIP 2 Mu2.0015 In2.006 In1.013 -0.48648202 0.00037185 0.00043102 0.00000016 VJTIP 2 Mu2.0016 In2.006 In1.013 -0.48368622 -0.00012205 -0.00019218 0.00000002 VJTIP 2 Mu2.0017 In2.006 In1.013 -0.46741442 0.00122713 0.00158785 0.00000195 VJTIP 2 Mu2.0018 In2.006 In1.013 -0.45386552 0.00047488 0.00062257 0.00000030 VJTIP 2 Mu2.0019 In2.006 In1.013 -0.43540446 0.00023519 0.00040014 0.00000009 VJTIP 2 Mu2.0020 In2.006 In1.013 -0.43430252 -0.00019647 -0.00034311 0.00000007 VJTIP 2 Mu2.0021 In2.006 In1.013 -0.42864117 -0.00113031 -0.00150388 0.00000170 VJTIP 2 Mu2.0022 In2.006 In1.013 -0.40256804 -0.00011484 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0.00000025 VJTIP 2 Mu2.0024 In2.006 In1.014 -0.41442061 0.00058263 0.00054908 0.00000032 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.87710714 0.00012115 0.00009186 0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.86706384 -0.00006495 -0.00006155 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.85373782 -0.00007692 -0.00007338 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.83182948 -0.00016317 -0.00013821 0.00000002 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.82407597 -0.00002290 -0.00004829 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.81934051 -0.00001824 -0.00002706 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.81469173 -0.00008349 -0.00015803 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.80337413 0.00011311 0.00015941 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.015 -0.78300078 0.00024622 0.00025293 0.00000006 VJTIP 2 Mu2.0010 In2.006 In1.015 -0.76820080 -0.00019807 -0.00013604 0.00000003 VJTIP 2 Mu2.0011 In2.006 In1.015 -0.75977542 -0.00008488 -0.00007889 0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.015 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Mu2.0001 In2.006 In1.016 -0.90747934 0.00001228 0.00002320 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.89743604 -0.00013712 -0.00015839 0.00000002 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.88411002 -0.00011614 -0.00013847 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.86220168 -0.00021041 -0.00021343 0.00000004 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.85444817 0.00002851 0.00006057 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.84971271 0.00003878 0.00004357 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.84506392 -0.00008534 -0.00002854 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.83374632 0.00021675 0.00029618 0.00000006 VJTIP 2 Mu2.0009 In2.006 In1.016 -0.81337298 0.00033690 0.00041040 0.00000014 VJTIP 2 Mu2.0010 In2.006 In1.016 -0.79857300 0.00018088 0.00034980 0.00000006 VJTIP 2 Mu2.0011 In2.006 In1.016 -0.79014761 -0.00000125 0.00003479 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 -0.75629829 0.00004778 0.00003674 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.016 -0.62664292 0.00010814 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Mu2.0015 In2.006 In1.017 -0.57407037 -0.00011171 -0.00013657 0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.57127456 0.00003243 0.00003381 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.55500277 -0.00022389 -0.00035684 0.00000008 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.54145387 0.00046946 0.00061368 0.00000029 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.52299281 0.00047048 0.00055047 0.00000026 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.52189087 0.00104552 0.00149889 0.00000157 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.51622952 -0.00000331 -0.00007740 0.00000000 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.49015639 -0.00013176 -0.00027223 0.00000004 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.47279965 0.00107358 0.00140299 0.00000151 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.47073897 0.00077035 0.00125707 0.00000097 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.09964735 0.00001489 0.00001849 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.08960405 -0.00010089 -0.00006617 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.07627803 -0.00006186 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0.24908442 0.00029327 -0.00039532 -0.00000012 VJTIP 2 Mu2.0017 In2.007 In1.007 0.26535622 -0.00047306 0.00064395 -0.00000030 VJTIP 2 Mu2.0018 In2.007 In1.007 0.27890512 -0.00000189 -0.00000494 0.00000000 VJTIP 2 Mu2.0019 In2.007 In1.007 0.29736618 -0.00046356 0.00064145 -0.00000030 VJTIP 2 Mu2.0020 In2.007 In1.007 0.29846812 0.00102078 -0.00141339 -0.00000144 VJTIP 2 Mu2.0001 In2.007 In1.008 -0.12355705 0.00000892 0.00000932 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.008 -0.11351375 0.00012177 0.00008670 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.008 -0.10018773 0.00019607 0.00012029 0.00000002 VJTIP 2 Mu2.0004 In2.007 In1.008 -0.07827939 0.00000319 0.00000252 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.008 -0.07052588 -0.00013813 -0.00006782 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.06579042 0.00004173 0.00001480 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.06114164 0.00004992 0.00002542 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.04982404 -0.00010472 -0.00002401 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 -0.02945069 0.00008147 0.00001276 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 -0.01465072 0.00000927 0.00000073 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 -0.00622533 -0.00011272 -0.00000565 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.008 0.02762399 0.00010070 -0.00001722 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.008 0.15727937 -0.00003294 0.00000970 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.008 0.19447748 -0.00012744 0.00013235 -0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.008 0.22237892 -0.00017242 0.00024277 -0.00000004 VJTIP 2 Mu2.0016 In2.007 In1.008 0.22517472 -0.00006104 0.00005618 0.00000000 VJTIP 2 Mu2.0017 In2.007 In1.008 0.24144652 -0.00014720 0.00016270 -0.00000002 VJTIP 2 Mu2.0018 In2.007 In1.008 0.25499542 0.00132198 -0.00176832 -0.00000234 VJTIP 2 Mu2.0019 In2.007 In1.008 0.27345648 -0.00037243 0.00054034 -0.00000020 VJTIP 2 Mu2.0020 In2.007 In1.008 0.27455842 -0.00093056 0.00130934 -0.00000122 VJTIP 2 Mu2.0021 In2.007 In1.008 0.28021977 0.00023388 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In1.010 -0.74220879 -0.00002091 -0.00000253 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.73747333 0.00002427 0.00002598 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.73282454 -0.00000354 0.00001245 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.72150695 -0.00007026 0.00001778 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.70113360 0.00010341 0.00006680 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.68633362 0.00000124 0.00010105 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.67790824 -0.00003915 -0.00002161 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.64405891 0.00002549 0.00000481 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.51440354 -0.00002080 0.00000363 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.47720543 0.00016414 0.00023596 0.00000004 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.44930399 0.00008019 0.00012307 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.44650818 0.00004293 0.00007411 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.43023639 0.00025142 0.00028234 0.00000007 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.41668748 0.00026227 0.00033115 0.00000009 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.39822643 0.00017466 0.00027615 0.00000005 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.39712449 -0.00016825 -0.00026960 0.00000005 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.39146314 0.00020192 0.00040131 0.00000008 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.36539001 0.00019817 0.00024932 0.00000005 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.34803327 0.00001167 0.00001406 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.010 -0.34597258 0.00010986 0.00012619 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.80267572 0.00000727 0.00001502 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.79263243 0.00000505 0.00000347 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.77930641 -0.00007976 -0.00002147 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.75739807 -0.00002877 -0.00005905 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.74964455 0.00006055 0.00004725 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.74490910 -0.00002703 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In1.011 -0.40566219 0.00036927 0.00038019 0.00000014 VJTIP 2 Mu2.0020 In2.008 In1.011 -0.40456026 0.00030941 0.00060272 0.00000019 VJTIP 2 Mu2.0021 In2.008 In1.011 -0.39889890 -0.00002587 -0.00019294 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.011 -0.37282578 -0.00012512 -0.00019355 0.00000002 VJTIP 2 Mu2.0023 In2.008 In1.011 -0.35546903 0.00042213 0.00050143 0.00000021 VJTIP 2 Mu2.0024 In2.008 In1.011 -0.35340835 -0.00000366 0.00002708 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.87618375 0.00000440 -0.00000444 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.86614045 -0.00002642 -0.00003920 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.85281444 0.00000733 -0.00000040 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.83090610 -0.00006456 -0.00008118 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.82315258 -0.00001629 -0.00001343 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.81841713 0.00006149 0.00007254 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.81376834 -0.00004167 -0.00003538 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.80245074 0.00000070 0.00002185 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 -0.78207740 0.00012292 0.00012601 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.012 -0.76727742 -0.00000720 0.00003297 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.012 -0.75885203 -0.00003151 -0.00002291 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.72500271 0.00001080 0.00000804 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.59534734 -0.00010110 -0.00009560 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.55814923 0.00022292 0.00029919 0.00000007 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.53024778 0.00011593 0.00017321 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.52745198 0.00016541 0.00029451 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.51118019 -0.00022691 -0.00034411 0.00000008 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.49763128 0.00013842 0.00019376 0.00000003 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.47917022 0.00038053 0.00054772 0.00000021 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.47806829 0.00049533 0.00072690 0.00000036 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.47240693 0.00053604 0.00081441 0.00000044 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.44633381 0.00026265 0.00036647 0.00000010 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.42897706 -0.00010829 -0.00013727 0.00000001 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.42691638 0.00005394 0.00007609 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.88586691 -0.00003325 -0.00002471 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.87582361 0.00004288 -0.00001093 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.86249760 0.00012048 0.00002397 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.84058926 0.00009372 0.00010011 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.83283574 -0.00003415 -0.00000774 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.82810029 0.00004468 0.00003173 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.82345150 -0.00000879 -0.00001843 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.81213390 -0.00011839 -0.00002238 0.00000000 VJTIP 2 Mu2.0009 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0.00000012 VJTIP 2 Mu2.0022 In2.008 In1.013 -0.45601696 -0.00027662 -0.00041044 0.00000011 VJTIP 2 Mu2.0023 In2.008 In1.013 -0.43866022 0.00025638 0.00044553 0.00000011 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.43659954 0.00009414 0.00006782 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.91713691 -0.00000533 -0.00000921 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.90709361 0.00007976 -0.00002923 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.89376759 0.00004449 -0.00003216 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.87185925 -0.00000983 -0.00005507 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.86410574 0.00001018 0.00008194 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.85937028 -0.00000969 -0.00004166 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.85472150 -0.00002813 -0.00005569 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.84340390 -0.00003986 -0.00008563 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 -0.82303055 0.00007713 0.00016285 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 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0.00000000 VJTIP 2 Mu2.0018 In2.009 In1.009 -0.35337784 0.00125131 0.00148869 0.00000186 VJTIP 2 Mu2.0019 In2.009 In1.009 -0.33491678 -0.00099117 -0.00128562 0.00000127 VJTIP 2 Mu2.0020 In2.009 In1.009 -0.33381485 -0.00046177 -0.00060165 0.00000028 VJTIP 2 Mu2.0021 In2.009 In1.009 -0.32815349 0.00035499 0.00048678 0.00000017 VJTIP 2 Mu2.0022 In2.009 In1.009 -0.30208037 0.00079118 0.00099362 0.00000079 VJTIP 2 Mu2.0023 In2.009 In1.009 -0.28472362 0.00018171 0.00022227 0.00000004 VJTIP 2 Mu2.0024 In2.009 In1.009 -0.28266294 -0.00003184 -0.00003952 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.81383854 -0.00003213 -0.00003092 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.80379524 0.00006813 0.00007250 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.79046922 0.00025836 0.00026953 0.00000007 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.76856088 0.00013599 0.00015425 0.00000002 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.76080737 -0.00009088 -0.00009268 0.00000001 VJTIP 2 Mu2.0006 In2.009 In1.010 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0.00000007 VJTIP 2 Mu2.0024 In2.009 In1.014 -0.48646811 -0.00014580 -0.00025927 0.00000004 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.94915464 -0.00006307 -0.00006997 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.93911134 0.00028366 0.00031129 0.00000009 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.92578532 0.00025452 0.00026977 0.00000007 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.90387698 0.00007017 0.00007090 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.89612347 -0.00005339 -0.00004187 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.89138801 0.00007380 0.00007363 0.00000001 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.88673923 0.00001926 0.00001280 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.87542163 0.00007408 0.00010140 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.85504828 -0.00005535 -0.00006488 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.015 -0.84024830 0.00012382 0.00013312 0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.015 -0.83182292 0.00002901 0.00003282 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 -0.79797359 0.00008963 0.00010347 0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 -0.66831822 -0.00012932 -0.00018596 0.00000002 VJTIP 2 Mu2.0014 In2.009 In1.015 -0.63112011 0.00003498 0.00003976 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.015 -0.60321867 -0.00013185 -0.00013571 0.00000002 VJTIP 2 Mu2.0016 In2.009 In1.015 -0.60042286 -0.00092118 -0.00129178 0.00000119 VJTIP 2 Mu2.0017 In2.009 In1.015 -0.58415107 -0.00011885 -0.00015296 0.00000002 VJTIP 2 Mu2.0018 In2.009 In1.015 -0.57060217 0.00111594 0.00142230 0.00000159 VJTIP 2 Mu2.0019 In2.009 In1.015 -0.55214111 0.00016941 0.00023029 0.00000004 VJTIP 2 Mu2.0020 In2.009 In1.015 -0.55103917 0.00038053 0.00052711 0.00000020 VJTIP 2 Mu2.0021 In2.009 In1.015 -0.54537782 -0.00029554 -0.00038750 0.00000011 VJTIP 2 Mu2.0022 In2.009 In1.015 -0.51930469 -0.00006211 -0.00009559 0.00000001 VJTIP 2 Mu2.0023 In2.009 In1.015 -0.50194795 0.00013073 0.00020932 0.00000003 VJTIP 2 Mu2.0024 In2.009 In1.015 -0.49988726 0.00004983 0.00008951 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.97952684 -0.00007155 -0.00006924 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.96948354 0.00020228 0.00022963 0.00000005 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.95615752 0.00031964 0.00032550 0.00000010 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.93424918 0.00019693 0.00019667 0.00000004 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.92649567 0.00002210 0.00004189 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.92176021 0.00005140 0.00004681 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.91711142 0.00000578 0.00000604 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.90579383 -0.00002108 0.00000506 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.88542048 -0.00023339 -0.00026038 0.00000006 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.87062050 0.00020275 0.00021017 0.00000004 VJTIP 2 Mu2.0011 In2.009 In1.016 -0.86219512 0.00018261 0.00020202 0.00000004 VJTIP 2 Mu2.0012 In2.009 In1.016 -0.82834579 0.00005358 0.00005700 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.016 -0.69869042 -0.00020581 -0.00027441 0.00000006 VJTIP 2 Mu2.0014 In2.009 In1.016 -0.66149231 -0.00034327 -0.00045599 0.00000016 VJTIP 2 Mu2.0015 In2.009 In1.016 -0.63359087 0.00036493 0.00048947 0.00000018 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.63079506 -0.00104413 -0.00145841 0.00000152 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.61452327 -0.00020242 -0.00025451 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.016 -0.60097436 0.00070313 0.00089706 0.00000063 VJTIP 2 Mu2.0019 In2.009 In1.016 -0.58251331 0.00075580 0.00101636 0.00000077 VJTIP 2 Mu2.0020 In2.009 In1.016 -0.58141137 0.00081242 0.00106456 0.00000086 VJTIP 2 Mu2.0021 In2.009 In1.016 -0.57575002 -0.00086738 -0.00115288 0.00000100 VJTIP 2 Mu2.0022 In2.009 In1.016 -0.54967689 -0.00082918 -0.00115013 0.00000095 VJTIP 2 Mu2.0023 In2.009 In1.016 -0.53232015 0.00000645 0.00002690 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.016 -0.53025946 0.00013926 0.00020347 0.00000003 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.99205384 0.00004191 0.00004739 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 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2 Mu2.0015 In2.009 In1.017 -0.64611787 0.00078557 0.00109177 0.00000086 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.64332207 0.00068644 0.00095761 0.00000066 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.62705027 -0.00020552 -0.00026570 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.61350137 0.00076775 0.00093432 0.00000072 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59504031 0.00082321 0.00109203 0.00000090 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59393837 0.00016404 0.00022655 0.00000004 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.58827702 -0.00045583 -0.00059323 0.00000027 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.56220389 -0.00070105 -0.00095723 0.00000067 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.54484715 -0.00015895 -0.00025859 0.00000004 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.54278647 0.00000210 -0.00000068 0.00000000 VJTIM 1 Mu1.0006 In1.004 In1.003 4.23022905 -0.15987500 0.03789000 -0.00605766 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.09418096 0.00000651 0.00000341 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.03946358 0.00000569 0.00000153 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.10886407 -0.00001366 0.00001175 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.17278815 -0.00000086 0.00000853 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.18322827 -0.00002880 0.00004881 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.18991243 -0.00007575 0.00011542 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.20919471 0.00001388 -0.00001595 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.27992154 0.00000789 -0.00001190 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.11809066 0.00001861 -0.00000840 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.06337328 0.00001713 -0.00000086 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.08495437 -0.00019208 0.00008866 -0.00000002 VJTIM 1 Mu1.0004 In1.009 In1.008 0.14887845 -0.00010653 0.00005850 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.15931857 -0.00001368 -0.00021831 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.16600273 -0.00020747 -0.00022785 0.00000005 VJTIM 1 Mu1.0007 In1.009 In1.008 0.18528501 0.00000517 0.00001104 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.25601184 0.00001591 -0.00002106 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.17608918 0.00000742 0.00000726 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.12137180 0.00001133 0.00000747 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.02695584 -0.00009315 0.00001577 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.09087993 -0.00004677 0.00003623 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.007 0.10132005 -0.00000791 0.00001469 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.007 0.10800421 -0.00010807 0.00010181 -0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.007 0.12728649 -0.00002572 0.00001274 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.007 0.19801332 -0.00004897 0.00003739 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.007 0.24632493 -0.00004558 0.00004385 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.19999889 0.00002059 0.00000370 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.14528150 0.00001132 -0.00000560 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 0.00304614 -0.00013279 0.00000227 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.008 0.06697023 -0.00009287 0.00003528 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.008 0.07741035 -0.00006178 -0.00000258 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.008 0.08409451 -0.00034875 -0.00002998 0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.008 0.10337679 0.00002937 -0.00000417 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.008 0.17410362 0.00000895 -0.00000483 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.008 0.22241523 -0.00000278 0.00002063 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.75326840 -0.00004030 -0.00003771 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.69855102 0.00000109 0.00000309 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.55022337 0.00042945 0.00045802 0.00000020 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.48629929 0.00041062 0.00047809 0.00000020 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.47585916 0.00038419 0.00037784 0.00000015 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.46917501 0.00020408 0.00018702 0.00000004 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.44989272 0.00001970 0.00002208 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.37916590 0.00002703 0.00001784 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.009 -0.33085429 0.00008843 0.00010233 0.00000001 VJTIM 1 Mu1.0010 In1.010 In1.009 -0.23524146 -0.00002763 -0.00000639 0.00000000 VJTIM 1 Mu1.0011 In1.010 In1.009 -0.23441398 -0.00001466 0.00000279 0.00000000 VJTIM 1 Mu1.0012 In1.010 In1.009 -0.22763778 0.00001266 -0.00001479 0.00000000 VJTIM 1 Mu1.0013 In1.010 In1.009 -0.18720153 0.00013724 0.00010973 0.00000002 VJTIM 1 Mu1.0014 In1.010 In1.009 -0.18633624 0.00002297 -0.00001112 0.00000000 VJTIM 1 Mu1.0015 In1.010 In1.009 -0.17849339 0.00005524 0.00008537 0.00000000 VJTIM 1 Mu1.0016 In1.010 In1.009 -0.15965839 -0.00017731 -0.00015906 0.00000003 VJTIM 1 Mu1.0017 In1.010 In1.009 -0.15491607 -0.00019612 -0.00017000 0.00000003 VJTIM 1 Mu1.0018 In1.010 In1.009 -0.11629797 -0.00049823 -0.00032558 0.00000016 VJTIM 1 Mu1.0019 In1.010 In1.009 -0.10678487 -0.00063272 -0.00038191 0.00000024 VJTIM 1 Mu1.0020 In1.010 In1.009 0.13429222 0.00005836 -0.00005174 0.00000000 VJTIM 1 Mu1.0021 In1.010 In1.009 0.13756394 -0.00034058 0.00024402 -0.00000008 VJTIM 1 Mu1.0001 In1.011 In1.007 -0.18352495 0.00000698 0.00000836 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.007 -0.12880757 -0.00001517 -0.00001078 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.007 0.01952008 0.00023529 -0.00002793 -0.00000001 VJTIM 1 Mu1.0004 In1.011 In1.007 0.08344416 0.00003201 -0.00002790 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.007 0.09388428 -0.00019386 0.00011205 -0.00000002 VJTIM 1 Mu1.0006 In1.011 In1.007 0.10056844 -0.00005542 -0.00002057 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.007 0.11985072 0.00000728 -0.00000019 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.007 0.19057755 0.00002878 -0.00001807 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.007 0.23888916 0.00002149 -0.00001786 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 -0.20743465 0.00000515 0.00000008 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.008 -0.15271727 -0.00001020 0.00001684 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.008 -0.00438962 -0.00006417 -0.00000235 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.008 0.05953446 -0.00010405 0.00003183 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.008 0.06997458 -0.00013202 -0.00009090 0.00000001 VJTIM 1 Mu1.0006 In1.011 In1.008 0.07665874 0.00014968 0.00008409 0.00000001 VJTIM 1 Mu1.0007 In1.011 In1.008 0.09594102 -0.00001267 0.00000080 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.008 0.16666785 -0.00004046 0.00002896 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.008 0.21497946 0.00002536 -0.00006131 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.76070417 -0.00003665 -0.00006517 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.70598679 0.00003917 0.00002037 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.55765914 -0.00125637 -0.00133159 0.00000167 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.49373505 -0.00001875 -0.00003046 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.48329493 0.00052577 0.00085303 0.00000045 VJTIM 1 Mu1.0006 In1.011 In1.009 -0.47661078 0.00002716 0.00036713 0.00000001 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.45732849 -0.00000620 -0.00000728 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.009 -0.38660167 -0.00001270 0.00002682 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.33829006 -0.00006227 -0.00006971 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.24267723 0.00004837 0.00005057 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.009 -0.24184974 -0.00005480 -0.00003446 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.009 -0.23507355 -0.00003056 -0.00002012 0.00000000 VJTIM 1 Mu1.0013 In1.011 In1.009 -0.19463729 -0.00029981 -0.00034067 0.00000010 VJTIM 1 Mu1.0014 In1.011 In1.009 -0.19377201 0.00007219 0.00006106 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.009 -0.18592916 -0.00040320 -0.00042945 0.00000017 VJTIM 1 Mu1.0016 In1.011 In1.009 -0.16709415 -0.00007226 -0.00006502 0.00000000 VJTIM 1 Mu1.0017 In1.011 In1.009 -0.16235184 0.00006472 0.00006799 0.00000000 VJTIM 1 Mu1.0018 In1.011 In1.009 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VJTIM 1 Mu1.0010 In1.011 In1.010 -0.32458545 0.00001055 0.00004355 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.010 -0.32375797 -0.00005255 -0.00005985 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.010 -0.31698177 -0.00010100 -0.00008639 0.00000001 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.27654552 -0.00018496 -0.00021773 0.00000004 VJTIM 1 Mu1.0014 In1.011 In1.010 -0.27568023 0.00005088 0.00007426 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.010 -0.26783738 -0.00015407 -0.00018087 0.00000003 VJTIM 1 Mu1.0016 In1.011 In1.010 -0.24900238 0.00018406 0.00019625 0.00000004 VJTIM 1 Mu1.0017 In1.011 In1.010 -0.24426006 -0.00016933 -0.00016379 0.00000003 VJTIM 1 Mu1.0018 In1.011 In1.010 -0.20564196 0.00038867 0.00037227 0.00000014 VJTIM 1 Mu1.0019 In1.011 In1.010 -0.19612886 -0.00031428 -0.00028148 0.00000009 VJTIM 1 Mu1.0020 In1.011 In1.010 0.04494823 0.00008703 -0.00001673 0.00000000 VJTIM 1 Mu1.0021 In1.011 In1.010 0.04821995 0.00006254 -0.00001862 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.007 -0.25703298 0.00001059 0.00000989 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.007 -0.20231560 -0.00001849 -0.00001713 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.007 -0.05398795 -0.00000562 -0.00000292 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.007 0.00993613 -0.00026525 0.00001460 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.007 0.02037626 -0.00026080 0.00003135 -0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.007 0.02706041 0.00010713 -0.00001285 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.007 0.04634269 -0.00004151 0.00000970 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.007 0.11706952 -0.00004134 0.00002196 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.007 0.16538113 -0.00004744 0.00003804 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.007 0.26099396 -0.00001284 0.00001344 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.007 0.26182144 -0.00000250 0.00000709 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.007 0.26859764 0.00001810 -0.00002013 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.28094268 0.00002774 0.00000761 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 -0.22622530 -0.00000174 -0.00001349 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 -0.07789765 0.00005637 0.00003120 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.008 -0.01397357 -0.00001027 0.00000354 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.008 -0.00353345 -0.00024382 -0.00000191 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 0.00315071 -0.00037976 0.00000072 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.008 0.02243299 0.00004472 -0.00000333 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.008 0.09315982 0.00000986 -0.00000029 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.14147143 0.00005179 -0.00003668 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.23708426 0.00008733 -0.00007917 -0.00000001 VJTIM 1 Mu1.0011 In1.012 In1.008 0.23791174 0.00006042 -0.00005659 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.008 0.24468794 0.00021925 -0.00021192 -0.00000005 VJTIM 1 Mu1.0013 In1.012 In1.008 0.28512419 0.00015304 -0.00015653 -0.00000002 VJTIM 1 Mu1.0014 In1.012 In1.008 0.28598948 0.00006569 -0.00005829 0.00000000 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In1.010 -0.64915131 0.00006484 0.00012126 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.63871118 -0.00018885 -0.00014506 0.00000003 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.63202703 -0.00077339 -0.00074658 0.00000058 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.61274474 0.00006907 0.00007053 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.54201792 0.00003127 0.00003940 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.49370631 0.00007391 0.00009153 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.39809348 -0.00001951 0.00000537 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.39726600 -0.00006399 -0.00004512 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.39048980 -0.00000947 -0.00001949 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.35005355 0.00002024 0.00002483 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.34918826 -0.00001540 -0.00001870 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.34134541 0.00015746 0.00017797 0.00000003 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.32251041 -0.00019035 -0.00019583 0.00000004 VJTIM 1 Mu1.0017 In1.012 In1.010 -0.31776809 -0.00028368 -0.00033112 0.00000009 VJTIM 1 Mu1.0018 In1.012 In1.010 -0.27914999 -0.00012242 -0.00014453 0.00000002 VJTIM 1 Mu1.0019 In1.012 In1.010 -0.26963689 -0.00067736 -0.00076019 0.00000051 VJTIM 1 Mu1.0020 In1.012 In1.010 -0.02855980 0.00029711 0.00004968 0.00000001 VJTIM 1 Mu1.0021 In1.012 In1.010 -0.02528808 -0.00021989 -0.00003496 0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.92355619 -0.00012695 -0.00007574 0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.86883881 -0.00005487 -0.00003222 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.72051116 0.00058204 0.00054539 0.00000032 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.65658707 0.00031095 0.00022814 0.00000007 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.64614695 0.00089652 0.00076785 0.00000069 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.63946280 0.00154218 0.00126971 0.00000196 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.62018051 -0.00007368 -0.00006611 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.011 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VJTIM 1 Mu1.0021 In1.012 In1.011 -0.03272385 0.00072598 0.00014277 0.00000010 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.26671614 -0.00003076 -0.00004113 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.21199876 -0.00002140 -0.00002843 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.007 -0.06367111 0.00010971 0.00004417 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.007 0.00025297 0.00031842 -0.00000052 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.007 0.01069310 0.00018146 -0.00001074 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 0.01737725 0.00067389 -0.00007086 -0.00000005 VJTIM 1 Mu1.0007 In1.013 In1.007 0.03665954 -0.00005305 0.00001107 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.007 0.10738636 -0.00003073 0.00001454 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.15569797 -0.00005210 0.00002981 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.007 0.25131080 -0.00006320 0.00004648 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.007 0.25213828 -0.00009893 0.00009348 -0.00000001 VJTIM 1 Mu1.0012 In1.013 In1.007 0.25891448 -0.00025572 0.00023363 -0.00000006 VJTIM 1 Mu1.0013 In1.013 In1.007 0.29935073 -0.00020368 0.00021863 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.29062584 0.00001420 0.00001418 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.008 -0.23590846 0.00000762 0.00000071 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 -0.08758081 0.00002830 0.00001962 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.008 -0.02365673 -0.00000690 -0.00000328 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.008 -0.01321660 0.00000089 -0.00000489 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.008 -0.00653245 -0.00029533 -0.00000436 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.008 0.01274983 0.00005921 -0.00000360 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.008 0.08347666 0.00004090 -0.00001850 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.008 0.13178827 0.00010783 -0.00004906 -0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.008 0.22740110 0.00002216 -0.00000206 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.008 0.22822858 -0.00002169 0.00001833 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.008 0.23500478 0.00011367 -0.00010979 -0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.008 0.27544103 -0.00006375 0.00007039 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.008 0.27630632 -0.00010918 0.00010422 -0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.008 0.28414917 0.00029203 -0.00027673 -0.00000008 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.84389536 0.00009129 0.00013216 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.78917797 0.00009928 0.00012224 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.64085033 0.00001745 0.00000301 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.57692624 -0.00088302 -0.00099705 0.00000088 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.56648612 -0.00025634 -0.00048716 0.00000012 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.55980197 -0.00175003 -0.00228721 0.00000400 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.54051968 0.00008768 0.00009879 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.009 -0.46979286 0.00000638 -0.00002897 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 -0.42148125 0.00010279 0.00012187 0.00000001 VJTIM 1 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0.00006126 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.87108620 0.00005391 0.00008179 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.72275855 -0.00017151 -0.00013919 0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.65883447 0.00007134 -0.00000313 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.64839434 -0.00003000 -0.00010620 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.64171019 -0.00085947 -0.00120911 0.00000104 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.62242790 0.00005217 0.00006831 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.55170108 0.00001328 -0.00001050 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.50338947 0.00012954 0.00015621 0.00000002 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.40777664 0.00001419 0.00002229 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.40694915 0.00005818 0.00007011 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.010 -0.40017296 0.00014863 0.00020205 0.00000003 VJTIM 1 Mu1.0013 In1.013 In1.010 -0.35973670 0.00012312 0.00014964 0.00000002 VJTIM 1 Mu1.0014 In1.013 In1.010 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0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.64914596 0.00158748 0.00161224 0.00000256 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.62986367 -0.00005931 -0.00006924 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.55913685 -0.00002437 -0.00002863 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.51082524 -0.00029871 -0.00035362 0.00000011 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.41521241 0.00008243 0.00008869 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.41438492 -0.00001058 0.00001383 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.40760873 -0.00004258 -0.00006957 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.36717247 0.00000492 0.00008130 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.36630719 0.00013437 0.00018372 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.35846434 0.00025966 0.00022318 0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.33962933 0.00012370 0.00020101 0.00000002 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.33488701 0.00025608 0.00033975 0.00000009 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29626892 0.00072189 0.00083635 0.00000060 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28675582 0.00100292 0.00116685 0.00000117 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.04567872 -0.00005019 -0.00001157 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04240701 0.00238620 0.00056998 0.00000136 VJTIM 1 Mu1.0001 In1.013 In1.012 -1.00674738 -0.00002657 -0.00000424 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.95202999 -0.00002606 -0.00001994 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.80370235 0.00033061 0.00025125 0.00000008 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.73977826 0.00030044 0.00036728 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.72933814 0.00018311 0.00006675 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.72265399 0.00057624 0.00053924 0.00000031 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.70337170 -0.00003201 -0.00003093 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.63264488 -0.00004811 -0.00006179 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58433327 -0.00008070 -0.00008539 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48872044 0.00004059 0.00005421 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.48789295 -0.00016807 -0.00014163 0.00000002 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.48111676 -0.00027184 -0.00022267 0.00000006 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.44068050 -0.00016838 -0.00017889 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.43981522 -0.00002766 -0.00001069 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.43197237 -0.00026500 -0.00026121 0.00000007 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.41313736 0.00009944 0.00009051 0.00000001 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.40839504 -0.00001689 -0.00000762 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.36977695 -0.00032937 -0.00038771 0.00000013 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.36026384 0.00027426 0.00032879 0.00000009 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.11918675 -0.00052949 -0.00034866 0.00000018 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.11591504 0.00047597 0.00031580 0.00000015 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.29798614 0.00003136 0.00003561 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.24326875 -0.00003350 -0.00002944 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.09494111 0.00035382 0.00018723 0.00000007 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.03101702 0.00032425 0.00005522 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.02057690 -0.00051044 -0.00006535 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.01389275 0.00025281 0.00002075 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00538954 -0.00001191 0.00000054 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.07611636 -0.00006490 0.00002727 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12442797 -0.00000294 -0.00000988 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.22004080 -0.00001954 0.00002184 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.22086829 -0.00006895 0.00006533 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22764448 -0.00013240 0.00013667 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26808074 0.00017373 -0.00016963 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.26894602 -0.00028119 0.00028673 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27678887 -0.00012832 0.00011977 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29562388 0.00026688 -0.00027843 -0.00000007 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.32189584 0.00001221 -0.00000587 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.26717846 -0.00004863 -0.00000842 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.11885081 0.00006249 0.00002492 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.05492672 0.00021200 0.00004157 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.04448660 -0.00035168 0.00006158 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.03780245 0.00022987 -0.00002098 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.01852016 -0.00002638 -0.00000254 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.05220666 0.00000354 -0.00000410 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.10051827 0.00006111 -0.00001649 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19613110 -0.00003216 0.00004236 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19695859 -0.00002271 0.00001523 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20373478 0.00003024 -0.00006230 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24417104 0.00003840 -0.00001476 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24503632 -0.00012518 0.00012006 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25287917 0.00022290 -0.00021310 -0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27171418 0.00012813 -0.00010368 -0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27645649 0.00006725 -0.00002768 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.87516535 -0.00010312 -0.00006929 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.82044797 0.00009729 0.00010484 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.67212032 -0.00235828 -0.00229802 0.00000542 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.60819624 -0.00085344 -0.00087220 0.00000074 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.59775612 0.00134660 0.00138626 0.00000187 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.59107196 -0.00050664 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VJTIM 1 Mu1.0011 In1.014 In1.010 -0.43821915 -0.00007527 -0.00006454 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.43144296 0.00014151 0.00023624 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.39100670 -0.00015708 -0.00019132 0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.39014141 0.00019907 0.00023898 0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38229857 0.00033160 0.00039678 0.00000013 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36346356 0.00002948 0.00002774 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35872124 0.00001959 0.00002937 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.32010315 -0.00009500 -0.00010522 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31059004 0.00021019 0.00025703 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.06951295 -0.00006349 -0.00001762 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.06624123 -0.00055589 -0.00021741 0.00000012 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.96450934 -0.00003359 -0.00000975 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.90979196 0.00012029 0.00001931 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.76146431 -0.00103256 -0.00088295 0.00000091 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.69754023 -0.00030076 -0.00025577 0.00000008 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.68710011 0.00097585 0.00046045 0.00000045 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.68041595 -0.00070733 -0.00039197 0.00000028 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.66113367 0.00007782 0.00008803 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.59040684 0.00000049 0.00002441 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54209523 -0.00027845 -0.00029150 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44648240 0.00022165 0.00023800 0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44565492 -0.00008664 -0.00001794 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.43887872 -0.00019021 -0.00028071 0.00000005 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.39844247 -0.00008288 0.00002925 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.39757718 0.00040763 0.00045990 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.38973434 -0.00032178 -0.00038315 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.37089933 -0.00022874 -0.00025365 0.00000006 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36615701 -0.00007323 -0.00011435 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.32753892 -0.00036472 -0.00042387 0.00000015 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.31802581 -0.00019353 -0.00029056 0.00000006 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.07694872 -0.00097497 -0.00040963 0.00000040 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.07367700 0.00300716 0.00124231 0.00000374 VJTIM 1 Mu1.0001 In1.014 In1.012 -1.03801737 -0.00001107 -0.00000851 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.98329999 -0.00012715 -0.00007877 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.83497234 -0.00193944 -0.00154136 0.00000299 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.77104826 0.00097407 0.00083400 0.00000081 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.76060813 -0.00088055 -0.00076506 0.00000067 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.75392398 0.00122220 0.00101957 0.00000125 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.73464170 -0.00002354 -0.00002412 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.66391487 -0.00007848 -0.00009221 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.61560326 -0.00011612 -0.00010529 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.51999043 0.00028304 0.00028647 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.51916295 -0.00027818 -0.00027270 0.00000008 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.51238675 -0.00017476 -0.00014723 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.47195050 -0.00020941 -0.00020895 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.47108521 0.00018971 0.00021824 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.46324236 0.00001221 0.00004107 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.44440736 0.00031847 0.00034074 0.00000011 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.43966504 -0.00029891 -0.00033379 0.00000010 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.40104695 -0.00004425 -0.00002991 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.39153384 0.00034304 0.00040429 0.00000014 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.15045675 -0.00030331 -0.00022903 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.14718503 0.00058531 0.00043544 0.00000025 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.04770053 -0.00003179 -0.00005095 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.99298315 -0.00005070 0.00004725 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.84465550 0.00058809 0.00043265 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.78073142 -0.00077567 -0.00074768 0.00000058 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.77029129 0.00007517 0.00045440 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.76360714 0.00035999 0.00008880 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74432486 -0.00002730 -0.00004796 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.67359803 0.00008542 0.00007318 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62528642 0.00013047 0.00013767 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.52967359 -0.00024285 -0.00025798 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52884611 0.00014991 0.00006361 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52206991 0.00046588 0.00055378 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48163366 0.00000398 -0.00009199 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48076837 -0.00029946 -0.00033312 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47292552 0.00021174 0.00023881 0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45409052 -0.00033528 -0.00036981 0.00000012 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44934820 0.00004371 0.00007067 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41073010 0.00018996 0.00020532 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40121700 0.00017946 0.00029327 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.16013991 0.00067786 0.00052731 0.00000036 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.15686819 -0.00128050 -0.00102129 0.00000131 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.31140529 -0.00000760 -0.00000765 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.25668790 0.00000331 0.00000199 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.10836026 -0.00016055 -0.00009480 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.04443617 -0.00029661 -0.00007268 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.03399605 0.00009854 0.00002304 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.02731190 -0.00004037 -0.00000930 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.00802961 -0.00001954 -0.00000073 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.06269721 0.00000432 -0.00000170 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.11100882 -0.00002850 0.00001965 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20662165 0.00000969 -0.00000940 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20744914 -0.00000574 0.00000604 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21422533 0.00006770 -0.00006534 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25466159 -0.00005728 0.00007357 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25552687 0.00014917 -0.00013330 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26336972 0.00000161 -0.00000384 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.28220473 -0.00001818 0.00001749 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28694705 0.00018467 -0.00018324 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.33531499 -0.00000622 -0.00001338 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.28059761 0.00001154 -0.00001701 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.13226996 0.00005748 0.00005982 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.06834587 -0.00013400 -0.00002727 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.05790575 0.00007311 -0.00004578 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.05122160 -0.00030012 0.00001067 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.03193931 0.00003789 0.00000436 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.03878751 0.00006062 -0.00001328 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08709912 0.00004293 -0.00002168 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18271195 0.00007737 -0.00006639 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18353944 0.00004832 -0.00005437 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.19031563 0.00017055 -0.00016192 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23075189 0.00025381 -0.00023596 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.23161717 0.00015489 -0.00014650 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.23946002 0.00050787 -0.00048502 -0.00000025 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25829503 -0.00012910 0.00011750 -0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26303734 -0.00007656 0.00005420 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.88858450 0.00003575 0.00003847 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.83386712 -0.00001283 -0.00000962 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.68553947 0.00112770 0.00108512 0.00000122 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.62161539 0.00076074 0.00076096 0.00000058 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.61117527 -0.00028119 -0.00032040 0.00000009 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.60449111 0.00000067 -0.00000444 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.58520883 0.00003617 0.00003677 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.51448200 -0.00001568 -0.00002659 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46617039 0.00006029 0.00007100 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.37055756 -0.00006563 -0.00005162 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.36973008 0.00000683 -0.00000910 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36295388 -0.00002007 -0.00006229 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32251763 0.00008259 0.00012259 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32165234 -0.00018107 -0.00020631 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31380950 -0.00008097 -0.00005073 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29497449 0.00008653 0.00008294 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.29023217 -0.00034913 -0.00036135 0.00000013 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.25161408 -0.00053490 -0.00059914 0.00000032 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24210097 -0.00060451 -0.00067589 0.00000041 VJTIM 1 Mu1.0020 In1.015 In1.009 -0.00102388 0.00027447 0.00000154 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.00224784 -0.00030218 0.00000362 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.97049272 0.00002106 0.00002116 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.91577534 0.00006655 0.00005054 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.76744770 0.00067646 0.00064617 0.00000044 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.70352361 -0.00026890 -0.00023185 0.00000006 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.69308349 0.00023860 0.00020787 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.68639933 -0.00072745 -0.00065223 0.00000047 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.66711705 0.00003721 0.00003337 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.59639022 0.00002989 0.00002886 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54807861 0.00004422 0.00004179 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45246579 -0.00008386 -0.00008138 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45163830 -0.00002633 -0.00002065 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44486211 -0.00011165 -0.00012054 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40442585 0.00035489 0.00039683 0.00000014 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40356057 -0.00005425 -0.00004201 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39571772 0.00026094 0.00026836 0.00000007 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37688271 -0.00011680 -0.00013397 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37214039 -0.00007846 -0.00009752 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33352230 0.00015309 0.00017652 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32400919 -0.00028757 -0.00033586 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.08293210 0.00073581 0.00033656 0.00000025 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.07966038 -0.00012105 -0.00005564 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.97792849 -0.00000012 0.00000413 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.92321111 -0.00006960 -0.00002840 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.77488346 0.00060024 0.00044434 0.00000027 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.71095938 0.00031053 0.00024976 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.70051926 -0.00024690 -0.00007080 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.69383510 0.00091476 0.00064260 0.00000059 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.67455282 -0.00005691 -0.00004528 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.60382599 -0.00008872 -0.00010108 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55551438 -0.00010828 -0.00012272 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.45990155 -0.00013421 -0.00015571 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.45907407 0.00015217 0.00010537 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45229787 0.00023015 0.00019520 0.00000004 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41186162 -0.00066457 -0.00065844 0.00000044 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.41099633 -0.00020773 -0.00024483 0.00000005 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40315349 -0.00095968 -0.00099208 0.00000095 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38431848 0.00023458 0.00023800 0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.37957616 0.00011257 0.00013348 0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34095807 -0.00028573 -0.00032534 0.00000009 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33144496 0.00040254 0.00046576 0.00000019 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.09036787 -0.00085389 -0.00046796 0.00000040 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08709615 0.00041992 0.00022719 0.00000010 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.05143652 0.00000956 0.00001386 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.99671914 0.00004034 0.00002681 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.84839149 0.00091003 0.00072316 0.00000066 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.78446741 -0.00063389 -0.00053840 0.00000034 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.77402728 0.00023551 0.00020476 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.76734313 -0.00035762 -0.00028266 0.00000010 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.74806085 -0.00001127 -0.00001091 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.67733402 -0.00000290 -0.00000707 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.62902241 -0.00006691 -0.00008235 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53340958 -0.00013195 -0.00013387 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53258210 0.00014700 0.00011870 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52580590 0.00008359 0.00008581 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48536965 0.00004941 0.00006850 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48450436 0.00001366 0.00001049 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47666151 -0.00019097 -0.00020159 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45782651 -0.00001550 -0.00003937 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45308419 0.00029738 0.00029277 0.00000009 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41446610 0.00045003 0.00054226 0.00000024 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40495299 0.00028950 0.00037507 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.16387590 0.00028622 0.00019380 0.00000006 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.16060418 0.00052198 0.00041947 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.06111968 -0.00003625 -0.00001308 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.00640230 -0.00001049 -0.00004285 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.85807465 -0.00015996 -0.00009351 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.79415057 0.00040743 0.00036109 0.00000015 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.78371044 -0.00007291 -0.00020976 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.77702629 -0.00003211 0.00010821 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.75774401 0.00003765 0.00002773 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.68701718 0.00013429 0.00013566 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63870557 0.00003161 0.00001638 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54309274 -0.00003883 -0.00003029 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54226526 0.00032314 0.00035341 0.00000011 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53548906 0.00034459 0.00031315 0.00000011 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49505281 0.00055882 0.00059688 0.00000033 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49418752 0.00007973 0.00005110 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48634467 0.00071628 0.00066952 0.00000048 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46750967 -0.00009479 -0.00007187 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46276735 0.00010076 0.00008924 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42414925 -0.00031138 -0.00038573 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41463615 0.00001205 0.00005007 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.17355906 0.00059726 0.00055267 0.00000033 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.17028734 0.00018938 0.00011311 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.09238968 -0.00003206 -0.00001610 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.03767230 0.00003653 -0.00000386 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.88934465 0.00069497 0.00043259 0.00000030 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.82542056 -0.00034127 -0.00028181 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.81498044 0.00020584 0.00016001 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.80829629 -0.00041992 -0.00031843 0.00000013 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.78901400 0.00004535 0.00003535 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.71828718 0.00011039 0.00011292 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.66997557 0.00002060 0.00001341 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57436274 -0.00036451 -0.00034735 0.00000013 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57353525 0.00062550 0.00058739 0.00000037 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56675906 0.00061667 0.00058355 0.00000036 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52632280 0.00056603 0.00062926 0.00000036 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52545752 -0.00037384 -0.00042861 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51761467 0.00027675 0.00019232 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.49877966 -0.00013777 -0.00013240 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49403734 0.00005562 0.00007648 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45541925 0.00022142 0.00026124 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44590615 -0.00012777 -0.00016408 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.20482905 0.00068800 0.00063566 0.00000044 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.20155734 0.00021663 0.00017349 0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.34177748 0.00001942 0.00001950 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.28706010 0.00001070 0.00001114 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.13873246 -0.00014261 -0.00011177 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.07480837 -0.00030242 -0.00012666 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.06436825 -0.00010812 -0.00004583 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.05768409 -0.00024946 -0.00010085 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.03840181 -0.00001790 -0.00000212 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.03232502 -0.00003360 0.00000450 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.08063663 -0.00007117 0.00002993 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17624946 0.00002471 -0.00001372 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17707694 0.00000938 -0.00001173 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18385313 0.00007270 -0.00006673 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22428939 -0.00001040 0.00000856 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22515468 0.00014730 -0.00013699 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.23299752 -0.00002941 0.00003936 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.25183253 0.00021021 -0.00020656 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25657485 0.00024841 -0.00022587 -0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29519294 0.00048023 -0.00053007 -0.00000025 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.36568718 0.00005396 0.00003072 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.31096980 0.00003226 -0.00000006 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.16264216 -0.00021839 -0.00016891 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.09871807 -0.00010728 -0.00001797 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.08827795 -0.00016882 -0.00000674 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.08159379 -0.00044405 0.00012267 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.06231151 0.00002398 -0.00000266 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.00841532 -0.00007190 0.00000401 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05672693 -0.00007506 0.00002557 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15233975 0.00004416 -0.00004046 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.15316724 -0.00003669 0.00004947 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.15994343 -0.00006715 0.00009654 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.20037969 -0.00025775 0.00024117 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.20124497 0.00011281 -0.00009807 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.20908782 -0.00025255 0.00025231 -0.00000006 VJTIM 1 Mu1.0016 In1.016 In1.008 0.22792283 0.00018377 -0.00018315 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.23266515 -0.00011490 0.00007429 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.27128324 0.00026197 -0.00025082 -0.00000007 VJTIM 1 Mu1.0019 In1.016 In1.008 0.28079635 -0.00016717 0.00021303 -0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.91895670 -0.00005324 -0.00003767 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.86423932 -0.00002611 -0.00001584 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.71591167 0.00084932 0.00080927 0.00000069 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.65198759 0.00084537 0.00084190 0.00000071 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.64154746 0.00034758 0.00031987 0.00000011 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.63486331 0.00065167 0.00062946 0.00000041 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.61558102 0.00002081 0.00001712 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.54485420 0.00003570 0.00002334 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49654259 0.00012002 0.00013809 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.40092976 -0.00001754 -0.00000303 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40010228 0.00000553 0.00001061 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39332608 -0.00007164 -0.00010848 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35288983 0.00015551 0.00019325 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.35202454 -0.00011831 -0.00016526 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34418169 -0.00001726 0.00005373 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32534669 -0.00025039 -0.00032811 0.00000008 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.32060437 -0.00052295 -0.00054487 0.00000028 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.28198627 -0.00093249 -0.00106218 0.00000099 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27247317 -0.00063555 -0.00072093 0.00000046 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.03139608 -0.00008305 -0.00001298 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02812436 -0.00076161 -0.00011681 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.010 -1.00086492 0.00008887 0.00006999 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.94614754 0.00009194 0.00007458 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.79781989 -0.00009499 -0.00009066 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.73389581 -0.00005906 -0.00001146 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.72345568 -0.00015135 -0.00012566 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.71677153 -0.00120395 -0.00110914 0.00000134 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.69748925 0.00006194 0.00006914 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.62676242 -0.00003430 -0.00002481 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57845081 0.00001009 0.00000803 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48283798 -0.00005253 -0.00002874 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48201050 0.00004091 0.00005222 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47523430 -0.00011122 -0.00011549 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43479805 -0.00024795 -0.00023432 0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43393276 -0.00004221 -0.00004138 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42608991 -0.00038858 -0.00036939 0.00000014 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40725491 -0.00000584 -0.00000468 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40251259 -0.00022607 -0.00024847 0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36389450 -0.00005961 -0.00007564 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35438139 -0.00048841 -0.00059386 0.00000029 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.11330430 -0.00058349 -0.00037346 0.00000022 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.11003258 0.00002390 0.00007321 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.00830069 -0.00017916 -0.00009479 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.95358331 -0.00010257 -0.00005735 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.80525566 0.00224712 0.00201314 0.00000452 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.74133158 0.00049893 0.00039472 0.00000020 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.73089145 0.00097623 0.00074063 0.00000072 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.72420730 0.00174306 0.00115306 0.00000201 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.70492501 -0.00007665 -0.00006482 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.63419819 0.00020159 0.00017511 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58588658 0.00023646 0.00022741 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.49027375 -0.00010709 -0.00013363 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.48944627 0.00013140 0.00014585 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48267007 0.00026316 0.00027593 0.00000007 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44223382 0.00084440 0.00094514 0.00000080 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.44136853 -0.00023050 -0.00026072 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43352568 0.00101335 0.00111981 0.00000113 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41469068 -0.00045621 -0.00054582 0.00000025 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.40994836 0.00030073 0.00032773 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37133026 -0.00078864 -0.00091759 0.00000072 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36181716 0.00020359 0.00026971 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.12074007 0.00111384 0.00077717 0.00000087 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.11746835 -0.00166843 -0.00111043 0.00000185 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.08180872 0.00001298 0.00001270 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.02709134 0.00005744 0.00003821 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.87876369 0.00055842 0.00042489 0.00000024 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.81483961 -0.00025412 -0.00023880 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.80439948 0.00030342 0.00023270 0.00000007 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.79771533 -0.00053463 -0.00044370 0.00000024 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.77843304 -0.00001611 -0.00000748 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.70770622 -0.00002312 -0.00002767 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.65939461 0.00004876 0.00002860 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56378178 -0.00004843 -0.00004078 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56295430 0.00017655 0.00013966 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55617810 0.00000384 0.00000707 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51574185 -0.00007098 -0.00003650 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51487656 -0.00000596 -0.00000621 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50703371 -0.00014888 -0.00012530 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.48819871 0.00014173 0.00014708 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48345639 0.00037913 0.00036291 0.00000014 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44483829 0.00018247 0.00022299 0.00000004 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43532519 -0.00020652 -0.00022521 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19424810 -0.00053024 -0.00047523 0.00000025 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.19097638 -0.00024276 -0.00014879 0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.09149188 0.00010806 0.00002596 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.03677450 0.00009070 0.00002251 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.88844685 -0.00084451 -0.00063432 0.00000054 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.82452277 -0.00006907 -0.00008128 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.81408264 -0.00016892 -0.00001677 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.80739849 -0.00071542 -0.00027466 0.00000020 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.78811620 0.00001597 0.00001642 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.71738938 -0.00017842 -0.00012101 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.66907777 -0.00016577 -0.00015732 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57346494 0.00014077 0.00013420 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57263745 -0.00051952 -0.00049945 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56586126 -0.00100066 -0.00106075 0.00000106 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52542500 -0.00061656 -0.00065726 0.00000041 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52455972 0.00008237 0.00007081 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51671687 -0.00087768 -0.00101349 0.00000089 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.49788186 0.00014057 0.00017721 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49313955 0.00014017 0.00011777 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45452145 0.00015053 0.00015547 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44500835 -0.00061062 -0.00069827 0.00000043 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20393126 -0.00066069 -0.00068529 0.00000045 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.20065954 0.00179786 0.00169257 0.00000304 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.12276187 0.00010865 0.00007874 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.06804449 0.00017642 0.00007940 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.91971685 0.00412420 0.00328377 0.00001354 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.85579276 -0.00097092 -0.00077318 0.00000075 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.84535264 0.00093014 0.00069605 0.00000065 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.83866848 -0.00144708 -0.00110626 0.00000160 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.81938620 0.00001707 0.00002705 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.74865937 -0.00009402 -0.00004754 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.70034776 -0.00016977 -0.00014158 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60473493 -0.00018335 -0.00016052 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60390745 -0.00019963 -0.00027896 0.00000006 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.59713126 -0.00075402 -0.00085642 0.00000065 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.55669500 -0.00039542 -0.00025517 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55582971 -0.00026139 -0.00031122 0.00000008 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.54798687 -0.00086576 -0.00094069 0.00000081 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.52915186 -0.00009284 -0.00007260 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52440954 0.00030281 0.00031425 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48579145 0.00013660 0.00014292 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47627834 -0.00010568 -0.00015724 0.00000002 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23520125 -0.00026574 -0.00033016 0.00000009 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.23192953 0.00167950 0.00164431 0.00000276 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.13618102 -0.00002323 -0.00003247 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.08146364 -0.00003034 -0.00001762 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.93313600 -0.00170442 -0.00141118 0.00000241 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.86921191 0.00055045 0.00042540 0.00000023 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.85877179 -0.00017386 -0.00012244 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.85208763 0.00040057 0.00029671 0.00000012 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.83280535 0.00001828 0.00002358 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.76207852 -0.00006509 -0.00004912 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.71376691 -0.00008906 -0.00008384 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61815408 0.00002805 0.00003915 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.61732660 0.00030249 0.00028965 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.61055041 0.00043697 0.00044043 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.57011415 -0.00061372 -0.00060283 0.00000037 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.56924886 0.00002128 0.00002980 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.56140602 -0.00073759 -0.00068947 0.00000051 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.54257101 0.00019525 0.00020029 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.53782869 -0.00020605 -0.00019083 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.49921060 -0.00038996 -0.00044680 0.00000017 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.48969749 -0.00035780 -0.00043303 0.00000015 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24862040 -0.00119937 -0.00129480 0.00000155 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24534868 0.00079025 0.00089635 0.00000071 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.35430449 0.00002161 0.00002232 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.29958711 -0.00002171 -0.00002339 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.15125946 0.00016289 0.00012175 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.08733538 0.00001455 0.00000358 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.07689525 -0.00038577 -0.00018395 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.07021110 0.00004288 0.00000661 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.05092881 -0.00001347 -0.00000246 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.01979801 -0.00002906 0.00000209 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06810962 -0.00004156 0.00001544 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16372245 -0.00005189 0.00003873 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16454993 0.00001940 -0.00001137 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.17132613 0.00000572 -0.00000512 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.21176238 0.00019508 -0.00017166 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21262767 -0.00003514 0.00003262 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.22047052 0.00011044 -0.00011362 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23930552 0.00025277 -0.00023289 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24404784 0.00004419 -0.00004395 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28266594 0.00038179 -0.00041897 -0.00000016 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29217904 0.00032423 -0.00033490 -0.00000011 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.37821419 0.00004275 0.00001634 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.32349681 -0.00000409 0.00000991 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.17516916 -0.00010442 -0.00010188 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.11124508 0.00005467 0.00003141 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.10080495 -0.00033071 0.00011710 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.09412080 -0.00017223 0.00001037 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.07483851 0.00001558 0.00000019 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 -0.00411169 -0.00005282 -0.00000152 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04419992 0.00000390 -0.00000207 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.13981275 -0.00000189 0.00000325 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.14064023 0.00002027 -0.00000290 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14741643 0.00000500 0.00000893 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18785268 -0.00010183 0.00011202 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.008 0.18871797 -0.00002041 0.00002195 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19656082 -0.00010096 0.00013315 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21539582 0.00017367 -0.00014309 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22013814 -0.00015645 0.00013857 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.25875624 0.00022143 -0.00021885 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26826934 -0.00028350 0.00022277 -0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.93148371 -0.00008444 -0.00009860 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.87676632 0.00006013 0.00003334 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.72843868 -0.00122483 -0.00115084 0.00000141 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.66451459 -0.00002087 -0.00000072 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.65407447 0.00107005 0.00113063 0.00000121 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.64739031 -0.00002906 0.00004019 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.62810803 0.00002123 0.00003427 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.55738120 0.00005526 0.00008326 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.50906959 0.00006446 0.00007312 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41345677 0.00007836 0.00009695 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.41262928 -0.00003354 -0.00003143 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 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VJTIM 1 Mu1.0004 In1.017 In1.010 -0.74642281 0.00019240 0.00019885 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.73598269 -0.00061185 -0.00046911 0.00000029 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.72929854 -0.00020045 -0.00013347 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.71001625 0.00003240 0.00003214 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.63928943 -0.00004790 -0.00001394 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59097782 -0.00001696 -0.00000007 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49536499 0.00009526 0.00011006 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49453750 -0.00004593 -0.00003886 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48776131 0.00000627 -0.00001513 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44732505 -0.00033469 -0.00039983 0.00000013 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44645977 0.00006901 0.00008115 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.43861692 -0.00023068 -0.00034253 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.41978191 0.00010806 0.00013375 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41503959 -0.00019288 -0.00022458 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37642150 -0.00008150 -0.00009539 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36690840 -0.00040729 -0.00048798 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.12583130 -0.00041582 -0.00026146 0.00000011 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.12255959 0.00025336 0.00015085 0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.02082770 -0.00013705 -0.00007509 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.96611031 -0.00000268 0.00001082 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.81778267 0.00077065 0.00071942 0.00000055 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.75385858 0.00010799 0.00008235 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.74341846 0.00120150 0.00074234 0.00000089 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.73673430 0.00075734 0.00052686 0.00000040 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.71745202 -0.00004637 -0.00004145 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.64672520 0.00015263 0.00012812 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.59841358 0.00007990 0.00006918 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50280076 0.00011032 0.00008907 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.50197327 -0.00002574 -0.00000776 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49519708 -0.00000563 0.00001315 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45476082 0.00048988 0.00052738 0.00000026 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45389554 0.00008810 0.00010491 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44605269 0.00056604 0.00066864 0.00000038 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42721768 -0.00047590 -0.00052179 0.00000025 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42247536 0.00023648 0.00028178 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38385727 -0.00060021 -0.00071694 0.00000043 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37434416 0.00055271 0.00067423 0.00000037 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13326707 0.00012720 0.00015993 0.00000002 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.12999536 -0.00062505 -0.00043119 0.00000027 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.09433572 -0.00000673 -0.00002171 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.03961834 -0.00004729 -0.00003769 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.89129070 -0.00100304 -0.00077941 0.00000078 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.82736661 0.00040029 0.00030917 0.00000012 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.81692649 -0.00043737 -0.00035751 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.81024233 0.00035348 0.00030551 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.79096005 -0.00002542 -0.00002256 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.72023322 -0.00001993 0.00000292 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67192161 0.00002914 0.00004068 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57630878 0.00016092 0.00012106 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57548130 -0.00004443 -0.00004447 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 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Mu1.0004 In1.017 In1.013 -0.83704977 -0.00047487 -0.00044496 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.82660965 -0.00015706 0.00021662 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.81992549 -0.00023469 -0.00014392 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.80064321 -0.00005726 -0.00003999 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.72991638 -0.00005496 -0.00003848 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68160477 0.00007056 0.00006943 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58599194 -0.00011344 -0.00009435 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58516446 -0.00021474 -0.00028770 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.57838827 -0.00025321 -0.00026978 0.00000007 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.53795201 -0.00043282 -0.00054862 0.00000024 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53708672 -0.00011466 -0.00012536 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.52924388 -0.00073265 -0.00083359 0.00000061 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.51040887 -0.00013600 -0.00009909 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50566655 0.00020798 0.00019757 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46704846 0.00022948 0.00025124 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45753535 0.00039067 0.00039112 0.00000015 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21645826 -0.00001840 -0.00009524 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21318654 -0.00125000 -0.00109298 0.00000137 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.13528888 0.00005997 0.00002225 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.08057150 0.00008593 0.00009927 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.93224385 0.00264986 0.00209194 0.00000554 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.86831977 -0.00053280 -0.00043111 0.00000023 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.85787964 0.00047164 0.00045792 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.85119549 -0.00088045 -0.00072516 0.00000064 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.83191320 -0.00003062 -0.00002579 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.76118638 -0.00002922 -0.00001866 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71287477 0.00026209 0.00022467 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.61726194 -0.00018667 -0.00013141 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61643446 -0.00019631 -0.00027148 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.60965826 -0.00033714 -0.00033472 0.00000011 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.56922201 0.00012296 -0.00008013 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.56835672 -0.00013856 -0.00013117 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.56051387 -0.00006853 -0.00003709 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.54167887 -0.00004916 -0.00007439 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53693655 0.00006673 0.00006863 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.49831845 0.00006306 0.00006509 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48880535 -0.00038342 -0.00040234 0.00000015 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24772826 0.00050135 0.00050612 0.00000025 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24445654 -0.00244059 -0.00237123 0.00000579 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.14870803 -0.00005230 -0.00004272 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.09399065 -0.00005596 -0.00005304 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.94566300 -0.00159126 -0.00117773 0.00000187 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.88173892 0.00048888 0.00038377 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.87129879 -0.00021458 -0.00019683 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.86461464 0.00043025 0.00035153 0.00000015 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.84533235 0.00002731 0.00001532 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.77460553 0.00010826 0.00010773 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72629392 0.00003674 0.00005520 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.63068109 0.00022925 0.00016879 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.62985361 -0.00005323 0.00000352 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62307741 0.00006712 0.00006922 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58264116 0.00044601 0.00038742 0.00000017 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.58177587 0.00011986 0.00013669 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57393302 0.00089775 0.00077550 0.00000070 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.55509802 -0.00012676 -0.00008482 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.55035570 -0.00012351 -0.00011550 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.51173760 -0.00034464 -0.00038858 0.00000013 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.50222450 -0.00000972 -0.00002415 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.26114741 0.00069220 0.00082977 0.00000057 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25787569 0.00003724 -0.00010688 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.17908023 -0.00000214 -0.00004430 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.12436285 -0.00007728 -0.00006765 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.97603520 -0.00301738 -0.00235446 0.00000710 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.91211111 0.00052964 0.00040195 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.90167099 -0.00065634 -0.00043846 0.00000029 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.89498684 0.00083490 0.00072263 0.00000060 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.87570455 -0.00000801 -0.00000135 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.80497773 -0.00017035 -0.00010326 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.75666612 -0.00030478 -0.00024160 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.66105329 0.00027226 0.00022296 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.66022580 -0.00001153 -0.00000645 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.65344961 0.00022133 0.00015650 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.61301335 -0.00092404 -0.00098385 0.00000091 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.61214807 0.00017149 0.00018658 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.60430522 -0.00104051 -0.00113706 0.00000118 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.58547021 0.00051887 0.00051156 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.58072789 -0.00027168 -0.00024247 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.54210980 -0.00010037 -0.00010175 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.53259670 0.00034404 0.00033781 0.00000012 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.29151960 -0.00172780 -0.00190468 0.00000329 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.28824789 0.00203919 0.00221682 0.00000452 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.17468659 0.00000802 0.00000915 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.11996921 0.00000032 0.00000276 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.02835844 -0.00001683 0.00000223 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.09228252 -0.00046043 0.00024149 -0.00000011 VJTIM 1 Mu1.0005 In2.004 In2.003 0.10272265 -0.00010263 0.00005630 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.10940680 -0.00007978 0.00004686 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.12868908 0.00001335 -0.00001595 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.19941591 0.00003530 -0.00005777 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24772752 0.00001780 -0.00002640 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.24813960 -0.00001325 -0.00001043 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.19342222 0.00000276 0.00000441 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.04509457 0.00001897 0.00000418 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.01882951 0.00059989 -0.00007133 -0.00000004 VJTIM 1 Mu1.0005 In2.005 In2.003 0.02926964 0.00013433 -0.00002171 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.03595379 0.00009586 -0.00002038 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05523608 -0.00000279 -0.00000232 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.12596290 -0.00000906 -0.00001393 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17427451 -0.00000247 -0.00000463 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.26988734 -0.00001223 0.00001661 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27071482 -0.00001470 0.00002086 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27749102 -0.00004005 0.00003574 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.87005581 0.00001167 0.00000810 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.81533843 0.00002418 0.00002430 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.66701078 -0.00020914 -0.00021113 0.00000004 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.60308669 -0.00394452 -0.00397193 0.00001567 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.59264657 0.00007052 0.00008464 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.58596242 -0.00034399 -0.00037134 0.00000013 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.56668013 -0.00002791 -0.00002159 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.49595331 -0.00003876 -0.00001517 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.44764170 -0.00000656 -0.00000280 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.35202887 0.00005361 0.00006788 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.35120138 -0.00002681 -0.00001870 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 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0.00000030 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.45735127 -0.00025334 -0.00028549 0.00000007 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.21627418 0.00147862 0.00134790 0.00000199 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.21300246 -0.00037969 -0.00033094 0.00000013 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.12077855 0.00000900 0.00000382 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.06606117 -0.00002450 -0.00001894 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.91773352 -0.00018095 -0.00013669 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.85380944 0.00190781 0.00158343 0.00000302 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.84336932 -0.00022531 -0.00018657 0.00000004 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.83668516 0.00015272 0.00013919 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.81740288 0.00002414 0.00001751 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.74667605 0.00002716 0.00000435 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.69836444 -0.00002296 -0.00002721 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 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VJTIM 1 Mu1.0002 In2.009 In2.003 -0.31890825 0.00002726 0.00002859 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.17058060 -0.00006037 -0.00003783 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.10665652 -0.00054198 -0.00030111 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.09621639 0.00040824 0.00019729 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.08953224 -0.00028814 -0.00013476 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.07024996 0.00000253 0.00000097 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.00047687 0.00004099 -0.00000009 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.04878848 -0.00000064 0.00000085 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14440131 0.00007961 -0.00005818 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14522879 -0.00001953 0.00001648 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15200499 0.00006338 -0.00004372 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19244124 -0.00024760 0.00020365 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19330653 0.00035628 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1 Mu1.0021 In2.009 In2.004 -0.10470950 -0.00071604 -0.00036840 0.00000026 VJTIM 1 Mu1.0001 In2.009 In2.005 -1.06899485 -0.00001243 -0.00000523 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.005 -1.01427747 0.00001395 0.00001110 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.86594982 -0.00024721 -0.00016872 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.80202573 -0.00002062 0.00002080 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.79158561 0.00024751 0.00022223 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.78490146 -0.00005991 -0.00006858 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.76561917 -0.00000535 0.00000217 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.69489235 0.00000924 0.00003864 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.64658074 0.00000324 0.00000975 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.55096791 0.00013448 0.00010082 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.55014042 -0.00011379 -0.00009448 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.54336423 -0.00003521 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In2.006 -0.85546427 0.00198546 0.00167343 0.00000332 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.84502414 -0.00150485 -0.00122663 0.00000185 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.83833999 0.00121782 0.00102882 0.00000125 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.81905770 0.00003053 0.00002982 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.74833088 -0.00011599 -0.00008436 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.70001927 -0.00015283 -0.00012872 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.60440644 0.00067723 0.00069383 0.00000047 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.60357896 -0.00065679 -0.00062211 0.00000041 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.59680276 -0.00026667 -0.00021150 0.00000006 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.55636651 -0.00031431 -0.00036231 0.00000011 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.55550122 0.00065644 0.00072202 0.00000047 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.54765837 0.00057639 0.00060930 0.00000035 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.52882337 0.00057853 0.00059697 0.00000035 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.52408105 -0.00085203 -0.00088099 0.00000075 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.48546295 -0.00010107 -0.00009118 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.47594985 0.00013263 0.00012789 0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.23487276 -0.00091083 -0.00083827 0.00000076 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.23160104 0.00083487 0.00077078 0.00000064 VJTIM 1 Mu1.0001 In2.009 In2.007 -1.13937713 -0.00000105 -0.00000122 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -1.08465975 0.00001765 0.00001253 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.93633210 0.00063610 0.00046088 0.00000029 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.87240802 -0.00000161 -0.00001950 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.86196790 0.00001302 0.00000849 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.85528374 -0.00004894 -0.00004363 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.83600146 -0.00000505 -0.00001070 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.76527463 0.00000809 -0.00000390 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.71696302 0.00003431 0.00002903 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.62135019 -0.00032234 -0.00029229 0.00000009 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.62052271 0.00026749 0.00022928 0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.61374651 0.00005826 0.00006408 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.57331026 0.00013731 0.00014873 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.57244497 -0.00027279 -0.00029979 0.00000008 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.56460213 -0.00017460 -0.00017892 0.00000003 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.54576712 0.00001151 0.00000946 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.54102480 0.00001664 0.00001554 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.50240671 0.00000081 -0.00000363 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.49289360 0.00000867 0.00001108 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.25181651 0.00036728 0.00034154 0.00000013 VJTIM 1 Mu1.0021 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0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.60981543 0.00010089 0.00010269 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.60895014 -0.00014537 -0.00013263 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.60110729 -0.00003542 -0.00003950 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58227229 0.00013445 0.00012589 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.57752997 -0.00017342 -0.00016214 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.53891187 -0.00003583 -0.00002459 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.52939877 0.00004191 0.00004105 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.28832168 0.00000962 0.00002343 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.28504996 -0.00008899 -0.00009773 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.003 4.21251525 0.15745121 -0.03748136 -0.00590149 VJTIM 2 Mu2.0007 In2.001 In1.004 4.21897622 -0.13532659 0.03217709 -0.00435442 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16321501 0.12740339 -0.03080738 -0.00392496 VJTIM 2 Mu2.0022 In2.002 In1.005 4.21067977 -0.13273807 0.03172746 -0.00421144 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21164844 0.12970841 -0.03099993 -0.00402095 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.07142008 0.00001096 0.00000489 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.04809973 0.00002096 0.00000704 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.08468430 -0.00014379 0.00007464 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.09153661 -0.00018145 0.00010149 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.15438322 -0.00070300 0.00063572 -0.00000045 VJTIM 2 Mu2.0006 In2.003 In1.009 0.16122736 -0.00065113 0.00060621 -0.00000039 VJTIM 2 Mu2.0007 In2.003 In1.009 0.16558565 -0.00013850 0.00013451 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.23550185 0.00014540 -0.00016282 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26216925 -0.00000416 0.00000458 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.15332830 0.00000538 0.00000702 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.13000795 -0.00002401 -0.00001575 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.00277608 -0.00010341 0.00000191 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.00962839 -0.00012918 0.00000825 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.07247500 -0.00030808 0.00014567 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.07931913 -0.00064607 0.00032223 -0.00000021 VJTIM 2 Mu2.0007 In2.003 In1.010 0.08367743 -0.00022578 0.00012890 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.010 0.15359363 -0.00023124 0.00023251 -0.00000005 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18026103 -0.00001768 0.00001481 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23947777 -0.00000024 -0.00000773 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.16076407 -0.00001569 -0.00001434 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.13744372 0.00000468 0.00000077 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.00465969 -0.00003938 -0.00000110 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.00219262 -0.00004619 0.00000059 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06503923 -0.00112598 0.00045164 -0.00000051 VJTIM 2 Mu2.0006 In2.003 In1.011 0.07188336 0.00022116 -0.00011330 -0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.011 0.07624166 0.00009242 -0.00005552 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.011 0.14615786 0.00008903 -0.00016143 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.011 0.17282526 0.00000232 -0.00000523 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.011 0.23204200 -0.00006724 0.00007479 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.23427210 -0.00001132 -0.00001303 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.21095175 -0.00001606 -0.00000797 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.07816771 0.00001984 0.00000719 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.07131541 0.00001258 0.00000185 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 -0.00846880 -0.00052375 -0.00002286 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.012 -0.00162466 -0.00067238 -0.00000640 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.012 0.00273363 -0.00002266 -0.00000035 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.07264983 -0.00014363 0.00006791 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.09931724 -0.00001017 0.00000426 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.15853397 -0.00005013 0.00003762 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24257138 -0.00019263 0.00017395 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24423381 0.00010052 -0.00009234 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.24942754 -0.00007898 0.00007384 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29146756 -0.00028473 0.00028207 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29179836 -0.00003815 0.00003578 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29829934 0.00022876 -0.00024221 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.24395526 -0.00002239 -0.00002804 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.22063490 -0.00000966 -0.00000343 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.08785087 0.00006006 0.00003604 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.08099857 -0.00011361 -0.00005509 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.01815196 0.00019221 0.00001422 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.01130782 0.00014462 0.00000914 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.00694953 0.00029451 0.00001392 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.06296667 -0.00024850 0.00011287 -0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.013 0.08963408 0.00001414 -0.00000610 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14885081 0.00012009 -0.00010279 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23288822 0.00007456 -0.00005682 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23455065 -0.00012188 0.00010424 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.23974438 0.00007126 -0.00006833 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28178440 0.00016143 -0.00014986 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28211520 0.00011138 -0.00011001 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28861618 -0.00028498 0.00027956 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.27522525 -0.00001609 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0.25051441 -0.00034265 0.00031519 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.014 0.25084520 0.00022268 -0.00020973 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25734618 -0.00010528 0.00009618 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27257250 0.00016190 -0.00018791 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28297652 0.00020522 -0.00020640 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.28864441 0.00000470 0.00000518 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.26532405 0.00000672 0.00001442 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.13254002 0.00009720 0.00006804 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.12568772 0.00004477 0.00002806 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.06284110 0.00057437 0.00023403 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.05599697 -0.00075679 -0.00023386 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.05163868 -0.00015238 -0.00003734 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.01827753 0.00003246 -0.00000394 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04494493 0.00001091 -0.00000315 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10416167 -0.00004893 0.00002487 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18819907 -0.00007023 0.00005627 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.18986151 0.00011278 -0.00010026 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19505524 -0.00010924 0.00009721 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23709526 -0.00030294 0.00028310 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23742605 -0.00010060 0.00009726 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24392703 0.00045892 -0.00042489 -0.00000019 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25915335 -0.00016874 0.00017143 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.26955737 -0.00001148 0.00000601 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.31901660 0.00000140 0.00000050 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.29569625 -0.00001304 -0.00000783 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.16291222 -0.00011276 -0.00010589 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.15605991 -0.00019397 -0.00017346 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.09321330 -0.00049381 -0.00028083 0.00000014 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.08636917 -0.00163963 -0.00086264 0.00000141 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.08201087 -0.00017071 -0.00006640 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.01209467 -0.00020431 -0.00001657 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.01457273 -0.00003092 0.00000244 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.07378947 0.00000984 -0.00001117 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.15782687 0.00003109 -0.00002568 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.15948931 0.00003974 -0.00003003 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.16468304 -0.00002056 0.00002389 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20672306 0.00025703 -0.00023045 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20705386 -0.00011031 0.00009690 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.21355484 -0.00026997 0.00025954 -0.00000007 VJTIM 2 Mu2.0017 In2.003 In1.016 0.22878115 -0.00030756 0.00028516 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.23918517 0.00015320 -0.00015150 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27652244 -0.00032043 0.00031331 -0.00000010 VJTIM 2 Mu2.0020 In2.003 In1.016 0.28818464 -0.00031267 0.00032795 -0.00000010 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.33154361 -0.00001449 -0.00001593 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.30822325 -0.00001918 -0.00000941 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.17543922 -0.00016302 -0.00014798 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.16858692 -0.00012228 -0.00011175 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.10574030 -0.00155532 -0.00093119 0.00000145 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.09889617 -0.00026717 -0.00017278 0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.09453788 0.00002617 0.00001361 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.02462168 -0.00019359 -0.00003081 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.00204573 -0.00004152 0.00000052 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.06126246 -0.00006679 0.00002350 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14529987 -0.00008143 0.00006534 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14696231 0.00001017 -0.00000378 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.15215603 0.00004945 -0.00003536 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19419605 -0.00009071 0.00005500 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19452685 -0.00004442 0.00004505 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.20102783 -0.00017634 0.00016751 -0.00000003 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21625414 0.00000043 0.00000751 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22665816 0.00021296 -0.00019325 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26399543 -0.00016443 0.00021415 -0.00000004 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27565763 -0.00023001 0.00024529 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.11615707 0.00000530 0.00000465 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.09283672 0.00002072 0.00001007 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.03994731 -0.00013733 0.00003301 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.04679962 -0.00017966 0.00005192 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.10964623 -0.00037437 0.00025263 -0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.007 0.11649036 -0.00028467 0.00019125 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.007 0.12084866 -0.00000427 -0.00000875 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.19076486 0.00022244 -0.00030493 -0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21743226 -0.00000521 0.00000395 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27664900 -0.00001090 0.00002590 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.14006677 -0.00000914 -0.00000158 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.11674642 0.00004710 -0.00001851 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.01603761 0.00000947 -0.00000007 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.02288992 0.00002760 -0.00000511 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.08573653 -0.00023296 0.00015526 -0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.008 0.09258066 0.00030410 -0.00015677 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.008 0.09693896 0.00026500 0.00006200 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.008 0.16685516 0.00041484 0.00067348 0.00000028 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19352256 0.00002007 -0.00000986 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25273930 -0.00009165 0.00009668 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.69333629 -0.00000941 -0.00000296 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.67001593 -0.00007564 -0.00009116 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.53723190 0.00074539 0.00079531 0.00000059 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.53037960 0.00097896 0.00108245 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.46753299 0.00248804 0.00283250 0.00000705 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.46068885 0.00268383 0.00307341 0.00000825 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.45633056 0.00016200 0.00019512 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38641436 -0.00047895 -0.00066100 0.00000032 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35974695 0.00001591 0.00001710 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.30053022 -0.00002974 -0.00004667 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21649281 -0.00000061 0.00002557 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21483038 -0.00001276 -0.00000968 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.20963665 -0.00001823 0.00000872 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16759663 -0.00018512 -0.00019417 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16726583 0.00006283 0.00007012 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.16076485 0.00033066 0.00030574 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14553854 -0.00000482 -0.00001069 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13513452 0.00001237 0.00002024 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09779725 -0.00005816 -0.00004549 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08613505 -0.00002817 -0.00001107 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10686943 -0.00000058 0.00000206 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15433419 -0.00040542 0.00035087 -0.00000014 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15585356 -0.00050552 0.00043337 -0.00000022 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20325566 0.00013589 -0.00011996 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.77524451 -0.00003040 -0.00001475 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.75192416 0.00007939 0.00004433 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.61914013 0.00037608 0.00037832 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.61228782 0.00083117 0.00084836 0.00000071 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.54944121 0.00125003 0.00135676 0.00000170 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54259708 0.00296629 0.00327634 0.00000972 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.53823878 0.00084123 0.00088645 0.00000075 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46832258 0.00099669 0.00088988 0.00000089 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44165518 0.00004065 0.00005669 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38243844 -0.00001730 -0.00004663 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29840103 -0.00002973 -0.00000910 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29673860 0.00002602 0.00000218 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29154487 -0.00002271 -0.00001211 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24950485 -0.00009421 -0.00007868 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24917405 0.00008293 0.00008648 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24267307 0.00018956 0.00021550 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22744676 0.00019720 0.00018836 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21704274 -0.00014952 -0.00013841 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.17970547 0.00061470 0.00055305 0.00000034 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16804327 0.00026773 0.00025529 0.00000007 VJTIM 2 Mu2.0021 In2.004 In1.010 0.02496121 0.00009377 -0.00001489 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.07242597 -0.00013531 0.00005908 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.07394534 0.00035264 -0.00013251 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.010 0.12134744 -0.00107147 0.00074797 -0.00000080 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.78268028 0.00002196 0.00000157 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.75935992 -0.00001653 0.00008647 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.62657589 0.00078360 0.00077520 0.00000061 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.61972359 -0.00015884 -0.00017307 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.55687698 0.00408189 0.00443617 0.00001811 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55003284 -0.00130047 -0.00144297 0.00000188 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.54567455 -0.00035422 -0.00012303 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.47575835 -0.00043905 0.00052668 -0.00000023 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44909094 -0.00004313 -0.00005259 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.38987421 0.00024115 0.00029261 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30583680 -0.00003692 0.00000074 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30417437 -0.00003713 -0.00003645 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29898064 -0.00003936 -0.00005303 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25694062 0.00009109 0.00008792 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25660982 -0.00007871 -0.00001495 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.25010884 -0.00003962 -0.00008315 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23488253 -0.00007160 -0.00007797 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22447851 -0.00018744 -0.00021019 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18714124 -0.00017802 -0.00023036 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17547904 0.00068942 0.00055925 0.00000039 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01752544 -0.00024278 0.00002759 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.011 0.06499020 0.00085606 -0.00029075 -0.00000025 VJTIM 2 Mu2.0023 In2.004 In1.011 0.06650957 -0.00030373 0.00012265 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.011 0.11391167 0.00307779 -0.00202587 -0.00000624 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.85618831 -0.00001084 -0.00000074 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.83286795 0.00003793 0.00001133 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.70008392 0.00036630 0.00034155 0.00000013 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.69323162 0.00053226 0.00051346 0.00000027 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.63038500 0.00245113 0.00231530 0.00000568 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.62354087 0.00274788 0.00275592 0.00000757 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.61918258 0.00047909 0.00037960 0.00000018 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.54926638 0.00048073 0.00043598 0.00000021 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52259897 -0.00001193 -0.00001018 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46338224 0.00012490 0.00012590 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.37934483 -0.00004798 -0.00002973 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37768240 0.00001451 -0.00000993 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37248867 -0.00004303 -0.00005511 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.33044865 0.00037644 0.00039931 0.00000015 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.33011785 0.00005069 0.00005196 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32361687 -0.00029461 -0.00033336 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30839056 0.00012286 0.00017202 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29798654 -0.00016752 -0.00022448 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.26064927 0.00076092 0.00081081 0.00000062 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.24898707 0.00071465 0.00075970 0.00000054 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05598259 0.00003631 0.00001122 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00851783 0.00067524 0.00003414 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00699846 0.00076878 0.00003180 0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04040364 0.00004851 -0.00001263 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.86587147 0.00009333 0.00009924 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.84255111 0.00007110 -0.00010090 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.70976708 -0.00015746 -0.00013353 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.70291478 0.00040144 0.00038732 0.00000016 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64006816 -0.00120642 -0.00110512 0.00000133 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.63322403 -0.00048749 -0.00054044 0.00000026 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.62886574 -0.00073302 -0.00107191 0.00000079 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.55894954 0.00104738 0.00022504 0.00000024 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53228213 0.00005885 0.00007491 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47306540 -0.00032334 -0.00039345 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38902799 0.00001215 0.00001087 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38736555 -0.00003270 0.00001563 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38217183 0.00001435 0.00000563 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.34013180 0.00000823 -0.00001269 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.33980101 -0.00002786 -0.00012096 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33330003 0.00031850 0.00040960 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31807372 -0.00003878 0.00002759 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30766970 0.00002058 0.00004135 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27033243 -0.00027484 -0.00018536 0.00000005 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25867022 -0.00031294 -0.00035331 0.00000011 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06566574 0.00033769 0.00010573 0.00000004 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.01820099 -0.00061509 -0.00006044 0.00000004 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.01668162 -0.00212793 -0.00020289 0.00000043 VJTIM 2 Mu2.0024 In2.004 In1.013 0.03072049 -0.00227890 0.00043318 -0.00000099 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.89714146 0.00004812 0.00004954 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.87382111 0.00014395 0.00007443 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.74103708 0.00180515 0.00156146 0.00000282 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.73418477 -0.00048428 -0.00044756 0.00000022 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.67133816 0.00723152 0.00692760 0.00005010 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.66449403 -0.00429152 -0.00430625 0.00001848 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.66013573 -0.00045336 -0.00045638 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.59021953 0.00058224 0.00045159 0.00000026 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56355213 -0.00000598 0.00000502 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50433539 -0.00025602 -0.00024616 0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.42029799 -0.00008558 -0.00002378 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.41863555 -0.00009468 -0.00000010 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41344182 -0.00018798 -0.00022742 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37140180 0.00054178 0.00052576 0.00000028 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.37107100 -0.00038783 -0.00045737 0.00000018 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36457002 0.00003804 0.00007614 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.34934371 -0.00043024 -0.00026104 0.00000011 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33893969 -0.00038248 -0.00040970 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30160242 0.00045139 0.00058499 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28994022 0.00006697 0.00015117 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09693574 0.00001043 -0.00003935 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04947098 0.00067462 0.00019596 0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04795162 -0.00258946 -0.00069296 0.00000179 VJTIM 2 Mu2.0024 In2.004 In1.014 -0.00054951 -0.00139307 -0.00000465 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.91056061 -0.00003644 -0.00002558 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.88724026 -0.00004400 -0.00006963 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.75445623 -0.00073012 -0.00066143 0.00000048 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.74760392 0.00039668 0.00031646 0.00000013 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.68475731 -0.00239814 -0.00246313 0.00000591 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.67791318 0.00289998 0.00268634 0.00000779 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.67355488 0.00050347 0.00044595 0.00000022 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.60363868 -0.00016964 -0.00018561 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57697128 -0.00005361 -0.00006068 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.51775454 0.00015672 0.00016518 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43371714 -0.00006945 -0.00007819 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43205470 0.00006437 0.00000899 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42686097 -0.00003843 -0.00002579 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38482095 0.00054294 0.00056277 0.00000031 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38449015 0.00013819 0.00013319 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.37798917 -0.00097774 -0.00099016 0.00000097 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36276286 0.00034693 0.00029332 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35235884 0.00005530 0.00005244 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31502157 0.00034652 0.00049553 0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30335937 0.00054453 0.00061749 0.00000034 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11035489 -0.00001224 0.00001029 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06289013 0.00081265 0.00031818 0.00000026 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06137077 0.00235694 0.00082150 0.00000194 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01396866 -0.00087526 -0.00007041 0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.94093281 -0.00003017 -0.00000597 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.91761246 0.00000361 -0.00005622 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.78482843 0.00054443 0.00053550 0.00000029 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.77797612 0.00162316 0.00151857 0.00000246 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.71512951 0.00267854 0.00258017 0.00000691 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.70828538 0.00725956 0.00717301 0.00005207 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.70392708 0.00097119 0.00082886 0.00000080 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.63401088 0.00074226 0.00056032 0.00000042 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.60734348 0.00008990 0.00011237 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.54812674 -0.00004331 -0.00008253 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46408933 0.00003210 0.00004169 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46242690 0.00006257 0.00002453 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.45723317 0.00010060 0.00013110 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41519315 -0.00090021 -0.00095039 0.00000086 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.41486235 0.00036211 0.00031918 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.40836137 0.00102330 0.00115207 0.00000118 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39313506 0.00050105 0.00052384 0.00000026 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38273104 -0.00018649 -0.00025046 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34539377 0.00057152 0.00084598 0.00000048 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33373157 0.00084888 0.00097062 0.00000082 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.14072709 -0.00004469 -0.00001843 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09326233 -0.00115597 -0.00060676 0.00000070 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.09174296 -0.00018332 -0.00017376 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04434086 -0.00187411 -0.00046659 0.00000087 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.95345982 0.00001436 0.00000751 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.93013946 0.00009631 0.00014503 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.79735543 0.00163408 0.00141164 0.00000231 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.79050313 0.00067275 0.00062826 0.00000042 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.72765651 0.00690356 0.00647782 0.00004472 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.72081238 0.00147968 0.00146812 0.00000217 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.71645409 0.00027484 0.00027642 0.00000008 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.64653789 0.00080897 0.00089267 0.00000072 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.61987048 0.00005605 0.00005016 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.56065375 0.00019144 0.00016850 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47661634 -0.00008070 -0.00000273 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47495390 -0.00002674 -0.00003748 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.46976018 -0.00010205 -0.00009867 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42772015 -0.00014749 -0.00019652 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42738936 -0.00011698 0.00000902 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.42088838 0.00061433 0.00063251 0.00000039 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40566206 -0.00003222 -0.00002621 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39525805 -0.00047079 -0.00050110 0.00000024 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.35792078 0.00072981 0.00055089 0.00000040 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34625857 0.00043874 0.00053349 0.00000023 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15325409 0.00003795 0.00001687 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10578934 0.00023378 0.00003784 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10426997 -0.00064923 -0.00037069 0.00000024 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05686786 0.00305660 0.00097736 0.00000299 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.18961008 0.00000716 0.00000410 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.16628973 0.00002707 0.00002115 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.03350570 0.00009841 0.00002008 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.02665339 0.00012625 0.00002063 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.03619322 -0.00017352 0.00002558 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.04303735 -0.00040616 0.00010128 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.04739565 0.00004925 -0.00001921 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.11731185 0.00029575 -0.00026458 -0.00000008 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14397925 0.00000042 -0.00000063 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20319599 -0.00000142 0.00000080 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28723340 0.00005724 -0.00006287 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28889583 -0.00002147 0.00002486 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29408956 0.00002305 -0.00002457 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.21351978 0.00003091 -0.00000087 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.19019943 0.00005287 -0.00002092 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.05741540 -0.00005065 -0.00001347 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.05056309 0.00000306 -0.00000170 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01228352 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0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20858753 -0.00011258 -0.00010552 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.17125026 -0.00003253 -0.00006472 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15958805 -0.00007504 -0.00006215 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.03341643 -0.00000007 0.00000046 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.08088118 0.00018287 -0.00008032 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.009 0.08240055 0.00023763 -0.00010477 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.009 0.12980266 -0.00001513 0.00000757 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.84869752 0.00003365 0.00002852 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.82537716 0.00004877 0.00001357 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.69259313 -0.00028514 -0.00022733 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.68574083 -0.00054398 -0.00051959 0.00000028 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.62289421 0.00062071 0.00057216 0.00000036 VJTIM 2 Mu2.0006 In2.005 In1.010 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0.00035508 0.00000015 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.54921136 -0.00035429 0.00073953 -0.00000026 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.52254395 0.00003841 0.00006021 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.46332722 -0.00003045 -0.00004081 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.37928981 0.00001450 0.00000038 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.37762737 0.00000595 0.00000014 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.37243365 -0.00004932 -0.00004442 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.33039362 -0.00000388 -0.00002217 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.33006283 0.00008840 0.00010704 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32356185 -0.00011737 -0.00012494 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30833553 0.00002436 0.00004393 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29793152 0.00017643 0.00018438 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.26059425 0.00006271 -0.00012530 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24893204 -0.00009152 -0.00010520 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.05592756 0.00013028 0.00004145 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.011 -0.00846281 -0.00087284 -0.00004549 0.00000004 VJTIM 2 Mu2.0023 In2.005 In1.011 -0.00694344 0.00019730 0.00000696 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.04045867 -0.00046482 0.00010709 -0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.92964132 -0.00000471 -0.00002036 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.90632096 0.00001661 -0.00000699 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.77353693 0.00004625 0.00001761 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.76668463 -0.00002316 -0.00004868 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.70383801 0.00133027 0.00132071 0.00000176 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.69699388 0.00157913 0.00146083 0.00000231 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.69263559 0.00012956 0.00023925 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.62271938 0.00044770 0.00035377 0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.59605198 -0.00001324 -0.00001586 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.53683525 -0.00000454 -0.00000569 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.45279784 0.00009864 0.00007434 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.45113540 0.00002110 0.00004227 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.44594167 0.00016911 0.00017744 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.40390165 -0.00006787 -0.00008117 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.40357086 -0.00003741 -0.00005514 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.39706988 0.00002226 0.00002111 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.38184356 -0.00015134 -0.00019104 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.37143954 0.00017803 0.00020835 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.33410228 0.00000295 -0.00001882 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.32244007 -0.00002664 -0.00003593 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.12943559 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Mu2.0010 In2.005 In1.013 -0.54651840 0.00004926 0.00005487 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46248100 0.00001362 0.00001862 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.46081856 -0.00001559 -0.00002599 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45562483 0.00008157 0.00009478 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41358481 -0.00002589 -0.00000694 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41325402 -0.00008933 -0.00010839 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40675304 0.00005765 0.00006522 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39152672 0.00030366 0.00045206 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.38112270 0.00019102 0.00021402 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.34378544 -0.00011236 0.00009152 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.33212323 0.00012232 0.00015129 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.13911875 -0.00051337 -0.00035765 0.00000018 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.09165399 0.00077466 0.00040698 0.00000032 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.09013463 0.00014427 0.00007207 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.04273252 0.00037149 0.00008948 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.97059447 0.00006985 0.00004218 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.94727412 0.00009185 0.00003211 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.81449009 -0.00081692 -0.00065415 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.80763778 0.00071758 0.00063837 0.00000046 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.74479117 0.00488377 0.00435938 0.00002129 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.73794704 -0.00323627 -0.00297272 0.00000962 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.73358874 -0.00026600 -0.00026461 0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.66367254 0.00051113 0.00035539 0.00000018 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63700514 -0.00002606 -0.00001980 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57778840 0.00002819 0.00002941 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 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2 Mu2.0024 In2.005 In1.014 -0.07400252 0.00015046 0.00006103 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.98401362 -0.00003616 -0.00004411 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.96069327 -0.00005877 -0.00007490 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.82790924 0.00036795 0.00030508 0.00000011 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.82105693 -0.00038029 -0.00032679 0.00000012 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.75821032 -0.00192782 -0.00181087 0.00000349 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.75136619 0.00213256 0.00177399 0.00000378 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.74700789 0.00012960 0.00016878 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.67709169 -0.00017540 -0.00019084 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.65042429 -0.00000864 -0.00000983 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59120755 -0.00001612 -0.00001836 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.50717014 0.00012509 0.00010672 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.50550771 0.00004615 0.00007752 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.50031398 0.00018930 0.00017316 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.45827396 -0.00004810 -0.00007800 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.45794316 -0.00002455 -0.00003299 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.45144218 0.00003043 0.00001000 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.43621587 -0.00010362 -0.00019729 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.42581185 0.00006365 0.00007018 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.38847458 -0.00016311 -0.00010594 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.37681238 -0.00009597 -0.00011551 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.18380790 0.00007899 0.00008045 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.13634314 0.00006617 0.00003649 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.13482377 -0.00017927 -0.00013573 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.08742167 0.00009211 0.00004198 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.016 -1.01438582 -0.00000647 -0.00002491 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.99106546 -0.00002127 -0.00006885 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.85828143 0.00002240 -0.00000459 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.85142913 -0.00051866 -0.00048255 0.00000025 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.78858251 0.00191378 0.00181421 0.00000347 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.78173838 0.00537290 0.00490399 0.00002635 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.77738009 0.00012628 0.00021203 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.70746389 0.00082914 0.00056913 0.00000047 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.68079648 -0.00002196 -0.00002606 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.62157975 0.00001181 0.00001316 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.53754234 -0.00009112 -0.00008874 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.53587991 0.00003971 0.00006992 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.53068618 -0.00008074 -0.00005791 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.48864616 0.00008864 0.00008722 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.48831536 0.00000258 0.00003033 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.48181438 -0.00015976 -0.00019301 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.46658807 -0.00034356 -0.00039687 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.45618405 0.00014587 0.00017221 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.41884678 -0.00026660 -0.00009374 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.40718458 -0.00008355 -0.00009829 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.21418010 0.00008022 0.00006816 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.16671534 0.00048511 0.00040930 0.00000020 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.16519597 0.00021331 0.00018185 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.11779387 0.00016591 0.00009670 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.02691282 0.00003611 0.00004930 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -1.00359247 0.00007990 0.00011751 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.87080844 -0.00056078 -0.00045736 0.00000026 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.86395613 0.00018448 0.00015266 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.80110952 0.00505133 0.00442730 0.00002236 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.79426539 0.00096622 0.00087899 0.00000085 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.78990709 -0.00004371 -0.00002560 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.71999089 0.00075040 0.00077700 0.00000058 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69332349 0.00001436 0.00000819 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63410675 -0.00001130 -0.00001117 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.55006935 -0.00000129 -0.00003922 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54840691 0.00001292 0.00002509 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54321318 0.00006206 0.00006760 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50117316 -0.00001186 -0.00000593 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.50084236 -0.00007029 -0.00013684 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49434138 -0.00007225 -0.00008260 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.47911507 0.00003434 -0.00001531 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46871105 0.00014862 0.00015871 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.43137378 0.00035753 0.00000224 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41971158 -0.00002843 -0.00003988 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.22670710 0.00004590 0.00004252 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.17924234 -0.00032556 -0.00029735 0.00000010 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.17772298 0.00016675 0.00013658 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.13032087 -0.00029920 -0.00019099 0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.24304861 0.00002210 0.00002637 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.21972826 -0.00000804 -0.00000812 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.08694423 0.00004448 0.00001756 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.08009192 0.00005244 0.00001846 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.01724531 -0.00095274 -0.00009938 0.00000009 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.01040118 -0.00087876 -0.00005359 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.00604288 -0.00030184 -0.00001306 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.06387332 0.00013772 -0.00008172 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.09054072 -0.00001191 0.00000021 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.14975746 -0.00007650 0.00004888 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23379486 -0.00021411 0.00017137 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23545730 0.00009145 -0.00006435 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.24065103 -0.00013481 0.00013105 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28269105 -0.00038936 0.00040441 -0.00000016 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28302185 0.00002742 -0.00004235 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28952283 0.00046159 -0.00051261 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.26695831 0.00002751 -0.00002407 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.24363796 0.00002248 -0.00001900 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.11085393 0.00012817 0.00009702 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.10400162 -0.00012063 -0.00009308 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.04115501 -0.00048910 -0.00011314 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.03431088 -0.00002759 0.00002396 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.02995258 -0.00028027 0.00004490 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.03996362 0.00031754 0.00015911 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06663102 0.00000170 0.00001063 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12584776 0.00001796 -0.00001254 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.20988516 -0.00015022 0.00011987 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21154760 0.00009997 -0.00007302 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21674133 -0.00006569 0.00005066 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.25878135 -0.00023581 0.00021586 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.25911215 -0.00005919 0.00005951 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26561313 0.00017179 -0.00013907 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.28083944 -0.00019866 0.00016175 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29124346 0.00015287 -0.00025283 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.82022783 -0.00008638 -0.00007808 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.79690747 -0.00000414 -0.00001304 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.66412344 -0.00058567 -0.00055016 0.00000032 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.65727114 -0.00079964 -0.00077980 0.00000062 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.59442452 0.00370556 0.00388830 0.00001441 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.58758039 0.00386489 0.00413655 0.00001599 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.58322210 0.00079845 0.00090213 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.51330590 -0.00029867 -0.00041321 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48663849 -0.00001510 -0.00000945 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42742176 0.00016125 0.00019714 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34338435 0.00005369 0.00010111 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.34172192 0.00009438 0.00007009 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33652819 0.00022433 0.00024571 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29448817 0.00026469 0.00042107 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29415737 -0.00007682 -0.00010441 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28765639 -0.00044484 -0.00061836 0.00000028 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27243008 0.00038198 0.00044516 0.00000017 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26202606 -0.00034667 -0.00039980 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22468879 0.00109101 0.00112183 0.00000122 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21302659 0.00112661 0.00114908 0.00000129 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.02002211 0.00004923 0.00000596 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.02744265 0.00074925 -0.00011834 -0.00000009 VJTIM 2 Mu2.0023 In2.006 In1.009 0.02896202 0.00087695 -0.00014619 -0.00000013 VJTIM 2 Mu2.0024 In2.006 In1.009 0.07636412 -0.00015973 0.00006028 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.90213605 0.00003528 0.00001154 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.87881570 0.00004873 0.00002994 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.74603167 0.00002216 0.00001640 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.73917936 -0.00086457 -0.00080267 0.00000069 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.67633275 0.00039783 0.00046743 0.00000019 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.66948861 0.00194572 0.00202029 0.00000393 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.66513032 -0.00034954 -0.00016544 0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.59521412 0.00078485 0.00063747 0.00000050 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56854671 0.00001860 0.00002244 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50932998 0.00005813 0.00008327 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42529257 0.00012811 0.00012142 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42363014 0.00000613 0.00002619 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41843641 0.00022313 0.00025972 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37639639 0.00014003 0.00017416 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37606559 -0.00003809 -0.00005078 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36956461 -0.00019059 -0.00029774 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35433830 0.00007232 0.00006590 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34393428 -0.00013049 -0.00012190 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30659701 0.00025551 0.00033251 0.00000008 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29493481 0.00016896 0.00019113 0.00000003 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.10193033 -0.00020310 -0.00010240 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.05446557 -0.00017398 -0.00005180 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.05294620 -0.00015115 -0.00004129 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.010 -0.00554410 0.00085306 0.00002925 0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.90957182 -0.00004811 0.00001677 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.88625146 0.00001432 0.00006476 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.75346743 -0.00133408 -0.00119232 0.00000159 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.74661513 0.00104197 0.00094407 0.00000098 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.68376851 0.00442149 0.00434107 0.00001919 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.67692438 -0.00030740 -0.00043174 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.67256609 0.00079809 0.00032964 0.00000026 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.60264989 -0.00030676 0.00047752 -0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57598248 -0.00001530 0.00000777 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51676575 -0.00003219 -0.00004390 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43272834 0.00002486 0.00005755 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43106591 0.00006019 0.00006739 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42587218 -0.00004828 -0.00005553 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38383216 -0.00000969 0.00008027 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38350136 -0.00004963 -0.00009578 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37700038 -0.00022946 -0.00022203 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36177407 0.00005388 0.00006011 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35137005 -0.00013271 -0.00020897 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31403278 0.00035976 0.00023752 0.00000009 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30237058 0.00067335 0.00078759 0.00000053 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.10936610 0.00058115 0.00031044 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06190134 0.00097541 0.00032829 0.00000032 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06038197 0.00088760 0.00028217 0.00000025 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.01297987 -0.00255587 -0.00020186 0.00000052 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.98307985 -0.00001717 -0.00001531 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.95975949 0.00000954 -0.00000707 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.82697546 -0.00057533 -0.00044878 0.00000026 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.82012316 -0.00080193 -0.00065878 0.00000053 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.75727654 0.00089383 0.00066762 0.00000060 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.75043241 0.00100520 0.00087116 0.00000088 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.74607412 0.00006837 0.00000708 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.67615792 0.00033344 0.00026706 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.64949051 0.00000153 0.00000969 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.59027378 -0.00005592 -0.00005111 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50623637 -0.00016126 -0.00012190 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50457393 0.00011945 0.00010592 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.49938021 -0.00001778 0.00001055 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45734018 -0.00030542 -0.00030447 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45700939 -0.00005793 -0.00006127 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.45050841 0.00020195 0.00021141 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43528210 -0.00022681 -0.00025822 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42487808 0.00017939 0.00021805 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38754081 -0.00020311 -0.00026610 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37587860 -0.00028792 -0.00034958 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.18287412 -0.00004286 -0.00003016 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13540937 -0.00029202 -0.00022943 0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13389000 -0.00037571 -0.00029134 0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08648789 -0.00005237 -0.00002418 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.99276301 0.00005115 -0.00002768 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.96944265 0.00008772 -0.00001177 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.83665862 -0.00028161 -0.00021386 0.00000006 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.82980632 -0.00042348 -0.00039637 0.00000017 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.76695970 -0.00018700 -0.00002696 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.76011557 0.00032562 0.00028944 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.75575728 -0.00012139 0.00006577 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.68584108 0.00093425 0.00027912 0.00000026 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65917367 0.00008924 0.00006989 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.59995694 0.00015101 0.00017904 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51591953 0.00003481 0.00001167 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51425709 -0.00013432 -0.00019610 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50906337 0.00026457 0.00030593 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46702334 -0.00013838 -0.00016979 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46669255 0.00014130 0.00023978 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.46019157 -0.00014416 -0.00021487 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44496525 0.00013583 0.00030838 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43456124 0.00014832 0.00023628 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39722397 0.00043525 0.00072766 0.00000032 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38556176 -0.00056297 -0.00065900 0.00000037 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19255728 0.00062560 0.00051556 0.00000032 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.14509253 -0.00075466 -0.00053110 0.00000040 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14357316 0.00145386 0.00106788 0.00000155 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.09617105 0.00183068 0.00100866 0.00000185 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.02403300 0.00022779 0.00014018 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -1.00071265 0.00006959 0.00003486 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.86792862 -0.00298784 -0.00231105 0.00000691 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.86107631 0.00118720 0.00101368 0.00000120 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.79822970 0.00611185 0.00529248 0.00003235 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.79138557 -0.00472051 -0.00425962 0.00002011 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.78702727 -0.00172134 -0.00142417 0.00000245 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.71711107 0.00044723 0.00028381 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.69044367 0.00025444 0.00022154 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63122693 0.00021169 0.00021179 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54718953 0.00001067 0.00004412 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54552709 -0.00016848 -0.00023861 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.54033336 0.00031008 0.00033346 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49829334 -0.00065698 -0.00058609 0.00000039 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49796254 0.00049485 0.00056640 0.00000028 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49146156 -0.00023015 -0.00025370 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47623525 -0.00069326 -0.00056165 0.00000039 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46583123 -0.00042719 -0.00046285 0.00000020 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42849396 0.00006347 0.00016624 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41683176 -0.00001973 -0.00002847 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.22382728 0.00193843 0.00167711 0.00000325 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17636252 -0.00121557 -0.00104199 0.00000127 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.17484316 0.00246177 0.00204395 0.00000503 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12744105 0.00098697 0.00068225 0.00000067 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.03745215 -0.00012228 -0.00010187 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.01413180 -0.00001296 -0.00003171 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.88134777 0.00131533 0.00104943 0.00000138 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.87449546 -0.00068813 -0.00054029 0.00000037 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.81164885 -0.00223627 -0.00207037 0.00000463 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.80480472 0.00264264 0.00222000 0.00000587 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.80044642 0.00100644 0.00084221 0.00000085 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.73053022 -0.00013735 -0.00012675 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70386282 -0.00002251 -0.00000980 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64464608 -0.00002321 -0.00002009 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.56060868 -0.00034929 -0.00035154 0.00000012 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.55894624 0.00011741 0.00014914 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55375251 -0.00045196 -0.00043795 0.00000020 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51171249 -0.00023201 -0.00021994 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.51138169 -0.00015958 -0.00014970 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50488071 0.00064937 0.00061170 0.00000040 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.48965440 0.00041563 0.00035022 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47925038 0.00015556 0.00019141 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44191311 0.00030737 0.00046082 0.00000014 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.43025091 0.00037156 0.00044825 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23724643 -0.00069704 -0.00061203 0.00000043 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.18978167 -0.00054088 -0.00053680 0.00000029 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.18826231 -0.00158574 -0.00142933 0.00000227 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14086020 0.00071654 0.00050833 0.00000036 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.06782435 -0.00005862 -0.00006311 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.04450400 -0.00000362 -0.00003809 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.91171997 -0.00037026 -0.00029988 0.00000011 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.90486766 -0.00215919 -0.00176707 0.00000382 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.84202105 0.00090464 0.00080285 0.00000073 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.83517691 0.00506433 0.00454510 0.00002302 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.83081862 0.00038847 0.00035959 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.76090242 0.00054592 0.00036044 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73423501 -0.00003393 -0.00003038 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67501828 0.00007913 0.00010462 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.59098087 0.00049543 0.00050141 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.58931844 0.00001258 0.00003423 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58412471 0.00054798 0.00059418 0.00000033 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.54208469 0.00090296 0.00099543 0.00000090 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54175389 -0.00021269 -0.00018804 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53525291 -0.00088206 -0.00108250 0.00000095 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.52002660 0.00028205 0.00022282 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.50962258 0.00009742 0.00010975 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.47228531 -0.00019635 -0.00004570 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.46062311 -0.00009983 -0.00008878 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26761863 -0.00029808 -0.00026645 0.00000008 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.22015387 0.00012118 0.00020592 0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21863450 0.00004235 0.00018663 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.17123240 0.00151304 0.00122216 0.00000185 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.08035136 0.00008760 0.00009924 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.05703100 0.00004831 0.00007322 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.92424697 -0.00231602 -0.00175690 0.00000407 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.91739467 -0.00045024 -0.00032427 0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.85454805 0.00511702 0.00432898 0.00002215 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.84770392 0.00004679 0.00007055 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.84334563 -0.00075234 -0.00066136 0.00000050 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.77342942 0.00062745 0.00062358 0.00000039 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74676202 -0.00002895 -0.00001992 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.68754528 -0.00011127 -0.00008316 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60350788 0.00046675 0.00043003 0.00000020 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.60184544 0.00000861 0.00001532 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59665171 0.00062379 0.00057312 0.00000036 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55461169 0.00001785 0.00013515 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55428090 -0.00004295 -0.00014090 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54777992 -0.00059130 -0.00064136 0.00000038 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53255360 -0.00035122 -0.00039312 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52214958 -0.00038525 -0.00035520 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48481232 -0.00001718 -0.00031814 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47315011 -0.00009039 -0.00008303 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28014563 0.00023643 0.00018871 0.00000004 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23268088 0.00115449 0.00117275 0.00000135 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23116151 0.00075461 0.00071609 0.00000054 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18375940 -0.00250706 -0.00213504 0.00000535 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.25999237 -0.00000643 -0.00000800 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.23667201 -0.00000637 -0.00000522 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.10388798 0.00022132 0.00012487 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.09703568 0.00029005 0.00015938 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.03418906 0.00066629 0.00012843 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.02734493 0.00003264 0.00000470 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.02298664 0.00025541 0.00002165 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.04692957 -0.00008090 0.00003197 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07359697 -0.00000695 0.00000797 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13281370 0.00000075 0.00000987 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21685111 0.00022499 -0.00020241 -0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21851355 -0.00004926 0.00004314 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22370728 0.00015530 -0.00014657 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26574730 0.00045342 -0.00045410 -0.00000021 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26607809 0.00021822 -0.00022737 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27257907 -0.00003182 0.00003891 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28780539 -0.00013654 0.00014194 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29820941 0.00012014 -0.00013167 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.28390207 0.00004293 -0.00000666 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.26058171 -0.00001761 0.00001840 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.12779768 0.00000587 0.00002347 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.12094538 -0.00019684 -0.00017028 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.05809876 0.00028451 0.00006508 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.05125463 -0.00014743 -0.00003116 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.04689634 -0.00072850 0.00002957 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.02301986 -0.00012712 -0.00004028 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.04968727 -0.00009159 0.00002900 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10890400 -0.00005257 0.00003278 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19294141 0.00012948 -0.00012491 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19460385 0.00015851 -0.00015701 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.008 0.19979757 -0.00011330 0.00009135 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24183760 0.00020189 -0.00018449 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24216839 -0.00038080 0.00036742 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24866937 0.00006508 -0.00009436 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26389569 -0.00004976 0.00001977 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27429970 -0.00026106 0.00027307 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.83717158 0.00003804 0.00002031 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.81385123 0.00001583 0.00001994 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.68106720 -0.00136829 -0.00127449 0.00000174 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.67421489 -0.00182056 -0.00176384 0.00000321 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.61136828 -0.00229756 -0.00232348 0.00000534 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.60452415 -0.00074768 -0.00077035 0.00000058 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.60016585 -0.00097144 -0.00093247 0.00000091 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.53024965 0.00015632 0.00020176 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50358225 0.00002434 0.00001426 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44436551 -0.00001097 -0.00002245 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36032810 -0.00016479 -0.00029056 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35866567 0.00007085 0.00007542 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35347194 -0.00007344 -0.00018235 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31143192 -0.00052757 -0.00067308 0.00000036 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31110112 -0.00024058 -0.00030460 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30460014 0.00005049 0.00009556 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28937383 0.00031913 0.00032909 0.00000011 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27896981 -0.00030320 -0.00030653 0.00000009 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24163254 -0.00035645 -0.00035310 0.00000013 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22997034 -0.00035670 -0.00036263 0.00000013 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.03696586 -0.00003234 -0.00000822 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01049890 0.00005727 -0.00000357 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01201827 0.00015846 -0.00000882 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.05942037 0.00014894 -0.00004480 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.91907980 0.00002369 -0.00000037 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.89575945 -0.00000904 0.00000786 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.76297542 -0.00067189 -0.00059853 0.00000040 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.75612311 -0.00194194 -0.00174413 0.00000339 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.69327650 0.00022297 0.00017621 0.00000004 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.68643237 -0.00099521 -0.00096046 0.00000096 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.68207407 -0.00099885 -0.00083453 0.00000083 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61215787 -0.00032000 -0.00024888 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58549047 -0.00010633 -0.00014188 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52627373 0.00000058 -0.00001141 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44223633 -0.00015342 -0.00018041 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44057389 0.00017876 0.00023037 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43538016 0.00012846 0.00007127 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39334014 -0.00031145 -0.00036469 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39300934 -0.00045392 -0.00050983 0.00000023 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38650836 0.00005653 0.00010508 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37128205 -0.00010171 -0.00010286 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.36087803 -0.00009897 -0.00009207 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32354076 0.00012088 0.00009744 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31187856 -0.00002511 -0.00002062 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.11887408 0.00005663 0.00001528 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.07140932 0.00181034 0.00071254 0.00000129 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.06988996 0.00044414 0.00015888 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.02248785 -0.00073856 -0.00010333 0.00000008 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.92651557 -0.00009736 -0.00001581 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.90319522 0.00000255 -0.00004542 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.77041119 -0.00149900 -0.00129725 0.00000194 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.76355888 0.00144890 0.00128529 0.00000186 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.70071227 -0.00160677 -0.00147261 0.00000237 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.69386814 0.00066771 0.00060526 0.00000040 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.68950984 0.00170588 0.00102670 0.00000175 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.61959364 0.00005399 -0.00028376 -0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59292624 0.00023335 0.00027886 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53370950 0.00013645 0.00014300 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44967209 -0.00016544 -0.00030178 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44800966 -0.00000166 -0.00004883 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44281593 -0.00012071 -0.00005839 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40077591 -0.00029840 -0.00042392 0.00000013 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40044511 0.00055167 0.00057188 0.00000032 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39394413 -0.00031890 -0.00039853 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37871782 0.00016659 0.00015359 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36831380 0.00033316 0.00032795 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33097653 -0.00022800 -0.00012039 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31931433 0.00017380 0.00017441 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.12630985 0.00015142 0.00014670 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.07884509 -0.00396304 -0.00173495 0.00000688 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.07732572 0.00014147 0.00006989 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.02992362 0.00228990 0.00041776 0.00000096 VJTIM 2 Mu2.0001 In2.007 In1.012 -1.00002360 -0.00011659 -0.00009318 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.97670325 0.00003129 0.00003360 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.84391922 -0.00110752 -0.00083825 0.00000093 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.83706691 -0.00157067 -0.00124704 0.00000196 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.77422030 0.00067340 0.00059388 0.00000040 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.76737617 -0.00092115 -0.00082699 0.00000076 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.76301787 0.00094794 0.00088621 0.00000084 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.69310167 -0.00013670 -0.00009955 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66643427 -0.00006946 -0.00008169 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60721753 0.00008028 0.00006557 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52318012 0.00018495 0.00013860 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52151769 0.00015246 0.00018294 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51632396 0.00050071 0.00048949 0.00000025 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47428394 0.00003618 -0.00000463 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47395314 -0.00023872 -0.00027999 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46745216 -0.00029050 -0.00030535 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45222585 -0.00026038 -0.00028746 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44182183 0.00030741 0.00035661 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40448456 0.00025748 0.00029807 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39282236 0.00031085 0.00034845 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19981788 -0.00002009 -0.00001918 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.15235312 0.00054812 0.00041453 0.00000023 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.15083375 0.00053488 0.00040501 0.00000022 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.10343165 0.00013772 0.00007541 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.00970676 -0.00019784 -0.00021860 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.98638641 -0.00000415 0.00006815 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.85360237 0.00050691 0.00039139 0.00000020 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.84675007 -0.00148109 -0.00121867 0.00000180 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.78390346 -0.00068477 -0.00064913 0.00000044 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.77705932 0.00010939 0.00009610 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.77270103 0.00161844 0.00190264 0.00000308 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.70278483 -0.00051454 -0.00018295 0.00000009 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67611742 -0.00043310 -0.00046483 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61690069 -0.00015810 -0.00018096 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53286328 0.00008871 0.00012550 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53120085 0.00005199 -0.00000136 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52600712 0.00006048 0.00005392 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48396710 0.00020654 0.00026435 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48363630 -0.00074874 -0.00075097 0.00000056 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47713532 0.00043320 0.00050584 0.00000022 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46190901 0.00016268 0.00013238 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45150499 0.00041875 0.00049826 0.00000021 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41416772 -0.00013480 -0.00028278 0.00000004 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40250552 0.00037993 0.00039011 0.00000015 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.20950104 -0.00242466 -0.00214417 0.00000520 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.16203628 0.00349235 0.00275510 0.00000962 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.16051691 -0.00178341 -0.00141701 0.00000253 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.11311481 -0.00168769 -0.00107296 0.00000181 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.04097676 0.00011983 0.00005229 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.01765640 -0.00005427 -0.00001539 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.88487237 -0.00175799 -0.00137201 0.00000241 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.87802007 0.00127605 0.00103728 0.00000132 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.81517345 -0.00120439 -0.00102892 0.00000124 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.80832932 0.00090431 0.00081439 0.00000074 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.80397103 -0.00109495 -0.00084378 0.00000092 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.73405482 -0.00013816 -0.00009190 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70738742 -0.00029557 -0.00029421 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64817069 -0.00021168 -0.00017547 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56413328 -0.00021239 -0.00033484 0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56247084 -0.00028749 -0.00041477 0.00000012 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55727711 0.00040840 0.00045575 0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51523709 0.00027565 0.00017290 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51490630 -0.00033249 -0.00027065 0.00000009 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50840532 -0.00009152 -0.00012076 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49317900 -0.00002972 -0.00015184 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48277498 -0.00014704 -0.00017551 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44543772 0.00024398 0.00020110 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43377551 -0.00009523 -0.00007718 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.24077103 -0.00209804 -0.00206167 0.00000433 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.19330628 0.00230611 0.00201174 0.00000464 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.19178691 -0.00195847 -0.00168133 0.00000329 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.14438480 -0.00138365 -0.00101746 0.00000141 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.05439591 -0.00010163 -0.00008127 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.03107555 0.00004706 0.00004669 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.89829152 0.00039020 0.00038109 0.00000015 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.89143922 -0.00129448 -0.00095358 0.00000123 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.82859260 0.00070333 0.00064151 0.00000045 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.82174847 -0.00075240 -0.00060565 0.00000046 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.81739018 0.00071650 0.00061687 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.74747398 0.00004886 0.00005396 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.72080657 -0.00005898 -0.00006699 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66158984 0.00009567 0.00008017 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57755243 0.00074749 0.00076070 0.00000057 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57588999 0.00029841 0.00031941 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.57069627 0.00093058 0.00086084 0.00000080 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52865624 0.00013837 0.00010179 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.52832545 -0.00022675 -0.00022212 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52182447 -0.00096128 -0.00092889 0.00000089 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50659815 -0.00002137 0.00000836 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49619414 0.00012104 0.00013617 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45885687 0.00007238 0.00003929 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44719466 0.00011856 0.00012566 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25419018 0.00074595 0.00073616 0.00000055 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20672543 0.00145634 0.00135417 0.00000197 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20520606 0.00182678 0.00168762 0.00000308 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15780395 -0.00070923 -0.00054657 0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.08476810 -0.00011244 -0.00010389 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.06144775 0.00004589 0.00005860 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.92866372 -0.00171039 -0.00130636 0.00000223 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.92181141 -0.00326274 -0.00262512 0.00000857 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.85896480 0.00029808 0.00017841 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.85212067 -0.00224371 -0.00195403 0.00000438 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.84776237 0.00055641 0.00053772 0.00000030 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.77784617 -0.00025667 -0.00016305 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.75117877 -0.00005622 -0.00008097 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69196203 -0.00004059 -0.00005985 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.60792463 -0.00088729 -0.00089012 0.00000079 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60626219 0.00039388 0.00036680 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.60106846 -0.00087828 -0.00097711 0.00000086 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.55902844 -0.00096586 -0.00098499 0.00000095 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.55869764 0.00023091 0.00032337 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55219666 0.00063229 0.00071604 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53697035 -0.00024053 -0.00024097 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52656633 0.00024473 0.00028579 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.48922906 0.00034309 0.00027749 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.47756686 0.00032885 0.00033730 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28456238 0.00051363 0.00047697 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23709762 0.00127992 0.00112396 0.00000144 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23557826 0.00034942 0.00023461 0.00000008 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18817615 -0.00173138 -0.00146393 0.00000253 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.09729511 -0.00002169 0.00001809 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.07397475 -0.00001449 -0.00003945 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.94119072 -0.00249485 -0.00189476 0.00000473 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.93433842 -0.00112418 -0.00086246 0.00000097 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.87149180 -0.00096469 -0.00082128 0.00000079 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.86464767 -0.00067598 -0.00058682 0.00000040 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.86028938 -0.00012136 -0.00015423 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.79037318 -0.00023955 -0.00023718 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76370577 0.00015829 0.00014085 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70448904 0.00017378 0.00013223 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.62045163 -0.00075582 -0.00081512 0.00000062 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.61878920 0.00006136 0.00008824 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61359547 -0.00024536 -0.00025716 0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.57155545 -0.00031328 -0.00046003 0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.57122465 -0.00033507 -0.00051557 0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56472367 0.00037638 0.00035196 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.54949736 -0.00025118 -0.00024036 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53909334 0.00017015 0.00019227 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.50175607 0.00001621 0.00019171 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49009387 0.00011826 0.00012893 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29708939 0.00007917 0.00011186 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24962463 -0.00262112 -0.00258512 0.00000678 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24810526 -0.00011876 -0.00013791 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20070316 0.00281709 0.00248149 0.00000699 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.29649753 0.00000372 0.00000415 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.27317718 -0.00000172 -0.00000092 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.14039315 0.00012600 0.00009003 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.13354084 0.00016423 0.00011693 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.07069423 0.00010583 0.00003765 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.06385010 -0.00019629 -0.00007207 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.05949180 0.00005030 -0.00000382 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.01042440 0.00001767 -0.00000175 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03709180 -0.00000144 -0.00000012 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09630854 -0.00001036 -0.00000716 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18034594 0.00004579 -0.00003763 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18200838 -0.00003884 0.00003111 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18720211 -0.00002666 0.00001988 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.22924213 -0.00003099 0.00003870 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.22957293 0.00009809 -0.00009963 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23607391 0.00021510 -0.00021820 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25130022 -0.00014498 0.00013738 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26170424 0.00011902 -0.00010897 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29904151 -0.00000706 0.00001198 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.32040723 0.00002972 -0.00001280 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.29708688 -0.00000008 0.00000335 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.16430285 0.00003340 0.00004543 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.15745054 -0.00012695 -0.00013469 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.09460393 0.00002785 -0.00000369 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.08775980 -0.00005833 0.00000174 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.08340150 -0.00040750 0.00008182 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.01348530 0.00003823 -0.00000738 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01318210 0.00000082 0.00000077 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07239884 0.00011537 -0.00004957 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15643624 0.00003532 -0.00003312 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15809868 0.00008447 -0.00007154 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16329241 -0.00000044 -0.00000642 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20533243 -0.00004787 0.00004998 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20566322 -0.00017411 0.00015724 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.21216421 0.00001941 -0.00000951 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22739052 -0.00006656 0.00003324 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23779454 -0.00015801 0.00010367 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27513180 0.00001234 -0.00000912 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28679401 0.00009950 -0.00005450 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.87367675 -0.00000495 -0.00001239 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.85035639 0.00000002 -0.00000112 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.71757236 -0.00089452 -0.00081905 0.00000073 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.71072006 -0.00119627 -0.00114135 0.00000137 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.64787345 -0.00012680 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In1.009 -0.31547498 -0.00033046 -0.00031945 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27813771 -0.00007811 -0.00007967 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26647551 -0.00007892 -0.00007264 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07347103 0.00001083 0.00000306 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02600627 0.00060021 0.00008685 0.00000005 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02448690 0.00071353 0.00009813 0.00000007 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02291520 -0.00018997 0.00002086 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.95558497 0.00002447 0.00000666 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.93226462 0.00001029 0.00001193 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.79948059 -0.00035350 -0.00030782 0.00000011 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.79262828 -0.00124760 -0.00110961 0.00000138 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.72978167 0.00025117 0.00021909 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.72293754 0.00016360 0.00017437 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.71857924 -0.00061392 -0.00048686 0.00000030 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.64866304 0.00011787 0.00009674 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62199564 -0.00001942 -0.00002262 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56277890 0.00010826 0.00014919 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.47874149 -0.00002333 -0.00001892 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47707906 0.00010971 0.00012740 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47188533 0.00020477 0.00020076 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.42984531 -0.00000442 0.00002271 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.42951451 -0.00023533 -0.00023925 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42301353 -0.00010012 -0.00022038 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40778722 -0.00008165 -0.00007488 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39738320 -0.00010589 -0.00009916 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.36004593 0.00013440 0.00015285 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34838373 0.00007340 0.00010639 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.15537925 0.00002665 0.00001149 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.10791449 0.00056723 0.00028831 0.00000016 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.10639512 0.00004250 0.00002942 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.05899302 0.00148852 0.00050274 0.00000075 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.96302074 -0.00005836 0.00000090 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.93970038 0.00000193 -0.00000459 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.80691635 -0.00113602 -0.00098168 0.00000112 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.80006405 0.00101138 0.00088866 0.00000090 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.73721744 0.00042534 0.00043459 0.00000018 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.73037330 0.00011263 0.00006067 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.72601501 0.00101333 0.00053266 0.00000054 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.65609881 -0.00009394 0.00000489 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.62943140 0.00001193 0.00003361 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.57021467 -0.00024890 -0.00030199 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48617726 -0.00010321 -0.00009934 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48451483 0.00004566 0.00000825 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.47932110 -0.00015203 -0.00011721 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43728108 -0.00008085 0.00004654 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43695028 0.00032752 0.00024301 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.43044930 -0.00023935 -0.00019602 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41522299 0.00013845 0.00011304 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40481897 0.00028857 0.00025914 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36748170 -0.00010845 -0.00012152 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35581950 -0.00000450 -0.00006379 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16281502 0.00007218 0.00006408 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11535026 -0.00078255 -0.00045375 0.00000036 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11383089 0.00047281 0.00019312 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06642879 -0.00438521 -0.00164687 0.00000722 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.03652877 -0.00005779 -0.00004562 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.01320841 0.00001859 0.00001488 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.88042438 -0.00070381 -0.00052923 0.00000037 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.87357208 -0.00100223 -0.00079128 0.00000079 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.81072546 0.00063731 0.00050590 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.80388133 -0.00007823 -0.00009105 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.79952304 0.00045886 0.00040904 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.72960684 0.00004745 0.00003697 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70293943 -0.00000510 0.00000645 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64372270 -0.00001691 -0.00000284 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.55968529 0.00002046 0.00002133 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.55802286 0.00011941 0.00010113 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55282913 0.00024398 0.00021212 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.51078911 -0.00030316 -0.00027033 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.51045831 -0.00002841 -0.00004968 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50395733 0.00031951 0.00028079 0.00000009 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.48873102 -0.00028272 -0.00026508 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.47832700 0.00031659 0.00030512 0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.44098973 0.00020404 0.00022964 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.42932753 0.00021333 0.00025880 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23632305 0.00006789 0.00005322 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18885829 -0.00037357 -0.00039811 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18733892 -0.00050553 -0.00049054 0.00000025 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13993682 -0.00010922 -0.00008067 0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.04621193 -0.00007948 -0.00011654 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.02289157 0.00002392 0.00002286 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.89010754 0.00023338 0.00017471 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.88325524 -0.00088274 -0.00072234 0.00000064 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.82040862 -0.00043679 -0.00035599 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.81356449 0.00024115 0.00022813 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.80920620 0.00072707 0.00093652 0.00000068 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.73929000 0.00004930 -0.00002956 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71262259 -0.00010005 -0.00010116 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65340586 0.00032738 0.00038414 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56936845 0.00008345 0.00007603 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56770602 -0.00005434 -0.00010071 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56251229 0.00022602 0.00019856 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.52047227 0.00007856 0.00006994 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.52014147 -0.00041416 -0.00034636 0.00000014 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51364049 0.00010571 0.00011945 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49841418 0.00021147 0.00023043 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48801016 0.00049531 0.00051350 0.00000025 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.45067289 -0.00007303 -0.00007152 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43901069 -0.00041042 -0.00038698 0.00000016 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24600620 -0.00026332 -0.00022319 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19854145 0.00080516 0.00067151 0.00000054 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19702208 0.00192639 0.00176200 0.00000339 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14961998 0.00361648 0.00270338 0.00000978 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.07748192 0.00011429 0.00005724 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.05416157 -0.00000250 0.00000463 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.92137754 -0.00171973 -0.00133704 0.00000230 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.91452523 0.00104335 0.00085748 0.00000089 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.85167862 0.00119094 0.00098132 0.00000117 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.84483449 -0.00087442 -0.00075653 0.00000066 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.84047619 -0.00091739 -0.00071781 0.00000066 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.77055999 0.00008476 0.00005768 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74389259 0.00005433 0.00003344 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68467585 0.00033673 0.00031201 0.00000011 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.60063845 -0.00013560 -0.00010041 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.59897601 -0.00021236 -0.00028614 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59378228 0.00020824 0.00019400 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.55174226 -0.00008706 0.00011075 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55141146 -0.00016563 -0.00013251 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54491048 0.00045522 0.00052180 0.00000024 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.52968417 -0.00021589 -0.00018426 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51928015 -0.00025499 -0.00024555 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48194288 0.00014772 0.00017044 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.47028068 0.00014574 0.00013769 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27727620 0.00002554 0.00002965 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22981144 -0.00029430 -0.00031591 0.00000009 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22829208 0.00225358 0.00204191 0.00000460 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.18088997 0.00252712 0.00209495 0.00000529 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.09090107 -0.00007958 -0.00006431 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.06758072 0.00001312 0.00000815 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.93479669 0.00055653 0.00049075 0.00000027 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.92794438 -0.00089812 -0.00065587 0.00000059 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.86509777 -0.00033530 -0.00029672 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.85825364 0.00039499 0.00032094 0.00000013 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.85389534 0.00056692 0.00047537 0.00000027 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.78397914 -0.00002919 -0.00002558 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.75731174 0.00005174 0.00005957 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.69809500 -0.00007541 -0.00007171 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61405760 0.00016101 0.00013213 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.61239516 0.00021874 0.00020343 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.60720143 0.00019574 0.00015531 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56516141 -0.00103456 -0.00101949 0.00000105 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56483062 0.00009595 0.00011585 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.55832963 0.00106873 0.00089719 0.00000096 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54310332 0.00004930 0.00003708 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53269930 0.00017748 0.00017604 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49536203 0.00006555 0.00008507 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48369983 0.00008657 0.00010489 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.29069535 -0.00009332 -0.00007598 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24323059 -0.00126720 -0.00139234 0.00000176 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24171123 -0.00221392 -0.00232524 0.00000515 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19430912 0.00102054 0.00088487 0.00000090 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.12127327 -0.00007241 -0.00006754 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.09795292 0.00002013 0.00001582 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.96516889 -0.00097074 -0.00074177 0.00000072 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.95831658 -0.00229868 -0.00184788 0.00000425 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.89546997 0.00052544 0.00039373 0.00000021 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.88862584 0.00053040 0.00045608 0.00000024 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.88426754 0.00032562 0.00030903 0.00000010 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.81435134 0.00007002 0.00004484 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.78768394 -0.00011835 -0.00011321 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.72846720 0.00025859 0.00028144 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.64442979 -0.00015112 -0.00012277 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.64276736 0.00029471 0.00024658 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63757363 -0.00008677 -0.00004879 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.59553361 0.00084790 0.00082091 0.00000070 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.59520281 -0.00013771 -0.00005198 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.58870183 -0.00134248 -0.00147969 0.00000199 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.57347552 -0.00019439 -0.00017269 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56307150 0.00024849 0.00021975 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.52573423 0.00020585 0.00024004 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51407203 0.00011374 0.00017122 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.32106755 -0.00022142 -0.00019127 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27360279 0.00155893 0.00172207 0.00000268 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27208342 0.00143309 0.00157842 0.00000226 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22468132 0.00244001 0.00222117 0.00000542 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.13380028 0.00001756 0.00004085 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.11047992 0.00001102 0.00000703 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.97769589 -0.00193598 -0.00146299 0.00000283 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.97084359 -0.00066497 -0.00050375 0.00000033 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.90799697 0.00112067 0.00088691 0.00000099 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.90115284 -0.00021481 -0.00018388 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.89679455 -0.00025696 -0.00025184 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.82687835 0.00009717 0.00009200 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.80021094 -0.00004851 -0.00002972 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.74099421 -0.00020139 -0.00015430 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65695680 -0.00026200 -0.00019723 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65529436 0.00000786 0.00002836 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.65010064 0.00017156 0.00014484 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.60806061 0.00033033 0.00046801 0.00000015 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60772982 -0.00016609 -0.00035063 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60122884 -0.00055450 -0.00053951 0.00000030 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.58600252 -0.00024986 -0.00022542 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57559851 0.00005722 0.00004698 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53826124 0.00014702 0.00012899 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52659903 0.00019320 0.00021817 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33359455 0.00034168 0.00028651 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28612980 0.00082143 0.00084404 0.00000069 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28461043 0.00056277 0.00063434 0.00000036 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23720832 -0.00418127 -0.00390607 0.00001633 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.31509611 -0.00004027 -0.00004249 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.29177576 -0.00000255 -0.00000446 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.15899173 -0.00014184 -0.00011120 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.15213942 0.00010121 0.00008143 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.08929281 -0.00063560 -0.00030265 0.00000019 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.08244868 0.00048703 0.00021784 0.00000011 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.07809038 0.00068017 0.00027469 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.00817418 -0.00012268 -0.00000571 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01849322 -0.00000282 -0.00000002 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07770996 0.00000975 -0.00000351 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16174736 -0.00007997 0.00005112 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16340980 -0.00007119 0.00004454 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16860353 0.00005112 -0.00002946 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21064355 -0.00031104 0.00027656 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.21097435 0.00049549 -0.00044511 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21747533 -0.00029774 0.00027492 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23270164 0.00038563 -0.00036357 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24310566 0.00037866 -0.00034931 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28044293 -0.00005580 0.00005640 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29210513 0.00003820 -0.00003388 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.33900581 0.00000992 -0.00000213 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.31568546 0.00000244 0.00000280 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.18290143 -0.00007408 -0.00008673 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.17604912 -0.00010229 -0.00011898 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.11320251 -0.00027542 -0.00010482 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.10635838 0.00022392 0.00008790 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.10200008 -0.00029898 -0.00008585 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.03208388 0.00000842 -0.00000265 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00541648 -0.00000167 -0.00000065 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05380026 0.00002036 -0.00000783 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13783766 -0.00008202 0.00005188 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.13950010 0.00008230 -0.00007759 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14469383 0.00005709 -0.00007964 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18673385 -0.00028878 0.00024307 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18706464 -0.00029021 0.00024962 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19356563 -0.00019149 0.00015958 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20879194 0.00018328 -0.00010588 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21919596 -0.00017832 0.00008529 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25653322 -0.00005180 0.00003759 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26819543 -0.00005712 0.00004072 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.89227533 0.00013086 0.00009907 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.86895497 -0.00000817 -0.00000314 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.73617094 0.00047791 0.00045390 0.00000022 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.72931864 -0.00029868 -0.00027282 0.00000008 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.66647203 0.00162189 0.00155885 0.00000253 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.65962789 -0.00120514 -0.00119383 0.00000144 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.65526960 -0.00184419 -0.00176674 0.00000326 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.58535340 0.00016641 0.00017653 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55868599 0.00002610 0.00001983 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.49946926 -0.00002686 -0.00001773 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41543185 -0.00004992 -0.00003785 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41376942 -0.00010018 -0.00009523 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40857569 0.00006172 0.00006311 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36653567 0.00045107 0.00052718 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36620487 -0.00074187 -0.00087017 0.00000065 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.35970389 0.00044353 0.00052509 0.00000023 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34447758 -0.00080595 -0.00086534 0.00000070 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33407356 -0.00081722 -0.00087025 0.00000071 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29673629 0.00016212 0.00014700 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28507409 -0.00014098 -0.00011779 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09206961 -0.00002958 -0.00002231 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04460485 0.00080405 0.00019193 0.00000015 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04308548 -0.00077416 -0.00017685 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00431662 0.00035559 -0.00000794 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.97418355 -0.00005472 -0.00004133 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.95086320 0.00001775 0.00001402 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.81807917 0.00029133 0.00024613 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.81122686 -0.00064647 -0.00052493 0.00000034 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.74838025 -0.00066418 -0.00055795 0.00000037 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.74153612 0.00062111 0.00055018 0.00000034 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.73717782 0.00012009 0.00011290 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.66726162 0.00007102 0.00008652 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64059422 -0.00008372 -0.00008435 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58137748 0.00001788 0.00002031 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49734007 0.00013906 0.00012119 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49567764 0.00016707 0.00016321 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49048391 0.00010931 0.00012552 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44844389 0.00011981 0.00014819 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44811309 -0.00075254 -0.00086827 0.00000065 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44161211 0.00023250 0.00026993 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42638580 0.00028447 0.00029913 0.00000009 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41598178 -0.00006207 -0.00004237 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37864451 -0.00009104 -0.00009939 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36698231 0.00000799 0.00002146 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.17397783 -0.00055988 -0.00038932 0.00000022 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.12651307 0.00086759 0.00053420 0.00000046 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.12499370 -0.00029925 -0.00018357 0.00000005 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.07759160 0.00031504 0.00012350 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.98161932 -0.00005200 -0.00002757 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.95829896 0.00000584 0.00000385 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.82551493 0.00094836 0.00076513 0.00000073 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.81866263 0.00074821 0.00060829 0.00000046 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.75581602 0.00064957 0.00053419 0.00000035 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.74897188 -0.00058051 -0.00049636 0.00000029 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.74461359 0.00101816 0.00082313 0.00000084 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.67469739 0.00000825 0.00003415 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64802998 -0.00001593 0.00001693 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58881325 -0.00005748 -0.00006954 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50477584 -0.00007876 -0.00004441 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50311341 -0.00019684 -0.00023276 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49791968 -0.00058329 -0.00061650 0.00000036 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45587966 0.00075617 0.00084748 0.00000064 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45554886 0.00026954 0.00030983 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44904788 0.00042488 0.00050948 0.00000022 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43382157 -0.00037884 -0.00035461 0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42341755 0.00040799 0.00038357 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38608028 0.00009772 0.00008731 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37441808 0.00014535 0.00014603 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18141360 -0.00023974 -0.00017735 0.00000004 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.13394884 -0.00043904 -0.00028874 0.00000013 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13242947 -0.00102176 -0.00065003 0.00000066 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.08502737 0.00002475 0.00000467 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.05512735 -0.00018800 -0.00013121 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.03180699 0.00001489 0.00000685 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.89902296 0.00069291 0.00045083 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.89217066 -0.00058109 -0.00038566 0.00000022 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.82932404 -0.00136404 -0.00113398 0.00000155 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.82247991 0.00115413 0.00099202 0.00000114 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.81812162 0.00186624 0.00157061 0.00000293 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.74820542 -0.00027085 -0.00025937 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72153801 -0.00014720 -0.00012261 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66232128 0.00001201 0.00000495 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57828387 -0.00001927 0.00002072 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57662144 -0.00004598 0.00001919 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57142771 0.00004964 0.00002089 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.52938769 0.00019553 0.00020771 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52905689 -0.00047047 -0.00050590 0.00000024 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52255591 0.00023459 0.00025339 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50732960 0.00068559 0.00071262 0.00000049 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49692558 0.00077446 0.00081891 0.00000063 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.45958831 -0.00015729 -0.00015772 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44792611 0.00017247 0.00017410 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25492163 -0.00058190 -0.00050038 0.00000029 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20745687 0.00052433 0.00045204 0.00000024 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20593750 -0.00036688 -0.00031573 0.00000012 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15853540 0.00022774 0.00016197 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.06481051 -0.00015278 -0.00011493 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.04149015 0.00003607 0.00002353 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.90870612 -0.00089733 -0.00066213 0.00000059 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.90185382 -0.00101147 -0.00076783 0.00000078 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.83900720 0.00101143 0.00088185 0.00000089 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.83216307 -0.00073392 -0.00065585 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.82780478 0.00127347 0.00111128 0.00000142 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.75788858 -0.00000160 -0.00001666 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73122117 -0.00009259 -0.00011158 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67200444 0.00007443 0.00007517 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58796703 0.00009743 0.00004816 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58630460 0.00032066 0.00035518 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58111087 0.00064452 0.00067412 0.00000043 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53907085 -0.00060499 -0.00064151 0.00000039 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53874005 -0.00048147 -0.00051848 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53223907 -0.00024781 -0.00029614 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51701276 -0.00052551 -0.00057532 0.00000030 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50660874 0.00054704 0.00060916 0.00000033 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46927147 0.00007567 0.00008263 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45760927 0.00007540 0.00007750 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26460478 0.00009860 0.00009469 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.21714003 0.00070566 0.00062035 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21562066 0.00081426 0.00072255 0.00000059 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.16821856 0.00007626 0.00006093 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.09608050 0.00001854 0.00000590 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.07276015 -0.00000264 -0.00000072 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.93997612 0.00028592 0.00021357 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.93312381 -0.00018017 -0.00015142 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.87027720 -0.00060348 -0.00047698 0.00000029 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.86343307 0.00046476 0.00038259 0.00000018 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.85907477 -0.00039674 -0.00030273 0.00000012 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.78915857 -0.00001560 -0.00001761 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76249117 -0.00000280 -0.00002873 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70327443 0.00000253 0.00001176 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.61923703 -0.00004139 -0.00000312 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61757459 0.00006645 0.00002269 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61238086 0.00001252 -0.00000228 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.57034084 0.00009501 0.00010673 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.57001004 -0.00019907 -0.00020738 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56350906 0.00011533 0.00012716 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54828275 0.00033947 0.00034923 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53787873 -0.00018388 -0.00018093 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.50054146 -0.00008131 -0.00007817 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.48887926 -0.00002230 -0.00001811 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.29587478 -0.00011376 -0.00009284 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24841002 0.00017637 0.00017152 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24689066 -0.00011617 -0.00011170 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19948855 0.00009119 0.00007703 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.10949965 -0.00008421 -0.00005677 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.08617930 0.00001228 0.00000694 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.95339527 0.00043425 0.00026772 0.00000012 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.94654296 -0.00042988 -0.00028905 0.00000012 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.88369635 -0.00009409 -0.00008454 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.87685222 0.00010953 0.00009433 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.87249392 0.00065533 0.00053557 0.00000035 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.80257772 -0.00005236 -0.00005052 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77591032 -0.00008674 -0.00007093 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71669358 -0.00000352 -0.00000529 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63265618 -0.00001545 -0.00002089 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.63099374 0.00000702 0.00000428 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62580001 0.00002078 0.00002666 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58375999 0.00034384 0.00036223 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58342920 -0.00059037 -0.00061790 0.00000036 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57692821 0.00036886 0.00039411 0.00000015 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.56170190 -0.00000069 0.00001022 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.55129788 0.00024789 0.00026343 0.00000007 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51396061 -0.00004622 -0.00004935 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50229841 0.00010470 0.00011122 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.30929393 -0.00041821 -0.00038372 0.00000016 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26182917 0.00059068 0.00057382 0.00000034 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26030981 -0.00057121 -0.00056527 0.00000032 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21290770 0.00019702 0.00016454 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.13987185 -0.00017373 -0.00011543 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.11655150 0.00001675 0.00000691 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.98376747 0.00059937 0.00039573 0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.97691516 -0.00013062 -0.00006136 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.91406855 -0.00124899 -0.00094775 0.00000118 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.90722442 0.00112288 0.00089170 0.00000100 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.90286612 0.00170866 0.00133412 0.00000228 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.83294992 -0.00021928 -0.00019748 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80628252 -0.00012708 -0.00010994 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.74706578 0.00001230 0.00000764 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66302837 0.00021675 0.00022537 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66136594 0.00030090 0.00024832 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65617221 -0.00022653 -0.00020034 0.00000005 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61413219 0.00036963 0.00038784 0.00000014 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61380139 -0.00026662 -0.00028606 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.60730041 0.00028095 0.00031036 0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.59207410 0.00063463 0.00061582 0.00000039 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.58167008 0.00071405 0.00069983 0.00000050 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54433281 -0.00011744 -0.00010965 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.53267061 0.00014917 0.00014962 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33966613 -0.00080899 -0.00074267 0.00000060 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.29220137 0.00015593 0.00016226 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.29068200 -0.00041562 -0.00043391 0.00000018 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24327990 0.00019771 0.00018206 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.15239886 -0.00011079 -0.00006694 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.12907850 0.00001251 0.00000402 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.99629447 0.00058349 0.00041955 0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.98944217 -0.00023581 -0.00013706 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.92659555 -0.00099621 -0.00076310 0.00000076 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.91975142 0.00088671 0.00070324 0.00000062 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.91539313 0.00094910 0.00072551 0.00000069 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.84547693 -0.00014309 -0.00012476 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.81880952 -0.00010336 -0.00005953 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.75959279 0.00000681 -0.00000507 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67555538 0.00025024 0.00019251 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67389294 0.00012872 0.00013357 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.66869922 -0.00021163 -0.00018202 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62665919 0.00019008 0.00020110 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62632840 -0.00047876 -0.00051463 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.61982742 0.00019433 0.00021107 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60460110 0.00055601 0.00053372 0.00000030 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59419709 0.00036074 0.00035460 0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55685982 -0.00012033 -0.00012657 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54519761 0.00008366 0.00008397 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35219313 -0.00065435 -0.00060529 0.00000040 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30472838 0.00047986 0.00050853 0.00000024 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30320901 -0.00029309 -0.00029956 0.00000009 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25580690 0.00011288 0.00009922 0.00000001 ATVX 1 Mu1.0001 Se1.024 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0.00000052 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.06058080 0.00000936 -0.00000295 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.06397578 -0.00000113 0.00000045 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.07113748 0.00000020 0.00000056 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.07402943 0.00002471 -0.00001049 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.07821186 0.00002173 -0.00000956 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.08139634 0.00003271 -0.00001376 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.08726368 -0.00002497 0.00001104 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.10106149 0.00000104 -0.00000056 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.10447739 0.00000117 -0.00000004 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.10807421 -0.00000348 0.00000261 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.11449270 0.00001827 -0.00001429 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.11887756 0.00001110 -0.00000578 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.12198121 0.00000076 -0.00000013 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.13038165 -0.00000189 0.00000118 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.13798174 -0.00000346 0.00000369 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.14259683 0.00000150 -0.00000179 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.15087588 -0.00000606 0.00000630 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.15824444 0.00000033 -0.00000025 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.17624831 0.00001291 -0.00001445 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.18760164 -0.00000556 0.00000688 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.20800248 -0.00000332 0.00000216 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.21497085 -0.00001087 0.00001138 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.22959556 0.00001442 -0.00001540 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.23282458 -0.00000778 0.00000763 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.24678555 0.00000164 0.00000581 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.25095836 0.00003577 -0.00003536 0.00000000 ATVX 1 Mu1.0042 Se1.024 0.25196361 0.00003792 -0.00003929 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.25475804 0.00001291 -0.00002647 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.25872808 0.00005761 -0.00006725 0.00000000 ATVX 1 Mu1.0045 Se1.024 0.26195097 0.00000665 -0.00000835 0.00000000 ATVX 1 Mu1.0046 Se1.024 0.26773968 0.00001617 -0.00002431 0.00000000 ATVX 1 Mu1.0047 Se1.024 0.26864815 -0.00000243 0.00000115 0.00000000 ATVX 1 Mu1.0048 Se1.024 0.27195440 -0.00001884 0.00001428 0.00000000 ATVX 1 Mu1.0049 Se1.024 0.27654597 0.00001981 -0.00002831 0.00000000 ATVX 1 Mu1.0050 Se1.024 0.27878586 -0.00000340 -0.00001064 0.00000000 ATVX 1 Mu1.0051 Se1.024 0.28084302 0.00003052 -0.00004166 0.00000000 ATVX 1 Mu1.0052 Se1.024 0.28235889 0.00000006 0.00000609 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.28350055 0.00004295 -0.00007833 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.28787975 -0.00003988 0.00004118 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.29068851 0.00006682 -0.00009669 -0.00000001 ATVX 1 Mu1.0056 Se1.024 0.29238033 0.00002332 -0.00002464 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.29289999 0.00007800 -0.00011012 -0.00000001 ATVX 1 Mu1.0058 Se1.024 0.29411519 0.00019919 -0.00023044 -0.00000005 ATVX 1 Mu1.0059 Se1.024 0.29712143 -0.00142172 0.00169065 -0.00000240 ATVX 1 Mu1.0060 Se1.024 0.29821139 0.00114290 -0.00135799 -0.00000155 ATVX 1 Mu1.0061 Se1.024 0.29895834 0.00017074 -0.00019843 -0.00000003 ATVX 1 Mu1.0001 Se1.025 -0.03405381 -0.00003569 -0.00000473 0.00000000 ATVX 1 Mu1.0002 Se1.025 -0.01188065 0.00000020 0.00000038 0.00000000 ATVX 1 Mu1.0003 Se1.025 -0.00333571 0.00000034 -0.00000008 0.00000000 ATVX 1 Mu1.0004 Se1.025 -0.00096879 -0.00000494 -0.00000002 0.00000000 ATVX 1 Mu1.0005 Se1.025 -0.00001100 0.00000202 0.00000000 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.01503622 -0.00000019 -0.00000005 0.00000000 ATVX 1 Mu1.0007 Se1.025 0.03567891 -0.00001306 0.00000211 0.00000000 ATVX 1 Mu1.0008 Se1.025 0.04241624 0.00000359 -0.00000157 0.00000000 ATVX 1 Mu1.0009 Se1.025 0.04462885 0.00000039 -0.00000066 0.00000000 ATVX 1 Mu1.0010 Se1.025 0.05588346 -0.00000128 0.00000117 0.00000000 ATVX 1 Mu1.0011 Se1.025 0.05775053 -0.00001174 0.00000361 0.00000000 ATVX 1 Mu1.0012 Se1.025 0.05954624 0.00000120 -0.00000047 0.00000000 ATVX 1 Mu1.0013 Se1.025 0.06529182 0.00000696 -0.00000356 0.00000000 ATVX 1 Mu1.0014 Se1.025 0.06766120 0.00000069 -0.00000054 0.00000000 ATVX 1 Mu1.0015 Se1.025 0.07004562 -0.00000087 0.00000081 0.00000000 ATVX 1 Mu1.0016 Se1.025 0.08591165 -0.00000030 0.00000016 0.00000000 ATVX 1 Mu1.0017 Se1.025 0.08930662 0.00000019 0.00000000 0.00000000 ATVX 1 Mu1.0018 Se1.025 0.09646832 0.00000590 -0.00000337 0.00000000 ATVX 1 Mu1.0019 Se1.025 0.09936027 -0.00001259 0.00000718 0.00000000 ATVX 1 Mu1.0020 Se1.025 0.10354271 -0.00000343 0.00000178 0.00000000 ATVX 1 Mu1.0021 Se1.025 0.10672718 -0.00000560 0.00000191 0.00000000 ATVX 1 Mu1.0022 Se1.025 0.11259452 0.00001698 -0.00000683 0.00000000 ATVX 1 Mu1.0023 Se1.025 0.12639233 0.00000216 -0.00000119 0.00000000 ATVX 1 Mu1.0024 Se1.025 0.12980823 0.00000650 -0.00000468 0.00000000 ATVX 1 Mu1.0025 Se1.025 0.13340506 -0.00000593 0.00000444 0.00000000 ATVX 1 Mu1.0026 Se1.025 0.13982355 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Se1.033 In2.006 In1.017 0.24799261 0.00026700 -0.00039827 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.25917487 -0.00002332 0.00005588 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.26334018 0.00045948 -0.00060506 -0.00000028 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.27106237 0.00003746 -0.00003241 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.28528428 0.00035263 -0.00044393 -0.00000016 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.29826911 -0.00001323 0.00002449 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.25208296 -0.00095832 0.00110285 -0.00000106 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.27741381 0.00012453 -0.00013031 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.28964000 -0.00029515 0.00040365 -0.00000012 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.24464720 -0.00028543 0.00032433 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.26997804 0.00009476 -0.00011739 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28220423 0.00039194 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Se1.031 In2.007 In1.012 0.29254765 -0.00056936 0.00072689 -0.00000041 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16145601 -0.00029145 0.00027977 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.23115174 0.00047700 -0.00053647 -0.00000026 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.18678685 -0.00000385 -0.00001810 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.25648259 -0.00022548 0.00025751 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.19901304 -0.00118221 0.00128298 -0.00000152 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.26870878 0.00015460 -0.00020010 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.21873876 0.00042909 -0.00049617 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.28843450 0.00000440 -0.00003523 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.22911648 -0.00045997 0.00056235 -0.00000026 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.29881221 0.00019620 -0.00027729 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25612109 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Mu2.0001 Se1.032 In2.007 In1.017 0.21712064 -0.00001287 0.00002748 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.017 0.28681638 -0.00004454 0.00005237 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.017 0.23104885 0.00026426 -0.00038617 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.017 0.24223111 0.00024322 -0.00027369 -0.00000007 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.24639643 0.00046855 -0.00056844 -0.00000027 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.25411862 0.00001170 0.00001070 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.26834052 0.00028442 -0.00032325 -0.00000009 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.28132536 0.00004283 -0.00001920 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.28493690 -0.00042938 0.00051031 -0.00000022 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.009 0.29748602 0.00028157 -0.00036120 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.21557780 -0.00065251 0.00070175 -0.00000046 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.010 0.28527353 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Mu2.0002 Se1.024 In2.008 In1.012 0.20432973 -0.00025730 0.00027581 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.012 0.15996484 0.00014244 -0.00011684 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.012 0.22966058 0.00015055 -0.00015761 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.17219103 -0.00018866 0.00018280 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.012 0.24188677 0.00012529 -0.00014696 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.19191676 0.00028089 -0.00032028 -0.00000009 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.012 0.26161249 0.00026019 -0.00031546 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.012 0.20229447 -0.00007259 0.00007921 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.012 0.27199020 0.00005619 -0.00005685 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.012 0.22929908 -0.00006565 0.00007629 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.012 0.29899481 -0.00021689 0.00027311 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.012 0.24389788 0.00013212 -0.00014119 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.25604249 -0.00026684 0.00032133 -0.00000009 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.012 0.27788698 0.00005221 -0.00006572 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.012 0.29181519 0.00041573 -0.00056911 -0.00000024 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.013 0.12495084 -0.00008951 0.00006843 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.013 0.19464657 0.00030167 -0.00031147 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.013 0.15028168 0.00004745 -0.00005281 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.013 0.21997742 -0.00003794 0.00004056 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.013 0.16250788 -0.00082797 0.00079082 -0.00000065 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.013 0.23220361 -0.00029967 0.00034816 -0.00000010 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.013 0.18223360 0.00013573 -0.00013195 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.013 0.25192933 -0.00015473 0.00018843 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.013 0.19261131 -0.00032102 0.00035426 -0.00000011 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.013 0.26230704 -0.00005583 0.00006253 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.013 0.21961592 -0.00000394 -0.00000155 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.013 0.28931165 0.00023181 -0.00028581 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.23421472 0.00015552 -0.00020207 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.24635933 0.00001925 -0.00001558 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.26820382 0.00011722 -0.00014108 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.28213203 0.00012344 -0.00016141 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.013 0.29331429 0.00077965 -0.00103763 -0.00000081 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.013 0.29747961 0.00084019 -0.00109680 -0.00000092 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.09368084 0.00004555 -0.00002787 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.16337658 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Mu2.0002 Se1.030 In2.008 In1.014 0.27264046 0.00019148 -0.00021734 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.014 0.21508933 0.00031988 -0.00040188 -0.00000013 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.014 0.28478506 0.00010172 -0.00014330 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.014 0.23693383 -0.00013428 0.00022214 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.25086204 -0.00007475 0.00006553 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.26204430 0.00040522 -0.00050830 -0.00000021 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.26620961 -0.00007479 0.00004777 0.00000000 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.27393181 0.00020421 -0.00022123 -0.00000005 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.014 0.28815371 0.00010800 -0.00014417 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 0.08026169 -0.00016642 0.00008435 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.14995743 -0.00009587 0.00008344 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10559254 0.00016249 -0.00010225 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.17528827 0.00006721 -0.00006601 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.11781873 -0.00004459 0.00003829 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.18751446 0.00008934 -0.00008778 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13754445 0.00018213 -0.00015342 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.20724018 0.00007024 -0.00008084 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14792216 -0.00013829 0.00012694 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.21761790 -0.00002087 0.00002430 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17492677 -0.00005391 0.00005447 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.24462251 -0.00003184 0.00004322 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.18952557 0.00034299 -0.00033653 -0.00000012 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.25922131 0.00017310 -0.00020602 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.20167018 -0.00037150 0.00042477 -0.00000016 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.27136591 -0.00014877 0.00018047 -0.00000003 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.22351468 -0.00004243 0.00002657 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.015 0.29321041 -0.00000392 -0.00000458 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.23744289 0.00022526 -0.00026839 -0.00000006 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.015 0.24862515 -0.00015184 0.00018277 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.25279046 0.00019366 -0.00025013 -0.00000005 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.26051266 0.00005099 -0.00009419 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.27473456 -0.00006928 0.00005505 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.28771940 -0.00012784 0.00014043 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.015 0.29133093 -0.00009428 0.00006512 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.04988950 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Mu2.0001 Se1.030 In2.008 In1.016 0.15915338 0.00048026 -0.00045950 -0.00000022 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.22884911 0.00042521 -0.00049692 -0.00000021 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.17129798 -0.00027349 0.00029224 -0.00000008 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.24099372 -0.00045696 0.00052115 -0.00000024 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.19314248 0.00004085 -0.00005324 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.016 0.26283821 -0.00015791 0.00017968 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.20707069 0.00030239 -0.00041037 -0.00000012 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.016 0.27676643 0.00033590 -0.00042118 -0.00000014 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.21825295 -0.00018564 0.00019686 -0.00000004 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.016 0.28794869 -0.00059828 0.00072619 -0.00000043 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.22241826 0.00032941 -0.00039967 -0.00000013 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.016 0.29211400 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Mu2.0001 Se1.026 In2.008 In1.017 0.07491953 -0.00007320 0.00002713 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.017 0.14461526 0.00001777 -0.00002006 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.017 0.09464525 0.00013670 -0.00008957 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.017 0.16434098 0.00019057 -0.00017472 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.017 0.10502296 -0.00004862 0.00002166 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.017 0.17471870 0.00012422 -0.00011964 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.017 0.13202757 -0.00005710 0.00003266 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.017 0.20172331 -0.00012020 0.00012007 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.017 0.14662637 0.00018387 -0.00016731 -0.00000003 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.017 0.21632211 0.00025167 -0.00027307 -0.00000007 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.15877098 0.00003929 -0.00007085 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.017 0.22846671 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Mu2.0001 Se1.038 In2.008 In1.017 0.24482019 0.00003975 -0.00002836 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.24843173 -0.00029978 0.00034530 -0.00000010 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.26809442 -0.00030085 0.00036526 -0.00000011 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.28630685 -0.00011896 0.00015360 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27888744 -0.00005157 0.00006416 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.19697922 -0.00001163 0.00001688 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.010 0.26667495 -0.00001107 0.00001058 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22231006 0.00007917 -0.00008827 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.010 0.29200579 0.00005898 -0.00006744 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23453625 -0.00066056 0.00078453 -0.00000052 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25426197 0.00003059 -0.00003794 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.26463969 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Mu2.0002 Se1.025 In2.009 In1.013 0.20137884 -0.00005290 0.00004666 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14390930 -0.00002697 0.00004565 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.21360503 0.00054664 -0.00058705 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16363502 0.00045749 -0.00043528 -0.00000020 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.23333075 0.00002118 -0.00003143 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17401273 -0.00059652 0.00059213 -0.00000035 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24370846 -0.00036728 0.00043611 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20101734 -0.00011521 0.00011825 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.27071307 -0.00007121 0.00008952 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21561614 0.00008481 -0.00010747 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28531187 0.00000642 -0.00002252 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22776075 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Mu2.0002 Se1.026 In2.009 In1.014 0.18233503 -0.00021128 0.00018573 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13236502 -0.00040198 0.00031413 -0.00000013 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.20206075 0.00030946 -0.00033451 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14274273 -0.00057384 0.00049430 -0.00000028 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.21243847 0.00031263 -0.00031490 -0.00000010 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16974734 0.00025967 -0.00024646 -0.00000006 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.23944308 -0.00026756 0.00032046 -0.00000009 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18434614 -0.00085841 0.00085916 -0.00000074 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25404188 0.00083186 -0.00101363 -0.00000084 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19649075 -0.00149665 0.00157456 -0.00000236 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26618648 0.00043983 -0.00049386 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21833525 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Mu2.0002 Se1.025 In2.009 In1.015 0.15668969 -0.00012668 0.00012283 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09922015 -0.00081223 0.00051239 -0.00000042 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.16891588 -0.00008387 0.00008166 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11894587 0.00016121 -0.00011472 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.18864160 -0.00012419 0.00013027 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12932358 0.00006787 -0.00005242 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.19901932 -0.00003518 0.00003398 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15632819 -0.00006755 0.00005786 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.22602393 0.00011241 -0.00013250 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17092699 0.00043390 -0.00041804 -0.00000018 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.24062273 -0.00030808 0.00037672 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18307160 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Mu2.0001 Se1.039 In2.009 In1.015 0.27273235 -0.00012361 0.00015999 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29239505 0.00052283 -0.00067359 -0.00000035 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03129092 0.00002608 -0.00000507 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.10098665 0.00010689 -0.00007059 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05662176 0.00015339 -0.00005681 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.12631749 0.00004649 -0.00002715 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06884795 -0.00065608 0.00029986 -0.00000020 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.13854369 -0.00069869 0.00055666 -0.00000039 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08857367 0.00006913 -0.00003896 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.15826941 -0.00002573 0.00002841 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09895139 -0.00017584 0.00010825 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.16864712 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Mu2.0002 Se1.034 In2.009 In1.016 0.26935011 0.00099413 -0.00117301 -0.00000117 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20381968 0.00045256 -0.00052002 -0.00000024 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.27351542 0.00057610 -0.00070261 -0.00000040 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21154188 0.00032401 -0.00031366 -0.00000010 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.28123761 0.00011455 -0.00009083 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22576378 0.00025704 -0.00028543 -0.00000007 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.29545951 0.00035335 -0.00040362 -0.00000014 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23874862 -0.00024857 0.00030648 -0.00000008 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24236016 -0.00009388 0.00012359 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26202285 0.00050827 -0.00062030 -0.00000032 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28023528 -0.00065381 0.00082829 -0.00000054 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01876391 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Mu2.0001 Se1.030 In2.009 In1.017 0.12802779 -0.00026639 0.00020378 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.19772353 0.00052787 -0.00055554 -0.00000029 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14017240 -0.00057611 0.00047860 -0.00000028 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.20986813 0.00071130 -0.00073689 -0.00000052 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16201689 -0.00004361 0.00005233 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23171263 0.00006693 -0.00007325 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17594511 -0.00012559 0.00012681 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24564084 0.00009223 -0.00010678 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18712737 0.00003174 -0.00004536 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25682310 0.00059288 -0.00067778 -0.00000040 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19129268 -0.00042202 0.00043622 -0.00000018 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26098841 0.00058702 -0.00067572 -0.00000040 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19901487 0.00003111 -0.00005540 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26871061 0.00006491 -0.00003737 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21323677 -0.00034677 0.00037800 -0.00000013 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28293251 0.00072236 -0.00087773 -0.00000063 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22622161 0.00034473 -0.00038312 -0.00000013 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29591735 -0.00032332 0.00039566 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22983315 0.00002401 -0.00002542 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29952889 -0.00045323 0.00058835 -0.00000027 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.24949584 -0.00038935 0.00044724 -0.00000017 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26770827 -0.00017268 0.00020866 -0.00000004 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29326807 0.00008385 -0.00010260 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25202990 0.00026185 -0.00034475 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28168922 0.00017711 -0.00023684 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24234674 -0.00017137 0.00018825 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27200607 -0.00008605 0.00009785 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23266358 0.00022460 -0.00027985 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26232291 0.00039150 -0.00050670 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29202054 0.00013654 -0.00017498 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28458477 -0.00026463 0.00034842 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21107674 -0.00021611 0.00024334 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.28077248 0.00060144 -0.00070744 -0.00000043 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24073607 -0.00021363 0.00025229 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29122983 -0.00030219 0.00040017 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20139359 -0.00018167 0.00020454 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.27108932 -0.00023509 0.00028872 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23105291 0.00024377 -0.00029293 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28154667 0.00020656 -0.00025084 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.17012359 -0.00040713 0.00039333 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.23981932 0.00043039 -0.00048591 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19978291 0.00014057 -0.00016182 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.26947865 0.00003863 -0.00002778 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.25027667 0.00055729 -0.00067408 -0.00000038 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27655310 -0.00027324 0.00036034 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27860139 -0.00005795 0.00007729 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27116562 0.00026675 -0.00034214 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19765759 0.00023095 -0.00024819 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26735333 0.00006976 -0.00008018 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22731692 0.00023193 -0.00027781 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29701265 0.00029516 -0.00036553 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27781068 0.00026721 -0.00034936 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18797444 -0.00011454 0.00011916 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25767017 -0.00009762 0.00011975 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21763376 -0.00025586 0.00029506 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28732949 -0.00024019 0.00029808 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26812752 -0.00013439 0.00015991 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29440394 -0.00021377 0.00029095 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15670444 0.00021371 -0.00019542 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.22640017 -0.00007674 0.00009169 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18636376 -0.00022028 0.00023637 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.25605950 0.00006527 -0.00008236 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23685752 -0.00051213 0.00060352 -0.00000031 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26313395 0.00016192 -0.00020583 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29094137 -0.00032594 0.00040637 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29857360 -0.00056691 0.00073282 -0.00000042 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14328529 0.00001651 -0.00001719 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.21298102 0.00006809 -0.00007705 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17294461 0.00022612 -0.00022519 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.24264035 0.00004349 -0.00004283 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22343837 0.00035549 -0.00041372 -0.00000015 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.29313411 0.00005973 -0.00007719 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24971480 0.00002715 -0.00003621 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27752222 0.00005275 -0.00006636 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28515445 0.00022152 -0.00028118 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28939983 0.00011247 -0.00014842 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24822919 -0.00003939 0.00005553 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27788852 0.00010995 -0.00012272 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24079343 0.00019884 -0.00024455 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27045275 0.00001635 -0.00004262 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16728540 0.00023642 -0.00022969 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23698113 0.00060859 -0.00068004 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19694472 0.00030188 -0.00033122 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26664046 0.00082543 -0.00095941 -0.00000079 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24743848 0.00022631 -0.00028569 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27371490 -0.00012231 0.00016563 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15760224 -0.00019897 0.00018636 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22729797 -0.00034250 0.00039825 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18726156 -0.00033014 0.00034012 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25695730 -0.00071952 0.00085485 -0.00000062 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23775532 -0.00009307 0.00010373 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26403174 -0.00019735 0.00026572 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29183917 0.00029259 -0.00038035 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29947140 -0.00013474 0.00017553 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12633224 0.00011774 -0.00008680 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.19602798 0.00044200 -0.00044413 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15599157 -0.00035328 0.00032496 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.22568730 0.00007856 -0.00007456 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20648532 -0.00038954 0.00042726 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.27618106 -0.00041939 0.00049930 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23276175 0.00020251 -0.00023046 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26056917 -0.00009729 0.00010898 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26820141 -0.00041984 0.00052461 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27244678 0.00008602 -0.00009472 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29554213 -0.00076507 0.00097572 -0.00000075 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11291309 0.00008835 -0.00006674 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.18260883 0.00008595 -0.00008775 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14257242 0.00038650 -0.00033038 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.21226815 0.00030576 -0.00032288 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19306617 0.00038920 -0.00041964 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.26276191 0.00040657 -0.00048730 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21934260 -0.00002687 0.00002503 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.28903833 0.00004849 -0.00007597 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24715002 -0.00008489 0.00010207 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25478226 0.00022041 -0.00026831 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25902763 -0.00000767 0.00000077 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28212298 0.00055875 -0.00069875 -0.00000039 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08254089 0.00009810 -0.00005639 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.15223663 0.00028401 -0.00025163 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11220022 0.00032674 -0.00022937 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.18189595 0.00067029 -0.00063704 -0.00000043 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16269398 0.00024344 -0.00023953 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.23238971 0.00035956 -0.00042305 -0.00000015 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.18897040 -0.00006902 0.00007061 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.25866613 -0.00007732 0.00005315 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21677782 -0.00015559 0.00017779 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.28647356 -0.00042450 0.00050766 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22441006 0.00011218 -0.00012929 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.29410579 0.00015660 -0.00018835 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22865543 -0.00006811 0.00007313 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.29835117 -0.00011262 0.00013888 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25175079 0.00041767 -0.00049160 -0.00000021 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27267334 -0.00017531 0.00021846 -0.00000004 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27909680 0.00016554 -0.00020248 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23570219 0.00008005 -0.00009320 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26536151 0.00007475 -0.00008691 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22826642 -0.00005136 0.00005691 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29796215 0.00041404 -0.00056219 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25792575 0.00006695 -0.00008513 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15475839 -0.00000206 -0.00000388 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22445413 0.00057654 -0.00063665 -0.00000037 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18441772 0.00007266 -0.00008435 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25411345 0.00060919 -0.00069148 -0.00000042 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23491147 -0.00004103 0.00004611 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26118790 -0.00002384 0.00003966 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28899532 -0.00002564 0.00004404 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29662756 -0.00006959 0.00009401 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14507523 -0.00024188 0.00021622 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21477097 -0.00024154 0.00028503 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17473456 -0.00008508 0.00008314 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24443029 -0.00048045 0.00056121 -0.00000027 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22522832 0.00007903 -0.00008762 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29492405 0.00031753 -0.00035635 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25150474 -0.00008024 0.00010776 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27931216 0.00044833 -0.00057514 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28694440 0.00009288 -0.00011959 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29118977 -0.00005232 0.00005297 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11380524 -0.00023928 0.00017267 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18350097 0.00051107 -0.00050182 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14346456 -0.00012649 0.00010377 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21316030 0.00016347 -0.00015621 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19395832 0.00025571 -0.00026345 -0.00000007 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26365405 -0.00046896 0.00051998 -0.00000024 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22023474 -0.00010119 0.00012844 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28993048 0.00024300 -0.00031779 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24804217 0.00038823 -0.00046219 -0.00000018 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25567440 0.00027529 -0.00033115 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25991977 -0.00023663 0.00026876 -0.00000006 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28301513 0.00001184 -0.00001760 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10038609 0.00012624 -0.00008347 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17008182 0.00000076 0.00000057 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13004541 0.00012834 -0.00010107 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19974115 0.00019062 -0.00019994 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18053917 -0.00013778 0.00013273 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25023490 0.00026320 -0.00030389 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20681559 0.00002626 -0.00003317 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27651133 -0.00000279 -0.00000280 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23462302 -0.00024349 0.00028621 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24225525 -0.00018348 0.00021722 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24650062 0.00016930 -0.00018697 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26959598 0.00007490 -0.00009210 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29051853 0.00035518 -0.00044182 -0.00000016 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29694199 0.00026301 -0.00034793 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07001389 0.00010136 -0.00004808 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13970962 0.00038498 -0.00031685 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09967321 0.00010494 -0.00006936 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16936895 0.00067653 -0.00061832 -0.00000042 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15016697 -0.00008812 0.00007044 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21986271 -0.00009087 0.00007831 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17644340 0.00001695 -0.00001120 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24613913 -0.00000978 -0.00002282 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20425082 -0.00018684 0.00020788 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27394655 -0.00064683 0.00077629 -0.00000050 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21188305 -0.00013660 0.00015097 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28157879 -0.00013289 0.00016538 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21612843 0.00017475 -0.00018701 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28582416 0.00035908 -0.00040965 -0.00000015 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23922378 0.00005361 -0.00006233 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26014634 0.00030277 -0.00036487 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26656979 0.00018636 -0.00023253 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.05748688 -0.00004467 0.00001637 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.12718262 0.00032475 -0.00025009 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08714621 -0.00001890 0.00000825 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.15684194 0.00035295 -0.00030170 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13763997 0.00009081 -0.00007602 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.20733570 -0.00024280 0.00023177 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16391639 -0.00003222 0.00003700 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.23361212 0.00006591 -0.00009508 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19172381 0.00008066 -0.00007806 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.26141955 -0.00053930 0.00064669 -0.00000035 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19935605 0.00005425 -0.00005601 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.26905178 -0.00025097 0.00030339 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20360142 -0.00005771 0.00005917 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.27329716 0.00035172 -0.00038572 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22669678 -0.00000523 0.00000844 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.29639251 0.00023416 -0.00026634 -0.00000006 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24761933 -0.00011763 0.00013847 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25404279 -0.00011068 0.00013447 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29180414 -0.00006046 0.00007677 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29914790 -0.00008688 0.00010958 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25214677 -0.00031977 0.00041700 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28180609 -0.00006681 0.00013603 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19870824 0.00098712 -0.00108991 -0.00000108 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26840397 0.00259462 -0.00315330 -0.00000818 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22836756 0.00073083 -0.00085833 -0.00000063 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29806330 0.00197476 -0.00242173 -0.00000478 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27886132 0.00077164 -0.00116337 -0.00000090 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23520302 -0.00110111 0.00131469 -0.00000145 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26486234 -0.00006009 0.00013938 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18176448 -0.00004731 0.00005321 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25146022 -0.00090739 0.00102933 -0.00000093 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21142381 0.00020697 -0.00023308 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28111954 -0.00012782 0.00009181 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26191757 0.00071651 -0.00099656 -0.00000071 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28819399 -0.00050380 0.00070522 -0.00000036 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16482073 -0.00095980 0.00088337 -0.00000085 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.23451647 -0.00024513 0.00032002 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19448006 0.00063987 -0.00072858 -0.00000047 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26417579 0.00011085 -0.00008278 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24497381 0.00153495 -0.00181838 -0.00000279 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.27125024 -0.00090212 0.00128036 -0.00000116 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.29905766 0.00178561 -0.00219825 -0.00000393 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27215086 0.00013116 -0.00008756 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19869785 -0.00067026 0.00073041 -0.00000049 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26839358 0.00038262 -0.00056586 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22835717 0.00000212 0.00004207 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29805291 -0.00036611 0.00034172 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27885093 0.00029088 -0.00046867 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14525932 0.00018278 -0.00017383 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21495505 0.00016042 -0.00023719 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17491864 0.00040563 -0.00042448 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24461438 0.00069251 -0.00084918 -0.00000059 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22541240 0.00051914 -0.00075142 -0.00000039 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29510813 0.00018673 -0.00041600 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25168882 -0.00015169 0.00018813 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27949625 -0.00022722 0.00033236 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28712848 -0.00005781 0.00005400 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29137385 -0.00030899 0.00032698 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12831556 -0.00073029 0.00054447 -0.00000040 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19801130 -0.00030471 0.00034865 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15797489 0.00052500 -0.00053703 -0.00000028 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22767062 0.00012788 -0.00011701 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20846865 0.00114554 -0.00131924 -0.00000151 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27816438 0.00014410 -0.00011997 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23474507 -0.00067034 0.00087040 -0.00000058 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26255249 0.00140784 -0.00166337 -0.00000234 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27018473 -0.00064780 0.00077461 -0.00000050 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27443010 -0.00039606 0.00038846 -0.00000015 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29752546 0.00094489 -0.00119505 -0.00000113 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09181040 -0.00019209 0.00009287 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16150613 -0.00004165 0.00002736 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12146972 0.00024693 -0.00020830 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19116545 0.00014066 -0.00014513 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17196348 0.00057397 -0.00063303 -0.00000036 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24165921 0.00012562 -0.00017722 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19823990 -0.00014399 0.00015754 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26793564 -0.00004760 0.00005382 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22604732 0.00046388 -0.00050168 -0.00000023 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29574306 0.00002232 -0.00001769 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23367956 -0.00023739 0.00026032 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.23792493 -0.00028303 0.00027012 -0.00000008 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26102029 0.00006654 -0.00008025 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28194284 0.00027041 -0.00032537 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28836630 -0.00047491 0.00061898 -0.00000029 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25355228 0.00037247 -0.00043145 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28321160 -0.00034176 0.00040853 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18009927 -0.00031218 0.00030724 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24979500 -0.00030082 0.00032107 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20975859 0.00011305 -0.00010268 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27945433 0.00002302 -0.00000185 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26025235 0.00021215 -0.00025504 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28652877 -0.00010912 0.00013702 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12666074 -0.00053911 0.00042556 -0.00000023 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19635647 0.00089558 -0.00091053 -0.00000082 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15632006 -0.00058495 0.00053959 -0.00000032 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22601580 -0.00058809 0.00066213 -0.00000039 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20681382 -0.00014062 0.00018467 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27650955 -0.00094340 0.00114289 -0.00000108 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23309024 -0.00019051 0.00022906 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26089767 0.00082535 -0.00101879 -0.00000084 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26852990 -0.00070186 0.00088814 -0.00000062 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27277527 -0.00001732 0.00000811 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29587063 -0.00083332 0.00105434 -0.00000088 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10971698 -0.00093168 0.00062846 -0.00000059 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17941272 -0.00014443 0.00015065 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13937631 0.00087862 -0.00072765 -0.00000064 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20907204 -0.00007659 0.00006160 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18987007 0.00178452 -0.00183057 -0.00000327 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25956580 -0.00003599 0.00004469 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21614649 -0.00057244 0.00062278 -0.00000036 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28584222 -0.00003543 0.00006234 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24395391 0.00180576 -0.00212168 -0.00000383 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25158615 -0.00185357 0.00220598 -0.00000409 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25583152 -0.00033317 0.00032243 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27892688 0.00142238 -0.00177596 -0.00000253 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29984943 0.00170129 -0.00216343 -0.00000368 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07321182 -0.00052085 0.00024429 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14290755 0.00009303 -0.00007211 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10287114 0.00025443 -0.00016048 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17256687 -0.00015644 0.00014070 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15336490 0.00091185 -0.00079869 -0.00000073 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22306063 -0.00021013 0.00023215 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17964132 -0.00027866 0.00026661 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24933706 0.00008373 -0.00009178 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20744874 0.00111278 -0.00120326 -0.00000134 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27714448 -0.00002315 0.00002076 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21508098 -0.00107257 0.00119290 -0.00000128 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28477671 -0.00027399 0.00033894 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21932635 -0.00048782 0.00049399 -0.00000024 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28902209 0.00012724 -0.00015203 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24242171 0.00044135 -0.00051510 -0.00000023 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26334426 0.00108281 -0.00132756 -0.00000144 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26976772 -0.00083167 0.00103117 -0.00000086 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05461324 -0.00154291 0.00054963 -0.00000085 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.12430897 0.00013396 -0.00010150 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08427256 0.00105387 -0.00056885 -0.00000060 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.15396829 0.00018162 -0.00014809 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13476632 0.00201481 -0.00161564 -0.00000326 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.20446205 0.00024696 -0.00028398 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16104274 -0.00103480 0.00094960 -0.00000098 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.23073848 0.00002061 -0.00003036 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.18885016 0.00212975 -0.00216992 -0.00000462 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.25854590 -0.00022807 0.00026181 -0.00000006 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19648240 -0.00004458 0.00003483 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.26617813 -0.00006356 0.00007303 0.00000000 VJAIP 2 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Mu2.0002 Se2.017 In1.016 In1.015 0.28903833 -0.00003106 0.00002131 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24715002 -0.00020936 0.00024442 -0.00000005 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25478226 -0.00008495 0.00010110 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25902763 -0.00022581 0.00027024 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28212298 0.00017291 -0.00021562 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23570219 0.00003398 -0.00004001 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26536151 0.00007703 -0.00007984 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22826642 0.00009609 -0.00010856 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29796215 -0.00054527 0.00064842 -0.00000035 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25792575 0.00005694 -0.00008283 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15475839 0.00017174 -0.00014886 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22445413 -0.00025076 0.00026770 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18441772 0.00021403 -0.00022163 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25411345 0.00011493 -0.00014292 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23491147 -0.00003334 0.00003856 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26118790 -0.00002831 0.00004114 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28899532 -0.00028888 0.00035743 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29662756 -0.00011778 0.00014970 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14507523 -0.00022246 0.00019288 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21477097 0.00004648 -0.00003678 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17473456 -0.00020679 0.00019342 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24443029 0.00000260 -0.00000727 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22522832 0.00014463 -0.00015840 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29492405 0.00025799 -0.00033562 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25150474 -0.00014902 0.00018452 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27931216 0.00038861 -0.00050053 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28694440 0.00027798 -0.00036185 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29118977 -0.00022664 0.00028374 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11380524 -0.00016510 0.00011619 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18350097 -0.00035588 0.00034788 -0.00000012 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14346456 -0.00032880 0.00027938 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21316030 0.00033866 -0.00036203 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19395832 0.00014281 -0.00015163 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26365405 0.00043603 -0.00051398 -0.00000022 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22023474 -0.00000070 0.00000289 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28993048 -0.00032751 0.00040951 -0.00000013 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24804217 0.00038048 -0.00046439 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25567440 0.00015733 -0.00019670 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25991977 -0.00028770 0.00035174 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28301513 -0.00030109 0.00037560 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10038609 0.00018191 -0.00011240 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17008182 -0.00001577 0.00001272 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13004541 0.00029371 -0.00022897 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19974115 -0.00026995 0.00027493 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18053917 -0.00012409 0.00012584 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25023490 -0.00051016 0.00057976 -0.00000030 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20681559 0.00003510 -0.00003749 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27651133 0.00001350 -0.00002936 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23462302 -0.00036340 0.00042411 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24225525 -0.00016013 0.00019199 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24650062 0.00030865 -0.00036465 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26959598 0.00028182 -0.00033929 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29051853 0.00046176 -0.00058902 -0.00000027 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29694199 0.00037162 -0.00046892 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07001389 0.00019011 -0.00008365 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13970962 0.00019268 -0.00015236 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09967321 0.00029682 -0.00018230 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16936895 -0.00010795 0.00008961 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15016697 -0.00010913 0.00009298 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21986271 -0.00067402 0.00072555 -0.00000049 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17644340 0.00001774 -0.00001829 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24613913 0.00023212 -0.00026535 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20425082 -0.00036559 0.00038802 -0.00000014 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.27394655 -0.00042267 0.00050669 -0.00000021 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21188305 -0.00015905 0.00017570 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.28157879 -0.00053204 0.00063086 -0.00000034 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21612843 0.00023221 -0.00025752 -0.00000006 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28582416 0.00059823 -0.00072226 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23922378 0.00027057 -0.00030717 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26014634 0.00039038 -0.00047446 -0.00000019 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26656979 0.00039581 -0.00047255 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25214677 0.00080170 -0.00095002 -0.00000076 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28180609 0.00044491 -0.00057962 -0.00000026 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23520302 0.00066666 -0.00078077 -0.00000052 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26486234 0.00036322 -0.00046765 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18176448 -0.00098588 0.00095837 -0.00000094 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25146022 -0.00098290 0.00109527 -0.00000108 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21142381 -0.00024664 0.00023039 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28111954 -0.00029186 0.00035142 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26191757 -0.00036957 0.00049839 -0.00000018 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28819399 -0.00051304 0.00068707 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27215086 0.00000719 -0.00005069 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19869785 0.00055152 -0.00059466 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26839358 0.00073737 -0.00086401 -0.00000064 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22835717 0.00040962 -0.00049071 -0.00000020 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29805291 -0.00057170 0.00074649 -0.00000043 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27885093 0.00006848 -0.00000584 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14525932 -0.00064465 0.00054714 -0.00000035 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21495505 -0.00075999 0.00079202 -0.00000060 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17491864 0.00014894 -0.00016780 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24461438 0.00029435 -0.00033306 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22541240 -0.00020737 0.00027179 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29510813 -0.00009401 0.00011018 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25168882 -0.00012946 0.00016967 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27949625 0.00078134 -0.00099455 -0.00000078 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28712848 0.00023395 -0.00029862 -0.00000007 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29137385 0.00024985 -0.00030005 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12831556 0.00009795 -0.00006674 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19801130 0.00008903 -0.00008328 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15797489 0.00013402 -0.00009783 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22767062 0.00019084 -0.00023140 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20846865 0.00019397 -0.00021433 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27816438 0.00009497 -0.00012101 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23474507 0.00025242 -0.00028282 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26255249 -0.00005094 0.00007619 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27018473 -0.00017151 0.00021886 -0.00000004 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27443010 -0.00059816 0.00073167 -0.00000044 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29752546 0.00001647 -0.00002908 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25355228 -0.00080680 0.00099180 -0.00000080 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28321160 0.00065609 -0.00082692 -0.00000054 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18009927 0.00030703 -0.00033774 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24979500 -0.00041741 0.00042978 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20975859 -0.00000328 0.00001744 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27945433 0.00015634 -0.00015592 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26025235 0.00032343 -0.00036586 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28652877 -0.00009950 0.00010306 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12666074 0.00108982 -0.00082883 -0.00000090 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19635647 0.00144625 -0.00146876 -0.00000212 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15632006 0.00071036 -0.00062958 -0.00000045 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22601580 -0.00079470 0.00087482 -0.00000070 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20681382 -0.00027625 0.00030067 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27650955 -0.00154515 0.00188298 -0.00000291 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23309024 0.00057840 -0.00066971 -0.00000039 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26089767 -0.00142166 0.00173864 -0.00000247 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26852990 -0.00086781 0.00109426 -0.00000095 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27277527 0.00025859 -0.00032016 -0.00000008 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29587063 0.00051366 -0.00062643 -0.00000032 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10971698 -0.00061155 0.00039659 -0.00000024 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17941272 -0.00002528 0.00003669 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13937631 -0.00001922 0.00003138 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20907204 0.00002982 -0.00003890 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18987007 -0.00009027 0.00010205 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25956580 0.00015294 -0.00019789 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21614649 -0.00042598 0.00045370 -0.00000019 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28584222 -0.00004572 0.00006644 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24395391 0.00039353 -0.00044482 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25158615 0.00034080 -0.00041182 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25583152 -0.00047678 0.00056656 -0.00000027 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27892688 0.00007595 -0.00006115 0.00000000 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29984943 -0.00072467 0.00091575 -0.00000066 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07321182 -0.00016599 0.00006799 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14290755 0.00024407 -0.00019672 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10287114 0.00024591 -0.00015098 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17256687 -0.00012876 0.00011878 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15336490 -0.00020899 0.00020026 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22306063 -0.00025197 0.00027670 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17964132 -0.00017772 0.00015849 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24933706 0.00014968 -0.00017779 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20744874 -0.00022236 0.00026950 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27714448 -0.00027991 0.00033372 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21508098 0.00011053 -0.00011194 -0.00000001 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28477671 -0.00037059 0.00044784 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21932635 0.00038830 -0.00044918 -0.00000017 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28902209 0.00020770 -0.00025331 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24242171 0.00034915 -0.00038685 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26334426 -0.00074114 0.00089304 -0.00000066 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26976772 -0.00017397 0.00017823 -0.00000003 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9904 1.9900 1.9891 1.9890 1.9875 1.9873 1 FE1 1s 0.0232 0.4148 0.0046 0.0207 0.0065 0.0906 0.0114 0.0334 -0.0071 0.0564 2 FE1 1s 0.0407 0.7281 0.0075 0.0351 0.0116 0.1692 0.0199 0.0603 -0.0127 0.1045 3 FE1 1s 0.0252 0.4878 0.0077 0.0429 0.0113 0.1387 0.0227 0.0606 -0.0144 0.1004 4 FE1 1s 0.0123 0.0268 -0.0166 0.0382 -0.0268 -0.0261 -0.0367 -0.0372 0.0100 0.0846 5 FE1 1s 0.0001 0.0064 0.1286 -0.0974 0.0854 -0.1278 0.0901 0.0634 -0.0412 -0.2116 6 FE1 1s 0.0069 -0.0084 0.0022 0.0139 0.0260 0.0307 -0.0008 -0.0224 -0.0340 0.0599 7 FE1 2px -0.0001 0.0000 -0.0006 0.0014 0.0649 -0.0052 0.0255 -0.0169 0.0471 -0.0235 8 FE1 2px -0.0004 0.0002 -0.0041 0.0095 0.4262 -0.0343 0.1682 -0.1117 0.3129 -0.1564 9 FE1 2px -0.0009 -0.0003 -0.0060 0.0070 0.2213 -0.0174 0.0827 -0.0548 0.1853 -0.0830 10 FE1 2px 0.0107 -0.0005 0.0506 -0.0005 0.0253 -0.0022 -0.0004 -0.0035 0.0098 0.0089 11 FE1 2px -0.0110 0.0049 -0.0505 -0.0148 0.1238 -0.0109 0.0697 -0.0400 -0.1486 -0.0037 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0972 -0.0019 -0.0099 0.0010 0.0058 -0.0039 0.0416 13 FE1 2pz -0.0042 0.0058 0.0007 -0.6419 -0.0130 -0.0654 0.0068 0.0389 -0.0258 0.2785 14 FE1 2pz -0.0024 -0.0027 0.0010 -0.3410 -0.0060 -0.0122 0.0046 0.0276 -0.0185 0.1846 15 FE1 2pz -0.0121 0.0321 0.0056 -0.1013 0.0028 -0.1206 0.0267 0.0088 0.0255 -0.2485 16 FE1 2pz -0.0057 0.0325 -0.0246 -0.0508 -0.0583 -0.0874 -0.0293 -0.0157 0.0730 -0.1539 17 FE1 3d0 0.0118 -0.0057 0.0169 -0.0017 0.0033 -0.0482 0.0213 0.0288 0.0062 -0.0081 18 FE1 3d0 0.0063 0.0014 0.0073 0.0008 0.0039 -0.0154 0.0082 0.0092 -0.0019 0.0061 19 FE1 3d0 0.0147 -0.0126 -0.0307 0.0342 -0.0549 0.0675 -0.0718 -0.0521 0.0400 0.1234 20 FE1 3d1+ -0.0010 0.0005 -0.0015 -0.0015 0.0113 0.0031 0.0166 -0.0129 -0.0336 -0.0024 21 FE1 3d1+ -0.0013 0.0004 -0.0043 -0.0023 0.0264 0.0002 0.0215 -0.0143 -0.0432 -0.0008 22 FE1 3d1+ -0.0178 -0.0008 -0.0880 -0.0027 0.1472 0.0054 0.0800 -0.0316 -0.1809 0.0275 23 FE1 3d2+ 0.0019 -0.0002 0.0071 0.0006 -0.0127 -0.0010 -0.0109 0.0061 0.0286 0.0009 24 FE1 3d2+ 0.0020 -0.0002 0.0099 0.0007 -0.0227 -0.0006 -0.0143 0.0081 0.0353 -0.0018 25 FE1 3d2+ -0.0168 -0.0028 -0.0901 0.0105 -0.0145 0.0145 -0.0054 0.0154 0.0069 0.0123 26 FE1 4f0 -0.0001 -0.0001 0.0000 -0.0023 0.0001 -0.0003 0.0000 -0.0002 -0.0009 0.0014 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0015 0.0010 -0.0016 0.0010 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0001 -0.0002 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0003 -0.0001 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4152 -0.0270 -0.0773 -0.0163 0.0027 0.0267 0.0315 0.0628 0.0057 -0.0426 31 FE2 1s 0.7398 -0.0481 -0.1353 -0.0324 0.0051 0.0514 0.0604 0.1190 0.0123 -0.0867 32 FE2 1s 0.4695 -0.0329 -0.0869 -0.0179 0.0036 0.0383 0.0534 0.1033 0.0074 -0.0519 33 FE2 1s 0.0323 0.0091 0.0006 0.0123 0.0110 -0.1037 -0.0151 -0.0529 -0.0200 -0.0024 34 FE2 1s -0.0101 -0.0083 -0.1271 0.0752 -0.0969 0.1231 -0.0950 -0.0657 0.0605 0.1640 35 FE2 1s -0.0024 0.0116 -0.0058 -0.0222 -0.0190 -0.0357 -0.0058 0.0018 0.0264 -0.0659 36 FE2 2px 0.0012 -0.0001 0.0099 0.0002 0.0194 -0.0048 -0.0680 0.0354 -0.0526 -0.0320 37 FE2 2px 0.0073 -0.0007 0.0635 0.0016 0.1282 -0.0317 -0.4507 0.2348 -0.3503 -0.2133 38 FE2 2px -0.0009 0.0000 0.0115 0.0010 0.0650 -0.0162 -0.2357 0.1244 -0.1735 -0.1083 39 FE2 2px 0.0011 -0.0002 0.0159 -0.0017 0.0484 -0.0058 -0.0107 0.0060 -0.0298 0.0113 40 FE2 2px 0.0473 -0.0043 0.2311 0.0008 -0.0121 -0.0043 -0.0241 -0.0059 0.0502 0.0145 41 FE2 2pz -0.0003 0.0006 0.0032 0.0090 -0.0022 -0.0455 0.0400 0.0682 -0.0050 0.0162 42 FE2 2pz -0.0014 0.0036 0.0209 0.0593 -0.0148 -0.3003 0.2647 0.4518 -0.0336 0.1079 43 FE2 2pz 0.0024 0.0014 0.0089 0.0349 -0.0071 -0.1546 0.1272 0.2167 -0.0205 0.0705 44 FE2 2pz -0.0288 0.0177 0.0075 -0.0195 0.0002 -0.1096 0.0793 0.1113 0.0166 -0.1626 45 FE2 2pz -0.0205 0.0072 -0.0129 -0.0029 -0.0216 -0.0167 0.0272 0.0632 0.0278 -0.0559 46 FE2 3d0 0.0024 0.0021 0.0014 0.0062 0.0003 -0.0020 -0.0018 -0.0040 -0.0010 0.0078 47 FE2 3d0 0.0019 0.0029 -0.0018 0.0027 -0.0016 -0.0089 -0.0034 -0.0069 0.0021 -0.0094 48 FE2 3d0 -0.0124 0.0197 0.0500 -0.0481 0.0214 -0.0795 0.0434 0.0272 0.0009 -0.1421 49 FE2 3d1+ -0.0258 0.0026 -0.1238 -0.0004 0.0065 -0.0004 -0.0160 0.0168 -0.0077 -0.0077 50 FE2 3d1+ -0.0236 0.0025 -0.1145 -0.0008 0.0053 0.0001 -0.0085 0.0113 -0.0079 -0.0068 51 FE2 3d1+ -0.0453 0.0033 -0.2187 -0.0019 0.0494 0.0030 0.0410 0.0018 -0.0888 -0.0081 52 FE2 3d2+ -0.0173 0.0016 -0.0837 -0.0004 0.0011 0.0003 -0.0090 0.0107 -0.0108 -0.0059 53 FE2 3d2+ -0.0159 0.0015 -0.0760 -0.0004 0.0035 0.0004 -0.0023 0.0074 -0.0117 -0.0049 54 FE2 3d2+ -0.0078 0.0025 -0.0479 0.0009 -0.0713 -0.0008 -0.0477 0.0129 0.0750 -0.0155 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0000 0.0006 -0.0003 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0003 -0.0003 0.0002 0.0003 0.0006 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0004 0.0002 -0.0009 -0.0004 0.0004 0.0004 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0005 0.0000 0.0001 0.0000 0.0001 59 H1 1s 0.0045 -0.0001 0.0136 0.0052 0.0224 -0.0420 -0.0466 -0.0046 0.0475 0.0535 60 H1 1s 0.0172 -0.0003 0.0776 -0.0141 0.0456 -0.0083 0.0103 -0.0331 -0.0334 0.0056 61 H23 1s -0.0043 0.0014 -0.0168 0.0086 -0.0316 -0.0734 0.0099 -0.0724 -0.0593 0.0097 62 H23 1s -0.0128 0.0040 -0.0770 -0.0219 -0.0489 -0.0142 -0.0379 -0.0190 0.0403 -0.0424 63 O1 1s 0.0000 -0.0177 0.0782 -0.0619 -0.1393 0.2050 0.2045 -0.0248 -0.1459 -0.1880 64 O1 1s 0.0093 0.0191 -0.0423 0.0697 0.2063 -0.2435 -0.2277 0.0200 0.1379 0.2305 65 O1 2px 0.0086 -0.0090 0.0673 -0.0194 -0.0152 0.0103 -0.0021 -0.0216 0.0297 0.0264 66 O1 2px -0.0004 -0.0081 0.0294 -0.0114 -0.0390 0.0195 0.0036 -0.0056 0.0340 0.0163 67 O1 2px -0.0164 0.0011 -0.0790 0.0137 -0.0623 -0.0053 -0.0262 0.0292 0.0633 0.0068 68 O1 2pz 0.0223 0.0076 0.1245 0.0108 0.0230 -0.0070 0.0360 -0.0406 0.0441 0.0164 69 O1 2pz 0.0136 0.0064 0.0763 0.0071 0.0303 -0.0075 0.0387 -0.0366 0.0191 0.0104 70 O1 2pz 0.0472 -0.0245 0.1124 0.0688 -0.1054 0.1025 -0.1142 -0.0498 0.1215 0.1896 71 O1 3d0 -0.0001 0.0001 -0.0008 -0.0008 -0.0004 0.0019 0.0016 0.0000 -0.0028 -0.0028 72 O1 3d1+ 0.0011 -0.0006 0.0026 0.0001 -0.0017 0.0001 -0.0026 0.0014 0.0010 0.0027 73 O1 3d2+ 0.0007 0.0005 0.0002 0.0026 0.0053 -0.0080 -0.0072 0.0007 0.0060 0.0076 74 O23 1s -0.0399 -0.0314 -0.0464 -0.1198 0.1810 0.3461 -0.1005 0.2574 0.2009 -0.0805 75 O23 1s 0.0377 0.0368 0.0044 0.1394 -0.2594 -0.4068 0.1041 -0.2920 -0.1988 0.0827 76 O23 2px 0.0132 0.0069 0.0246 0.0193 0.0333 -0.0099 -0.0101 0.0290 0.0091 0.0096 77 O23 2px 0.0077 0.0071 -0.0070 0.0136 0.0074 -0.0153 -0.0142 0.0156 0.0145 -0.0033 78 O23 2px -0.0386 0.0016 -0.2104 0.0019 -0.1382 0.0172 -0.0734 0.0501 0.1352 -0.0383 79 O23 2py 0.0269 0.0113 0.0531 0.0346 -0.0366 -0.0113 0.0374 0.0187 0.0267 0.0123 80 O23 2py 0.0217 0.0132 0.0222 0.0187 -0.0460 -0.0292 0.0256 -0.0016 0.0235 -0.0134 81 O23 2py 0.0040 -0.0015 0.0237 -0.0174 0.0364 0.0130 0.0187 -0.0079 -0.0265 -0.0160 82 O23 2pz -0.0396 0.0233 -0.0899 0.0211 -0.0259 -0.0134 -0.0544 -0.0076 -0.0357 -0.0332 83 O23 2pz -0.0267 0.0176 -0.0465 0.0170 -0.0353 -0.0133 -0.0554 0.0003 -0.0073 -0.0309 84 O23 2pz -0.0031 -0.0476 -0.2505 0.1389 0.0526 0.2325 -0.0607 -0.1422 -0.1588 0.4113 85 O23 3d2- 0.0008 0.0010 -0.0009 0.0045 -0.0050 -0.0118 0.0030 -0.0082 -0.0076 0.0024 86 O23 3d1- -0.0005 0.0010 0.0036 -0.0002 -0.0020 -0.0002 -0.0029 0.0011 0.0024 -0.0046 87 O23 3d0 0.0005 0.0001 0.0005 -0.0014 0.0008 0.0037 -0.0005 0.0026 0.0034 -0.0004 88 O23 3d1+ -0.0006 0.0005 0.0005 0.0002 0.0002 -0.0001 0.0001 -0.0002 0.0002 -0.0020 89 O23 3d2+ -0.0004 -0.0006 0.0006 -0.0025 0.0048 0.0068 -0.0022 0.0049 0.0039 -0.0014 90 N12 1s 0.0007 0.0168 -0.0034 -0.0380 0.0404 -0.0498 0.0161 -0.0334 -0.0377 -0.0709 91 N12 2px -0.0013 -0.0363 0.0068 0.0890 -0.0978 0.1183 -0.0399 0.0782 0.0934 0.1703 92 N12 2px 0.0055 -0.0360 0.0280 0.0906 -0.1868 0.1175 -0.0880 0.0866 0.1852 0.1567 93 N12 2py -0.0028 -0.0631 0.0098 0.1548 -0.1759 0.2055 -0.0724 0.1376 0.1663 0.2944 94 N12 2py -0.0029 -0.0601 -0.0186 0.1475 -0.1741 0.1982 -0.0822 0.1165 0.1632 0.2874 95 N12 2pz -0.0020 -0.0511 0.0082 0.1245 -0.1438 0.1656 -0.0587 0.1124 0.1364 0.2373 96 N12 2pz -0.0007 -0.0648 0.0286 0.1599 -0.1522 0.2044 -0.0577 0.1365 0.1431 0.3020 97 N3 1s 0.0012 0.0079 0.0019 -0.0145 -0.0499 -0.0229 -0.0280 0.0036 0.0589 -0.0441 98 N3 2px 0.0028 0.0197 0.0040 -0.0396 -0.1325 -0.0626 -0.0739 0.0100 0.1582 -0.1213 99 N3 2px -0.0001 0.0122 0.0058 -0.0239 -0.1515 -0.0447 -0.0756 0.0344 0.1786 -0.1024 100 N3 2pz -0.0051 -0.0371 -0.0076 0.0732 0.2666 0.1172 0.1481 -0.0229 -0.3178 0.2325 101 N3 2pz -0.0108 -0.0476 -0.0258 0.0945 0.3303 0.1464 0.1863 -0.0227 -0.3950 0.2877 102 N45 1s 0.0267 -0.0019 0.0641 0.0006 0.0043 0.0073 -0.0319 -0.0518 0.0010 0.0324 103 N45 2px -0.0618 0.0050 -0.1596 -0.0020 -0.0109 -0.0196 0.0751 0.1251 -0.0032 -0.0834 104 N45 2px -0.0850 0.0090 -0.2787 -0.0077 0.0036 -0.0220 0.0949 0.1079 -0.0431 -0.0946 105 N45 2py -0.1088 0.0088 -0.2859 -0.0036 -0.0199 -0.0336 0.1320 0.2159 -0.0053 -0.1450 106 N45 2py -0.0939 0.0121 -0.2415 -0.0121 -0.0298 -0.0425 0.0988 0.1767 0.0132 -0.1446 107 N45 2pz 0.0890 -0.0073 0.2358 0.0029 0.0166 0.0264 -0.1064 -0.1734 0.0048 0.1172 108 N45 2pz 0.1018 -0.0063 0.2742 -0.0003 0.0107 0.0375 -0.1300 -0.2124 0.0154 0.1308 109 N6 1s -0.0087 0.0012 -0.0762 0.0000 -0.0036 0.0055 -0.0103 -0.0211 -0.0092 0.0072 110 N6 2px -0.0477 0.0059 -0.3794 0.0004 -0.0198 0.0285 -0.0513 -0.0990 -0.0461 0.0356 111 N6 2px -0.0599 0.0046 -0.4279 0.0060 -0.0307 0.0353 -0.0420 -0.0782 -0.0439 0.0343 112 N6 2pz -0.0346 0.0042 -0.2709 0.0002 -0.0147 0.0195 -0.0347 -0.0680 -0.0323 0.0237 113 N6 2pz -0.0384 0.0052 -0.3000 -0.0016 -0.0020 0.0247 -0.0339 -0.0848 -0.0517 0.0288 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9807 1.9748 1.9725 1.9722 1.9705 1.9679 1.0237 1.0156 1 FE1 1s -0.0300 0.0060 0.0057 -0.0012 -0.0512 -0.0032 -0.0011 -0.0243 0.0017 -0.0006 2 FE1 1s -0.0561 0.0051 0.0104 -0.0020 -0.1047 -0.0057 -0.0025 -0.0472 0.0037 -0.0016 3 FE1 1s -0.0516 0.0347 0.0019 -0.0037 -0.0767 -0.0085 -0.0012 -0.0560 0.0039 -0.0008 4 FE1 1s -0.0593 -0.0321 0.0619 0.0089 0.0945 0.0379 0.0021 0.1732 -0.0146 -0.0061 5 FE1 1s 0.1842 0.0754 -0.0169 -0.0789 -0.1870 -0.1087 0.0175 -0.3700 0.0145 0.0494 6 FE1 1s -0.0121 -0.0439 0.0006 0.0007 0.0003 -0.0065 0.0012 0.0185 -0.0032 0.0065 7 FE1 2px -0.0652 0.0001 -0.0002 0.0009 -0.0005 -0.0083 0.0146 0.0011 -0.0006 0.0004 8 FE1 2px -0.4338 0.0009 -0.0009 0.0063 -0.0031 -0.0568 0.1009 0.0075 -0.0045 0.0028 9 FE1 2px -0.2397 0.0010 -0.0010 0.0027 -0.0018 -0.0190 0.0479 0.0020 0.0024 -0.0045 10 FE1 2px 0.0162 -0.0008 -0.0077 0.0311 0.0052 0.0320 -0.0641 -0.0034 0.0262 0.0125 11 FE1 2px 0.0838 -0.0013 -0.0052 0.0294 -0.0011 -0.0116 -0.0043 0.0035 -0.0200 0.0162 12 FE1 2pz -0.0224 0.0134 0.0002 0.0001 0.0163 0.0003 0.0004 0.0030 0.0004 -0.0002 13 FE1 2pz -0.1498 0.0904 0.0018 0.0008 0.1122 0.0022 0.0029 0.0209 0.0028 -0.0016 14 FE1 2pz -0.0978 0.0528 0.0019 0.0008 0.0603 0.0022 0.0010 0.0217 0.0001 0.0002 15 FE1 2pz 0.1311 0.0482 -0.0211 -0.0050 -0.0461 -0.0274 0.0005 -0.1580 0.0038 0.0013 16 FE1 2pz 0.0376 -0.0059 0.0006 0.0130 0.0227 0.0219 -0.0055 0.0208 0.0023 -0.0175 17 FE1 3d0 0.0126 -0.0319 0.8043 0.0048 -0.0297 0.0087 0.0115 0.1861 0.0289 -0.0079 18 FE1 3d0 0.0024 -0.0226 0.3180 0.0019 -0.0110 0.0036 0.0055 0.0808 0.0060 0.0007 19 FE1 3d0 -0.1047 -0.1274 0.0496 0.0183 0.0177 0.0388 -0.0073 0.1441 0.0033 -0.0169 20 FE1 3d1+ 0.0076 0.0023 -0.0614 0.0149 0.0014 -0.0281 0.0517 -0.0133 0.5954 -0.1774 21 FE1 3d1+ 0.0162 0.0003 -0.0260 0.0061 0.0003 -0.0253 0.0273 -0.0038 0.1912 -0.0547 22 FE1 3d1+ 0.0814 0.0127 0.0054 0.0018 -0.0028 -0.0157 0.0369 -0.0059 -0.0625 0.0291 23 FE1 3d2+ -0.0051 -0.0008 0.0058 0.0246 0.0011 -0.0033 -0.0495 -0.0022 0.1660 0.6018 24 FE1 3d2+ -0.0111 -0.0008 0.0039 0.0192 0.0002 -0.0050 -0.0294 -0.0007 0.0564 0.1828 25 FE1 3d2+ -0.0294 0.0098 0.0003 0.0152 0.0016 0.0465 -0.0181 -0.0127 0.0028 -0.0425 26 FE1 4f0 0.0000 0.0007 -0.0011 0.0001 0.0006 0.0001 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ 0.0027 0.0000 0.0000 -0.0012 0.0000 0.0001 -0.0013 0.0000 -0.0001 -0.0003 28 FE1 4f2+ -0.0004 -0.0001 0.0000 -0.0009 -0.0001 0.0008 0.0021 0.0000 -0.0002 0.0004 29 FE1 4f3+ -0.0002 0.0004 -0.0002 0.0001 0.0009 0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s 0.0167 0.0698 -0.0213 -0.0013 -0.0323 0.0017 -0.0022 0.0575 -0.0006 -0.0008 31 FE2 1s 0.0351 0.1346 -0.0453 -0.0015 -0.0688 0.0043 -0.0049 0.1214 -0.0010 -0.0018 32 FE2 1s 0.0197 0.1277 -0.0246 0.0014 -0.0433 0.0046 -0.0040 0.0964 -0.0026 -0.0010 33 FE2 1s 0.0182 -0.0244 0.0585 -0.0297 0.0650 -0.0418 0.0165 -0.3562 0.0140 0.0077 34 FE2 1s -0.1678 -0.0771 -0.0143 0.0874 0.1407 0.1118 -0.0246 0.4245 -0.0112 -0.0512 35 FE2 1s 0.0202 0.0083 -0.0021 -0.0016 0.0027 0.0075 -0.0001 -0.0224 0.0008 -0.0052 36 FE2 2px -0.0439 0.0015 0.0010 0.0272 0.0002 0.0111 -0.0015 -0.0019 0.0006 0.0009 37 FE2 2px -0.2927 0.0104 0.0067 0.1878 0.0012 0.0767 -0.0106 -0.0133 0.0047 0.0063 38 FE2 2px -0.1491 0.0056 0.0034 0.0813 0.0005 0.0375 -0.0025 -0.0042 -0.0039 -0.0068 39 FE2 2px 0.0333 0.0016 0.0003 -0.1373 -0.0037 -0.0693 0.0438 0.0063 -0.0243 0.0070 40 FE2 2px 0.0081 -0.0095 -0.0031 -0.0720 0.0003 -0.0675 -0.0156 0.0030 0.0253 0.0365 41 FE2 2pz -0.0101 -0.0598 -0.0140 0.0008 -0.0127 0.0013 -0.0009 0.0129 0.0001 0.0000 42 FE2 2pz -0.0674 -0.4025 -0.0955 0.0054 -0.0878 0.0093 -0.0063 0.0895 0.0006 -0.0003 43 FE2 2pz -0.0411 -0.2273 -0.0412 0.0025 -0.0338 0.0049 -0.0025 0.0463 -0.0012 0.0009 44 FE2 2pz 0.0844 0.2611 0.0288 -0.0056 0.0320 -0.0315 0.0060 -0.1963 0.0066 -0.0039 45 FE2 2pz 0.0092 0.1309 -0.0022 0.0056 0.0226 0.0240 -0.0009 0.0273 -0.0025 -0.0101 46 FE2 3d0 -0.0027 -0.0032 0.0274 0.0031 0.0411 0.0061 -0.0001 0.0574 0.1912 -0.1080 47 FE2 3d0 0.0040 -0.0042 0.0108 0.0017 0.0237 0.0032 0.0009 0.0185 0.0515 -0.0293 48 FE2 3d0 0.0972 0.0839 0.0075 0.0007 -0.0141 -0.0534 -0.0027 -0.0384 0.0066 0.0188 49 FE2 3d1+ -0.0054 0.0028 -0.0001 -0.0788 -0.0004 -0.0115 -0.0031 0.0116 0.5510 0.3148 50 FE2 3d1+ -0.0041 0.0014 0.0013 -0.0333 -0.0006 0.0086 0.0021 0.0055 0.1239 0.0592 51 FE2 3d1+ 0.0161 0.0185 0.0064 0.0187 -0.0031 0.0466 0.0253 -0.0141 -0.0609 -0.0392 52 FE2 3d2+ -0.0035 0.0026 -0.0017 -0.0207 -0.0016 -0.0851 0.0088 0.0135 -0.2729 0.5520 53 FE2 3d2+ -0.0014 0.0034 0.0002 0.0014 -0.0003 -0.0472 0.0055 0.0076 -0.0733 0.1197 54 FE2 3d2+ -0.0483 -0.0210 0.0002 -0.0216 0.0024 -0.0168 0.0022 0.0197 0.0086 -0.0497 55 FE2 4f0 -0.0003 -0.0011 0.0007 0.0004 0.0002 0.0004 0.0000 0.0024 -0.0003 0.0000 56 FE2 4f1+ 0.0005 -0.0007 -0.0001 -0.0012 0.0000 -0.0001 -0.0016 0.0001 -0.0005 -0.0004 57 FE2 4f2+ 0.0005 -0.0003 0.0000 -0.0010 0.0001 -0.0028 -0.0007 0.0003 0.0003 -0.0010 58 FE2 4f3+ 0.0000 0.0008 0.0002 -0.0001 -0.0001 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0.0178 -0.0282 94 N12 2py -0.2789 0.0666 0.0251 0.0056 0.0406 0.0456 -0.0219 0.0664 0.0340 -0.0492 95 N12 2pz -0.2280 0.0793 0.0246 -0.0036 0.0244 0.0227 -0.0114 0.0400 0.0197 -0.0195 96 N12 2pz -0.2664 0.1135 -0.0032 -0.0058 0.0485 0.0286 -0.0154 0.0561 0.0359 -0.0346 97 N3 1s -0.0109 -0.0131 -0.0013 -0.0025 -0.0036 0.0073 -0.0038 -0.0070 0.0051 -0.0055 98 N3 2px -0.0287 -0.0353 0.0063 -0.0068 -0.0106 0.0201 -0.0094 -0.0167 0.0094 -0.0151 99 N3 2px -0.0548 -0.0083 -0.0056 -0.0086 -0.0129 0.0201 -0.0093 -0.0316 0.0295 -0.0359 100 N3 2pz 0.0652 0.0660 0.0058 0.0129 0.0196 -0.0380 0.0193 0.0378 -0.0329 0.0391 101 N3 2pz 0.0779 0.0917 -0.0040 0.0174 0.0313 -0.0508 0.0267 0.0474 -0.0600 0.0664 102 N45 1s -0.0058 -0.0845 -0.0033 -0.0157 0.0031 -0.0148 -0.0016 0.0150 0.0055 0.0100 103 N45 2px 0.0143 0.2094 0.0096 0.0378 -0.0061 0.0304 0.0063 -0.0382 -0.0198 -0.0273 104 N45 2px 0.0189 0.1899 0.0148 0.0933 -0.0066 0.0821 0.0027 -0.0485 -0.0377 -0.0477 105 N45 2py 0.0235 0.3620 0.0169 0.0754 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No. 1.0022 0.9887 0.9806 0.0253 0.0216 0.0212 0.0192 0.0180 0.0172 0.0128 1 FE1 1s -0.0020 0.0001 -0.0007 0.0172 0.1122 -0.0204 0.0014 0.0020 -0.0439 0.0555 2 FE1 1s -0.0032 0.0007 -0.0025 0.0456 0.2985 -0.0551 0.0027 0.0040 -0.1073 0.1736 3 FE1 1s -0.0106 -0.0019 0.0022 0.0214 0.0928 -0.0149 0.0053 0.0061 -0.0760 -0.0379 4 FE1 1s 0.0364 0.0049 -0.0139 -0.1484 -0.6607 0.1503 -0.0236 -0.0162 0.4215 -0.2357 5 FE1 1s 0.0274 0.0096 0.0385 0.9923 0.9674 -0.2514 0.0033 -0.0649 -0.4948 -0.2702 6 FE1 1s 0.0068 -0.0031 0.0039 0.0090 0.0309 -0.0125 -0.0025 -0.0092 -0.0071 -0.0096 7 FE1 2px 0.0002 -0.0010 0.0013 -0.0004 -0.0013 -0.0084 -0.0077 -0.0171 -0.0022 -0.0012 8 FE1 2px 0.0017 -0.0072 0.0093 -0.0033 -0.0106 -0.0678 -0.0633 -0.1411 -0.0185 -0.0105 9 FE1 2px 0.0009 0.0015 -0.0018 0.0024 0.0025 0.0227 0.0033 0.0329 0.0074 0.0058 10 FE1 2px -0.0042 0.0377 -0.0053 -0.0097 0.0006 0.0180 0.1868 0.3740 0.0418 0.0220 11 FE1 2px -0.0034 -0.0312 0.0165 -0.0123 -0.0099 -0.0581 -0.0117 -0.0095 -0.0074 -0.0055 12 FE1 2pz -0.0003 0.0001 -0.0002 0.0049 -0.0129 0.0017 0.0002 -0.0004 0.0057 -0.0080 13 FE1 2pz -0.0019 0.0011 -0.0015 0.0390 -0.1065 0.0143 0.0015 -0.0031 0.0477 -0.0689 14 FE1 2pz 0.0016 0.0007 -0.0006 -0.0169 -0.0028 0.0019 -0.0013 0.0002 -0.0025 0.0358 15 FE1 2pz -0.0433 -0.0097 0.0199 0.0928 0.2072 -0.0637 0.0139 0.0112 -0.1875 0.0182 16 FE1 2pz -0.0194 0.0029 -0.0084 -0.1689 -0.1671 0.0418 0.0034 0.0178 0.0972 0.0977 17 FE1 3d0 0.0645 0.0272 -0.0592 -0.1585 0.0451 0.0199 0.0287 0.0429 -0.4132 -0.4082 18 FE1 3d0 0.0341 0.0090 -0.0211 0.1239 -0.0427 -0.0182 -0.0395 -0.0553 0.5569 0.6500 19 FE1 3d0 0.0133 0.0124 -0.0241 -0.1775 -0.1206 0.0480 -0.0055 0.0148 0.2218 0.1581 20 FE1 3d1+ -0.0006 0.1790 -0.5973 0.0073 0.0023 0.0622 -0.0465 0.0190 0.0286 0.0320 21 FE1 3d1+ 0.0006 0.0502 -0.1884 -0.0101 0.0013 -0.0262 0.0672 -0.0055 -0.0379 -0.0534 22 FE1 3d1+ 0.0016 -0.0866 0.0324 0.0252 0.0044 0.0071 -0.1067 -0.1840 -0.0195 -0.0102 23 FE1 3d2+ -0.0005 -0.6032 -0.1670 0.0030 0.0115 0.0807 -0.0185 -0.0311 -0.0044 -0.0049 24 FE1 3d2+ -0.0002 -0.1758 -0.0521 -0.0032 -0.0089 -0.0602 -0.0072 0.0094 0.0055 0.0111 25 FE1 3d2+ -0.0014 -0.0032 -0.0373 0.0175 0.0039 0.0303 0.0360 0.0557 -0.0067 -0.0296 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0071 0.0072 -0.0006 -0.0005 -0.0002 -0.0024 0.0062 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 0.0003 0.0025 -0.0022 -0.0060 -0.0005 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0001 0.0001 0.0006 0.0049 -0.0003 0.0014 0.0002 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 -0.0002 0.0002 -0.0001 -0.0001 0.0009 -0.0019 30 FE2 1s 0.0021 -0.0009 -0.0007 -0.1400 0.0158 0.0068 -0.0024 0.0006 -0.0042 0.0730 31 FE2 1s 0.0039 -0.0019 -0.0010 -0.3774 0.0409 0.0197 -0.0064 0.0024 -0.0162 0.2044 32 FE2 1s 0.0074 -0.0007 -0.0030 -0.1218 0.0145 0.0021 -0.0032 -0.0033 0.0226 0.0606 33 FE2 1s -0.0515 -0.0025 0.0233 1.3020 -0.0396 -0.0834 0.0290 0.0077 -0.1480 -0.8368 34 FE2 1s -0.0264 -0.0058 -0.0428 -1.2881 -0.8841 0.2416 -0.0032 0.0653 0.4751 0.5486 35 FE2 1s -0.0054 0.0007 -0.0028 0.0003 -0.0230 0.0162 0.0013 0.0097 -0.0038 -0.0084 36 FE2 2px 0.0001 0.0015 0.0013 -0.0008 -0.0027 -0.0169 0.0058 0.0208 0.0017 -0.0002 37 FE2 2px 0.0007 0.0107 0.0094 -0.0065 -0.0216 -0.1363 0.0465 0.1700 0.0141 -0.0019 38 FE2 2px -0.0005 -0.0044 -0.0035 0.0006 0.0055 0.0391 -0.0180 -0.0456 -0.0036 0.0014 39 FE2 2px 0.0031 -0.0435 -0.0046 0.0299 0.0594 0.3281 -0.1125 -0.5172 -0.0447 0.0052 40 FE2 2px -0.0026 0.0470 0.0214 -0.0033 -0.0064 -0.0424 0.0207 0.0041 0.0039 0.0046 41 FE2 2pz -0.0005 -0.0001 0.0002 -0.0099 0.0116 -0.0008 0.0006 0.0015 -0.0149 -0.0131 42 FE2 2pz -0.0036 -0.0006 0.0014 -0.0807 0.0933 -0.0067 0.0044 0.0121 -0.1207 -0.1081 43 FE2 2pz 0.0057 0.0005 -0.0012 -0.0135 -0.0238 0.0037 -0.0037 -0.0064 0.0628 0.0851 44 FE2 2pz -0.0495 -0.0091 0.0163 0.3781 -0.1751 -0.0275 0.0101 -0.0134 0.0807 -0.0363 45 FE2 2pz -0.0092 -0.0029 -0.0070 -0.1740 -0.1736 0.0672 -0.0010 0.0248 0.0539 0.0406 46 FE2 3d0 -0.8454 -0.1061 0.1872 0.0316 0.1012 -0.0111 0.0064 0.0078 -0.1290 -0.0382 47 FE2 3d0 -0.2123 -0.0284 0.0491 -0.0129 -0.0709 0.0088 -0.0035 -0.0033 0.0863 -0.0161 48 FE2 3d0 -0.0051 0.0084 0.0259 0.0958 -0.0491 -0.0930 0.0036 -0.0340 0.0658 0.0054 49 FE2 3d1+ 0.1700 0.3097 0.5465 -0.0067 -0.0124 -0.0746 0.0194 -0.0016 -0.0028 -0.0007 50 FE2 3d1+ 0.0374 0.0526 0.1180 0.0059 0.0118 0.0630 -0.0268 -0.0042 0.0011 0.0002 51 FE2 3d1+ -0.0059 -0.0884 -0.0298 0.0392 0.0404 0.1749 -0.0510 -0.1646 -0.0215 -0.0119 52 FE2 3d2+ -0.2640 0.5501 -0.2671 0.0062 0.0136 0.0722 0.0175 0.1079 0.0132 0.0022 53 FE2 3d2+ -0.0583 0.1118 -0.0658 -0.0052 -0.0130 -0.0705 -0.0169 -0.1049 -0.0131 -0.0028 54 FE2 3d2+ 0.0094 -0.0136 -0.0260 -0.0258 -0.0123 0.0020 -0.0179 -0.1706 -0.0066 0.0115 55 FE2 4f0 0.0009 0.0000 -0.0004 -0.0003 -0.0048 0.0009 -0.0005 -0.0009 0.0071 0.0073 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 -0.0001 0.0009 0.0015 0.0047 0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0009 0.0002 -0.0004 -0.0008 -0.0048 0.0003 -0.0023 -0.0005 -0.0002 58 FE2 4f3+ -0.0003 0.0000 0.0001 0.0014 0.0025 -0.0004 0.0000 -0.0001 -0.0009 -0.0021 59 H1 1s -0.0069 0.0031 0.0258 -0.0052 0.0618 -0.0421 -0.3251 0.1005 0.2089 -0.1232 60 H1 1s -0.0027 0.0042 0.0359 -0.1011 0.1334 -0.0973 -0.3943 0.1270 0.1473 -0.0695 61 H23 1s -0.0188 -0.0068 -0.0211 -0.0214 0.1460 -0.0027 0.2847 -0.1491 0.4520 -0.2472 62 H23 1s -0.0016 -0.0045 -0.0345 -0.1843 0.3328 0.0297 0.3574 -0.1625 0.3292 -0.1375 63 O1 1s -0.0038 0.0025 0.0370 0.1281 -0.1043 0.1168 -0.2129 0.0507 0.2142 -0.3176 64 O1 1s 0.0106 0.0074 -0.0489 -0.0585 -0.0088 -0.0677 0.1618 0.0006 -0.0933 -0.0685 65 O1 2px -0.0140 0.0117 0.0564 0.2260 -0.3515 0.2704 0.6212 -0.2081 -0.1707 0.1607 66 O1 2px -0.0162 0.0059 0.0603 0.0234 0.0228 -0.0560 -0.1256 0.0243 0.0735 -0.0554 67 O1 2px -0.0005 -0.0051 0.0030 0.0773 -0.0310 -0.0162 -0.0131 0.0095 0.0625 -0.0183 68 O1 2pz 0.0302 0.1181 -0.0101 0.3637 0.2666 0.0410 -0.2470 -0.6288 -0.1187 0.0425 69 O1 2pz 0.0246 0.1051 -0.0144 -0.0900 -0.1185 0.0046 0.1447 0.3404 0.0674 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No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0056 0.0049 0.0041 1 FE1 1s -0.0368 0.0602 0.0890 0.0012 -0.0006 0.0058 -0.1396 0.0422 0.0012 0.0705 2 FE1 1s -0.1168 0.1903 0.2756 0.0031 -0.0007 0.0204 -0.4785 0.1462 0.0087 0.2800 3 FE1 1s 0.0176 -0.0236 -0.0124 0.0021 -0.0047 -0.0090 0.1392 -0.0494 -0.0205 -0.2141 4 FE1 1s 0.3662 -0.6720 -0.7700 0.0300 0.0065 -0.0311 1.4623 -0.4292 0.0729 -0.2663 5 FE1 1s 0.0568 -0.0621 1.5025 -0.1019 0.4490 0.0686 1.8793 -0.2715 0.2044 1.3478 6 FE1 1s 0.0423 -0.0669 0.0768 -0.0017 0.0230 0.0092 0.2044 -0.0443 0.0195 0.1041 7 FE1 2px -0.0300 -0.0169 -0.0001 -0.0068 0.0348 -0.0288 -0.0031 0.0026 0.0471 -0.0075 8 FE1 2px -0.2653 -0.1498 -0.0012 -0.0617 0.3251 -0.2695 -0.0282 0.0276 0.4558 -0.0761 9 FE1 2px 0.1553 0.0850 -0.0032 0.0502 -0.2502 0.2240 0.0262 -0.0170 -0.4318 0.0772 10 FE1 2px 0.3127 0.1712 0.0271 -0.0344 -0.6566 0.3485 0.0502 0.0435 -0.5853 0.1417 11 FE1 2px 0.0469 0.0203 0.0145 -0.0950 0.0526 0.1774 0.0282 0.1072 -0.1363 -0.0507 12 FE1 2pz -0.0194 0.0331 0.0464 0.0008 0.0043 0.0036 0.0355 -0.0065 0.0038 0.0365 13 FE1 2pz -0.1705 0.2918 0.4147 0.0069 0.0401 0.0346 0.3357 -0.0611 0.0377 0.3774 14 FE1 2pz 0.1175 -0.2041 -0.3086 -0.0068 -0.0321 -0.0282 -0.2982 0.0567 -0.0265 -0.3277 15 FE1 2pz 0.1155 -0.1329 -0.4839 -0.0012 -0.1397 -0.0561 -1.1736 0.2567 -0.1629 -0.7703 16 FE1 2pz -0.1048 0.1817 -0.3408 0.0034 -0.0912 -0.0141 -0.5446 0.0964 -0.0604 -0.3760 17 FE1 3d0 -0.0729 0.1613 -0.0101 -0.0245 0.0056 0.0172 -0.0414 0.0120 -0.0289 -0.2264 18 FE1 3d0 0.1486 -0.3198 -0.0147 0.0379 -0.0018 -0.0250 0.1324 -0.0354 0.0915 0.6850 19 FE1 3d0 -0.0335 0.0156 0.0576 0.0686 -0.1112 -0.0238 0.2361 -0.1327 -0.0124 0.1471 20 FE1 3d1+ 0.1034 0.0164 0.0058 -0.3497 0.2781 0.2987 -0.0181 0.0053 0.1398 -0.0297 21 FE1 3d1+ -0.1523 -0.0151 -0.0129 0.6206 -0.5737 -0.6192 0.0046 -0.1275 -0.2496 0.0775 22 FE1 3d1+ -0.0404 -0.0634 -0.0538 0.0573 0.3368 -0.0227 0.0211 0.0767 0.1156 -0.0657 23 FE1 3d2+ -0.1547 -0.0824 0.0175 -0.1877 -0.3028 0.0717 -0.0691 -0.3342 0.0821 -0.0116 24 FE1 3d2+ 0.2068 0.1041 -0.0240 0.2572 0.5781 -0.0542 0.1439 0.6944 -0.1596 0.0068 25 FE1 3d2+ 0.0574 0.0221 -0.0271 0.1200 0.0387 0.0147 0.0428 0.0948 -0.0567 -0.0468 26 FE1 4f0 0.0131 -0.0245 -0.0330 -0.0022 -0.0013 0.0005 -0.0115 0.0020 0.0125 0.0890 27 FE1 4f1+ -0.0008 0.0033 0.0053 -0.0132 0.0062 -0.0212 0.0004 -0.0080 -0.0205 0.0107 28 FE1 4f2+ -0.0041 -0.0036 -0.0013 0.0023 -0.0025 -0.0026 0.0032 0.0120 0.0022 -0.0040 29 FE1 4f3+ 0.0021 -0.0036 -0.0006 0.0005 -0.0004 0.0005 -0.0059 0.0021 0.0017 0.0179 30 FE2 1s -0.0420 0.0693 -0.0478 -0.0062 0.0087 -0.0027 0.1253 -0.0292 0.0017 0.0254 31 FE2 1s -0.1400 0.2327 -0.1457 -0.0212 0.0294 -0.0095 0.4329 -0.1001 0.0032 0.0820 32 FE2 1s 0.0406 -0.0736 -0.0097 0.0067 -0.0074 0.0043 -0.1297 0.0273 0.0094 0.0043 33 FE2 1s 0.4242 -0.6829 0.5070 0.0431 -0.0636 0.0143 -1.3518 0.3409 -0.0480 -0.4634 34 FE2 1s -0.4084 0.6734 -1.4502 0.0604 -0.4138 -0.0653 -1.8772 0.3111 -0.2060 -1.0052 35 FE2 1s -0.0013 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0.0129 0.0510 0.3310 47 FE2 3d0 0.0071 -0.0351 0.4246 0.0473 0.0013 -0.0284 -0.0166 -0.0153 -0.1155 -0.7957 48 FE2 3d0 0.0147 0.0739 0.1509 -0.0767 -0.0070 -0.0094 -0.4307 0.1443 -0.0500 -0.1630 49 FE2 3d1+ -0.0982 -0.0447 -0.0321 0.2841 0.0263 0.3560 -0.0235 -0.0778 0.1264 -0.0084 50 FE2 3d1+ 0.1736 0.0803 0.0593 -0.5699 -0.0869 -0.7768 0.0610 0.2105 -0.1788 0.0064 51 FE2 3d1+ 0.0224 0.0012 -0.0314 0.0872 0.2889 -0.0401 -0.0152 -0.1016 -0.0069 -0.0504 52 FE2 3d2+ -0.1239 -0.0683 -0.0056 0.0697 0.2309 -0.0044 -0.0609 -0.2071 -0.2774 0.0154 53 FE2 3d2+ 0.1970 0.1043 0.0144 -0.1781 -0.4238 -0.0840 0.1296 0.4416 0.5989 -0.0421 54 FE2 3d2+ 0.0935 0.0739 0.0176 0.1197 -0.1333 0.0615 -0.0294 -0.0321 0.0781 0.0299 55 FE2 4f0 0.0018 -0.0037 0.0057 0.0016 0.0002 -0.0003 0.0166 -0.0041 0.0062 0.0418 56 FE2 4f1+ 0.0049 0.0045 -0.0007 -0.0121 0.0054 0.0037 -0.0059 -0.0151 0.0122 -0.0006 57 FE2 4f2+ 0.0078 0.0040 0.0009 -0.0006 -0.0031 -0.0053 -0.0021 -0.0107 0.0026 0.0010 58 FE2 4f3+ -0.0001 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No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0028 -0.0013 -0.1073 0.0276 -0.0606 0.0036 0.0126 -0.0025 -0.0216 0.1281 2 FE1 1s -0.0140 -0.0085 -0.4079 0.0955 -0.2092 0.0136 0.0510 -0.0095 -0.0913 0.5098 3 FE1 1s 0.0207 0.0191 0.2327 -0.0137 0.0266 -0.0056 -0.0478 0.0046 0.0900 -0.3320 4 FE1 1s -0.0443 -0.1111 1.2840 -0.5455 1.1083 -0.1029 0.2903 0.0433 -0.5809 -0.3606 5 FE1 1s -0.3271 -0.3196 -0.3495 0.9166 -1.0680 0.5150 -1.7541 0.0251 -0.1875 1.2514 6 FE1 1s -0.0320 -0.0377 0.0301 0.0007 0.0505 0.0223 -0.0795 0.0088 0.0225 0.0970 7 FE1 2px -0.0273 0.0160 0.0009 -0.0132 -0.0074 -0.0009 -0.0010 0.0309 0.0026 -0.0028 8 FE1 2px -0.2737 0.1577 0.0091 -0.1314 -0.0736 -0.0165 -0.0108 0.3368 0.0279 -0.0330 9 FE1 2px 0.3020 -0.1810 -0.0095 0.1552 0.0921 0.0084 0.0129 -0.4114 -0.0358 0.0385 10 FE1 2px 0.0819 0.5909 0.1128 0.1680 0.1033 -0.1477 0.0148 0.4254 0.0200 0.0094 11 FE1 2px -0.1413 -0.1726 -0.0554 -0.0400 -0.0671 0.0003 -0.0169 0.0109 0.0079 -0.0092 12 FE1 2pz -0.0055 -0.0113 0.0260 0.0148 -0.0367 -0.0001 0.0140 -0.0010 -0.0071 -0.0357 13 FE1 2pz -0.0574 -0.1151 0.2563 0.1567 -0.3858 -0.0003 0.1422 -0.0111 -0.0712 -0.3772 14 FE1 2pz 0.0507 0.1157 -0.2978 -0.1820 0.4568 0.0043 -0.1973 0.0136 0.1085 0.4755 15 FE1 2pz 0.0668 0.0309 0.0047 -0.2241 0.4438 -0.0554 0.4753 0.0217 -0.2558 -0.4610 16 FE1 2pz 0.0924 0.0994 0.0549 -0.0594 -0.1062 -0.1139 0.4826 -0.0290 0.0899 -0.3333 17 FE1 3d0 0.0175 0.0082 -0.0115 0.0036 -0.0123 0.0007 -0.0265 -0.0070 0.0450 -0.0120 18 FE1 3d0 -0.0593 -0.0360 0.0913 -0.0096 0.0483 0.0019 0.0322 0.0167 -0.0742 0.0305 19 FE1 3d0 0.1379 0.1809 -0.0333 0.0348 -0.2014 -0.0661 -0.1406 0.0057 0.3991 0.1274 20 FE1 3d1+ -0.0098 0.0733 0.0076 0.0388 0.0185 -0.0169 0.0030 -0.0946 -0.0045 0.0092 21 FE1 3d1+ 0.1194 -0.0773 0.0100 -0.1614 -0.0348 0.0905 0.0029 0.2018 0.0064 -0.0307 22 FE1 3d1+ 0.0515 -0.2808 -0.0161 -0.0526 0.0474 -0.0900 -0.0162 -0.3951 -0.0566 -0.0252 23 FE1 3d2+ -0.0587 0.0063 -0.0068 0.0350 0.0178 0.0213 0.0084 -0.1767 -0.0095 0.0138 24 FE1 3d2+ 0.0670 -0.0616 -0.0024 -0.0358 -0.0473 -0.0774 -0.0242 0.4261 0.0276 -0.0278 25 FE1 3d2+ -0.1134 -0.0750 -0.0001 -0.0381 0.1004 -0.0150 0.0029 -0.3329 -0.0540 -0.0094 26 FE1 4f0 -0.0214 -0.0190 0.0345 -0.0361 0.0954 0.0020 -0.0946 0.0136 0.2858 0.7515 27 FE1 4f1+ 0.0560 -0.0260 0.0000 -0.0365 -0.0352 0.0420 0.0032 0.0476 -0.0117 -0.0728 28 FE1 4f2+ -0.0300 0.0112 -0.0010 0.0185 0.0020 -0.0337 -0.0044 0.0606 0.0040 -0.0029 29 FE1 4f3+ -0.0060 -0.0098 0.0280 -0.0044 0.0054 -0.0016 0.0161 0.0046 -0.0050 0.1015 30 FE2 1s 0.0009 0.0099 -0.0867 -0.0137 0.0162 -0.0114 0.1117 -0.0018 0.0384 -0.0278 31 FE2 1s 0.0054 0.0399 -0.3413 -0.0504 0.0620 -0.0422 0.4285 -0.0072 0.1316 -0.1246 32 FE2 1s -0.0108 -0.0313 0.2334 0.0191 -0.0316 0.0177 -0.2384 0.0057 0.0092 0.1432 33 FE2 1s -0.0349 -0.1460 1.0228 0.1825 -0.1671 0.1451 -0.8253 0.0171 -1.4913 -0.1600 34 FE2 1s 0.3549 0.4219 -0.7170 -0.7708 0.6936 -0.5308 2.0492 -0.0579 0.9678 -1.2225 35 FE2 1s 0.0300 0.0347 -0.0241 -0.0229 -0.0011 -0.0202 0.0292 -0.0068 -0.0537 -0.0875 36 FE2 2px -0.0151 0.0223 0.0034 0.0098 0.0055 0.0148 0.0005 -0.0114 0.0003 -0.0035 37 FE2 2px -0.1464 0.2169 0.0334 0.1052 0.0577 0.1459 0.0044 -0.1244 0.0036 -0.0374 38 FE2 2px 0.1707 -0.2352 -0.0364 -0.1205 -0.0668 -0.1840 -0.0058 0.1450 -0.0051 0.0472 39 FE2 2px -0.2797 -0.0379 -0.0267 -0.2801 -0.1582 -0.3853 -0.0908 -0.3522 -0.0202 -0.0362 40 FE2 2px -0.0205 0.0284 -0.0004 0.2771 0.1067 0.1908 0.0471 0.0972 0.0213 -0.0117 41 FE2 2pz -0.0019 -0.0011 -0.0062 -0.0022 0.0115 0.0044 -0.0454 0.0008 -0.0157 -0.0114 42 FE2 2pz -0.0202 -0.0126 -0.0492 -0.0207 0.1140 0.0459 -0.4789 0.0089 -0.1670 -0.1253 43 FE2 2pz 0.0139 0.0033 0.0953 0.0265 -0.1344 -0.0512 0.5461 -0.0096 0.2081 0.1661 44 FE2 2pz 0.0555 0.0435 -0.2405 -0.0982 0.0819 -0.0765 0.5973 -0.0240 0.0834 -0.6872 45 FE2 2pz 0.0924 0.1097 -0.1941 -0.1944 0.2675 -0.0861 0.1914 -0.0017 -0.0666 -0.2699 46 FE2 3d0 -0.0530 -0.0661 0.1805 -0.0083 0.0407 0.0104 -0.1368 0.0025 0.2010 -0.0986 47 FE2 3d0 0.1264 0.1506 -0.3952 0.0183 -0.1080 -0.0285 0.3221 -0.0092 -0.5004 0.1848 48 FE2 3d0 -0.0715 -0.0799 -0.1044 0.0836 0.0904 0.0907 0.0548 0.0111 0.2142 -0.2884 49 FE2 3d1+ 0.0724 0.0293 0.0025 -0.0443 -0.0202 0.0088 -0.0028 -0.0478 0.0036 -0.0183 50 FE2 3d1+ -0.2070 -0.0661 -0.0099 0.2874 0.1167 -0.0005 0.0197 0.1199 -0.0002 0.0434 51 FE2 3d1+ -0.2693 -0.0068 -0.0098 -0.1728 -0.0530 -0.0026 -0.0484 -0.3108 -0.0385 -0.0506 52 FE2 3d2+ -0.0853 -0.0379 -0.0041 -0.0378 -0.0124 -0.0256 0.0029 0.0937 -0.0058 0.0292 53 FE2 3d2+ 0.1524 0.0812 0.0072 0.1987 0.0730 0.0770 0.0001 -0.2163 0.0151 -0.0698 54 FE2 3d2+ -0.0104 0.0479 -0.0054 0.0101 -0.0211 -0.0591 0.0370 0.2012 0.0440 0.0358 55 FE2 4f0 -0.0038 -0.0042 0.0173 -0.0030 0.0083 0.0004 -0.0314 0.0005 0.0404 -0.0108 56 FE2 4f1+ 0.0390 -0.0126 0.0006 -0.0210 -0.0078 0.0265 0.0065 0.0053 0.0051 -0.0052 57 FE2 4f2+ 0.0270 -0.0205 -0.0021 -0.0378 -0.0124 0.0163 0.0019 0.0290 -0.0064 0.0157 58 FE2 4f3+ 0.0004 -0.0015 0.0176 0.0026 -0.0127 -0.0032 0.0368 0.0010 -0.0482 0.0204 59 H1 1s 0.1987 -0.1165 0.0876 -0.0450 0.0007 0.0189 -0.1000 0.0242 0.1057 -0.0265 60 H1 1s 0.0993 -0.0908 -0.1187 -0.0266 0.0353 0.0476 0.0253 0.0267 0.0146 0.0474 61 H23 1s -0.1932 0.0940 0.1795 0.0351 0.0262 -0.0048 -0.1869 -0.0311 0.1989 -0.0226 62 H23 1s -0.1040 0.1083 -0.2119 -0.0021 0.0591 -0.0415 0.0087 -0.0149 0.0332 0.1603 63 O1 1s -0.1526 0.3288 -0.1581 -0.4060 -0.0371 0.2754 0.1230 -0.0501 -0.1840 0.2409 64 O1 1s -0.0043 0.1998 -0.0849 -0.4541 -0.1005 0.3654 0.2045 -0.0908 -0.1920 0.3434 65 O1 2px 0.1512 -0.0389 0.0008 -0.1012 -0.0198 0.0875 -0.0147 0.0133 0.0479 0.0491 66 O1 2px -0.4248 0.1864 -0.0504 0.3037 0.0752 -0.2099 0.0511 -0.0277 -0.1758 -0.1277 67 O1 2px 0.0175 0.1017 0.3182 -0.0265 -0.1289 -0.0834 0.0514 -0.0663 -0.0733 -0.0321 68 O1 2pz 0.0208 -0.0102 -0.0462 -0.0344 -0.0128 -0.0101 0.0521 0.0472 -0.0306 -0.0399 69 O1 2pz -0.0570 -0.0235 0.0629 0.0879 -0.0006 0.0386 -0.1197 -0.1829 0.0307 0.0646 70 O1 2pz 0.1096 0.1106 -0.0092 -0.1251 0.0269 -0.1278 0.2929 0.1574 0.2225 -0.0970 71 O1 3d0 -0.1593 0.0374 0.2263 0.3076 -0.0023 -0.5433 0.2757 -0.0991 -0.2815 0.1884 72 O1 3d1+ -0.0780 -0.1019 -0.0440 -0.0557 -0.1006 -0.0535 -0.0124 -0.0699 -0.0555 -0.1477 73 O1 3d2+ 0.4185 -0.2962 0.3118 0.1477 -0.0175 -0.2690 -0.0525 0.0223 0.1554 0.0297 74 O23 1s 0.0729 -0.3574 -0.4527 0.2950 0.2920 -0.2821 0.1834 0.0942 -0.3233 0.4256 75 O23 1s -0.0692 -0.2376 -0.2857 0.3905 0.2112 -0.3933 0.3065 0.1472 -0.3096 0.5896 76 O23 2px -0.0316 -0.0221 0.0074 -0.1075 -0.0273 0.1201 0.0203 -0.0183 -0.0579 -0.0361 77 O23 2px 0.0380 0.0113 0.0355 0.2393 0.0662 -0.2318 -0.0622 0.0341 0.1965 0.1161 78 O23 2px 0.1900 0.1046 -0.2499 -0.2584 0.0577 -0.0272 -0.0797 -0.1923 0.0259 0.1218 79 O23 2py 0.1853 -0.0380 0.0187 -0.0456 -0.0245 0.0312 0.0356 0.0241 -0.0782 -0.1146 80 O23 2py -0.5128 0.1820 0.0606 0.2022 0.0438 -0.1067 -0.1221 -0.0470 0.3043 0.3194 81 O23 2py -0.1045 0.0963 -0.4943 -0.0243 0.1512 -0.0511 -0.1574 0.0340 0.0950 0.1024 82 O23 2pz 0.0477 0.0923 -0.0836 0.0246 0.0151 -0.0067 0.1154 -0.0531 -0.0561 -0.1023 83 O23 2pz -0.0320 -0.0875 0.1341 -0.0227 -0.1036 -0.0018 -0.2586 0.1953 0.0661 0.1946 84 O23 2pz 0.1139 0.1238 0.0233 -0.3640 0.2752 -0.2372 0.5599 -0.1838 0.3122 -0.2696 85 O23 3d2- -0.5725 0.2385 0.5691 0.0896 -0.1508 0.0022 -0.0719 0.1227 0.2859 -0.0048 86 O23 3d1- -0.0760 -0.0679 0.0145 -0.0034 0.0792 0.0097 0.0012 -0.6254 0.0861 0.2548 87 O23 3d0 0.0839 -0.1652 0.4681 -0.2067 -0.3163 0.4750 0.6130 0.1215 -0.4832 0.2649 88 O23 3d1+ -0.0058 -0.0551 -0.0317 -0.1968 -0.1035 -0.1453 -0.0153 0.9699 0.0319 0.1785 89 O23 3d2+ -0.1771 -0.0249 -0.3409 0.2822 0.1920 -0.5022 -0.0414 0.2889 -0.1187 -0.1633 90 N12 1s 0.0409 0.0868 0.0703 -0.0718 0.1768 -0.0137 0.0261 0.0081 -0.0243 -0.0092 91 N12 2px -0.0674 -0.1434 -0.1097 0.0960 -0.2580 0.0292 -0.0384 0.0199 0.0354 -0.0095 92 N12 2px 0.1959 0.3030 0.2528 -0.2388 0.5233 -0.0152 0.1336 0.1866 -0.0653 -0.1070 93 N12 2py -0.1217 -0.2350 -0.1877 0.1734 -0.4348 0.0533 -0.0620 -0.0480 0.0552 -0.0079 94 N12 2py 0.2410 0.4035 0.4263 -0.4056 0.9730 -0.1729 0.2149 -0.0566 -0.1641 -0.1810 95 N12 2pz -0.1009 -0.2107 -0.1479 0.1434 -0.3771 0.0426 -0.0458 -0.0108 0.0366 -0.0098 96 N12 2pz 0.1440 0.3257 0.3228 -0.3830 0.9259 -0.0566 0.2545 0.1662 -0.2678 -0.1718 97 N3 1s -0.0713 -0.1303 -0.0030 -0.0368 0.0618 0.0041 0.0061 -0.0009 -0.0092 -0.0030 98 N3 2px -0.1498 -0.2411 -0.0024 -0.0617 0.1041 0.0155 0.0152 -0.0086 -0.0205 -0.0030 99 N3 2px 0.1983 0.3758 -0.0334 0.1526 -0.2236 -0.0251 -0.0609 -0.0319 0.0187 0.0740 100 N3 2pz 0.2603 0.4621 0.0140 0.1272 -0.1964 -0.0355 -0.0214 0.0037 0.0235 -0.0118 101 N3 2pz -0.4631 -0.8187 -0.0004 -0.2927 0.5228 0.0401 0.1174 -0.1343 -0.1714 -0.1048 102 N45 1s -0.0058 0.0054 0.0238 -0.0983 -0.0600 -0.0584 -0.1435 -0.0278 -0.1389 0.0241 103 N45 2px 0.0103 -0.0086 -0.0288 0.1437 0.0869 0.1003 0.1851 0.0297 0.1964 -0.0471 104 N45 2px -0.0339 -0.0401 0.1294 -0.3295 -0.1906 -0.1226 -0.4904 -0.1757 -0.4111 0.0751 105 N45 2py -0.0024 -0.0237 -0.0539 0.2282 0.1429 0.1544 0.3294 0.0802 0.3407 -0.0670 106 N45 2py -0.0018 -0.0099 0.2158 -0.3837 -0.2700 -0.3079 -0.7699 -0.0478 -0.6496 0.1772 107 N45 2pz -0.0180 0.0068 0.0691 -0.1801 -0.1081 -0.1185 -0.3057 -0.0513 -0.2463 0.0357 108 N45 2pz 0.0248 -0.0156 -0.1497 0.4392 0.2941 0.2515 0.7879 0.2006 0.8049 -0.2691 109 N6 1s 0.0099 -0.0042 0.0129 0.1207 0.0457 0.0824 -0.0458 0.0315 -0.0608 0.0120 110 N6 2px 0.0202 -0.0143 0.0317 0.3351 0.1270 0.2503 -0.1134 0.0958 -0.1742 0.0418 111 N6 2px 0.0176 0.0384 -0.1330 -0.7244 -0.2717 -0.5518 0.3238 -0.1706 0.3573 -0.0918 112 N6 2pz 0.0211 -0.0118 0.0373 0.2367 0.0904 0.1782 -0.1085 0.0619 -0.1128 0.0164 113 N6 2pz -0.0622 -0.0119 -0.0789 -0.5217 -0.1724 -0.3412 0.2530 -0.2168 0.3393 -0.1502 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0283 -0.0196 -0.1838 -0.0372 -0.0132 0.1040 0.3681 0.0218 0.0152 -0.0934 2 FE1 1s -0.1152 -0.0812 -0.7856 -0.1583 -0.0560 0.4328 1.5979 0.0954 0.0663 -0.4088 3 FE1 1s 0.0859 0.0621 0.7022 0.1390 0.0483 -0.3206 -1.4539 -0.0890 -0.0612 0.3796 4 FE1 1s -0.0054 0.0339 -0.2125 -0.0433 -0.0120 -0.4759 0.2476 -0.0042 -0.0050 0.0467 5 FE1 1s -0.0781 0.0825 -1.2968 -0.1380 -0.0331 0.1801 -1.2403 -0.2455 -0.0079 0.9952 6 FE1 1s -0.0118 -0.0093 -0.0895 -0.0228 -0.0076 -0.0223 -0.0825 -0.0209 -0.0062 0.0832 7 FE1 2px -0.0077 -0.0599 0.0145 -0.0406 -0.0193 0.0036 -0.0010 0.0001 -0.0052 -0.0011 8 FE1 2px -0.0830 -0.6808 0.1740 -0.4938 -0.2304 0.0442 -0.0097 0.0095 -0.0619 -0.0104 9 FE1 2px 0.1101 0.8379 -0.2245 0.6371 0.3144 -0.0588 0.0135 -0.0021 0.0878 0.0172 10 FE1 2px -0.0248 -0.1564 0.1883 -0.5873 -0.2026 0.0340 0.0240 -0.2763 -0.2186 -0.1124 11 FE1 2px -0.0982 -0.0300 0.0087 -0.0469 0.0262 0.0041 -0.0128 -0.0561 -0.0033 -0.0128 12 FE1 2pz 0.0050 0.0002 0.0297 0.0025 -0.0010 -0.0495 0.0304 0.0029 -0.0003 -0.0071 13 FE1 2pz 0.0544 0.0047 0.3685 0.0324 -0.0123 -0.6002 0.3596 0.0375 -0.0030 -0.0911 14 FE1 2pz -0.0651 -0.0009 -0.4799 -0.0413 0.0170 0.7921 -0.5264 -0.0543 0.0035 0.1358 15 FE1 2pz 0.0136 -0.0606 0.6393 0.0921 -0.0037 -0.5195 1.3515 0.1732 0.0369 -0.5997 16 FE1 2pz 0.0344 0.0094 0.2823 0.0443 0.0139 0.1012 0.2370 0.0661 0.0093 -0.2686 17 FE1 3d0 0.0035 -0.0034 0.0340 0.0027 0.0000 -0.0431 0.0279 0.0050 -0.0020 -0.0187 18 FE1 3d0 -0.0017 0.0187 -0.1503 -0.0136 -0.0010 0.0970 -0.1102 -0.0290 0.0019 0.1118 19 FE1 3d0 0.0062 -0.0627 -0.0596 -0.0915 -0.0217 0.0477 -0.3716 -0.0239 -0.0269 0.0625 20 FE1 3d1+ 0.0694 0.0605 -0.0088 0.0345 0.0170 -0.0107 0.0104 -0.0112 -0.0148 -0.0085 21 FE1 3d1+ -0.1592 -0.2703 0.0339 -0.0940 -0.0867 0.0247 -0.0206 0.0667 0.0599 0.0319 22 FE1 3d1+ 0.0723 -0.1160 -0.0062 0.1093 0.0696 -0.0705 0.0925 0.1099 0.0241 -0.0016 23 FE1 3d2+ 0.1233 -0.0987 0.0121 -0.0441 0.0022 0.0024 0.0038 -0.0032 0.0026 -0.0037 24 FE1 3d2+ -0.3035 0.3216 -0.0382 0.1174 0.0202 -0.0035 -0.0176 -0.0152 -0.0219 0.0048 25 FE1 3d2+ 0.1390 -0.0964 0.0112 0.0147 -0.0226 -0.0310 0.0537 -0.0831 -0.0195 -0.0502 26 FE1 4f0 -0.0765 -0.0361 0.3998 0.1317 0.0501 -0.2910 -0.0281 0.0233 -0.0024 -0.0913 27 FE1 4f1+ -0.0419 -0.5768 -0.1992 0.5997 0.4438 -0.0483 -0.0165 -0.1186 -0.0671 -0.0432 28 FE1 4f2+ -0.0756 0.2494 -0.0166 0.0641 0.0075 -0.0176 0.0266 -0.3385 -0.2102 -0.1525 29 FE1 4f3+ -0.0196 -0.0171 -0.1037 -0.0230 -0.0094 0.0667 0.2246 -0.0406 -0.0138 0.1660 30 FE2 1s 0.0022 0.0052 0.1517 0.0528 0.0221 0.1918 -0.0952 0.0112 0.0148 -0.0720 31 FE2 1s 0.0096 0.0212 0.6280 0.2172 0.0913 0.8014 -0.4104 0.0513 0.0645 -0.3198 32 FE2 1s -0.0103 -0.0160 -0.4896 -0.1622 -0.0687 -0.6260 0.3744 -0.0567 -0.0593 0.3215 33 FE2 1s -0.0121 0.0121 -0.1963 -0.1105 -0.0470 -0.6021 0.0147 0.0324 0.0066 -0.1034 34 FE2 1s 0.0970 -0.0764 1.3370 0.1810 0.0557 0.2774 1.0851 0.2628 0.0227 -1.0900 35 FE2 1s 0.0097 0.0047 0.1143 0.0252 0.0053 -0.0412 0.1272 0.0211 0.0051 -0.0776 36 FE2 2px -0.0205 -0.0176 -0.0034 0.0370 -0.0574 0.0004 -0.0012 0.0381 0.0144 0.0117 37 FE2 2px -0.2241 -0.1917 -0.0392 0.4297 -0.6773 0.0050 -0.0149 0.4535 0.1713 0.1394 38 FE2 2px 0.2795 0.2429 0.0482 -0.5296 0.8307 -0.0061 0.0188 -0.6011 -0.2277 -0.1839 39 FE2 2px -0.2768 0.0070 -0.0656 0.3410 -0.1669 -0.0178 -0.0049 0.6450 0.2320 0.1935 40 FE2 2px -0.0577 0.0166 -0.0139 0.0668 -0.0015 -0.0035 0.0008 0.0135 0.0013 0.0033 41 FE2 2pz 0.0035 0.0010 0.0263 0.0096 0.0039 0.0549 0.0092 0.0044 0.0037 -0.0237 42 FE2 2pz 0.0395 0.0123 0.3074 0.1125 0.0466 0.6415 0.1068 0.0506 0.0432 -0.2761 43 FE2 2pz -0.0478 -0.0133 -0.3733 -0.1336 -0.0561 -0.7995 -0.1544 -0.0737 -0.0557 0.3842 44 FE2 2pz 0.0694 0.0061 0.3049 0.0392 -0.0025 0.1768 0.6719 0.1965 0.0468 -0.7307 45 FE2 2pz 0.0217 -0.0248 0.4015 0.0539 0.0110 -0.1200 0.4037 0.0714 0.0083 -0.2851 46 FE2 3d0 0.0344 0.0067 -0.0631 -0.0121 -0.0042 0.0133 0.0161 -0.0136 -0.0002 0.0482 47 FE2 3d0 -0.0786 -0.0177 0.1911 0.0315 0.0077 -0.0846 0.0058 0.0443 0.0007 -0.1522 48 FE2 3d0 0.0704 0.0223 -0.0118 -0.0016 0.0004 -0.0793 0.2706 0.0376 0.0177 -0.1610 49 FE2 3d1+ -0.1309 -0.0278 0.0011 0.0396 -0.0647 -0.0009 -0.0013 0.0095 -0.0164 0.0008 50 FE2 3d1+ 0.3041 0.1315 -0.0041 -0.1369 0.2767 0.0027 0.0026 -0.0432 0.0282 -0.0077 51 FE2 3d1+ -0.2850 -0.0068 -0.0033 0.0711 0.1171 -0.0382 0.0423 0.1188 -0.0075 0.0145 52 FE2 3d2+ 0.2318 -0.0007 -0.0177 0.0582 -0.0717 0.0003 -0.0013 0.0397 0.0511 0.0160 53 FE2 3d2+ -0.5601 0.0446 0.0445 -0.1698 0.2537 -0.0033 0.0081 -0.1179 -0.1440 -0.0475 54 FE2 3d2+ 0.2982 -0.0570 -0.0467 0.0933 -0.0703 0.0315 -0.0459 0.1344 0.1468 0.0666 55 FE2 4f0 0.0026 0.0052 -0.3129 -0.1012 -0.0216 -0.1469 -0.4702 -0.0249 -0.0435 0.1077 56 FE2 4f1+ -0.0453 -0.0697 -0.0012 0.0547 -0.2841 -0.0273 -0.0216 -0.6820 0.6288 -0.1124 57 FE2 4f2+ 0.1302 -0.0512 -0.0054 0.1596 -0.4446 0.0240 0.0013 -0.3397 -0.6960 -0.1381 58 FE2 4f3+ -0.0031 0.0046 0.2381 0.0754 0.0407 0.1510 0.1791 -0.2404 -0.0767 0.8587 59 H1 1s -0.0691 -0.0396 0.0169 -0.0142 -0.0534 0.0337 0.0155 0.0310 0.0022 0.0144 60 H1 1s -0.0522 -0.0843 0.0445 0.1192 0.0235 -0.0843 0.0917 -0.1020 0.0315 -0.0124 61 H23 1s 0.0942 0.0421 -0.0056 0.0304 0.0583 0.0510 0.0398 -0.0379 0.0003 0.0024 62 H23 1s 0.0247 0.0530 0.1619 -0.0692 -0.0129 -0.0888 0.1200 0.0937 -0.0359 0.0600 63 O1 1s 0.1768 -0.3559 0.0624 0.0346 -0.2639 0.2784 0.0152 0.1066 0.0640 0.0233 64 O1 1s 0.2977 -0.4646 0.1119 0.0686 -0.3102 0.2895 0.0623 0.0882 0.0631 0.0797 65 O1 2px -0.0209 -0.1061 0.0326 0.0242 -0.0894 0.1117 0.0358 0.0312 0.0214 0.0001 66 O1 2px 0.0672 0.3697 -0.1190 -0.1077 0.2696 -0.1906 -0.1435 -0.0546 -0.0703 -0.0567 67 O1 2px 0.1207 0.1244 -0.0799 -0.0731 0.0628 -0.0041 -0.0956 -0.0193 -0.0534 0.0200 68 O1 2pz 0.0283 0.0518 0.1153 0.0613 -0.0575 -0.0036 0.0085 -0.0167 0.0001 -0.0452 69 O1 2pz -0.0777 -0.1494 -0.2040 -0.1115 0.1677 0.0052 -0.0139 0.1198 0.0495 0.0813 70 O1 2pz 0.0477 0.0631 0.1100 0.1873 -0.0830 0.0930 -0.0742 0.1544 0.0616 0.0103 71 O1 3d0 0.2856 -0.1258 -0.0318 0.0631 -0.0266 0.1128 -0.0815 -0.0185 0.0500 -0.0565 72 O1 3d1+ 0.0040 0.2871 0.2274 0.4466 -0.1812 0.0048 -0.1280 0.1196 0.0663 -0.0104 73 O1 3d2+ -0.0475 -0.1780 0.0345 -0.0298 -0.1858 0.2249 0.0275 0.1298 0.0279 -0.0178 74 O23 1s -0.2912 0.2890 0.0477 0.0186 0.3016 0.5239 0.0383 -0.1245 -0.0456 -0.0552 75 O23 1s -0.4489 0.3614 0.1553 0.0122 0.3557 0.5470 0.1262 -0.1506 -0.0611 0.0533 76 O23 2px 0.1329 -0.0922 -0.0068 -0.0424 -0.1118 -0.1003 -0.0432 0.0704 0.0227 0.0292 77 O23 2px -0.2589 0.2473 0.0593 0.1066 0.2867 0.1622 0.1630 -0.1764 -0.0572 -0.0146 78 O23 2px 0.4708 -0.0186 0.0531 0.0861 0.0109 0.0147 0.0905 0.0041 0.0273 -0.0191 79 O23 2py -0.0834 -0.0563 -0.0345 0.0000 -0.0630 -0.1970 -0.0533 -0.0011 -0.0034 0.0123 80 O23 2py 0.1870 0.2341 0.1695 -0.0281 0.2036 0.3438 0.2238 -0.0113 -0.0327 0.0663 81 O23 2py -0.1695 0.1300 0.1546 -0.0140 0.0948 0.0096 0.1673 0.0008 -0.0515 -0.0480 82 O23 2pz -0.0152 -0.0315 0.2447 0.0360 0.0939 -0.0171 0.0313 0.0426 0.0072 -0.0738 83 O23 2pz 0.0529 0.0952 -0.4179 -0.0790 -0.2442 0.0369 -0.0614 -0.1424 -0.0583 0.0539 84 O23 2pz -0.0486 -0.1445 0.4094 -0.1725 0.1014 0.0748 0.0542 -0.1275 -0.0963 -0.1976 85 O23 3d2- -0.4295 0.1813 -0.0371 0.1130 0.1960 0.3345 0.0804 -0.1272 -0.0462 -0.1303 86 O23 3d1- -0.2253 0.0946 -0.5754 0.0528 -0.2208 -0.0512 0.2265 -0.0078 -0.0318 0.0810 87 O23 3d0 -0.4030 0.1167 -0.0110 -0.0576 0.0396 0.2412 -0.1680 0.0542 -0.0359 -0.1009 88 O23 3d1+ 0.2299 0.3056 -0.4151 0.3109 -0.1453 -0.0543 0.1444 0.1977 0.1580 0.1159 89 O23 3d2+ -0.8427 -0.0591 0.0182 0.0092 -0.0893 -0.1945 -0.0611 -0.0175 -0.0965 0.0541 90 N12 1s -0.0012 0.0280 -0.0134 0.0194 0.0086 0.0014 -0.0132 -0.0047 0.0017 0.0028 91 N12 2px -0.0208 -0.0653 0.0318 -0.0516 -0.0281 -0.0129 0.0445 0.0043 -0.0070 -0.0176 92 N12 2px -0.0681 0.0505 0.0411 -0.0130 0.0265 -0.0977 0.1390 0.0030 0.0005 -0.0623 93 N12 2py 0.0288 -0.1023 0.0469 -0.0686 -0.0297 -0.0267 0.0809 0.0141 -0.0007 -0.0281 94 N12 2py 0.0571 -0.0438 0.1014 -0.0278 -0.0306 -0.2080 0.3028 0.0209 -0.0145 -0.1349 95 N12 2pz -0.0001 -0.0866 0.0379 -0.0521 -0.0273 -0.0418 0.1036 0.0149 0.0012 -0.0294 96 N12 2pz -0.0170 0.0241 0.0830 0.0113 -0.0061 -0.1274 0.3015 -0.0022 -0.0009 -0.0738 97 N3 1s -0.0039 -0.0238 -0.0007 -0.0136 -0.0049 0.0069 -0.0147 0.0025 -0.0009 0.0043 98 N3 2px 0.0013 -0.0406 0.0049 -0.0363 -0.0151 0.0042 -0.0108 -0.0024 -0.0065 0.0026 99 N3 2px 0.0266 0.0069 -0.0164 -0.0499 -0.0196 0.0695 -0.0804 -0.0364 -0.0213 0.0398 100 N3 2pz 0.0105 0.1345 -0.0106 0.0890 0.0374 -0.0469 0.0847 0.0007 0.0069 -0.0250 101 N3 2pz -0.0227 -0.0223 0.0160 0.0618 0.0221 -0.0667 0.1308 0.0305 0.0201 -0.0244 102 N45 1s -0.0142 0.0022 0.0025 -0.0109 0.0181 -0.0168 0.0010 -0.0053 -0.0011 -0.0091 103 N45 2px -0.0226 -0.0135 -0.0167 0.0318 -0.0531 0.0175 -0.0116 0.0386 0.0128 0.0239 104 N45 2px -0.1905 0.0344 -0.0364 -0.0099 0.0340 -0.1387 -0.0386 -0.0365 -0.0288 0.0340 105 N45 2py 0.0750 -0.0140 -0.0305 0.0471 -0.0751 0.0299 -0.0177 0.0362 0.0158 0.0319 106 N45 2py 0.0469 -0.0215 -0.0809 0.0017 -0.0674 -0.2016 -0.1081 0.0700 0.0484 0.1147 107 N45 2pz -0.0138 0.0167 0.0059 -0.0378 0.0595 -0.0057 0.0227 -0.0228 -0.0088 -0.0282 108 N45 2pz 0.1670 0.0187 0.0190 -0.0163 0.0118 0.1645 0.1071 -0.0346 -0.0207 -0.0965 109 N6 1s 0.0094 -0.0042 0.0013 0.0071 -0.0174 -0.0063 0.0006 0.0070 0.0021 -0.0021 110 N6 2px 0.0369 -0.0250 0.0083 0.0567 -0.0864 -0.0143 0.0092 0.0555 0.0207 0.0046 111 N6 2px -0.0333 0.0045 0.0280 0.0476 -0.0332 0.1211 0.0455 0.0902 0.0328 -0.0179 112 N6 2pz 0.0113 -0.0201 -0.0004 0.0330 -0.0589 -0.0008 0.0095 0.0280 0.0113 -0.0029 113 N6 2pz -0.0966 0.0028 0.0071 0.0390 -0.0038 0.0604 0.0652 0.0657 0.0265 -0.0293 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2372 0.0310 0.1670 0.0924 0.0045 0.0058 0.0311 0.0020 0.1301 0.0608 2 FE1 1s -1.0582 0.1378 0.7393 0.4175 0.0305 0.0327 0.1861 0.0107 0.7096 0.3309 3 FE1 1s 1.0645 -0.1367 -0.7132 -0.4281 -0.0788 -0.0601 -0.3874 -0.0153 -1.0310 -0.4576 4 FE1 1s -0.6397 0.0813 0.4317 0.4913 0.1821 0.1503 1.4786 0.2230 1.4428 0.9536 5 FE1 1s -0.0039 -0.0573 -1.0000 1.9064 1.2789 0.4493 2.3875 -0.4774 2.1024 -0.0109 6 FE1 1s -0.0076 0.0114 -0.0577 0.1694 -0.0374 -0.0170 0.0263 -0.0016 -0.0212 0.0395 7 FE1 2px 0.0029 0.0196 -0.0003 0.0002 -0.0104 0.0062 0.0033 -0.0061 0.0026 -0.0032 8 FE1 2px 0.0347 0.2378 -0.0031 0.0030 -0.1349 0.0810 0.0723 -0.1036 0.0708 -0.0835 9 FE1 2px -0.0507 -0.3332 0.0057 -0.0033 0.2737 -0.1464 -0.1461 0.1840 -0.1522 0.1370 10 FE1 2px 0.0870 0.4102 -0.0168 -0.0046 -1.4278 0.3492 0.6598 0.0071 0.9569 -0.0905 11 FE1 2px -0.0114 -0.0273 -0.0027 -0.0039 0.1205 0.1435 0.0689 -0.1452 0.0964 -0.2160 12 FE1 2pz -0.0022 -0.0009 0.0180 -0.0037 -0.0008 -0.0003 -0.0001 0.0010 -0.0059 -0.0014 13 FE1 2pz -0.0359 -0.0107 0.2249 -0.0469 -0.0083 -0.0037 -0.0073 0.0214 -0.1027 -0.0112 14 FE1 2pz 0.0387 0.0161 -0.3277 0.0840 0.0300 0.0136 0.0571 -0.0396 0.2592 0.0454 15 FE1 2pz 0.0599 -0.0316 0.7445 -0.6974 -0.3866 -0.2035 -1.5990 0.0363 -1.8337 -0.6922 16 FE1 2pz 0.0388 -0.0084 0.2172 -0.6581 -0.1202 -0.0398 -0.3451 0.1028 -0.3434 -0.0829 17 FE1 3d0 0.0029 0.0022 0.0440 -0.0294 -0.0505 -0.0208 -0.1090 0.0026 -0.0943 -0.0195 18 FE1 3d0 -0.0203 -0.0064 -0.1621 0.1689 0.1951 0.0861 0.5162 -0.0064 0.4369 0.1246 19 FE1 3d0 0.0036 0.0578 -0.2070 0.0385 -0.4355 -0.1436 -0.5841 0.0026 -0.3114 0.0149 20 FE1 3d1+ 0.0079 0.0223 0.0046 -0.0016 -0.1987 -0.0232 0.0497 0.0163 0.0593 -0.0085 21 FE1 3d1+ -0.0290 -0.0600 -0.0039 0.0061 0.8057 0.1242 -0.2341 -0.2048 -0.3114 -0.0542 22 FE1 3d1+ -0.0396 -0.0233 0.0704 0.0213 -0.2373 -0.2071 -0.0883 0.0583 -0.2221 -0.2491 23 FE1 3d2+ 0.0012 0.0399 0.0058 0.0049 0.1552 0.0135 -0.0140 0.0098 0.0040 -0.0460 24 FE1 3d2+ 0.0060 -0.1027 -0.0238 -0.0178 -0.6218 -0.0935 0.0841 0.0353 0.0399 0.2313 25 FE1 3d2+ -0.0469 0.0667 0.0618 0.0404 0.7513 0.7815 0.1624 -0.0825 0.4338 -0.7436 26 FE1 4f0 -0.0513 -0.0019 0.0810 -0.1115 0.0197 0.0075 0.0273 0.0037 0.0125 -0.0127 27 FE1 4f1+ 0.0212 0.0715 -0.0092 -0.0052 -0.0833 -0.0118 0.0177 0.0710 0.0340 0.0564 28 FE1 4f2+ 0.1497 0.8199 0.0047 0.0166 0.1418 -0.0170 -0.0334 -0.0384 -0.0643 -0.0104 29 FE1 4f3+ 0.8168 -0.1456 0.4253 -0.0501 0.0326 0.0117 0.0442 -0.0040 0.0756 0.0141 30 FE2 1s -0.0110 -0.0043 0.1870 0.3910 -0.0277 -0.0132 -0.1506 -0.0076 -0.0632 -0.0676 31 FE2 1s -0.0435 -0.0194 0.8164 1.7253 -0.1336 -0.0654 -0.7796 -0.0368 -0.3556 -0.3705 32 FE2 1s 0.0222 0.0208 -0.7603 -1.6466 0.1569 0.0795 0.9589 0.0283 0.5873 0.5368 33 FE2 1s 0.1324 -0.0473 0.3614 0.8571 -0.0673 -0.0485 -0.9963 0.1036 -1.3737 -0.9701 34 FE2 1s 0.0472 0.0449 0.7847 -2.4062 -1.1170 -0.4063 -1.9902 0.3521 -2.0544 -0.1945 35 FE2 1s 0.0062 -0.0099 0.0780 -0.0932 -0.0008 0.0037 -0.1192 0.0084 0.0043 0.0034 36 FE2 2px 0.0024 0.0189 0.0010 -0.0002 0.0097 -0.0119 -0.0016 -0.0024 -0.0029 0.0004 37 FE2 2px 0.0303 0.2319 0.0120 -0.0029 0.1253 -0.2128 -0.0176 -0.0484 -0.0342 0.0173 38 FE2 2px -0.0390 -0.3002 -0.0159 0.0027 -0.2137 0.3962 0.0400 0.0453 0.0721 -0.0594 39 FE2 2px 0.0256 0.1467 0.0085 0.0045 0.4546 -1.7346 -0.3017 0.9163 -0.3483 0.7337 40 FE2 2px 0.0014 -0.0174 -0.0015 -0.0068 0.0088 -0.0467 -0.0693 -0.1231 -0.0765 0.0576 41 FE2 2pz -0.0057 0.0010 0.0136 -0.0454 -0.0018 -0.0009 -0.0069 -0.0004 -0.0017 -0.0019 42 FE2 2pz -0.0694 0.0122 0.1661 -0.5619 -0.0203 -0.0115 -0.1278 -0.0091 -0.0237 -0.0369 43 FE2 2pz 0.0869 -0.0160 -0.2188 0.7933 0.0427 0.0238 0.2579 0.0124 0.1007 0.1004 44 FE2 2pz 0.0679 -0.0157 0.3890 -1.7335 -0.2162 -0.1405 -0.9852 0.1262 -1.7677 -0.9022 45 FE2 2pz 0.0200 0.0002 0.2509 -0.3552 -0.3044 -0.1085 -0.6377 0.0777 -0.4760 0.0134 46 FE2 3d0 -0.0027 0.0012 -0.0531 0.0841 0.0108 0.0061 0.0159 -0.0134 0.1049 0.0385 47 FE2 3d0 0.0264 -0.0071 0.1865 -0.2603 -0.0575 -0.0293 -0.1002 0.0599 -0.5068 -0.1763 48 FE2 3d0 -0.0280 -0.0082 -0.0998 -0.3017 0.1078 0.0045 -0.2171 -0.1679 0.5511 -0.1309 49 FE2 3d1+ -0.0005 0.0060 0.0020 -0.0004 -0.0244 0.2442 -0.0140 -0.0541 -0.0208 -0.0039 50 FE2 3d1+ 0.0007 -0.0470 -0.0085 -0.0004 0.0562 -0.9838 0.0474 0.3857 0.1022 0.1091 51 FE2 3d1+ -0.0360 -0.0583 0.0470 0.0175 0.1784 0.4653 -0.2439 0.3804 -0.3822 0.5837 52 FE2 3d2+ 0.0084 0.0497 -0.0003 0.0014 -0.0452 0.1190 -0.0115 0.0139 -0.0082 -0.0365 53 FE2 3d2+ -0.0253 -0.1535 0.0024 -0.0031 0.1276 -0.5122 0.0448 0.0517 0.0459 0.1907 54 FE2 3d2+ 0.0250 0.0569 -0.0323 -0.0133 0.1933 0.2698 -0.2704 0.3849 -0.2085 -0.3412 55 FE2 4f0 -0.2769 0.0645 0.6976 -0.2172 -0.0220 -0.0085 -0.0402 -0.0056 -0.0041 0.0039 56 FE2 4f1+ -0.0212 -0.1143 0.0084 -0.0146 0.0007 -0.0637 -0.0048 0.0878 0.0055 0.0572 57 FE2 4f2+ -0.0552 -0.3183 -0.0108 0.0061 0.0397 -0.1010 -0.0118 0.0873 0.0006 0.0270 58 FE2 4f3+ -0.2251 0.0780 0.0273 -0.0513 -0.0082 -0.0038 -0.0191 0.0018 -0.0429 -0.0265 59 H1 1s 0.0044 0.0272 0.0040 0.0094 0.0421 -0.0161 -0.4634 -0.8519 0.2442 0.5899 60 H1 1s 0.0051 -0.1020 0.0014 0.0345 -0.1434 -0.3155 -0.1700 -0.8028 -0.0469 -1.3522 61 H23 1s 0.0019 -0.0269 0.0064 0.0149 -0.0921 -0.0182 -1.0528 0.6025 0.9335 -0.4983 62 H23 1s 0.0853 0.0866 -0.0349 0.0881 0.0682 0.2542 -0.6643 0.6532 -0.0356 1.4005 63 O1 1s 0.0106 0.0995 0.0335 0.0192 0.3324 0.5943 -0.0947 -0.0287 -0.4251 0.1161 64 O1 1s 0.0540 0.0354 0.0348 0.0430 0.4952 0.9391 -0.2070 -0.0671 -0.8081 0.3624 65 O1 2px -0.0042 0.0262 0.0322 0.0238 -0.0001 0.0124 -0.1552 -0.3771 -0.0234 -0.2393 66 O1 2px -0.0281 -0.0229 -0.0679 -0.0871 -0.2326 -0.2844 0.7147 1.5058 0.1372 0.6573 67 O1 2px 0.0249 -0.0351 -0.0506 -0.1133 -0.3756 -0.2672 -0.0096 0.3862 -0.0770 0.4316 68 O1 2pz -0.0102 0.0237 0.0581 -0.0609 -0.1192 0.1664 0.1107 -0.1261 0.2423 0.0293 69 O1 2pz 0.0506 -0.1017 -0.0814 0.1063 0.5482 -0.6872 -0.5246 0.4095 -0.9470 -0.1075 70 O1 2pz 0.0339 0.0387 -0.0128 -0.2436 -0.1152 -0.6640 -0.6521 0.0505 -0.5034 0.3650 71 O1 3d0 -0.0175 0.0054 -0.0322 -0.0786 0.0585 0.0526 -0.1548 -0.3605 0.0418 0.0986 72 O1 3d1+ 0.0318 0.0246 0.1219 0.0114 -0.3912 0.3262 0.1639 -0.0317 0.1730 0.0318 73 O1 3d2+ -0.0373 0.1199 0.0684 0.0715 0.1385 0.2402 0.2242 0.4767 -0.1770 -0.1440 74 O23 1s 0.0233 -0.0657 0.0353 0.0215 -0.5721 -0.6681 0.4188 0.1196 -0.1755 0.0495 75 O23 1s 0.1601 -0.0097 0.0253 0.0648 -0.9059 -1.0678 0.7110 0.2344 -0.2812 -0.0150 76 O23 2px 0.0244 0.1024 -0.0284 -0.0143 -0.0851 -0.1041 0.2098 -0.0650 -0.1183 0.0764 77 O23 2px 0.0001 -0.2332 0.0543 0.0651 0.1124 0.1612 -0.7713 0.3061 0.4396 -0.2103 78 O23 2px -0.0238 -0.0520 0.0509 0.1423 0.2321 0.4110 -0.0963 0.3707 -0.1320 -0.0970 79 O23 2py -0.0054 -0.0338 -0.0421 -0.0447 0.1208 0.1137 0.2740 -0.3156 -0.1185 -0.4000 80 O23 2py 0.1251 0.0931 0.0663 0.1482 -0.5943 -0.5673 -1.0927 1.2158 0.6116 1.2416 81 O23 2py -0.0066 -0.0326 0.0565 0.1825 -0.4557 -0.5108 0.0303 0.1033 0.0570 0.5622 82 O23 2pz -0.0429 -0.0311 0.1298 -0.1183 0.1891 -0.1297 0.0024 0.0917 0.1949 0.0861 83 O23 2pz 0.1915 0.0995 -0.2094 0.1943 -0.8186 0.5474 -0.1913 -0.3101 -0.7530 -0.4737 84 O23 2pz -0.0564 0.0401 0.1411 -0.4127 -0.7328 0.3998 -0.7807 0.1162 -0.4326 -0.3965 85 O23 3d2- -0.1326 -0.2384 0.1216 0.1122 -0.0394 -0.1055 0.5437 -0.3529 -0.4298 0.0764 86 O23 3d1- -0.0104 0.0775 -0.2150 -0.0451 -0.5092 0.3341 -0.1157 -0.0504 -0.1267 -0.1719 87 O23 3d0 -0.0300 0.0070 -0.0769 -0.1598 -0.0508 -0.0588 -0.2979 0.2653 0.3617 -0.1098 88 O23 3d1+ -0.0343 -0.0413 -0.1054 -0.0177 -0.0064 0.0134 -0.1124 0.0095 -0.1208 -0.0717 89 O23 3d2+ 0.0162 -0.1945 -0.0751 -0.0677 0.1284 0.2472 -0.3695 0.0810 0.1413 -0.1157 90 N12 1s -0.0063 -0.0088 -0.0059 0.0081 0.0224 0.0183 0.0164 0.0004 0.0015 -0.0142 91 N12 2px -0.0142 0.0327 0.0345 -0.0065 -0.0454 0.0238 0.1576 -0.0103 0.2701 -0.1102 92 N12 2px -0.0613 -0.0288 0.0793 -0.0270 -0.0511 -0.1192 -0.1346 0.0472 -0.1341 0.1351 93 N12 2py -0.0279 0.0362 0.0616 -0.0119 -0.0372 -0.0337 0.0978 -0.0008 0.0744 0.1550 94 N12 2py -0.1305 0.0676 0.1938 -0.0184 -0.0720 0.1328 -0.1211 0.0395 -0.0636 -0.1507 95 N12 2pz -0.0230 0.0256 0.0550 -0.0085 -0.0512 -0.0338 -0.1994 -0.0472 -0.2341 -0.1183 96 N12 2pz -0.0907 0.0297 0.1677 0.0319 -0.0260 0.0729 0.0726 0.0327 0.0084 0.0877 97 N3 1s 0.0005 0.0086 -0.0065 0.0038 -0.0053 -0.0110 0.0254 -0.0067 0.0141 0.0012 98 N3 2px 0.0092 0.0251 -0.0137 0.0033 -0.1326 -0.0602 -0.0726 0.0701 -0.1002 0.1518 99 N3 2px 0.0473 0.0197 -0.0683 0.0318 0.0539 0.0900 0.0840 0.0458 0.1394 0.0474 100 N3 2pz -0.0361 -0.0497 0.0498 -0.0071 0.0793 0.0322 -0.0538 0.0576 -0.0095 0.0575 101 N3 2pz -0.0705 -0.0206 0.0878 0.0275 0.0799 -0.0655 0.0920 -0.0080 -0.0009 0.0256 102 N45 1s -0.0020 -0.0068 0.0066 0.0124 0.0115 0.0159 -0.0060 0.0072 -0.0085 -0.0170 103 N45 2px 0.0057 0.0207 -0.0024 0.0351 0.0042 -0.1000 -0.0277 0.1220 -0.0710 -0.0562 104 N45 2px -0.0155 -0.0370 0.0003 0.3084 -0.0203 0.1960 -0.0129 0.0071 0.0646 0.2005 105 N45 2py 0.0091 0.0308 -0.0044 0.0622 -0.0138 -0.0441 0.0259 -0.0697 -0.0513 0.0286 106 N45 2py 0.0103 0.0413 -0.0385 0.5223 0.1150 -0.0618 -0.0453 0.1096 0.2483 -0.0908 107 N45 2pz -0.0071 -0.0215 0.0021 -0.0679 0.0053 0.0334 -0.0228 0.1123 -0.1575 0.0132 108 N45 2pz -0.0201 0.0001 -0.0996 -0.5159 -0.1062 -0.0024 -0.0105 -0.1321 0.2788 -0.0753 109 N6 1s 0.0013 0.0062 0.0034 0.0048 -0.0132 -0.0117 0.0046 -0.0059 -0.0040 0.0092 110 N6 2px 0.0034 0.0364 0.0047 -0.0365 -0.0074 -0.0778 0.0178 -0.0112 0.0529 0.0771 111 N6 2px 0.0095 0.0302 0.0015 -0.3050 -0.0012 -0.0031 -0.0825 0.1880 -0.2155 0.0321 112 N6 2pz 0.0020 0.0219 0.0030 -0.0339 -0.0053 -0.0345 0.0224 -0.0939 -0.0386 -0.1274 113 N6 2pz -0.0197 0.0137 -0.0311 -0.2366 0.1332 -0.0170 -0.0570 0.0513 0.0666 0.0340 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0619 -0.0249 -0.0527 0.1604 -0.0390 -0.0365 -0.0228 0.0577 0.1333 0.0533 2 FE1 1s 0.3390 -0.1358 -0.3026 0.8879 -0.2219 -0.2198 -0.1334 0.3469 0.8158 0.3307 3 FE1 1s -0.4805 0.1792 0.5046 -1.1917 0.3196 0.3860 0.1917 -0.5349 -1.2322 -0.5465 4 FE1 1s 0.7809 -0.4936 -1.3048 3.0345 -0.9298 -1.2025 -0.7655 1.5617 4.5354 1.0760 5 FE1 1s 1.2868 0.5593 0.2877 2.5576 1.6677 -0.3869 1.5883 -1.0568 0.2969 -1.3503 6 FE1 1s 0.1185 0.0183 0.1267 0.5073 0.0348 -0.1729 0.0577 0.0421 0.0772 0.0386 7 FE1 2px -0.0006 -0.0010 0.0000 0.0000 -0.0012 0.0003 -0.0033 -0.0004 -0.0007 0.0050 8 FE1 2px -0.0221 0.0539 -0.0198 0.0020 0.0237 0.0333 -0.0275 0.0043 -0.0029 -0.1237 9 FE1 2px 0.0833 -0.0862 0.0194 -0.0035 -0.0444 -0.0663 0.0568 0.0130 0.0065 0.2389 10 FE1 2px -1.1719 -0.0264 0.3880 -0.0040 -0.1497 0.2261 0.2301 -0.3652 0.0063 -1.0906 11 FE1 2px 0.0508 0.1889 -0.0869 -0.0191 0.0384 0.0962 0.2599 0.0287 0.0464 -0.5397 12 FE1 2pz -0.0027 0.0001 0.0002 -0.0031 0.0004 0.0011 0.0006 0.0000 0.0034 0.0012 13 FE1 2pz -0.0510 -0.0108 0.0001 -0.1237 -0.0217 -0.0246 -0.0185 -0.0246 -0.0268 -0.0458 14 FE1 2pz 0.1283 0.0152 -0.0329 0.2658 0.0291 -0.0005 0.0313 0.0704 0.0847 0.1264 15 FE1 2pz -1.2735 -0.0027 0.4126 -1.8492 0.1789 1.0158 0.0519 -0.6917 -1.2529 -1.0014 16 FE1 2pz -0.5412 -0.1960 -0.5203 -0.8175 -0.3622 0.4973 -0.3637 0.2235 0.0876 0.1426 17 FE1 3d0 -0.0290 0.0014 0.0580 -0.0127 -0.0018 0.0109 -0.0054 0.0004 -0.0006 -0.0019 18 FE1 3d0 0.2063 0.0046 -0.1673 0.1247 -0.0075 -0.0797 0.0109 0.0121 0.0254 0.0223 19 FE1 3d0 0.2572 0.0586 0.3706 0.7725 -0.0274 -0.7197 0.0320 0.3250 0.0808 0.6693 20 FE1 3d1+ -0.0801 0.0327 0.0275 0.0046 0.0782 -0.0036 0.0455 -0.0277 0.0176 0.0346 21 FE1 3d1+ 0.4480 -0.1284 -0.1501 -0.0121 -0.2953 0.0103 -0.3007 0.1299 -0.0741 -0.1890 22 FE1 3d1+ 0.2711 0.3039 0.0038 0.0827 1.0831 -0.2340 0.2974 0.5239 0.1218 0.5216 23 FE1 3d2+ -0.0309 -0.0036 0.0412 0.0113 0.0376 -0.0158 -0.0515 0.0034 0.0035 -0.0234 24 FE1 3d2+ 0.0225 0.0186 -0.1249 -0.0510 -0.1663 0.0633 0.2600 -0.0370 -0.0113 0.1351 25 FE1 3d2+ -0.7561 0.0813 0.5414 0.1961 0.7968 -0.1021 -0.3730 0.0673 0.0568 -0.2367 26 FE1 4f0 -0.0467 -0.0142 -0.0924 -0.0358 -0.0087 0.0191 -0.0073 0.0145 0.0413 0.0177 27 FE1 4f1+ -0.0551 -0.0016 0.0083 -0.0039 -0.0192 0.0099 0.0081 -0.0162 -0.0049 -0.0159 28 FE1 4f2+ 0.1033 -0.0195 -0.0419 -0.0042 0.0091 -0.0012 0.0027 0.0038 0.0044 -0.0119 29 FE1 4f3+ 0.0205 -0.0017 -0.0428 0.0036 -0.0041 -0.0136 0.0022 0.0120 0.0047 0.0278 30 FE2 1s -0.1549 -0.0239 -0.1359 -0.1556 -0.0049 0.0846 -0.0144 0.0132 0.1162 -0.0001 31 FE2 1s -0.8529 -0.1342 -0.7609 -0.8673 -0.0270 0.4649 -0.0831 0.0797 0.7160 -0.0019 32 FE2 1s 1.2437 0.2060 1.1468 1.2074 0.0326 -0.5651 0.1152 -0.1200 -1.0587 0.0122 33 FE2 1s -2.5946 -0.4981 -2.5465 -2.9348 -0.3976 1.2102 -0.6059 0.5737 3.7978 -0.1906 34 FE2 1s -0.9607 -0.2275 0.2406 -2.7239 -1.0233 0.0133 -0.8837 0.2861 -3.5716 1.2552 35 FE2 1s -0.0690 -0.0253 -0.0098 -0.5071 -0.0662 0.1690 -0.0985 -0.0566 -0.0842 -0.0617 36 FE2 2px 0.0038 0.0011 -0.0018 0.0001 0.0021 -0.0001 -0.0023 -0.0027 0.0008 -0.0069 37 FE2 2px 0.0246 0.0365 -0.0076 0.0008 0.0319 -0.0144 -0.0654 0.0902 -0.0162 0.1301 38 FE2 2px -0.0598 -0.0949 0.0321 -0.0007 -0.0873 0.0257 0.1343 -0.1645 0.0276 -0.2550 39 FE2 2px 0.2827 0.7739 -0.2844 -0.0219 0.4939 -0.1293 -0.1076 0.5760 -0.0365 1.1580 40 FE2 2px -0.0238 -0.0766 0.1076 -0.0210 -0.1857 -0.0838 0.0385 0.4338 -0.1107 0.6916 41 FE2 2pz -0.0039 -0.0004 -0.0026 -0.0029 0.0003 -0.0003 0.0003 -0.0008 -0.0018 -0.0001 42 FE2 2pz -0.0781 -0.0091 -0.0452 -0.1021 0.0051 0.0944 -0.0011 -0.0006 -0.0021 -0.0024 43 FE2 2pz 0.2197 0.0322 0.1604 0.2422 -0.0112 -0.1622 0.0038 0.0007 -0.0182 0.0055 44 FE2 2pz -2.1309 -0.3565 -1.5925 -2.0888 -0.0647 0.4770 -0.1852 -0.0583 0.5391 -0.4156 45 FE2 2pz -0.1266 -0.0386 0.3542 -1.2116 -0.2538 -0.0587 -0.2803 -0.0955 -0.9394 0.0767 46 FE2 3d0 0.0905 0.0207 0.0781 -0.0149 -0.0056 0.0148 -0.0019 0.0077 0.0180 0.0083 47 FE2 3d0 -0.4047 -0.0838 -0.2878 -0.0239 0.0245 -0.0370 -0.0029 -0.0515 -0.0637 -0.0770 48 FE2 3d0 -0.0991 0.1619 -0.0589 -1.6723 -0.0071 0.3305 0.1000 0.0106 -0.0177 -0.1443 49 FE2 3d1+ 0.0190 -0.0479 0.0090 -0.0055 0.0408 -0.0042 -0.0175 0.0364 -0.0044 0.0303 50 FE2 3d1+ -0.1203 0.2330 -0.0305 0.0124 -0.1435 0.0168 0.1763 -0.1525 0.0368 -0.1793 51 FE2 3d1+ 0.2660 0.0640 -0.1300 -0.0152 1.4414 -0.1312 -0.4083 0.1024 0.1188 0.8993 52 FE2 3d2+ 0.0268 0.0707 -0.0258 0.0102 -0.0623 0.0032 -0.0359 -0.0172 -0.0100 0.0134 53 FE2 3d2+ -0.1307 -0.2259 0.0941 -0.0402 0.2599 -0.0124 0.1891 0.0268 0.0550 -0.0655 54 FE2 3d2+ 0.4914 1.0910 -0.3947 0.0955 -0.8017 0.0348 -0.4915 0.3335 -0.1849 -0.0716 55 FE2 4f0 0.0233 0.0140 0.0717 -0.0550 0.0009 0.0131 0.0014 -0.0141 -0.0418 -0.0133 56 FE2 4f1+ -0.0192 0.0199 -0.0018 -0.0043 0.0391 0.0005 0.0102 0.0019 0.0031 0.0059 57 FE2 4f2+ -0.0024 0.0822 -0.0171 0.0038 0.0222 0.0001 -0.0061 0.0028 0.0043 -0.0028 58 FE2 4f3+ -0.0574 -0.0128 -0.0616 -0.0059 0.0061 -0.0062 0.0055 -0.0007 -0.0045 0.0005 59 H1 1s -0.2062 0.3698 -0.2731 0.1296 0.1709 -0.2545 -0.2216 -0.1118 -0.1586 -0.1841 60 H1 1s 1.0404 -0.4482 0.5615 0.4068 0.2365 1.2339 -0.3983 0.0763 -0.8232 0.2427 61 H23 1s 0.1756 -0.5192 -0.2764 0.1581 -0.0095 -0.5589 0.2933 -0.1264 -0.3010 -0.0375 62 H23 1s -0.3786 0.7598 1.5402 0.8223 0.1900 2.3553 0.8603 -0.6611 -1.3418 -0.3002 63 O1 1s 0.3448 -0.1245 0.5115 -0.2324 -0.4104 -0.3760 0.3774 0.1032 0.0048 -0.2337 64 O1 1s 0.6239 -0.2547 1.0005 -0.4105 -0.8430 -0.7635 0.9284 0.1508 -0.0073 -0.5772 65 O1 2px 0.3028 -0.0834 0.1323 0.1269 0.0622 0.2432 -0.1788 0.0099 -0.1410 -0.0374 66 O1 2px -1.1037 0.1429 -0.6302 -0.4859 -0.1981 -0.7706 0.6521 0.0249 0.8348 0.2763 67 O1 2px -0.2107 -0.4182 -0.4168 -0.1435 -0.2296 -0.0884 0.0879 0.0741 1.4638 -0.0348 68 O1 2pz -0.1064 -0.1258 0.1461 -0.1186 -0.1260 0.0186 -0.0011 0.0167 -0.0554 0.2632 69 O1 2pz 0.2556 0.3733 -0.5009 0.1315 0.4171 -0.0076 -0.0396 -0.0245 0.1458 -0.7790 70 O1 2pz -0.0726 -0.1572 0.1728 -0.6000 -1.4128 -0.0957 -0.3586 0.5758 -0.8002 2.6868 71 O1 3d0 0.0304 -0.0077 -0.1164 0.0342 0.0588 -0.0446 -0.0705 -0.0863 -0.1067 0.0037 72 O1 3d1+ 0.1058 0.0379 0.0348 0.2255 0.0127 -0.0576 0.0432 -0.0147 0.0465 -0.0749 73 O1 3d2+ 0.1176 -0.1541 0.1791 -0.0833 -0.0551 0.0169 0.0492 -0.0332 -0.0700 0.0208 74 O23 1s 0.2507 0.4192 0.8543 -0.4023 0.2442 -0.5444 -0.5345 -0.1073 -0.0189 -0.1737 75 O23 1s 0.5295 0.7911 1.6493 -0.6772 0.5462 -1.0751 -1.2367 -0.2660 -0.1366 -0.3945 76 O23 2px 0.0919 -0.3593 -0.2939 -0.1466 0.1771 -0.1958 -0.2443 -0.2987 0.1527 0.0609 77 O23 2px -0.0946 0.9154 1.1209 0.5120 -0.3921 0.6577 0.8256 0.6834 -0.8281 -0.3430 78 O23 2px 0.3739 -0.3048 0.3630 0.2225 0.4961 0.0140 -0.3154 -1.7393 -1.1426 -0.5102 79 O23 2py 0.0299 0.0372 -0.3622 -0.1838 -0.1276 -0.4195 -0.1391 0.3455 0.1614 0.0521 80 O23 2py -0.0041 -0.0142 1.5863 0.6872 0.4995 1.3576 0.6493 -1.3369 -1.1074 -0.3426 81 O23 2py 0.2243 0.0515 0.6915 0.0489 0.2312 0.1394 1.0523 -0.2427 -2.3660 -0.2163 82 O23 2pz 0.3568 0.2031 -0.0650 -0.2395 0.0455 0.0584 -0.0351 0.0402 -0.0073 -0.0785 83 O23 2pz -1.4230 -0.6076 0.1193 0.2673 -0.1119 0.0126 0.1634 -0.2810 -0.0073 0.0202 84 O23 2pz -0.0960 0.1966 0.1490 -1.0407 0.6233 0.0830 -0.3133 0.1021 -0.5935 -0.6054 85 O23 3d2- 0.0769 0.1473 0.2097 -0.1033 -0.0023 0.0382 0.0046 0.0029 -0.1209 -0.0596 86 O23 3d1- -0.2493 0.0426 -0.1177 -0.3966 -0.0312 0.1764 0.0392 -0.0933 -0.0565 -0.1606 87 O23 3d0 -0.0618 -0.0245 -0.1111 0.0615 0.0421 -0.0951 0.1553 -0.0020 -0.2247 0.0046 88 O23 3d1+ -0.1412 -0.0100 -0.0379 -0.2217 0.1443 0.0704 0.0071 -0.0340 -0.0111 -0.0341 89 O23 3d2+ 0.1212 -0.2819 -0.1379 0.0522 -0.0803 -0.0358 0.0835 0.0051 0.0745 -0.0220 90 N12 1s 0.0070 0.0065 -0.0004 0.0203 0.0101 -0.0034 0.0100 -0.0058 -0.0402 0.0197 91 N12 2px -0.3127 0.0011 0.0759 0.0368 0.1383 0.0476 -0.4500 -0.0717 -0.0238 -0.2356 92 N12 2px -0.0243 -0.1985 -0.0454 0.1053 -0.3080 0.0070 -0.5119 -0.1966 0.0903 -0.4030 93 N12 2py 0.2147 -0.0681 -0.3624 -0.0849 -0.1609 0.2113 0.2356 0.1075 -0.1428 -0.0075 94 N12 2py -0.2780 -0.0462 0.0853 0.2523 0.0770 -0.0719 -0.0511 0.3832 0.1180 0.1905 95 N12 2pz 0.0191 0.1126 0.2448 -0.0045 0.1718 -0.2173 0.1807 -0.1006 0.1441 0.1534 96 N12 2pz -0.0120 -0.0050 0.1888 -0.1748 -0.2419 -0.0587 -0.1551 -0.2217 0.0717 0.0890 97 N3 1s -0.0080 0.0080 -0.0084 0.0068 0.0220 0.0097 0.0221 -0.0170 -0.0128 -0.0217 98 N3 2px -0.0017 -0.1308 0.0716 0.0014 -0.2800 -0.0391 -0.3192 0.2095 -0.1702 -0.1433 99 N3 2px -0.0805 -0.1395 0.1577 -0.0999 -0.1038 0.0172 -0.3304 0.1166 -0.2128 -0.2193 100 N3 2pz -0.0567 -0.0826 0.0438 -0.0072 -0.1489 -0.0038 -0.2109 0.0496 -0.0988 -0.1021 101 N3 2pz 0.1012 0.0387 -0.0185 -0.0781 0.0940 -0.0122 0.0248 0.2799 0.0063 0.0453 102 N45 1s -0.0035 0.0134 -0.0041 -0.0261 0.0012 0.0151 0.0024 0.0040 -0.0644 -0.0212 103 N45 2px 0.0391 0.3096 -0.2247 0.1357 0.0056 0.0395 -0.3398 -0.1978 -0.1720 0.3648 104 N45 2px 0.0651 -0.0705 -0.0826 -0.2031 0.4482 0.0926 -0.3213 -0.2408 0.0918 0.6821 105 N45 2py -0.1738 -0.3153 -0.0655 0.1202 0.1766 0.0093 0.2305 0.3785 -0.2001 -0.1430 106 N45 2py 0.1743 0.3789 -0.1849 -0.3508 -0.1853 0.2174 0.0072 0.5155 0.0677 -0.2707 107 N45 2pz -0.1265 -0.0327 -0.2641 0.1145 0.3045 0.0724 -0.0765 0.3220 -0.2684 0.0990 108 N45 2pz -0.0096 0.0001 -0.0835 -0.2937 -0.2511 0.1479 0.1311 0.3820 -0.4558 0.1028 109 N6 1s -0.0077 -0.0084 0.0000 -0.0143 0.0064 0.0067 0.0046 0.0009 -0.0314 0.0293 110 N6 2px 0.0645 -0.0598 0.0977 -0.1317 0.1562 0.0054 -0.0222 0.1792 0.0780 -0.0685 111 N6 2px 0.1372 0.2104 -0.0971 0.1873 0.0921 -0.0758 -0.1977 0.1780 -0.1563 0.0402 112 N6 2pz -0.1454 -0.0385 -0.0636 0.1015 -0.2928 0.0057 0.1345 -0.2557 -0.0501 0.0201 113 N6 2pz -0.0020 0.0765 -0.0562 -0.0895 0.1339 0.0165 -0.0605 -0.2043 -0.1051 0.2156 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1068 -0.0255 0.0319 0.0503 0.0076 0.0034 0.0499 -0.0241 0.0074 -0.0046 2 FE1 1s -0.6692 -0.1616 0.2015 0.3209 0.0533 0.0197 0.3646 -0.2136 0.0472 0.0663 3 FE1 1s 1.1126 0.2930 -0.3829 -0.5772 -0.0660 -0.0484 -0.5866 0.3153 -0.1482 -0.0948 4 FE1 1s -2.1597 -0.1934 -0.1752 0.1552 -0.1345 -0.3134 0.4489 -1.5417 1.3378 -0.4285 5 FE1 1s 3.8820 0.2477 0.7748 1.4917 -2.5344 3.5030 -5.8273 15.7061 -0.5450 -0.9828 6 FE1 1s -0.1269 -0.0287 -0.0439 0.0188 -0.1478 0.2016 -0.1097 0.8070 0.7486 0.4274 7 FE1 2px 0.0007 -0.0007 0.0063 -0.0064 0.0062 -0.0001 -0.0026 0.0035 -0.0017 0.0013 8 FE1 2px -0.0120 0.0111 -0.1654 0.1449 -0.0446 0.0093 0.0205 -0.0111 0.0073 -0.0008 9 FE1 2px 0.0188 -0.0270 0.3845 -0.3304 0.0933 -0.0137 -0.0564 0.0227 -0.0212 0.0034 10 FE1 2px -0.2210 0.6367 -1.7739 1.6106 -0.4082 0.3521 0.3695 -0.1735 0.1919 0.1033 11 FE1 2px -0.0391 0.0573 -0.5183 0.3952 0.0191 0.5672 0.0480 -0.1625 0.0822 -0.0047 12 FE1 2pz -0.0011 -0.0009 0.0013 0.0014 -0.0048 0.0041 -0.0059 0.0216 0.0266 -0.0608 13 FE1 2pz 0.0912 0.0466 -0.0734 -0.0865 0.0399 -0.0379 0.0117 -0.0973 -0.0765 0.0430 14 FE1 2pz -0.2565 -0.1240 0.1994 0.2415 -0.0875 0.0970 0.0109 0.2509 0.2224 -0.1483 15 FE1 2pz 2.1404 0.6572 -0.7077 -0.9086 0.6623 -0.3941 -0.0053 -1.4682 -3.0022 0.8100 16 FE1 2pz -0.3973 0.0603 -0.2672 -0.4947 0.5652 -0.8999 0.7677 -3.9810 -0.9399 -1.2125 17 FE1 3d0 -0.0072 0.0011 0.0029 0.0080 0.0083 0.0074 0.0728 0.0046 0.0299 -0.0033 18 FE1 3d0 -0.0313 -0.0089 -0.0570 -0.0545 -0.0745 -0.0394 -0.4417 0.0057 -0.1035 0.0389 19 FE1 3d0 -1.4295 -0.3473 0.6254 0.3453 0.2847 0.2205 3.5770 -0.2019 3.2974 -0.6581 20 FE1 3d1+ 0.0074 0.0053 0.0095 -0.0129 -0.0359 -0.0189 0.0074 -0.0076 -0.0051 -0.0004 21 FE1 3d1+ -0.0509 -0.0509 -0.0286 0.0311 0.2268 0.0565 -0.0158 0.0497 0.0279 0.0164 22 FE1 3d1+ 0.3232 -0.6120 1.7132 -1.2643 -1.9083 0.0352 -0.1264 -0.4200 -0.2410 0.1755 23 FE1 3d2+ -0.0122 -0.0011 0.0302 -0.0108 -0.0692 -0.0261 0.0127 -0.0052 -0.0057 0.0027 24 FE1 3d2+ 0.0466 0.0187 -0.1568 0.0650 0.3897 0.1673 -0.0942 0.0260 0.0309 -0.0308 25 FE1 3d2+ 0.2052 0.0275 -0.0461 0.2411 -2.5871 -0.9048 0.7556 -0.2804 -0.1658 0.2604 26 FE1 4f0 -0.0267 -0.0159 0.0347 0.0439 0.0005 -0.0033 -0.0179 -0.0143 -0.0188 -0.0149 27 FE1 4f1+ 0.0003 0.0058 -0.0420 0.0328 0.0069 -0.0071 0.0105 0.0039 0.0035 0.0058 28 FE1 4f2+ -0.0123 0.0000 0.0599 -0.0446 0.0032 0.0068 -0.0134 -0.0023 -0.0039 0.0002 29 FE1 4f3+ -0.0540 -0.0258 0.0456 0.0535 -0.0024 0.0112 0.0205 0.0220 0.0141 -0.0036 30 FE2 1s 0.0344 -0.0024 0.0426 0.0477 -0.0013 0.0139 0.0051 0.0398 -0.0201 -0.0081 31 FE2 1s 0.2168 -0.0145 0.2708 0.3056 -0.0147 0.1012 0.0249 0.3594 -0.1757 0.0490 32 FE2 1s -0.3605 0.0345 -0.4898 -0.5659 -0.0096 -0.1603 -0.0863 -0.5512 0.3567 -0.0625 33 FE2 1s 0.9885 0.3228 -0.1039 0.0415 -0.3495 0.0286 -1.5625 0.7417 -1.4113 -0.2596 34 FE2 1s -3.7522 -0.6079 0.1670 -0.5667 2.8142 -3.3178 6.4624 -15.5810 0.6768 -0.6184 35 FE2 1s 0.1581 0.0423 0.0208 -0.0342 0.1590 -0.2064 0.1237 -0.7174 -0.7733 0.3522 36 FE2 2px -0.0041 0.0078 -0.0006 0.0033 -0.0032 0.0086 0.0015 -0.0028 0.0014 0.0004 37 FE2 2px 0.0837 -0.1755 0.0045 -0.0504 0.0348 -0.0438 -0.0118 0.0107 -0.0031 0.0010 38 FE2 2px -0.1706 0.3993 -0.0036 0.1099 -0.0824 0.0967 0.0262 -0.0278 0.0099 -0.0003 39 FE2 2px 0.6508 -1.7968 0.4829 -0.8667 0.5252 -0.2414 -0.3087 0.1400 -0.0986 -0.0041 40 FE2 2px 0.3132 -0.3792 0.0612 -0.1838 0.4699 0.1839 -0.1947 0.0483 0.0150 -0.0445 41 FE2 2pz 0.0000 0.0001 -0.0021 -0.0021 -0.0042 0.0032 -0.0089 0.0295 0.0332 0.0628 42 FE2 2pz 0.0279 -0.0140 0.0775 0.0817 0.0421 -0.0119 0.0677 -0.0913 -0.0855 -0.0395 43 FE2 2pz -0.0767 0.0395 -0.2160 -0.2366 -0.1056 0.0186 -0.1862 0.2129 0.2484 0.1465 44 FE2 2pz 1.2854 0.0808 0.7785 0.9514 0.6480 -0.2650 0.3066 -1.7318 -2.8062 -0.8385 45 FE2 2pz -0.3837 -0.0788 0.2663 0.1365 0.7918 -0.7436 1.6621 -3.3361 -1.2148 1.2764 46 FE2 3d0 -0.0196 -0.0102 0.0123 0.0120 -0.0057 0.0221 0.0193 0.0391 -0.0526 -0.0056 47 FE2 3d0 0.1904 0.0764 -0.0706 -0.0749 0.0466 -0.1343 -0.1178 -0.2609 0.2426 0.0405 48 FE2 3d0 0.2050 -0.2351 0.6048 0.7896 0.0091 1.0104 0.5010 2.0223 -4.3293 -0.4536 49 FE2 3d1+ 0.0177 -0.0146 -0.0041 -0.0011 -0.0126 0.0336 -0.0014 -0.0089 -0.0039 0.0034 50 FE2 3d1+ -0.0982 0.0408 0.0440 -0.0195 0.0952 -0.1470 -0.0086 0.0417 0.0180 -0.0224 51 FE2 3d1+ 0.7533 -1.8386 0.1778 -0.5490 -0.8327 1.1809 -0.1378 -0.4623 -0.0367 0.1098 52 FE2 3d2+ -0.0077 0.0255 0.0156 -0.0065 0.0160 -0.0738 0.0057 0.0261 -0.0058 -0.0038 53 FE2 3d2+ 0.0372 -0.1384 -0.0661 0.0211 -0.0854 0.4236 -0.0388 -0.1474 0.0341 0.0184 54 FE2 3d2+ -0.2347 -0.0105 0.2457 -0.2386 1.0161 -2.5852 0.1583 0.8770 -0.1686 -0.1461 55 FE2 4f0 0.0129 0.0110 -0.0324 -0.0401 -0.0004 -0.0002 -0.0008 0.0010 -0.0263 0.0117 56 FE2 4f1+ 0.0070 -0.0325 -0.0008 -0.0079 -0.0035 -0.0041 0.0000 -0.0006 -0.0021 0.0019 57 FE2 4f2+ 0.0117 -0.0559 -0.0119 -0.0044 0.0101 -0.0037 -0.0008 0.0027 0.0005 -0.0018 58 FE2 4f3+ 0.0092 -0.0107 0.0457 0.0535 0.0136 0.0051 0.0299 -0.0021 -0.0165 -0.0042 59 H1 1s 0.1124 -0.0043 -0.1575 -0.0596 -0.1570 -0.3921 -0.1542 -0.0495 0.0296 0.0388 60 H1 1s 0.2848 -0.2183 -0.1966 0.0776 0.2914 0.2735 -0.0851 0.0148 0.0588 0.3137 61 H23 1s 0.2989 0.1902 -0.1712 -0.2598 0.1005 0.1353 -0.6102 -0.2665 0.1622 -0.0888 62 H23 1s -0.0650 0.0806 0.3515 -0.1244 -0.0695 -0.2468 0.1271 0.1845 -0.1056 1.2309 63 O1 1s -0.0848 0.7570 0.1440 -0.9915 -0.0626 0.3986 -0.0983 -0.0392 -0.0448 -0.1182 64 O1 1s -0.1658 1.7999 0.4265 -2.3010 -0.1926 0.8079 -0.4550 -0.1998 -0.0688 -0.2370 65 O1 2px 0.0835 0.0210 -0.1204 -0.1185 -0.0362 -0.0949 -0.0830 -0.0216 0.0037 0.0399 66 O1 2px -0.4474 -0.2571 0.5452 0.7769 0.1924 0.4794 0.5192 0.1364 -0.0466 -0.2598 67 O1 2px -0.4942 0.3468 0.2641 -0.3383 -0.2128 0.2336 0.1130 -0.0666 -0.1554 -0.6768 68 O1 2pz -0.1132 0.1057 -0.1012 0.0461 -0.0257 -0.0410 0.0109 -0.0310 0.0603 0.0099 69 O1 2pz 0.5640 -0.4791 0.4958 -0.3307 0.1595 0.1137 -0.0786 0.1527 -0.2806 -0.0456 70 O1 2pz -1.4125 0.0691 -0.0273 -0.7030 2.1724 -1.9478 1.3543 -2.3953 2.7800 -0.1544 71 O1 3d0 -0.0143 -0.0181 0.0630 0.0710 0.0441 0.0545 0.0091 0.0141 0.0015 0.0040 72 O1 3d1+ -0.1059 0.0449 -0.0674 0.0746 -0.0380 0.0411 0.0193 0.0330 0.0457 -0.0010 73 O1 3d2+ 0.0037 -0.0111 -0.0173 -0.0004 0.0595 0.0972 0.0134 0.0152 0.0021 0.0279 74 O23 1s 0.4610 -0.2003 -1.7130 -0.9446 -0.1517 -0.3323 0.3072 0.1836 -0.0872 -0.2612 75 O23 1s 1.2172 -0.4903 -4.0039 -2.0711 -0.2988 -0.8820 0.2941 0.2195 -0.0704 -0.6230 76 O23 2px -0.1074 -0.0986 0.0280 0.1633 0.0065 -0.0768 0.1319 0.0693 -0.0170 -0.0545 77 O23 2px 0.5121 0.4974 -0.2948 -0.8941 -0.1412 0.0192 -0.6697 -0.3000 0.0931 0.3386 78 O23 2px -0.4667 0.7999 1.3031 -0.4226 -1.3305 -2.9498 0.4464 0.5755 -0.2900 0.9132 79 O23 2py -0.0731 -0.0510 0.1992 0.2220 -0.0063 0.0402 0.1696 0.0410 -0.0271 -0.0308 80 O23 2py 0.6516 0.2333 -1.3075 -1.2097 0.1106 -0.0979 -1.0337 -0.3109 0.1933 0.3206 81 O23 2py 0.5799 -0.2049 0.0421 0.3413 0.9469 1.7427 -0.7908 -0.3521 0.3237 1.7758 82 O23 2pz -0.3874 -0.2011 0.0283 -0.1383 -0.0254 0.0097 -0.0290 -0.1040 0.1114 0.0243 83 O23 2pz 1.4890 0.8914 -0.2462 0.5891 0.0748 -0.0263 0.1513 0.4148 -0.4994 -0.1023 84 O23 2pz -3.8999 -0.8646 -0.4224 -0.5837 -1.1472 -0.3309 3.5467 -7.0425 5.6991 0.3765 85 O23 3d2- -0.0469 0.1105 0.1409 -0.0777 -0.0866 -0.1216 0.0631 0.0451 -0.0298 0.0636 86 O23 3d1- 0.0631 0.1246 -0.0812 0.0737 0.0984 -0.0563 -0.0105 -0.0567 -0.0697 -0.0092 87 O23 3d0 0.0136 -0.0504 0.1329 0.1477 -0.0108 -0.0377 0.0378 0.0321 -0.0065 0.0209 88 O23 3d1+ 0.1008 -0.0532 0.0327 -0.0368 -0.1634 0.0847 0.0164 -0.1106 -0.0477 0.0175 89 O23 3d2+ -0.0751 0.1869 0.2105 -0.1071 -0.0651 -0.0778 -0.0306 -0.0092 -0.0150 -0.0293 90 N12 1s 0.0182 -0.0230 0.0632 0.0018 -0.0198 0.0495 -0.0631 0.1809 0.0890 -0.6161 91 N12 2px 0.0142 -0.0262 0.3970 -0.4706 0.4490 0.2236 -0.0047 0.0495 0.0332 0.0055 92 N12 2px -0.3979 0.0184 -0.0438 -0.0358 1.1963 0.3565 0.4166 -0.1653 0.3513 -0.1122 93 N12 2py 0.4061 0.0686 -0.1181 -0.0865 -0.2940 0.0140 0.2913 0.0370 0.0357 -0.1051 94 N12 2py 0.0705 -0.0277 0.0096 0.0524 -0.8524 -0.3065 1.2537 -0.6103 0.3555 0.2099 95 N12 2pz -0.3421 -0.0420 -0.0545 0.3114 0.0173 -0.0798 -0.5249 0.0514 -0.1936 -0.1640 96 N12 2pz -0.4678 0.0599 -0.5252 0.3796 0.4047 -0.3913 -0.8329 -0.5299 -0.3609 0.7381 97 N3 1s 0.0059 0.0122 -0.0329 0.0446 0.0057 -0.0092 -0.0042 0.0809 0.0440 -0.2625 98 N3 2px -0.0682 -0.1019 0.1265 0.1310 -0.2839 0.0796 -0.2173 0.0451 0.0282 -0.1753 99 N3 2px 0.1182 -0.0454 -0.0472 0.1330 -0.5141 -0.0042 -0.4215 0.1899 -0.2100 0.2946 100 N3 2pz 0.0061 -0.0218 -0.0264 0.1011 -0.1070 -0.0200 -0.0718 0.1111 -0.0069 -0.1922 101 N3 2pz -0.0437 -0.1713 0.3386 -0.2718 -0.4358 0.0967 -0.4808 -0.5626 -0.2655 0.5963 102 N45 1s -0.0441 0.0202 0.0167 0.0452 0.0413 0.0073 0.0771 -0.2045 -0.1011 -0.4893 103 N45 2px -0.1510 0.5941 -0.0933 0.0149 -0.2006 0.4049 0.0143 -0.0899 -0.0691 0.0123 104 N45 2px 0.1450 0.0311 -0.0333 0.0262 -0.4654 1.0980 -0.0905 0.2995 -0.3856 0.0349 105 N45 2py -0.3400 -0.0897 -0.1939 -0.1890 0.1403 -0.1536 0.0297 0.1648 -0.0547 -0.0806 106 N45 2py -0.3337 -0.0844 0.0315 -0.0069 0.3167 -0.5974 0.0211 1.1987 -0.8259 0.0781 107 N45 2pz -0.3684 0.2175 -0.2589 -0.1799 0.0045 0.0478 0.0045 0.3616 -0.2681 0.1218 108 N45 2pz -0.8836 0.3472 -0.1117 0.0192 0.3104 0.0351 0.4987 -0.0924 -0.6907 -0.6254 109 N6 1s 0.0057 -0.0421 0.0223 -0.0021 0.0140 -0.0385 0.0331 -0.1061 -0.0440 -0.2751 110 N6 2px 0.1188 0.2770 0.0791 0.1783 0.1162 -0.0202 -0.0398 -0.0102 0.0689 0.0078 111 N6 2px 0.0895 0.0460 0.0036 -0.0490 0.2708 -0.5266 0.0261 -0.4047 0.3815 -0.0294 112 N6 2pz -0.1447 -0.2747 -0.0771 -0.1927 -0.1507 0.1226 0.0162 0.0862 -0.1521 0.1033 113 N6 2pz -0.2235 -0.6196 -0.0137 -0.1799 -0.2897 0.3128 0.2711 -0.1482 -0.3639 -0.3243 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 0.0004 -0.0001 0.0070 -0.0106 0.0027 -0.0048 0.0012 0.0041 0.0140 2 FE1 1s -0.0367 -0.0240 0.0386 -0.1423 0.0123 0.0021 0.0281 -0.0154 -0.0393 -0.0513 3 FE1 1s 0.0681 0.0450 -0.0745 0.2687 -0.0155 -0.0132 -0.0717 0.0383 0.0889 0.1272 4 FE1 1s -0.2049 -0.0814 0.1912 -0.5277 -0.6007 0.2345 0.5891 -0.1952 -0.9749 -0.5316 5 FE1 1s 1.2038 0.2857 -1.3092 5.8660 0.7420 1.4927 0.8363 -0.9247 4.5680 1.2133 6 FE1 1s 0.0013 -0.0941 0.0341 0.0363 0.4547 0.0419 0.0306 -0.1388 0.2760 -0.0844 7 FE1 2px 0.0221 0.0153 0.0222 -0.0043 0.0055 0.0497 -0.0168 -0.0331 0.0039 0.0927 8 FE1 2px 0.0003 -0.0047 -0.0132 0.0000 -0.0017 0.0008 -0.0015 -0.0033 0.0018 0.0223 9 FE1 2px 0.0175 0.0225 0.0634 -0.0044 0.0125 0.0581 -0.0248 -0.0359 -0.0043 0.0620 10 FE1 2px 0.2171 -0.1831 -0.6582 0.0031 -0.1179 0.0058 0.1402 0.2147 0.0668 -0.3021 11 FE1 2px -0.5041 -0.1103 0.2452 0.0824 0.0404 -0.2468 0.0059 0.0751 -0.1392 -0.0969 12 FE1 2pz 0.0074 0.0002 -0.0015 0.0299 -0.0577 0.0195 0.0031 -0.0097 0.0433 -0.0028 13 FE1 2pz -0.0040 0.0065 -0.0005 0.0047 -0.0006 -0.0077 -0.0128 0.0011 0.0095 0.0024 14 FE1 2pz 0.0192 -0.0186 -0.0023 0.0170 -0.0639 0.0489 0.0488 -0.0167 0.0282 -0.0109 15 FE1 2pz -0.2311 0.2582 0.1158 -0.1976 0.6248 -0.3991 -0.5136 0.0671 0.2047 -0.1280 16 FE1 2pz -0.0218 0.2253 0.0702 -0.5678 -1.0999 -0.4024 -0.6434 0.5490 -0.7097 0.2582 17 FE1 3d0 0.0005 0.0013 -0.0044 0.0097 -0.0045 -0.0027 0.0018 0.0021 -0.0062 0.0014 18 FE1 3d0 0.0015 -0.0014 0.0205 -0.0389 0.0231 0.0409 0.0204 -0.0249 0.0587 -0.0236 19 FE1 3d0 -0.1567 -0.4348 0.0347 -0.5338 -0.2895 -1.0973 -1.0067 0.5675 -1.7054 0.5479 20 FE1 3d1+ -0.0210 -0.0055 0.0093 0.0013 0.0019 0.0014 -0.0044 0.0033 -0.0019 -0.0060 21 FE1 3d1+ 0.1466 0.0322 -0.0510 -0.0051 -0.0160 0.0005 0.0534 -0.0534 0.0266 0.0691 22 FE1 3d1+ -0.2616 -0.3564 0.4304 0.0550 0.1650 0.3913 0.0387 0.9739 0.0167 0.5111 23 FE1 3d2+ 0.0149 0.0110 0.0003 -0.0064 0.0027 0.0077 0.0009 -0.0008 0.0015 0.0076 24 FE1 3d2+ -0.1070 -0.0478 0.0098 0.0315 -0.0120 -0.0437 -0.0442 -0.0238 -0.0245 -0.0774 25 FE1 3d2+ 0.3416 -0.0638 -0.2812 -0.0778 0.0883 -0.1995 0.6445 1.3039 0.1745 0.2573 26 FE1 4f0 0.0022 0.0016 -0.0004 0.0044 -0.0082 0.0075 0.0054 -0.0014 0.0050 0.0010 27 FE1 4f1+ 0.0154 -0.0112 -0.0178 0.0028 -0.0024 -0.0020 0.0061 0.0095 0.0020 0.0079 28 FE1 4f2+ -0.0007 -0.0090 0.0064 0.0027 0.0010 0.0029 -0.0076 0.0051 -0.0030 -0.0029 29 FE1 4f3+ 0.0008 -0.0034 -0.0011 0.0010 0.0016 -0.0025 -0.0032 0.0031 -0.0038 0.0046 30 FE2 1s 0.0016 0.0017 -0.0001 0.0014 -0.0197 0.0010 -0.0061 0.0059 0.0009 0.0026 31 FE2 1s -0.0007 0.0056 -0.0241 0.0872 0.0463 0.0225 0.0491 -0.0215 0.0037 -0.0025 32 FE2 1s 0.0001 -0.0128 0.0477 -0.1723 -0.0849 -0.0543 -0.1161 0.0492 0.0040 0.0115 33 FE2 1s 0.1125 0.1596 -0.1384 0.7486 -0.3166 0.8215 1.0372 -0.4290 0.6154 -0.2816 34 FE2 1s -0.8839 -0.1077 1.0848 -5.0221 -2.5795 -1.3726 -1.1237 1.2418 -4.0946 -0.5410 35 FE2 1s -0.1168 0.0607 0.0269 -0.3227 0.1359 -0.1528 -0.0295 0.0862 -0.4103 -0.0707 36 FE2 2px 0.0196 0.0248 0.0044 -0.0107 0.0064 0.0308 -0.0207 0.0127 0.0008 -0.0441 37 FE2 2px 0.0001 -0.0094 0.0081 0.0036 0.0000 0.0037 -0.0056 0.0013 0.0008 -0.0137 38 FE2 2px 0.0214 0.0452 -0.0243 -0.0213 0.0074 0.0306 -0.0136 0.0141 -0.0028 -0.0232 39 FE2 2px -0.0166 -0.3215 0.3259 0.1664 -0.0312 0.0442 -0.1895 -0.0937 -0.0517 0.0907 40 FE2 2px -0.1542 0.1692 -0.2922 -0.0892 0.0331 0.1225 -0.0038 -0.2015 0.1317 0.0305 41 FE2 2pz -0.0046 -0.0053 0.0041 -0.0175 0.0710 -0.0085 -0.0032 -0.0175 0.0438 -0.0208 42 FE2 2pz 0.0006 0.0027 -0.0022 0.0068 0.0094 0.0050 0.0094 -0.0049 0.0030 -0.0088 43 FE2 2pz -0.0045 -0.0131 0.0113 -0.0376 0.0578 -0.0255 -0.0359 -0.0073 0.0559 -0.0014 44 FE2 2pz 0.0333 0.2448 -0.0442 0.2932 -0.5735 0.4128 0.4218 -0.0277 0.0900 -0.0959 45 FE2 2pz -0.4183 0.0259 0.2414 -1.3582 0.3228 -0.2034 0.3345 0.0523 -1.4336 -0.5470 46 FE2 3d0 -0.0015 -0.0002 0.0015 -0.0052 -0.0095 0.0024 0.0009 -0.0005 0.0063 -0.0011 47 FE2 3d0 0.0023 0.0034 -0.0057 0.0170 0.0409 -0.0139 0.0009 0.0027 -0.0813 -0.0011 48 FE2 3d0 0.1403 0.2719 -0.0971 0.6892 0.0739 0.2244 -0.2014 -0.1136 2.5641 0.1472 49 FE2 3d1+ 0.0159 -0.0015 0.0151 0.0019 0.0008 -0.0007 0.0015 0.0047 0.0018 -0.0004 50 FE2 3d1+ -0.1029 -0.0085 -0.0840 -0.0054 -0.0096 -0.0042 -0.0196 -0.0609 -0.0135 -0.0078 51 FE2 3d1+ 0.0259 0.2401 0.6965 -0.0741 0.2213 0.4475 0.0295 0.8787 -0.0331 0.5178 52 FE2 3d2+ 0.0122 0.0079 0.0111 0.0025 -0.0009 -0.0011 -0.0018 -0.0003 0.0017 -0.0056 53 FE2 3d2+ -0.0791 -0.0342 -0.0588 -0.0190 0.0099 0.0296 -0.0051 0.0163 -0.0137 0.0394 54 FE2 3d2+ 0.2555 -0.2795 0.1245 0.2916 -0.2597 -0.8777 0.2801 -1.0114 0.1508 -0.3370 55 FE2 4f0 -0.0012 0.0014 -0.0010 0.0001 0.0049 -0.0012 -0.0006 -0.0003 0.0025 -0.0001 56 FE2 4f1+ 0.0067 -0.0138 0.0036 0.0056 -0.0020 -0.0062 -0.0020 -0.0060 -0.0003 -0.0043 57 FE2 4f2+ -0.0060 0.0080 0.0103 -0.0004 0.0020 0.0001 0.0035 0.0065 0.0001 0.0011 58 FE2 4f3+ -0.0002 -0.0002 0.0004 -0.0017 0.0009 -0.0027 -0.0043 0.0006 0.0074 0.0010 59 H1 1s 0.4285 -0.0413 -0.0316 0.0651 -0.1374 0.3006 -0.1112 -0.0657 -0.0618 -0.0853 60 H1 1s -1.7670 0.2438 0.1826 -0.3302 0.7529 -1.5816 0.7206 0.3095 0.3325 0.5155 61 H23 1s -0.3859 0.0768 -0.0045 0.0938 -0.2530 -0.0373 0.4596 -0.0196 0.0649 0.0501 62 H23 1s 1.5637 -0.2936 0.0277 -0.5366 1.3962 0.3457 -2.4187 0.0596 -0.5052 -0.3826 63 O1 1s -0.0032 -0.0088 0.0070 0.0011 0.0013 0.1065 -0.2830 0.0038 0.0463 0.0805 64 O1 1s 0.2182 -0.0748 -0.0043 0.0375 -0.0782 0.5694 -0.8684 -0.0676 0.0317 0.1420 65 O1 2px 0.0363 -0.0026 0.0047 -0.0012 0.0084 -0.0169 -0.0064 0.0048 0.0093 0.0125 66 O1 2px -0.0554 -0.0314 -0.0475 0.0405 -0.1284 0.1944 -0.0075 -0.0450 -0.0770 -0.1208 67 O1 2px 1.9368 -0.3108 -0.1681 0.3689 -0.8571 1.7232 -1.1325 -0.2322 -0.2568 -0.3794 68 O1 2pz 0.0130 0.0026 -0.0153 -0.0204 -0.0019 0.0062 0.0028 0.0259 0.0098 -0.0310 69 O1 2pz -0.0597 -0.0172 0.0992 0.1459 0.0221 -0.0384 -0.0307 -0.1630 -0.1236 0.2511 70 O1 2pz -0.0702 -0.2596 0.2986 -1.2151 -0.4942 -0.6520 -0.5542 -0.2116 -1.3568 -1.0068 71 O1 3d0 0.0165 0.0337 0.0171 -0.0128 0.0104 0.0338 -0.0196 -0.0100 -0.0063 0.0025 72 O1 3d1+ -0.0098 -0.0050 0.0023 -0.0004 0.0015 -0.0101 0.0028 -0.0071 0.0034 -0.0053 73 O1 3d2+ 0.0014 0.0198 0.0089 -0.0125 0.0237 -0.0047 -0.0051 0.0000 0.0009 0.0034 74 O23 1s 0.0162 0.0116 -0.0182 0.0715 -0.0692 -0.3604 -0.1018 0.1213 0.2281 0.0886 75 O23 1s -0.1561 0.0992 -0.0441 0.2425 -0.3574 -0.9858 0.1947 0.3060 0.6348 0.2602 76 O23 2px -0.0222 0.0295 0.0122 0.0008 -0.0105 -0.0066 0.0237 -0.0023 -0.0001 -0.0075 77 O23 2px 0.1313 -0.1953 -0.0804 -0.0044 0.1218 -0.0179 -0.2137 0.0261 -0.0134 0.0114 78 O23 2px 1.3132 -0.0583 0.1086 -0.2878 0.6755 0.0314 -0.7647 0.1381 -0.2692 -0.4334 79 O23 2py 0.0573 -0.0356 -0.0084 0.0086 -0.0138 0.0177 0.0361 -0.0041 -0.0082 0.0033 80 O23 2py -0.1678 0.1583 0.0458 -0.0925 0.2079 -0.0723 -0.3677 0.0242 -0.0031 -0.0563 81 O23 2py 1.1522 -0.3522 0.0098 -0.6031 1.4430 0.9158 -2.1099 -0.1932 -0.8575 -0.4533 82 O23 2pz -0.0140 -0.0116 0.0311 -0.0387 -0.0004 0.0114 0.0077 -0.0295 0.0143 0.0168 83 O23 2pz 0.0736 0.0660 -0.2191 0.2620 0.0244 -0.0792 -0.0354 0.2191 -0.1840 -0.1063 84 O23 2pz -0.6338 -0.5559 0.6212 -2.9392 -0.5512 -0.7590 -0.4041 1.0166 -2.9894 0.6129 85 O23 3d2- 0.0060 -0.0382 -0.0088 -0.0078 0.0382 -0.0159 -0.0205 0.0035 -0.0034 -0.0035 86 O23 3d1- -0.0141 0.0034 0.0033 0.0070 -0.0112 -0.0299 -0.0067 -0.0338 -0.0173 -0.0154 87 O23 3d0 -0.0192 -0.0395 -0.0163 0.0067 0.0026 -0.0311 0.0275 0.0075 0.0036 -0.0026 88 O23 3d1+ -0.0021 0.0056 -0.0004 -0.0139 0.0097 0.0247 0.0107 0.0602 -0.0017 0.0251 89 O23 3d2+ 0.0299 -0.0199 -0.0043 0.0132 -0.0265 0.0137 0.0023 0.0003 0.0031 0.0052 90 N12 1s 0.5599 0.0336 -0.2057 -1.0028 0.1777 -0.1731 0.4392 -0.1142 -0.0194 -0.0929 91 N12 2px 0.1034 -0.2201 -0.1481 0.0498 -0.0532 -0.0758 0.1850 0.4657 0.1009 -0.4997 92 N12 2px -0.2052 0.4150 0.2065 -0.2969 0.0578 -0.0829 -0.5094 -1.3392 -0.4466 1.0687 93 N12 2py -0.0636 0.2708 0.1434 -0.1950 0.0170 0.1543 0.1145 -0.4434 0.0807 -0.1117 94 N12 2py 0.2079 -0.5369 -0.2824 -0.0524 0.0518 -0.5188 -0.2837 1.3746 -0.5156 0.3206 95 N12 2pz 0.1352 -0.2023 -0.1198 -0.0952 0.1248 -0.2628 -0.2358 0.2436 -0.1838 0.4566 96 N12 2pz -0.1114 0.4312 0.1971 -0.2414 -0.0326 0.7845 0.9146 -0.8937 0.6643 -1.4300 97 N3 1s -0.4012 -0.6771 0.3739 -0.1878 0.0422 0.4112 -0.0311 0.0644 0.0064 -0.0204 98 N3 2px -0.1616 0.1686 0.0863 0.0227 -0.0003 -0.2441 -0.2470 -0.0228 -0.1435 -0.2930 99 N3 2px 0.4342 -0.2081 -0.2933 0.1152 -0.0323 0.6439 0.7180 0.1368 0.5624 0.6408 100 N3 2pz -0.1203 -0.0404 0.1028 -0.0090 0.0021 -0.0599 -0.1646 -0.0072 -0.0588 -0.1230 101 N3 2pz -0.0243 -0.0800 0.0518 -0.1773 0.1609 0.3957 0.5465 0.0836 0.2198 0.1529 102 N45 1s 0.4306 0.0651 0.5595 0.6860 0.7715 -0.0204 0.4200 0.0133 -0.1107 0.0092 103 N45 2px 0.0605 -0.3060 -0.1134 0.1372 -0.0596 -0.2368 0.1552 -0.4013 -0.1814 0.1277 104 N45 2px -0.0946 0.5995 0.3630 -0.1394 0.3091 0.6701 -0.2999 1.1988 0.6474 -0.1603 105 N45 2py -0.0719 0.3363 0.1371 0.0000 0.1468 0.2544 0.1390 0.2913 -0.3025 0.0244 106 N45 2py 0.2732 -0.5876 -0.2039 0.3484 -0.1513 -0.6474 -0.2060 -0.9615 1.1558 -0.1310 107 N45 2pz -0.1676 0.2055 -0.0736 -0.0914 -0.1759 0.2027 0.2251 0.0888 -0.5273 0.0904 108 N45 2pz 0.2384 -0.2825 -0.0219 0.0655 -0.0451 -0.4715 -0.7375 -0.2581 1.8698 -0.1672 109 N6 1s -0.3254 -0.0566 -0.7659 0.1646 0.3671 0.2492 -0.0468 -0.1525 -0.0478 -0.0669 110 N6 2px -0.0203 0.1377 0.1155 -0.0788 -0.0159 -0.0022 -0.0358 0.0746 0.1447 0.1348 111 N6 2px 0.1056 -0.2754 0.0019 0.0575 -0.1105 -0.1382 0.1007 -0.1622 -0.5892 -0.3261 112 N6 2pz 0.1125 -0.1917 0.0423 0.0751 -0.1392 -0.0654 0.1063 -0.1051 -0.2365 -0.1632 113 N6 2pz -0.0964 0.3351 0.1539 -0.1641 0.1214 0.1457 -0.3474 0.4225 0.8575 0.4922 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0026 0.0462 -0.0066 0.0025 -0.0058 -0.0132 0.0027 0.0245 -0.1648 0.8572 2 FE1 1s 0.0011 -0.0521 -0.0067 -0.0066 -0.0395 -0.0044 0.0144 0.0189 -0.1573 0.8743 3 FE1 1s 0.0000 0.1657 0.0044 0.0171 0.0741 -0.0072 -0.0173 -0.0049 0.0911 -0.5416 4 FE1 1s -0.2255 -1.4790 -0.0225 -0.0966 -0.2517 0.0526 -0.0204 -0.1506 0.3328 0.4574 5 FE1 1s -0.2006 0.1886 1.0017 0.2708 -1.1956 -0.1856 -0.5219 1.4390 -8.3547 0.2686 6 FE1 1s 0.0516 0.0599 0.1444 0.0479 -0.0676 -0.0018 -0.1485 0.1212 -0.8367 0.0717 7 FE1 2px -0.0036 0.0149 -0.3412 0.1471 -0.1044 1.1175 -0.3488 0.1618 0.0263 0.0018 8 FE1 2px 0.0042 0.0069 -0.2289 0.0994 -0.0711 0.7702 -0.2412 0.1239 0.0209 0.0013 9 FE1 2px -0.0192 -0.0006 0.1304 -0.0548 0.0408 -0.4605 0.1454 -0.1017 -0.0171 -0.0008 10 FE1 2px 0.1595 0.1291 0.6108 -0.0214 -0.0359 0.5322 -0.2297 0.2816 0.1087 -0.0036 11 FE1 2px -0.0865 -0.4167 -1.1433 0.6055 0.0866 -0.6676 0.2622 3.2410 0.2772 -0.0489 12 FE1 2pz -0.0004 -0.0242 -0.0272 0.2131 1.1340 -0.0641 -0.4508 -0.0637 0.0708 -0.0089 13 FE1 2pz 0.0005 -0.0057 -0.0191 0.1466 0.7848 -0.0450 -0.3160 -0.0474 0.0565 -0.0138 14 FE1 2pz -0.0024 -0.0187 0.0126 -0.0887 -0.4827 0.0268 0.1949 0.0356 -0.0510 0.0258 15 FE1 2pz 0.1434 0.3049 0.0171 0.1441 0.7592 0.0764 -0.0005 -0.0720 0.1950 -0.0386 16 FE1 2pz 0.0537 0.8828 -0.4982 -0.1661 0.1738 -0.0265 0.4046 -0.4830 3.8991 -0.2345 17 FE1 3d0 -0.0018 -0.0033 0.0011 0.0008 0.0043 0.0010 -0.0002 -0.0009 0.0005 0.0016 18 FE1 3d0 0.0206 0.0557 -0.0098 -0.0062 -0.0328 -0.0177 -0.0287 0.0115 -0.0092 -0.0256 19 FE1 3d0 -0.4073 -1.1509 0.0034 -0.0846 -0.2002 0.0886 0.0902 -0.2493 0.2190 0.0466 20 FE1 3d1+ 0.0024 -0.0033 -0.0037 -0.0027 0.0010 -0.0015 0.0008 0.0040 0.0003 0.0001 21 FE1 3d1+ -0.0341 0.0370 0.0060 0.0210 -0.0069 0.0078 -0.0038 -0.0276 -0.0049 -0.0011 22 FE1 3d1+ 0.3378 -0.0868 0.0674 -0.0257 0.0004 -0.0663 0.0258 -0.6171 -0.0643 0.0084 23 FE1 3d2+ 0.0033 0.0016 -0.0006 -0.0009 0.0002 0.0006 -0.0001 -0.0037 -0.0012 0.0000 24 FE1 3d2+ -0.0239 -0.0180 0.0120 -0.0039 -0.0006 -0.0019 0.0002 0.0130 0.0091 0.0006 25 FE1 3d2+ 0.4738 -0.1380 -0.4398 0.1671 0.0436 -0.0917 0.0484 0.8040 -0.0049 -0.0123 26 FE1 4f0 -0.0004 -0.0013 0.0001 0.0012 0.0050 0.0008 0.0038 0.0005 0.0019 0.0051 27 FE1 4f1+ -0.0011 0.0015 0.0038 -0.0024 0.0002 0.0006 -0.0002 0.0000 -0.0003 -0.0001 28 FE1 4f2+ 0.0009 -0.0032 -0.0006 0.0024 -0.0001 -0.0022 0.0008 0.0034 0.0005 0.0000 29 FE1 4f3+ -0.0008 0.0019 -0.0009 -0.0006 -0.0031 -0.0003 0.0016 0.0001 0.0020 0.0025 30 FE2 1s 0.0059 0.0444 -0.0104 0.0018 0.0096 -0.0030 0.0107 0.0165 0.1320 1.4890 31 FE2 1s -0.0159 -0.0375 0.0028 0.0063 0.0212 0.0131 0.0435 0.0128 0.1241 1.5371 32 FE2 1s 0.0399 0.1279 -0.0185 -0.0113 -0.0376 -0.0300 -0.0707 -0.0024 -0.0708 -0.9735 33 FE2 1s -0.1746 -1.1726 0.1483 0.0694 0.1617 0.1000 0.1272 0.0487 -0.3416 0.8922 34 FE2 1s -0.0292 -0.4953 -1.0132 -0.2858 1.0349 0.2381 0.9256 -1.3641 8.6965 -0.7368 35 FE2 1s 0.0348 0.1272 -0.0875 -0.0440 0.1061 0.0072 0.0272 -0.1952 0.5394 -0.0125 36 FE2 2px -0.0866 0.0151 -0.1180 1.1644 -0.2370 -0.1586 0.0267 -0.3099 0.0000 0.0016 37 FE2 2px -0.0245 0.0042 -0.0846 0.7958 -0.1629 -0.1126 0.0200 -0.2323 -0.0005 0.0014 38 FE2 2px -0.0569 0.0108 0.0628 -0.4640 0.0968 0.0768 -0.0164 0.1754 0.0020 -0.0014 39 FE2 2px 0.5240 -0.0743 0.5152 0.3154 -0.1051 -0.0535 -0.0287 -0.6275 0.0321 0.0108 40 FE2 2px -0.1439 0.0073 -2.4633 -0.8070 0.1003 -0.2634 0.3224 -2.3832 -0.5329 0.0271 41 FE2 2pz 0.0170 0.0160 0.0825 0.1207 0.4322 0.3905 1.0875 -0.0148 0.0624 0.0051 42 FE2 2pz 0.0056 0.0003 0.0561 0.0829 0.2973 0.2719 0.7589 -0.0113 0.0516 0.0157 43 FE2 2pz 0.0079 0.0237 -0.0330 -0.0502 -0.1839 -0.1696 -0.4735 0.0103 -0.0504 -0.0418 44 FE2 2pz -0.0229 -0.2791 0.0603 0.1196 0.5202 0.2256 0.5544 -0.0264 0.1954 0.2558 45 FE2 2pz -0.0935 -0.7323 -0.3712 -0.1735 0.2969 0.0124 0.0530 -0.6650 3.9768 -0.0567 46 FE2 3d0 0.0000 -0.0025 -0.0007 -0.0006 -0.0026 -0.0015 -0.0028 0.0006 -0.0013 -0.0034 47 FE2 3d0 0.0022 0.0409 -0.0028 0.0083 0.0440 0.0050 0.0031 -0.0038 0.0046 0.0045 48 FE2 3d0 0.0057 -0.6177 0.1795 0.0497 0.0383 0.0594 0.1757 0.0690 -0.0256 0.2195 49 FE2 3d1+ -0.0043 0.0004 0.0016 0.0013 -0.0003 0.0033 -0.0012 0.0012 0.0001 0.0001 50 FE2 3d1+ 0.0333 -0.0020 -0.0001 -0.0174 0.0028 -0.0203 0.0074 -0.0209 -0.0003 0.0000 51 FE2 3d1+ 0.3490 -0.2003 -0.4988 -0.0326 0.0182 -0.1913 0.1083 -0.5196 -0.0914 0.0064 52 FE2 3d2+ -0.0018 0.0004 0.0029 0.0015 -0.0004 0.0000 -0.0002 0.0028 -0.0003 0.0000 53 FE2 3d2+ 0.0127 -0.0085 -0.0106 -0.0127 0.0038 -0.0052 0.0026 -0.0117 0.0028 0.0002 54 FE2 3d2+ 0.1630 0.1205 -0.5980 -0.0878 -0.0233 -0.0620 0.0719 -0.6469 -0.1437 0.0072 55 FE2 4f0 0.0012 0.0022 0.0003 0.0009 0.0045 0.0000 -0.0010 -0.0005 0.0021 -0.0032 56 FE2 4f1+ -0.0019 0.0002 0.0027 0.0007 -0.0002 -0.0015 0.0004 -0.0015 0.0003 0.0000 57 FE2 4f2+ 0.0021 -0.0013 0.0011 0.0022 -0.0003 -0.0020 0.0004 0.0020 0.0009 0.0000 58 FE2 4f3+ 0.0009 0.0012 0.0003 0.0004 0.0009 0.0010 0.0030 0.0004 -0.0019 0.0035 59 H1 1s 0.1038 -0.2547 0.0657 0.0209 -0.0199 0.0313 0.0042 -0.0105 0.0117 0.0032 60 H1 1s -0.6099 1.5949 -1.1164 0.0126 0.1256 -0.2629 0.0163 0.2328 -0.1502 -0.1529 61 H23 1s -0.2351 -0.3917 -0.0209 -0.0281 -0.0159 0.0032 0.0416 -0.0216 0.0097 0.0056 62 H23 1s 1.4482 2.6338 0.8156 0.0374 0.1180 0.0071 -0.3722 -0.0100 -0.0034 -0.2867 63 O1 1s -0.1355 -0.0672 0.2111 -0.0184 -0.0042 0.0294 -0.0276 -0.0381 0.0187 -0.0484 64 O1 1s -0.3284 -0.3693 0.7641 -0.0903 0.0060 0.0716 -0.1155 -0.1356 0.0763 -0.1329 65 O1 2px -0.0088 0.0249 -0.0127 0.0225 -0.0069 0.0150 -0.0013 0.0022 -0.0012 -0.0147 66 O1 2px 0.1026 -0.3151 0.1396 -0.0680 -0.0178 0.0026 0.0555 -0.0312 0.0225 0.1487 67 O1 2px 0.5755 -1.5045 2.9768 0.0710 -0.2440 0.7403 -0.2559 -0.6653 0.3435 0.2129 68 O1 2pz -0.0108 0.0024 0.0072 0.0020 0.0049 0.0030 -0.0003 0.0069 -0.0012 -0.0028 69 O1 2pz 0.0816 -0.0230 -0.0213 0.0429 0.0127 -0.0604 0.0381 -0.0665 0.0376 0.0271 70 O1 2pz -0.4612 -0.0427 -0.3641 -0.3410 0.0752 0.1202 0.0729 -1.7089 0.2649 -0.0767 71 O1 3d0 -0.0096 -0.0091 -0.0011 -0.0006 -0.0044 0.0017 0.0093 0.0028 0.0001 0.0020 72 O1 3d1+ -0.0001 -0.0017 0.0056 0.0050 -0.0042 -0.0043 -0.0033 0.0277 0.0005 -0.0063 73 O1 3d2+ 0.0037 0.0243 0.0015 0.0040 -0.0007 0.0032 -0.0041 -0.0009 -0.0010 -0.0094 74 O23 1s 0.0755 -0.2017 -0.1806 0.0148 -0.0050 -0.0228 0.0108 -0.0001 -0.0157 -0.0983 75 O23 1s 0.0679 -0.8452 -0.6625 0.0835 0.0061 -0.0653 -0.0200 0.0039 -0.0314 -0.2734 76 O23 2px 0.0052 -0.0198 0.0140 0.0126 -0.0027 0.0141 -0.0091 -0.0087 -0.0005 0.0149 77 O23 2px 0.0321 0.2483 -0.1398 -0.0477 0.0477 -0.1013 -0.0216 0.0642 -0.0051 -0.1487 78 O23 2px 1.5317 1.6663 2.7224 0.1526 -0.0383 0.5885 -0.6146 -0.5894 0.0595 -0.1772 79 O23 2py -0.0277 -0.0299 -0.0200 0.0193 0.0006 0.0090 -0.0086 0.0045 -0.0031 0.0253 80 O23 2py 0.2862 0.4294 0.1719 -0.0354 0.0418 -0.0323 -0.1121 -0.0342 0.0199 -0.2538 81 O23 2py 0.8474 2.5058 1.5158 0.0633 0.1108 0.1828 -0.5464 -0.1702 0.0304 -0.3276 82 O23 2pz 0.0233 -0.0022 -0.0082 0.0016 0.0098 -0.0016 0.0037 -0.0045 -0.0020 -0.0054 83 O23 2pz -0.1763 0.0301 0.0237 -0.0368 0.0447 0.0804 0.0077 0.0306 0.0695 0.0538 84 O23 2pz 0.4134 -0.7290 0.0420 0.2503 0.2490 0.0500 0.0752 1.2009 1.1499 -0.2206 85 O23 3d2- 0.0075 0.0437 0.0185 -0.0071 0.0036 -0.0052 -0.0042 0.0005 -0.0033 -0.0161 86 O23 3d1- -0.0053 -0.0038 0.0084 0.0004 0.0077 0.0089 0.0031 0.0165 0.0086 0.0105 87 O23 3d0 0.0060 -0.0134 0.0068 -0.0013 -0.0093 0.0072 0.0161 -0.0045 0.0007 0.0043 88 O23 3d1+ 0.0092 -0.0072 0.0008 0.0149 0.0054 -0.0135 0.0076 0.0192 0.0041 0.0058 89 O23 3d2+ -0.0087 -0.0145 0.0408 -0.0050 0.0000 0.0048 -0.0011 -0.0058 -0.0002 0.0094 90 N12 1s -0.0312 -0.0481 -0.0489 0.0067 -0.0360 -0.0344 0.0244 0.1430 0.1570 -0.0042 91 N12 2px 0.2624 -0.0155 -0.1192 0.0297 0.0015 0.0022 -0.0009 0.1183 0.0106 0.0000 92 N12 2px -0.7443 -0.0040 0.6162 -0.1319 0.0280 0.1031 -0.0451 -0.6498 -0.0186 0.0330 93 N12 2py -0.0245 0.0959 0.0239 -0.0044 0.0052 -0.0036 -0.0115 0.0191 0.0185 0.0022 94 N12 2py 0.1307 -0.4645 -0.0617 0.0166 0.0793 0.1052 0.0110 -0.1567 -0.0580 0.0456 95 N12 2pz -0.1603 -0.1091 -0.0238 0.0084 0.0158 -0.0160 0.0183 0.0067 0.0967 0.0015 96 N12 2pz 0.4357 0.4277 0.2211 -0.0362 0.0446 0.1480 -0.1622 -0.1477 -0.5552 0.0291 97 N3 1s 0.0466 0.0240 0.0189 -0.0314 -0.0342 0.0268 0.0012 -0.1577 0.0842 -0.0020 98 N3 2px 0.0626 -0.1312 -0.0284 0.0025 -0.0143 0.0282 -0.0002 0.0303 0.0065 0.0005 99 N3 2px -0.0421 0.4663 0.2190 -0.0462 -0.0440 0.0248 -0.0463 -0.2539 -0.0190 -0.0314 100 N3 2pz 0.0451 -0.0193 0.0132 -0.0168 -0.0083 0.0204 -0.0016 -0.0695 0.0561 0.0003 101 N3 2pz 0.0191 0.0137 -0.1573 0.1093 0.0753 -0.1560 0.0104 0.4036 -0.2776 0.0097 102 N45 1s 0.0365 -0.0808 -0.0793 -0.0324 0.0280 -0.0004 0.0433 -0.1024 -0.1837 0.0154 103 N45 2px 0.5080 -0.0374 -0.1455 0.0121 -0.0056 -0.0240 0.0121 -0.0996 -0.0312 0.0031 104 N45 2px -1.1179 -0.0114 0.7541 0.0162 -0.0303 0.0930 -0.1150 0.4366 0.1688 0.0473 105 N45 2py -0.0200 0.0259 0.0142 -0.0004 0.0107 -0.0063 -0.0055 0.0040 -0.0338 0.0033 106 N45 2py 0.0943 -0.1407 0.0805 0.0683 -0.1202 -0.0037 -0.0639 0.0251 0.1471 0.0884 107 N45 2pz 0.2803 0.0090 0.0116 0.0200 0.0181 -0.0018 0.0163 0.0081 0.0789 -0.0041 108 N45 2pz -0.6350 -0.0730 -0.1559 -0.1190 -0.0121 0.0432 0.0738 -0.0871 -0.5072 -0.0249 109 N6 1s -0.0246 -0.0318 0.1314 0.0548 0.0018 0.0303 -0.0060 0.1200 -0.0590 0.0061 110 N6 2px 0.2365 -0.0752 -0.0592 0.0035 -0.0038 -0.0188 0.0151 -0.0435 0.0136 -0.0017 111 N6 2px -0.4713 0.2492 0.3955 0.0883 0.0277 0.0958 -0.0359 0.2045 -0.0177 -0.0524 112 N6 2pz -0.3129 0.1002 -0.0399 -0.0230 0.0130 0.0123 0.0102 -0.0311 0.0239 -0.0019 113 N6 2pz 0.7620 -0.2933 0.3189 0.1680 -0.0361 -0.0164 0.0065 0.2178 -0.1590 -0.0145 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4846 -0.0189 0.0707 2 FE1 1s -1.5520 -0.0248 0.0913 3 FE1 1s 1.0117 0.0292 -0.0842 4 FE1 1s -1.0800 -0.0431 0.4206 5 FE1 1s 2.0117 -3.8637 -7.0583 6 FE1 1s -0.1131 -0.2077 -5.0784 7 FE1 2px -0.0061 0.0038 0.0030 8 FE1 2px -0.0051 0.0034 0.0026 9 FE1 2px 0.0046 -0.0039 -0.0022 10 FE1 2px -0.0153 0.0057 0.0281 11 FE1 2px -0.0177 0.2166 -0.0130 12 FE1 2pz -0.0049 0.0347 0.0029 13 FE1 2pz 0.0067 0.0288 0.0028 14 FE1 2pz -0.0361 -0.0272 -0.0047 15 FE1 2pz 0.4773 0.0531 0.1271 16 FE1 2pz -0.4808 1.5029 3.9182 17 FE1 3d0 0.0098 -0.0005 -0.0007 18 FE1 3d0 -0.0536 0.0099 0.0008 19 FE1 3d0 -0.3915 -0.1338 0.2375 20 FE1 3d1+ -0.0002 0.0003 0.0000 21 FE1 3d1+ 0.0025 -0.0016 0.0010 22 FE1 3d1+ 0.0057 -0.0554 -0.0095 23 FE1 3d2+ 0.0001 -0.0004 -0.0007 24 FE1 3d2+ -0.0014 0.0029 0.0036 25 FE1 3d2+ 0.0006 0.0165 -0.0350 26 FE1 4f0 0.0013 0.0013 -0.0002 27 FE1 4f1+ 0.0003 -0.0004 0.0002 28 FE1 4f2+ -0.0001 0.0001 -0.0001 29 FE1 4f3+ -0.0038 0.0015 0.0007 30 FE2 1s 0.8588 -0.0079 -0.0258 31 FE2 1s 0.9080 -0.0130 -0.0384 32 FE2 1s -0.6038 0.0193 0.0414 33 FE2 1s 0.7043 -0.2504 -0.3735 34 FE2 1s -1.8957 1.8782 7.4508 35 FE2 1s 0.1080 2.1239 4.6799 36 FE2 2px 0.0008 -0.0044 0.0031 37 FE2 2px 0.0007 -0.0039 0.0026 38 FE2 2px -0.0008 0.0042 -0.0018 39 FE2 2px -0.0033 -0.0428 0.0137 40 FE2 2px 0.0475 -0.0789 -0.0382 41 FE2 2pz -0.0093 -0.0094 0.0092 42 FE2 2pz -0.0021 -0.0067 0.0087 43 FE2 2pz -0.0162 0.0019 -0.0126 44 FE2 2pz 0.3815 0.1163 0.1273 45 FE2 2pz -0.5533 1.4427 4.0007 46 FE2 3d0 -0.0095 0.0002 0.0019 47 FE2 3d0 0.0613 0.0082 -0.0113 48 FE2 3d0 0.3066 -0.2150 -0.1124 49 FE2 3d1+ 0.0000 -0.0008 -0.0005 50 FE2 3d1+ 0.0000 0.0037 0.0025 51 FE2 3d1+ 0.0052 -0.0366 -0.0080 52 FE2 3d2+ 0.0002 -0.0003 -0.0005 53 FE2 3d2+ -0.0013 0.0011 0.0032 54 FE2 3d2+ 0.0191 -0.0086 -0.0216 55 FE2 4f0 0.0038 -0.0003 0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0001 57 FE2 4f2+ -0.0001 0.0001 0.0001 58 FE2 4f3+ 0.0016 0.0008 -0.0007 59 H1 1s -0.0021 -0.0088 -0.0005 60 H1 1s 0.0609 0.1439 -0.0455 61 H23 1s -0.0016 -0.0150 -0.0043 62 H23 1s 0.0726 0.2213 -0.0146 63 O1 1s 0.0122 0.0233 -0.0016 64 O1 1s 0.0342 0.0411 0.0014 65 O1 2px 0.0043 -0.0045 -0.0009 66 O1 2px -0.0484 0.0084 0.0124 67 O1 2px -0.0940 -0.4288 0.1316 68 O1 2pz -0.0087 -0.0008 0.0024 69 O1 2pz 0.0980 0.0078 -0.0140 70 O1 2pz -0.3666 0.1184 0.5868 71 O1 3d0 -0.0016 0.0012 -0.0004 72 O1 3d1+ -0.0216 -0.0013 -0.0022 73 O1 3d2+ 0.0028 0.0013 -0.0008 74 O23 1s 0.0287 0.0586 -0.0182 75 O23 1s 0.0856 0.1255 -0.0489 76 O23 2px -0.0040 0.0030 -0.0006 77 O23 2px 0.0451 0.0004 -0.0021 78 O23 2px 0.0373 0.2296 -0.0636 79 O23 2py -0.0063 0.0071 -0.0001 80 O23 2py 0.0710 -0.0153 -0.0037 81 O23 2py 0.0758 0.5582 -0.0561 82 O23 2pz -0.0171 -0.0016 0.0049 83 O23 2pz 0.1917 0.0165 -0.0301 84 O23 2pz -0.7836 0.4265 1.1881 85 O23 3d2- 0.0051 0.0024 -0.0022 86 O23 3d1- 0.0362 0.0057 0.0044 87 O23 3d0 -0.0030 0.0015 -0.0003 88 O23 3d1+ 0.0207 0.0019 0.0015 89 O23 3d2+ -0.0023 -0.0038 -0.0007 90 N12 1s -0.0395 0.1110 -0.0048 91 N12 2px -0.0054 0.0259 -0.0183 92 N12 2px -0.0480 -0.1511 0.1263 93 N12 2py -0.0047 0.0390 -0.0272 94 N12 2py -0.0964 -0.2321 0.1742 95 N12 2pz -0.0100 0.0437 0.0104 96 N12 2pz 0.0054 -0.2147 -0.1610 97 N3 1s -0.0193 0.0519 0.0076 98 N3 2px -0.0036 -0.0151 0.0109 99 N3 2px 0.0740 0.0899 -0.0906 100 N3 2pz -0.0085 0.0263 0.0075 101 N3 2pz 0.0106 -0.1055 -0.0956 102 N45 1s 0.0379 0.0556 -0.0244 103 N45 2px 0.0032 0.0234 0.0049 104 N45 2px 0.0234 -0.1468 -0.0316 105 N45 2py 0.0026 0.0371 0.0117 106 N45 2py 0.0630 -0.2298 -0.0739 107 N45 2pz -0.0092 -0.0052 0.0159 108 N45 2pz 0.0286 -0.0417 -0.1860 109 N6 1s 0.0162 0.0306 -0.0125 110 N6 2px -0.0018 -0.0244 -0.0076 111 N6 2px -0.0380 0.1433 0.0485 112 N6 2pz -0.0024 0.0017 0.0104 113 N6 2pz 0.0030 -0.0332 -0.0950 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9851 1.9736 1.9707 1.9705 1.9661 1.0224 1 FE1 2py 0.0678 0.0324 -0.0056 0.0808 -0.0003 -0.0076 0.0042 0.0132 -0.0061 0.0003 2 FE1 2py 0.4453 0.2137 -0.0367 0.5373 -0.0016 -0.0524 0.0286 0.0908 -0.0421 0.0025 3 FE1 2py 0.2302 0.1095 -0.0024 0.3056 -0.0041 -0.0197 0.0134 0.0434 -0.0163 -0.0029 4 FE1 2py 0.0289 -0.0125 -0.0003 -0.0074 0.0342 0.0069 -0.0166 -0.0552 0.0740 -0.0259 5 FE1 2py 0.1344 0.0925 -0.0986 -0.1850 -0.0552 -0.0071 0.0026 0.0025 -0.0193 0.0221 6 FE1 3d2- 0.0104 0.0084 -0.0226 -0.0188 -0.0016 0.0183 0.0117 0.0456 -0.0232 0.2084 7 FE1 3d2- 0.0194 0.0128 -0.0238 -0.0279 -0.0045 0.0184 0.0068 0.0269 -0.0176 0.0707 8 FE1 3d2- 0.0377 -0.0069 -0.0537 -0.0414 0.0706 -0.0488 0.0034 0.0058 0.0066 0.0076 9 FE1 3d1- 0.0118 0.0152 -0.0312 -0.0270 -0.0025 -0.0311 0.0152 0.0485 -0.0132 -0.5832 10 FE1 3d1- 0.0263 0.0223 -0.0359 -0.0413 -0.0051 -0.0228 0.0082 0.0245 -0.0161 -0.1865 11 FE1 3d1- 0.1165 0.0833 -0.0800 -0.1653 -0.0654 0.0030 0.0114 0.0380 -0.0615 0.0597 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0016 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0004 -0.0019 0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0017 0.0007 -0.0033 0.0001 0.0009 -0.0004 -0.0013 -0.0008 0.0002 15 FE2 2py 0.0240 -0.0821 -0.0363 0.0105 -0.0622 -0.0076 0.0002 0.0009 0.0171 -0.0008 16 FE2 2py 0.1584 -0.5432 -0.2411 0.0697 -0.4188 -0.0524 0.0011 0.0060 0.1189 -0.0056 17 FE2 2py 0.0797 -0.2759 -0.1100 0.0366 -0.2230 -0.0167 0.0017 0.0040 0.0413 0.0040 18 FE2 2py 0.0456 -0.0203 -0.0188 -0.0426 0.0480 0.0361 0.0001 0.0312 -0.1424 0.0275 19 FE2 2py 0.0062 -0.1162 -0.0597 0.0447 0.2474 -0.0337 -0.0086 -0.0264 0.0137 -0.0248 20 FE2 3d2- 0.0014 -0.0105 -0.0190 0.0074 0.0398 0.0393 -0.0051 0.0075 0.0949 -0.2424 21 FE2 3d2- -0.0003 -0.0160 -0.0169 0.0098 0.0453 0.0279 -0.0032 0.0021 0.0588 -0.0642 22 FE2 3d2- 0.0639 0.0016 -0.0634 -0.0698 0.0523 0.0085 -0.0031 0.0124 0.0271 0.0072 23 FE2 3d1- 0.0033 0.0164 0.0362 -0.0079 -0.0627 0.0522 -0.0053 -0.0166 -0.1010 -0.5994 24 FE2 3d1- 0.0008 0.0262 0.0342 -0.0099 -0.0745 0.0348 -0.0012 -0.0044 -0.0585 -0.1340 25 FE2 3d1- 0.0307 0.0961 0.0182 -0.0772 -0.1824 0.0553 0.0001 0.0374 -0.0792 0.0660 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0018 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0015 0.0002 0.0010 0.0021 0.0003 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0016 -0.0003 0.0006 29 H23 1s -0.0435 0.0325 -0.1459 0.0420 0.0005 0.0803 -0.0721 -0.2739 -0.1467 -0.0005 30 H23 1s -0.0844 0.0122 0.0749 0.0937 -0.1147 0.0382 -0.0322 -0.1043 -0.0656 0.0000 31 O1 2py 0.0273 -0.0162 0.0035 -0.0051 0.0103 0.4671 0.3568 0.0335 0.0622 0.0073 32 O1 2py 0.0132 -0.0124 0.0102 0.0061 -0.0010 0.3858 0.3025 0.0289 0.0563 0.0026 33 O1 2py -0.0826 0.0094 0.0947 0.0867 -0.1111 0.0961 0.0856 0.0077 0.0092 -0.0045 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0013 0.0039 0.0009 0.0010 -0.0006 35 O1 3d1- 0.0005 0.0009 0.0000 -0.0003 -0.0004 -0.0022 -0.0019 -0.0001 -0.0005 0.0010 36 O23 1s 0.2672 -0.1762 0.5154 -0.1439 0.0399 -0.0226 -0.0203 -0.0823 -0.0542 -0.0005 37 O23 1s -0.3865 0.2220 -0.5382 0.2360 -0.1329 0.0894 0.0381 0.1766 0.0753 0.0125 38 O23 2px -0.0355 0.0191 0.0312 -0.0109 -0.0134 -0.4443 0.6642 0.0218 0.1356 -0.0132 39 O23 2px -0.0429 0.0219 0.0227 0.0014 -0.0278 -0.3627 0.5561 0.0201 0.1084 -0.0030 40 O23 2px 0.0143 0.0073 -0.0038 -0.0241 0.0032 -0.0878 0.1419 -0.0147 0.0232 0.0121 41 O23 2py -0.0108 0.0038 0.0523 -0.0266 -0.0048 0.0663 -0.2067 0.6602 0.2906 -0.0043 42 O23 2py -0.0504 0.0177 0.0562 0.0158 -0.0561 0.0588 -0.1754 0.5576 0.2429 0.0027 43 O23 2py -0.1375 0.0175 0.1740 0.1347 -0.1938 0.0296 -0.0573 0.1253 0.0443 0.0116 44 O23 2pz -0.0414 -0.0713 -0.0462 0.0074 0.0272 -0.0310 0.1236 0.3699 -0.6928 0.0588 45 O23 2pz -0.0520 -0.0919 -0.0298 0.0392 0.0659 -0.0371 0.1023 0.2971 -0.5553 0.0517 46 O23 2pz 0.1083 0.1399 -0.0512 -0.1866 -0.2144 0.0513 0.0320 0.1087 -0.1330 0.0697 47 O23 3d2- -0.0095 0.0060 -0.0172 0.0054 -0.0019 0.0066 -0.0076 -0.0121 -0.0068 -0.0005 48 O23 3d1- -0.0017 -0.0052 0.0008 0.0019 0.0042 -0.0005 0.0010 -0.0047 -0.0012 -0.0034 49 O23 3d0 0.0007 -0.0004 0.0082 -0.0018 -0.0014 -0.0021 0.0026 0.0121 0.0126 0.0004 50 O23 3d1+ -0.0017 -0.0040 0.0001 0.0016 0.0028 0.0023 -0.0037 -0.0001 -0.0013 -0.0030 51 O23 3d2+ 0.0044 -0.0030 0.0101 -0.0032 0.0009 -0.0033 -0.0029 0.0116 0.0050 -0.0004 52 N12 1s 0.0741 0.0392 -0.0586 -0.0946 -0.0060 -0.0102 0.0022 0.0052 -0.0079 0.0084 53 N12 2px -0.1850 -0.0963 0.1467 0.2402 0.0123 0.0256 -0.0027 -0.0110 0.0167 -0.0206 54 N12 2px -0.1843 -0.0934 0.1528 0.2397 -0.0001 0.0331 -0.0097 -0.0133 0.0156 -0.0382 55 N12 2py -0.3152 -0.1640 0.2512 0.4100 0.0209 0.0424 -0.0106 -0.0217 0.0334 -0.0437 56 N12 2py -0.3995 -0.2073 0.3111 0.5169 0.0287 0.0482 -0.0076 -0.0203 0.0382 -0.0834 57 N12 2pz -0.2636 -0.1368 0.2090 0.3419 0.0172 0.0305 -0.0070 -0.0169 0.0238 -0.0387 58 N12 2pz -0.3103 -0.1681 0.2419 0.4072 0.0388 0.0360 -0.0112 -0.0282 0.0526 -0.0711 59 N3 2py 0.0024 0.0013 -0.0012 -0.0028 -0.0002 -0.0007 0.0006 -0.0021 0.0022 -0.0038 60 N3 2py -0.0402 -0.0239 0.0225 0.0512 0.0159 -0.0038 -0.0009 0.0042 0.0043 -0.0082 61 N45 1s 0.0142 -0.0529 -0.0383 0.0079 0.1198 -0.0128 -0.0010 -0.0044 0.0157 -0.0118 62 N45 2px -0.0364 0.1297 0.0948 -0.0174 -0.3016 0.0312 0.0044 0.0081 -0.0321 0.0301 63 N45 2px -0.0507 0.1213 0.1047 0.0014 -0.2937 0.0185 0.0060 0.0067 -0.0391 0.0343 64 N45 2py -0.0622 0.2213 0.1620 -0.0302 -0.5162 0.0506 0.0027 0.0183 -0.0638 0.0571 65 N45 2py -0.0821 0.2894 0.2034 -0.0392 -0.6611 0.0601 0.0032 0.0253 -0.0649 0.0857 66 N45 2pz 0.0516 -0.1821 -0.1328 0.0243 0.4228 -0.0356 -0.0029 -0.0111 0.0475 -0.0476 67 N45 2pz 0.0364 -0.2047 -0.1324 0.0512 0.4652 -0.0749 -0.0032 -0.0379 0.0748 -0.0726 68 N6 2py 0.0004 -0.0020 -0.0013 0.0001 0.0039 -0.0017 0.0020 0.0008 -0.0038 0.0024 69 N6 2py 0.0038 0.0349 0.0083 -0.0197 -0.0667 0.0136 0.0001 0.0054 0.0035 0.0122 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0123 0.9918 0.9817 0.0215 0.0192 0.0182 0.0136 0.0092 0.0068 0.0062 1 FE1 2py 0.0004 0.0010 -0.0011 0.0076 0.0086 0.0175 -0.0002 -0.0344 0.0085 -0.0325 2 FE1 2py 0.0033 0.0076 -0.0078 0.0608 0.0708 0.1440 -0.0016 -0.3048 0.0778 -0.3034 3 FE1 2py -0.0052 -0.0019 0.0025 -0.0200 -0.0060 -0.0344 0.0010 0.1782 -0.0650 0.2403 4 FE1 2py 0.0077 -0.0419 0.0001 -0.0057 -0.2016 -0.3774 0.0070 0.3480 -0.0035 0.5978 5 FE1 2py 0.0273 0.0393 -0.0256 0.0147 0.0280 0.0199 0.0026 0.0476 0.1296 -0.0832 6 FE1 3d2- -0.5888 -0.5889 -0.2091 0.0829 -0.0142 -0.0216 -0.0042 0.1706 -0.1913 -0.3319 7 FE1 3d2- -0.1779 -0.1717 -0.0666 -0.0630 -0.0110 0.0018 0.0035 -0.2251 0.2514 0.6453 8 FE1 3d2- 0.0457 0.0030 -0.0381 0.0783 0.0250 0.0454 -0.0051 -0.0570 0.1373 -0.0172 9 FE1 3d1- -0.2226 -0.2240 0.5853 -0.0618 0.0389 -0.0270 0.0034 0.1039 0.3958 -0.2676 10 FE1 3d1- -0.0663 -0.0624 0.1841 0.0272 -0.0621 0.0097 -0.0041 -0.1497 -0.7169 0.5857 11 FE1 3d1- 0.0321 0.0901 -0.0254 -0.0477 0.1252 0.2043 -0.0021 -0.0669 -0.0686 -0.2871 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0100 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 -0.0003 0.0001 0.0049 0.0000 0.0016 -0.0001 0.0051 0.0032 -0.0024 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0026 0.0025 0.0058 0.0002 0.0018 0.0124 -0.0070 15 FE2 2py 0.0008 -0.0014 -0.0015 0.0180 -0.0057 -0.0198 0.0001 -0.0309 0.0236 0.0138 16 FE2 2py 0.0062 -0.0103 -0.0106 0.1446 -0.0463 -0.1622 0.0009 -0.2688 0.2135 0.1271 17 FE2 2py -0.0059 0.0030 0.0034 -0.0393 0.0169 0.0410 0.0018 0.1657 -0.1612 -0.0964 18 FE2 2py 0.0054 0.0499 0.0118 -0.3538 0.1198 0.5190 -0.0322 0.4031 -0.3804 -0.4044 19 FE2 2py 0.0310 -0.0437 -0.0202 0.0656 -0.0290 0.0031 -0.0097 0.1174 0.0324 0.0165 20 FE2 3d2- -0.5969 0.5958 -0.2376 0.0711 0.0219 0.1036 0.0012 0.1376 0.0449 0.2336 21 FE2 3d2- -0.1313 0.1239 -0.0577 -0.0673 -0.0220 -0.0998 -0.0014 -0.2154 -0.1186 -0.4383 22 FE2 3d2- 0.0455 -0.0041 -0.0240 -0.0511 -0.0030 -0.1265 -0.0159 -0.1186 0.0917 -0.1058 23 FE2 3d1- 0.2447 -0.2422 -0.5943 0.0709 -0.0148 0.0089 -0.0034 -0.1108 -0.2442 -0.0748 24 FE2 3d1- 0.0478 -0.0431 -0.1274 -0.0521 0.0198 -0.0103 0.0052 0.1944 0.4812 0.1837 25 FE2 3d1- -0.0339 0.0912 0.0398 -0.2412 0.0691 0.2009 -0.0271 0.0226 -0.0875 -0.2617 26 FE2 4f3- -0.0001 0.0001 0.0000 0.0001 0.0000 0.0001 0.0101 0.0000 -0.0003 -0.0002 27 FE2 4f2- 0.0010 -0.0008 0.0001 -0.0047 0.0000 -0.0025 0.0002 -0.0090 0.0000 -0.0041 28 FE2 4f1- -0.0004 0.0000 0.0005 -0.0007 -0.0017 -0.0046 0.0002 0.0074 0.0127 -0.0041 29 H23 1s -0.0381 0.0036 0.0433 -0.0436 -0.5324 0.2166 -0.0071 -0.1747 -0.0975 -0.0044 30 H23 1s -0.0776 0.0028 0.0685 -0.1065 -0.6572 0.2633 -0.0179 -0.1457 -0.0536 0.0124 31 O1 2py 0.0454 -0.0042 0.0650 0.6296 -0.0697 0.2055 -0.5558 0.2007 0.0413 -0.0028 32 O1 2py 0.0389 -0.0034 0.0622 -0.3655 0.0569 -0.1489 0.5272 -0.2499 -0.1251 0.0019 33 O1 2py -0.0405 0.0020 0.0431 -0.1758 0.0343 -0.0642 0.3442 -0.1974 -0.1548 0.0439 34 O1 3d2- 0.0010 0.0003 0.0012 0.0132 0.0078 -0.0030 0.0418 -0.0591 -0.1059 0.0081 35 O1 3d1- -0.0006 -0.0008 -0.0006 0.0102 -0.0045 -0.0080 -0.0047 0.0028 0.0729 0.1484 36 O23 1s -0.0876 0.0000 0.0649 0.1885 -0.3475 0.1336 -0.0034 -1.1054 -0.0275 -0.0662 37 O23 1s 0.1345 0.0163 -0.0858 -0.1467 0.2621 -0.0269 -0.0083 -0.2337 0.1134 -0.1169 38 O23 2px 0.0105 -0.0024 -0.1066 -0.7549 -0.4526 0.0093 -0.9083 0.0036 0.1078 -0.0291 39 O23 2px 0.0192 0.0033 -0.1053 0.3719 0.0501 0.1152 0.8472 0.0967 0.0866 -0.0458 40 O23 2px 0.0301 0.0027 -0.0341 0.2089 -0.0297 0.0497 0.5433 -0.0103 0.0878 -0.0356 41 O23 2py 0.1124 -0.0152 -0.0497 0.0194 -0.9474 0.4438 0.5231 0.4247 0.2379 -0.0791 42 O23 2py 0.1143 -0.0038 -0.0542 -0.1271 0.2160 -0.1147 -0.4996 -0.3505 -0.0586 -0.0432 43 O23 2py -0.0301 0.0128 0.0284 -0.0694 0.0478 -0.0508 -0.3332 -0.4481 -0.1641 0.0105 44 O23 2pz -0.0329 0.1839 0.0116 0.2458 -0.4629 -1.0664 -0.0090 0.1279 -0.0863 -0.2574 45 O23 2pz -0.0172 0.1638 0.0026 -0.0708 0.2653 0.5727 0.0133 -0.1449 0.1251 0.0614 46 O23 2pz 0.0028 0.1191 -0.0044 -0.1905 0.2295 0.2623 0.0129 -0.2073 0.1539 0.0429 47 O23 3d2- -0.0028 0.0001 0.0044 0.0022 -0.0549 0.0201 -0.0437 -0.1272 -0.1790 0.0362 48 O23 3d1- -0.0012 -0.0055 0.0004 0.0032 -0.0116 -0.0139 0.0047 0.0354 -0.0013 0.1337 49 O23 3d0 0.0010 -0.0017 -0.0038 -0.0061 0.0356 -0.0407 0.0002 -0.0973 0.2158 -0.0480 50 O23 3d1+ 0.0000 -0.0021 0.0010 -0.0112 -0.0004 0.0024 -0.0106 0.0180 -0.0857 -0.0953 51 O23 3d2+ 0.0029 0.0002 -0.0012 0.0125 0.0429 -0.0161 -0.0691 0.0015 -0.0179 -0.0093 52 N12 1s 0.0096 0.0129 -0.0097 0.0154 0.0054 0.0235 -0.0003 -0.0356 0.0161 -0.0342 53 N12 2px -0.0338 -0.0403 0.0242 -0.0353 -0.0133 -0.0474 0.0093 0.0482 -0.0283 0.1296 54 N12 2px -0.0549 -0.0500 0.0503 -0.0392 -0.0431 -0.0469 -0.0147 0.0114 -0.1603 0.2017 55 N12 2py -0.0533 -0.0660 0.0490 -0.0547 -0.0336 -0.0989 -0.0035 0.1092 -0.1017 0.2168 56 N12 2py -0.1045 -0.1220 0.0892 -0.0373 -0.0672 -0.0854 0.0083 -0.0991 -0.1979 0.4270 57 N12 2pz -0.0429 -0.0516 0.0426 -0.0341 -0.0225 -0.0644 0.0009 0.0863 -0.0953 0.1640 58 N12 2pz -0.0805 -0.1087 0.0669 -0.0249 -0.0931 -0.1391 0.0010 -0.0299 -0.1247 0.4177 59 N3 2py 0.0025 0.0019 0.0034 0.0033 -0.0051 -0.0080 0.0046 0.0128 -0.0244 -0.0042 60 N3 2py -0.0050 -0.0171 0.0009 0.0111 0.0062 0.0003 -0.0087 -0.0600 0.0393 0.0359 61 N45 1s 0.0143 -0.0171 -0.0128 0.0314 -0.0125 -0.0236 0.0002 -0.0306 0.0597 0.0320 62 N45 2px -0.0437 0.0479 0.0334 -0.0665 0.0201 0.0398 0.0099 0.0400 -0.1315 -0.0953 63 N45 2px -0.0567 0.0506 0.0448 -0.0132 0.0114 0.0795 0.0090 0.0152 -0.1070 -0.0201 64 N45 2py -0.0723 0.0823 0.0612 -0.1153 0.0444 0.0994 -0.0070 0.0859 -0.2426 -0.1480 65 N45 2py -0.1124 0.1268 0.0889 -0.0855 0.0179 0.0679 -0.0102 -0.1133 -0.1445 -0.1549 66 N45 2pz 0.0583 -0.0640 -0.0501 0.0728 -0.0288 -0.0708 0.0005 -0.0728 0.1947 0.1096 67 N45 2pz 0.0834 -0.1104 -0.0677 0.2000 -0.0504 -0.1183 0.0162 0.0639 0.1528 0.2205 68 N6 2py 0.0018 -0.0006 0.0015 0.0007 0.0045 0.0152 0.0059 0.0087 -0.0077 0.0086 69 N6 2py -0.0064 0.0184 0.0048 -0.0308 -0.0013 -0.0366 -0.0024 -0.0698 0.0178 -0.0619 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0353 -0.0006 -0.0462 0.0315 0.0029 0.0135 0.0007 -0.0038 0.0001 -0.0305 2 FE1 2py 0.3316 -0.0079 -0.4466 0.3136 0.0312 0.1348 0.0057 -0.0310 0.0013 -0.3324 3 FE1 2py -0.2787 0.0025 0.4243 -0.3513 -0.0363 -0.1560 -0.0096 0.0503 -0.0005 0.4049 4 FE1 2py -0.4277 -0.0999 0.5351 0.2470 -0.5501 -0.2162 -0.0380 0.1818 0.0153 -0.4279 5 FE1 2py -0.1707 -0.1375 0.1549 0.0373 0.2881 0.0613 0.0065 -0.0357 -0.0017 -0.0119 6 FE1 3d2- 0.0681 -0.3248 0.0651 -0.0544 -0.0268 0.0336 -0.0022 0.0037 -0.0005 -0.1790 7 FE1 3d2- -0.0526 0.6810 -0.1154 0.0939 -0.0420 -0.0517 0.0113 -0.0385 -0.0015 0.4253 8 FE1 3d2- 0.0252 0.0568 -0.1003 -0.0691 0.0021 0.0291 0.0048 -0.0350 -0.0018 -0.3103 9 FE1 3d1- -0.2406 0.0053 -0.1544 0.0432 -0.0329 -0.0339 -0.0061 0.0302 0.0023 0.0993 10 FE1 3d1- 0.5174 0.1100 0.2870 -0.1318 -0.0922 0.1191 0.0254 -0.1239 -0.0098 -0.2199 11 FE1 3d1- 0.0491 -0.0293 -0.0480 -0.2069 0.1289 0.0676 -0.0221 0.0955 0.0059 0.3795 12 FE1 4f3- -0.0002 0.0002 0.0005 0.0004 0.0010 0.0004 0.0058 0.0050 -0.0583 0.0012 13 FE1 4f2- -0.0029 0.0120 0.0016 -0.0271 -0.0155 0.0084 0.0064 -0.0294 -0.0023 0.0644 14 FE1 4f1- 0.0225 0.0003 0.0217 -0.0579 -0.0031 0.0306 0.0104 -0.0517 -0.0037 -0.0657 15 FE2 2py -0.0121 -0.0438 0.0248 0.0249 -0.0108 -0.0138 0.0024 -0.0095 -0.0007 0.0124 16 FE2 2py -0.1110 -0.4086 0.2317 0.2423 -0.1050 -0.1425 0.0230 -0.0908 -0.0069 0.1352 17 FE2 2py 0.0922 0.3572 -0.2279 -0.2720 0.1116 0.1641 -0.0296 0.1185 0.0089 -0.1585 18 FE2 2py 0.2354 0.5486 -0.3131 0.2153 0.1798 0.4894 -0.0722 0.2984 0.0202 0.3349 19 FE2 2py 0.2029 0.1094 -0.1524 0.0168 0.0087 -0.3547 0.0325 -0.1163 -0.0072 -0.0847 20 FE2 3d2- -0.0192 -0.2220 -0.2816 -0.0518 -0.0422 -0.0262 0.0022 -0.0091 -0.0011 0.0945 21 FE2 3d2- -0.0540 0.4757 0.5997 0.0893 0.0633 0.1766 -0.0043 0.0073 0.0014 -0.2235 22 FE2 3d2- 0.0427 -0.0311 0.1513 -0.0357 0.0042 -0.0144 0.0137 -0.0590 -0.0049 0.1874 23 FE2 3d1- -0.3629 0.1192 -0.1442 -0.0437 -0.0482 0.0442 0.0038 -0.0208 -0.0014 0.0442 24 FE2 3d1- 0.7928 -0.2964 0.2115 0.1306 0.1581 -0.2896 -0.0122 0.0802 0.0063 -0.1011 25 FE2 3d1- 0.0416 0.1261 0.0816 0.2245 0.1000 0.1741 0.0107 -0.0467 -0.0032 0.2879 26 FE2 4f3- -0.0003 0.0002 0.0005 0.0004 0.0002 -0.0001 -0.0564 -0.0117 -0.0134 0.0003 27 FE2 4f2- -0.0061 -0.0111 0.0016 0.0328 0.0033 -0.0303 -0.0052 0.0263 0.0025 0.0284 28 FE2 4f1- -0.0005 0.0169 -0.0128 -0.0400 -0.0115 0.0128 0.0063 -0.0307 -0.0025 -0.0070 29 H23 1s -0.0658 -0.1799 -0.0646 0.3850 0.0459 -0.0700 -0.0080 0.0391 0.0018 0.0501 30 H23 1s -0.0464 -0.1159 -0.0196 0.2335 -0.0393 0.0177 -0.0187 0.0871 0.0049 0.0497 31 O1 2py -0.0038 0.1752 0.0990 0.0584 0.0044 0.0257 0.0542 -0.0534 0.0654 0.0197 32 O1 2py 0.0108 -0.3173 -0.1812 -0.1666 -0.0103 -0.0415 -0.0975 0.0908 -0.1166 -0.0391 33 O1 2py -0.0136 -0.1768 -0.1063 -0.0860 -0.1149 0.1103 0.1028 -0.0055 0.1413 0.1038 34 O1 3d2- -0.0061 -0.1975 -0.1443 -0.2457 -0.1006 0.1182 0.3757 -0.2355 0.4489 0.1966 35 O1 3d1- -0.1545 -0.0092 -0.1459 -0.0177 0.0323 0.1249 0.4559 0.1423 -0.3173 -0.6681 36 O23 1s -0.0251 0.0454 0.0411 -0.5125 0.4640 -0.4830 -0.1216 0.6014 0.0447 -0.0981 37 O23 1s -0.0207 -0.0571 0.0660 -0.1768 0.4558 -0.5503 -0.1575 0.7802 0.0597 -0.1753 38 O23 2px 0.0283 -0.1795 -0.0807 -0.1861 -0.0619 0.0354 0.0796 -0.0332 0.1168 -0.0301 39 O23 2px -0.0287 0.1023 0.0981 0.5437 0.1442 -0.1577 -0.1572 0.1304 -0.2016 0.0691 40 O23 2px -0.0164 0.0757 0.0677 0.1122 -0.0006 0.0235 0.1556 0.0957 0.2531 -0.0279 41 O23 2py 0.0457 0.0675 0.0634 -0.1837 -0.0963 0.1203 -0.0031 -0.1916 -0.0852 -0.0104 42 O23 2py -0.0318 -0.4960 -0.1983 0.5755 0.2264 -0.3614 -0.0175 0.4583 0.1583 0.0378 43 O23 2py -0.0644 -0.2109 -0.1038 0.0225 -0.2292 0.2182 -0.1242 0.0758 -0.1412 0.1560 44 O23 2pz 0.0256 0.2029 -0.3599 0.0307 -0.0311 -0.0321 -0.0024 0.0168 0.0007 0.0905 45 O23 2pz -0.4589 -0.3735 0.6579 -0.0501 -0.0281 0.0625 0.0002 -0.0183 0.0000 -0.3314 46 O23 2pz -0.6415 -0.5798 0.9373 0.0334 -0.0830 -0.0713 0.0027 -0.0089 -0.0002 0.2490 47 O23 3d2- -0.0712 -0.1642 -0.1038 0.6207 -0.0508 0.1146 -0.1897 -0.5999 -0.5064 0.1457 48 O23 3d1- 0.3067 0.1838 -0.4757 0.0093 0.2452 0.2451 -0.4728 -0.0817 0.3180 -0.2261 49 O23 3d0 0.0760 0.2045 0.1413 -0.2641 -0.0703 0.2405 0.2139 -0.9879 -0.0754 -0.1641 50 O23 3d1+ 0.3552 0.1176 -0.1042 0.0280 0.1039 0.0191 0.7922 0.2224 -0.5518 0.6418 51 O23 3d2+ 0.0318 -0.1365 -0.1092 -0.6399 -0.0836 0.0468 -0.5466 -0.0498 -0.8105 0.1410 52 N12 1s 0.0555 0.0273 -0.0257 0.0199 -0.2420 -0.0209 -0.0051 0.0242 0.0013 -0.0107 53 N12 2px -0.0978 -0.0012 0.0547 -0.0208 0.3765 0.0281 0.0124 -0.0530 -0.0038 0.0418 54 N12 2px 0.1254 0.1593 0.0560 0.0278 -0.6660 -0.0562 0.0000 0.1628 -0.0686 0.0648 55 N12 2py -0.1426 -0.0363 0.1177 -0.0424 0.6618 0.0539 0.0204 -0.0948 -0.0051 0.0240 56 N12 2py 0.2447 0.2893 0.0978 0.0330 -1.2025 -0.0950 -0.0547 0.1590 0.0551 -0.0974 57 N12 2pz -0.1019 -0.0400 0.1122 -0.0468 0.5403 0.0502 0.0165 -0.0765 -0.0045 0.0090 58 N12 2pz 0.1705 0.2448 0.0748 0.0806 -1.0037 -0.0914 -0.0190 0.0871 0.0059 -0.2577 59 N3 2py 0.0125 -0.0155 0.0097 -0.0012 0.0040 0.0022 0.0007 -0.0012 -0.0005 -0.0222 60 N3 2py 0.0117 0.0086 -0.0001 -0.0039 -0.0257 0.0007 0.0282 -0.0399 -0.0479 -0.1038 61 N45 1s -0.0006 -0.0556 0.0419 0.0228 -0.0086 0.2362 -0.0182 0.0634 0.0039 0.0375 62 N45 2px -0.0173 0.1459 -0.0427 -0.0248 0.0187 -0.3415 0.0289 -0.1078 -0.0065 -0.0675 63 N45 2px -0.1607 0.0764 0.0447 0.0150 -0.0497 0.6774 -0.1573 0.2521 0.0187 0.0405 64 N45 2py -0.0700 0.2373 -0.1153 -0.0510 0.0273 -0.5967 0.0524 -0.1902 -0.0119 -0.0987 65 N45 2py -0.2564 0.1463 0.1576 0.0375 -0.0653 1.3027 -0.0619 0.4074 0.0242 0.2124 66 N45 2pz 0.0665 -0.1965 0.1178 0.0521 -0.0165 0.5032 -0.0437 0.1599 0.0099 0.0787 67 N45 2pz 0.1877 -0.1719 -0.1523 -0.0929 0.0074 -0.9899 0.0718 -0.2471 -0.0153 -0.2897 68 N6 2py -0.0198 -0.0074 -0.0215 -0.0038 -0.0027 -0.0071 0.0004 -0.0035 -0.0001 0.0085 69 N6 2py 0.0117 0.0124 0.0349 0.0057 0.0101 0.0423 -0.0398 -0.0540 -0.0026 0.0675 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0096 -0.0584 0.0435 0.0159 -0.0019 0.0033 0.0054 -0.0016 0.0230 -0.0147 2 FE1 2py 0.1028 -0.6663 0.5308 0.1904 -0.0156 0.0402 0.0664 -0.0190 0.2807 -0.2155 3 FE1 2py -0.1337 0.8228 -0.6809 -0.2601 0.0321 -0.0563 -0.0917 0.0259 -0.3893 0.4041 4 FE1 2py 0.0316 -0.1475 0.5203 0.1086 -0.3194 0.1341 0.1765 -0.0187 0.4420 -1.6021 5 FE1 2py 0.0805 -0.0369 0.0752 -0.0212 -0.0532 0.0053 0.0069 0.0047 -0.0129 -0.0591 6 FE1 3d2- 0.1201 0.1138 -0.0477 0.0063 0.0049 -0.0009 -0.0013 0.0042 -0.0504 -0.1244 7 FE1 3d2- -0.2907 -0.3634 0.1409 0.0146 0.0111 -0.0060 -0.0057 -0.0117 0.1387 0.4996 8 FE1 3d2- 0.1583 0.1648 -0.0501 -0.0450 0.0901 -0.0228 -0.0328 0.0047 -0.1324 -0.1488 9 FE1 3d1- -0.0686 0.0581 -0.0495 -0.0189 -0.0112 0.0064 0.0093 -0.0004 0.0158 -0.2073 10 FE1 3d1- 0.1663 -0.2672 0.1471 0.0935 0.0655 -0.0286 -0.0380 -0.0006 -0.0354 0.8255 11 FE1 3d1- -0.0679 -0.1545 -0.0752 -0.0278 0.1244 -0.0242 -0.0156 0.0012 -0.0174 -0.4974 12 FE1 4f3- -0.0006 -0.0056 -0.0009 -0.0018 0.0182 0.0403 -0.0413 0.9933 0.0654 0.0000 13 FE1 4f2- -0.0742 -0.2081 0.1797 0.0785 0.3776 -0.1289 -0.1644 0.0448 -0.8256 -0.1152 14 FE1 4f1- 0.0796 -0.6001 -0.6545 -0.4077 -0.0580 0.0177 0.0195 -0.0004 -0.0457 -0.0489 15 FE2 2py 0.0225 -0.0169 -0.0313 0.0614 0.0371 -0.0108 -0.0109 -0.0020 0.0193 0.0120 16 FE2 2py 0.2457 -0.1852 -0.3653 0.7244 0.4418 -0.1287 -0.1297 -0.0241 0.2370 0.1748 17 FE2 2py -0.3064 0.2350 0.4490 -0.8922 -0.5882 0.1699 0.1714 0.0317 -0.3075 -0.3121 18 FE2 2py 0.2954 0.0249 -0.3136 0.2209 0.6567 -0.1666 -0.1677 -0.0210 0.1263 1.0109 19 FE2 2py 0.0691 0.0162 -0.0772 0.0214 0.0245 -0.0041 -0.0068 -0.0024 -0.0161 0.0720 20 FE2 3d2- 0.2383 0.0073 0.0611 -0.0740 -0.0411 0.0314 0.0430 0.0049 -0.0483 0.0636 21 FE2 3d2- -0.5740 -0.0603 -0.1695 0.2556 0.1158 -0.0875 -0.1202 -0.0155 0.1494 -0.2190 22 FE2 3d2- 0.2932 0.0341 0.0987 -0.0409 -0.1230 0.0794 0.1186 0.0132 -0.0286 -0.3663 23 FE2 3d1- 0.1369 -0.0277 -0.0316 0.0700 0.0072 0.0069 0.0132 -0.0004 0.0076 -0.0943 24 FE2 3d1- -0.3199 0.1363 0.1022 -0.2907 -0.0302 -0.0093 -0.0237 0.0040 -0.0556 0.3523 25 FE2 3d1- 0.2860 -0.0296 -0.0408 -0.0615 0.1386 -0.0088 0.0151 0.0053 -0.0412 -0.1029 26 FE2 4f3- 0.0002 0.0000 0.0031 -0.0054 -0.0760 -0.8433 0.5240 0.0573 -0.0042 0.0005 27 FE2 4f2- 0.1300 0.0636 0.1379 -0.4499 0.3983 -0.3864 -0.5631 -0.0361 0.3150 -0.0641 28 FE2 4f1- 0.0443 -0.0700 -0.0224 0.2487 -0.6855 -0.3001 -0.5813 0.0081 -0.1127 0.0287 29 H23 1s -0.1394 0.0674 -0.0499 -0.0960 -0.0527 0.0028 -0.0040 0.0047 -0.0579 -0.0664 30 H23 1s -0.0746 0.1456 0.1477 0.0208 0.1549 0.0243 0.0639 -0.0100 0.1789 0.3387 31 O1 2py -0.0893 -0.0287 0.0127 0.0344 0.0346 -0.0175 -0.0045 0.0053 0.0594 -0.0278 32 O1 2py 0.1811 0.0511 -0.0376 -0.0769 -0.0838 0.0284 0.0078 -0.0012 -0.1393 0.0858 33 O1 2py -0.2830 -0.0548 -0.0370 0.0140 -0.0059 0.0089 -0.0330 -0.0331 -0.0209 0.1754 34 O1 3d2- -0.5438 -0.0477 0.0114 0.0017 0.0456 -0.0577 -0.0337 0.0172 0.1727 -0.0348 35 O1 3d1- -0.1906 0.1177 -0.1236 0.0396 0.1117 -0.0778 -0.0556 -0.0218 -0.0417 0.1438 36 O23 1s 0.3484 0.6025 -0.0475 -0.4872 -0.1767 0.0611 0.0672 0.0197 -0.1916 -0.4565 37 O23 1s 0.5719 0.7831 -0.0333 -0.5831 -0.1716 0.0638 0.0757 0.0142 -0.0892 -0.7432 38 O23 2px 0.0955 -0.0644 -0.0039 0.0524 -0.0103 -0.0130 0.0056 0.0183 -0.0262 -0.0011 39 O23 2px -0.2191 0.2733 0.0290 -0.1855 0.0286 0.0305 0.0197 -0.0230 0.0811 -0.1456 40 O23 2px 0.1616 0.1630 0.0400 -0.0911 -0.0137 0.0668 0.0261 -0.0472 -0.0460 -0.2980 41 O23 2py -0.0149 -0.1681 0.0150 0.1644 0.0623 -0.0138 -0.0272 -0.0162 0.0722 -0.0501 42 O23 2py -0.0127 0.5739 -0.0163 -0.4850 -0.1366 0.0561 0.0856 0.0266 -0.1375 -0.0969 43 O23 2py -0.3010 0.1771 -0.0245 -0.1140 -0.0250 0.0080 0.0482 0.0433 -0.1090 -0.1297 44 O23 2pz 0.0515 -0.0767 0.0538 -0.1099 0.0552 -0.0040 0.0013 0.0025 -0.0414 0.2961 45 O23 2pz -0.1423 0.2277 -0.1193 0.2948 -0.2533 0.0564 0.0555 -0.0070 0.1633 -1.3577 46 O23 2pz 0.0472 -0.2277 0.3800 -0.1257 -0.2441 0.0792 0.1158 0.0161 0.0537 -1.2681 47 O23 3d2- -0.3616 0.2359 -0.0990 -0.2928 -0.1431 0.0263 -0.0326 -0.0218 -0.1117 -0.1554 48 O23 3d1- -0.0663 0.4594 -0.6176 0.3712 0.2297 -0.0795 -0.1372 0.0217 -0.0054 -0.6450 49 O23 3d0 0.5479 0.2299 0.1063 -0.0601 0.0446 0.0421 0.0719 0.0018 -0.0008 -0.0486 50 O23 3d1+ 0.1853 0.1269 -0.2120 0.1676 -0.0062 -0.0347 0.0360 -0.0427 0.0389 -0.5416 51 O23 3d2+ -0.4252 -0.1949 0.0749 0.1693 0.1397 -0.0053 -0.0661 -0.0732 0.2602 0.0482 52 N12 1s -0.0004 0.0473 -0.0351 -0.0111 -0.0052 -0.0013 -0.0029 0.0013 -0.0173 0.0199 53 N12 2px -0.0209 -0.1060 0.0773 0.0233 0.0031 0.0030 0.0035 -0.0006 0.0410 -0.0547 54 N12 2px -0.0560 -0.0360 0.0274 0.0269 -0.0148 0.0126 0.0182 0.0368 0.0668 -0.0791 55 N12 2py 0.0012 -0.1897 0.1491 0.0505 -0.0002 0.0072 0.0138 -0.0079 0.0848 -0.1636 56 N12 2py 0.0090 0.0392 0.0214 -0.0116 -0.0328 0.0137 0.0194 -0.0193 0.0122 0.1132 57 N12 2pz 0.0111 -0.1487 0.1023 0.0366 0.0062 0.0019 0.0047 -0.0043 0.0520 -0.0988 58 N12 2pz 0.0284 0.0502 0.0093 -0.0011 -0.0481 0.0134 0.0112 -0.0038 0.0440 -0.0142 59 N3 2py 0.0169 -0.0018 0.0061 0.0047 -0.0026 0.0026 0.0025 0.0013 0.0073 -0.0198 60 N3 2py 0.0514 0.0528 -0.0160 -0.0280 -0.0020 -0.0023 -0.0084 0.0247 -0.0451 0.1408 61 N45 1s 0.0172 0.0054 0.0153 -0.0350 -0.0156 0.0034 0.0030 0.0009 -0.0126 0.0131 62 N45 2px -0.0633 -0.0196 -0.0453 0.0804 0.0433 -0.0152 -0.0123 -0.0040 0.0325 -0.0049 63 N45 2px -0.0587 -0.0081 -0.0277 0.0396 0.0750 -0.0550 -0.0189 -0.0048 0.0340 0.1674 64 N45 2py -0.0413 -0.0359 -0.0804 0.1499 0.0925 -0.0247 -0.0263 -0.0047 0.0589 0.0260 65 N45 2py 0.1167 0.0217 -0.0278 0.0111 0.0661 0.0004 -0.0292 -0.0041 0.0075 0.0368 66 N45 2pz 0.0176 0.0337 0.0585 -0.1174 -0.0541 0.0162 0.0162 0.0038 -0.0426 -0.0069 67 N45 2pz -0.1990 0.0241 0.0328 -0.0370 -0.0955 0.0291 0.0260 0.0013 -0.0281 -0.1233 68 N6 2py 0.0342 -0.0013 -0.0013 0.0059 0.0091 -0.0028 -0.0005 -0.0010 0.0015 0.0185 69 N6 2py 0.1073 0.0174 0.0072 -0.0254 -0.0332 -0.0013 0.0318 0.0055 -0.0249 -0.1218 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0014 -0.0043 -0.0028 -0.0037 0.0000 0.0011 0.0017 -0.0020 0.0016 -0.0008 2 FE1 2py 0.0000 -0.0584 -0.0427 -0.0420 -0.0360 0.0425 0.0498 -0.0598 0.0482 0.0142 3 FE1 2py 0.0008 0.0941 0.1431 0.0712 0.0578 -0.0851 -0.0979 0.1228 -0.0989 -0.0130 4 FE1 2py 0.1215 0.3985 -1.7294 -0.1067 -0.0917 0.4752 0.0104 -0.1842 0.1151 -0.2020 5 FE1 2py -0.0439 -0.0850 0.1103 -0.0451 -0.0434 0.1366 -0.0446 0.0307 -0.0319 0.0473 6 FE1 3d2- 0.0376 -0.0103 0.0039 0.0407 0.0224 0.0854 -0.0182 0.0166 -0.0189 0.0196 7 FE1 3d2- -0.1923 -0.0465 0.1016 -0.2099 -0.0827 -0.3487 0.1123 -0.1017 0.1094 -0.0569 8 FE1 3d2- 0.6678 -0.1443 0.5294 0.4924 0.2756 1.0491 -0.2758 0.2832 -0.2998 0.0074 9 FE1 3d1- 0.0882 0.0491 -0.0691 0.0367 -0.0068 -0.0601 -0.0101 0.0154 -0.0119 -0.0228 10 FE1 3d1- -0.3770 -0.3484 0.4268 -0.2358 0.0119 0.2166 0.1153 -0.1346 0.1147 0.1015 11 FE1 3d1- 0.4442 0.0571 0.9950 0.2976 0.0413 -1.2608 -0.1364 0.4022 -0.2798 0.2543 12 FE1 4f3- -0.0001 -0.0012 0.0010 0.0004 -0.0019 -0.0018 -0.0182 0.0033 0.0192 0.0022 13 FE1 4f2- 0.0097 0.0591 -0.1250 0.0144 -0.0386 -0.0075 0.0001 -0.0085 0.0040 0.0011 14 FE1 4f1- 0.0134 0.0766 -0.0802 0.0488 0.0137 0.0386 -0.0065 -0.0023 0.0006 -0.0064 15 FE2 2py 0.0089 -0.0032 0.0054 0.0011 0.0003 -0.0013 0.0018 -0.0013 0.0015 -0.0033 16 FE2 2py 0.1709 -0.0544 0.0508 0.0337 -0.0230 -0.0743 0.0430 -0.0296 0.0226 0.0929 17 FE2 2py -0.3193 0.0613 -0.1235 -0.1109 0.0370 0.1461 -0.0915 0.0628 -0.0511 -0.1648 18 FE2 2py 1.4192 0.7481 0.7820 1.2198 -0.1837 -0.5605 0.0992 0.0889 -0.0690 0.4772 19 FE2 2py -0.0330 -0.1730 -0.0452 -0.0479 -0.1248 -0.1494 -0.0658 0.1105 -0.1433 0.4066 20 FE2 3d2- 0.1046 -0.0113 -0.0396 0.0167 0.0928 -0.0588 -0.0136 0.0269 -0.0199 0.0104 21 FE2 3d2- -0.4608 -0.0644 0.1557 -0.1567 -0.3586 0.2295 0.0785 -0.1330 0.1027 0.0005 22 FE2 3d2- 0.3805 -0.2889 -0.6636 0.0523 1.2841 -0.6742 -0.2580 0.3504 -0.2608 -0.4102 23 FE2 3d1- -0.2287 -0.0625 0.0194 -0.0259 0.0340 -0.0488 0.0139 -0.0047 0.0069 0.0324 24 FE2 3d1- 0.9184 0.4166 -0.1025 0.2357 -0.1209 0.1910 -0.1096 0.0842 -0.0852 -0.1353 25 FE2 3d1- -0.5093 0.2398 0.8076 0.9568 0.6514 -1.2505 0.3290 -0.1099 0.1727 -0.1110 26 FE2 4f3- 0.0000 -0.0002 -0.0012 -0.0006 -0.0010 0.0002 0.0087 -0.0075 -0.0160 0.0016 27 FE2 4f2- -0.0847 -0.0843 -0.0298 -0.0770 0.0424 0.0106 -0.0099 0.0075 -0.0062 0.0003 28 FE2 4f1- 0.0490 0.0830 -0.0078 0.0758 0.0186 -0.0213 -0.0015 0.0075 -0.0041 0.0003 29 H23 1s -0.0202 1.3993 0.3219 -1.0880 0.3187 0.0588 -0.3403 0.3387 -0.2897 0.0885 30 H23 1s -0.7991 1.0729 -1.3287 2.5149 -0.3952 0.1596 -0.6162 0.6698 -0.6095 -0.5633 31 O1 2py 0.0658 0.0483 -0.0281 0.0799 0.2827 0.0372 0.1167 0.0513 0.1172 -0.2290 32 O1 2py -0.1974 -0.1739 0.1280 -0.2884 -0.7332 -0.0959 -0.2939 -0.0989 -0.3044 0.6728 33 O1 2py -0.3906 0.1363 0.1345 -0.2918 0.0497 -0.0174 0.4429 0.1965 0.5341 -0.7532 34 O1 3d2- 0.1054 0.0825 -0.0713 0.0954 -0.0509 -0.0275 0.0201 -0.0787 0.0171 -0.0044 35 O1 3d1- 0.0554 0.0098 0.0410 0.0284 0.0407 -0.1010 -0.0202 0.0187 0.0322 -0.0013 36 O23 1s 1.2418 0.3528 -0.3284 0.2489 -0.0058 -0.1940 0.6434 -0.6969 0.6111 -0.0727 37 O23 1s 2.0004 0.7100 -0.5611 0.2808 -0.0593 -0.4376 1.4748 -1.6103 1.4145 -0.0812 38 O23 2px -0.0574 -0.3402 0.1841 -0.3455 -0.2459 -0.0248 0.1955 0.1115 0.1438 0.2695 39 O23 2px 0.4215 1.3831 -0.6928 1.0735 0.7082 0.1004 -0.5851 -0.1443 -0.4518 -0.8419 40 O23 2px 0.5071 0.1300 -0.3177 0.4315 0.1387 0.1883 0.1152 1.1862 0.0154 0.5049 41 O23 2py 0.0459 -0.4829 0.3149 -0.4130 0.2286 -0.0265 0.1593 -0.3392 0.1638 -0.0372 42 O23 2py 0.3074 2.0306 -1.0693 1.2238 -0.4468 0.1068 -0.6246 1.0609 -0.6178 0.0088 43 O23 2py 0.1356 0.5199 -0.0631 0.2549 0.7374 0.1571 -0.4709 -0.1813 -0.4237 -0.9584 44 O23 2pz 0.2018 0.1440 0.5256 0.2244 -0.0191 -0.0370 0.0607 -0.0173 0.0306 -0.0513 45 O23 2pz -0.7770 -0.4105 -1.7971 -0.7597 0.0258 0.2442 -0.1806 0.0173 -0.0729 0.0869 46 O23 2pz -0.4203 0.2852 0.6238 0.2474 0.7234 -0.9979 0.2324 -0.1223 0.2714 -0.9378 47 O23 3d2- 0.4870 -0.5870 -0.1450 0.3416 -0.1907 -0.0458 0.1283 -0.0727 0.1026 0.0369 48 O23 3d1- -0.2611 0.0057 -0.0472 0.0031 -0.0051 0.0291 0.0308 -0.0192 -0.0241 -0.0461 49 O23 3d0 0.1016 0.6138 -0.0486 -0.1154 -0.0603 0.0009 -0.1050 0.1069 -0.0978 0.1157 50 O23 3d1+ -0.2131 -0.0134 -0.0674 -0.0288 -0.0528 0.1280 -0.0510 0.0030 0.0667 -0.0212 51 O23 3d2+ -0.1613 0.4314 -0.0090 -0.0887 0.0330 -0.0001 0.0179 0.0637 0.0255 -0.0127 52 N12 1s -0.0322 0.0034 0.0040 -0.0210 -0.0192 -0.0169 0.0107 -0.0017 -0.0003 0.0003 53 N12 2px 0.0593 -0.0186 0.1418 0.0943 0.1576 0.4679 0.4836 0.3163 -0.3858 0.2207 54 N12 2px -0.1324 0.0969 -0.2378 -0.1112 -0.0465 -0.1262 0.5327 0.0820 -0.2521 0.2740 55 N12 2py 0.0983 0.0265 -0.1167 0.0263 0.0824 0.1368 -0.2421 -0.3012 0.3215 0.1956 56 N12 2py -0.1757 0.0665 -0.3827 -0.1651 0.0408 0.0455 -0.0499 -0.4076 0.4646 0.1035 57 N12 2pz 0.0845 -0.0919 0.2798 0.0054 -0.1479 -0.4861 -0.1306 0.2867 -0.2444 -0.3621 58 N12 2pz -0.1461 -0.0021 -0.2470 -0.1029 -0.1734 0.1140 0.0135 -0.0474 0.0226 -0.4591 59 N3 2py -0.0105 0.0499 -0.2475 -0.1005 -0.1033 -0.1953 0.4672 -0.0269 -0.0202 -0.1571 60 N3 2py 0.0182 -0.0188 -0.0634 -0.0224 0.0615 0.2328 0.3517 -0.0609 -0.0485 -0.2516 61 N45 1s -0.0284 0.0039 0.0107 -0.0205 -0.0305 0.0093 -0.0034 0.0026 0.0038 -0.0138 62 N45 2px 0.0373 -0.0708 -0.1361 -0.0369 0.2763 -0.1661 -0.0743 0.5817 0.3838 0.3198 63 N45 2px 0.0443 0.1314 0.1685 -0.0008 -0.3664 0.1928 0.0068 0.2959 0.4325 0.4288 64 N45 2py 0.1342 0.0443 0.0458 0.1031 0.1049 -0.1276 0.1251 -0.3495 -0.1839 0.2273 65 N45 2py -0.1267 0.1699 0.3408 0.2562 -0.1164 -0.1043 0.2831 -0.4178 -0.0049 0.2161 66 N45 2pz -0.0812 0.1524 0.1655 0.2468 0.1915 -0.3199 0.2165 -0.1317 0.1595 0.4686 67 N45 2pz 0.0045 -0.0893 -0.1936 -0.2009 -0.0762 0.2410 -0.0205 0.0261 -0.0526 0.5923 68 N6 2py 0.0378 0.0809 0.1355 0.0768 -0.2105 0.1219 0.1159 0.0809 0.4305 -0.1820 69 N6 2py -0.0932 -0.0367 0.0255 0.1220 0.2474 -0.1804 0.0484 0.1112 0.3160 -0.2871 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0049 0.0018 -0.0090 -0.0061 -0.0038 -0.0048 0.0190 -0.0269 -0.0170 2 FE1 2py -0.0126 -0.1139 -0.0213 0.2128 0.0627 0.0175 -0.0001 -0.0082 0.0032 0.0106 3 FE1 2py 0.0213 0.2132 0.0380 -0.4880 -0.1422 -0.0423 -0.0055 0.0323 -0.0328 -0.0486 4 FE1 2py -0.1174 -0.8659 -0.6431 2.2821 0.9367 -0.0508 -0.0518 -0.2487 0.0211 0.4742 5 FE1 2py -0.0946 -0.6423 -0.0884 0.5549 0.4485 -0.4664 0.2099 0.0894 0.4982 -0.3108 6 FE1 3d2- 0.0085 0.0306 0.0092 0.0286 -0.0471 -0.0620 0.0009 -0.0093 0.0160 -0.0021 7 FE1 3d2- -0.0467 -0.1789 -0.0269 -0.1657 0.2634 0.3733 -0.0082 0.0416 -0.0952 0.0114 8 FE1 3d2- 0.1257 0.4774 -0.1221 0.0337 -2.1075 -2.2699 -0.0045 0.1252 0.1329 -0.1828 9 FE1 3d1- 0.0033 0.0246 0.0023 -0.0147 0.0270 0.0370 0.0076 0.0035 0.0205 -0.0082 10 FE1 3d1- -0.0220 -0.1570 0.0001 0.0471 -0.1832 -0.1633 -0.0420 -0.0097 -0.1279 0.0343 11 FE1 3d1- -0.0193 0.0552 0.6045 -2.1473 1.2322 0.9535 0.0543 -0.2292 0.3124 -0.3670 12 FE1 4f3- -0.0241 0.0058 0.0014 0.0017 -0.0018 -0.0007 0.0208 -0.0042 -0.0044 0.0018 13 FE1 4f2- 0.0077 0.0152 0.0132 0.0668 0.0158 0.0068 0.0033 0.0122 -0.0009 0.0054 14 FE1 4f1- -0.0006 -0.0050 -0.0027 0.0469 -0.0028 0.0043 -0.0056 -0.0184 -0.0050 0.0110 15 FE2 2py -0.0010 -0.0058 -0.0097 0.0027 0.0090 -0.0044 -0.0008 0.0254 -0.0249 -0.0006 16 FE2 2py 0.0327 0.0945 0.1999 -0.0395 -0.0758 0.0130 0.0001 -0.0087 0.0012 -0.0097 17 FE2 2py -0.0637 -0.1737 -0.4459 0.0797 0.1768 -0.0264 -0.0033 0.0414 -0.0277 0.0320 18 FE2 2py 0.2651 0.7504 1.9523 -0.8876 -0.9917 -0.1461 -0.0308 -0.3085 0.0463 -0.3571 19 FE2 2py 0.1836 0.5478 0.5265 -0.1511 -0.3090 -0.4898 -0.0081 0.3170 0.0406 0.3664 20 FE2 3d2- -0.0015 -0.0322 0.0264 0.0101 0.0560 -0.0576 0.0008 -0.0052 0.0125 0.0119 21 FE2 3d2- 0.0111 0.1611 -0.1424 -0.0300 -0.2983 0.3347 -0.0056 0.0189 -0.0731 -0.0670 22 FE2 3d2- -0.0135 -0.2990 0.2042 0.0029 2.3067 -1.7522 0.0464 0.3594 0.0838 0.2817 23 FE2 3d1- 0.0072 0.0163 0.0239 -0.0043 0.0311 -0.0199 -0.0021 -0.0043 -0.0113 -0.0165 24 FE2 3d1- -0.0431 -0.1233 -0.1086 0.0010 -0.1890 0.0682 0.0120 0.0069 0.0830 0.0885 25 FE2 3d1- 0.1775 0.1712 2.0864 -0.7433 1.0856 -0.6209 0.0670 0.3624 -0.2110 -0.5642 26 FE2 4f3- -0.0240 0.0050 0.0008 0.0002 -0.0011 -0.0003 -0.0181 0.0040 0.0062 -0.0017 27 FE2 4f2- -0.0012 0.0176 -0.0539 -0.0071 0.0162 0.0022 -0.0038 -0.0119 -0.0010 0.0080 28 FE2 4f1- 0.0016 -0.0010 0.0318 -0.0047 -0.0052 0.0053 -0.0027 -0.0163 -0.0004 -0.0062 29 H23 1s 0.0094 0.1713 -0.0506 -0.1246 0.0574 -0.6732 0.2001 0.2476 0.5702 0.0681 30 H23 1s -0.0674 -0.3530 -0.5539 -0.3266 -0.0277 0.8231 -0.9177 -1.1336 -2.4009 -0.2132 31 O1 2py -0.2028 0.0842 0.0406 0.0413 -0.0500 0.0330 0.0085 0.0316 0.0110 -0.0032 32 O1 2py 0.5338 -0.2449 -0.2122 -0.2224 0.1609 0.0482 -0.0419 -0.1787 -0.0269 0.0204 33 O1 2py -1.4981 0.3626 -0.5320 -0.5327 -0.2712 2.2491 -0.0253 -0.0172 -0.2487 -0.0974 34 O1 3d2- 0.1180 -0.0208 0.1402 0.1421 0.0018 -0.0954 0.0106 0.0285 0.0037 -0.0013 35 O1 3d1- 0.0028 -0.0117 0.0761 -0.0722 0.1245 0.0070 0.0472 -0.0036 -0.0156 0.0082 36 O23 1s 0.1075 0.0528 1.1639 1.1763 -0.1764 0.5749 0.0587 0.0352 0.0146 -0.0305 37 O23 1s 0.2568 0.1381 2.8018 2.8425 -0.3905 1.2076 0.2782 0.2862 0.3297 -0.0656 38 O23 2px -0.3227 0.0136 0.0185 -0.0130 0.0409 0.0174 -0.0212 -0.0417 -0.0324 -0.0034 39 O23 2px 0.8923 -0.0120 0.1019 0.2278 -0.1355 -0.2892 0.0601 0.1624 0.0508 0.0085 40 O23 2px -2.1884 0.2520 0.3494 0.2231 0.2288 -2.0948 -0.5205 -0.7003 -1.0416 -0.0229 41 O23 2py 0.1940 -0.0061 0.0333 0.0435 -0.0325 0.1349 -0.0047 -0.0123 -0.0335 -0.0103 42 O23 2py -0.5113 0.0304 -0.0183 0.0023 0.0982 -0.5181 -0.0287 -0.0626 0.0454 0.0468 43 O23 2py 1.2022 -0.2403 -1.0872 -0.8546 -0.1722 1.1837 -0.9419 -1.2862 -2.4384 -0.1969 44 O23 2pz -0.0797 -0.4294 0.1043 -0.1432 -0.0769 -0.0310 0.0017 -0.0042 0.0125 -0.0293 45 O23 2pz 0.2170 1.2272 -0.6318 0.8588 0.4662 0.1413 -0.0137 0.0340 -0.0498 0.2050 46 O23 2pz -0.7900 -4.1500 -0.1664 0.2145 3.6801 0.1856 0.1640 -0.0019 0.2853 0.0141 47 O23 3d2- -0.0930 -0.0227 0.0570 0.0618 0.0042 0.1090 0.0017 -0.0170 0.0228 0.0063 48 O23 3d1- -0.0316 -0.1437 -0.0779 0.0993 0.1263 0.0052 -0.0389 0.0107 0.0294 -0.0079 49 O23 3d0 -0.0005 -0.0064 0.0133 0.0055 0.0045 0.0991 0.0033 -0.0647 0.0557 0.0158 50 O23 3d1+ -0.0106 -0.0690 -0.1344 0.1435 -0.0741 -0.0071 0.0844 -0.0254 -0.0090 0.0008 51 O23 3d2+ -0.1496 0.0486 0.1565 0.1364 0.0007 -0.1864 0.0080 0.0449 -0.0037 -0.0068 52 N12 1s 0.0065 0.0201 0.0291 -0.0865 0.0007 -0.0320 -0.2601 0.2335 -1.0352 0.6951 53 N12 2px 0.2342 0.0553 0.0913 0.0042 0.3075 0.1680 0.5965 0.2410 -0.1719 -0.0004 54 N12 2px 0.2972 -0.0661 0.1614 -0.0455 0.8962 0.8275 -0.9009 -0.4067 0.1348 0.0944 55 N12 2py -0.1496 -0.1128 0.0618 -0.4845 -0.0172 -0.1668 -0.2930 0.2087 -0.0036 -0.0109 56 N12 2py -0.2210 -0.3139 0.0009 0.0988 0.1989 0.0475 0.3566 -0.3024 -0.2188 0.2284 57 N12 2pz 0.0237 0.1402 -0.1351 0.3787 -0.2024 -0.0429 -0.1372 -0.3794 -0.1299 0.2071 58 N12 2pz 0.0425 0.2388 -0.2483 0.9676 -0.6715 -0.1567 0.1191 0.6046 -0.0728 -0.1120 59 N3 2py 0.1022 -0.1735 -0.0802 -0.3102 -0.2564 -0.2281 0.2805 -0.2741 -0.0107 0.0546 60 N3 2py 0.1345 -0.1995 -0.1725 0.0483 -0.6559 -0.6633 -0.3949 0.4800 0.0255 -0.0708 61 N45 1s -0.0061 -0.0365 -0.0617 0.0324 0.0321 -0.0379 -0.0524 0.0003 -0.6367 -1.2193 62 N45 2px 0.3141 -0.2662 -0.0667 0.0914 -0.2987 0.1033 -0.3949 0.5122 0.0767 -0.1298 63 N45 2px 0.3126 -0.2261 -0.1423 0.1042 -0.9231 0.6044 0.5548 -0.9301 -0.1714 0.0766 64 N45 2py -0.1917 0.2081 -0.5195 0.1076 0.1116 -0.1792 0.2912 0.0421 -0.1477 -0.0763 65 N45 2py -0.1227 0.3764 0.0715 -0.0343 -0.2104 0.0659 -0.4306 -0.1129 0.1197 -0.1703 66 N45 2pz 0.0179 0.1180 -0.4567 0.1598 -0.1328 -0.0047 0.1067 0.4653 0.0333 0.1562 67 N45 2pz -0.0164 0.1417 -0.9904 0.3037 -0.5152 0.0198 -0.1712 -0.7241 0.0749 0.0659 68 N6 2py 0.2288 0.2404 -0.2263 -0.0340 0.3233 -0.1572 -0.3097 -0.2356 0.1473 -0.0052 69 N6 2py 0.2623 0.2935 0.1283 -0.1156 0.6894 -0.4869 0.4732 0.4685 -0.2265 -0.0239 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0215 -0.0378 0.0234 0.0710 0.0743 0.0781 -0.5152 0.9493 -0.6109 2 FE1 2py 0.0007 -0.0038 0.0041 0.0193 0.0138 0.0520 -0.3457 0.6477 -0.4386 3 FE1 2py 0.0266 -0.0396 0.0197 0.0443 0.0701 -0.0336 0.1902 -0.3752 0.2982 4 FE1 2py -0.0302 -0.0291 -0.0664 -0.3387 -0.5219 -0.6705 -0.0347 0.2012 -0.6308 5 FE1 2py -0.0753 0.1508 0.0103 -0.0017 0.0719 2.0119 1.8511 -0.5047 -2.3076 6 FE1 3d2- 0.0007 0.0011 -0.0005 -0.0057 -0.0016 0.0021 0.0026 -0.0009 -0.0023 7 FE1 3d2- -0.0162 0.0175 -0.0215 0.0491 0.0092 -0.0053 -0.0103 0.0129 0.0118 8 FE1 3d2- 0.3210 -0.6042 1.2887 -0.4468 0.3544 -0.5698 -0.3975 0.0223 0.6126 9 FE1 3d1- 0.0025 -0.0007 -0.0040 -0.0007 -0.0029 0.0037 -0.0003 -0.0033 -0.0028 10 FE1 3d1- -0.0231 0.0146 0.0628 -0.0019 0.0305 -0.0099 -0.0043 0.0292 0.0250 11 FE1 3d1- 0.1471 -0.0218 -1.1406 0.7512 0.2769 -0.2868 -0.2355 0.0493 0.6108 12 FE1 4f3- -0.0155 -0.0100 -0.0005 -0.0002 -0.0004 0.0003 -0.0009 0.0002 0.0010 13 FE1 4f2- -0.0046 0.0065 0.0086 -0.0035 -0.0039 -0.0012 -0.0044 0.0008 0.0009 14 FE1 4f1- -0.0019 0.0011 -0.0092 0.0034 0.0011 -0.0023 -0.0010 -0.0019 -0.0012 15 FE2 2py 0.0136 -0.0278 -0.0128 -0.0886 0.0274 0.0810 0.7849 0.7815 0.5619 16 FE2 2py 0.0046 -0.0068 -0.0033 -0.0212 0.0033 0.0560 0.5289 0.5359 0.4058 17 FE2 2py 0.0068 -0.0211 -0.0095 -0.0655 0.0325 -0.0403 -0.2938 -0.3150 -0.2810 18 FE2 2py 0.1482 -0.1763 0.0123 0.5387 -0.2311 -0.6051 0.1152 0.2007 0.6023 19 FE2 2py 0.1132 -0.1075 0.0560 0.0237 0.0032 1.8890 -1.9383 0.2109 2.3561 20 FE2 3d2- 0.0020 -0.0007 -0.0019 0.0060 0.0017 0.0012 -0.0038 0.0002 0.0036 21 FE2 3d2- -0.0230 0.0237 0.0248 -0.0414 -0.0220 0.0008 0.0180 0.0080 -0.0178 22 FE2 3d2- 0.3749 -0.5615 -1.1030 0.2231 0.5923 -0.5512 0.4397 -0.1493 -0.6445 23 FE2 3d1- -0.0034 0.0042 -0.0057 -0.0035 0.0044 -0.0018 0.0029 0.0023 -0.0060 24 FE2 3d1- 0.0184 -0.0238 0.0683 0.0158 -0.0331 0.0004 -0.0204 -0.0214 0.0373 25 FE2 3d1- 0.1477 -0.1016 -1.0338 0.7604 0.2358 0.3019 -0.2358 0.0366 0.6178 26 FE2 4f3- -0.0165 -0.0096 -0.0001 0.0004 -0.0005 -0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- 0.0016 -0.0038 0.0067 -0.0025 0.0002 0.0004 -0.0037 0.0006 0.0005 28 FE2 4f1- -0.0002 -0.0001 0.0048 -0.0029 -0.0010 -0.0011 0.0010 -0.0009 0.0026 29 H23 1s -0.2771 0.5565 -0.0343 -0.1068 0.2214 0.0976 -0.0474 -0.0312 0.0342 30 H23 1s 1.5734 -3.0333 0.1737 0.5609 -1.2695 -1.8723 0.2135 -0.0935 -0.1724 31 O1 2py -0.0026 0.0083 0.0050 0.0007 -0.0104 -0.0169 -0.0018 0.0022 0.0026 32 O1 2py 0.0396 0.0019 -0.0281 -0.0083 0.0632 0.1482 0.0054 -0.0240 -0.0098 33 O1 2py -0.5819 0.0702 -0.0594 0.1549 -0.5572 -1.0213 -0.0030 0.0930 0.0127 34 O1 3d2- 0.0187 0.0168 0.0042 -0.0007 -0.0055 0.0254 0.0011 0.0064 -0.0009 35 O1 3d1- 0.0065 -0.0031 -0.0434 0.0146 0.0068 -0.0004 0.0098 -0.0015 0.0036 36 O23 1s -0.1994 0.3323 -0.0226 0.0702 -0.3032 0.3770 -0.0146 0.0451 0.0189 37 O23 1s -0.7985 1.3972 -0.0995 0.1285 -0.7651 1.3275 -0.0563 0.2390 0.0587 38 O23 2px -0.0002 0.0001 -0.0076 -0.0034 0.0183 0.0223 0.0063 0.0232 -0.0042 39 O23 2px 0.1355 -0.0944 0.0468 0.0411 -0.1784 -0.2353 -0.0100 -0.0529 0.0064 40 O23 2px 0.4244 -2.4584 0.0902 0.1614 -0.0509 -1.7732 0.1378 -0.0203 -0.0939 41 O23 2py -0.0172 0.0203 -0.0022 -0.0053 0.0120 0.0048 0.0070 0.0452 -0.0026 42 O23 2py 0.1426 -0.3061 0.0143 0.0697 -0.1892 -0.1057 -0.0080 -0.1414 -0.0026 43 O23 2py 1.8327 -2.6021 0.1354 0.4535 -1.1654 -5.1466 0.2570 0.1516 -0.1848 44 O23 2pz 0.0002 0.0085 0.0450 0.0504 0.0142 0.0038 -0.0110 0.0024 0.0180 45 O23 2pz -0.0104 -0.0319 -0.2900 -0.4207 -0.1308 -0.0097 -0.0375 -0.0002 -0.1933 46 O23 2pz -0.1328 0.3785 -0.7767 1.6049 0.5586 -0.0403 1.5844 -0.3111 -2.2226 47 O23 3d2- -0.0193 -0.0127 -0.0030 0.0035 -0.0060 0.0200 -0.0013 -0.0055 0.0024 48 O23 3d1- -0.0119 0.0173 -0.0074 0.0000 0.0009 -0.0026 0.0355 -0.0077 -0.0355 49 O23 3d0 -0.0290 0.0545 -0.0126 0.0052 -0.0244 -0.0022 -0.0030 0.0018 0.0038 50 O23 3d1+ -0.0051 0.0129 0.0451 -0.0190 -0.0049 -0.0004 0.0074 -0.0026 -0.0234 51 O23 3d2+ -0.0388 -0.0211 0.0034 0.0014 -0.0042 0.0190 0.0014 0.0105 -0.0010 52 N12 1s -0.4070 0.4836 0.1661 -0.1066 -0.0538 0.1620 0.1647 -0.0598 -0.2154 53 N12 2px -0.4092 -0.2725 0.3776 -0.0556 0.0624 -0.0361 -0.0092 -0.0070 0.0004 54 N12 2px 0.6729 0.6031 -1.1448 0.2389 -0.2174 0.0315 -0.0389 0.0763 0.0121 55 N12 2py 0.2021 0.1856 -0.0221 -0.2706 -0.4679 0.1012 0.0523 0.0075 -0.1169 56 N12 2py -0.4400 -0.2340 0.0884 0.5568 0.9734 -0.6898 -0.3548 0.0757 0.5027 57 N12 2pz -0.0712 0.1129 -0.2579 0.3115 0.4706 0.0783 0.0591 -0.0185 -0.0311 58 N12 2pz 0.0661 -0.2061 0.8282 -0.9032 -1.1082 -0.5201 -0.4000 0.1532 0.2403 59 N3 2py -0.2506 -0.1071 -0.3622 -0.0628 -0.2818 0.0829 0.0226 0.0124 -0.0467 60 N3 2py 0.4391 0.1574 1.0937 0.0282 0.6712 -0.3809 -0.1179 -0.0332 0.2127 61 N45 1s -0.2440 0.3669 -0.1883 0.0438 0.0279 0.1417 -0.1715 -0.0037 0.2006 62 N45 2px -0.4172 -0.3032 -0.3270 0.0524 0.0880 -0.0320 0.0176 -0.0123 -0.0094 63 N45 2px 0.6292 0.6857 1.0062 -0.1678 -0.3400 0.0331 0.0342 0.0703 -0.0003 64 N45 2py 0.2323 0.2360 0.0557 0.4497 -0.2335 0.0852 -0.0351 0.0239 0.0983 65 N45 2py -0.4631 -0.3470 -0.1794 -0.9462 0.4933 -0.6274 0.3452 -0.0554 -0.4832 66 N45 2pz 0.0705 -0.0389 -0.1823 0.5592 -0.2173 -0.0740 0.0774 -0.0071 -0.0435 67 N45 2pz -0.1400 0.0679 0.6763 -1.4004 0.3829 0.4800 -0.4596 0.0080 0.2708 68 N6 2py -0.3151 -0.0584 0.2889 0.2203 -0.2077 0.0706 -0.0318 0.0236 0.0608 69 N6 2py 0.6185 0.0247 -0.9199 -0.4072 0.5708 -0.3417 0.1420 -0.0909 -0.2505 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1160 2.3377 0.4647 0.9309 1.8311 3.6582 0.0627 0.0314 0.0629 0.0314 2px 2.0908 2.1971 0.0000 0.0000 1.5327 3.6208 0.6064 0.3498 0.5707 1.1762 2pz 2.2664 2.4461 0.0000 0.0000 1.6482 3.2741 1.2616 1.5725 1.1607 0.5897 3d0 1.9557 1.0538 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1188 1.2536 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0478 1.1181 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0921 2.1797 0.0000 0.0000 1.9076 3.2399 1.8296 -0.0148 1.7443 -0.0175 3d2- 1.0360 1.1102 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1292 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8680 14.9394 0.4647 0.9309 6.9419 13.8377 3.7603 1.9388 3.5385 1.7797 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17077560 0.00000000 -2.71821235 Total nuclear -0.00113384 0.00000000 0.79368492 Total 0.16964176 0.00000000 -1.92452743 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.64510082 0.00000000 0.96231345 -214.65571596 0.00000000 -454.39333514 Total nuclear 184.04612900 0.00000000 -0.00003050 184.03777158 0.00000000 456.81936369 Total -30.59897182 0.00000000 0.96228296 -30.61794438 0.00000000 2.42602856 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87942473 0.00000000 1.44347018 119.86350202 0.00000000 -239.74292674 Total nuclear -136.38243864 0.00000000 -0.00004574 -136.39497476 0.00000000 272.77741340 Total -16.50301391 0.00000000 1.44342443 -16.53147275 0.00000000 33.03448666 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000034 0.00000040 0.00000073 VJTIP -0.00000048 -0.00000207 -0.00000255 VJTIM 0.00000391 0.00000071 0.00000461 ATVX -0.00001288 -0.00000352 -0.00001640 AIVX -0.00000574 -0.00000056 -0.00000630 VJAIP -0.00000279 0.00000159 -0.00000120 VJAIM -0.00000284 0.00000127 -0.00000158 BVATP 0.00000030 -0.00000016 0.00000015 BVATM -0.00000012 -0.00000095 -0.00000108 BJATP 0.00000322 -0.00000075 0.00000247 BJATM 0.00000226 -0.00000058 0.00000169 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001483 -0.00000462 -0.00001945 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7808 -4.5242 -3.2141 -3.2093 -2.9658 -2.9642 -1.5563 -1.5326 -0.9709 -0.8942 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0004 0.0004 -0.0004 0.0172 0.0078 -0.0329 -0.0147 2 FE1 1s 0.0010 0.7578 -0.0005 -0.0004 0.0011 -0.0018 0.0361 0.0162 -0.0696 -0.0325 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0030 0.0255 0.0119 -0.0573 -0.0215 4 FE1 1s 0.0020 0.0258 0.0077 0.0034 0.0013 -0.0069 -0.0585 -0.0287 0.0668 -0.0064 5 FE1 1s -0.0077 -0.0160 0.0273 0.0227 -0.0013 0.0047 0.0069 0.0205 -0.0814 0.0738 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0000 -0.0016 0.0033 0.0024 0.0045 -0.0331 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1078 -0.0257 0.0020 -0.0043 -0.0008 -0.0066 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7132 -0.1697 0.0137 -0.0298 -0.0058 -0.0468 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3862 -0.0913 0.0049 -0.0106 -0.0032 -0.0221 10 FE1 2px -0.0025 0.0002 0.0019 -0.0033 -0.0061 -0.0015 -0.0090 0.0198 0.0054 0.0394 11 FE1 2px 0.0008 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0043 -0.0060 -0.0010 -0.0035 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0006 0.0254 -0.1070 -0.0047 -0.0021 0.0075 0.0008 13 FE1 2pz -0.0001 -0.0003 -0.0050 -0.0039 0.1679 -0.7082 -0.0323 -0.0147 0.0530 0.0060 14 FE1 2pz -0.0001 0.0005 -0.0029 -0.0022 0.0932 -0.3906 -0.0135 -0.0059 0.0225 -0.0030 15 FE1 2pz -0.0001 -0.0050 -0.0108 -0.0069 0.0005 -0.0019 0.0139 0.0061 -0.0065 0.0665 16 FE1 2pz 0.0010 0.0034 -0.0082 -0.0064 0.0000 0.0024 -0.0053 -0.0065 0.0237 0.0373 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0077 -0.0001 0.1300 -0.0024 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0005 -0.0021 0.0004 0.0529 -0.0065 19 FE1 3d0 0.0016 0.0025 -0.0010 -0.0014 0.0019 -0.0071 0.0015 -0.0028 0.0152 -0.0862 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0058 -0.0120 -0.0125 -0.0397 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0047 -0.0098 -0.0054 -0.0196 22 FE1 3d1+ 0.0038 0.0000 -0.0008 0.0007 -0.0001 -0.0002 0.0016 -0.0047 -0.0022 -0.0272 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0003 0.0000 -0.0044 0.0092 0.0032 0.0197 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0030 0.0073 0.0010 0.0097 25 FE1 3d2+ 0.0033 -0.0001 0.0007 -0.0022 -0.0007 0.0002 0.0002 -0.0020 -0.0010 -0.0131 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0011 -0.0024 -0.0004 -0.0002 -0.0003 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0017 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0008 -0.0001 -0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0002 0.0003 0.0004 30 FE2 1s 0.4360 -0.0007 0.0009 0.0011 0.0002 -0.0006 0.0190 0.0089 -0.0481 0.0333 31 FE2 1s 0.7786 -0.0013 0.0013 0.0017 0.0000 -0.0002 0.0409 0.0193 -0.1053 0.0707 32 FE2 1s 0.5026 -0.0004 0.0032 0.0025 0.0011 -0.0041 0.0289 0.0137 -0.0837 0.0692 33 FE2 1s 0.0096 -0.0017 -0.0069 -0.0045 -0.0032 0.0117 -0.0921 -0.0431 0.1880 -0.0758 34 FE2 1s 0.0029 0.0082 -0.0301 -0.0235 0.0015 -0.0044 0.0089 -0.0129 0.0179 -0.0544 35 FE2 1s 0.0009 0.0006 -0.0029 -0.0025 0.0001 0.0007 -0.0010 -0.0015 0.0088 0.0178 36 FE2 2px 0.0000 0.0000 0.0672 -0.0904 0.0002 0.0001 0.0018 -0.0040 -0.0005 -0.0062 37 FE2 2px 0.0000 0.0000 0.4465 -0.6015 0.0010 0.0004 0.0128 -0.0282 -0.0033 -0.0445 38 FE2 2px 0.0007 0.0000 0.2275 -0.3067 0.0006 0.0002 0.0041 -0.0082 -0.0022 -0.0206 39 FE2 2px 0.0020 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0107 0.0222 0.0031 0.0424 40 FE2 2px -0.0051 0.0001 -0.0011 -0.0002 -0.0002 -0.0001 -0.0065 0.0113 0.0098 0.0721 41 FE2 2pz -0.0002 0.0000 0.0902 0.0670 0.0004 -0.0014 0.0046 0.0021 -0.0073 -0.0034 42 FE2 2pz -0.0015 0.0002 0.5999 0.4454 0.0024 -0.0096 0.0323 0.0145 -0.0524 -0.0243 43 FE2 2pz -0.0018 0.0000 0.3087 0.2293 0.0012 -0.0048 0.0099 0.0045 -0.0094 -0.0275 44 FE2 2pz 0.0000 -0.0027 -0.0119 -0.0082 -0.0026 0.0097 -0.0360 -0.0177 0.0312 0.1346 45 FE2 2pz 0.0005 0.0021 -0.0084 -0.0068 0.0004 -0.0015 0.0004 -0.0028 -0.0201 0.0798 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0002 0.0001 -0.0001 -0.0018 -0.0003 0.0301 0.0116 47 FE2 3d0 0.0017 -0.0002 -0.0020 -0.0016 -0.0012 0.0044 -0.0028 -0.0015 0.0202 0.0047 48 FE2 3d0 -0.0075 -0.0018 -0.0045 0.0015 -0.0009 0.0031 0.0007 0.0053 -0.0151 0.0876 49 FE2 3d1+ 0.0076 -0.0001 -0.0010 0.0028 0.0000 0.0000 -0.0011 0.0077 -0.0012 0.0257 50 FE2 3d1+ 0.0045 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0014 0.0067 -0.0022 0.0003 51 FE2 3d1+ 0.0064 -0.0002 -0.0017 0.0028 0.0004 0.0001 0.0057 -0.0119 -0.0069 -0.0478 52 FE2 3d2+ 0.0072 -0.0001 0.0000 0.0013 0.0004 0.0001 0.0001 0.0043 -0.0055 -0.0088 53 FE2 3d2+ 0.0041 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0001 0.0034 -0.0039 -0.0136 54 FE2 3d2+ 0.0016 0.0001 -0.0005 0.0012 -0.0006 -0.0002 0.0005 0.0013 0.0015 -0.0101 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0007 0.0002 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0016 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0008 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0005 -0.0001 59 H1 1s -0.0018 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.1001 0.0661 -0.1322 -0.1485 60 H1 1s -0.0027 -0.0008 0.0000 0.0013 0.0005 0.0000 -0.0077 0.0144 -0.0481 -0.0458 61 H23 1s 0.0022 0.0001 0.0000 -0.0003 -0.0001 0.0002 -0.0728 -0.1427 -0.2265 0.1351 62 H23 1s 0.0026 -0.0018 0.0022 0.0005 0.0000 -0.0006 0.0034 -0.0156 -0.0879 0.0174 63 O1 1s -0.0025 -0.0006 -0.0033 0.0007 0.0040 -0.0020 0.3747 -0.2221 -0.0120 -0.0530 64 O1 1s 0.0015 -0.0007 0.0064 -0.0010 -0.0043 0.0009 -0.4417 0.2686 0.0235 0.1058 65 O1 2px -0.0056 -0.0004 -0.0039 0.0001 0.0034 -0.0018 -0.0345 0.0370 -0.2864 -0.3215 66 O1 2px -0.0046 0.0006 -0.0033 -0.0017 0.0021 -0.0020 -0.0149 0.0157 -0.2317 -0.2738 67 O1 2px 0.0014 0.0018 0.0000 -0.0006 0.0003 0.0008 -0.0238 0.0027 -0.0217 -0.0743 68 O1 2pz -0.0111 0.0007 -0.0038 -0.0003 -0.0036 0.0011 -0.0122 0.0209 0.0104 0.1705 69 O1 2pz -0.0079 -0.0002 -0.0040 0.0003 -0.0032 0.0008 -0.0090 0.0140 0.0120 0.1342 70 O1 2pz -0.0019 0.0018 -0.0042 -0.0018 0.0014 -0.0032 -0.0052 0.0087 0.0374 -0.0361 71 O1 3d0 0.0002 0.0001 0.0001 -0.0005 -0.0003 -0.0004 0.0047 -0.0032 0.0060 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0015 -0.0004 0.0014 -0.0007 -0.0007 0.0004 0.0024 0.0016 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0152 0.0092 -0.0074 -0.0089 74 O23 1s 0.0010 -0.0012 -0.0015 -0.0038 -0.0018 -0.0064 0.3093 0.5310 -0.0084 0.0246 75 O23 1s 0.0000 -0.0011 0.0033 0.0084 0.0035 0.0043 -0.3580 -0.6296 0.0198 -0.0694 76 O23 2px -0.0013 0.0006 0.0013 0.0015 0.0000 0.0026 0.0006 0.0286 0.2535 -0.0380 77 O23 2px 0.0000 -0.0005 0.0032 0.0004 -0.0013 0.0018 -0.0001 0.0090 0.2013 -0.0528 78 O23 2px 0.0063 -0.0020 0.0018 -0.0014 0.0012 -0.0005 0.0160 0.0067 0.0080 -0.0884 79 O23 2py -0.0039 0.0010 0.0014 0.0041 0.0019 0.0050 0.0058 0.0423 0.4168 -0.3048 80 O23 2py -0.0015 -0.0007 0.0031 0.0035 0.0019 0.0036 0.0007 0.0173 0.3341 -0.2643 81 O23 2py -0.0017 -0.0035 0.0015 0.0008 0.0004 -0.0015 0.0255 0.0280 0.0174 -0.0439 82 O23 2pz 0.0067 0.0007 -0.0009 -0.0028 0.0021 0.0044 0.0126 -0.0135 -0.0389 0.0794 83 O23 2pz 0.0052 -0.0008 -0.0007 -0.0044 0.0023 0.0035 0.0087 -0.0072 -0.0227 0.0713 84 O23 2pz 0.0121 0.0031 -0.0060 -0.0088 0.0008 -0.0062 0.0104 -0.0214 0.0501 -0.2557 85 O23 3d2- 0.0005 0.0003 0.0009 0.0006 -0.0003 0.0014 -0.0108 -0.0185 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0005 -0.0005 -0.0020 0.0010 0.0019 0.0006 0.0010 -0.0032 0.0053 87 O23 3d0 0.0000 0.0002 -0.0007 0.0000 0.0006 -0.0005 0.0033 0.0066 0.0102 -0.0081 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0005 -0.0002 0.0009 0.0002 0.0002 -0.0020 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0060 0.0113 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0008 -0.0018 -0.0012 -0.0012 0.0071 0.0093 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0004 0.0015 0.0016 0.0023 -0.0160 -0.0230 92 N12 2px -0.0011 -0.0005 -0.0009 -0.0002 0.0019 0.0013 0.0042 -0.0034 -0.0104 -0.0377 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0035 0.0027 -0.0282 -0.0428 94 N12 2py 0.0009 -0.0006 -0.0012 -0.0018 0.0008 0.0013 0.0023 0.0026 -0.0145 -0.0570 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0008 0.0019 0.0031 0.0025 -0.0214 -0.0363 96 N12 2pz -0.0013 -0.0012 0.0008 0.0002 0.0002 0.0045 0.0005 0.0032 -0.0227 -0.0274 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 -0.0001 0.0029 0.0043 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0007 -0.0017 -0.0003 0.0086 0.0118 99 N3 2px -0.0004 -0.0015 0.0008 0.0003 -0.0005 0.0014 -0.0004 -0.0002 -0.0016 0.0141 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0006 0.0030 0.0007 -0.0133 -0.0215 101 N3 2pz 0.0012 -0.0015 0.0001 0.0005 -0.0036 0.0018 0.0037 0.0002 -0.0161 -0.0265 102 N45 1s -0.0001 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0040 0.0023 0.0222 -0.0284 103 N45 2px 0.0043 -0.0001 0.0008 0.0023 0.0001 0.0000 0.0083 -0.0069 -0.0521 0.0686 104 N45 2px 0.0041 -0.0003 0.0009 0.0047 0.0007 0.0006 0.0145 -0.0190 -0.0483 0.0199 105 N45 2py 0.0073 -0.0001 0.0013 0.0041 0.0002 0.0000 0.0149 -0.0130 -0.0901 0.1167 106 N45 2py 0.0029 -0.0002 0.0019 0.0057 -0.0004 0.0006 0.0127 -0.0081 -0.0691 0.0944 107 N45 2pz -0.0059 0.0001 -0.0009 -0.0034 -0.0002 0.0000 -0.0128 0.0104 0.0740 -0.0925 108 N45 2pz -0.0083 0.0003 -0.0031 -0.0029 -0.0002 -0.0003 -0.0045 0.0172 0.0712 -0.1020 109 N6 1s 0.0026 -0.0001 -0.0016 0.0007 0.0000 0.0001 0.0013 -0.0040 0.0073 -0.0426 110 N6 2px 0.0090 -0.0002 -0.0025 0.0022 0.0002 0.0002 0.0089 -0.0205 0.0329 -0.2119 111 N6 2px 0.0115 -0.0001 -0.0027 0.0020 0.0003 -0.0002 0.0114 -0.0249 0.0211 -0.2144 112 N6 2pz 0.0064 -0.0001 -0.0017 0.0016 0.0002 0.0001 0.0062 -0.0149 0.0232 -0.1502 113 N6 2pz 0.0068 -0.0001 -0.0029 0.0022 0.0003 0.0000 0.0104 -0.0148 0.0203 -0.1653 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8806 -0.8108 -0.8000 -0.7677 -0.7555 -0.7247 -0.7122 -0.8887 -0.8262 -1.1127 1 FE1 1s -0.0282 -0.0375 0.0184 0.0014 0.0115 -0.0054 0.0035 -0.0003 -0.0003 -0.0012 2 FE1 1s -0.0614 -0.0707 0.0352 0.0021 0.0202 -0.0101 0.0051 -0.0006 -0.0001 -0.0020 3 FE1 1s -0.0437 -0.0990 0.0459 0.0074 0.0403 -0.0236 0.0087 -0.0007 -0.0021 -0.0061 4 FE1 1s -0.0030 0.0625 0.0048 0.0327 0.0707 0.1755 0.1104 0.0048 0.0068 0.0201 5 FE1 1s 0.0391 -0.1580 -0.1115 -0.1398 -0.3009 -0.3610 -0.2186 -0.0199 0.0131 0.0238 6 FE1 1s -0.0569 0.0026 -0.0035 -0.0014 0.0320 -0.0010 0.0644 -0.0028 -0.0035 0.0047 7 FE1 2px 0.0043 -0.0031 -0.0041 0.0060 -0.0005 0.0044 -0.0032 0.0004 -0.0024 0.0005 8 FE1 2px 0.0303 -0.0222 -0.0295 0.0427 -0.0039 0.0315 -0.0229 0.0031 -0.0171 0.0036 9 FE1 2px 0.0129 -0.0118 -0.0071 0.0275 0.0049 0.0303 -0.0299 0.0030 -0.0022 0.0017 10 FE1 2px -0.0251 0.0236 0.0326 -0.0034 0.0027 -0.0172 0.0025 -0.0135 0.0722 -0.0064 11 FE1 2px 0.0169 0.0521 0.0152 -0.1154 -0.0306 -0.1306 0.1373 -0.0038 -0.0550 -0.0020 12 FE1 2pz 0.0021 -0.0033 0.0022 0.0028 0.0071 0.0022 0.0043 -0.0001 0.0003 -0.0001 13 FE1 2pz 0.0152 -0.0231 0.0153 0.0197 0.0502 0.0155 0.0304 -0.0004 0.0025 -0.0006 14 FE1 2pz -0.0050 -0.0314 0.0204 0.0195 0.0548 0.0196 0.0386 -0.0003 0.0016 0.0011 15 FE1 2pz 0.1201 0.0455 -0.0541 -0.0738 -0.2121 -0.1561 -0.1939 0.0030 -0.0146 -0.0254 16 FE1 2pz 0.0862 0.1150 -0.0301 0.0047 -0.0912 0.0430 -0.1191 0.0090 0.0017 -0.0136 17 FE1 3d0 -0.0263 -0.1925 0.1145 -0.2043 -0.4800 0.5210 0.2673 -0.0235 0.0563 0.0352 18 FE1 3d0 -0.0191 -0.0735 0.0437 -0.0816 -0.1873 0.2129 0.1176 -0.0095 0.0192 0.0201 19 FE1 3d0 -0.1260 0.0640 0.0226 0.0709 0.0900 0.2012 0.0795 0.0050 0.0152 0.0055 20 FE1 3d1+ 0.0297 0.0071 -0.0337 0.0060 0.0253 -0.0649 0.0137 -0.2936 0.3944 0.0232 21 FE1 3d1+ 0.0156 0.0058 -0.0219 -0.0124 0.0027 -0.0527 0.0359 -0.0973 0.1167 0.0102 22 FE1 3d1+ 0.0197 0.0101 0.0101 -0.1493 -0.0070 -0.1396 0.1692 -0.0086 -0.1287 0.0005 23 FE1 3d2+ -0.0145 0.0112 0.0370 0.0336 -0.0134 0.0099 -0.0160 -0.8109 -0.2926 0.0025 24 FE1 3d2+ -0.0071 0.0047 0.0232 0.0379 -0.0096 0.0189 -0.0242 -0.2499 -0.0762 0.0011 25 FE1 3d2+ -0.0019 0.0097 0.0787 -0.0180 0.0375 0.0227 -0.0290 0.0167 -0.0230 -0.0028 26 FE1 4f0 0.0005 0.0008 -0.0003 0.0001 0.0011 -0.0002 0.0012 0.0000 -0.0001 0.0002 27 FE1 4f1+ -0.0008 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0006 0.0000 28 FE1 4f2+ 0.0008 -0.0003 -0.0014 -0.0009 0.0004 0.0009 -0.0011 -0.0003 -0.0005 -0.0001 29 FE1 4f3+ 0.0006 0.0004 -0.0001 0.0004 0.0010 0.0007 0.0010 -0.0002 0.0000 0.0001 30 FE2 1s 0.0427 0.0013 0.0017 0.0018 0.0053 0.0104 0.0107 -0.0038 0.0161 0.0036 31 FE2 1s 0.0894 0.0089 0.0000 0.0042 0.0100 0.0224 0.0220 -0.0072 0.0304 0.0073 32 FE2 1s 0.0921 -0.0176 0.0169 0.0037 0.0173 0.0240 0.0283 -0.0047 0.0197 0.0063 33 FE2 1s -0.0813 -0.1302 0.0070 -0.0606 -0.1163 -0.1864 -0.1582 0.0014 -0.0163 -0.0312 34 FE2 1s -0.0165 0.2162 0.0911 0.1515 0.2854 0.3767 0.2042 0.0193 -0.0069 -0.0231 35 FE2 1s 0.0356 0.0250 -0.0111 -0.0081 -0.0424 -0.0056 -0.0636 0.0026 -0.0002 -0.0040 36 FE2 2px 0.0039 0.0052 0.0109 -0.0019 0.0003 -0.0003 -0.0007 0.0002 0.0017 0.0002 37 FE2 2px 0.0280 0.0374 0.0785 -0.0134 0.0022 -0.0024 -0.0053 0.0017 0.0122 0.0013 38 FE2 2px 0.0144 0.0184 0.0386 -0.0084 0.0047 0.0055 -0.0076 0.0049 -0.0124 -0.0006 39 FE2 2px -0.0238 -0.0611 -0.1288 -0.0181 -0.0083 -0.0261 0.0427 -0.0082 -0.0712 -0.0012 40 FE2 2px -0.0572 -0.0728 -0.1442 0.0859 -0.0281 0.0022 -0.0018 -0.0267 0.1321 -0.0012 41 FE2 2pz -0.0065 0.0082 -0.0031 0.0014 0.0021 0.0027 0.0026 -0.0001 0.0006 -0.0002 42 FE2 2pz -0.0469 0.0592 -0.0227 0.0103 0.0150 0.0194 0.0186 -0.0008 0.0043 -0.0014 43 FE2 2pz -0.0457 0.0378 -0.0149 0.0072 0.0116 0.0185 0.0193 -0.0007 0.0016 0.0033 44 FE2 2pz 0.2365 -0.1608 0.0542 -0.0616 -0.1331 -0.1556 -0.1536 0.0042 -0.0134 -0.0286 45 FE2 2pz 0.1332 -0.0324 0.0384 -0.0043 0.0087 0.0199 -0.0323 0.0034 -0.0017 -0.0072 46 FE2 3d0 0.0167 0.0203 -0.0027 0.0053 0.0117 0.0475 0.0433 0.0082 0.0146 -0.4506 47 FE2 3d0 0.0120 0.0164 -0.0050 0.0005 -0.0035 0.0155 0.0081 0.0025 0.0033 -0.1134 48 FE2 3d0 0.1249 -0.0025 -0.0445 -0.0268 -0.1394 -0.0894 -0.0453 -0.0017 0.0091 0.0014 49 FE2 3d1+ -0.0082 0.0048 0.0014 -0.0223 0.0149 0.0184 -0.0087 0.0364 -0.1905 0.3315 50 FE2 3d1+ 0.0041 0.0164 0.0259 -0.0280 0.0135 0.0133 -0.0093 0.0208 -0.1153 0.0790 51 FE2 3d1+ 0.0453 0.0422 0.1015 -0.1194 0.0210 -0.0401 0.0354 0.0191 -0.1607 -0.0111 52 FE2 3d2+ 0.0130 -0.0027 -0.0047 0.0448 -0.0254 -0.0135 0.0280 -0.0030 -0.0700 -0.7103 53 FE2 3d2+ 0.0163 0.0075 0.0165 0.0198 -0.0147 -0.0099 0.0198 0.0092 -0.0682 -0.1674 54 FE2 3d2+ -0.0061 0.0121 -0.0033 0.0722 0.0043 0.0798 -0.0682 0.0170 -0.0229 0.0191 55 FE2 4f0 0.0003 0.0014 0.0003 -0.0001 0.0001 0.0019 0.0014 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0001 0.0002 0.0004 -0.0003 57 FE2 4f2+ -0.0010 -0.0005 -0.0013 0.0020 -0.0010 -0.0006 0.0010 0.0002 -0.0007 0.0009 58 FE2 4f3+ 0.0000 -0.0014 0.0004 -0.0003 -0.0005 -0.0011 -0.0011 0.0001 -0.0002 -0.0002 59 H1 1s 0.0634 -0.0019 -0.0152 -0.0414 -0.0082 0.0365 -0.0038 -0.0114 0.0370 -0.0006 60 H1 1s -0.0011 0.0136 -0.0709 -0.0422 -0.0304 -0.0283 0.0528 -0.0193 0.0358 -0.0017 61 H23 1s -0.1427 0.0207 0.0127 0.0097 -0.0703 0.0244 0.0283 0.0100 -0.0311 -0.0123 62 H23 1s -0.0684 0.0780 0.0256 0.0234 -0.0474 0.0645 -0.0603 0.0186 -0.0318 -0.0001 63 O1 1s 0.0130 0.0007 -0.0319 -0.0298 -0.0103 0.0040 0.0001 -0.0200 0.0183 -0.0041 64 O1 1s -0.0382 0.0016 0.0134 0.0548 -0.0025 -0.0714 0.0518 0.0277 0.0166 0.0151 65 O1 2px 0.1322 0.0016 -0.0465 -0.0866 -0.0155 0.0602 -0.0065 -0.0344 0.0954 -0.0025 66 O1 2px 0.1267 -0.0083 -0.0062 -0.0654 -0.0058 0.0811 -0.0182 -0.0270 0.0532 -0.0064 67 O1 2px 0.0550 -0.0128 0.0746 0.0154 0.0146 0.0808 -0.0659 0.0098 -0.0329 -0.0006 68 O1 2pz 0.0393 0.2969 0.2458 -0.0138 0.1235 0.1168 0.0969 -0.0302 0.2889 0.0032 69 O1 2pz 0.0366 0.2483 0.2132 -0.0351 0.0994 0.0834 0.0855 -0.0149 0.2278 -0.0008 70 O1 2pz -0.1819 0.0466 -0.0123 0.1962 0.1803 0.2625 0.0691 -0.0074 0.1419 0.0080 71 O1 3d0 -0.0041 -0.0012 -0.0016 0.0032 -0.0004 -0.0043 -0.0003 -0.0003 -0.0036 -0.0002 72 O1 3d1+ -0.0040 -0.0026 -0.0011 0.0031 0.0004 0.0014 -0.0008 0.0005 0.0025 0.0001 73 O1 3d2+ 0.0044 -0.0013 -0.0008 -0.0022 -0.0016 0.0025 0.0008 -0.0007 0.0016 -0.0001 74 O23 1s -0.0589 0.0341 0.0116 0.0117 -0.0426 0.0075 -0.0236 0.0187 -0.0104 -0.0021 75 O23 1s 0.1002 -0.0190 -0.0011 -0.0093 0.1024 0.0210 -0.0455 -0.0269 -0.0286 -0.0009 76 O23 2px 0.0846 -0.0810 -0.1838 -0.5301 0.3710 0.1855 -0.2458 -0.0857 0.0348 -0.0715 77 O23 2px 0.0728 -0.0430 -0.1413 -0.4344 0.3127 0.1630 -0.2286 -0.0834 0.0106 -0.0660 78 O23 2px 0.0378 0.0464 0.1033 -0.0295 0.1094 0.1768 -0.2293 0.0244 -0.0813 0.0015 79 O23 2py 0.3163 -0.0263 0.0754 0.2740 -0.0553 -0.1550 0.1047 0.0129 0.0730 0.0668 80 O23 2py 0.2565 0.0126 0.0583 0.2250 -0.0540 -0.1372 0.0533 0.0185 0.0327 0.0650 81 O23 2py 0.0328 0.0336 -0.0169 0.0178 -0.0207 -0.0767 0.0414 -0.0060 -0.0037 0.0061 82 O23 2pz 0.2923 0.1843 -0.3959 0.1711 0.1907 0.3092 0.3498 0.0118 -0.2322 0.0626 83 O23 2pz 0.2372 0.1335 -0.3359 0.1568 0.1472 0.2658 0.2659 -0.0025 -0.1804 0.0588 84 O23 2pz -0.2271 0.1701 0.1255 0.0396 0.4029 0.2781 0.4535 0.0146 -0.1406 0.0004 85 O23 3d2- -0.0072 -0.0005 0.0021 0.0010 -0.0049 0.0019 0.0037 0.0017 -0.0015 -0.0002 86 O23 3d1- 0.0012 0.0011 -0.0035 0.0011 -0.0008 0.0015 -0.0040 -0.0009 0.0027 -0.0004 87 O23 3d0 0.0049 -0.0007 0.0017 -0.0016 0.0036 -0.0043 -0.0056 0.0005 0.0026 0.0004 88 O23 3d1+ 0.0019 0.0014 -0.0002 0.0031 -0.0021 -0.0015 0.0016 0.0022 0.0008 -0.0003 89 O23 3d2+ 0.0027 0.0003 -0.0007 0.0017 0.0014 -0.0026 -0.0002 0.0019 0.0001 0.0011 90 N12 1s 0.0208 0.0658 -0.0405 -0.0569 -0.0733 -0.0603 0.0021 -0.0010 -0.0100 -0.0007 91 N12 2px -0.0512 -0.1513 0.1000 0.1404 0.1790 0.1428 -0.0089 -0.0033 0.0299 0.0019 92 N12 2px -0.0581 -0.1529 0.0804 0.2191 0.1809 0.2437 -0.0881 0.0184 0.0712 0.0015 93 N12 2py -0.0868 -0.2674 0.1667 0.2468 0.3116 0.2558 -0.0202 0.0153 0.0460 0.0031 94 N12 2py -0.1016 -0.2240 0.1782 0.2334 0.2976 0.2789 -0.0113 0.0153 0.0560 0.0018 95 N12 2pz -0.0722 -0.2218 0.1393 0.1977 0.2374 0.2182 -0.0125 0.0041 0.0382 0.0038 96 N12 2pz -0.0754 -0.2696 0.1601 0.2364 0.3227 0.2313 0.0116 0.0119 0.0731 0.0070 97 N3 1s 0.0081 0.0230 -0.0109 0.0307 -0.0251 0.0380 -0.0785 0.0022 0.0096 -0.0019 98 N3 2px 0.0229 0.0601 -0.0277 0.0782 -0.0746 0.1080 -0.2081 0.0095 0.0235 -0.0045 99 N3 2px 0.0273 0.0209 -0.0085 0.1040 -0.0441 0.1141 -0.2292 0.0162 0.0477 -0.0038 100 N3 2pz -0.0438 -0.1150 0.0525 -0.1677 0.1292 -0.2064 0.4187 -0.0172 -0.0582 0.0091 101 N3 2pz -0.0415 -0.1428 0.0718 -0.2028 0.1715 -0.2624 0.5186 -0.0302 -0.1077 0.0100 102 N45 1s -0.0850 0.0295 -0.0641 0.0254 0.0020 0.0133 0.0248 -0.0089 0.0410 0.0033 103 N45 2px 0.2112 -0.0729 0.1540 -0.0597 -0.0096 -0.0338 -0.0613 0.0222 -0.1035 -0.0099 104 N45 2px 0.2242 -0.0081 0.2406 -0.1248 -0.0054 -0.0473 -0.0566 0.0328 -0.1653 -0.0061 105 N45 2py 0.3656 -0.1176 0.2836 -0.1121 -0.0125 -0.0565 -0.1117 0.0398 -0.1775 -0.0076 106 N45 2py 0.3087 -0.0850 0.2158 -0.0735 -0.0389 -0.0412 -0.1118 0.0365 -0.1529 -0.0044 107 N45 2pz -0.2976 0.0893 -0.2312 0.0868 0.0101 0.0426 0.0850 -0.0334 0.1460 0.0133 108 N45 2pz -0.3337 0.1604 -0.2704 0.1437 0.0089 0.0908 0.1442 -0.0349 0.1748 0.0086 109 N6 1s -0.0200 0.0473 0.0336 -0.0130 0.0118 0.0158 0.0024 0.0092 -0.0434 -0.0006 110 N6 2px -0.0962 0.2349 0.1733 -0.0623 0.0613 0.0808 0.0106 0.0468 -0.2138 -0.0013 111 N6 2px -0.0633 0.2284 0.2184 -0.0671 0.0789 0.0918 0.0022 0.0521 -0.2347 0.0025 112 N6 2pz -0.0652 0.1643 0.1283 -0.0431 0.0408 0.0537 0.0051 0.0341 -0.1517 -0.0011 113 N6 2pz -0.0703 0.1999 0.1278 -0.0600 0.0506 0.0650 0.0367 0.0362 -0.1710 0.0002 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8433 -0.9637 -0.2292 -0.1984 -0.1735 -0.1613 -0.1411 -0.1317 -0.1042 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0061 -0.0169 -0.0015 0.0000 0.0003 0.0008 -0.0236 2 FE1 1s -0.0057 -0.0031 -0.0007 0.0166 -0.0361 -0.0022 0.0035 0.0005 0.0034 -0.0524 3 FE1 1s -0.0020 -0.0114 -0.0008 -0.0006 -0.0391 -0.0078 -0.0131 0.0016 -0.0049 -0.0499 4 FE1 1s -0.0008 0.0405 -0.0071 -0.0277 0.3460 0.0725 0.1035 -0.0684 0.1103 0.6359 5 FE1 1s 0.0454 0.0060 0.0622 -1.7903 -1.9759 -0.5749 0.3895 0.3020 -3.3400 -0.3297 6 FE1 1s 0.0075 0.0054 0.0030 -0.0804 0.6388 0.0579 -0.8256 -0.1086 -3.5058 -2.0461 7 FE1 2px 0.0005 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0021 0.0004 0.0005 8 FE1 2px 0.0035 -0.0020 -0.0017 0.0007 -0.0010 0.0125 -0.0008 -0.0148 0.0030 0.0035 9 FE1 2px -0.0074 -0.0004 -0.0019 0.0012 0.0042 -0.0104 -0.0025 -0.0003 0.0036 0.0061 10 FE1 2px 0.0128 -0.0025 0.0431 -0.0109 -0.0476 0.2759 0.0128 -0.0609 -0.0128 -0.0484 11 FE1 2px 0.0135 -0.0031 -0.0137 -0.0585 0.0214 0.1533 -0.3377 2.1953 0.0436 -0.1253 12 FE1 2pz -0.0003 -0.0003 0.0000 -0.0011 -0.0007 -0.0004 0.0032 0.0004 -0.0026 0.0004 13 FE1 2pz -0.0024 -0.0023 0.0001 -0.0079 -0.0051 -0.0027 0.0232 0.0029 -0.0190 0.0030 14 FE1 2pz 0.0002 0.0018 0.0007 -0.0108 0.0165 0.0024 -0.0107 -0.0023 0.0007 0.0268 15 FE1 2pz 0.0074 -0.0451 -0.0012 0.0483 -0.1932 -0.0455 0.1931 0.0671 -0.1225 -0.3349 16 FE1 2pz -0.0167 -0.0141 -0.0140 0.6082 0.8219 0.2671 -1.2131 -0.2611 2.5424 1.2790 17 FE1 3d0 -0.0414 0.0560 0.0080 -0.0005 -0.0201 -0.0051 0.0229 0.0043 -0.0200 -0.0268 18 FE1 3d0 -0.0106 0.0317 0.0044 0.0138 -0.0029 -0.0044 0.0111 0.0019 0.0072 -0.0180 19 FE1 3d0 -0.0238 0.0182 -0.0095 0.0990 0.1422 0.0771 0.0458 -0.0223 -0.0186 0.1158 20 FE1 3d1+ -0.7284 -0.0260 -0.0075 -0.0004 0.0035 -0.0088 -0.0066 -0.0202 0.0060 0.0069 21 FE1 3d1+ -0.2360 -0.0103 -0.0046 -0.0003 0.0029 -0.0167 -0.0062 0.0025 0.0036 0.0024 22 FE1 3d1+ 0.0408 0.0053 -0.0522 0.0117 0.0204 -0.0419 0.1053 -0.3729 -0.0294 0.0880 23 FE1 3d2+ 0.1922 -0.0109 -0.0120 -0.0006 -0.0035 0.0151 0.0062 -0.0015 -0.0048 -0.0022 24 FE1 3d2+ 0.0589 -0.0043 0.0031 -0.0015 -0.0061 0.0054 0.0006 -0.0103 -0.0025 -0.0109 25 FE1 3d2+ -0.0633 0.0056 -0.0451 0.0048 0.0437 0.0858 0.0094 0.2051 0.0046 0.1333 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0105 0.0015 -0.0014 0.0163 -0.0123 0.0001 -0.0105 0.0008 0.0139 -0.0303 31 FE2 1s 0.0200 0.0024 -0.0030 0.0404 -0.0275 -0.0005 -0.0194 0.0022 0.0313 -0.0717 32 FE2 1s 0.0123 0.0076 -0.0020 0.0221 -0.0276 0.0028 -0.0396 -0.0001 0.0321 -0.0561 33 FE2 1s 0.0014 -0.0536 0.0137 -0.2563 0.1455 0.0046 0.1235 -0.0116 -0.2652 0.4332 34 FE2 1s -0.0494 -0.0041 -0.0619 1.5194 1.6088 0.5754 -1.2394 -0.3260 2.7246 2.7080 35 FE2 1s -0.0057 -0.0041 -0.0042 -0.5164 0.1701 0.0105 1.1743 0.0813 3.9254 0.3965 36 FE2 2px 0.0012 -0.0003 0.0022 -0.0002 -0.0006 0.0034 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0089 -0.0024 0.0164 -0.0013 -0.0047 0.0251 -0.0007 -0.0003 -0.0024 -0.0008 38 FE2 2px -0.0091 0.0008 -0.0108 -0.0021 -0.0011 -0.0041 -0.0051 0.0113 -0.0007 -0.0001 39 FE2 2px -0.0073 0.0094 -0.0377 0.0369 0.0169 0.1400 0.1017 -0.2149 0.0089 -0.0101 40 FE2 2px 0.0780 -0.0075 0.0791 -0.0141 0.0522 -1.7391 -0.0257 -1.3704 -0.0009 0.0132 41 FE2 2pz 0.0005 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0007 42 FE2 2pz 0.0034 -0.0035 0.0000 -0.0144 -0.0151 -0.0015 -0.0083 -0.0024 -0.0044 -0.0048 43 FE2 2pz 0.0012 0.0054 0.0006 0.0312 0.0010 -0.0019 0.0143 0.0008 0.0183 -0.0301 44 FE2 2pz 0.0013 -0.0493 -0.0045 -0.3516 -0.0999 0.0236 -0.2828 -0.0008 -0.1561 0.2751 45 FE2 2pz -0.0079 -0.0051 -0.0129 1.3399 1.3211 0.1257 0.8404 0.0213 1.9268 0.6839 46 FE2 3d0 0.0145 -0.7674 -0.0773 0.0195 0.0160 -0.0007 0.0177 -0.0002 0.0205 0.0040 47 FE2 3d0 0.0036 -0.2109 -0.0198 0.0007 -0.0034 0.0013 0.0126 -0.0025 0.0012 0.0033 48 FE2 3d0 0.0253 -0.0142 0.0302 -0.1420 -0.1009 -0.0833 0.0470 0.1116 -0.2248 -0.0871 49 FE2 3d1+ -0.1088 -0.2707 0.7825 0.0034 0.0027 -0.0174 0.0025 -0.0205 0.0047 -0.0002 50 FE2 3d1+ -0.0714 -0.0694 0.1509 -0.0003 -0.0016 0.0124 0.0012 -0.0056 -0.0005 -0.0022 51 FE2 3d1+ -0.0588 0.0139 -0.1252 -0.0170 -0.0018 -0.2547 0.0376 -0.2470 -0.0385 -0.0077 52 FE2 3d2+ -0.0747 0.3641 0.4276 0.0001 -0.0016 0.0099 0.0003 -0.0056 -0.0016 0.0039 53 FE2 3d2+ -0.0439 0.0947 0.0754 -0.0029 -0.0051 0.0107 0.0000 0.0068 -0.0038 -0.0051 54 FE2 3d2+ -0.0567 -0.0007 -0.0486 0.0280 0.0415 -0.1411 -0.0035 -0.1740 0.0384 0.0769 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0002 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ -0.0006 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 0.0000 -0.0006 -0.0001 0.0000 -0.0004 59 H1 1s 0.0502 -0.0125 0.0284 -0.0073 0.0187 -0.0042 0.0188 0.0097 -0.0187 0.0358 60 H1 1s 0.0705 -0.0072 0.0454 0.0380 -0.0552 -0.0683 -0.0442 -0.0004 0.0763 -0.1650 61 H23 1s -0.0484 -0.0134 -0.0308 -0.0145 0.0305 0.0037 0.0335 -0.0044 -0.0321 0.0707 62 H23 1s -0.0689 0.0004 -0.0456 0.0967 -0.0706 0.0368 -0.0096 -0.0012 0.1411 -0.3159 63 O1 1s 0.0612 -0.0061 0.0455 -0.0224 0.0442 -0.0325 0.0288 0.0252 -0.0242 0.0528 64 O1 1s -0.0724 0.0073 -0.0553 0.0759 -0.1435 0.1734 -0.0721 -0.1106 0.0868 -0.2066 65 O1 2px 0.1180 -0.0236 0.0730 0.0189 -0.0305 0.0511 -0.0074 -0.0426 0.0176 -0.0184 66 O1 2px 0.1034 -0.0250 0.0703 -0.0090 -0.0359 0.1036 -0.0338 -0.0786 0.0119 0.0041 67 O1 2px -0.0150 -0.0009 -0.0080 -0.1541 0.1876 0.3686 0.1637 -0.0520 -0.2658 0.5865 68 O1 2pz 0.1204 0.0410 0.1178 -0.0190 -0.0037 -0.0400 0.0296 -0.0463 -0.0053 0.0213 69 O1 2pz 0.0761 0.0384 0.0996 -0.0250 0.0025 -0.0533 0.0535 -0.0595 -0.0158 0.0441 70 O1 2pz 0.0092 0.0129 0.0515 0.1990 0.1541 -0.1480 -0.1381 -0.5180 0.2488 0.0347 71 O1 3d0 -0.0036 0.0007 -0.0022 -0.0008 0.0008 -0.0036 -0.0019 0.0019 0.0007 0.0003 72 O1 3d1+ -0.0023 0.0003 0.0022 0.0010 0.0011 0.0007 -0.0006 0.0013 0.0008 0.0001 73 O1 3d2+ 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-0.0123 0.0102 0.0035 -0.0284 -0.0782 0.0734 0.0858 97 N3 1s -0.0076 -0.0008 0.0011 0.0043 -0.0121 -0.0084 0.0063 0.0096 -0.0033 -0.0160 98 N3 2px -0.0169 -0.0011 0.0026 0.0069 0.0031 -0.0067 -0.0366 -0.0001 0.0326 0.0140 99 N3 2px -0.0513 -0.0006 0.0030 -0.0067 0.0314 0.0189 -0.0841 -0.1514 0.0923 0.0657 100 N3 2pz 0.0534 0.0044 -0.0048 -0.0104 0.0181 0.0141 0.0043 0.0075 0.0073 0.0515 101 N3 2pz 0.0893 0.0067 -0.0149 -0.0239 0.0012 0.0082 0.0479 0.0749 -0.0281 0.0589 102 N45 1s 0.0262 0.0012 0.0210 0.0441 -0.0015 0.0140 0.0085 0.0053 0.0236 -0.0397 103 N45 2px -0.0647 0.0019 -0.0600 -0.0141 0.0311 -0.0962 0.0201 -0.0338 -0.0067 0.0306 104 N45 2px -0.0882 0.0009 -0.1072 0.0336 0.0618 -0.0964 0.1170 -0.0266 0.0078 -0.0129 105 N45 2py -0.1147 -0.0041 -0.1020 -0.0272 0.0359 0.0462 0.0364 0.0437 -0.0376 0.0971 106 N45 2py -0.1053 -0.0041 -0.1051 0.0712 0.0995 0.1333 0.1682 0.1439 -0.0236 0.1619 107 N45 2pz 0.0938 0.0076 0.0852 0.0923 0.0405 -0.0036 0.0753 0.0167 0.1047 -0.0588 108 N45 2pz 0.1085 -0.0031 0.1275 0.0302 -0.0559 -0.0457 -0.0307 0.0675 0.1580 -0.2247 109 N6 1s -0.0278 0.0039 -0.0215 0.0230 0.0022 -0.0149 0.0040 0.0001 0.0139 -0.0194 110 N6 2px -0.1382 0.0166 -0.1184 0.0139 -0.0212 -0.0063 -0.0252 0.0181 0.0178 -0.0461 111 N6 2px -0.1552 0.0224 -0.1645 -0.0250 -0.0527 0.1096 -0.1032 0.0577 0.0242 -0.0518 112 N6 2pz -0.0984 0.0167 -0.0841 0.0493 0.0246 0.0034 0.0490 0.0009 0.0564 -0.0372 113 N6 2pz -0.1011 0.0144 -0.1136 0.0309 -0.0037 0.0411 0.0497 0.0136 0.0827 -0.1074 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0767 -0.0554 -0.0398 -0.0303 -0.0227 -0.0184 -0.0026 0.0093 0.0145 0.0407 1 FE1 1s 0.0014 -0.0023 -0.0009 -0.0018 0.0058 -0.0072 0.0036 0.0171 0.0149 0.0004 2 FE1 1s 0.0028 -0.0048 0.0006 -0.0007 0.0121 -0.0154 0.0031 0.0391 0.0116 0.0075 3 FE1 1s 0.0046 -0.0061 -0.0120 -0.0173 0.0146 -0.0169 0.0247 0.0363 0.1180 -0.0238 4 FE1 1s -0.1141 0.0087 0.3419 0.2192 0.4669 -0.0970 0.3550 0.6096 -2.1797 0.3172 5 FE1 1s -0.3258 0.8010 3.6988 0.3030 -3.1070 -0.0046 -0.4130 -4.8138 -0.6086 -2.9477 6 FE1 1s 0.0988 0.4848 1.7828 0.4694 -0.7398 0.1103 -0.5787 -1.7083 -0.7556 -0.6568 7 FE1 2px 0.0023 0.0002 0.0008 -0.0010 -0.0009 0.0025 -0.0016 0.0006 0.0000 -0.0014 8 FE1 2px 0.0164 0.0018 0.0056 -0.0070 -0.0068 0.0183 -0.0117 0.0047 0.0002 -0.0100 9 FE1 2px 0.0192 -0.0021 0.0056 -0.0163 0.0032 0.0067 0.0025 -0.0116 -0.0077 0.0049 10 FE1 2px -0.5062 -0.1515 -0.0707 0.3938 -0.0256 0.1477 -0.0810 0.0365 0.0300 -0.0204 11 FE1 2px 0.1745 1.1571 -0.0869 0.2037 -0.4252 0.5285 -0.4439 1.1212 0.3247 -0.9599 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0005 -0.0008 -0.0029 0.0036 0.0082 -0.0041 -0.0011 13 FE1 2pz -0.0051 -0.0052 -0.0002 -0.0036 -0.0056 -0.0211 0.0258 0.0594 -0.0301 -0.0078 14 FE1 2pz -0.0083 -0.0030 0.0048 0.0006 -0.0430 -0.0191 0.0158 -0.0138 0.0074 -0.0160 15 FE1 2pz 0.0825 -0.0079 -0.2863 -0.1639 0.3364 0.2649 -0.5595 0.3287 0.6374 0.3124 16 FE1 2pz -0.1258 -0.4622 -1.1829 -0.2604 1.3611 -0.2904 1.3126 3.4836 0.4224 1.5859 17 FE1 3d0 0.0033 0.0010 0.0044 0.0021 0.0326 -0.0095 0.0756 0.0343 0.0762 0.0194 18 FE1 3d0 0.0024 0.0029 0.0211 0.0054 0.0229 -0.0091 0.0873 0.0101 -0.0051 -0.0261 19 FE1 3d0 0.0297 -0.0164 -0.3748 0.1443 -0.5165 -0.0742 -0.4194 -0.9792 0.1032 0.0927 20 FE1 3d1+ -0.0173 -0.0250 0.0047 0.0126 -0.0154 0.0642 -0.0056 -0.0082 -0.0063 0.0070 21 FE1 3d1+ 0.0139 0.0025 0.0025 0.0011 -0.0213 0.0427 -0.0046 0.0037 0.0042 0.0051 22 FE1 3d1+ 0.1463 -0.0269 -0.0203 0.0611 0.2843 -0.1896 0.2042 -0.2796 -0.2297 0.1722 23 FE1 3d2+ 0.0135 0.0159 -0.0018 -0.0033 -0.0202 0.0387 0.0083 0.0252 0.0123 -0.0102 24 FE1 3d2+ -0.0184 -0.0223 0.0059 -0.0109 -0.0273 0.0291 -0.0088 0.0267 0.0251 -0.0102 25 FE1 3d2+ 0.3513 0.5013 -0.1285 0.3771 0.2557 -0.0683 0.2016 -0.1541 -0.2902 0.0988 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0009 0.0009 -0.0020 -0.0007 0.0006 0.0006 27 FE1 4f1+ -0.0005 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0004 0.0003 -0.0001 -0.0011 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0005 0.0003 -0.0014 0.0002 -0.0008 0.0002 0.0009 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0008 -0.0001 -0.0013 0.0001 30 FE2 1s -0.0012 -0.0016 0.0048 0.0040 -0.0309 -0.0027 -0.0357 0.0125 0.0374 0.0958 31 FE2 1s -0.0012 -0.0050 0.0041 0.0067 -0.0717 -0.0068 -0.0701 0.0263 0.0653 0.1952 32 FE2 1s -0.0093 0.0013 0.0380 0.0185 -0.0691 -0.0049 -0.1284 0.0365 0.1680 0.3197 33 FE2 1s -0.0330 -0.0539 -0.1980 -0.0192 -0.3325 -0.3130 1.3963 -0.1171 -2.2157 -2.4399 34 FE2 1s -0.0984 -0.7579 -3.3299 -0.3712 2.3126 -0.2419 -0.1040 4.9901 3.6286 4.5177 35 FE2 1s 0.1700 -0.4887 -1.9717 -0.4691 1.1365 0.1112 0.4684 1.4647 0.3947 0.3842 36 FE2 2px 0.0018 0.0001 0.0006 -0.0036 -0.0032 0.0035 -0.0018 0.0036 0.0028 -0.0043 37 FE2 2px 0.0130 0.0009 0.0045 -0.0262 -0.0232 0.0260 -0.0132 0.0263 0.0203 -0.0318 38 FE2 2px 0.0066 0.0057 -0.0020 0.0071 -0.0176 0.0209 -0.0100 0.0208 0.0103 -0.0224 39 FE2 2px -0.3402 -0.3371 0.0395 -0.0811 0.3381 -0.3564 0.2353 -0.4916 -0.2298 0.5140 40 FE2 2px 1.0387 -0.3398 0.3801 -1.5529 -0.3742 -0.4297 -0.2765 0.0788 0.3516 -0.1240 41 FE2 2pz 0.0013 0.0004 -0.0015 -0.0012 0.0101 0.0034 -0.0003 -0.0028 0.0028 -0.0049 42 FE2 2pz 0.0097 0.0032 -0.0109 -0.0086 0.0742 0.0253 -0.0022 -0.0203 0.0204 -0.0357 43 FE2 2pz 0.0079 0.0017 -0.0026 0.0018 0.0116 0.0065 0.0123 -0.0443 -0.0274 -0.0299 44 FE2 2pz -0.1742 -0.0677 0.0731 -0.0091 -0.5959 -0.2595 -0.1045 1.1614 0.1416 0.9186 45 FE2 2pz 0.2703 -0.4984 -2.7561 -0.6767 2.4351 0.5330 -0.5669 2.0247 1.2087 1.1216 46 FE2 3d0 -0.0051 0.0145 0.0704 0.0201 0.0089 -0.0028 0.0255 -0.0264 0.0226 -0.0032 47 FE2 3d0 0.0029 0.0068 0.0372 0.0178 0.0615 -0.0019 0.0498 0.0080 -0.0474 -0.0204 48 FE2 3d0 -0.0692 -0.1244 -0.4015 -0.4834 -0.6001 0.1792 -1.1459 1.0012 0.8606 0.6256 49 FE2 3d1+ 0.0005 0.0472 -0.0065 0.0098 0.0034 -0.0104 0.0056 -0.0055 -0.0064 0.0133 50 FE2 3d1+ -0.0323 0.0065 -0.0092 0.0102 -0.0023 0.0038 -0.0003 0.0008 0.0030 -0.0129 51 FE2 3d1+ 0.0144 -0.2760 0.1351 -0.2652 0.0748 -0.0403 -0.1060 0.0613 0.0994 -0.0953 52 FE2 3d2+ 0.0443 -0.0316 0.0097 -0.0123 0.0003 -0.0070 -0.0074 0.0043 -0.0010 -0.0029 53 FE2 3d2+ -0.0154 -0.0283 0.0107 -0.0047 -0.0004 0.0091 -0.0119 0.0110 0.0114 -0.0062 54 FE2 3d2+ 0.4059 0.2788 -0.1139 0.0641 -0.0209 -0.2229 0.1663 -0.2172 -0.0897 0.1819 55 FE2 4f0 -0.0007 0.0006 0.0019 0.0010 0.0004 -0.0004 0.0012 0.0003 -0.0015 -0.0009 56 FE2 4f1+ -0.0013 0.0007 0.0004 -0.0019 -0.0009 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0011 -0.0012 0.0009 -0.0014 -0.0006 0.0005 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0015 0.0002 -0.0001 -0.0001 0.0000 0.0000 -0.0010 0.0005 59 H1 1s -0.0313 -0.0502 -0.0092 -0.0019 -0.0173 0.0157 0.0204 0.0099 -0.0803 -0.0200 60 H1 1s 0.2925 0.2714 0.0336 -0.1362 -0.1202 -0.0972 0.0642 0.1716 -0.2454 -0.2323 61 H23 1s 0.0127 0.0370 -0.0306 -0.0068 -0.0475 -0.0484 -0.0029 0.0474 -0.1189 -0.0589 62 H23 1s -0.2393 -0.2841 0.0661 0.1370 0.0740 0.0578 0.2922 0.0322 -0.5296 -0.3594 63 O1 1s -0.0446 -0.0382 -0.0003 0.0274 0.0055 -0.0106 0.0493 -0.0198 -0.0428 -0.0109 64 O1 1s 0.0399 0.0347 0.0207 -0.0417 -0.0261 0.0447 -0.1258 0.0710 0.1377 0.0492 65 O1 2px 0.0827 0.1194 0.0147 0.0003 0.0451 -0.0488 0.0125 -0.0164 0.0713 -0.0552 66 O1 2px 0.0384 0.1342 0.0130 0.0147 0.0435 -0.0847 -0.0352 -0.0467 0.2031 -0.0291 67 O1 2px -1.5662 -1.6061 -0.1140 0.6080 -0.1329 0.3020 0.3456 -0.2737 -0.8861 0.7693 68 O1 2pz -0.0157 0.0184 0.0448 0.0767 0.0783 0.0348 -0.0192 0.0466 -0.0445 -0.0578 69 O1 2pz -0.0118 0.0196 0.0733 0.0962 0.1988 0.0538 -0.0119 0.0736 -0.0989 -0.0619 70 O1 2pz 0.2317 -0.3692 -0.3634 -0.5535 -0.6379 -0.7532 0.5031 -1.1428 0.2517 0.2957 71 O1 3d0 -0.0020 0.0014 -0.0003 0.0021 0.0018 -0.0029 0.0011 -0.0034 0.0009 0.0026 72 O1 3d1+ 0.0001 -0.0012 -0.0011 -0.0010 -0.0030 -0.0026 0.0040 -0.0061 -0.0019 -0.0059 73 O1 3d2+ 0.0016 0.0016 -0.0011 -0.0033 -0.0024 -0.0007 -0.0006 0.0035 -0.0084 -0.0059 74 O23 1s 0.0222 0.0401 0.0099 -0.0258 -0.0399 -0.0161 0.0347 0.0345 -0.0422 -0.1030 75 O23 1s 0.0302 -0.0322 0.0223 0.0680 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3d0 0.0019 -0.0006 0.0021 -0.0015 -0.0010 0.0045 -0.0007 -0.0010 0.0038 -0.0009 88 O23 3d1+ -0.0028 0.0047 0.0008 -0.0030 0.0019 0.0062 -0.0003 0.0034 0.0014 0.0108 89 O23 3d2+ -0.0029 -0.0016 0.0016 -0.0010 0.0008 -0.0017 -0.0019 -0.0005 0.0100 0.0029 90 N12 1s 0.0048 -0.0039 0.0040 0.0031 0.0151 -0.0003 -0.0023 0.0639 -0.0351 0.0110 91 N12 2px -0.0513 -0.0129 -0.0146 -0.0542 0.0495 -0.2285 0.0389 -0.1510 0.0270 0.1012 92 N12 2px -0.2919 -0.2115 -0.0812 -0.1641 0.0673 -0.6302 -0.0136 -0.4450 0.1674 0.3881 93 N12 2py 0.0192 -0.0001 -0.0286 0.0502 -0.0781 0.1530 0.1100 -0.0609 0.0572 0.0359 94 N12 2py 0.1501 0.1026 -0.2204 0.2544 -0.1643 0.4433 0.2969 -0.2531 0.1033 0.2796 95 N12 2pz -0.0312 -0.0156 0.0451 -0.0150 0.0194 -0.0229 -0.2357 -0.1750 -0.0775 -0.1085 96 N12 2pz -0.0812 -0.0451 0.1515 -0.0557 0.0993 -0.0403 -0.6274 -0.4673 -0.1716 -0.4706 97 N3 1s -0.0003 0.0010 0.0017 -0.0020 0.0120 -0.0076 0.0035 0.0230 -0.0211 0.0142 98 N3 2px 0.0134 0.0143 0.0148 0.0187 0.0020 0.0855 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-0.0556 -0.0695 0.1572 -0.0268 -0.0559 -0.0479 0.0021 0.0036 0.0570 111 N6 2px 0.0453 -0.1438 -0.1947 0.5279 0.0295 -0.2648 -0.0235 -0.0640 -0.0611 0.3554 112 N6 2pz -0.1042 0.0989 0.1242 -0.0742 -0.0793 0.0313 0.0570 -0.0292 -0.0193 0.0744 113 N6 2pz -0.3212 0.2599 0.3363 -0.3051 -0.4510 0.0538 0.0544 -0.0012 0.0287 0.4674 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0507 0.0777 0.0897 0.1181 0.1257 0.1590 0.1632 0.1982 0.2081 0.2171 1 FE1 1s -0.0333 -0.0022 -0.0611 -0.0009 0.0838 -0.0154 0.0347 -0.0051 0.0105 -0.0092 2 FE1 1s -0.0647 -0.0045 -0.1173 0.0077 0.1642 -0.0110 0.0472 0.0049 0.0154 -0.0155 3 FE1 1s -0.1103 -0.0091 -0.2185 -0.0469 0.2820 -0.1406 0.2152 -0.0801 0.0570 -0.0428 4 FE1 1s 0.8607 0.5509 1.7706 1.2863 -0.4084 2.1500 -2.6568 0.2201 -0.2666 0.1450 5 FE1 1s -1.1580 3.9916 5.8181 5.0819 6.4951 -3.4254 5.7632 3.9672 2.9011 -2.1199 6 FE1 1s -0.0813 0.4616 0.5862 0.5180 0.3954 -0.2422 0.4747 0.3281 0.0416 -0.0881 7 FE1 2px 0.0022 0.0045 -0.0026 0.0027 0.0011 -0.0128 -0.0097 -0.0028 -0.0063 -0.0006 8 FE1 2px 0.0161 0.0329 -0.0186 0.0194 0.0082 -0.0932 -0.0704 -0.0203 -0.0456 -0.0046 9 FE1 2px 0.0150 0.0330 -0.0282 0.0272 -0.0010 -0.0715 -0.0546 -0.0133 -0.0495 -0.0206 10 FE1 2px -0.2327 -0.8229 0.6043 -0.3889 0.1471 0.9373 0.7525 0.1080 0.8028 0.3455 11 FE1 2px -0.4154 0.2944 0.7262 -0.6442 0.3818 -0.6967 -0.6067 0.1698 -0.0360 -0.5254 12 FE1 2pz -0.0006 -0.0002 -0.0026 -0.0022 0.0002 -0.0079 0.0121 0.0005 -0.0009 0.0003 13 FE1 2pz -0.0042 -0.0015 -0.0192 -0.0157 0.0012 -0.0577 0.0880 0.0034 -0.0065 0.0019 14 FE1 2pz -0.0202 0.0147 0.0036 0.0113 0.0296 -0.0579 0.0884 0.0411 -0.0152 -0.0001 15 FE1 2pz 0.2279 -0.6070 -0.1888 -0.8623 -1.7770 0.4478 -1.1235 -0.7684 0.3740 0.1417 16 FE1 2pz 0.5044 -1.3334 -1.7683 -1.5089 -1.4543 0.7984 -1.4445 -1.2639 -0.5197 0.4345 17 FE1 3d0 -0.0102 0.0174 0.0223 0.0261 0.0474 0.0349 -0.0330 -0.0895 0.0303 -0.0146 18 FE1 3d0 0.0147 0.0459 0.0722 0.0504 0.0487 0.0286 -0.0238 -0.1248 0.0344 -0.0160 19 FE1 3d0 -0.4537 -0.1355 -0.9312 -0.0150 0.3823 -0.1911 0.5042 3.1829 -1.4144 0.3146 20 FE1 3d1+ 0.0199 0.0000 -0.0005 -0.0057 0.0039 -0.0495 -0.0262 -0.0048 -0.0017 -0.0353 21 FE1 3d1+ 0.0215 0.0086 0.0024 -0.0286 0.0053 0.0179 0.0269 -0.0003 0.0459 -0.0293 22 FE1 3d1+ -0.2954 -0.0851 -0.0120 0.1025 -0.0946 0.1753 -0.0277 -0.0023 -0.2299 -0.2771 23 FE1 3d2+ 0.0095 0.0163 -0.0009 0.0013 -0.0018 0.0196 0.0239 0.0065 0.0484 -0.0039 24 FE1 3d2+ 0.0282 0.0112 -0.0028 0.0199 0.0022 -0.0229 0.0072 0.0028 0.0450 0.0435 25 FE1 3d2+ -0.5581 -0.1606 0.0868 -0.1511 -0.0403 -0.0701 -0.3638 0.0907 -0.6917 -0.0681 26 FE1 4f0 -0.0013 0.0010 -0.0002 0.0011 0.0017 0.0010 0.0001 0.0018 -0.0006 -0.0001 27 FE1 4f1+ -0.0019 0.0005 0.0001 0.0004 -0.0012 0.0000 -0.0003 -0.0003 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 0.0002 -0.0003 0.0002 0.0007 0.0007 0.0005 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0014 0.0012 -0.0018 -0.0009 0.0006 -0.0002 30 FE2 1s -0.0324 0.0232 0.0244 0.0286 0.0059 0.0118 -0.0096 -0.0171 -0.0128 0.0030 31 FE2 1s -0.0679 0.0462 0.0508 0.0650 0.0217 0.0351 -0.0361 -0.0425 -0.0189 0.0060 32 FE2 1s -0.1007 0.0833 0.0789 0.0678 -0.0246 -0.0119 0.0458 -0.0248 -0.0788 0.0121 33 FE2 1s 0.7659 -0.4463 -0.4382 0.0626 1.1137 1.3062 -1.9594 -1.1135 1.2965 -0.2635 34 FE2 1s -0.1625 -3.9839 -6.7586 -5.4823 -6.0113 2.1773 -4.0945 -3.3586 -3.1851 2.1353 35 FE2 1s 0.3292 -0.4725 -0.4207 -0.5936 -0.7049 0.1283 -0.3214 -0.5270 -0.1070 0.1111 36 FE2 2px 0.0018 -0.0097 -0.0015 0.0157 -0.0021 -0.0010 0.0008 -0.0026 -0.0038 -0.0020 37 FE2 2px 0.0135 -0.0715 -0.0110 0.1155 -0.0154 -0.0075 0.0063 -0.0189 -0.0282 -0.0147 38 FE2 2px -0.0080 -0.0539 -0.0087 0.0699 -0.0186 -0.0102 -0.0031 -0.0095 -0.0175 -0.0387 39 FE2 2px 0.2070 1.2494 -0.0846 -1.2920 0.2396 0.1552 -0.0473 0.1538 0.2759 0.7210 40 FE2 2px 1.0241 0.0974 -0.3962 0.5353 -0.1008 0.7505 0.5984 -0.0460 -0.1059 -0.1452 41 FE2 2pz 0.0003 -0.0007 -0.0018 0.0036 0.0097 0.0068 -0.0088 0.0035 0.0046 -0.0029 42 FE2 2pz 0.0020 -0.0053 -0.0132 0.0266 0.0716 0.0504 -0.0651 0.0261 0.0340 -0.0218 43 FE2 2pz -0.0019 0.0319 0.0357 0.0555 0.0693 0.0272 -0.0199 0.0213 0.0043 -0.0125 44 FE2 2pz 0.0514 -0.4869 -0.4049 -0.8587 -1.3059 0.0618 -0.4733 -1.6274 0.2952 0.2335 45 FE2 2pz 0.3398 -1.3281 -1.8144 -1.7450 -1.9827 0.5798 -1.1888 -1.0830 -0.6738 0.5183 46 FE2 3d0 -0.0091 0.0225 0.0068 0.0201 0.0469 0.0171 -0.0041 -0.0459 -0.0164 0.0007 47 FE2 3d0 0.0244 0.0260 0.0215 0.0196 0.0115 0.0362 -0.0298 -0.0539 -0.0074 -0.0020 48 FE2 3d0 -0.0874 -1.0447 -0.4757 -0.9446 -1.2749 -0.4764 -0.2310 0.3339 1.2643 -0.1414 49 FE2 3d1+ -0.0163 0.0121 0.0169 -0.0405 0.0185 0.0041 -0.0105 -0.0071 -0.0447 0.0345 50 FE2 3d1+ 0.0022 -0.0329 -0.0170 0.0376 -0.0072 0.0012 -0.0081 -0.0101 -0.0574 0.0144 51 FE2 3d1+ 0.3708 0.1939 0.0969 0.1953 0.0596 -0.3019 0.0738 0.2207 1.4369 0.2900 52 FE2 3d2+ 0.0025 0.0199 0.0135 -0.0127 0.0039 -0.0306 -0.0087 0.0094 0.0867 -0.0243 53 FE2 3d2+ 0.0217 0.0097 -0.0045 0.0316 -0.0077 -0.0407 -0.0133 0.0098 0.0708 0.0308 54 FE2 3d2+ -0.1618 -0.3392 -0.2357 -0.0758 -0.0147 0.9478 0.3644 -0.2517 -2.0536 0.4644 55 FE2 4f0 0.0008 0.0005 0.0009 0.0010 -0.0003 -0.0003 0.0010 0.0009 -0.0010 0.0004 56 FE2 4f1+ -0.0002 0.0002 -0.0009 0.0014 -0.0010 0.0000 0.0001 -0.0003 0.0000 -0.0038 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0012 -0.0009 0.0000 -0.0004 -0.0002 -0.0012 -0.0025 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0017 0.0018 0.0014 -0.0019 -0.0004 0.0011 -0.0005 59 H1 1s -0.0024 0.0004 -0.0011 -0.0304 -0.0886 -0.0227 0.0488 0.0375 -0.0050 -0.1580 60 H1 1s 0.1058 -0.0009 0.0633 -0.3390 -0.8437 -0.1625 0.6769 0.2109 -0.2986 -2.1854 61 H23 1s 0.0780 -0.0281 0.0291 -0.0418 -0.1016 -0.0778 0.0623 0.0622 -0.0349 0.1799 62 H23 1s 0.5216 -0.1318 0.3322 -0.3064 -0.8424 -1.0050 0.7971 0.2468 -0.1798 2.2638 63 O1 1s 0.0121 0.0014 0.0241 -0.0514 -0.0738 -0.0022 0.0641 -0.0096 0.0141 -0.0217 64 O1 1s -0.0043 -0.0644 -0.1541 0.5160 0.3908 -0.0383 -0.6337 -0.0482 -0.0009 0.1920 65 O1 2px 0.0618 0.0080 0.0432 -0.0373 0.0079 -0.0112 -0.0014 -0.0134 0.0560 0.2260 66 O1 2px 0.0939 -0.0154 0.0442 -0.1123 0.0956 -0.0172 0.0012 0.0583 0.2141 0.7239 67 O1 2px -0.3944 -0.2086 -0.4102 0.5754 0.6608 0.2238 -1.0886 0.1121 0.7434 1.8189 68 O1 2pz -0.0467 -0.0146 0.0349 -0.0719 0.0913 -0.0818 0.0026 0.0338 -0.0208 -0.0008 69 O1 2pz -0.0858 -0.0149 0.1742 -0.1261 0.1996 -0.1883 0.0033 0.0901 -0.0549 0.0174 70 O1 2pz 0.8555 1.0200 -2.9659 -0.4096 -0.9275 1.3296 -0.2152 -0.2392 -1.7683 0.8334 71 O1 3d0 -0.0005 -0.0006 0.0009 -0.0018 0.0072 0.0137 -0.0079 -0.0021 -0.0069 0.0067 72 O1 3d1+ 0.0019 0.0071 -0.0142 -0.0049 0.0035 -0.0033 -0.0001 -0.0016 0.0000 -0.0008 73 O1 3d2+ 0.0031 -0.0013 0.0003 -0.0026 -0.0083 0.0002 -0.0019 0.0073 -0.0044 -0.0152 74 O23 1s 0.0823 -0.0051 0.0597 -0.0138 -0.1089 -0.0932 0.0545 -0.0571 -0.0508 0.0414 75 O23 1s -0.3182 0.0580 -0.1502 -0.0554 0.6986 0.9456 -0.5459 0.2397 0.3110 -0.3291 76 O23 2px 0.0769 0.0010 0.0255 -0.0087 0.1072 0.0227 -0.0409 -0.0064 -0.1871 0.0670 77 O23 2px 0.2168 0.0243 0.1390 -0.0828 0.1980 0.1146 -0.0474 -0.0719 -0.4607 0.2047 78 O23 2px -1.6171 -0.6852 -0.5254 0.6797 -1.3313 -0.7942 0.5751 -0.5810 -1.4818 1.5434 79 O23 2py -0.0356 0.0215 -0.0230 0.0168 0.0663 -0.0046 0.0165 0.0625 0.1696 0.1928 80 O23 2py 0.0539 0.1181 0.1016 0.0522 0.0987 -0.0572 0.0713 0.0082 0.5051 0.6449 81 O23 2py 0.8784 0.4782 0.6729 -0.6521 -0.7147 -1.4682 1.4304 -0.3986 0.8655 1.3187 82 O23 2pz 0.0664 0.0156 -0.1188 0.0772 0.0643 0.0152 0.1411 0.0796 0.0089 -0.0218 83 O23 2pz 0.1664 0.1244 -0.1285 0.2246 0.0844 0.0495 0.3009 0.2101 -0.0041 -0.0562 84 O23 2pz -1.6085 -2.4788 -1.5261 -1.8575 -0.3267 0.1549 -1.7363 -0.1406 -1.3149 0.5771 85 O23 3d2- 0.0084 -0.0032 0.0026 -0.0111 -0.0099 0.0029 0.0017 0.0171 0.0136 0.0149 86 O23 3d1- 0.0039 0.0137 0.0095 0.0011 -0.0112 -0.0034 -0.0107 0.0033 -0.0001 -0.0021 87 O23 3d0 0.0000 0.0013 -0.0003 0.0104 0.0101 0.0077 -0.0201 -0.0048 0.0140 -0.0104 88 O23 3d1+ 0.0045 0.0011 0.0036 0.0080 -0.0080 0.0105 0.0041 0.0020 -0.0059 0.0019 89 O23 3d2+ -0.0002 0.0071 0.0037 -0.0095 0.0097 0.0074 0.0076 -0.0031 0.0167 -0.0100 90 N12 1s -0.0014 -0.0088 -0.0562 -0.0204 0.0330 -0.0538 -0.0120 -0.0253 -0.0197 0.0035 91 N12 2px 0.1218 -0.1946 0.1073 0.0479 0.0018 -0.0761 -0.0520 0.0283 0.0168 -0.0447 92 N12 2px 0.4892 -0.8860 0.4061 0.1511 -0.0802 -0.1812 -0.2362 0.4767 0.2968 -0.1729 93 N12 2py 0.0946 0.0607 0.0657 -0.0129 -0.0628 0.0649 -0.0474 0.0853 -0.0549 0.0435 94 N12 2py 0.1445 0.0592 0.1434 -0.2111 -0.5012 0.8782 -0.2854 1.0660 -0.4147 0.1533 95 N12 2pz -0.1015 0.0552 0.0081 0.0375 -0.1299 0.0460 -0.0173 -0.1645 0.0099 0.0761 96 N12 2pz -0.2358 0.1700 0.2231 0.0409 -0.8375 0.7630 -0.2108 -1.6581 0.6251 0.2442 97 N3 1s -0.0066 -0.0171 -0.0286 -0.0053 0.0062 0.0390 0.0443 -0.0067 0.0127 0.0021 98 N3 2px 0.1359 -0.0833 -0.0398 -0.0385 0.0733 -0.0423 0.0235 -0.0555 0.0134 -0.0120 99 N3 2px 0.4154 -0.3801 -0.0040 -0.1980 0.4701 0.0203 0.5157 -0.6291 0.3539 -0.1735 100 N3 2pz 0.0810 -0.0051 0.0719 -0.0439 -0.0045 -0.0140 -0.0519 -0.0916 0.0036 -0.0615 101 N3 2pz 0.2850 -0.0016 0.2878 -0.1305 -0.1347 -0.2696 -0.6256 -0.7150 -0.0230 -0.1742 102 N45 1s 0.0069 0.0056 0.0307 0.0656 0.0005 0.0003 0.0408 -0.0161 -0.0081 0.0133 103 N45 2px 0.1146 0.0529 -0.1333 0.0219 -0.0521 -0.0295 -0.0413 0.0370 0.1058 -0.0529 104 N45 2px 0.5042 0.4075 -0.5619 0.1864 -0.2092 -0.4020 -0.3221 0.4231 1.3128 -0.4135 105 N45 2py 0.0303 -0.1019 -0.0318 -0.1327 0.0112 0.0396 -0.0368 0.0371 0.0126 0.0232 106 N45 2py -0.1214 -0.4408 -0.0908 -0.9000 0.2334 0.4181 -0.2767 0.4098 -0.4487 0.0679 107 N45 2pz 0.0286 -0.0068 -0.0514 -0.0073 -0.0325 0.0435 -0.0253 0.0351 -0.0349 -0.0371 108 N45 2pz 0.1218 -0.7008 -0.6864 -0.2486 -0.7790 0.1746 -0.1220 0.0899 -0.1230 -0.0690 109 N6 1s -0.0241 0.0357 0.0294 -0.0298 0.0077 -0.0197 -0.0043 -0.0038 0.0024 -0.0107 110 N6 2px 0.0123 0.0685 0.0386 0.0090 0.0192 0.0022 0.0240 -0.0126 -0.0435 0.0251 111 N6 2px -0.0001 0.5259 0.2083 -0.3308 0.0853 0.0532 0.1301 -0.2766 -0.4461 0.0430 112 N6 2pz -0.1079 -0.0396 -0.0122 -0.0156 -0.0307 -0.0306 -0.0380 0.0293 0.0381 0.0625 113 N6 2pz -0.4926 -0.1681 -0.1084 -0.5717 -0.3272 -0.3371 -0.2966 0.1696 0.6542 0.1433 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2658 0.2830 0.3185 0.3486 0.3748 0.3910 0.6516 0.7201 0.7917 0.8056 1 FE1 1s -0.0036 0.0028 0.0162 -0.0161 0.0940 0.0268 0.0311 -0.0048 0.0042 -0.0064 2 FE1 1s -0.0013 0.0007 0.0335 -0.0280 0.1707 0.0481 0.0929 -0.0140 -0.0078 -0.0044 3 FE1 1s -0.0384 0.0301 0.0533 -0.0754 0.4146 0.1207 -0.0079 -0.0002 0.0924 -0.0607 4 FE1 1s 0.5244 -0.3448 -0.0563 0.4811 -2.7064 -1.5032 0.3721 -0.0153 -1.0007 -0.4960 5 FE1 1s -2.7242 3.0305 1.1980 1.9219 -2.6420 12.8904 1.8545 -0.3632 3.4301 3.0311 6 FE1 1s -0.0961 0.1846 -0.2786 0.1867 -0.2613 0.7855 -0.0744 -0.0394 0.0438 0.0010 7 FE1 2px 0.0009 -0.0017 0.0002 -0.0176 -0.0032 0.0042 0.0023 0.0037 -0.0146 0.0052 8 FE1 2px 0.0064 -0.0125 0.0013 -0.1290 -0.0235 0.0312 0.0172 0.0280 -0.1091 0.0389 9 FE1 2px 0.0313 -0.0064 0.0032 -0.1370 -0.0291 0.0240 -0.0086 -0.0165 0.0651 -0.0273 10 FE1 2px -0.9250 -0.6433 -0.1039 2.2192 0.4930 -0.4016 0.0930 0.3592 -0.2404 0.1111 11 FE1 2px 0.0463 0.5048 -0.0647 1.0388 0.1917 -0.5573 -0.1308 -0.3310 0.4360 -0.1486 12 FE1 2pz -0.0020 0.0010 -0.0023 0.0032 -0.0162 0.0066 0.0128 -0.0019 -0.0097 -0.0059 13 FE1 2pz -0.0149 0.0074 -0.0169 0.0236 -0.1182 0.0484 0.0953 -0.0144 -0.0723 -0.0439 14 FE1 2pz -0.0133 0.0076 -0.0349 0.0386 -0.1735 0.0070 -0.0640 0.0110 0.0292 0.0824 15 FE1 2pz 0.0601 -0.0585 1.3820 -0.7547 3.3394 0.0428 0.4765 -0.0891 0.5201 -0.1002 16 FE1 2pz 0.5119 -0.6881 0.0497 -0.5450 0.6899 -3.0388 -0.4979 0.1538 -0.5201 -0.6481 17 FE1 3d0 -0.0085 0.0220 -0.0604 0.0268 -0.0515 0.0699 -0.1410 0.0228 0.0645 0.3140 18 FE1 3d0 -0.0011 0.0210 -0.0869 -0.0002 0.0263 0.0257 0.1899 -0.0310 -0.0872 -0.4651 19 FE1 3d0 0.4784 -0.8482 -0.6451 -0.0950 -1.3246 -2.8361 -1.2220 0.2769 -1.1219 0.1204 20 FE1 3d1+ 0.0810 0.0136 0.0055 0.0115 -0.0039 0.0051 -0.0113 -0.0276 0.1454 -0.0913 21 FE1 3d1+ 0.0875 -0.0012 0.0010 0.0541 0.0179 -0.0199 0.0579 0.0931 -0.4653 0.2268 22 FE1 3d1+ -1.7092 0.7835 -0.0817 -2.3228 -0.3817 -0.1127 -0.1566 -0.4986 0.7591 -0.3004 23 FE1 3d2+ 0.0718 -0.0692 -0.0035 -0.0044 -0.0095 0.0012 0.0039 0.0511 -0.0301 -0.0076 24 FE1 3d2+ 0.1062 -0.0800 0.0050 -0.0021 -0.0049 0.0379 -0.0307 -0.1053 0.1914 -0.0240 25 FE1 3d2+ -2.2978 1.9165 -0.0306 0.5370 0.2731 -0.5817 0.0240 -0.2984 -0.1810 -0.0496 26 FE1 4f0 0.0004 -0.0005 -0.0029 -0.0007 0.0019 -0.0012 -0.0036 0.0006 0.0005 0.0043 27 FE1 4f1+ -0.0004 0.0002 -0.0003 -0.0032 -0.0007 -0.0007 -0.0004 0.0006 0.0015 -0.0015 28 FE1 4f2+ -0.0002 0.0014 0.0001 0.0037 0.0011 -0.0005 0.0003 0.0006 -0.0008 0.0000 29 FE1 4f3+ 0.0011 -0.0006 0.0005 -0.0005 0.0032 -0.0004 0.0004 -0.0001 -0.0002 -0.0012 30 FE2 1s 0.0068 0.0032 -0.0988 -0.0002 -0.0052 -0.0205 0.0107 0.0004 -0.0060 0.0013 31 FE2 1s 0.0129 0.0095 -0.2046 -0.0024 -0.0094 -0.0542 0.0728 -0.0029 0.0128 0.0397 32 FE2 1s 0.0285 -0.0015 -0.3535 0.0078 -0.0259 -0.0269 -0.1834 0.0176 -0.1402 -0.1543 33 FE2 1s -0.1587 0.2511 2.6428 0.1191 -0.0164 0.8671 1.8197 -0.2606 1.0334 0.3846 34 FE2 1s 2.4642 -3.0198 -1.0746 -2.0078 2.5547 -12.8236 -2.2409 0.4407 -3.4969 -3.0006 35 FE2 1s 0.1183 -0.1789 0.0575 -0.2015 0.4864 -0.7790 -0.1370 0.0525 -0.0273 -0.0118 36 FE2 2px -0.0093 -0.0113 -0.0006 0.0127 0.0033 -0.0015 -0.0012 -0.0185 -0.0046 0.0015 37 FE2 2px -0.0691 -0.0839 -0.0047 0.0948 0.0246 -0.0115 -0.0093 -0.1397 -0.0351 0.0115 38 FE2 2px -0.0525 -0.0461 0.0000 0.0721 0.0147 -0.0085 0.0081 0.0900 0.0220 -0.0083 39 FE2 2px 0.7887 0.3364 0.0210 -1.9855 -0.4566 0.4109 -0.0890 -0.4179 0.1980 -0.0602 40 FE2 2px 0.7234 0.8100 0.0541 -0.6909 -0.1451 -0.0341 0.0759 0.6767 -0.0680 0.0776 41 FE2 2pz -0.0004 0.0025 -0.0112 0.0026 -0.0010 0.0155 -0.0232 0.0020 -0.0077 -0.0019 42 FE2 2pz -0.0030 0.0182 -0.0828 0.0193 -0.0074 0.1157 -0.1747 0.0153 -0.0581 -0.0147 43 FE2 2pz 0.0065 0.0123 -0.1495 0.0129 -0.0352 0.0205 0.0805 -0.0087 0.0108 -0.0290 44 FE2 2pz -0.0812 -0.1124 3.0784 -0.4547 1.4825 -0.6622 0.4929 -0.0767 0.4350 -0.0876 45 FE2 2pz 0.5969 -0.7326 -0.1723 -0.5451 0.9708 -3.0901 -0.0505 0.0702 -0.3011 -0.1315 46 FE2 3d0 0.0173 -0.0177 0.0675 -0.0230 0.1037 -0.1082 -0.1216 0.0291 0.1083 0.3627 47 FE2 3d0 0.0138 -0.0033 -0.0751 0.0016 0.0075 0.0578 0.2289 -0.0565 -0.2346 -0.7851 48 FE2 3d0 -0.8049 0.7080 1.9733 0.0674 0.1673 3.0000 0.4853 -0.1001 1.4945 1.7764 49 FE2 3d1+ 0.0170 -0.0449 0.0033 -0.0140 -0.0017 0.0347 -0.0166 -0.1685 -0.0707 0.1237 50 FE2 3d1+ -0.0208 -0.0417 0.0047 0.0437 0.0039 0.0242 0.0557 0.5865 0.2128 -0.2788 51 FE2 3d1+ -0.4317 1.6098 -0.1575 -1.8285 -0.2696 -0.7252 -0.1618 -1.0040 -0.0738 0.2139 52 FE2 3d2+ -0.0399 -0.0159 -0.0168 -0.0106 -0.0016 -0.0676 -0.0074 -0.0509 0.0680 -0.1648 53 FE2 3d2+ -0.0476 -0.0010 0.0009 0.0060 0.0043 0.0562 0.0268 0.2558 -0.1047 0.3446 54 FE2 3d2+ 1.7440 0.3497 0.2935 -0.0274 -0.0995 0.8967 0.0388 -0.1122 -0.1441 -0.2872 55 FE2 4f0 0.0004 -0.0001 0.0000 0.0004 -0.0043 -0.0025 0.0009 -0.0003 -0.0029 -0.0044 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0025 0.0003 -0.0010 0.0001 0.0020 0.0010 -0.0008 57 FE2 4f2+ -0.0023 -0.0027 -0.0001 0.0019 0.0004 0.0000 0.0001 0.0015 -0.0002 0.0004 58 FE2 4f3+ -0.0002 0.0005 -0.0028 0.0001 -0.0002 0.0009 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0423 0.0216 -0.0318 -0.0127 0.0024 -0.0172 0.0858 0.0660 0.0978 -0.1533 60 H1 1s 0.6238 0.7600 -0.9650 -0.0415 0.9610 0.0258 -0.3509 -0.0311 -0.0761 0.2793 61 H23 1s -0.0478 -0.0302 -0.0641 -0.0088 0.0259 0.0657 0.1730 -0.1073 -0.1752 -0.0931 62 H23 1s -0.5352 -0.7068 -2.1379 -0.4780 1.9603 0.6625 -0.7104 0.1641 0.1977 0.1467 63 O1 1s 0.0351 0.0605 0.0168 0.0369 -0.0257 -0.0284 -0.0172 0.0139 0.0106 0.0044 64 O1 1s -0.4213 -0.9447 0.0444 -0.3813 -0.0657 0.1737 -0.0225 0.1437 0.1640 -0.1717 65 O1 2px -0.0389 -0.0641 0.1533 0.0185 -0.1790 -0.0477 0.0799 0.0367 0.0381 -0.0644 66 O1 2px -0.0914 -0.0961 0.4648 0.1394 -0.4766 -0.0831 0.0181 0.0668 0.0879 0.0603 67 O1 2px -0.9483 -2.0016 0.9550 -0.3736 -1.0626 0.2851 0.2705 0.0000 0.0322 0.0964 68 O1 2pz 0.0848 0.0270 0.1141 -0.1663 0.0625 0.0266 0.0140 0.0509 -0.0259 0.0287 69 O1 2pz 0.2302 0.0787 0.2482 -0.5259 0.1242 -0.0023 0.0589 0.0330 0.0700 0.0132 70 O1 2pz 2.4434 -1.3754 -0.8282 -0.6985 -0.2932 -2.4536 -0.7531 0.6370 -1.6089 -0.9955 71 O1 3d0 -0.0035 0.0078 0.0018 0.0027 0.0063 0.0046 -0.0239 0.0013 0.0057 0.0495 72 O1 3d1+ -0.0003 0.0023 0.0110 -0.0102 0.0135 -0.0031 0.0102 0.0222 -0.0015 0.0063 73 O1 3d2+ -0.0020 -0.0058 0.0041 -0.0049 -0.0101 -0.0006 0.0238 0.0147 0.0200 -0.0478 74 O23 1s -0.0410 -0.0667 0.0176 -0.0197 -0.0652 -0.0276 -0.0358 -0.0043 -0.0106 0.0246 75 O23 1s 0.4748 0.9693 0.2205 0.3745 0.0949 -0.1719 -0.0210 -0.1367 -0.2498 -0.1494 76 O23 2px -0.1071 -0.0271 -0.1627 -0.0581 0.1780 0.0898 -0.0701 -0.0816 -0.1512 0.1480 77 O23 2px -0.2306 0.0541 -0.4826 -0.1092 0.5096 0.1841 -0.0227 0.1415 0.2447 -0.2408 78 O23 2px -1.2348 -0.7722 -0.9177 -0.5071 0.9446 1.1089 -0.2262 -0.3129 -0.3882 -0.2380 79 O23 2py 0.0490 -0.0287 -0.2886 -0.0391 0.3039 0.0728 -0.1529 0.1225 0.1683 -0.0671 80 O23 2py 0.1492 -0.0695 -0.8768 -0.0652 0.8919 0.1876 -0.0415 -0.0098 -0.0834 -0.0863 81 O23 2py -0.3183 -1.7814 -2.0251 -0.6571 1.6069 0.3319 -0.4753 0.2465 0.2257 -0.1354 82 O23 2pz -0.0895 -0.0545 0.2206 0.1116 0.2241 -0.0142 0.0188 -0.0513 0.0395 -0.0088 83 O23 2pz -0.2453 -0.1592 0.4898 0.3676 0.5505 -0.1578 0.1121 -0.0315 0.1609 0.0376 84 O23 2pz -0.2394 -1.0778 -2.3044 -0.2301 0.0857 -7.7651 -1.7672 -0.2460 -2.5461 -2.1292 85 O23 3d2- 0.0084 0.0112 0.0063 0.0105 -0.0118 -0.0063 0.0399 -0.0128 -0.0239 -0.0584 86 O23 3d1- -0.0089 0.0116 -0.0175 -0.0075 -0.0278 0.0091 -0.0075 0.0361 -0.0320 -0.0011 87 O23 3d0 0.0066 -0.0067 -0.0005 -0.0028 0.0091 -0.0081 -0.0478 0.0110 0.0255 0.0596 88 O23 3d1+ 0.0125 -0.0084 -0.0072 0.0146 -0.0136 0.0180 -0.0094 -0.0145 -0.0032 0.0116 89 O23 3d2+ 0.0128 0.0124 -0.0060 0.0070 0.0084 -0.0152 -0.0240 0.0286 0.0502 -0.0155 90 N12 1s 0.0104 0.0215 -0.0045 0.0491 -0.0090 -0.0147 0.0558 0.0136 -0.1048 0.0149 91 N12 2px 0.0845 -0.0576 -0.0191 0.0588 -0.0564 -0.0716 -0.2180 0.0236 0.1598 0.0361 92 N12 2px 1.2250 -1.1267 0.0976 -0.0894 0.1548 -0.2471 0.1912 0.2741 -0.7708 0.1418 93 N12 2py -0.0472 0.0503 -0.0370 0.0442 -0.1189 -0.1401 -0.4461 -0.0618 0.5968 -0.0681 94 N12 2py -1.0779 0.2905 0.1076 -0.2926 0.3697 -0.9698 0.1979 0.0672 -0.8626 -0.0002 95 N12 2pz 0.0720 0.0267 -0.0263 0.0874 -0.0658 -0.0340 -0.2306 -0.0769 0.3710 -0.0865 96 N12 2pz 0.4124 -0.2057 -0.0100 0.4028 0.4625 0.7092 0.7895 0.0891 -0.6327 -0.0326 97 N3 1s -0.0065 -0.0261 -0.0043 -0.0436 -0.0227 0.0053 0.0068 -0.0249 0.0585 -0.0276 98 N3 2px -0.0274 0.0350 0.0198 0.0150 0.0593 0.0662 0.1292 -0.0894 0.1466 -0.1064 99 N3 2px -0.6735 0.2089 -0.1114 0.0567 -0.0931 0.3782 0.1168 0.1324 -0.2331 0.2174 100 N3 2pz -0.0590 -0.0204 -0.0379 -0.0727 -0.0616 -0.0825 -0.0978 0.1716 -0.3126 0.1491 101 N3 2pz -0.3496 0.5343 -0.0061 -0.2962 0.2049 0.2229 0.3125 -0.3955 0.6022 -0.3733 102 N45 1s 0.0147 0.0429 0.0204 -0.0292 -0.0043 -0.0203 0.0717 -0.0928 0.0246 0.0409 103 N45 2px -0.0362 0.0258 0.0967 -0.0441 0.0010 0.1295 -0.3127 0.0391 -0.1281 -0.0820 104 N45 2px -0.8041 -0.0006 -0.2258 -0.1774 -0.1945 0.1964 0.3141 -0.7314 0.2890 0.5170 105 N45 2py 0.0188 0.0470 0.1848 0.0225 0.0259 0.2629 -0.5058 0.5253 -0.1383 -0.2617 106 N45 2py 0.4705 -0.1023 -0.0721 0.2633 -0.3256 1.4124 0.6628 -0.5898 0.5494 0.6426 107 N45 2pz -0.0024 -0.0798 -0.1086 0.0063 -0.0217 -0.0235 0.2762 -0.3421 0.1371 0.1873 108 N45 2pz 0.0244 -0.0051 0.6157 0.3301 0.0081 0.9826 -0.6132 0.7012 -0.0656 -0.0461 109 N6 1s -0.0187 -0.0389 0.0087 0.0263 0.0038 0.0021 0.0474 0.0810 0.0370 0.0142 110 N6 2px 0.0501 0.0201 -0.0966 -0.0248 -0.0233 -0.0799 0.3632 0.3983 0.2370 0.0944 111 N6 2px 0.3288 -0.4746 0.1237 -0.0634 0.1408 -0.3695 -0.4659 -0.7326 -0.4630 -0.3989 112 N6 2pz -0.0025 0.0896 -0.0535 -0.0318 -0.0130 -0.0329 0.1733 0.3015 0.1037 0.0961 113 N6 2pz -0.3750 0.2730 0.2248 -0.3529 -0.0681 0.2092 -0.4272 -0.6412 -0.1316 0.0344 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8451 0.9024 1.0025 1.1226 1.1532 1.1822 1.2094 1.2211 1.2449 1.2698 1 FE1 1s 0.0010 0.0020 -0.0018 -0.0020 0.0128 -0.0045 0.0034 -0.0379 0.0057 0.0041 2 FE1 1s -0.0567 -0.0216 -0.0108 -0.0059 0.0322 -0.0086 0.0107 -0.0935 0.0123 0.0140 3 FE1 1s 0.2651 0.1239 0.0246 -0.0014 0.0402 -0.0175 -0.0016 -0.1015 0.0228 -0.0079 4 FE1 1s -1.4214 -1.0298 -0.1554 0.0940 -0.9355 -0.0435 -0.0324 0.9966 -0.0949 0.0629 5 FE1 1s 3.2844 3.4714 0.4115 0.0982 -0.9226 0.0350 -0.4725 1.4455 -0.0760 -0.2490 6 FE1 1s -0.1161 -0.0407 0.0080 -0.0441 0.1403 -0.1426 0.0639 -0.2019 -0.0148 -0.0218 7 FE1 2px 0.0006 0.0116 0.0016 0.0022 0.0015 -0.0011 0.0051 0.0004 0.0013 0.0039 8 FE1 2px 0.0044 0.0871 0.0117 0.0165 0.0116 -0.0083 0.0391 0.0033 0.0100 0.0294 9 FE1 2px -0.0145 -0.0397 -0.0018 -0.0095 -0.0027 -0.0080 -0.0259 0.0024 -0.0022 -0.0248 10 FE1 2px 0.1406 -0.1347 -0.2264 0.2270 -0.0796 0.2559 -0.1252 -0.1424 0.1043 -0.1048 11 FE1 2px 0.0190 -0.4248 0.1330 -0.0945 0.0664 -0.2067 0.1577 0.1903 -0.2253 0.1890 12 FE1 2pz -0.0154 -0.0099 -0.0021 -0.0001 -0.0003 0.0042 0.0006 0.0034 -0.0022 0.0016 13 FE1 2pz -0.1153 -0.0746 -0.0157 -0.0004 -0.0023 0.0319 0.0050 0.0258 -0.0170 0.0119 14 FE1 2pz -0.0096 0.0234 0.0059 0.0020 -0.0129 -0.0076 -0.0082 0.0470 0.0014 -0.0122 15 FE1 2pz 0.8177 0.4348 0.0790 -0.0877 0.7048 -0.2046 0.1228 -1.3542 0.1984 0.0176 16 FE1 2pz 0.1710 -0.2470 -0.0313 0.0418 0.0716 0.1915 0.0159 -0.1912 -0.0434 0.0512 17 FE1 3d0 -0.2332 0.0109 0.0012 0.0095 -0.0087 -0.0889 0.0354 -0.3181 0.0323 0.0262 18 FE1 3d0 0.3770 -0.0116 -0.0027 -0.0062 -0.0791 0.1849 -0.0868 0.7925 -0.0845 -0.0596 19 FE1 3d0 -1.6096 -0.8471 -0.1438 0.0552 0.1820 0.3409 0.0858 -0.3512 -0.1424 0.1207 20 FE1 3d1+ -0.0661 0.0549 -0.3077 -0.0023 -0.0885 0.2805 -0.0208 -0.0876 -0.1327 0.0018 21 FE1 3d1+ 0.1365 -0.0044 0.6323 -0.0231 0.1956 -0.6273 0.0100 0.1821 0.2948 -0.0525 22 FE1 3d1+ -0.2271 -0.3250 -0.7733 -0.2524 0.0056 -0.0398 0.2411 0.1217 0.0087 -0.3928 23 FE1 3d2+ -0.0253 0.1331 -0.4219 -0.2267 0.0485 -0.2170 0.0127 0.0691 0.1227 -0.1292 24 FE1 3d2+ 0.0473 -0.3349 0.8876 0.5088 -0.1047 0.4831 -0.0140 -0.1404 -0.3022 0.3684 25 FE1 3d2+ -0.1858 0.3016 -1.1837 -0.5443 0.0187 -0.2641 0.1241 0.0969 0.3997 -0.9163 26 FE1 4f0 -0.0040 -0.0012 -0.0003 0.0003 -0.0021 0.0010 -0.0004 0.0062 -0.0009 -0.0003 27 FE1 4f1+ -0.0012 0.0011 -0.0006 0.0013 0.0008 -0.0015 0.0003 0.0004 -0.0006 0.0003 28 FE1 4f2+ -0.0001 0.0015 -0.0018 0.0014 -0.0005 0.0023 0.0017 -0.0005 -0.0009 0.0017 29 FE1 4f3+ 0.0003 -0.0004 0.0002 0.0000 0.0001 -0.0013 0.0004 -0.0027 0.0007 0.0001 30 FE2 1s -0.0161 -0.0128 -0.0038 0.0010 -0.0059 0.0128 -0.0040 0.0505 -0.0060 -0.0025 31 FE2 1s -0.0347 -0.0212 -0.0096 0.0024 -0.0150 0.0370 -0.0140 0.1478 -0.0099 -0.0089 32 FE2 1s -0.0688 -0.0835 -0.0100 0.0008 -0.0071 0.0179 0.0077 0.0462 -0.0415 0.0045 33 FE2 1s 1.0724 0.6819 0.1253 0.0237 -0.5409 -0.6081 0.0132 -0.6097 0.3048 -0.0050 34 FE2 1s -3.1252 -3.3006 -0.4176 -0.0129 0.4740 -0.1347 0.5320 -1.6945 -0.0719 0.2657 35 FE2 1s 0.1113 0.0228 -0.0020 0.0123 0.0723 0.1937 -0.0850 0.2582 0.0610 0.0047 36 FE2 2px 0.0002 0.0064 -0.0050 0.0033 0.0005 0.0014 0.0063 0.0013 -0.0024 0.0056 37 FE2 2px 0.0018 0.0484 -0.0385 0.0255 0.0042 0.0106 0.0486 0.0100 -0.0183 0.0433 38 FE2 2px -0.0008 -0.0340 0.0153 -0.0397 -0.0098 0.0022 -0.0409 -0.0129 0.0257 -0.0309 39 FE2 2px -0.0794 0.0492 0.1587 0.4874 0.0420 0.0185 -0.0359 -0.0396 0.1204 -0.1039 40 FE2 2px 0.1239 -0.2346 0.1351 -0.3192 -0.0173 -0.0329 -0.1778 0.0103 -0.4776 0.0286 41 FE2 2pz -0.0096 -0.0041 -0.0004 0.0003 -0.0029 0.0000 -0.0002 0.0016 -0.0001 -0.0001 42 FE2 2pz -0.0730 -0.0315 -0.0034 0.0026 -0.0227 -0.0001 -0.0014 0.0121 -0.0004 -0.0005 43 FE2 2pz 0.0456 0.0039 -0.0002 -0.0005 -0.0039 0.0146 -0.0037 0.0652 -0.0149 -0.0021 44 FE2 2pz 0.6715 0.3486 0.0682 -0.0095 -0.0115 -0.5502 0.1376 -1.3605 0.2600 0.0082 45 FE2 2pz -0.4492 -0.4496 -0.0560 0.0041 0.1217 0.1196 -0.0500 0.0946 0.1992 0.0456 46 FE2 3d0 -0.1641 0.0160 -0.0077 0.0211 -0.1373 0.0242 -0.0148 0.2054 -0.0419 -0.0081 47 FE2 3d0 0.3501 -0.0542 0.0147 -0.0466 0.3064 -0.1132 0.0552 -0.6335 0.1174 0.0301 48 FE2 3d0 0.8664 1.2530 0.1523 0.0052 -0.0068 -0.1043 0.0012 -0.2186 -0.1169 -0.0928 49 FE2 3d1+ 0.1392 -0.2071 0.0235 -0.3641 -0.1138 0.1649 -0.0086 -0.0731 0.0951 -0.1018 50 FE2 3d1+ -0.2997 0.4264 -0.0242 0.8860 0.2711 -0.3906 0.0069 0.1782 -0.2665 0.2559 51 FE2 3d1+ 0.2542 -0.7295 -0.3090 -0.2729 -0.0675 0.0934 0.5733 0.0670 0.3045 -0.4596 52 FE2 3d2+ -0.2232 0.3179 0.2226 -0.2224 -0.0581 0.0539 -0.1029 -0.0459 0.0511 -0.0331 53 FE2 3d2+ 0.5073 -0.8027 -0.5134 0.5300 0.1455 -0.1367 0.2566 0.1219 -0.1737 0.0920 54 FE2 3d2+ -0.5134 1.4658 0.5140 -0.0959 -0.0725 0.0616 -0.8357 -0.2571 -0.0597 0.0160 55 FE2 4f0 0.0002 -0.0019 -0.0005 0.0004 -0.0016 0.0017 -0.0002 0.0077 -0.0010 -0.0005 56 FE2 4f1+ -0.0005 -0.0005 -0.0019 -0.0027 -0.0011 0.0021 0.0009 -0.0007 -0.0019 -0.0024 57 FE2 4f2+ 0.0005 -0.0019 0.0010 -0.0031 -0.0002 -0.0012 -0.0029 -0.0004 -0.0003 -0.0016 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0001 -0.0012 0.0008 -0.0002 0.0043 0.0001 0.0002 59 H1 1s -0.0003 -0.1180 -0.0948 0.4948 -0.7638 0.0324 -0.2280 -0.2438 0.5801 -0.4512 60 H1 1s 0.0929 -0.0792 0.3250 -1.2511 1.4235 -0.2135 0.4688 0.5302 -1.2665 1.0466 61 H23 1s 0.1147 0.1056 0.0639 -0.2667 -1.1933 -0.7783 0.2894 0.2615 -0.5892 0.5150 62 H23 1s -0.1976 0.1920 -0.2824 0.8586 2.1188 1.6744 -0.5347 -0.6900 1.1189 -1.1193 63 O1 1s -0.0086 -0.0142 -0.0251 0.1448 -0.0041 0.0425 0.0002 -0.0246 0.0096 -0.0030 64 O1 1s 0.0638 -0.1084 0.0007 0.0983 -0.2189 -0.0255 -0.0397 -0.0741 0.2398 -0.0777 65 O1 2px -0.0340 0.0153 -0.0518 -0.0258 0.2651 0.0387 0.0192 0.0692 -0.2835 0.1283 66 O1 2px -0.0483 -0.0109 -0.0625 0.4263 -0.1998 0.1021 0.0416 -0.0787 0.1303 -0.0136 67 O1 2px -0.0906 0.0758 -0.2191 1.0883 -0.8181 0.3068 -0.2060 -0.4562 0.8741 -0.6131 68 O1 2pz 0.0183 -0.0056 -0.0888 0.0640 0.0285 -0.0802 0.0427 0.1441 0.0159 0.0697 69 O1 2pz 0.1350 0.1139 0.0440 0.1324 0.1457 -0.2396 -0.0115 -0.1605 0.0166 -0.1107 70 O1 2pz -1.5114 -0.6997 0.4852 0.1149 0.0896 0.2044 -0.2130 -0.5334 -0.1000 0.6537 71 O1 3d0 -0.0021 -0.0197 0.0226 -0.0055 0.0428 -0.0058 0.0193 0.0092 -0.0650 0.0555 72 O1 3d1+ 0.0202 0.0138 -0.0110 0.0425 0.0395 -0.0851 0.0164 -0.0044 0.0195 0.0004 73 O1 3d2+ 0.0039 -0.0149 -0.0248 0.0895 -0.1024 0.0107 -0.0422 -0.0325 0.0662 -0.0604 74 O23 1s -0.0158 0.0003 0.0255 -0.1413 -0.0085 -0.0675 0.0000 0.0209 0.0035 -0.0018 75 O23 1s 0.2196 0.1435 0.0017 -0.0212 -0.3556 -0.1976 0.0710 0.0217 -0.2744 0.0947 76 O23 2px 0.1149 -0.0713 0.1403 0.0774 -0.1765 -0.1883 -0.0302 0.0304 -0.0468 0.0142 77 O23 2px -0.0685 0.0281 -0.1881 0.0663 0.1358 0.2199 -0.0051 -0.0393 -0.0937 0.0695 78 O23 2px -0.3672 1.4706 -0.6129 0.3990 0.5230 0.6515 -0.3799 -0.4084 0.9380 -1.0827 79 O23 2py -0.1095 0.1163 -0.1417 0.0168 -0.3519 -0.1949 0.0461 0.0378 -0.2447 0.1427 80 O23 2py 0.1908 -0.0408 0.0311 0.3924 0.2738 0.3286 0.0727 -0.0670 0.0575 -0.0240 81 O23 2py 0.3017 -0.7955 0.1229 0.7399 1.0766 0.8388 -0.1169 -0.1715 0.5274 -0.1630 82 O23 2pz -0.0339 0.0068 0.0787 -0.0639 -0.0810 0.1360 -0.0627 0.1483 -0.1153 -0.0480 83 O23 2pz 0.3136 0.1600 0.0100 -0.1294 0.0122 0.1523 0.0154 -0.5213 0.2223 0.0886 84 O23 2pz -2.9330 -3.3038 -1.0014 -0.1830 0.3880 -0.2511 0.7719 -0.4591 -0.1805 -0.3844 85 O23 3d2- 0.0127 0.0416 -0.0156 -0.0518 -0.1398 -0.0981 0.0361 0.0414 -0.0706 0.0586 86 O23 3d1- -0.0342 0.0074 0.0295 0.0508 0.0146 -0.0441 0.0001 0.0786 -0.0036 0.0096 87 O23 3d0 -0.0508 0.0304 -0.0192 -0.0015 0.0523 0.0376 -0.0180 -0.0425 0.0606 -0.0545 88 O23 3d1+ 0.0056 -0.0297 -0.0832 0.0009 0.0057 -0.0242 0.0106 0.0495 0.0033 -0.0094 89 O23 3d2+ -0.0643 0.0579 -0.0678 0.0276 0.0844 0.0479 -0.0373 -0.0187 0.0173 -0.0371 90 N12 1s -0.0702 -0.0054 -0.0107 0.0009 -0.0026 0.0113 -0.0007 -0.0003 0.0037 -0.0088 91 N12 2px 0.2859 0.0733 0.1791 0.0438 0.1013 -0.2833 -0.2529 -0.0504 0.0260 -0.2090 92 N12 2px -0.3655 -0.1280 0.2175 0.0671 0.0946 0.1119 0.1410 -0.1043 -0.0695 0.3577 93 N12 2py 0.4557 0.0761 -0.0757 -0.1095 0.0327 -0.0816 0.2602 -0.1407 -0.0027 0.2294 94 N12 2py -0.8252 -0.2942 -0.4151 -0.0951 0.1703 0.0095 -0.0618 -0.1383 0.2211 -0.4513 95 N12 2pz 0.2630 0.0257 0.1137 0.0072 -0.0757 -0.0591 -0.1381 0.3163 0.0496 -0.0954 96 N12 2pz -0.4121 -0.0630 0.0305 0.0160 -0.0306 -0.1243 0.0312 -0.1646 0.0855 0.0656 97 N3 1s -0.0447 -0.0622 0.0026 -0.0044 0.0067 -0.0181 0.0041 0.0130 -0.0017 0.0064 98 N3 2px -0.1915 -0.2320 -0.0999 -0.0008 -0.0978 0.2320 0.0829 0.0539 -0.2082 0.2406 99 N3 2px 0.3845 0.3805 -0.1049 -0.0773 -0.0154 -0.2925 -0.0594 0.1365 0.3040 -0.3440 100 N3 2pz 0.3032 0.3750 -0.0641 0.0999 -0.1557 0.3991 0.0062 -0.1046 -0.1700 0.1154 101 N3 2pz -0.4837 -0.6716 -0.0943 -0.1600 0.0994 -0.4383 0.1089 0.2071 0.0786 -0.1149 102 N45 1s 0.0225 0.0497 -0.0061 0.0174 0.0060 -0.0018 0.0017 -0.0014 0.0185 0.0013 103 N45 2px -0.0273 -0.1818 -0.0161 -0.0641 0.0049 -0.0451 -0.7412 0.1233 -0.7003 -0.5803 104 N45 2px 0.3170 0.0085 -0.0689 -0.0673 -0.0047 0.1316 0.8008 0.0765 0.7295 0.4874 105 N45 2py -0.1624 -0.1397 0.1647 -0.2020 -0.0978 0.2908 0.5514 0.4064 0.3316 -0.1180 106 N45 2py 0.2113 0.9727 0.1584 0.1260 0.0539 -0.0314 -0.7014 -0.2018 -0.1636 0.0721 107 N45 2pz 0.0589 0.2536 0.0194 0.2151 0.0729 0.2279 0.2407 0.6832 0.0723 -0.4418 108 N45 2pz -0.1465 -0.0294 0.0616 -0.1063 0.0341 -0.2372 -0.2138 -0.6980 -0.3614 0.4746 109 N6 1s 0.0167 -0.0106 0.0106 -0.0169 -0.0009 0.0015 -0.0085 -0.0004 -0.0091 -0.0007 110 N6 2px 0.0839 -0.0249 0.1634 -0.2173 -0.0450 0.0196 0.2626 -0.1748 -0.2381 -0.3733 111 N6 2px -0.2894 0.0466 -0.0011 0.0837 -0.0437 0.0369 -0.2181 -0.0586 0.3718 0.3366 112 N6 2pz 0.0721 -0.0615 -0.0089 -0.2019 -0.0179 0.1097 -0.5290 0.2030 0.2944 0.4188 113 N6 2pz -0.0743 -0.0020 -0.0660 0.0880 0.0162 -0.0564 0.5507 -0.2644 -0.1342 -0.4963 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2792 1.2982 1.3236 1.3293 1.3837 1.4194 1.4446 1.4604 1.6367 2.1485 1 FE1 1s -0.0415 0.0076 0.0055 -0.0034 -0.0069 -0.0009 -0.0041 -0.0023 0.0229 0.0409 2 FE1 1s -0.1032 0.0157 -0.0039 0.0041 -0.0263 -0.0035 -0.0340 -0.0250 0.0160 0.1649 3 FE1 1s -0.1101 0.0358 0.0982 -0.0692 0.0246 0.0046 0.1157 0.0957 0.2823 -0.1532 4 FE1 1s 0.3301 -0.1513 -0.5595 0.3740 -0.0698 0.0236 -0.6232 -0.5122 -1.7839 0.4327 5 FE1 1s 2.7513 -0.5503 -0.2141 0.3189 0.7133 0.0339 3.8890 2.9860 0.2892 2.9633 6 FE1 1s 0.2327 -0.0559 -0.2290 0.1513 0.0721 -0.0033 0.1591 0.1156 0.1050 0.3396 7 FE1 2px 0.0021 -0.0007 -0.0060 -0.0056 0.0067 0.0378 0.0004 -0.0058 0.0017 0.0017 8 FE1 2px 0.0162 -0.0050 -0.0456 -0.0428 0.0513 0.2904 0.0027 -0.0442 0.0132 0.0133 9 FE1 2px -0.0153 -0.0148 0.0573 0.0518 -0.0270 -0.2519 0.0266 -0.0006 -0.0126 -0.0171 10 FE1 2px 0.0874 0.1072 -0.2724 -0.2036 -0.1135 0.5925 -0.7132 0.8741 0.0320 0.0681 11 FE1 2px -0.0694 0.3979 0.1484 0.1473 -0.2521 0.1014 0.1135 -0.1757 -0.0100 0.0117 12 FE1 2pz -0.0001 -0.0002 0.0026 -0.0017 -0.0038 0.0007 0.0134 0.0092 0.0172 0.0205 13 FE1 2pz -0.0008 -0.0016 0.0201 -0.0135 -0.0288 0.0051 0.1032 0.0711 0.1339 0.1624 14 FE1 2pz 0.0720 -0.0157 -0.0388 0.0266 0.0273 -0.0014 -0.0595 -0.0426 -0.2029 -0.1661 15 FE1 2pz -1.1342 0.2691 0.3729 -0.2779 -0.0076 0.0077 0.1739 0.1780 1.1573 -0.7262 16 FE1 2pz -0.5273 0.1658 0.6021 -0.4204 -0.2037 -0.0054 -0.7655 -0.5713 -0.1730 -0.9958 17 FE1 3d0 -0.2822 0.0628 0.0900 -0.0614 -0.0387 -0.0127 -0.1820 -0.1297 0.0902 -0.0315 18 FE1 3d0 0.7118 -0.1606 -0.2197 0.1532 0.0914 0.0270 0.4715 0.3369 -0.1880 0.1658 19 FE1 3d0 -0.6223 0.1853 0.7356 -0.5132 -0.3213 0.0392 -0.6995 -0.5505 -1.0187 0.1274 20 FE1 3d1+ 0.0173 0.2096 -0.1312 -0.0984 0.2312 0.0613 -0.0125 -0.0292 0.0043 0.0025 21 FE1 3d1+ -0.0524 -0.5156 0.3701 0.3320 -0.4406 -0.4716 0.1138 -0.0056 -0.0191 -0.0145 22 FE1 3d1+ 0.0774 0.6697 0.1731 -0.0430 0.3865 0.0073 0.3510 -0.6093 -0.0110 -0.0376 23 FE1 3d2+ 0.0143 -0.0390 0.0340 -0.0529 -0.1419 -0.0244 0.0394 -0.0354 -0.0031 0.0001 24 FE1 3d2+ -0.0271 0.1290 -0.1006 0.0939 0.2811 0.2831 -0.1592 0.1471 0.0129 0.0043 25 FE1 3d2+ 0.1812 0.6616 0.3390 0.2737 -0.1293 -0.3267 -0.1868 0.2488 -0.0102 0.0060 26 FE1 4f0 0.0043 -0.0006 -0.0007 0.0002 0.0005 0.0008 0.0114 0.0081 0.0078 0.0088 27 FE1 4f1+ -0.0006 0.0005 0.0020 0.0045 -0.0025 -0.0126 -0.0009 0.0032 -0.0003 -0.0009 28 FE1 4f2+ 0.0002 -0.0004 0.0018 0.0035 0.0013 0.0125 -0.0060 0.0062 0.0007 0.0007 29 FE1 4f3+ -0.0048 0.0005 0.0003 -0.0007 0.0012 0.0006 0.0070 0.0055 0.0064 0.0053 30 FE2 1s 0.0363 -0.0093 -0.0171 0.0117 -0.0017 -0.0018 -0.0005 -0.0035 0.0325 0.1621 31 FE2 1s 0.0820 -0.0237 -0.0527 0.0352 -0.0007 -0.0015 0.0151 0.0028 0.0612 0.6305 32 FE2 1s 0.1515 -0.0260 -0.0041 0.0070 -0.0253 -0.0213 -0.0908 -0.0746 0.2199 -0.4711 33 FE2 1s -0.9159 0.1531 -0.2213 0.1271 0.2759 0.1122 0.4731 0.4302 -1.4886 -0.0969 34 FE2 1s -2.5408 0.5737 0.6114 -0.5782 -0.7851 -0.0511 -3.8438 -2.9612 -0.1058 -3.4310 35 FE2 1s -0.2852 0.0521 0.1364 -0.0925 -0.0478 0.0001 -0.1683 -0.1189 0.0564 -0.2300 36 FE2 2px -0.0009 -0.0050 -0.0049 -0.0074 0.0035 0.0438 0.0015 -0.0083 0.0023 -0.0097 37 FE2 2px -0.0070 -0.0385 -0.0380 -0.0577 0.0273 0.3411 0.0120 -0.0651 0.0178 -0.0778 38 FE2 2px 0.0106 0.0467 0.0442 0.0721 -0.0284 -0.3222 -0.0461 0.1086 -0.0177 0.0981 39 FE2 2px 0.0262 -0.1616 -0.0906 -0.1980 0.1147 0.3398 0.7411 -1.0310 0.0058 -0.0973 40 FE2 2px -0.1434 -0.0956 0.0337 0.1148 0.1236 0.1815 -0.0954 0.0721 0.0116 -0.0331 41 FE2 2pz -0.0011 0.0001 0.0004 -0.0006 0.0017 0.0021 0.0150 0.0119 -0.0241 -0.1158 42 FE2 2pz -0.0085 0.0007 0.0032 -0.0047 0.0136 0.0168 0.1175 0.0929 -0.1892 -0.9288 43 FE2 2pz 0.0919 -0.0180 -0.0223 0.0191 -0.0112 -0.0197 -0.0849 -0.0723 0.2720 1.1683 44 FE2 2pz -1.3681 0.2948 0.1963 -0.1834 0.1156 0.0920 0.0838 0.1354 -1.0409 -1.4914 45 FE2 2pz -1.0771 0.1802 0.0186 -0.0500 -0.1167 0.0028 -0.8084 -0.5974 0.0536 -0.8599 46 FE2 3d0 0.2147 -0.0427 -0.0342 0.0240 0.0145 0.0038 0.1495 0.1046 0.0578 0.0095 47 FE2 3d0 -0.6625 0.1362 0.1115 -0.0794 -0.0426 -0.0101 -0.4417 -0.3084 -0.1219 -0.0613 48 FE2 3d0 1.1353 -0.1868 0.0275 0.0232 0.1546 -0.0113 0.7077 0.5346 -0.8919 -0.1157 49 FE2 3d1+ 0.0203 0.0308 0.0336 0.0620 0.0147 -0.0450 -0.0064 0.0082 -0.0018 0.0024 50 FE2 3d1+ -0.0628 -0.1479 -0.1410 -0.2518 -0.0167 0.3720 0.1300 -0.2062 0.0139 -0.0072 51 FE2 3d1+ 0.0250 0.3661 0.0486 -0.1902 0.2174 -0.0742 0.3493 -0.6115 -0.0145 -0.0378 52 FE2 3d2+ 0.0246 -0.0388 -0.0326 -0.0189 -0.0630 -0.0171 -0.0124 0.0408 -0.0006 0.0071 53 FE2 3d2+ -0.0815 0.0723 0.0747 0.0106 0.2073 0.2165 0.1013 -0.2385 0.0061 -0.0196 54 FE2 3d2+ 0.0120 -0.5916 0.1023 0.4924 -0.3200 -0.4531 0.2464 -0.0297 0.0021 -0.0160 55 FE2 4f0 0.0062 -0.0011 -0.0009 0.0006 0.0018 0.0013 0.0132 0.0098 -0.0101 -0.0036 56 FE2 4f1+ -0.0006 0.0025 0.0022 0.0040 0.0023 -0.0142 -0.0012 0.0030 -0.0007 -0.0004 57 FE2 4f2+ 0.0007 0.0015 -0.0029 -0.0041 -0.0034 -0.0112 -0.0076 0.0120 -0.0004 0.0017 58 FE2 4f3+ 0.0036 -0.0007 -0.0023 0.0017 -0.0009 -0.0011 -0.0081 -0.0065 0.0079 0.0117 59 H1 1s 0.0303 -0.1699 0.0234 0.1283 -0.1516 -0.2805 -0.0055 0.0655 0.2909 -0.0467 60 H1 1s -0.0583 0.4182 0.3897 -0.0350 0.3326 -0.6838 0.0069 0.0859 1.0259 -0.1184 61 H23 1s -0.3088 0.2359 -0.1044 -0.0834 0.1905 0.2572 -0.0259 -0.0857 0.5974 -0.0730 62 H23 1s 0.8298 -0.5206 0.1869 -0.3109 -0.6115 0.5559 0.1958 0.0228 2.1119 -0.1772 63 O1 1s -0.0032 0.0084 -0.0973 -0.0912 0.0433 0.0778 -0.0378 -0.0209 -0.2941 0.2736 64 O1 1s 0.0442 -0.1171 0.0160 -0.0652 -0.0380 0.1991 -0.0349 -0.0474 -0.2090 0.5093 65 O1 2px 0.0035 0.1716 0.0970 0.0713 0.1168 -0.7196 -0.0113 0.1298 0.5052 -0.0704 66 O1 2px -0.0369 -0.1140 -0.4192 -0.3277 0.0225 1.6156 -0.0013 -0.3048 -1.5786 0.1064 67 O1 2px 0.1850 -0.3169 -0.2234 -0.1708 -0.0940 0.1318 -0.0205 0.0093 -0.7876 0.0344 68 O1 2pz 0.2615 0.0605 -0.1144 0.0787 -0.2451 0.0735 -0.8684 0.3109 0.0141 -0.0329 69 O1 2pz -0.6025 -0.2485 0.3381 -0.1740 0.3001 -0.1577 1.6099 -0.6941 -0.0263 -0.0085 70 O1 2pz -0.3587 -0.0791 -0.2374 0.1346 -0.5303 0.0548 -1.4465 -0.5174 -0.0263 -0.3993 71 O1 3d0 -0.0107 0.0253 0.0128 -0.0019 0.0313 0.0606 -0.0092 -0.0189 -0.0060 0.3101 72 O1 3d1+ -0.0429 -0.0273 0.0329 -0.0058 -0.0230 -0.0193 0.1108 -0.0716 0.0020 0.1448 73 O1 3d2+ 0.0077 -0.0073 0.0086 0.0307 -0.0018 -0.0772 -0.0011 0.0161 0.0545 0.1508 74 O23 1s -0.0341 -0.0040 0.0571 0.1166 -0.0111 -0.0509 -0.0415 -0.0334 -0.5745 0.5469 75 O23 1s -0.0723 0.1440 0.0364 0.0299 0.0651 -0.1826 -0.0731 -0.0309 -0.3906 0.9690 76 O23 2px -0.0688 0.0865 -0.6489 -0.8649 -0.0519 -0.6321 -0.0254 0.0462 -0.5453 0.0537 77 O23 2px 0.0970 -0.0080 0.9686 1.2237 0.1589 1.0535 0.0449 -0.0836 1.6591 -0.0711 78 O23 2px 0.3748 -0.3239 -0.3490 -0.2096 -0.4649 -0.8807 0.0941 0.2435 0.7739 0.0225 79 O23 2py -0.1627 0.1732 0.3310 0.6757 0.2679 -0.4127 -0.0916 0.0761 -0.9220 0.0879 80 O23 2py 0.2195 -0.1313 -0.6712 -1.3106 -0.2911 1.0735 0.1707 -0.2037 2.8452 -0.1102 81 O23 2py 0.1976 -0.2359 -0.0489 -0.0656 0.0686 0.5619 0.0354 -0.0574 1.3864 -0.0104 82 O23 2pz 0.3882 -0.2194 -0.1557 0.1510 0.0869 -0.2215 -0.3436 -1.2598 0.0179 -0.0760 83 O23 2pz -0.8543 0.5948 0.2823 -0.3185 -0.0392 0.4118 0.4327 2.3146 -0.0243 0.0632 84 O23 2pz -0.9433 0.3396 0.1479 -0.2061 -0.2319 -0.1447 -2.2548 -2.4032 -0.0774 -0.7083 85 O23 3d2- -0.0309 0.0259 -0.0547 -0.0757 0.0053 0.0650 0.0040 -0.0217 0.0973 0.2151 86 O23 3d1- 0.0559 -0.0554 0.0057 0.0216 -0.0339 -0.0288 0.0234 -0.1425 -0.0120 -0.2226 87 O23 3d0 0.0170 -0.0231 0.0130 -0.0152 -0.0373 -0.0601 -0.0122 0.0017 -0.0207 0.5247 88 O23 3d1+ 0.0348 -0.0096 0.0022 -0.0008 -0.0340 -0.0164 -0.0094 -0.0474 -0.0076 -0.0881 89 O23 3d2+ 0.0207 0.0146 -0.0542 -0.0832 -0.0041 -0.0341 0.0045 -0.0037 -0.0536 -0.1322 90 N12 1s 0.0035 -0.0108 -0.0089 0.0175 0.0126 -0.0096 -0.0035 0.0076 -0.0114 0.0002 91 N12 2px 0.1404 0.9711 -0.2968 0.3172 -0.4679 0.0921 0.2100 -0.1831 0.0619 -0.0055 92 N12 2px -0.3451 -1.1328 0.2183 -0.4037 0.4531 -0.1665 -0.1633 -0.0265 -0.1801 -0.0214 93 N12 2py -0.1615 -0.6400 -0.4313 0.2064 -0.0812 -0.0692 0.0059 0.0782 0.1161 -0.0012 94 N12 2py -0.0944 0.6552 0.5817 -0.0761 -0.0323 -0.0024 -0.2857 -0.0090 -0.3248 -0.0565 95 N12 2pz 0.0950 0.1087 0.9098 -0.6427 0.0771 0.0203 -0.1861 -0.0812 -0.0344 -0.0039 96 N12 2pz 0.1082 -0.3728 -1.2487 0.7645 -0.1204 -0.0783 -0.0598 0.1479 0.2950 -0.0742 97 N3 1s 0.0013 0.0078 -0.0124 -0.0053 -0.0028 0.0119 0.0043 -0.0062 -0.0044 0.0000 98 N3 2px -0.0783 -0.0435 0.1272 -0.0589 -0.7255 -0.0265 0.1330 -0.0625 -0.0946 0.0027 99 N3 2px 0.2281 -0.1322 -0.0228 0.1611 0.5437 -0.1153 -0.0701 0.2073 0.2019 0.0292 100 N3 2pz -0.0326 -0.0136 0.1199 -0.0120 -0.2371 -0.0424 0.0079 -0.0296 -0.0108 0.0019 101 N3 2pz 0.0991 0.1771 -0.2706 0.2128 0.3477 0.0565 0.0347 -0.1971 0.1416 -0.0551 102 N45 1s -0.0103 0.0030 0.0056 0.0115 -0.0001 -0.0121 0.0036 -0.0004 -0.0116 0.0036 103 N45 2px -0.3579 -0.3106 -0.0793 0.0527 -0.0704 0.1167 -0.1003 0.0932 0.0670 0.0573 104 N45 2px 0.5530 0.5162 -0.0105 -0.1728 0.1423 -0.1276 0.0480 0.1050 -0.1792 0.1027 105 N45 2py -0.2688 0.2036 -0.0960 -0.0245 0.0117 -0.0241 -0.0099 -0.0494 0.1029 0.0988 106 N45 2py 0.5909 -0.4574 0.1262 0.3005 -0.0553 -0.1469 0.3116 0.0852 -0.2794 0.1447 107 N45 2pz -0.7316 0.0766 -0.1273 0.1266 -0.0245 -0.0124 -0.1337 -0.0628 0.0136 -0.0733 108 N45 2pz 1.1130 -0.2159 0.1528 -0.0213 -0.0236 0.0380 -0.0862 0.1197 -0.2359 0.0571 109 N6 1s -0.0109 -0.0011 -0.0068 -0.0088 0.0025 0.0121 -0.0034 0.0018 -0.0044 0.0015 110 N6 2px 0.0990 -0.0234 -0.0013 -0.0689 -0.0294 0.0326 -0.0218 0.0265 -0.0603 -0.0635 111 N6 2px -0.2200 0.0294 0.0759 0.1461 -0.0358 -0.1649 -0.0220 -0.1030 0.1565 -0.0771 112 N6 2pz -0.2462 0.0175 -0.0864 0.0143 0.0486 0.0167 -0.0410 -0.0398 0.0096 -0.0402 113 N6 2pz 0.5223 0.0089 0.0653 -0.1097 -0.0493 -0.0924 0.0938 -0.1748 -0.1313 0.0235 Orbital 81 82 83 Energy 2.2269 2.2431 2.2569 1 FE1 1s 0.0105 -0.0173 -0.1207 2 FE1 1s 0.0389 -0.0601 -0.4316 3 FE1 1s -0.0229 0.0212 0.1949 4 FE1 1s -0.0438 0.2154 1.0045 5 FE1 1s 0.0550 0.7954 4.0757 6 FE1 1s 0.0040 0.0799 0.3888 7 FE1 2px -0.0446 0.0137 -0.0021 8 FE1 2px -0.3539 0.1082 -0.0169 9 FE1 2px 0.4401 -0.1251 0.0189 10 FE1 2px -1.0021 -0.0568 -0.0106 11 FE1 2px -0.2924 -0.0130 -0.0061 12 FE1 2pz 0.0078 -0.0171 -0.0999 13 FE1 2pz 0.0620 -0.1360 -0.7935 14 FE1 2pz -0.0747 0.1710 0.9993 15 FE1 2pz 0.0778 -0.3795 -2.0353 16 FE1 2pz -0.0129 -0.2430 -1.2121 17 FE1 3d0 -0.0026 -0.0003 -0.0043 18 FE1 3d0 0.0084 0.0194 0.0973 19 FE1 3d0 -0.0366 0.0818 0.4333 20 FE1 3d1+ -0.0519 0.0417 -0.0096 21 FE1 3d1+ 0.2407 -0.0642 0.0203 22 FE1 3d1+ 0.2944 0.2058 -0.0331 23 FE1 3d2+ 0.0271 0.0041 -0.0053 24 FE1 3d2+ -0.1209 -0.0426 0.0193 25 FE1 3d2+ -0.1951 -0.1056 0.0202 26 FE1 4f0 0.0010 -0.0002 -0.0042 27 FE1 4f1+ 0.0108 0.0044 -0.0007 28 FE1 4f2+ -0.0116 -0.0087 0.0018 29 FE1 4f3+ 0.0013 -0.0023 -0.0147 30 FE2 1s 0.0081 0.0239 0.0820 31 FE2 1s 0.0332 0.0925 0.3144 32 FE2 1s -0.0306 -0.0647 -0.2086 33 FE2 1s 0.0438 -0.0673 -0.4447 34 FE2 1s -0.0843 -0.8438 -4.1172 35 FE2 1s 0.0050 -0.0840 -0.4355 36 FE2 2px 0.1180 0.0059 0.0069 37 FE2 2px 0.9503 0.0470 0.0555 38 FE2 2px -1.1964 -0.0502 -0.0703 39 FE2 2px 1.2754 -0.1267 0.0864 40 FE2 2px 0.3841 -0.0494 0.0279 41 FE2 2pz -0.0056 -0.0130 -0.0489 42 FE2 2pz -0.0450 -0.1046 -0.3938 43 FE2 2pz 0.0537 0.1396 0.5323 44 FE2 2pz 0.0051 -0.3650 -1.6711 45 FE2 2pz -0.0015 -0.2657 -1.3332 46 FE2 3d0 -0.0005 0.0067 0.0317 47 FE2 3d0 0.0037 -0.0356 -0.1818 48 FE2 3d0 0.0602 -0.0921 -0.3703 49 FE2 3d1+ -0.0197 -0.0281 0.0067 50 FE2 3d1+ 0.0684 0.0287 -0.0098 51 FE2 3d1+ 0.3381 -0.1773 0.0352 52 FE2 3d2+ -0.0577 0.0114 -0.0064 53 FE2 3d2+ 0.1478 -0.0610 0.0203 54 FE2 3d2+ 0.5028 -0.1511 0.0742 55 FE2 4f0 -0.0001 0.0008 0.0068 56 FE2 4f1+ -0.0040 0.0062 -0.0014 57 FE2 4f2+ -0.0137 0.0115 -0.0027 58 FE2 4f3+ 0.0006 0.0011 0.0033 59 H1 1s 0.0841 0.0126 0.0269 60 H1 1s 0.1896 -0.2557 0.0305 61 H23 1s -0.1019 0.0135 0.0297 62 H23 1s -0.2148 0.2112 -0.1504 63 O1 1s -0.0971 0.7452 -0.2809 64 O1 1s -0.2749 1.1214 -0.4730 65 O1 2px 0.1232 0.0546 0.0059 66 O1 2px -0.3205 -0.0517 0.0182 67 O1 2px -0.1979 0.2369 0.0400 68 O1 2pz -0.0230 -0.0077 -0.0104 69 O1 2pz 0.3184 -0.0195 -0.0720 70 O1 2pz 0.6445 -0.1115 -0.2590 71 O1 3d0 -0.1411 -0.4537 -0.1769 72 O1 3d1+ -0.2708 0.0889 0.2905 73 O1 3d2+ -0.0435 -0.3255 -0.0837 74 O23 1s 0.1846 -0.7480 -0.0542 75 O23 1s 0.4292 -1.1200 -0.1333 76 O23 2px 0.0620 0.0026 -0.0021 77 O23 2px -0.1494 0.0754 -0.0571 78 O23 2px -0.0893 -0.0604 -0.1072 79 O23 2py 0.1285 0.0537 -0.0031 80 O23 2py -0.3191 -0.0852 -0.0825 81 O23 2py -0.1767 0.2140 -0.2572 82 O23 2pz 0.0169 -0.0034 -0.0304 83 O23 2pz -0.2971 -0.0186 -0.1544 84 O23 2pz -0.7585 -0.0662 -0.6661 85 O23 3d2- 0.1759 -0.2031 -0.1557 86 O23 3d1- 0.1091 -0.1037 -0.5037 87 O23 3d0 0.2469 0.3290 -0.4907 88 O23 3d1+ -0.6728 0.0069 -0.3373 89 O23 3d2+ 0.1105 -0.8355 0.3272 90 N12 1s 0.0014 0.0003 -0.0021 91 N12 2px 0.0360 0.0084 -0.0582 92 N12 2px 0.0014 -0.0265 -0.0536 93 N12 2py -0.0123 -0.0149 -0.1002 94 N12 2py -0.0075 -0.0300 -0.0686 95 N12 2pz 0.0040 0.0105 -0.0584 96 N12 2pz -0.0510 -0.0803 0.0102 97 N3 1s -0.0010 -0.0005 -0.0013 98 N3 2px -0.0038 0.0219 0.0624 99 N3 2px 0.0016 -0.0181 0.0442 100 N3 2pz 0.0021 -0.0247 -0.0246 101 N3 2pz 0.0387 0.0751 -0.0146 102 N45 1s 0.0001 0.0022 0.0033 103 N45 2px 0.0096 0.0266 0.0376 104 N45 2px -0.2320 0.0194 0.0373 105 N45 2py 0.0404 0.0206 0.0681 106 N45 2py 0.1638 -0.0084 0.1334 107 N45 2pz -0.0387 -0.0299 -0.0471 108 N45 2pz 0.0015 0.0511 -0.0539 109 N6 1s 0.0009 -0.0011 0.0019 110 N6 2px 0.0364 0.0018 -0.0387 111 N6 2px -0.0049 -0.0353 -0.0542 112 N6 2pz 0.0311 0.0136 -0.0235 113 N6 2pz 0.0312 -0.0714 -0.0161 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2119 -2.9662 -1.5284 -0.9034 -0.8300 -0.7790 -0.7725 -0.7347 -0.7140 -0.8853 1 FE1 2py -0.0001 0.1108 -0.0046 0.0061 -0.0016 -0.0091 0.0029 0.0055 -0.0006 0.0001 2 FE1 2py -0.0007 0.7330 -0.0320 0.0431 -0.0114 -0.0650 0.0206 0.0394 -0.0043 0.0011 3 FE1 2py -0.0001 0.3970 -0.0113 0.0187 -0.0107 -0.0334 0.0051 0.0481 -0.0064 -0.0012 4 FE1 2py -0.0040 0.0064 0.0164 -0.0099 0.0452 0.0602 -0.0701 -0.0015 0.0046 -0.0100 5 FE1 2py 0.0001 0.0004 -0.0018 -0.0110 -0.0318 0.0983 0.0663 -0.2407 0.0296 0.0139 6 FE1 3d2- -0.0002 0.0005 -0.0088 0.0151 0.0081 -0.0021 0.0564 -0.0234 -0.0035 -0.8173 7 FE1 3d2- -0.0001 0.0007 -0.0063 0.0034 0.0059 0.0103 0.0448 -0.0341 -0.0008 -0.2507 8 FE1 3d2- 0.0035 -0.0006 -0.0055 0.0302 0.0699 -0.0179 -0.0246 -0.0800 0.0174 0.0013 9 FE1 3d1- 0.0000 0.0002 -0.0130 0.0424 -0.0040 -0.0170 0.0295 -0.0497 0.0071 0.3041 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0196 -0.0043 -0.0020 0.0241 -0.0670 0.0095 0.1044 11 FE1 3d1- -0.0008 0.0001 0.0040 -0.0081 -0.0457 0.0601 0.1098 -0.2135 0.0207 0.0304 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0002 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0004 0.0002 -0.0019 -0.0010 0.0005 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 0.0000 0.0002 -0.0001 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0046 0.0066 -0.0093 0.0072 -0.0046 0.0009 0.0003 -0.0009 16 FE2 2py -0.7495 -0.0011 -0.0326 0.0476 -0.0669 0.0522 -0.0329 0.0067 0.0020 -0.0062 17 FE2 2py -0.3818 -0.0006 -0.0081 0.0115 -0.0465 0.0204 -0.0015 0.0097 -0.0008 -0.0012 18 FE2 2py 0.0034 0.0001 0.0313 -0.0641 0.0533 -0.0778 0.1058 -0.0663 -0.0092 0.0268 19 FE2 2py 0.0003 0.0000 -0.0012 0.0090 0.2536 -0.0950 -0.0924 0.0109 0.0083 -0.0104 20 FE2 3d2- -0.0012 0.0002 -0.0133 0.0366 0.0681 0.0761 -0.0264 0.0323 -0.0113 0.0348 21 FE2 3d2- 0.0001 -0.0001 -0.0104 0.0203 0.0632 0.0403 -0.0203 0.0241 -0.0067 0.0055 22 FE2 3d2- -0.0045 -0.0008 -0.0013 0.0177 0.0769 0.0455 0.0098 -0.0907 0.0045 0.0045 23 FE2 3d1- 0.0027 0.0001 0.0208 -0.0904 -0.0704 -0.0208 0.0792 0.0040 -0.0096 -0.0696 24 FE2 3d1- 0.0016 0.0005 0.0161 -0.0513 -0.0792 0.0021 0.0577 0.0034 -0.0068 -0.0103 25 FE2 3d1- 0.0003 -0.0004 0.0065 -0.0434 -0.1766 0.0589 0.1366 -0.0678 -0.0161 0.0297 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0003 0.0003 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0012 -0.0008 0.0025 0.0007 0.0010 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0003 -0.0006 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1631 -0.3177 0.0166 -0.0287 -0.0653 -0.0358 0.0138 0.0056 30 H23 1s -0.0033 0.0008 -0.0179 -0.1336 -0.1355 -0.0281 -0.0249 0.1195 -0.0187 -0.0012 31 O1 2py -0.0006 0.0006 0.0039 -0.0779 0.1596 0.2822 0.3500 0.2313 0.2553 0.0481 32 O1 2py -0.0010 0.0012 0.0010 -0.0593 0.1205 0.2330 0.2878 0.2063 0.2154 0.0485 33 O1 2py -0.0005 -0.0003 0.0007 -0.0155 -0.1062 0.0373 0.0701 0.1799 0.0455 0.0058 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0013 0.0019 0.0017 0.0033 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0010 -0.0014 -0.0018 -0.0013 -0.0014 36 O23 1s -0.0041 0.0058 0.6236 -0.0962 -0.0275 -0.0097 -0.0521 0.0105 0.0082 -0.0093 37 O23 1s 0.0093 -0.0070 -0.7397 0.1521 -0.0533 0.0266 0.1359 0.1159 -0.0460 0.0267 38 O23 2px 0.0031 -0.0031 0.0226 0.4020 -0.1224 -0.1477 -0.1120 -0.0072 0.6695 -0.0432 39 O23 2px 0.0010 -0.0026 0.0044 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-0.0320 -0.3218 0.0839 0.0880 0.0261 -0.0120 0.0110 63 N45 2px 0.0036 0.0004 0.0010 -0.0297 -0.3216 0.0600 0.0774 0.0441 -0.0109 0.0104 64 N45 2py 0.0024 0.0000 0.0013 -0.0556 -0.5520 0.1352 0.1545 0.0410 -0.0261 0.0199 65 N45 2py 0.0058 -0.0002 -0.0045 -0.0592 -0.7071 0.1834 0.1889 0.0521 -0.0332 0.0288 66 N45 2pz -0.0023 0.0000 -0.0004 0.0433 0.4538 -0.1114 -0.1189 -0.0329 0.0186 -0.0143 67 N45 2pz -0.0013 0.0001 -0.0040 0.0562 0.4852 -0.1349 -0.1823 -0.0143 0.0307 -0.0282 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0036 -0.0049 0.0012 -0.0013 0.0020 0.0004 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0026 -0.0645 0.0378 0.0246 -0.0113 -0.0031 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1587 -0.8362 -0.9917 -0.1610 -0.1318 -0.0812 -0.0537 -0.0275 -0.0184 -0.0148 1 FE1 2py -0.0007 0.0015 -0.0001 -0.0019 0.0017 -0.0024 -0.0004 0.0011 0.0005 0.0006 2 FE1 2py -0.0048 0.0110 -0.0009 -0.0138 0.0124 -0.0173 -0.0031 0.0079 0.0039 0.0042 3 FE1 2py -0.0018 -0.0062 -0.0021 0.0077 0.0002 -0.0155 0.0025 0.0108 0.0077 -0.0014 4 FE1 2py 0.0037 -0.0300 0.0414 -0.2818 0.0679 0.5117 0.1830 -0.2284 -0.1376 0.1381 5 FE1 2py -0.0057 0.0573 -0.0056 0.2306 -2.2990 -0.2457 -1.1821 -0.2482 -0.2116 0.3821 6 FE1 3d2- 0.0045 -0.3261 -0.0690 0.0137 0.0017 0.0156 0.0178 0.0062 -0.0009 -0.0499 7 FE1 3d2- 0.0020 -0.0905 -0.0268 0.0141 -0.0115 -0.0231 -0.0145 -0.0099 -0.0064 -0.0314 8 FE1 3d2- -0.0012 0.0483 0.0388 -0.0754 0.2758 0.4620 0.3646 0.4279 0.1847 -0.0090 9 FE1 3d1- -0.0245 -0.8289 0.0316 0.0055 0.0223 0.0215 0.0279 0.0015 0.0025 0.0467 10 FE1 3d1- -0.0112 -0.2591 0.0092 0.0173 -0.0011 -0.0105 0.0015 0.0017 0.0032 0.0333 11 FE1 3d1- 0.0000 0.1039 -0.0484 0.0559 0.3141 -0.2356 0.0318 -0.0959 -0.0390 -0.1039 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0005 -0.0001 0.0017 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0002 -0.0004 15 FE2 2py -0.0004 0.0001 0.0022 -0.0034 -0.0004 -0.0019 -0.0016 0.0033 0.0018 0.0034 16 FE2 2py -0.0031 0.0008 0.0161 -0.0249 -0.0028 -0.0136 -0.0121 0.0240 0.0129 0.0248 17 FE2 2py 0.0011 -0.0012 -0.0085 0.0075 -0.0102 -0.0031 -0.0037 -0.0016 0.0030 0.0198 18 FE2 2py 0.0066 0.0344 -0.0430 -0.2517 0.2342 0.3568 0.3221 0.0286 -0.0157 -0.3373 19 FE2 2py 0.0019 -0.0082 0.0637 1.5826 1.4429 -1.0667 0.0747 1.5234 0.6150 -0.4364 20 FE2 3d2- -0.7432 0.0125 -0.5181 0.0073 -0.0002 0.0476 -0.0295 -0.0177 -0.0076 0.0098 21 FE2 3d2- -0.1747 -0.0031 -0.1060 0.0117 0.0165 -0.0082 -0.0066 -0.0052 0.0021 -0.0079 22 FE2 3d2- 0.0116 0.0366 0.0388 -0.0958 -0.2874 0.2526 0.0304 0.1286 -0.0296 0.1721 23 FE2 3d1- -0.5169 0.0168 0.7441 0.0213 0.0240 -0.0057 -0.0333 -0.0174 -0.0095 -0.0073 24 FE2 3d1- -0.1225 0.0030 0.1581 -0.0218 0.0103 0.0438 -0.0070 -0.0137 -0.0048 0.0027 25 FE2 3d1- 0.0166 0.0401 -0.1191 0.2612 0.1586 -0.1633 0.0507 0.2742 0.0513 -0.0535 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0006 -0.0008 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50 O23 3d1+ -0.0003 -0.0028 0.0019 -0.0002 0.0002 -0.0014 0.0045 0.0023 -0.0036 -0.0049 51 O23 3d2+ 0.0000 0.0017 0.0021 -0.0039 0.0019 -0.0041 -0.0039 0.0028 -0.0019 0.0003 52 N12 1s -0.0018 0.0202 -0.0014 -0.0110 0.0134 -0.0067 0.0030 -0.0003 -0.0005 0.0086 53 N12 2px 0.0037 -0.0588 0.0015 -0.0016 0.0419 -0.0235 0.0184 -0.0626 0.0021 0.1961 54 N12 2px 0.0037 -0.0975 -0.0084 0.0038 0.1296 -0.1723 -0.0272 -0.2707 -0.0752 0.6045 55 N12 2py 0.0063 -0.1056 0.0049 0.0200 -0.0057 0.0355 0.0327 -0.0068 -0.0028 -0.0211 56 N12 2py 0.0068 -0.2004 0.0066 -0.0478 0.2083 0.1641 0.1492 -0.0905 -0.0171 -0.0259 57 N12 2pz 0.0040 -0.0879 0.0035 -0.0053 0.0258 0.0405 0.0262 0.0596 0.0085 -0.1807 58 N12 2pz 0.0056 -0.1641 0.0174 -0.0786 0.1712 0.2026 0.1295 0.1580 0.0394 -0.5311 59 N3 2py -0.0001 -0.0019 0.0011 0.0102 -0.0346 0.0303 -0.0023 0.0285 0.0101 -0.1305 60 N3 2py 0.0000 -0.0153 0.0099 -0.0278 0.0087 0.2124 0.0988 0.1531 0.0341 -0.3771 61 N45 1s -0.0026 -0.0006 0.0285 -0.0256 -0.0047 -0.0042 0.0036 0.0121 0.0081 0.0077 62 N45 2px 0.0024 -0.0004 -0.0803 -0.0475 -0.0469 -0.0792 0.1408 -0.0902 0.2960 -0.0449 63 N45 2px 0.0050 -0.0094 -0.0979 -0.1651 -0.0845 -0.2716 0.4672 -0.2986 0.9347 -0.2232 64 N45 2py 0.0108 0.0014 -0.1401 0.0390 -0.0030 0.0576 0.0710 -0.1949 -0.2630 -0.0883 65 N45 2py 0.0118 0.0034 -0.2166 -0.1093 -0.0590 0.1946 0.3062 -0.6379 -0.8247 -0.3673 66 N45 2pz -0.0111 -0.0003 0.1125 0.0053 -0.0127 -0.1323 0.2078 -0.1238 -0.0367 -0.1328 67 N45 2pz -0.0096 -0.0141 0.1747 0.0309 0.0344 -0.2687 0.6197 -0.3853 -0.0829 -0.4192 68 N6 2py 0.0033 0.0010 -0.0002 0.0640 0.0466 0.1295 -0.1107 -0.1895 0.1048 -0.0486 69 N6 2py 0.0012 0.0096 -0.0216 0.0986 0.0692 0.4465 -0.3138 -0.5687 0.3222 -0.1352 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0085 0.0286 0.0365 0.0737 0.0806 0.1129 0.1465 0.1947 0.2311 0.2530 1 FE1 2py 0.0033 0.0011 -0.0012 0.0038 -0.0019 -0.0023 -0.0150 -0.0087 0.0036 0.0014 2 FE1 2py 0.0243 0.0083 -0.0089 0.0275 -0.0141 -0.0165 -0.1091 -0.0636 0.0259 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4f3- 0.0004 0.0007 0.0010 -0.0004 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0003 0.0009 -0.0015 0.0010 -0.0006 -0.0019 0.0014 28 FE2 4f1- -0.0001 -0.0001 -0.0007 0.0006 -0.0015 0.0011 -0.0007 0.0017 0.0022 0.0012 29 H23 1s 0.0077 0.0080 -0.0440 -0.0334 0.0326 0.0139 -0.0024 -0.1567 -0.2287 -0.0986 30 H23 1s -0.2053 0.0115 0.0650 -0.0921 0.1354 0.2332 -0.0852 -2.0949 -3.3919 -1.0028 31 O1 2py 0.0627 0.0624 -0.0715 0.0201 0.0427 0.0290 0.0024 -0.0967 0.1012 -0.0921 32 O1 2py 0.0940 0.1339 -0.1768 0.0856 0.1077 0.0667 0.0568 -0.2223 0.2774 -0.2293 33 O1 2py -1.0937 -0.9954 1.0816 -0.3610 -1.6821 0.3238 -0.1377 -0.8165 0.2205 -0.7532 34 O1 3d2- 0.0000 -0.0036 0.0011 -0.0024 -0.0094 0.0055 -0.0078 -0.0107 0.0057 -0.0084 35 O1 3d1- -0.0022 -0.0033 -0.0037 -0.0012 -0.0009 0.0065 0.0064 -0.0013 -0.0003 0.0074 36 O23 1s 0.0633 0.0177 -0.0477 -0.0141 -0.0016 0.0373 -0.0649 -0.0778 -0.0298 -0.0419 37 O23 1s -0.1446 -0.0411 0.2509 0.0668 0.1577 -0.4540 0.7242 0.6586 0.4024 0.2775 38 O23 2px -0.0787 0.0949 0.0415 0.0637 0.1147 0.0309 0.0264 -0.0028 -0.2565 0.0498 39 O23 2px -0.1412 0.2351 0.1439 0.1699 0.3808 0.0957 0.0462 -0.0492 -0.8041 0.1307 40 O23 2px 0.6969 -0.9486 -0.4421 -1.5021 -0.9320 -1.4246 -0.1756 0.1309 -2.0891 0.3695 41 O23 2py 0.0503 -0.0321 -0.1012 -0.0764 0.0251 -0.0657 0.0383 -0.1772 -0.2797 -0.0844 42 O23 2py 0.0877 -0.0776 -0.1775 -0.2269 0.0838 -0.1918 0.1721 -0.4867 -0.9100 -0.2275 43 O23 2py -1.6585 0.2201 1.7296 1.1362 0.2057 1.3812 -0.4303 -1.7451 -2.6070 -0.9632 44 O23 2pz -0.1126 -0.0150 -0.1303 0.0441 -0.0781 0.0825 0.0121 0.1550 -0.0607 -0.1360 45 O23 2pz -0.1562 -0.0193 -0.3112 0.1572 -0.2413 0.1695 0.0387 0.3576 -0.1522 -0.3223 46 O23 2pz 2.1107 0.1101 3.2343 -3.2490 2.6707 0.1233 -0.7370 0.6049 0.4938 -2.1611 47 O23 3d2- -0.0044 0.0023 0.0023 0.0021 0.0035 0.0073 -0.0026 -0.0116 -0.0188 -0.0062 48 O23 3d1- -0.0055 0.0032 -0.0049 0.0097 -0.0060 -0.0076 -0.0041 0.0031 -0.0016 0.0001 49 O23 3d0 0.0066 0.0019 0.0001 0.0002 -0.0005 0.0032 -0.0132 0.0146 -0.0005 0.0169 50 O23 3d1+ 0.0006 -0.0062 -0.0007 0.0093 -0.0003 -0.0109 -0.0097 0.0033 -0.0009 -0.0076 51 O23 3d2+ 0.0009 0.0055 0.0007 0.0077 0.0017 0.0116 -0.0065 -0.0067 0.0192 -0.0062 52 N12 1s 0.0212 0.0075 -0.0034 0.0017 0.0085 -0.0285 -0.0846 -0.0401 0.0090 0.0134 53 N12 2px 0.0192 -0.2138 -0.0892 0.1465 0.1570 0.0015 0.0244 0.0031 -0.0082 -0.0953 54 N12 2px 0.0199 -0.6919 -0.0259 0.5171 0.7116 -0.0236 0.4617 0.3241 0.1119 -1.4226 55 N12 2py -0.2548 0.1125 -0.0682 -0.2255 0.0352 -0.0252 -0.0381 0.0176 0.0022 0.0034 56 N12 2py -0.7804 0.3391 -0.0941 -0.9742 0.1651 -0.0085 0.4670 0.4162 -0.0290 -0.1200 57 N12 2pz 0.0991 -0.0364 0.1500 0.1294 -0.1499 0.0909 0.0173 -0.0128 -0.1061 0.0544 58 N12 2pz 0.2641 -0.1134 0.2686 0.5951 -0.7730 0.5794 0.8563 0.1467 -0.6728 0.8300 59 N3 2py -0.0763 -0.1759 -0.0124 -0.0315 0.1392 0.0924 -0.0429 -0.0036 0.0204 0.0838 60 N3 2py -0.2037 -0.5246 -0.1997 -0.0969 0.4986 0.4699 -0.1718 -0.1107 -0.0582 1.1766 61 N45 1s 0.0150 0.0037 -0.0482 -0.0248 -0.0175 0.0761 -0.0038 0.0246 -0.0145 -0.0146 62 N45 2px 0.0133 0.0773 0.0235 0.0323 0.1061 0.0317 0.0792 -0.0940 0.0235 0.0228 63 N45 2px -0.2084 0.2648 -0.0008 0.4128 0.2146 -0.0155 0.7831 -1.1125 0.4181 0.5313 64 N45 2py 0.0423 -0.0255 -0.0739 -0.0002 -0.0439 -0.0663 -0.0166 0.0138 -0.0046 0.0165 65 N45 2py -0.0125 -0.1243 -0.1947 0.2350 -0.1309 -0.7648 0.0583 -0.0160 0.0352 0.2652 66 N45 2pz 0.0914 0.0293 -0.1949 0.0064 -0.0086 -0.0033 0.0389 0.0180 0.0794 0.0258 67 N45 2pz 0.3138 0.0828 -1.2442 0.0410 -0.5447 0.7467 0.3103 -0.3444 0.4554 0.2748 68 N6 2py 0.0138 0.0569 -0.0319 0.0718 0.0308 0.0149 -0.0679 0.0780 -0.0016 -0.0155 69 N6 2py 0.1589 0.2666 -0.0052 0.2040 0.3422 -0.0534 -0.6159 0.9136 -0.2809 -0.3372 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2758 0.3560 0.7208 0.7903 0.8698 1.0008 1.1193 1.2018 1.2133 1.2294 1 FE1 2py -0.0016 -0.0183 0.0051 0.0170 0.0091 -0.0015 0.0021 0.0061 0.0024 -0.0019 2 FE1 2py -0.0121 -0.1338 0.0379 0.1271 0.0683 -0.0117 0.0159 0.0467 0.0184 -0.0146 3 FE1 2py 0.0029 -0.1407 -0.0173 -0.0727 -0.0223 0.0088 -0.0073 -0.0261 -0.0201 0.0128 4 FE1 2py -0.8948 2.3089 0.3369 0.2513 -0.1578 -0.1744 0.1907 -0.3011 0.2756 -0.0677 5 FE1 2py 0.3179 1.1920 -0.3810 -0.5428 -0.2937 0.2208 -0.0732 0.2833 -0.3238 0.0959 6 FE1 3d2- 0.0400 0.0120 -0.0509 -0.0102 -0.0846 0.4597 0.2014 -0.0763 0.1053 -0.0373 7 FE1 3d2- 0.0354 0.0197 0.1176 0.1756 0.2391 -0.9796 -0.4545 0.1396 -0.2079 0.0739 8 FE1 3d2- -0.9453 -0.8271 0.2245 -0.2098 -0.4233 1.2332 0.5067 0.0444 -0.2414 0.1254 9 FE1 3d1- 0.0350 0.0080 -0.0358 -0.1930 0.0593 -0.2805 -0.0285 -0.1564 0.2007 -0.0780 10 FE1 3d1- 0.0214 0.0496 0.1212 0.5808 -0.0215 0.5511 0.0339 0.3077 -0.4439 0.1750 11 FE1 3d1- 0.1182 -2.2433 -0.4426 -0.7816 -0.1534 -0.7213 -0.1942 0.0850 0.2162 -0.1434 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0004 13 FE1 4f2- -0.0018 -0.0039 -0.0008 -0.0008 -0.0015 0.0015 -0.0010 -0.0005 -0.0019 0.0010 14 FE1 4f1- 0.0000 -0.0029 0.0006 -0.0025 0.0014 -0.0003 0.0015 0.0012 -0.0017 0.0005 15 FE2 2py -0.0139 0.0132 -0.0188 0.0050 0.0061 -0.0057 0.0026 0.0065 0.0009 -0.0012 16 FE2 2py -0.1032 0.0983 -0.1423 0.0378 0.0466 -0.0436 0.0197 0.0504 0.0073 -0.0092 17 FE2 2py -0.0663 0.0733 0.0920 -0.0257 -0.0326 0.0208 -0.0364 -0.0492 0.0072 0.0052 18 FE2 2py 0.7064 -2.1134 -0.4006 -0.1810 0.0775 0.1495 0.4885 -0.0274 0.0966 -0.0396 19 FE2 2py 1.0306 -0.7882 0.6667 0.0894 -0.3442 0.1242 -0.2745 -0.1093 -0.3193 0.0958 20 FE2 3d2- 0.0410 0.0187 0.0275 0.1224 -0.4189 -0.2005 0.2502 0.1127 -0.0120 -0.0164 21 FE2 3d2- 0.0167 -0.0156 -0.2073 -0.2214 1.0228 0.4531 -0.5994 -0.2801 0.0523 0.0365 22 FE2 3d2- -1.1949 0.0199 0.1319 0.0122 -1.4854 -0.3556 0.1950 0.6429 0.3530 -0.2559 23 FE2 3d1- -0.0303 -0.0193 -0.1867 0.1227 -0.2596 0.0427 -0.3817 -0.1140 0.1707 -0.0514 24 FE2 3d1- -0.0394 0.0567 0.6173 -0.3329 0.5264 -0.0666 0.9218 0.2708 -0.4391 0.1326 25 FE2 3d1- 1.2946 -1.8745 -0.9559 0.2123 -0.6789 -0.2408 -0.2242 0.3068 0.5273 -0.2825 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0009 0.0017 0.0038 27 FE2 4f2- 0.0034 -0.0017 -0.0016 -0.0005 0.0018 -0.0010 0.0027 0.0025 0.0018 -0.0013 28 FE2 4f1- -0.0020 0.0023 0.0019 -0.0015 -0.0001 -0.0017 -0.0026 -0.0012 0.0017 -0.0010 29 H23 1s -0.0202 -0.0030 -0.1336 0.2590 0.0766 0.0602 -0.6470 0.8663 -0.9354 0.2106 30 H23 1s -1.0590 -0.3695 0.1415 -0.3216 0.3385 -0.4273 1.7173 -1.7986 2.1285 -0.5489 31 O1 2py -0.0248 -0.0048 -0.0807 0.1733 -0.0961 0.1034 0.0325 -0.0070 -0.0457 -0.0240 32 O1 2py -0.0025 -0.0106 0.0817 -0.1839 0.0668 -0.0956 -0.0708 -0.0360 0.0235 0.0670 33 O1 2py 0.0744 -0.0030 -0.2106 0.2187 0.9378 -0.4506 -0.0862 -0.2573 0.1632 -0.2242 34 O1 3d2- -0.0116 -0.0065 -0.0125 0.0304 -0.0500 0.0411 0.0013 0.0053 0.0079 -0.0067 35 O1 3d1- -0.0030 0.0090 -0.0216 -0.0067 -0.0282 -0.0494 -0.0136 0.0003 -0.0016 -0.0178 36 O23 1s -0.1116 -0.0554 -0.0170 0.0251 0.0054 0.0264 -0.2381 0.0551 -0.1101 0.0380 37 O23 1s 1.7726 0.7506 -0.2558 0.3505 0.1737 -0.0314 -0.1129 0.1932 -0.2828 0.0543 38 O23 2px -0.0057 -0.0053 0.1100 -0.2025 0.1132 -0.1318 -0.0126 0.0666 -0.1708 -0.0460 39 O23 2px -0.0113 0.0524 -0.0197 0.0621 -0.0759 0.0422 0.3856 0.0119 0.2688 0.0262 40 O23 2px -1.7004 -0.6884 0.2075 -0.1884 -0.7774 0.2471 0.8660 -0.3882 0.5317 -0.4624 41 O23 2py -0.0681 -0.0413 0.0342 -0.0188 0.0004 -0.0286 0.0473 0.1329 -0.2417 0.1019 42 O23 2py -0.0228 0.0458 0.1190 -0.2369 -0.0036 -0.1048 0.5237 -0.1027 0.3019 -0.1837 43 O23 2py -2.7942 -0.9700 -0.0385 0.0825 0.5637 -0.4912 1.3239 -1.0400 1.6533 -0.2993 44 O23 2pz -0.1097 0.2516 -0.0879 -0.0580 0.0396 0.1522 -0.1308 -0.1519 0.0838 -0.0295 45 O23 2pz -0.3163 0.8291 -0.0731 -0.0296 -0.0507 0.0047 -0.2704 -0.1550 0.3324 -0.0931 46 O23 2pz -0.4906 1.0759 -0.7933 -0.3109 -0.6940 -0.9786 -0.1188 0.3976 0.1725 -0.2090 47 O23 3d2- 0.0057 0.0039 -0.0328 0.0659 -0.0227 0.0425 -0.1076 0.1235 -0.1053 0.0260 48 O23 3d1- 0.0031 -0.0069 0.0244 0.0155 -0.0154 -0.0521 0.0693 0.0759 -0.0692 0.0371 49 O23 3d0 -0.0129 -0.0065 0.0071 -0.0190 0.0498 -0.0372 -0.0014 -0.0658 0.0776 -0.0179 50 O23 3d1+ 0.0047 -0.0140 0.0385 0.0165 0.0226 0.0253 0.0555 0.0349 -0.0574 -0.0102 51 O23 3d2+ -0.0162 -0.0081 0.0050 -0.0039 -0.0424 0.0214 0.0633 -0.0632 0.0727 -0.0107 52 N12 1s 0.0403 0.0848 0.0421 0.1399 0.0584 -0.0184 0.0003 -0.0198 0.0268 -0.0089 53 N12 2px 0.0475 0.0300 -0.1445 -0.4586 -0.1809 -0.0810 -0.1050 0.2819 0.0547 0.2108 54 N12 2px 0.0968 0.0002 0.1266 0.4897 0.2169 -0.3887 -0.0656 -0.2089 0.1291 -0.1721 55 N12 2py 0.0192 0.0666 -0.1743 -0.5539 -0.2754 0.0448 -0.0505 0.1512 -0.2992 -0.0414 56 N12 2py -0.4759 -0.1224 0.4416 1.1665 0.3303 -0.2332 -0.0074 -0.0984 0.2142 0.0066 57 N12 2pz 0.0938 0.0994 -0.2109 -0.5081 -0.1823 0.1951 0.0014 0.0092 -0.2415 0.1068 58 N12 2pz -0.3064 0.5808 0.4234 0.9887 0.3500 0.0299 0.0651 -0.1277 0.1679 -0.0386 59 N3 2py -0.0303 0.0152 0.0383 0.1179 0.0211 0.0847 0.0576 -0.1036 -0.0569 0.1773 60 N3 2py -0.3227 -0.0381 0.1143 0.1634 -0.0202 0.2244 0.0585 0.0961 -0.0759 -0.0452 61 N45 1s 0.0827 -0.0507 -0.1426 0.0318 0.0448 -0.0191 0.0283 0.0120 0.0146 -0.0046 62 N45 2px 0.0606 0.0227 0.4817 -0.1255 -0.0539 0.1733 -0.2619 0.3550 0.0830 -1.1251 63 N45 2px 0.0235 0.1636 -0.5076 0.0454 0.5359 0.0575 0.1196 -0.4662 -0.0575 0.9030 64 N45 2py 0.0625 -0.0440 0.5680 -0.1307 -0.1971 0.2065 -0.3292 0.0476 0.0817 0.4297 65 N45 2py -0.4725 -0.1300 -1.2377 0.1938 0.3881 -0.0038 0.0708 -0.0759 0.1915 -0.3870 66 N45 2pz -0.1462 0.0279 -0.5447 0.0511 0.2228 -0.0085 0.3135 0.6398 0.1709 -0.2943 67 N45 2pz -0.0830 0.5957 1.1123 -0.1737 -0.1045 0.1113 -0.1419 -0.5238 -0.4354 0.3514 68 N6 2py -0.0160 -0.0318 -0.1339 0.0427 -0.0531 -0.0524 0.0577 -0.5317 -0.6237 -0.3192 69 N6 2py -0.2458 -0.1817 -0.1722 0.0548 -0.2670 -0.0487 -0.0675 0.5588 0.5996 0.1798 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2602 1.2654 1.2881 1.2979 1.3128 1.3197 1.3368 1.4288 1.4649 2.2213 1 FE1 2py 0.0005 -0.0004 -0.0066 -0.0026 -0.0003 0.0057 0.0049 0.0386 0.0071 -0.0443 2 FE1 2py 0.0039 -0.0033 -0.0502 -0.0197 -0.0021 0.0437 0.0374 0.2969 0.0538 -0.3518 3 FE1 2py 0.0026 0.0065 0.0493 0.0332 0.0024 -0.0606 -0.0143 -0.2620 0.0024 0.4349 4 FE1 2py -0.0650 -0.0384 -0.0917 -0.0950 0.0233 0.2880 -0.1257 0.6388 -1.1073 -0.9471 5 FE1 2py 0.0499 0.0543 0.0509 -0.3124 -0.1522 -0.2287 -0.1912 0.0747 0.1534 -0.2783 6 FE1 3d2- -0.0813 0.0006 -0.2518 -0.0869 -0.0345 -0.0500 0.0710 0.0134 -0.0362 -0.0250 7 FE1 3d2- 0.1586 -0.0011 0.6147 0.2547 0.0966 0.0885 -0.1595 -0.2628 0.1743 0.1084 8 FE1 3d2- 0.2276 -0.0787 -1.0126 0.2781 0.2466 0.3841 0.3933 0.3337 0.3701 0.1757 9 FE1 3d1- -0.2159 -0.0269 -0.1988 -0.2493 -0.0922 0.1070 0.0903 0.0455 0.0330 -0.0536 10 FE1 3d1- 0.4576 0.0709 0.4625 0.6204 0.2125 -0.3593 -0.1860 -0.4490 0.0333 0.2359 11 FE1 3d1- -0.3444 0.0201 0.4366 -0.5642 -0.3659 -0.1270 0.1468 -0.0484 0.6804 0.2576 12 FE1 4f3- -0.0004 0.0090 0.0004 -0.0009 0.0016 0.0011 0.0007 -0.0002 0.0004 -0.0003 13 FE1 4f2- 0.0007 -0.0008 0.0038 0.0003 0.0003 0.0047 -0.0013 -0.0123 0.0083 0.0094 14 FE1 4f1- 0.0008 0.0004 0.0002 0.0008 0.0001 -0.0040 -0.0026 -0.0124 -0.0038 0.0097 15 FE2 2py -0.0007 0.0000 -0.0078 0.0003 0.0011 0.0057 0.0085 0.0439 0.0089 0.1145 16 FE2 2py -0.0054 0.0000 -0.0601 0.0028 0.0082 0.0444 0.0661 0.3419 0.0702 0.9220 17 FE2 2py 0.0133 0.0036 0.0499 -0.0113 -0.0143 -0.0617 -0.0659 -0.3241 -0.1254 -1.1600 18 FE2 2py 0.0049 -0.0349 0.0935 0.1099 0.0707 0.2129 0.0934 0.3300 1.2964 1.2355 19 FE2 2py -0.3231 0.0135 -0.2444 0.0452 0.0135 -0.1341 0.1260 0.1751 -0.0869 0.3795 20 FE2 3d2- -0.0315 0.0068 -0.0243 -0.0449 -0.0360 -0.0448 0.0542 0.0092 0.0399 0.0600 21 FE2 3d2- 0.1139 -0.0150 0.0877 0.1121 0.0931 0.0942 -0.2026 -0.1885 -0.2570 -0.1566 22 FE2 3d2- -0.1338 -0.0537 0.1600 -0.5916 -0.3229 0.3527 0.3256 0.4417 -0.1953 -0.4915 23 FE2 3d1- -0.0193 0.0082 0.0495 0.0043 -0.0091 -0.0673 -0.0289 -0.0465 -0.0114 -0.0113 24 FE2 3d1- 0.0182 -0.0312 -0.1535 0.0223 0.0520 0.2650 0.1331 0.3726 0.2546 0.0469 25 FE2 3d1- -0.1718 -0.0216 0.4723 -0.2237 -0.1587 0.1082 0.0585 -0.0893 0.6720 0.3541 26 FE2 4f3- -0.0011 0.0087 0.0002 0.0003 -0.0004 0.0014 0.0000 -0.0001 0.0003 0.0011 27 FE2 4f2- 0.0006 0.0009 -0.0021 0.0006 -0.0008 -0.0058 0.0029 0.0100 0.0146 0.0135 28 FE2 4f1- -0.0034 0.0002 -0.0002 -0.0010 -0.0010 -0.0042 -0.0009 -0.0143 -0.0033 -0.0029 29 H23 1s -0.2321 0.0020 -0.7190 -0.5914 -0.2535 0.0776 0.4273 0.4190 0.1028 -0.1581 30 H23 1s 0.2786 -0.0829 1.3511 1.2211 0.6737 0.4894 -0.9381 1.2649 0.1847 -0.3829 31 O1 2py 0.0380 -0.6830 0.0617 -0.0856 0.1588 0.6593 -0.0230 -0.1430 -0.0009 -0.0055 32 O1 2py -0.0409 0.9446 -0.0457 0.1019 -0.2382 -1.0745 0.0365 0.1330 -0.0196 0.0095 33 O1 2py -0.0069 -0.5955 0.3422 0.2866 0.0554 0.1841 -0.4055 -0.5469 -0.0975 0.0247 34 O1 3d2- 0.0119 0.0216 0.0020 0.0262 -0.0099 -0.0728 -0.0036 -0.0053 -0.0085 -0.2355 35 O1 3d1- -0.0021 0.0019 0.0127 -0.0142 0.0057 0.0045 0.0001 0.0011 -0.0229 -0.4387 36 O23 1s 0.0388 0.0359 0.0674 0.0391 -0.0143 -0.1951 -0.0312 -0.1289 -0.0015 0.3756 37 O23 1s -0.2287 0.0135 -0.2435 -0.2293 -0.0872 -0.0796 -0.0137 -0.3570 -0.0390 0.7911 38 O23 2px -0.0826 -0.8846 -0.1365 -0.1933 -0.0620 -0.9165 0.0825 -0.4771 -0.1089 0.1090 39 O23 2px -0.0700 1.1134 -0.1250 0.0475 0.0949 1.6241 0.0131 1.2185 0.2722 -0.2906 40 O23 2px 0.2253 -0.9825 0.0423 0.2725 -0.1567 -0.0177 0.0700 0.6566 0.1159 -0.1694 41 O23 2py -0.1984 0.5118 -0.2305 -0.2658 -0.1666 0.3156 0.0287 -1.1725 -0.1931 0.1816 42 O23 2py -0.0203 -0.7309 -0.1601 0.0043 0.1155 -0.0946 0.1718 2.4607 0.4409 -0.4778 43 O23 2py 0.1577 0.4235 0.7981 0.7234 0.5947 0.6847 -0.5437 -0.0426 -0.0359 -0.3288 44 O23 2pz -0.1795 -0.0055 -0.0575 0.1305 0.0414 -0.0346 0.2318 -0.2704 1.3717 0.0286 45 O23 2pz 0.0920 -0.0085 -0.2047 -0.5345 -0.1784 0.0937 -0.4047 0.5125 -2.6822 -0.5042 46 O23 2pz -0.6230 0.0166 0.9746 -0.1043 -0.2594 -0.0778 0.4762 -0.2459 0.7712 -1.1407 47 O23 3d2- -0.0032 -0.0062 -0.0698 -0.0388 -0.0077 -0.0101 0.0460 0.1096 0.0165 0.0025 48 O23 3d1- 0.0435 0.0010 0.0704 0.0573 0.0084 -0.0040 -0.0099 -0.0328 0.1710 -0.5137 49 O23 3d0 0.0305 -0.0058 0.0925 0.0726 0.0385 0.0265 -0.0610 -0.0935 -0.0199 0.2060 50 O23 3d1+ 0.0359 0.0058 0.0301 0.0320 0.0327 -0.0119 0.0015 -0.0205 0.1224 0.0325 51 O23 3d2+ 0.0148 -0.0070 0.0468 0.0378 0.0212 -0.0858 -0.0250 -0.0678 -0.0196 -0.0784 52 N12 1s -0.0116 0.0018 -0.0064 0.0155 0.0033 -0.0179 0.0092 -0.0198 -0.0132 0.0021 53 N12 2px 0.1113 -0.1913 -0.4725 0.9335 -0.5134 0.1885 -0.1168 -0.0409 -0.0540 -0.0193 54 N12 2px -0.1049 0.2289 0.6988 -0.6910 0.3482 -0.3416 -0.0086 -0.0440 -0.1879 -0.0001 55 N12 2py 0.1709 0.1008 -0.0470 -0.3169 0.6247 -0.0355 -0.7537 0.0551 0.1580 0.0090 56 N12 2py -0.0357 -0.0893 0.2355 0.5592 -0.3939 -0.0739 0.6992 -0.2362 -0.2291 0.0034 57 N12 2pz 0.0895 0.0125 0.8172 -0.1748 -0.3231 0.0687 0.6977 0.0411 -0.0688 -0.0024 58 N12 2pz 0.0966 -0.0393 -0.6583 0.4612 0.4513 0.1347 -0.6314 -0.0491 -0.2776 -0.0581 59 N3 2py -0.0790 -0.0701 0.2040 -0.2595 -0.6735 -0.0002 -0.5616 0.0779 0.1458 0.0194 60 N3 2py 0.1090 0.0558 -0.3480 0.3363 0.5973 0.1296 0.5740 -0.0946 0.0309 0.0023 61 N45 1s 0.0133 0.0029 0.0101 0.0023 -0.0010 -0.0166 -0.0092 -0.0201 0.0043 -0.0015 62 N45 2px 0.0954 0.0246 0.0941 -0.0099 -0.2703 0.1132 -0.0718 -0.0193 0.0301 0.0423 63 N45 2px 0.0276 0.0693 -0.0962 0.2188 0.3486 -0.2879 -0.0266 -0.1416 0.1279 0.1307 64 N45 2py -0.8771 -0.0516 0.2146 0.1727 0.2546 0.0473 -0.0707 0.0927 -0.0934 0.0487 65 N45 2py 0.9123 0.0196 -0.1170 -0.1598 -0.2471 -0.1288 -0.0322 -0.2711 0.0733 -0.0652 66 N45 2pz -0.7668 -0.0082 0.3383 0.1726 0.0706 -0.0591 -0.1615 -0.0237 -0.0396 -0.0515 67 N45 2pz 0.5730 0.0328 -0.5575 -0.1002 -0.0350 -0.1076 0.1789 0.1225 -0.2805 -0.0508 68 N6 2py -0.3054 0.0189 -0.0430 0.2653 -0.0167 0.0010 -0.0297 0.0635 -0.0644 -0.0047 69 N6 2py 0.2640 -0.0004 0.0851 -0.4329 -0.0694 0.1286 0.0642 -0.0178 -0.0829 -0.1625 Orbital 51 52 Energy 2.2370 2.2507 1 FE1 2py -0.0061 -0.0054 2 FE1 2py -0.0487 -0.0421 3 FE1 2py 0.0634 0.0459 4 FE1 2py -0.2371 0.1244 5 FE1 2py -0.0669 0.0326 6 FE1 3d2- -0.0178 0.0111 7 FE1 3d2- 0.0722 -0.0585 8 FE1 3d2- 0.1188 -0.1132 9 FE1 3d1- 0.0183 -0.0333 10 FE1 3d1- -0.0034 0.0428 11 FE1 3d1- 0.1603 -0.1846 12 FE1 4f3- -0.0046 -0.0032 13 FE1 4f2- 0.0080 -0.0087 14 FE1 4f1- 0.0039 -0.0041 15 FE2 2py 0.0213 -0.0099 16 FE2 2py 0.1717 -0.0790 17 FE2 2py -0.2133 0.0936 18 FE2 2py 0.1646 0.0275 19 FE2 2py 0.0437 0.0178 20 FE2 3d2- -0.0022 0.0094 21 FE2 3d2- 0.0217 -0.0500 22 FE2 3d2- 0.0133 -0.1080 23 FE2 3d1- -0.0237 0.0266 24 FE2 3d1- 0.0432 -0.0345 25 FE2 3d1- -0.0193 0.1151 26 FE2 4f3- -0.0045 -0.0033 27 FE2 4f2- -0.0046 0.0090 28 FE2 4f1- 0.0023 -0.0047 29 H23 1s -0.0076 0.0019 30 H23 1s 0.2044 -0.3455 31 O1 2py 0.0080 0.0128 32 O1 2py 0.0142 -0.0394 33 O1 2py -0.1513 0.0130 34 O1 3d2- 0.7771 -0.0937 35 O1 3d1- -0.0437 0.0263 36 O23 1s -0.7144 1.0845 37 O23 1s -1.0432 1.6232 38 O23 2px 0.0481 -0.0330 39 O23 2px -0.0535 0.0662 40 O23 2px -0.0323 -0.3298 41 O23 2py 0.0505 -0.0686 42 O23 2py -0.0653 0.0412 43 O23 2py 0.2101 -0.1532 44 O23 2pz 0.0125 -0.0098 45 O23 2pz -0.1035 0.0311 46 O23 2pz -0.1725 0.0002 47 O23 3d2- -0.0924 -0.8942 48 O23 3d1- -0.0986 -0.0342 49 O23 3d0 0.3707 -0.5651 50 O23 3d1+ 0.0401 0.0430 51 O23 3d2+ -0.6789 -0.7323 52 N12 1s 0.0010 -0.0011 53 N12 2px -0.0132 -0.0073 54 N12 2px 0.0075 0.0428 55 N12 2py 0.0177 -0.0132 56 N12 2py -0.0329 0.0162 57 N12 2pz 0.0160 -0.0266 58 N12 2pz -0.0767 0.1088 59 N3 2py 0.0016 -0.0117 60 N3 2py 0.0317 0.0061 61 N45 1s 0.0011 -0.0020 62 N45 2px -0.0022 -0.0147 63 N45 2px 0.0294 0.0491 64 N45 2py 0.0261 -0.0141 65 N45 2py -0.0442 0.0100 66 N45 2pz -0.0257 0.0288 67 N45 2pz 0.0423 -0.0817 68 N6 2py -0.0051 -0.0098 69 N6 2py 0.0097 0.0052 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.131564 0.017309 1858 u2du20 udud -0.564885 0.319095 1860 u2du20 uudd -0.198412 0.039367 1869 u2du20 0du2 0.056478 0.003190 2062 2uud20 udud 0.075749 0.005738 2113 u2ud20 udud -0.326379 0.106523 2115 u2ud20 uudd -0.114682 0.013152 2470 uud220 udud 0.424166 0.179917 2472 uud220 uudd 0.148996 0.022200 3114 u2dudu d2u0 -0.138745 0.019250 3116 u2dudu u2d0 0.080099 0.006416 3289 u2uddu d2u0 -0.080020 0.006403 3534 uud2du d2u0 0.104136 0.010844 3536 uud2du u2d0 -0.060118 0.003614 4480 2uuu20 ddud -0.053951 0.002911 4502 u2uu20 ddud 0.232015 0.053831 4505 u2uu20 dudd 0.082819 0.006859 4506 u2uu20 uddd 0.189029 0.035732 4546 uuu220 ddud 0.151522 0.022959 4549 uuu220 dudd 0.054089 0.002926 4550 uuu220 uddd 0.123447 0.015239 4686 u22u0d udud 0.054129 0.002930 5120 u2duud d2u0 0.080106 0.006417 5124 u2duuu d2d0 -0.065416 0.004279 5732 uud2ud d2u0 -0.060227 0.003627 5936 u2uudd d2u0 0.065410 0.004278 5940 u2uudu d2d0 -0.053389 0.002850 7132 u2du02 udud 0.075116 0.005642 7744 uud202 udud -0.056438 0.003185 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16997.4721077.84 Integral section 0.00 0.00 Orbital transfm. 16.57 16.75 3-part. density 1139.26 1139.48 Integral section 0.81 1.93 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .61E+09 .19E+09 CPU sec: 1389.5 1659.0 3048.5 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .31E+05 CPU sec: 0.1 0.1 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+06 .11E+03 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .10E+10 .14E+09 CPU sec: 1697.6 1646.7 3344.3 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .33E+07 .54E+06 CPU sec: 3.1 2.3 5.4 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: 99. 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: 99. 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .97E+06 .15E+07 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 32. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.4 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.4 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 3090.4 3308.2 6398.6 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007711-0.052106-0.014696-0.169992-0.149266-0.074568-0.246641-0.754545-1.469525 0.012308 2 -0.008094-0.052282-0.014884-0.170032-0.149523-0.074787-0.247156-0.754885-1.471643 0.003263 3 -0.008092-0.052268-0.014883-0.170051-0.149482-0.074784-0.247146-0.754829-1.471535 0.000708 4 -0.008103-0.052254-0.014876-0.170075-0.149463-0.074783-0.247128-0.754800-1.471481 0.000671 5 -0.008102-0.052259-0.014878-0.170069-0.149473-0.074784-0.247133-0.754815-1.471513 0.000049 6 -0.008102-0.052259-0.014878-0.170067-0.149473-0.074783-0.247133-0.754814-1.471509 0.000012 7 -0.008102-0.052259-0.014878-0.170067-0.149473-0.074783-0.247133-0.754815-1.471510 0.000003 8 -0.008102-0.052259-0.014878-0.170067-0.149473-0.074783-0.247133-0.754815-1.471510 0.000001 9 -0.008102-0.052259-0.014878-0.170067-0.149473-0.074783-0.247133-0.754815-1.471510 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00278627 -0.00531554 -0.00810181 VJTIP -0.00954740 -0.00407504 -0.01362243 VJTIM -0.00693979 -0.03169700 -0.03863679 ATVX -0.01035197 -0.00452600 -0.01487797 AIVX -0.10434640 -0.06572089 -0.17006729 VJAIP -0.04195758 -0.03785766 -0.07981524 VJAIM -0.03577460 -0.03388311 -0.06965771 BVATP -0.01468372 -0.00546756 -0.02015128 BVATM -0.01770815 -0.03692360 -0.05463175 BJATP -0.07896682 -0.03669262 -0.11565945 BJATM -0.08342981 -0.04804361 -0.13147342 BJAIP -0.30881599 -0.18042022 -0.48923621 BJAIM -0.12668453 -0.13889398 -0.26557851 Summed: -0.84199302 -0.62951684 -1.47150986 Reference energy: -303.5100275152 E2 (Non-variational): -1.4715098621 Shift correction: -0.0267239998 E2 (Variational): -1.4982338619 Total energy: -305.0082613771 Residual norm: 0.0000000926 Reference weight: 0.73165 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0896610037 One Inactive Excited: -0.4253019657 Two Inactive Excited: -0.9565468927 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.00803131 -0.00001608 0.00000085 0.00000000 VJTU 1 Mu1.0002 In1.007 0.04738335 -0.00003814 0.00000980 0.00000000 VJTU 1 Mu1.0003 In1.007 0.10728528 0.00002690 -0.00001519 0.00000000 VJTU 1 Mu1.0004 In1.007 0.14783993 -0.00015903 0.00012905 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.17327728 -0.00004041 0.00003703 0.00000000 VJTU 1 Mu1.0006 In1.007 0.22423910 0.00001252 -0.00001723 0.00000000 VJTU 1 Mu1.0007 In1.007 0.22831016 0.00001744 -0.00001366 0.00000000 VJTU 1 Mu1.0008 In1.007 0.24362744 0.00000263 -0.00000427 0.00000000 VJTU 1 Mu1.0009 In1.007 0.26069807 0.00001764 -0.00000894 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26847589 0.00001884 0.00002921 0.00000000 VJTU 1 Mu1.0011 In1.007 0.28105559 -0.00007416 0.00005309 0.00000000 VJTU 1 Mu1.0012 In1.007 0.28305626 -0.00019624 0.00022082 -0.00000004 VJTU 1 Mu1.0013 In1.007 0.28512893 0.00011597 -0.00012503 -0.00000001 VJTU 1 Mu1.0014 In1.007 0.29025628 0.00001651 -0.00002921 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.01557756 0.00000866 0.00000090 0.00000000 VJTU 1 Mu1.0002 In1.008 0.02377447 -0.00003677 0.00000505 0.00000000 VJTU 1 Mu1.0003 In1.008 0.08367641 0.00001021 -0.00000532 0.00000000 VJTU 1 Mu1.0004 In1.008 0.12423106 -0.00013182 0.00010668 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.14966841 -0.00003516 0.00003577 0.00000000 VJTU 1 Mu1.0006 In1.008 0.20063022 0.00001391 -0.00002090 0.00000000 VJTU 1 Mu1.0007 In1.008 0.20470129 0.00003115 -0.00003432 0.00000000 VJTU 1 Mu1.0008 In1.008 0.22001856 -0.00001995 0.00000830 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23708919 0.00000043 -0.00000267 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24486702 -0.00008926 0.00006812 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.25744671 -0.00006582 0.00004933 0.00000000 VJTU 1 Mu1.0012 In1.008 0.25944739 -0.00007273 0.00004628 0.00000000 VJTU 1 Mu1.0013 In1.008 0.26152006 0.00006604 -0.00006627 0.00000000 VJTU 1 Mu1.0014 In1.008 0.26664741 -0.00000996 0.00000431 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27777704 -0.00002444 0.00002521 0.00000000 VJTU 1 Mu1.0016 In1.008 0.29159738 -0.00003298 0.00004293 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29570201 0.00012806 -0.00025295 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.57734505 0.00006275 0.00007161 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.53799302 0.00022387 0.00026069 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.47809108 -0.00014419 -0.00020018 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.43753643 0.00079790 0.00102447 0.00000082 VJTU 1 Mu1.0005 In1.009 -0.41209908 0.00024129 0.00029107 0.00000007 VJTU 1 Mu1.0006 In1.009 -0.36113727 -0.00001470 -0.00007068 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.35706620 -0.00002824 -0.00020468 0.00000001 VJTU 1 Mu1.0008 In1.009 -0.34174893 0.00005608 0.00002601 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32467830 -0.00000725 -0.00000030 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31690047 0.00011187 0.00013138 0.00000001 VJTU 1 Mu1.0011 In1.009 -0.30432078 0.00038461 0.00047730 0.00000018 VJTU 1 Mu1.0012 In1.009 -0.30232010 0.00043848 0.00040792 0.00000018 VJTU 1 Mu1.0013 In1.009 -0.30024743 -0.00024356 -0.00005935 0.00000001 VJTU 1 Mu1.0014 In1.009 -0.29512008 0.00004538 0.00004638 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.28399045 -0.00005566 -0.00005356 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.27017011 -0.00003070 -0.00001159 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26606548 -0.00010731 -0.00013330 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25748145 0.00007801 -0.00006155 0.00000000 VJTU 1 Mu1.0019 In1.009 -0.25373908 0.00009482 0.00010750 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24338631 -0.00006602 -0.00007223 0.00000000 VJTU 1 Mu1.0021 In1.009 -0.24069815 0.00001948 -0.00002578 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23731286 0.00001159 0.00000161 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23612605 -0.00022927 0.00005461 -0.00000001 VJTU 1 Mu1.0024 In1.009 -0.23388507 0.00001400 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0.00000001 VJTIP 2 Mu2.0004 In2.005 In1.011 -0.24312786 0.00007618 0.00004126 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.011 -0.17702816 0.00006702 0.00001846 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.011 -0.12859752 0.00012334 0.00015459 0.00000002 VJTIP 2 Mu2.0007 In2.005 In1.011 0.08941023 0.00048953 -0.00021773 -0.00000011 VJTIP 2 Mu2.0008 In2.005 In1.011 0.16784690 -0.00016383 0.00012436 -0.00000002 VJTIP 2 Mu2.0009 In2.005 In1.011 0.23291583 0.00070388 -0.00065567 -0.00000046 VJTIP 2 Mu2.0010 In2.005 In1.011 0.25784255 0.00019525 -0.00016394 -0.00000003 VJTIP 2 Mu2.0001 In2.005 In1.012 -0.45556245 0.00000451 -0.00001104 0.00000000 VJTIP 2 Mu2.0002 In2.005 In1.012 -0.40677664 -0.00023054 -0.00031613 0.00000007 VJTIP 2 Mu2.0003 In2.005 In1.012 -0.36269310 -0.00002395 -0.00004973 0.00000000 VJTIP 2 Mu2.0004 In2.005 In1.012 -0.31295052 0.00003151 0.00005136 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.012 -0.24685082 -0.00018916 -0.00021776 0.00000004 VJTIP 2 Mu2.0006 In2.005 In1.012 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VJTIP 2 Mu2.0008 In2.005 In1.013 0.08720714 -0.00014655 0.00008389 -0.00000001 VJTIP 2 Mu2.0009 In2.005 In1.013 0.15227607 0.00078815 -0.00076536 -0.00000060 VJTIP 2 Mu2.0010 In2.005 In1.013 0.17720279 0.00022853 -0.00026182 -0.00000006 VJTIP 2 Mu2.0011 In2.005 In1.013 0.25174973 -0.00007500 0.00015443 -0.00000001 VJTIP 2 Mu2.0012 In2.005 In1.013 0.29878552 -0.00083819 0.00114156 -0.00000096 VJTIP 2 Mu2.0001 In2.005 In1.014 -0.49866469 0.00013171 0.00024143 0.00000003 VJTIP 2 Mu2.0002 In2.005 In1.014 -0.44987889 0.00001287 0.00001240 0.00000000 VJTIP 2 Mu2.0003 In2.005 In1.014 -0.40579534 0.00012322 0.00012753 0.00000002 VJTIP 2 Mu2.0004 In2.005 In1.014 -0.35605277 0.00000249 -0.00000794 0.00000000 VJTIP 2 Mu2.0005 In2.005 In1.014 -0.28995307 -0.00004392 0.00010219 0.00000000 VJTIP 2 Mu2.0006 In2.005 In1.014 -0.24152243 -0.00033865 -0.00045154 0.00000015 VJTIP 2 Mu2.0007 In2.005 In1.014 -0.02351467 0.00124824 0.00015281 0.00000019 VJTIP 2 Mu2.0008 In2.005 In1.014 0.05492199 0.00026207 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0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.37443991 -0.00065226 -0.00091450 0.00000060 VJTIP 2 Mu2.0003 In2.006 In1.010 -0.33035637 0.00011180 0.00016879 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.010 -0.28061380 0.00024149 0.00029665 0.00000007 VJTIP 2 Mu2.0005 In2.006 In1.010 -0.21451409 -0.00069177 -0.00075651 0.00000052 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.16608346 0.00045029 0.00035893 0.00000016 VJTIP 2 Mu2.0007 In2.006 In1.010 0.05192430 -0.00033353 0.00009758 -0.00000003 VJTIP 2 Mu2.0008 In2.006 In1.010 0.13036096 0.00009324 -0.00006227 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.010 0.19542989 -0.00103730 0.00089638 -0.00000093 VJTIP 2 Mu2.0010 In2.006 In1.010 0.22035661 -0.00034884 0.00027753 -0.00000010 VJTIP 2 Mu2.0011 In2.006 In1.010 0.29490356 -0.00008422 -0.00020974 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.43673544 -0.00001890 0.00005443 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.38794964 0.00024662 0.00033817 0.00000008 VJTIP 2 Mu2.0003 In2.006 In1.011 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VJTIP 2 Mu2.0005 In2.006 In1.012 -0.29784648 -0.00038853 -0.00045476 0.00000018 VJTIP 2 Mu2.0006 In2.006 In1.012 -0.24941585 0.00049108 0.00052155 0.00000026 VJTIP 2 Mu2.0007 In2.006 In1.012 -0.03140809 0.00017603 0.00003705 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.012 0.04702857 -0.00032875 0.00009857 -0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.012 0.11209750 0.00131918 -0.00089597 -0.00000118 VJTIP 2 Mu2.0010 In2.006 In1.012 0.13702422 0.00042643 -0.00038594 -0.00000016 VJTIP 2 Mu2.0011 In2.006 In1.012 0.21157116 -0.00000411 -0.00005706 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 0.25860695 -0.00038247 0.00047092 -0.00000018 VJTIP 2 Mu2.0013 In2.006 In1.012 0.27888728 0.00264962 -0.00332003 -0.00000880 VJTIP 2 Mu2.0001 In2.006 In1.013 -0.51737520 0.00029420 0.00039337 0.00000012 VJTIP 2 Mu2.0002 In2.006 In1.013 -0.46858940 -0.00066643 -0.00097006 0.00000065 VJTIP 2 Mu2.0003 In2.006 In1.013 -0.42450586 0.00009147 0.00009010 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.37476328 0.00052135 0.00066135 0.00000034 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.30866358 0.00085849 0.00115705 0.00000099 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.26023294 -0.00026086 -0.00028639 0.00000007 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.04222519 -0.00023372 -0.00006538 0.00000002 VJTIP 2 Mu2.0008 In2.006 In1.013 0.03621148 -0.00013736 0.00003747 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.013 0.10128041 0.00137771 -0.00092172 -0.00000127 VJTIP 2 Mu2.0010 In2.006 In1.013 0.12620713 0.00047954 -0.00050595 -0.00000024 VJTIP 2 Mu2.0011 In2.006 In1.013 0.20075407 0.00009862 -0.00030279 -0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.013 0.24778985 0.00065949 -0.00078055 -0.00000051 VJTIP 2 Mu2.0013 In2.006 In1.013 0.26807018 -0.00403757 0.00518927 -0.00002095 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.54966035 0.00032476 0.00053585 0.00000017 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.50087455 -0.00012758 -0.00020258 0.00000003 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.45679100 -0.00044963 -0.00055453 0.00000025 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.40704843 -0.00087744 -0.00121753 0.00000107 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.34094873 0.00047555 0.00072753 0.00000035 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.29251809 0.00084775 0.00103787 0.00000088 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.07451034 0.00133351 0.00056646 0.00000076 VJTIP 2 Mu2.0008 In2.006 In1.014 0.00392633 0.00017572 -0.00000324 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 0.06899526 -0.00024056 0.00004390 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 0.09392198 -0.00008261 -0.00010629 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.014 0.16846892 -0.00004647 -0.00003150 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 0.21550470 -0.00021915 0.00030413 -0.00000007 VJTIP 2 Mu2.0013 In2.006 In1.014 0.23578504 0.00156306 -0.00171642 -0.00000268 VJTIP 2 Mu2.0014 In2.006 In1.014 0.27223139 0.00021325 0.00015604 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28283122 -0.00007880 -0.00002386 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56190972 -0.00020906 -0.00027483 0.00000006 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51312392 0.00007497 0.00005802 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.46904037 0.00012691 0.00017779 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.41929780 -0.00033832 -0.00037356 0.00000013 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35319810 -0.00086582 -0.00124259 0.00000108 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30476746 0.00041397 0.00041441 0.00000017 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.08675971 -0.00056419 -0.00026794 0.00000015 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.00832304 -0.00017111 -0.00000739 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.05674589 0.00014593 -0.00000529 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08167261 0.00005629 0.00003257 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.15621955 0.00003299 -0.00008464 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.20325534 -0.00012851 0.00006008 -0.00000001 VJTIP 2 Mu2.0013 In2.006 In1.015 0.22353567 0.00091565 -0.00115949 -0.00000106 VJTIP 2 Mu2.0014 In2.006 In1.015 0.25998202 0.00004517 -0.00011220 -0.00000001 VJTIP 2 Mu2.0015 In2.006 In1.015 0.27058186 0.00002088 0.00000207 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.59269268 -0.00028102 -0.00034967 0.00000010 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54390688 0.00038770 0.00041436 0.00000016 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.49982333 -0.00034952 -0.00042590 0.00000015 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.45008076 -0.00001010 -0.00001572 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.38398106 -0.00134341 -0.00187698 0.00000252 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33555042 0.00047856 0.00046413 0.00000022 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.11754266 -0.00006337 -0.00002380 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.03910600 -0.00036416 -0.00007870 0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.016 0.02596293 0.00072783 -0.00009327 -0.00000007 VJTIP 2 Mu2.0010 In2.006 In1.016 0.05088965 0.00022602 -0.00006649 -0.00000002 VJTIP 2 Mu2.0011 In2.006 In1.016 0.12543659 0.00000227 -0.00009186 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.17247238 -0.00045653 0.00036479 -0.00000017 VJTIP 2 Mu2.0013 In2.006 In1.016 0.19275271 0.00306095 -0.00336305 -0.00001029 VJTIP 2 Mu2.0014 In2.006 In1.016 0.22919906 0.00032744 -0.00021201 -0.00000007 VJTIP 2 Mu2.0015 In2.006 In1.016 0.23979890 -0.00022251 0.00022974 -0.00000005 VJTIP 2 Mu2.0016 In2.006 In1.016 0.28845559 -0.00003802 0.00001406 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60520953 0.00017861 0.00025298 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55642373 -0.00031424 -0.00029301 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.51234018 -0.00063659 -0.00079492 0.00000051 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.46259761 -0.00054719 -0.00076769 0.00000042 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.39649791 -0.00033865 -0.00042396 0.00000014 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.34806727 0.00071046 0.00093696 0.00000067 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.13005952 0.00102589 0.00071793 0.00000074 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.05162285 -0.00016592 -0.00005353 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.01344608 0.00057336 -0.00004697 -0.00000003 VJTIP 2 Mu2.0010 In2.006 In1.017 0.03837280 0.00018755 -0.00003718 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 0.11291974 -0.00001342 0.00016743 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.15995553 -0.00043434 0.00047192 -0.00000020 VJTIP 2 Mu2.0013 In2.006 In1.017 0.18023586 0.00305459 -0.00311709 -0.00000952 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21668221 0.00028750 -0.00056949 -0.00000016 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22728205 -0.00025698 0.00036511 -0.00000009 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27593873 -0.00000807 0.00000673 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23243812 -0.00034404 0.00043915 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28122392 0.00121523 -0.00167979 -0.00000204 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20882925 0.00017828 -0.00020788 -0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25761505 -0.00052037 0.00069460 -0.00000036 VJTIP 2 Mu2.0001 In2.007 In1.009 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Mu2.0004 In2.007 In1.010 -0.28704531 -0.00059060 -0.00075623 0.00000045 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.22094561 0.00020763 0.00023838 0.00000005 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.17251497 -0.00061343 -0.00050677 0.00000031 VJTIP 2 Mu2.0007 In2.007 In1.010 0.04549278 -0.00000905 0.00001782 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 0.12392945 0.00033544 -0.00021301 -0.00000007 VJTIP 2 Mu2.0009 In2.007 In1.010 0.18899838 -0.00118496 0.00096646 -0.00000115 VJTIP 2 Mu2.0010 In2.007 In1.010 0.21392510 -0.00036408 0.00026544 -0.00000010 VJTIP 2 Mu2.0011 In2.007 In1.010 0.28847204 0.00003532 -0.00037139 -0.00000001 VJTIP 2 Mu2.0001 In2.007 In1.011 -0.44316696 0.00007494 0.00010010 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.011 -0.39438116 -0.00013257 -0.00016070 0.00000002 VJTIP 2 Mu2.0003 In2.007 In1.011 -0.35029761 0.00038974 0.00049536 0.00000019 VJTIP 2 Mu2.0004 In2.007 In1.011 -0.30055504 0.00161765 0.00209477 0.00000339 VJTIP 2 Mu2.0005 In2.007 In1.011 -0.23445534 0.00001310 0.00001037 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.011 -0.18602470 -0.00028757 -0.00032279 0.00000009 VJTIP 2 Mu2.0007 In2.007 In1.011 0.03198306 -0.00056981 0.00009980 -0.00000006 VJTIP 2 Mu2.0008 In2.007 In1.011 0.11041972 -0.00005940 0.00005235 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.17548865 0.00064375 -0.00060961 -0.00000039 VJTIP 2 Mu2.0010 In2.007 In1.011 0.20041537 0.00022117 -0.00018922 -0.00000004 VJTIP 2 Mu2.0011 In2.007 In1.011 0.27496231 0.00003252 0.00009075 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.012 -0.51298962 0.00020290 0.00024608 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.012 -0.46420382 -0.00081543 -0.00113134 0.00000092 VJTIP 2 Mu2.0003 In2.007 In1.012 -0.42012028 0.00028490 0.00037822 0.00000011 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.37037770 0.00073992 0.00102341 0.00000076 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30427800 0.00003962 0.00000262 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25584737 -0.00059891 -0.00065780 0.00000039 VJTIP 2 Mu2.0007 In2.007 In1.012 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VJTIP 2 Mu2.0007 In2.007 In1.013 -0.04865670 0.00040253 0.00012918 0.00000005 VJTIP 2 Mu2.0008 In2.007 In1.013 0.02977996 -0.00022438 0.00004625 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.013 0.09484889 0.00091038 -0.00055414 -0.00000050 VJTIP 2 Mu2.0010 In2.007 In1.013 0.11977561 0.00030815 -0.00034146 -0.00000011 VJTIP 2 Mu2.0011 In2.007 In1.013 0.19432255 0.00002825 -0.00025499 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.013 0.24135834 -0.00000605 0.00000563 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.013 0.26163867 0.00020355 -0.00035691 -0.00000007 VJTIP 2 Mu2.0014 In2.007 In1.013 0.29808503 -0.00013002 -0.00047334 0.00000006 VJTIP 2 Mu2.0001 In2.007 In1.014 -0.55609187 -0.00013736 -0.00011407 0.00000002 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.50730606 0.00008498 0.00010280 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.46322252 0.00109648 0.00155607 0.00000171 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.41347995 0.00141055 0.00198253 0.00000280 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.34738024 -0.00054043 -0.00090414 0.00000049 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.29894961 -0.00043237 -0.00044112 0.00000019 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.08094185 -0.00144350 -0.00065156 0.00000094 VJTIP 2 Mu2.0008 In2.007 In1.014 -0.00250519 0.00003504 0.00000134 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.06256374 -0.00033314 0.00021171 -0.00000007 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08749046 -0.00009583 0.00001827 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.16203740 0.00004788 -0.00030420 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.014 0.20907319 0.00004836 -0.00053400 -0.00000003 VJTIP 2 Mu2.0013 In2.007 In1.014 0.22935352 -0.00038018 0.00021446 -0.00000008 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26579988 0.00000108 -0.00041333 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27639971 0.00026361 -0.00025838 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56834124 0.00030974 0.00039521 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51955543 -0.00083814 -0.00109319 0.00000092 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47547189 0.00047672 0.00066394 0.00000032 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42572931 0.00136370 0.00183303 0.00000250 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.35962961 0.00042290 0.00065209 0.00000028 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31119898 -0.00024212 -0.00023989 0.00000006 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.09319122 0.00045071 0.00021325 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.01475456 -0.00000960 -0.00000441 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.05031437 0.00053371 -0.00022756 -0.00000012 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07524110 0.00019187 -0.00010017 -0.00000002 VJTIP 2 Mu2.0011 In2.007 In1.015 0.14978804 0.00003838 -0.00005544 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19682382 0.00011509 0.00018680 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.21710415 -0.00041201 0.00060138 -0.00000025 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25355051 -0.00003377 0.00004446 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26415034 0.00046779 -0.00049402 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.59912420 0.00048794 0.00066142 0.00000032 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.55033839 -0.00038292 -0.00053690 0.00000021 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50625485 -0.00066063 -0.00099400 0.00000066 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45651227 -0.00020654 -0.00035126 0.00000007 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.39041257 0.00039580 0.00055925 0.00000022 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34198194 -0.00053982 -0.00053813 0.00000029 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.12397418 -0.00049022 -0.00033502 0.00000016 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.04553752 0.00023307 0.00003244 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.01953141 0.00015241 -0.00007665 -0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04445814 0.00004971 -0.00005880 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.016 0.11900508 -0.00003851 -0.00013296 0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.016 0.16604086 0.00021847 -0.00007524 -0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.016 0.18632119 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In2.007 In1.017 0.03194128 0.00003973 -0.00000907 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.10648823 0.00000576 0.00011994 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.15352401 0.00016213 -0.00049122 -0.00000008 VJTIP 2 Mu2.0013 In2.007 In1.017 0.17380434 -0.00130616 0.00120943 -0.00000158 VJTIP 2 Mu2.0014 In2.007 In1.017 0.21025070 -0.00019271 0.00074713 -0.00000014 VJTIP 2 Mu2.0015 In2.007 In1.017 0.22085053 -0.00009038 0.00000975 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.017 0.26950722 -0.00022184 0.00030058 -0.00000007 VJTIP 2 Mu2.0001 In2.008 In1.007 0.19459931 -0.00019251 0.00022175 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.007 0.24338511 0.00073896 -0.00095677 -0.00000071 VJTIP 2 Mu2.0003 In2.008 In1.007 0.28746865 -0.00010037 0.00013972 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.008 0.17099043 0.00018846 -0.00020764 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.008 0.21977624 -0.00040398 0.00050119 -0.00000020 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26385978 0.00008496 -0.00013840 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0.00006027 0.00009240 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.32488412 0.00004915 0.00009501 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.25878442 -0.00020974 -0.00028376 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.21035379 -0.00002697 -0.00005759 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 0.00765397 -0.00014818 0.00000667 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.08609063 0.00010595 -0.00005220 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.010 0.15115956 -0.00067176 0.00051073 -0.00000034 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17608629 -0.00021971 0.00020591 -0.00000005 VJTIP 2 Mu2.0011 In2.008 In1.010 0.25063323 -0.00004609 -0.00022053 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29766901 -0.00009029 -0.00002587 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48100577 -0.00002456 -0.00004378 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43221997 0.00004265 0.00008378 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38813643 -0.00015612 -0.00023503 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33839385 0.00006731 -0.00000107 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27229415 -0.00003763 -0.00004388 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22386351 0.00017668 0.00020620 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.00585576 0.00013733 0.00000492 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.07258091 -0.00008695 0.00003863 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.13764984 0.00049244 -0.00035103 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16257656 0.00017359 -0.00019776 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23712350 0.00005864 0.00019754 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28415928 0.00011439 0.00002964 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55082844 0.00003449 0.00002216 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50204263 -0.00033351 -0.00048439 0.00000016 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45795909 -0.00026034 -0.00040046 0.00000010 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40821652 -0.00023556 -0.00034505 0.00000008 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34211681 -0.00020222 -0.00030470 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29368618 0.00004000 0.00003444 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.07567842 -0.00000897 -0.00000195 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 0.00275824 -0.00022701 0.00000419 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.06782717 0.00114536 -0.00050705 -0.00000058 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09275389 0.00037690 -0.00024521 -0.00000009 VJTIP 2 Mu2.0011 In2.008 In1.012 0.16730084 0.00001760 -0.00002925 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21433662 -0.00005092 0.00006973 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 0.23461695 0.00063247 -0.00074959 -0.00000047 VJTIP 2 Mu2.0014 In2.008 In1.012 0.27106331 -0.00006933 0.00013623 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28166314 0.00009701 -0.00014643 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56164553 0.00018689 0.00032433 0.00000006 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51285973 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In2.008 In1.013 0.27084604 0.00014880 -0.00022182 -0.00000003 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59393068 0.00006640 0.00018649 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54514488 -0.00019379 -0.00030709 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.50106133 -0.00014041 -0.00022993 0.00000003 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.45131876 -0.00017037 -0.00036095 0.00000006 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38521906 0.00007403 0.00010363 0.00000001 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33678842 -0.00000074 -0.00001251 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.11878067 0.00033471 0.00021083 0.00000007 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.04034400 0.00010574 0.00002576 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.02472493 -0.00027392 0.00004249 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.04965165 -0.00010317 -0.00003678 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.12419859 -0.00004771 0.00016601 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.17123437 -0.00007954 0.00025748 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0.01247556 0.00038070 -0.00002968 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.015 0.03740228 0.00012614 -0.00000764 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.11194922 -0.00001932 -0.00008104 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.15898501 -0.00003137 -0.00006205 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.17926534 0.00015339 -0.00020502 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21571169 -0.00002477 0.00005961 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22631153 -0.00002899 0.00001734 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27496822 -0.00072080 0.00078939 -0.00000057 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.63696301 0.00016416 0.00020840 0.00000003 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.58817721 -0.00019677 -0.00032186 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.54409366 -0.00004528 -0.00004792 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.49435109 0.00108867 0.00155432 0.00000169 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.42825139 -0.00030764 -0.00045519 0.00000014 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.37982075 -0.00014018 -0.00022630 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.16181299 -0.00008981 -0.00006250 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.08337633 -0.00016825 -0.00008450 0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.01830740 0.00063010 0.00007388 0.00000005 VJTIP 2 Mu2.0010 In2.008 In1.016 0.00661932 0.00021856 -0.00001045 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.016 0.08116626 0.00002270 -0.00004206 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.12820205 -0.00008081 0.00004942 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.016 0.14848238 0.00066204 -0.00061844 -0.00000041 VJTIP 2 Mu2.0014 In2.008 In1.016 0.18492873 -0.00000288 0.00004652 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19552857 -0.00004892 0.00004640 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.24418526 0.00051577 -0.00077649 -0.00000040 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.64947986 0.00008539 0.00009602 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.60069406 -0.00022636 -0.00019995 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.55661051 -0.00026116 -0.00038443 0.00000010 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.50686794 0.00065727 0.00080309 0.00000053 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.44076824 -0.00014265 -0.00022372 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.39233760 -0.00001893 -0.00000480 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.17432985 0.00020997 0.00018506 0.00000004 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.09589318 -0.00006227 -0.00003753 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.03082425 0.00038346 0.00007691 0.00000003 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.00589753 0.00012818 0.00000768 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.06864941 0.00002744 0.00011399 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.11568520 -0.00008557 0.00016313 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.017 0.13596553 0.00070597 -0.00055848 -0.00000039 VJTIP 2 Mu2.0014 In2.008 In1.017 0.17241188 0.00003888 -0.00015223 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.017 0.18301172 -0.00000894 0.00003672 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.23166840 0.00033103 -0.00044964 -0.00000015 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17390308 -0.00031189 0.00032758 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22268889 0.00116747 -0.00145594 -0.00000170 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26677243 0.00000232 -0.00001412 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15029421 0.00007394 -0.00006263 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19908001 -0.00006656 0.00006757 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24316356 0.00037797 -0.00048060 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29290613 0.00135448 -0.00190804 -0.00000258 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41147328 0.00026156 0.00034026 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36268748 -0.00074345 -0.00088119 0.00000066 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31860393 0.00002513 0.00002491 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26886136 -0.00082618 -0.00090945 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20276166 -0.00109717 -0.00114179 0.00000125 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15433102 -0.00036275 -0.00031594 0.00000011 VJTIP 2 Mu2.0007 In2.009 In1.009 0.06367673 -0.00036440 0.00015599 -0.00000006 VJTIP 2 Mu2.0008 In2.009 In1.009 0.14211340 0.00019409 -0.00016786 -0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.009 0.20718233 -0.00126369 0.00139134 -0.00000176 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23210905 -0.00041999 0.00050516 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48819227 0.00038915 0.00047649 0.00000019 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.43940647 -0.00090406 -0.00116119 0.00000105 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39532292 0.00020711 0.00026231 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34558035 0.00041303 0.00049858 0.00000021 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27948065 0.00089529 0.00117356 0.00000105 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23105001 0.00025051 0.00030500 0.00000008 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.01304226 0.00026287 0.00002372 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.010 0.06539441 0.00001425 -0.00000744 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.13046334 0.00012766 -0.00007634 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15539006 0.00008022 -0.00005836 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.22993700 0.00006176 -0.00001091 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27697279 0.00005285 -0.00008731 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.010 0.29725312 -0.00024246 0.00036858 -0.00000009 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50170200 0.00027298 0.00039191 0.00000011 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45291619 -0.00016943 -0.00026612 0.00000005 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40883265 -0.00085523 -0.00116301 0.00000099 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35909008 -0.00127442 -0.00165416 0.00000211 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29299037 -0.00001033 0.00000471 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24455974 -0.00005126 -0.00006623 0.00000000 VJTIP 2 Mu2.0007 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0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.09637465 0.00026057 0.00016222 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.01793798 -0.00030640 -0.00003857 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.012 0.04713095 0.00174250 -0.00056205 -0.00000098 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07205767 0.00059410 -0.00028493 -0.00000017 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14660461 0.00005415 -0.00003472 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19364039 0.00008487 -0.00009466 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.21392073 -0.00019785 0.00022995 -0.00000005 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25036708 -0.00022912 0.00029870 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26096692 0.00010553 -0.00013948 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58234176 -0.00049145 -0.00068006 0.00000033 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53355595 -0.00057535 -0.00073651 0.00000042 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48947241 0.00018015 0.00023538 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.013 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0.01670606 0.00030361 -0.00003622 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.09125300 0.00002886 -0.00000685 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.13828878 0.00010046 -0.00009487 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.15856911 -0.00051928 0.00054967 -0.00000029 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19501547 -0.00021920 0.00025715 -0.00000006 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20561530 -0.00010634 0.00011014 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25427199 0.00031471 -0.00037038 -0.00000012 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65765923 0.00117231 0.00159811 0.00000187 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.60887343 0.00004443 0.00012779 0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56478989 -0.00013047 -0.00013538 0.00000002 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51504731 -0.00069418 -0.00092965 0.00000065 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.44894761 0.00109090 0.00154074 0.00000168 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.40051698 0.00043500 0.00064006 0.00000028 VJTIP 2 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0.21097218 0.00002446 -0.00001778 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 0.29956264 0.00038379 -0.00050897 -0.00000020 VJTIM 1 Mu1.0001 In1.009 In1.008 0.29378502 0.00008711 -0.00006562 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.007 0.24067490 0.00004511 -0.00007895 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.21706603 0.00001332 -0.00003027 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.34470146 -0.00026914 -0.00029251 0.00000008 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22606346 -0.00004194 -0.00002386 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17647321 0.00000748 0.00002937 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13392758 0.00001555 0.00000847 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08548573 -0.00012370 -0.00007206 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09382080 -0.00002622 0.00000970 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.14017810 0.00053678 -0.00040093 -0.00000022 VJTIM 1 Mu1.0008 In1.010 In1.009 0.14026421 0.00025577 -0.00019604 -0.00000005 VJTIM 1 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0.00034367 0.00000011 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31629218 -0.00000343 0.00002404 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26670193 -0.00004922 -0.00007593 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22415630 -0.00006766 -0.00008206 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17571445 0.00020173 0.00019712 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00359208 0.00022627 -0.00000483 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.04994939 0.00001035 -0.00000105 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 0.05003550 0.00047955 -0.00013674 -0.00000007 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05580176 0.00026507 -0.00009412 -0.00000002 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29539497 -0.00040968 0.00051703 -0.00000021 VJTIM 1 Mu1.0001 In1.012 In1.007 0.15734251 0.00010503 -0.00008600 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27598051 -0.00007683 0.00006926 -0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.008 0.13373364 0.00005387 -0.00000045 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25237164 0.00007279 -0.00006313 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.42803385 -0.00016368 -0.00014721 0.00000002 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30939585 -0.00004237 -0.00000733 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.25980560 0.00002871 0.00003686 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21725997 -0.00002932 -0.00001687 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16881812 0.00023187 0.00020103 0.00000005 VJTIM 1 Mu1.0006 In1.012 In1.009 0.01048840 -0.00010083 0.00000745 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.05684571 0.00021466 -0.00007008 -0.00000002 VJTIM 1 Mu1.0008 In1.012 In1.009 0.05693182 -0.00015901 0.00005447 -0.00000001 VJTIM 1 Mu1.0009 In1.012 In1.009 0.06269808 -0.00038900 0.00014572 -0.00000006 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.50475284 0.00010105 0.00003691 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.38611484 -0.00001129 0.00001528 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.33652459 -0.00003974 -0.00002513 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.29397896 -0.00009495 -0.00011652 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.24553711 0.00009216 0.00012757 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06623058 0.00005107 0.00002560 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.01987328 0.00123172 0.00014228 0.00000018 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.01978717 0.00059632 0.00007079 0.00000004 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.01402091 -0.00022870 -0.00001965 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22557230 -0.00015509 0.00020047 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.51826257 -0.00019080 -0.00015850 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.39962457 -0.00002131 -0.00001151 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.35003432 0.00008490 0.00007755 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.30748869 -0.00002326 0.00001655 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.25904684 0.00007408 0.00004846 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.07974031 -0.00022814 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VJTIM 1 Mu1.0006 In1.013 In1.010 -0.07704768 -0.00004603 -0.00003757 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.03069037 0.00167161 0.00028143 0.00000047 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.03060426 -0.00069527 -0.00012489 0.00000009 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.02483800 -0.00028550 -0.00004210 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.010 0.21475521 0.00012966 -0.00013137 -0.00000002 VJTIM 1 Mu1.0011 In1.013 In1.010 0.29826683 -0.00036523 0.00038722 -0.00000014 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.52907966 0.00030023 0.00035035 0.00000011 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.41044167 0.00009757 0.00011619 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.36085141 -0.00017207 -0.00022265 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.31830578 0.00000650 0.00002071 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.26986394 -0.00013211 -0.00020204 0.00000003 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.09055741 0.00029265 0.00015866 0.00000005 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.04420010 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0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.21192037 0.00025968 0.00024383 0.00000006 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.03261384 -0.00047114 -0.00008927 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.009 0.01374347 -0.00027958 0.00002018 -0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.009 0.01382958 -0.00055187 0.00004534 -0.00000003 VJTIM 1 Mu1.0009 In1.014 In1.009 0.01959584 -0.00008008 0.00001492 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 0.25918904 -0.00045798 0.00063567 -0.00000029 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.54785509 -0.00051971 -0.00054998 0.00000029 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.42921709 -0.00002319 -0.00002014 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.37962683 0.00011420 0.00012636 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.33708120 0.00000273 -0.00004035 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.28863936 -0.00002799 0.00002421 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.10933283 0.00030080 0.00018022 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 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0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 0.00149410 0.00031910 -0.00000259 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 0.00158021 -0.00017044 0.00000190 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.00734647 -0.00074686 0.00003324 -0.00000002 VJTIM 1 Mu1.0010 In1.015 In1.009 0.24693968 0.00039295 -0.00048582 -0.00000019 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.56010445 0.00056671 0.00053781 0.00000030 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.44146645 -0.00000057 0.00002388 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.39187620 -0.00014756 -0.00018936 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.34933057 -0.00005520 -0.00003392 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.30088872 -0.00043746 -0.00042424 0.00000019 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.12158220 -0.00004651 -0.00002911 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.07522489 -0.00011760 -0.00002449 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.07513878 0.00104934 0.00045873 0.00000048 VJTIM 1 Mu1.0009 In1.015 In1.010 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In1.009 -0.02343649 -0.00053341 -0.00007495 0.00000004 VJTIM 1 Mu1.0010 In1.016 In1.009 0.21615672 0.00029091 -0.00036907 -0.00000011 VJTIM 1 Mu1.0011 In1.016 In1.009 0.29966834 -0.00011742 0.00016692 -0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.59088741 0.00043992 0.00036143 0.00000016 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47224941 0.00000249 0.00002870 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42265916 -0.00010219 -0.00012888 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.38011353 -0.00011548 -0.00013387 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.33167168 0.00069213 0.00072841 0.00000050 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.15236516 0.00009507 0.00009495 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10600785 -0.00124971 -0.00079268 0.00000099 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10592174 -0.00056038 -0.00035895 0.00000020 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.10015548 0.00117097 0.00067576 0.00000079 VJTIM 1 Mu1.0010 In1.016 In1.010 0.13943773 -0.00042739 0.00036146 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-0.67421980 0.00024583 0.00026511 0.00000007 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55558181 -0.00000365 -0.00000400 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50599155 -0.00002576 -0.00002830 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.46344592 0.00008427 0.00006023 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.41500408 0.00031279 0.00030830 0.00000010 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.23569755 0.00002233 0.00003416 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.18934024 -0.00045579 -0.00046998 0.00000021 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.18925413 -0.00038728 -0.00035620 0.00000014 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.18348787 0.00062984 0.00056743 0.00000036 VJTIM 1 Mu1.0010 In1.016 In1.012 0.05610534 0.00016153 -0.00005458 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 0.13961696 -0.00042536 0.00028342 -0.00000012 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.68503690 -0.00007038 -0.00008536 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.56639890 -0.00003656 -0.00003615 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.51680865 -0.00004342 -0.00003509 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.47426302 -0.00044301 -0.00042221 0.00000019 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.42582117 0.00051219 0.00055247 0.00000028 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.24651464 -0.00008384 -0.00008916 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.20015734 -0.00188474 -0.00172793 0.00000326 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.20007123 -0.00027667 -0.00031181 0.00000009 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.19430497 0.00028519 0.00028949 0.00000008 VJTIM 1 Mu1.0010 In1.016 In1.013 0.04528824 -0.00021953 0.00005985 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 0.12879986 0.00010594 -0.00005745 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.71732205 0.00085364 0.00082608 0.00000071 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.59868405 -0.00017851 -0.00018952 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.54909380 0.00021382 0.00024397 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.50654817 -0.00000815 -0.00005893 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.45810632 0.00038494 0.00027145 0.00000010 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.27879979 -0.00030015 -0.00029873 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23244249 -0.00193560 -0.00189666 0.00000367 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.23235638 -0.00028517 -0.00033582 0.00000010 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22659011 0.00039131 0.00041631 0.00000016 VJTIM 1 Mu1.0010 In1.016 In1.014 0.01300309 0.00133739 -0.00011309 -0.00000015 VJTIM 1 Mu1.0011 In1.016 In1.014 0.09651471 -0.00098632 0.00052387 -0.00000052 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.72957142 -0.00053248 -0.00048401 0.00000026 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.61093342 0.00008166 0.00009794 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.56134317 0.00001830 0.00001735 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.51879754 0.00021076 0.00019931 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.47035569 0.00050641 0.00051146 0.00000026 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.29104916 0.00005765 0.00006785 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24469185 -0.00044931 -0.00057246 0.00000026 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.24460574 -0.00110020 -0.00118150 0.00000130 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.23883948 0.00043386 0.00047975 0.00000021 VJTIM 1 Mu1.0010 In1.016 In1.015 0.00075373 -0.00054152 0.00000269 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 0.08426535 0.00013845 -0.00008362 -0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.015 0.29280706 0.00047750 -0.00047118 -0.00000022 VJTIM 1 Mu1.0001 In1.017 In1.007 0.05869109 0.00003586 -0.00001813 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 0.17732909 -0.00002917 0.00002201 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22691934 -0.00001396 0.00001354 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.26946497 0.00005240 -0.00006921 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.03508221 -0.00004939 0.00001005 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15372021 -0.00001010 0.00001256 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20331047 -0.00000356 -0.00000542 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24585610 -0.00000036 0.00002813 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29429794 0.00003433 -0.00003394 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.52668528 -0.00005062 -0.00011080 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.40804728 0.00005162 0.00007207 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.35845702 -0.00009963 -0.00008104 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31591139 -0.00009592 -0.00010716 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26746955 0.00042081 0.00053062 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.08816302 -0.00063214 -0.00029507 0.00000019 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04180571 -0.00014211 -0.00003774 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.04171960 -0.00114342 -0.00027819 0.00000032 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03595334 -0.00002921 -0.00001586 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 0.20363987 -0.00021783 0.00025433 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.009 0.28715149 -0.00140756 0.00152353 -0.00000214 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.60340426 -0.00004512 -0.00010583 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.48476627 -0.00001101 0.00001022 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.43517601 0.00001549 0.00000879 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.39263038 -0.00011502 -0.00014954 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.34418854 0.00066338 0.00076322 0.00000051 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.16488201 0.00040264 0.00030582 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.11852470 -0.00055775 -0.00036742 0.00000020 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.11843859 -0.00002729 -0.00004370 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.11267233 0.00063846 0.00042210 0.00000027 VJTIM 1 Mu1.0010 In1.017 In1.010 0.12692088 -0.00072101 0.00057868 -0.00000042 VJTIM 1 Mu1.0011 In1.017 In1.010 0.21043250 0.00159691 -0.00189006 -0.00000302 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.61691399 -0.00027282 -0.00027141 0.00000007 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.49827599 0.00012100 0.00011963 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.44868574 -0.00007571 -0.00008660 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.40614011 -0.00004716 -0.00001396 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35769826 -0.00024051 -0.00024660 0.00000006 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.17839173 -0.00033957 -0.00028071 0.00000010 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13203443 0.00043190 0.00031508 0.00000014 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.13194832 -0.00053981 -0.00032576 0.00000018 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12618206 -0.00044318 -0.00035242 0.00000016 VJTIM 1 Mu1.0010 In1.017 In1.011 0.11341115 0.00012640 -0.00011649 -0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 0.19692277 -0.00079866 0.00103724 -0.00000083 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.68673666 -0.00020642 -0.00015771 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.56809866 0.00006829 0.00003230 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.51850840 -0.00001814 -0.00002401 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.47596277 -0.00009681 -0.00011548 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.42752093 -0.00008285 -0.00004769 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.24821440 0.00027952 0.00025404 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.20185709 0.00094973 0.00085168 0.00000081 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.20177098 0.00021613 0.00022454 0.00000005 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.19600472 -0.00000840 -0.00001375 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 0.04358849 -0.00041717 0.00011875 -0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.012 0.12710011 0.00050583 -0.00034599 -0.00000018 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.69755375 0.00058756 0.00057332 0.00000034 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.57891575 -0.00020486 -0.00019795 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.52932550 0.00012782 0.00014927 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48677987 -0.00012624 -0.00019287 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.43833802 0.00033493 0.00043736 0.00000015 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.25903149 -0.00051089 -0.00048238 0.00000025 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21267419 0.00091598 0.00074797 0.00000069 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.21258808 0.00003197 -0.00005169 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20682182 0.00022694 0.00026522 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.013 0.03277139 0.00008994 -0.00001787 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.11628301 -0.00023080 0.00014744 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.72983890 0.00056294 0.00056153 0.00000032 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.61120090 -0.00020138 -0.00018414 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56161065 0.00011971 0.00013949 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.51906502 -0.00006767 -0.00012861 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.47062317 -0.00003596 0.00007967 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.29131664 -0.00007758 -0.00010788 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24495934 0.00222747 0.00217659 0.00000485 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24487323 0.00037903 0.00039197 0.00000015 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23910697 -0.00030458 -0.00031921 0.00000010 VJTIM 1 Mu1.0010 In1.017 In1.014 0.00048624 0.00104178 -0.00000322 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.014 0.08399786 -0.00062305 0.00021221 -0.00000013 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29253957 -0.00032037 0.00036758 -0.00000012 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.74208827 -0.00068775 -0.00063696 0.00000044 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62345027 0.00024965 0.00020902 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57386002 -0.00013201 -0.00015171 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.53131439 -0.00012270 -0.00005130 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48287254 -0.00025137 -0.00019949 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30356601 0.00012973 0.00015180 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25720871 -0.00047814 -0.00034942 0.00000017 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25712259 0.00000263 0.00006326 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.25135633 -0.00062742 -0.00071781 0.00000045 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.01176313 -0.00077120 -0.00005930 0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.015 0.07174850 0.00036184 -0.00012094 -0.00000004 VJTIM 1 Mu1.0012 In1.017 In1.015 0.28029020 0.00046968 -0.00048839 -0.00000023 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.77287123 -0.00057157 -0.00054143 0.00000031 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.65423323 0.00022767 0.00019102 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.60464298 -0.00013527 -0.00014781 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.56209735 -0.00021932 -0.00019419 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.51365550 0.00075162 0.00080331 0.00000060 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.33434897 0.00034670 0.00031659 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.28799166 -0.00208732 -0.00230524 0.00000481 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28790555 -0.00143583 -0.00159893 0.00000230 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.28213929 0.00111278 0.00124464 0.00000139 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.04254609 -0.00115552 -0.00031490 0.00000036 VJTIM 1 Mu1.0011 In1.017 In1.016 0.04096554 0.00075994 -0.00017641 -0.00000013 VJTIM 1 Mu1.0012 In1.017 In1.016 0.24950725 0.00055233 -0.00054504 -0.00000030 VJTIM 1 Mu1.0013 In1.017 In1.016 0.29793630 0.00117534 -0.00130149 -0.00000153 VJTIM 1 Mu1.0001 In2.004 In2.003 0.22207349 0.00047419 -0.00047528 -0.00000023 VJTIM 1 Mu1.0001 In2.005 In2.003 0.14859804 -0.00061132 0.00047844 -0.00000029 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26723604 -0.00002606 0.00002890 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.47635294 0.00417467 0.00467733 0.00001953 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35771494 0.00013488 0.00014461 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30812469 0.00003299 0.00008338 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26557906 -0.00001097 -0.00000855 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21713721 0.00002540 0.00005072 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03783068 0.00004151 -0.00000055 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.00852662 -0.00015065 0.00000701 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 0.00861273 -0.00060515 0.00002833 -0.00000002 VJTIM 1 Mu1.0009 In2.005 In2.004 0.01437899 0.00044321 -0.00004422 -0.00000002 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25397220 -0.00023801 0.00016095 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 0.09760238 -0.00151475 0.00083253 -0.00000126 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21624038 -0.00013647 0.00012668 -0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26583063 0.00013910 -0.00014244 -0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52734860 0.00782188 0.00856948 0.00006703 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40871060 0.00024037 0.00025291 0.00000006 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.35912035 0.00018723 0.00021257 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31657472 0.00001796 0.00002675 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26813287 -0.00012467 -0.00016284 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.08882635 0.00036071 0.00021130 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04246904 -0.00034349 -0.00007565 0.00000003 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.04238293 0.00108866 0.00027407 0.00000030 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03661667 0.00095844 0.00022908 0.00000022 VJTIM 1 Mu1.0010 In2.006 In2.004 0.20297654 -0.00059931 0.00043112 -0.00000026 VJTIM 1 Mu1.0011 In2.006 In2.004 0.28648816 0.00080854 -0.00079525 -0.00000064 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.60082405 0.00411187 0.00417940 0.00001719 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48218606 0.00012478 0.00009965 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43259580 -0.00000589 0.00001026 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.39005017 -0.00006030 -0.00008825 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.34160833 0.00001689 0.00002903 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.16230180 -0.00027776 -0.00020785 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11594449 -0.00007963 -0.00004804 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.11585838 -0.00031260 -0.00019582 0.00000006 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.11009212 0.00002403 0.00001253 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 0.12950109 -0.00030248 0.00016015 -0.00000005 VJTIM 1 Mu1.0011 In2.006 In2.005 0.21301271 0.00004678 -0.00002273 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.09117086 -0.00024256 0.00014315 -0.00000003 VJTIM 1 Mu1.0002 In2.007 In2.003 0.20980886 0.00009194 -0.00008604 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.25939911 -0.00025686 0.00026930 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.53378012 -0.00036701 -0.00040850 0.00000015 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41514212 0.00000698 -0.00006537 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36555187 0.00009560 0.00026855 0.00000003 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32300624 -0.00007613 -0.00009043 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27456439 0.00041875 0.00048074 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09525786 -0.00005897 -0.00011909 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.04890056 -0.00015590 -0.00004497 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.04881445 -0.00384549 -0.00107229 0.00000412 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.04304818 0.00157558 0.00033573 0.00000053 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19654502 0.00018738 -0.00013984 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.28005665 -0.00176044 0.00184662 -0.00000325 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.60725557 0.00391289 0.00405358 0.00001586 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.48861757 0.00020671 0.00025532 0.00000005 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.43902732 0.00003151 -0.00005490 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39648169 0.00014272 0.00015823 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34803984 -0.00000953 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Mu1.0005 In2.008 In2.004 -0.31240320 -0.00003803 -0.00004638 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13309668 0.00027829 0.00016209 0.00000005 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08673937 -0.00009206 -0.00003694 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08665326 0.00053656 0.00026422 0.00000014 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.08088700 -0.00039316 -0.00010960 0.00000004 VJTIM 1 Mu1.0010 In2.008 In2.004 0.15870621 -0.00022515 0.00013293 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.24221783 0.00012109 -0.00008345 -0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.64509438 0.00276381 0.00280398 0.00000775 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52645638 0.00007726 0.00004423 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47686613 0.00005034 0.00012969 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43432050 -0.00000463 -0.00001677 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38587865 0.00000291 -0.00000800 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20657213 0.00010500 0.00007201 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.16021482 -0.00002388 -0.00001625 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.16012871 -0.00020899 -0.00009424 0.00000002 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.15436245 0.00108029 0.00088204 0.00000095 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08523076 -0.00016692 0.00006096 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.16874238 -0.00000609 0.00001415 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.69609005 0.00066072 0.00072978 0.00000048 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57745205 0.00003281 0.00003358 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.52786179 0.00007977 0.00022454 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48531616 0.00005397 0.00003260 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43687432 0.00004154 0.00005506 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.25756779 0.00012124 0.00008453 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21121048 0.00005395 0.00004432 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 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VJTIM 1 Mu1.0010 In2.008 In2.007 0.02780358 0.00004374 0.00000129 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.11131520 0.00035753 -0.00021501 -0.00000008 VJTIM 1 Mu1.0001 In2.009 In2.003 0.03263582 0.00080096 -0.00014567 -0.00000012 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15127382 0.00008525 -0.00006240 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20086407 -0.00027998 0.00023574 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24340970 -0.00001137 0.00001528 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29185155 0.00031968 -0.00032335 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.59231516 -0.00292414 -0.00299234 0.00000875 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47367716 -0.00017687 -0.00019026 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42408691 0.00048906 0.00052883 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38154128 0.00016369 0.00016168 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33309943 -0.00055161 -0.00061869 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15379290 0.00064421 0.00046047 0.00000030 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.10743559 0.00085055 0.00045122 0.00000038 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.10734948 0.00079143 0.00042755 0.00000034 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.10158322 -0.00085802 -0.00043872 0.00000038 VJTIM 1 Mu1.0010 In2.009 In2.004 0.13800999 0.00005966 -0.00004677 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.22152161 0.00199356 -0.00190817 -0.00000380 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.66579061 -0.00136777 -0.00132647 0.00000181 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54715261 0.00002040 0.00000180 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49756236 -0.00000961 -0.00001728 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45501673 -0.00010435 -0.00006792 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40657488 -0.00000094 0.00000516 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22726835 -0.00011795 -0.00012484 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.18091105 -0.00002172 -0.00001997 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.18082493 -0.00000862 -0.00001406 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17505867 -0.00009454 -0.00008023 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06453453 0.00006963 -0.00002509 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.14804616 -0.00028997 0.00024602 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.71678627 -0.00248222 -0.00232930 0.00000578 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59814827 0.00018974 0.00020232 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54855802 -0.00036832 -0.00040498 0.00000015 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50601239 -0.00071255 -0.00074385 0.00000053 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45757054 0.00023049 0.00028081 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27826401 0.00069575 0.00070740 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23190671 -0.00058835 -0.00054697 0.00000032 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.23182060 -0.00048792 -0.00044497 0.00000022 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22605434 0.00040612 0.00038407 0.00000016 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01353887 -0.00073246 0.00005965 -0.00000004 VJTIM 1 Mu1.0011 In2.009 In2.006 0.09705049 0.00207838 -0.00106937 -0.00000222 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.72321779 0.00199670 0.00187851 0.00000375 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60457979 -0.00029169 -0.00025268 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55498953 0.00048474 0.00045617 0.00000022 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51244391 0.00082190 0.00080150 0.00000066 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46400206 -0.00032485 -0.00038367 0.00000012 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28469553 -0.00033248 -0.00033441 0.00000011 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.23833822 0.00079830 0.00074510 0.00000059 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.23825211 0.00121508 0.00112347 0.00000137 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.23248585 -0.00100402 -0.00093445 0.00000094 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00710736 0.00063549 -0.00002506 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.007 0.09061898 -0.00115922 0.00056332 -0.00000065 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29916069 -0.00086003 0.00097787 -0.00000084 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.76105660 -0.00064194 -0.00058195 0.00000037 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64241860 0.00009067 0.00002882 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59282835 0.00009169 0.00014212 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.55028272 -0.00019709 -0.00016246 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50184087 -0.00011564 -0.00012180 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32253434 0.00016524 0.00016292 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27617704 0.00002896 0.00003795 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27609093 -0.00044445 -0.00041315 0.00000018 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.27032467 0.00030120 0.00028540 0.00000009 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.03073146 -0.00012008 -0.00002412 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.05278016 0.00047540 -0.00013517 -0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.008 0.26132187 0.00039221 -0.00042137 -0.00000017 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10344009 0.10467238 -0.02561773 -0.00268147 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95504137 0.14631984 -0.02985085 -0.00436777 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33597252 0.18202396 -0.04221228 -0.00768365 VJTIM 2 Mu2.0007 In2.002 In1.005 4.15682887 -0.10947782 0.02651919 -0.00290326 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20750073 -0.11589678 0.02773018 -0.00321384 VJTIM 2 Mu2.0001 In2.003 In1.009 0.17668087 -0.00012733 0.00013240 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.09996188 -0.00008017 0.00006050 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 0.08645215 -0.00005563 0.00002860 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.01662949 0.00008207 -0.00000890 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24735502 -0.00004587 0.00003980 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.25401266 -0.00030722 0.00029345 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29582191 -0.00003220 0.00002530 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.00581239 0.00010146 -0.00000425 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23653792 0.00014270 -0.00012898 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.24319556 0.00011955 -0.00001214 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28500482 0.00013699 -0.00014449 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.02647276 -0.00003150 -0.00000207 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20425277 0.00005805 -0.00005893 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.21091041 -0.00181269 0.00176092 -0.00000319 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25271967 0.00011867 -0.00011547 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29792200 0.00033497 -0.00035475 -0.00000012 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.03872213 0.00003334 0.00000446 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19200341 -0.00012230 0.00010816 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 0.19866105 0.00070908 -0.00071180 -0.00000050 VJTIM 2 Mu2.0004 In2.003 In1.015 0.24047030 -0.00016236 0.00015166 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28567264 0.00002055 -0.00001355 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.06950509 -0.00008854 -0.00004673 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.16122045 -0.00003434 0.00002602 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.16787809 -0.00014058 0.00013902 -0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.016 0.20968734 -0.00006062 0.00004039 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25488968 -0.00001733 0.00002015 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.08202194 -0.00010298 -0.00005048 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.017 0.14870360 -0.00001615 0.00000846 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 0.15536124 -0.00159125 0.00127340 -0.00000203 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19717049 -0.00006141 0.00006398 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24237283 0.00017966 -0.00018583 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.017 0.29202930 0.00013982 -0.00014303 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.13710625 -0.00011262 0.00004326 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 0.11349738 -0.00000280 0.00003640 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.44827011 0.00057765 0.00054699 0.00000032 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21754458 0.00000176 0.00000343 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.21088694 0.00177044 0.00170960 0.00000303 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16907769 0.00006423 0.00006051 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12387535 -0.00004983 -0.00004319 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07421888 0.00016835 0.00008625 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09916856 -0.00003092 0.00002192 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10495458 -0.00005094 0.00002553 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14760291 -0.00041341 0.00034626 -0.00000014 VJTIM 2 Mu2.0010 In2.004 In1.009 0.15141140 0.00050720 -0.00042093 -0.00000021 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15337880 0.00031762 -0.00025241 -0.00000008 VJTIM 2 Mu2.0012 In2.004 In1.009 0.19986427 -0.00018312 0.00017572 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52498910 -0.00012061 -0.00022194 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29426357 -0.00004578 -0.00003165 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.28760593 -0.00158979 -0.00195686 0.00000311 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24579667 0.00012355 0.00008775 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20059434 0.00004639 0.00005023 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15093787 0.00012661 0.00007308 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.02244958 -0.00006573 0.00001023 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.02823559 -0.00037418 0.00006328 -0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.010 0.07088392 0.00000086 0.00002063 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 0.07469241 -0.00029185 0.00011633 -0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.010 0.07665981 0.00085630 -0.00032339 -0.00000028 VJTIM 2 Mu2.0012 In2.004 In1.010 0.12314528 -0.00297475 0.00200448 -0.00000596 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.53849883 0.00074446 0.00080763 0.00000060 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30777330 0.00002400 0.00004569 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.30111566 0.00381263 0.00438371 0.00001671 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25930640 0.00000935 0.00006584 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21410407 -0.00011706 -0.00015516 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16444760 -0.00017410 -0.00013105 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.00893985 0.00020907 -0.00001126 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01472586 0.00007659 -0.00000737 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05737419 0.00063660 -0.00021481 -0.00000014 VJTIM 2 Mu2.0010 In2.004 In1.011 0.06118269 -0.00008485 0.00001932 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06315009 -0.00021913 0.00004373 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.011 0.10963555 0.00198842 -0.00121433 -0.00000241 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.60832149 0.00010730 0.00003147 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37759596 -0.00000346 -0.00000211 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.37093832 0.00139923 0.00142141 0.00000199 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32912907 0.00012169 0.00010109 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28392673 -0.00004448 -0.00006789 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23427026 -0.00040936 -0.00038425 0.00000016 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.06088282 -0.00001027 0.00000031 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05509680 -0.00018605 -0.00005460 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01244847 0.00069990 0.00005119 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.00863998 0.00010323 0.00000318 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00667258 0.00016999 0.00000547 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 0.03981289 -0.00068383 0.00016171 -0.00000011 VJTIM 2 Mu2.0013 In2.004 In1.012 0.24327979 -0.00024228 0.00036549 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.61913859 -0.00032455 -0.00037040 0.00000012 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38841306 0.00002839 -0.00002523 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.38175542 -0.00103831 -0.00112762 0.00000117 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.33994616 -0.00007414 -0.00015895 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29474383 0.00001989 0.00002495 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24508736 0.00013087 0.00013997 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07169991 -0.00033466 -0.00014940 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06591389 -0.00010764 -0.00000668 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02326557 -0.00095225 -0.00013652 0.00000013 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.01945707 0.00241777 0.00026623 0.00000064 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01748967 0.00011424 0.00000340 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 0.02899579 -0.00200508 0.00034680 -0.00000070 VJTIM 2 Mu2.0013 In2.004 In1.013 0.23246270 -0.00101624 0.00092993 -0.00000095 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.65142374 0.00153856 0.00150753 0.00000232 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42069821 0.00011667 0.00004805 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.41404057 0.00725094 0.00822278 0.00005962 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37223131 -0.00021633 -0.00028202 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32702898 -0.00022138 -0.00030031 0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27737251 -0.00061590 -0.00060542 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10398506 -0.00018922 -0.00009505 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09819904 0.00039680 0.00023076 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05555072 0.00092896 0.00028629 0.00000027 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.05174222 0.00245896 0.00069448 0.00000171 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04977482 -0.00006886 -0.00003570 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.00328936 -0.00138911 -0.00002656 0.00000004 VJTIM 2 Mu2.0013 In2.004 In1.014 0.20017755 -0.00044993 0.00019020 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.66367311 -0.00066364 -0.00069442 0.00000046 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43294757 -0.00008350 -0.00003171 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.42628993 -0.00281339 -0.00338092 0.00000951 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38448068 0.00025960 0.00028250 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.33927834 0.00014933 0.00016586 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.28962187 -0.00039932 -0.00039523 0.00000016 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11623443 0.00034946 0.00020215 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.11044841 -0.00033927 -0.00019867 0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06780008 0.00088215 0.00036404 0.00000032 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06399159 -0.00265209 -0.00094769 0.00000251 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.06202419 -0.00025528 -0.00010028 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01553873 -0.00078741 -0.00006800 0.00000005 VJTIM 2 Mu2.0013 In2.004 In1.015 0.18792818 0.00057860 -0.00033519 -0.00000019 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.69445607 0.00028752 0.00016550 0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46373053 -0.00006614 -0.00002715 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.45707289 0.00107367 0.00110366 0.00000118 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41526364 0.00023504 0.00020220 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.37006130 -0.00009065 -0.00010179 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.32040483 0.00067877 0.00065325 0.00000044 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14701739 0.00036180 0.00024728 0.00000009 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.14123137 -0.00043665 -0.00030856 0.00000013 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.09858304 -0.00063753 -0.00036979 0.00000024 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09477455 0.00031343 0.00025370 0.00000008 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09280715 0.00117552 0.00060350 0.00000071 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04632169 -0.00217938 -0.00055214 0.00000120 VJTIM 2 Mu2.0013 In2.004 In1.016 0.15714522 0.00027702 -0.00010806 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.27892321 -0.00259154 0.00365361 -0.00000947 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.70697292 0.00154072 0.00140283 0.00000216 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47624738 0.00003472 0.00005945 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.46958974 0.00705221 0.00799285 0.00005637 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42778049 -0.00007109 0.00002790 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38257815 -0.00023637 -0.00034245 0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33292168 0.00001106 0.00004274 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.15953424 0.00003197 0.00004061 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15374822 -0.00000837 -0.00002215 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11109990 0.00062038 0.00033060 0.00000021 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.10729140 0.00070702 0.00042598 0.00000030 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10532400 0.00061443 0.00043147 0.00000027 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.05883854 0.00303212 0.00097649 0.00000296 VJTIM 2 Mu2.0013 In2.004 In1.017 0.14462837 -0.00022784 0.00021288 -0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.017 0.26640635 -0.00114500 0.00160578 -0.00000184 VJTIM 2 Mu2.0001 In2.005 In1.007 0.06363080 0.00011783 -0.00003885 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29435633 0.00005619 -0.00005566 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.04002192 -0.00002653 -0.00000426 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.27074746 -0.00005122 0.00004239 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.27740510 -0.00002582 0.00014319 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.52174557 -0.00034616 -0.00047116 0.00000016 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29102003 -0.00004791 -0.00005197 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.28436239 0.00138313 0.00142829 0.00000198 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24255314 -0.00009627 -0.00012193 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19735080 -0.00005659 -0.00002821 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14769433 0.00004580 0.00004053 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02569311 0.00013548 -0.00002055 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03147913 -0.00007610 0.00001410 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07412746 0.00020799 -0.00007557 -0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.009 0.07793595 -0.00021599 0.00009138 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.07990335 -0.00030150 0.00014308 -0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.009 0.12638882 0.00003046 -0.00002054 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59846455 0.00006319 0.00006459 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36773902 -0.00006012 -0.00008962 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.36108138 -0.00133599 -0.00164684 0.00000220 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.31927213 -0.00018356 -0.00019058 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27406979 0.00003336 0.00004954 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22441332 -0.00002001 -0.00003309 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.05102587 0.00007814 0.00002167 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.04523986 0.00021930 0.00005932 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.00259153 0.00084640 0.00001151 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.010 0.00121696 0.00007826 -0.00000051 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 0.00318436 -0.00083003 0.00001704 -0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.010 0.04966983 0.00027052 -0.00007334 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.010 0.25313673 -0.00081252 0.00120995 -0.00000098 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.61197428 -0.00044836 -0.00049963 0.00000022 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.38124875 -0.00000556 -0.00002238 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37459111 0.00262477 0.00303361 0.00000796 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33278185 0.00004196 0.00002032 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28757952 -0.00005419 -0.00002442 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23792305 0.00006397 0.00008605 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06453560 -0.00014869 -0.00005667 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.05874959 -0.00006034 -0.00001997 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01610126 -0.00044119 -0.00003906 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.01229276 -0.00020803 -0.00001374 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.01032536 0.00040500 0.00002744 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.011 0.03616010 -0.00016725 0.00003309 -0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.011 0.23962700 0.00043959 -0.00062200 -0.00000027 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.68179695 0.00031144 0.00023254 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.45107141 -0.00003264 -0.00004224 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44441377 0.00082964 0.00096352 0.00000080 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40260452 -0.00010652 -0.00012336 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35740218 -0.00003276 -0.00000320 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30774571 0.00001639 0.00001290 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13435827 0.00017973 0.00009206 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.12857225 0.00018675 0.00013896 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.08592392 0.00027107 0.00011331 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.08211543 0.00001143 0.00000854 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.08014803 -0.00024199 -0.00011312 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.03366256 0.00010304 0.00001919 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.16980434 0.00038319 -0.00031170 -0.00000012 VJTIM 2 Mu2.0014 In2.005 In1.012 0.29158233 -0.00073997 0.00113382 -0.00000084 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.69261404 0.00055821 0.00049154 0.00000027 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46188851 0.00002148 0.00005860 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45523087 -0.00063676 -0.00096315 0.00000061 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41342161 -0.00012089 -0.00011210 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.36821928 0.00007581 0.00008133 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.31856281 -0.00004473 -0.00007432 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.14517536 0.00071239 0.00046086 0.00000033 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.13938935 0.00017233 0.00014568 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.09674102 0.00053212 0.00025293 0.00000013 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.09293252 0.00000292 0.00000098 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.09096512 -0.00070195 -0.00037832 0.00000027 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.04447966 0.00019542 0.00004776 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.15898724 0.00058190 -0.00049525 -0.00000029 VJTIM 2 Mu2.0014 In2.005 In1.013 0.28076523 -0.00008439 0.00007343 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.72489919 -0.00111082 -0.00091303 0.00000101 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49417366 0.00011856 0.00017682 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.48751602 0.00525480 0.00594596 0.00003124 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44570676 -0.00000479 0.00002007 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.40050443 -0.00018701 -0.00017008 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.35084796 0.00004142 0.00004660 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.17746051 0.00020645 0.00015890 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.17167450 0.00030646 0.00027103 0.00000008 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.12902617 0.00008183 0.00001641 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.12521767 -0.00008748 -0.00005623 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.12325027 -0.00050696 -0.00035066 0.00000018 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.07676481 0.00003984 0.00001617 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.12670210 0.00003759 -0.00000896 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.24848008 0.00091613 -0.00128868 -0.00000118 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.73714856 0.00056092 0.00046315 0.00000026 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50642302 -0.00011311 -0.00016027 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.49976538 -0.00235804 -0.00270374 0.00000638 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45795613 -0.00004697 -0.00005909 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41275379 -0.00003324 -0.00000689 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36309732 0.00003263 0.00006917 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.18970988 -0.00023366 -0.00019375 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18392386 -0.00003052 -0.00003412 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.14127554 0.00000322 -0.00002115 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.13746704 0.00000726 0.00001557 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13549964 -0.00017714 -0.00013020 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.08901418 0.00001678 0.00000777 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.11445273 -0.00008006 0.00006649 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 0.23623071 -0.00094415 0.00131314 -0.00000124 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.76793152 0.00009098 -0.00007956 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53720598 -0.00011193 -0.00012384 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.53054834 0.00087073 0.00106231 0.00000092 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48873909 0.00003483 0.00008577 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44353675 0.00013228 0.00013487 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39388028 0.00000513 0.00001742 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22049284 -0.00028402 -0.00025359 0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21470682 0.00021033 0.00019961 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17205850 0.00024476 0.00016369 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.16825000 -0.00021193 -0.00017705 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16628260 -0.00061364 -0.00052805 0.00000032 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.11979714 0.00001825 0.00001100 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.08366977 -0.00035137 0.00025118 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.20544775 -0.00207419 0.00270077 -0.00000560 VJTIM 2 Mu2.0015 In2.005 In1.016 0.29191476 0.00065769 -0.00105807 -0.00000070 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.78044837 -0.00086800 -0.00083851 0.00000073 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.54972283 -0.00000569 -0.00001725 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.54306519 0.00556030 0.00627257 0.00003488 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50125594 -0.00007781 -0.00016284 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45605361 -0.00005847 -0.00003387 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40639714 0.00002931 0.00002851 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23300969 -0.00006214 -0.00007589 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22722367 -0.00005372 -0.00003890 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18457535 -0.00008084 -0.00003425 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.18076685 -0.00017702 -0.00015127 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17879945 0.00056472 0.00049494 0.00000028 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.13231399 -0.00007614 -0.00005156 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 0.07115292 -0.00009636 0.00007254 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.19293090 -0.00082820 0.00107359 -0.00000089 VJTIM 2 Mu2.0015 In2.005 In1.017 0.27939790 -0.00014672 0.00016794 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.007 0.01263514 0.00004816 0.00000631 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24336067 0.00003136 -0.00002725 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.25001831 -0.00029033 0.00026569 -0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29182756 0.00021947 -0.00022832 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.01097374 0.00009365 0.00001636 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.21975180 -0.00017372 0.00012776 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 0.22640944 -0.00046246 0.00059656 -0.00000028 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26821869 -0.00017398 0.00017426 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57274123 -0.00079706 -0.00083485 0.00000067 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34201569 -0.00011783 -0.00009892 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.33535806 0.00168500 0.00202883 0.00000342 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29354880 -0.00024883 -0.00026950 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24834647 -0.00009539 -0.00010103 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19869000 -0.00015085 -0.00020154 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02530255 0.00040298 0.00006157 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01951653 -0.00029987 -0.00003583 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02313179 0.00125793 -0.00017226 -0.00000022 VJTIM 2 Mu2.0010 In2.006 In1.009 0.02694029 -0.00066809 0.00010210 -0.00000007 VJTIM 2 Mu2.0011 In2.006 In1.009 0.02890769 0.00005301 -0.00001576 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 0.07539315 0.00003696 -0.00001769 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.27886006 -0.00028633 0.00050108 -0.00000014 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.64946022 0.00087902 0.00093489 0.00000082 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41873468 -0.00008782 -0.00011578 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.41207704 -0.00162127 -0.00190220 0.00000308 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.37026779 -0.00036794 -0.00034011 0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32506545 0.00000179 0.00002722 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27540898 -0.00001756 0.00000854 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10202154 0.00037222 0.00020271 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09623552 0.00044174 0.00022546 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05358719 0.00095138 0.00027496 0.00000026 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.04977870 0.00039088 0.00010650 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04781130 -0.00072127 -0.00020966 0.00000015 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.00132584 0.00103888 0.00000818 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.010 0.20214107 -0.00215303 0.00254095 -0.00000547 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.66296994 -0.00142945 -0.00147310 0.00000211 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43224441 -0.00006771 -0.00008567 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.42558677 0.00268016 0.00323811 0.00000868 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38377752 0.00001970 -0.00003692 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33857518 -0.00006058 -0.00005766 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28891871 -0.00000061 -0.00004854 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11553126 -0.00018412 -0.00011985 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.10974525 -0.00033566 -0.00019091 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06709692 -0.00004405 -0.00001131 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.06328843 -0.00056710 -0.00019106 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.06132103 0.00050394 0.00019294 0.00000010 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.01483556 -0.00069807 -0.00006140 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.011 0.18863134 0.00129768 -0.00145866 -0.00000189 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.73279261 -0.00036628 -0.00029548 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50206707 -0.00010963 -0.00008328 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.49540943 0.00065671 0.00065982 0.00000043 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45360018 -0.00027649 -0.00026724 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40839785 0.00014727 0.00015574 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35874138 0.00019139 0.00021633 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18535393 0.00009350 0.00006455 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.17956791 0.00033247 0.00026485 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13691959 0.00031352 0.00019389 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.13311109 -0.00006672 -0.00002220 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.13114369 -0.00018643 -0.00012194 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.08465823 0.00027365 0.00013192 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.012 0.11880868 0.00163031 -0.00090789 -0.00000148 VJTIM 2 Mu2.0014 In2.006 In1.012 0.24058666 0.00013666 0.00001808 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.74360970 0.00020936 0.00023857 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51288417 0.00012788 0.00021586 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.50622653 -0.00027458 -0.00017864 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46441728 -0.00015996 -0.00006613 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41921494 0.00000471 0.00004561 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36955847 0.00001348 0.00003498 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19617102 0.00053455 0.00047233 0.00000025 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.19038501 0.00013052 0.00010335 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.14773668 0.00091642 0.00068176 0.00000062 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.14392819 -0.00053137 -0.00039533 0.00000021 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.14196079 -0.00031020 -0.00023162 0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.09547532 0.00062797 0.00033862 0.00000021 VJTIM 2 Mu2.0013 In2.006 In1.013 0.10799158 0.00089671 -0.00044472 -0.00000040 VJTIM 2 Mu2.0014 In2.006 In1.013 0.22976957 0.00032742 -0.00029054 -0.00000010 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.77589485 -0.00366704 -0.00310139 0.00001137 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54516932 0.00024277 0.00034759 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.53851168 0.00495727 0.00525586 0.00002605 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49670242 0.00014773 0.00024401 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45150009 -0.00006712 -0.00007560 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40184362 0.00045758 0.00047854 0.00000022 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.22845617 -0.00091105 -0.00080270 0.00000073 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22267016 0.00005460 0.00015032 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.18002183 0.00024294 0.00013420 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17621334 -0.00107471 -0.00091876 0.00000099 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17424594 0.00010311 0.00009125 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.12776047 0.00015530 0.00011406 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.014 0.07570643 -0.00143957 0.00065072 -0.00000094 VJTIM 2 Mu2.0014 In2.006 In1.014 0.19748442 0.00080516 -0.00088938 -0.00000072 VJTIM 2 Mu2.0015 In2.006 In1.014 0.28395142 -0.00083230 0.00076267 -0.00000063 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.78814422 0.00184700 0.00160351 0.00000296 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55741869 -0.00027153 -0.00031808 0.00000009 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.55076105 -0.00203588 -0.00226207 0.00000461 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.50895179 -0.00026671 -0.00027536 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46374946 0.00005896 0.00006935 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41409299 -0.00009447 -0.00012349 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24070554 0.00052708 0.00044853 0.00000024 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23491953 -0.00014578 -0.00016212 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19227120 0.00035262 0.00029717 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.18846270 0.00060928 0.00056399 0.00000034 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18649530 0.00009338 0.00012589 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.14000984 0.00024454 0.00016794 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.015 0.06345707 0.00138115 -0.00049147 -0.00000068 VJTIM 2 Mu2.0014 In2.006 In1.015 0.18523505 -0.00058521 0.00066606 -0.00000039 VJTIM 2 Mu2.0015 In2.006 In1.015 0.27170205 0.00041116 -0.00043240 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.81892718 -0.00012923 -0.00017926 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.58820165 -0.00018696 -0.00018692 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.58154401 0.00002734 0.00012910 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.53973475 0.00000794 0.00008305 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49453242 0.00003702 0.00003035 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44487595 -0.00031011 -0.00036540 0.00000011 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27148850 0.00026090 0.00023027 0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26570249 -0.00013479 -0.00011008 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22305416 0.00048363 0.00045991 0.00000022 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.21924566 -0.00012460 -0.00020236 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21727826 -0.00047451 -0.00048512 0.00000023 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.17079280 0.00052641 0.00043220 0.00000023 VJTIM 2 Mu2.0013 In2.006 In1.016 0.03267411 0.00082219 -0.00009529 -0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.016 0.15445209 -0.00106488 0.00114904 -0.00000122 VJTIM 2 Mu2.0015 In2.006 In1.016 0.24091909 0.00032035 -0.00054696 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.83144403 -0.00322173 -0.00276370 0.00000890 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.60071850 -0.00003991 -0.00006049 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.59406086 0.00423684 0.00456211 0.00001933 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55225160 -0.00021953 -0.00035501 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50704927 -0.00016631 -0.00013333 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.45739280 0.00011256 0.00006671 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28400535 -0.00046574 -0.00046291 0.00000022 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27821934 0.00017604 0.00020310 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23557101 -0.00009627 -0.00002386 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.23176251 -0.00058956 -0.00056679 0.00000033 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22979511 0.00005858 0.00003572 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18330965 -0.00078677 -0.00068535 0.00000054 VJTIM 2 Mu2.0013 In2.006 In1.017 0.02015725 -0.00014491 0.00003594 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 0.14193524 -0.00022160 0.00027835 -0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.017 0.22840224 -0.00040427 0.00037314 -0.00000015 VJTIM 2 Mu2.0001 In2.007 In1.007 0.00620362 0.00020355 -0.00000489 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23692915 0.00013672 -0.00012228 -0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 0.24358679 0.00058499 -0.00053039 -0.00000031 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28539605 0.00039156 -0.00040566 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.01740525 -0.00004011 0.00000362 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21332028 -0.00003576 0.00005487 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.21997792 0.00077157 -0.00081078 -0.00000063 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26178717 -0.00010567 0.00011576 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.57917274 -0.00086973 -0.00080655 0.00000070 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34844721 -0.00004853 -0.00007812 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.34178957 -0.00311342 -0.00344628 0.00001073 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.29998032 -0.00045201 -0.00053129 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25477798 0.00020179 0.00028064 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20512151 0.00057284 0.00062339 0.00000036 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03173406 0.00005521 0.00000768 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02594805 0.00010623 0.00001956 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01670028 -0.00033742 0.00003651 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.009 0.02050877 0.00026560 -0.00003401 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02247617 -0.00082302 0.00010751 -0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.009 0.06896164 -0.00003799 0.00002360 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.27242854 -0.00148786 0.00163170 -0.00000243 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65589173 -0.00004334 0.00004147 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42516620 -0.00016587 -0.00021155 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.41850856 0.00246554 0.00288067 0.00000710 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37669930 -0.00067273 -0.00073361 0.00000049 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33149697 -0.00005310 -0.00011661 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28184050 -0.00006653 -0.00012051 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.10845305 0.00006945 0.00006538 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.10266704 0.00022244 0.00013244 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.06001871 0.00323184 0.00107995 0.00000349 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.05621021 -0.00023587 -0.00006038 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.05424282 -0.00243281 -0.00071716 0.00000174 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.00775735 -0.00257460 -0.00011912 0.00000031 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19570955 -0.00103221 0.00123101 -0.00000127 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.66940146 -0.00059357 -0.00060403 0.00000036 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43867593 -0.00005791 -0.00004630 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.43201829 -0.00296649 -0.00349719 0.00001037 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.39020903 0.00010163 0.00009279 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34500670 0.00034752 0.00046498 0.00000016 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29535023 0.00036277 0.00048644 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.12196278 -0.00008929 -0.00008257 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11617676 -0.00008849 -0.00007326 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.07352844 -0.00188627 -0.00077315 0.00000146 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.06971994 -0.00017989 -0.00007638 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.06775254 0.00125429 0.00046339 0.00000058 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.02126708 0.00184783 0.00023195 0.00000043 VJTIM 2 Mu2.0013 In2.007 In1.011 0.18219983 0.00098677 -0.00105141 -0.00000104 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.73922412 0.00014619 0.00020920 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50849859 -0.00007547 -0.00010541 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.50184095 -0.00002590 0.00000741 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.46003170 -0.00036938 -0.00042003 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41482936 -0.00008816 -0.00005582 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36517289 -0.00039332 -0.00040750 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.19178544 0.00066252 0.00055415 0.00000037 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18599943 0.00063453 0.00050994 0.00000032 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14335110 0.00133468 0.00096846 0.00000129 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.13954261 0.00026984 0.00017330 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13757521 -0.00089192 -0.00061454 0.00000055 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.09108974 -0.00046573 -0.00024776 0.00000012 VJTIM 2 Mu2.0013 In2.007 In1.012 0.11237716 0.00249305 -0.00151894 -0.00000379 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23415515 0.00086253 -0.00112490 -0.00000097 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.75004122 0.00090491 0.00082179 0.00000074 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.51931569 -0.00009760 -0.00007689 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.51265805 -0.00084261 -0.00088274 0.00000074 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.47084879 -0.00058099 -0.00062554 0.00000036 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42564646 0.00012070 0.00009250 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37598999 -0.00030211 -0.00036736 0.00000011 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20260254 0.00179352 0.00156538 0.00000281 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19681652 0.00155444 0.00130649 0.00000203 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15416820 0.00176164 0.00131743 0.00000232 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.15035970 0.00226583 0.00170390 0.00000386 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.14839230 -0.00213335 -0.00156452 0.00000334 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.10190684 -0.00177489 -0.00100689 0.00000179 VJTIM 2 Mu2.0013 In2.007 In1.013 0.10156007 0.00165365 -0.00088978 -0.00000147 VJTIM 2 Mu2.0014 In2.007 In1.013 0.22333805 0.00027577 -0.00024696 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.78232637 -0.00010213 -0.00023036 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55160083 0.00009922 0.00014928 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.54494319 -0.00460020 -0.00510556 0.00002349 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50313394 -0.00040571 -0.00041769 0.00000017 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45793161 0.00032397 0.00041610 0.00000013 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40827514 -0.00057651 -0.00051527 0.00000030 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23488769 0.00224851 0.00214478 0.00000482 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.22910167 0.00152866 0.00143166 0.00000219 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18645335 0.00194918 0.00169338 0.00000330 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.18264485 0.00256353 0.00214506 0.00000550 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.18067745 -0.00141430 -0.00115524 0.00000163 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.13419199 -0.00140591 -0.00095458 0.00000134 VJTIM 2 Mu2.0013 In2.007 In1.014 0.06927492 -0.00042333 0.00020752 -0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.014 0.19105290 -0.00097508 0.00113370 -0.00000111 VJTIM 2 Mu2.0015 In2.007 In1.014 0.27751990 0.00060748 -0.00035019 -0.00000021 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.79457574 -0.00023876 -0.00006858 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56385020 -0.00019399 -0.00018323 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.55719256 0.00238282 0.00273412 0.00000651 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51538331 -0.00004628 -0.00006584 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.47018097 -0.00061955 -0.00064522 0.00000040 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42052450 0.00008115 0.00014899 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24713706 -0.00112325 -0.00107674 0.00000121 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.24135104 -0.00063455 -0.00060676 0.00000039 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.19870271 0.00084626 0.00077428 0.00000066 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.19489422 -0.00237183 -0.00211559 0.00000502 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.19292682 -0.00080093 -0.00072882 0.00000058 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.14644136 -0.00072446 -0.00052043 0.00000038 VJTIM 2 Mu2.0013 In2.007 In1.015 0.05702555 0.00065844 -0.00024604 -0.00000016 VJTIM 2 Mu2.0014 In2.007 In1.015 0.17880354 0.00097036 -0.00108945 -0.00000106 VJTIM 2 Mu2.0015 In2.007 In1.015 0.26527054 -0.00034068 0.00022871 -0.00000008 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.82535870 -0.00078304 -0.00052716 0.00000041 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59463316 -0.00029214 -0.00025893 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.58797552 0.00051119 0.00051746 0.00000026 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54616627 0.00015300 0.00019001 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.50096393 0.00077272 0.00079407 0.00000061 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45130746 0.00094844 0.00102061 0.00000097 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27792002 -0.00051841 -0.00049106 0.00000025 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27213400 -0.00009566 -0.00008382 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.22948567 0.00128381 0.00115367 0.00000148 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22567718 -0.00015579 0.00000064 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22370978 -0.00051880 -0.00038492 0.00000020 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17722431 -0.00227491 -0.00184109 0.00000419 VJTIM 2 Mu2.0013 In2.007 In1.016 0.02624259 0.00132893 -0.00019797 -0.00000026 VJTIM 2 Mu2.0014 In2.007 In1.016 0.14802058 0.00189904 -0.00191425 -0.00000364 VJTIM 2 Mu2.0015 In2.007 In1.016 0.23448758 -0.00061370 0.00078447 -0.00000048 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.83787555 -0.00080940 -0.00071960 0.00000058 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60715001 -0.00010421 -0.00012357 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.60049237 -0.00395617 -0.00434066 0.00001717 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55868312 -0.00032902 -0.00041799 0.00000014 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51348078 0.00103879 0.00109294 0.00000114 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46382431 0.00011114 0.00025067 0.00000003 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29043687 -0.00002966 -0.00006442 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28465085 -0.00000798 -0.00005547 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24200252 -0.00191112 -0.00189700 0.00000363 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.23819403 0.00032550 0.00034908 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23622663 0.00184666 0.00181604 0.00000335 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.18974117 0.00314477 0.00266129 0.00000837 VJTIM 2 Mu2.0013 In2.007 In1.017 0.01372574 0.00097570 -0.00007607 -0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.017 0.13550372 0.00072245 -0.00071818 -0.00000052 VJTIM 2 Mu2.0015 In2.007 In1.017 0.22197073 0.00012356 -0.00015869 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29804293 0.00060645 -0.00068783 -0.00000042 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.03163519 0.00006786 -0.00000080 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19909034 0.00007839 -0.00006171 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.20574798 -0.00004577 0.00003027 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24755723 0.00019459 -0.00019134 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29275957 0.00003282 -0.00002639 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.05524407 0.00002328 0.00003515 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17548147 -0.00005704 0.00004562 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.18213911 -0.00008506 0.00010454 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22394836 -0.00011117 0.00010949 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.26915070 -0.00001257 0.00000940 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.61701156 -0.00055233 -0.00055114 0.00000030 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38628602 -0.00006533 -0.00006789 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.37962838 0.00031835 0.00044006 0.00000014 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33781913 -0.00028525 -0.00031834 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29261679 -0.00005244 -0.00005953 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24296032 -0.00010185 -0.00018668 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.06957288 0.00016997 0.00005922 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06378686 -0.00010067 -0.00002754 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02113854 0.00062885 0.00007426 0.00000005 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01733004 -0.00054863 -0.00005585 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01536264 -0.00051278 -0.00004385 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.009 0.03112282 0.00033712 -0.00006190 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.009 0.23458973 -0.00075202 0.00084853 -0.00000064 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.69373055 0.00035185 0.00039584 0.00000014 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46300501 -0.00010871 -0.00012955 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.45634737 -0.00036780 -0.00043295 0.00000016 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41453812 -0.00042041 -0.00038068 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.36933578 -0.00005419 -0.00003468 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.31967931 -0.00007432 -0.00003194 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14629187 0.00003795 0.00003714 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.14050585 0.00012202 0.00006611 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09785752 0.00055271 0.00025853 0.00000014 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.09404903 -0.00004603 -0.00006668 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.09208163 -0.00022465 -0.00009611 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.04559617 0.00419752 0.00107506 0.00000451 VJTIM 2 Mu2.0013 In2.008 In1.010 0.15787074 -0.00116285 0.00112684 -0.00000131 VJTIM 2 Mu2.0014 In2.008 In1.010 0.27964873 -0.00012229 0.00017298 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.70724027 -0.00065171 -0.00068590 0.00000045 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47651474 -0.00005722 -0.00004027 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.46985710 0.00064822 0.00078117 0.00000051 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42804785 0.00008964 0.00003804 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38284551 0.00007292 0.00004144 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33318904 -0.00005819 -0.00018905 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.15980159 0.00004439 0.00002228 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15401558 -0.00001297 -0.00000583 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11136725 -0.00002217 -0.00001467 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.10755876 0.00004933 0.00008552 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10559136 0.00001097 0.00001833 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.05910589 -0.00282619 -0.00093163 0.00000263 VJTIM 2 Mu2.0013 In2.008 In1.011 0.14436101 0.00081565 -0.00070166 -0.00000057 VJTIM 2 Mu2.0014 In2.008 In1.011 0.26613900 -0.00002457 -0.00002014 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.77706294 -0.00000204 0.00000891 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54633740 -0.00006550 -0.00004177 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.53967976 0.00019057 0.00019108 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49787051 -0.00022157 -0.00021799 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45266817 0.00012836 0.00011789 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40301170 0.00015535 0.00013098 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.22962426 -0.00006048 -0.00005205 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22383824 0.00004484 0.00001901 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18118992 -0.00000412 -0.00006354 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.17738142 -0.00024462 -0.00016844 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17541402 0.00019594 0.00021482 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.12892856 0.00105202 0.00069025 0.00000073 VJTIM 2 Mu2.0013 In2.008 In1.012 0.07453835 0.00145885 -0.00058384 -0.00000085 VJTIM 2 Mu2.0014 In2.008 In1.012 0.19631633 0.00017899 -0.00013081 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.28278334 0.00007829 -0.00013268 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.78788003 0.00023292 0.00024149 0.00000006 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55715450 0.00002206 0.00005907 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.55049686 -0.00015729 -0.00012823 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50868760 -0.00032123 -0.00027014 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46348527 0.00004669 0.00006991 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41382880 -0.00000466 0.00000487 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24044135 0.00008925 0.00005208 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23465534 -0.00013856 -0.00012723 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19200701 0.00041962 0.00034633 0.00000015 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.18819852 -0.00248236 -0.00216971 0.00000539 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18623112 -0.00044035 -0.00037770 0.00000017 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.13974565 0.00325088 0.00227856 0.00000741 VJTIM 2 Mu2.0013 In2.008 In1.013 0.06372125 0.00080124 -0.00027944 -0.00000022 VJTIM 2 Mu2.0014 In2.008 In1.013 0.18549924 0.00022557 -0.00018582 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.27196624 0.00017049 -0.00023437 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.82016518 -0.00158948 -0.00138223 0.00000220 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.58943965 0.00011628 0.00017744 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.58278201 0.00131099 0.00133092 0.00000174 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54097275 -0.00016361 -0.00011099 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49577042 0.00003659 -0.00001840 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44611395 0.00001878 -0.00010928 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27272650 -0.00028882 -0.00029254 0.00000008 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26694049 -0.00002908 -0.00005326 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22429216 -0.00034248 -0.00036358 0.00000012 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.22048366 -0.00222478 -0.00194989 0.00000434 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21851627 0.00052990 0.00051993 0.00000028 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.17203080 0.00255835 0.00200984 0.00000514 VJTIM 2 Mu2.0013 In2.008 In1.014 0.03143610 -0.00062954 0.00012205 -0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.014 0.15321409 0.00016522 -0.00014957 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.014 0.23968109 -0.00021851 0.00018732 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.83241455 0.00083559 0.00075074 0.00000063 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60168902 -0.00019103 -0.00017608 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.59503138 -0.00054091 -0.00057266 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55322212 -0.00009236 -0.00008945 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.50801979 -0.00000258 0.00002053 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.45836332 0.00064611 0.00062999 0.00000041 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28497587 0.00020780 0.00017762 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27918985 0.00010623 0.00008741 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23654153 -0.00087772 -0.00094791 0.00000083 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23273303 0.00261888 0.00264576 0.00000693 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.23076563 0.00088518 0.00094334 0.00000084 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18428017 0.00079174 0.00066495 0.00000053 VJTIM 2 Mu2.0013 In2.008 In1.015 0.01918674 0.00073230 -0.00008215 -0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.015 0.14096472 -0.00009554 0.00009523 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.22743172 0.00010335 -0.00010016 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.86319751 -0.00011909 -0.00012491 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.63247198 -0.00026643 -0.00021740 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.62581434 0.00004789 0.00009503 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58400508 -0.00000903 0.00005466 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.53880275 0.00005751 0.00003825 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.48914628 -0.00083247 -0.00080248 0.00000067 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31575883 0.00035867 0.00034783 0.00000012 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.30997281 0.00031450 0.00027403 0.00000009 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26732449 0.00111508 0.00127292 0.00000142 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26351599 -0.00140773 -0.00155751 0.00000219 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.26154859 -0.00076600 -0.00089428 0.00000069 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21506313 0.00284913 0.00252647 0.00000720 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.01159622 0.00073023 0.00003895 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.016 0.11018176 -0.00022235 0.00019209 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.016 0.19664876 0.00007356 -0.00012775 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 0.27272096 0.00078830 -0.00076731 -0.00000060 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.87571436 -0.00150846 -0.00131624 0.00000199 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64498883 -0.00003407 -0.00004787 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.63833119 0.00115485 0.00120502 0.00000139 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59652193 -0.00012157 -0.00023789 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.55131960 0.00014952 0.00007983 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.50166313 -0.00043815 -0.00057712 0.00000025 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.32827568 -0.00018883 -0.00013820 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32248967 0.00002606 0.00004188 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.27984134 0.00111839 0.00116994 0.00000131 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27603284 -0.00052020 -0.00061864 0.00000032 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27406544 -0.00082032 -0.00083606 0.00000069 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22757998 -0.00415401 -0.00378837 0.00001574 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.02411307 0.00028676 0.00002655 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.017 0.09766491 -0.00003722 0.00003847 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.18413191 -0.00011005 0.00008310 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.26020411 0.00027207 -0.00027401 -0.00000007 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.05233142 -0.00001653 0.00000260 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17839412 0.00008644 -0.00007146 -0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 0.18505176 -0.00054011 0.00050408 -0.00000027 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22686101 0.00040808 -0.00038282 -0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27206335 0.00012728 -0.00011023 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.07594029 -0.00009562 -0.00005603 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15478524 -0.00000742 0.00002729 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.16144288 -0.00062792 0.00040487 -0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20325214 -0.00004805 0.00004648 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24845447 0.00016850 -0.00017109 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29811094 0.00043262 -0.00044367 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.63770778 0.00035345 0.00035538 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40698225 0.00003575 0.00002482 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.40032461 0.00186342 0.00201385 0.00000375 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35851535 -0.00060660 -0.00071313 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31331302 -0.00016667 -0.00019556 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26365655 -0.00057538 -0.00061794 0.00000036 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.09026910 -0.00051386 -0.00024010 0.00000012 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08448309 0.00079781 0.00036171 0.00000029 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04183476 0.00065793 0.00014545 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03802626 0.00087355 0.00018052 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03605887 -0.00026229 -0.00005246 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.009 0.01042660 0.00037404 -0.00002024 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.21389350 -0.00211946 0.00208423 -0.00000442 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.71442677 -0.00036800 -0.00033205 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48370124 -0.00022989 -0.00023593 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.47704360 -0.00129271 -0.00129802 0.00000168 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43523434 -0.00057226 -0.00069948 0.00000040 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.39003201 -0.00007097 -0.00001821 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.34037554 0.00034155 0.00035584 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16698809 0.00063630 0.00044312 0.00000028 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.16120208 -0.00029697 -0.00023542 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.11855375 0.00004671 0.00002737 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.11474525 -0.00046671 -0.00025494 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.11277785 -0.00033908 -0.00018438 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.06629239 -0.00037316 -0.00013518 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.010 0.13717452 0.00029285 -0.00023936 -0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.010 0.25895250 -0.00030364 0.00036088 -0.00000011 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.72793650 0.00140076 0.00122891 0.00000172 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49721096 0.00009959 0.00012900 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.49055332 0.00009062 0.00006954 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44874407 -0.00014007 -0.00013511 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40354173 -0.00006209 -0.00009989 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35388527 -0.00082934 -0.00092057 0.00000076 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.18049782 0.00034887 0.00027310 0.00000010 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17471180 0.00050376 0.00035268 0.00000018 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.13206348 0.00033967 0.00021543 0.00000007 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.12825498 0.00112082 0.00069150 0.00000078 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12628758 -0.00024280 -0.00016249 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.07980212 0.00064115 0.00026464 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.011 0.12366479 0.00063649 -0.00040142 -0.00000026 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24544277 0.00016899 -0.00016021 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.79775916 0.00090236 0.00066182 0.00000060 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56703363 -0.00000236 -0.00007638 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.56037599 -0.00110387 -0.00109565 0.00000121 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51856673 -0.00041469 -0.00045233 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47336440 0.00023267 0.00021916 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42370793 -0.00009951 -0.00010145 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.25032048 0.00060294 0.00054166 0.00000033 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24453447 -0.00018005 -0.00020427 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20188614 0.00023957 0.00021002 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.19807764 0.00006906 0.00005268 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19611025 -0.00043211 -0.00036306 0.00000016 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.14962478 0.00005814 0.00003518 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.05384212 0.00232873 -0.00069417 -0.00000162 VJTIM 2 Mu2.0014 In2.009 In1.012 0.17562011 0.00010432 -0.00008111 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.26208711 0.00001206 0.00001912 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.80857626 -0.00090564 -0.00067902 0.00000061 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57785072 -0.00030416 -0.00033299 0.00000010 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.57119308 0.00171556 0.00175604 0.00000301 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52938383 -0.00020487 -0.00025835 0.00000005 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48418149 -0.00003009 0.00003753 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43452502 0.00054631 0.00060148 0.00000033 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.26113758 -0.00097946 -0.00096306 0.00000094 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25535156 0.00026270 0.00030288 0.00000008 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21270324 0.00012593 0.00009833 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.20889474 -0.00053389 -0.00045403 0.00000024 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20692734 0.00015420 0.00015333 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.16044188 -0.00048454 -0.00036597 0.00000018 VJTIM 2 Mu2.0013 In2.009 In1.013 0.04302503 0.00081074 -0.00018029 -0.00000015 VJTIM 2 Mu2.0014 In2.009 In1.013 0.16480301 0.00043460 -0.00037074 -0.00000016 VJTIM 2 Mu2.0015 In2.009 In1.013 0.25127002 -0.00020902 0.00017812 -0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.84086141 0.00099318 0.00078990 0.00000078 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.61013587 -0.00010736 -0.00010499 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.60347823 -0.00096468 -0.00089948 0.00000087 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.56166898 -0.00012880 -0.00016254 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.51646664 0.00000857 -0.00004378 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.46681017 -0.00018508 -0.00019208 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.29342273 0.00027332 0.00026122 0.00000007 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.28763671 -0.00037441 -0.00040638 0.00000015 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.24498838 -0.00011363 -0.00009388 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.24117989 0.00043285 0.00039185 0.00000017 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.23921249 -0.00012191 -0.00012203 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.19272703 -0.00020360 -0.00017165 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.014 0.01073988 -0.00024466 0.00001076 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 0.13251786 -0.00021376 0.00014597 -0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.014 0.21898487 0.00014980 -0.00015868 -0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.014 0.29505707 -0.00018272 0.00021236 -0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.85311077 0.00044252 0.00026056 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.62238524 0.00007845 0.00008972 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.61572760 -0.00024317 -0.00027265 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.57391835 -0.00043539 -0.00046414 0.00000020 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.52871601 0.00014033 0.00014816 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.47905954 -0.00066894 -0.00073387 0.00000049 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.30567210 0.00050475 0.00049486 0.00000025 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.29988608 0.00034500 0.00030129 0.00000010 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.25723775 0.00040167 0.00040916 0.00000016 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.25342926 0.00040210 0.00036968 0.00000015 VJTIM 2 Mu2.0011 In2.009 In1.015 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Mu1.0001 Se1.024 In2.006 In2.006 0.24534274 -0.00027228 0.00032342 -0.00000009 VJAIP 1 Mu1.0001 Se1.025 In2.006 In2.006 0.27025114 -0.00002858 0.00003268 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.006 In2.006 0.28239802 0.00027082 -0.00035769 -0.00000010 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.005 0.28990689 -0.00003125 0.00005097 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.006 0.23891123 0.00057180 -0.00069176 -0.00000040 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26381963 0.00005266 -0.00005143 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27596650 -0.00037384 0.00048397 -0.00000018 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29614338 -0.00077641 0.00101292 -0.00000079 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.007 0.23247971 -0.00037207 0.00044652 -0.00000017 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.007 0.25738811 -0.00023065 0.00026654 -0.00000006 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.007 0.26953499 0.00018485 -0.00023559 -0.00000004 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.007 0.28971187 0.00054424 -0.00072476 -0.00000039 VJAIP 1 Mu1.0001 Se1.028 In2.007 In2.007 0.29917518 0.00065386 -0.00084699 -0.00000055 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.005 0.25206808 0.00002190 -0.00002429 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27697648 0.00001748 -0.00002658 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.005 0.28912335 -0.00005022 0.00007589 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.006 0.20107241 -0.00004994 0.00005399 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.006 0.22598081 -0.00002063 0.00002834 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.006 0.23812769 0.00004783 -0.00006632 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.006 0.25830457 0.00006375 -0.00008278 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.006 0.26776789 0.00009388 -0.00011271 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.006 0.29520285 -0.00003209 0.00004026 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19464090 0.00010439 -0.00011574 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21954930 -0.00001656 0.00001808 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23169617 0.00001096 -0.00000627 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.007 0.25187306 -0.00012447 0.00015630 -0.00000002 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.007 0.26133637 -0.00010582 0.00012867 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28877133 0.00003428 -0.00004705 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.008 0.15680208 0.00000067 -0.00000055 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.008 0.18171048 -0.00000162 0.00000143 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.008 0.19385736 0.00001427 -0.00001603 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.008 0.21403424 -0.00001020 0.00001099 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.008 0.22349756 0.00000231 0.00000096 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.008 0.25093252 0.00001664 -0.00002304 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.008 In2.008 0.26669982 0.00001250 -0.00002070 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In2.008 In2.008 0.27850597 0.00001223 -0.00001596 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.008 In2.008 0.29981951 -0.00001859 0.00002793 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.005 0.23137185 0.00000122 0.00000467 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25628025 0.00001474 -0.00001674 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26842713 0.00030095 -0.00035615 -0.00000011 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28860401 0.00008260 -0.00010583 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29806732 -0.00010492 0.00011472 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.006 0.18037619 -0.00041976 0.00042435 -0.00000018 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20528459 -0.00001267 0.00001588 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21743146 0.00017722 -0.00022356 -0.00000004 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23760835 0.00061838 -0.00073669 -0.00000046 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24707166 0.00047305 -0.00054153 -0.00000026 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27450662 -0.00027856 0.00035098 -0.00000010 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.006 0.29027393 0.00045946 -0.00059078 -0.00000027 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17394467 0.00030755 -0.00030618 -0.00000009 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19885307 -0.00000644 0.00001913 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21099995 0.00062698 -0.00068824 -0.00000043 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23117683 -0.00049234 0.00058820 -0.00000029 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24064015 -0.00099530 0.00119838 -0.00000119 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26807511 0.00014251 -0.00018711 -0.00000003 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28384241 -0.00058913 0.00076643 -0.00000045 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29564856 -0.00197397 0.00255698 -0.00000505 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13610586 -0.00006220 0.00005087 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.16101426 0.00001475 -0.00001223 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17316113 -0.00002897 0.00002861 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19333802 0.00008325 -0.00008879 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20280133 0.00015617 -0.00016545 -0.00000003 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.008 0.23023629 -0.00001670 0.00002005 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24600360 0.00012493 -0.00014963 -0.00000002 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25780974 -0.00006924 0.00007044 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27912329 -0.00007347 0.00009171 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.008 0.29473168 0.00023163 -0.00029745 -0.00000007 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.11540964 -0.00001094 0.00000595 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.14031804 0.00031257 -0.00026189 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.15246491 -0.00127100 0.00113413 -0.00000144 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.17264179 0.00011385 -0.00011069 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.18210511 0.00094348 -0.00096341 -0.00000091 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.20954007 -0.00006998 0.00007449 -0.00000001 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22530737 0.00053782 -0.00061109 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.23711352 0.00235723 -0.00276550 -0.00000652 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.25842706 -0.00005206 0.00006473 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.27403545 -0.00011718 0.00013892 -0.00000002 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.28345764 0.00191159 -0.00239856 -0.00000459 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.29105967 0.00114276 -0.00149763 -0.00000171 VJAIP 1 Mu1.0001 Se1.036 In2.009 In2.009 0.29539427 0.00013332 -0.00005962 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27948176 -0.00006416 0.00007424 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26696491 -0.00055561 0.00072457 -0.00000040 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29615394 -0.00023751 0.00033686 -0.00000008 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27151843 0.00093695 -0.00117855 -0.00000110 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25926906 -0.00017916 0.00021868 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28845809 0.00005174 -0.00007429 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.22848610 0.00028751 -0.00033423 -0.00000010 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25767513 0.00013904 -0.00015721 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21596925 0.00092177 -0.00105878 -0.00000098 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24515828 0.00059571 -0.00072494 -0.00000043 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29576118 0.00010752 -0.00026413 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29737206 0.00070016 -0.00093790 -0.00000066 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26508691 -0.00152914 0.00190723 -0.00000292 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29427594 -0.00043215 0.00052312 -0.00000023 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25283754 0.00023825 -0.00026104 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28202657 -0.00032199 0.00045692 -0.00000015 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22205458 -0.00019519 0.00022284 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25124361 -0.00055824 0.00067067 -0.00000037 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20953773 -0.00107523 0.00121068 -0.00000130 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23872676 -0.00080434 0.00092675 -0.00000075 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28932967 -0.00000098 0.00005787 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27035034 0.00010194 -0.00012923 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.012 0.29953937 -0.00005640 0.00006249 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25953325 0.00001157 -0.00000932 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28872228 -0.00014773 0.00020330 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22724810 0.00007736 -0.00011981 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25643713 0.00021324 -0.00029069 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.21499873 0.00004922 -0.00005347 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24418776 -0.00013227 0.00014815 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.29479066 -0.00001729 0.00002676 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.18421577 0.00001825 -0.00001153 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.21340480 0.00010856 -0.00011942 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.26400770 -0.00006076 0.00007062 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.29152436 0.00005813 -0.00005093 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.17169892 0.00009972 -0.00011566 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20088795 0.00021967 -0.00026004 -0.00000006 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.25149085 -0.00009485 0.00004542 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.27900751 0.00002455 -0.00002245 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.24965412 0.00076043 -0.00090727 -0.00000069 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27884315 -0.00003872 0.00005854 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23883702 -0.00040592 0.00051158 -0.00000021 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26802605 -0.00044197 0.00055144 -0.00000024 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20655187 0.00144315 -0.00158716 -0.00000229 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23574090 -0.00041734 0.00050764 -0.00000021 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28634381 -0.00126819 0.00161665 -0.00000205 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.19430250 -0.00015717 0.00016064 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22349153 0.00045888 -0.00054034 -0.00000025 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27409444 0.00068420 -0.00087372 -0.00000060 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.16351954 0.00017919 -0.00017181 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.19270857 0.00046332 -0.00049541 -0.00000023 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.24331148 0.00024206 -0.00030990 -0.00000008 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.27082813 -0.00012474 0.00013148 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.29694101 -0.00036574 0.00045607 -0.00000017 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.15100269 0.00103666 -0.00093116 -0.00000097 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.18019172 0.00012827 -0.00012803 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.23079463 -0.00087745 0.00101868 -0.00000089 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.25831128 0.00053082 -0.00068698 -0.00000036 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.28442416 -0.00112083 0.00140797 -0.00000158 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.29354789 -0.00154979 0.00200258 -0.00000310 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.29719296 0.00053304 -0.00060741 -0.00000032 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29795187 0.00000792 -0.00002884 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26566672 0.00003718 -0.00005093 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29057512 -0.00008256 0.00011040 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25341735 0.00004232 -0.00004133 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27832575 0.00001098 -0.00002401 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29047262 -0.00027575 0.00035226 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22263439 0.00003051 -0.00001588 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24754279 -0.00002672 0.00005742 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25968966 -0.00020572 0.00026415 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27986655 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Mu2.0001 Se1.025 In2.005 In1.013 0.24938482 0.00009360 -0.00015676 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26153169 -0.00057233 0.00071781 -0.00000041 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28170857 0.00019360 -0.00026951 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29117189 -0.00017562 0.00020833 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19219127 -0.00001901 0.00002600 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21709967 -0.00001050 0.00001101 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.22924654 -0.00011327 0.00012801 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24942342 -0.00005241 0.00005643 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25888674 0.00007309 -0.00010025 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28632170 -0.00005757 0.00008703 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.17994190 -0.00011533 0.00011464 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20485030 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Mu2.0001 Se1.026 In2.008 In1.010 0.26041518 -0.00024306 0.00033404 -0.00000008 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.010 0.28059207 0.00016109 -0.00020744 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.010 0.29005538 0.00006665 -0.00003428 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.011 0.20985018 -0.00040260 0.00043922 -0.00000018 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.23475858 0.00002039 -0.00001420 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.24690546 0.00006840 -0.00009886 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.26708234 0.00013204 -0.00016112 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.011 0.27654565 -0.00007921 0.00006866 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.012 0.14002752 0.00001778 -0.00002229 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.012 0.16493592 0.00009699 -0.00008560 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.012 0.17708279 -0.00046465 0.00046833 -0.00000022 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.012 0.19725968 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Mu2.0001 Se1.029 In2.008 In1.013 0.22334086 0.00001082 -0.00001946 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.23910816 0.00011363 -0.00015243 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.25091431 0.00000016 0.00001703 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.27222785 0.00004059 -0.00003371 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.28783624 -0.00000564 0.00000843 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.013 0.29725843 0.00053466 -0.00071720 -0.00000038 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.09692527 0.00004919 -0.00002999 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.12183367 0.00001302 -0.00001259 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.13398055 0.00003560 -0.00002868 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.15415743 -0.00012618 0.00011092 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.16362075 -0.00004921 0.00004057 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.014 0.19105571 0.00008094 -0.00008086 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.014 0.20682301 -0.00000588 -0.00000107 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.014 0.21862916 -0.00002045 -0.00000471 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.014 0.23994270 -0.00014601 0.00022645 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.25555109 -0.00008502 0.00008514 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.26497328 0.00008820 -0.00012214 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.27257531 -0.00033653 0.00039767 -0.00000013 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.27690991 0.00019010 -0.00022467 -0.00000004 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.014 0.29268380 -0.00008516 0.00009624 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 0.08467591 -0.00015919 0.00008451 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10958431 0.00019154 -0.00013129 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.12173118 -0.00012561 0.00010122 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.14190806 0.00018718 -0.00016257 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.15137138 -0.00007373 0.00007054 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17880634 -0.00004741 0.00004673 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.19457364 0.00041890 -0.00043229 -0.00000018 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.20637979 -0.00016910 0.00020908 -0.00000004 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.22769333 0.00003146 -0.00006006 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.24330173 0.00024505 -0.00030076 -0.00000007 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.015 0.25272391 0.00009557 -0.00012008 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26032594 0.00030379 -0.00038436 -0.00000012 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.26466055 0.00007630 -0.00012110 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28043443 0.00003029 -0.00007845 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.29238878 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Mu2.0001 Se1.034 In2.008 In1.016 0.22194095 0.00008388 -0.00012744 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.22954298 0.00027563 -0.00033620 -0.00000009 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.23387759 0.00010947 -0.00015655 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.24965147 -0.00000924 0.00002391 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.26160582 -0.00027765 0.00040043 -0.00000011 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.26682153 -0.00015666 0.00020074 -0.00000003 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.29298563 -0.00052999 0.00068257 -0.00000036 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.04137610 -0.00005066 0.00000950 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 0.29837845 -0.00023460 0.00028888 -0.00000007 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.06628450 0.00007096 -0.00003702 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.017 0.07843137 -0.00002489 0.00000761 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.017 0.09860825 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Mu2.0001 Se1.039 In2.008 In1.017 0.25430468 -0.00019548 0.00023357 -0.00000005 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.28046878 -0.00042487 0.00053305 -0.00000023 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.29049880 -0.00002441 0.00003791 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27938267 -0.00013968 0.00018110 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.20266369 0.00004591 -0.00003805 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22757209 0.00012630 -0.00014313 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23971896 -0.00056334 0.00066485 -0.00000037 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25989584 0.00011158 -0.00014841 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.26935916 0.00003213 -0.00001218 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29679412 0.00003295 -0.00003602 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18915396 0.00029820 -0.00030843 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21406236 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0.00075234 -0.00096417 -0.00000073 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28915763 0.00051635 -0.00065736 -0.00000034 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06397968 0.00001707 -0.00000656 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08888808 0.00024195 -0.00014020 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10103496 -0.00083361 0.00053457 -0.00000045 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12121184 0.00003713 -0.00002027 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13067515 0.00014069 -0.00011501 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15811012 -0.00002800 0.00002138 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17387742 0.00031702 -0.00031752 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18568357 0.00100389 -0.00102703 -0.00000103 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20699711 -0.00007591 0.00010945 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22260550 -0.00017669 0.00020738 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23202768 0.00135400 -0.00157198 -0.00000213 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23962972 0.00043749 -0.00052361 -0.00000023 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24396432 0.00039686 -0.00041923 -0.00000017 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25973820 0.00071281 -0.00083667 -0.00000060 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27169256 -0.00053072 0.00068386 -0.00000036 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27690826 -0.00034650 0.00047246 -0.00000016 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03319672 0.00008093 -0.00001577 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.29019908 0.00018608 -0.00024989 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05810512 0.00011908 -0.00004192 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07025200 -0.00059471 0.00027872 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09042888 -0.00002322 0.00001263 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09989219 -0.00002232 0.00001068 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.12732716 0.00002583 -0.00000884 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14309446 0.00013700 -0.00011412 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15490061 0.00083232 -0.00076384 -0.00000064 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17621415 0.00017856 -0.00016281 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19182254 -0.00031003 0.00034900 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20124472 0.00114216 -0.00123435 -0.00000141 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20884676 0.00011542 -0.00016226 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21318136 0.00024979 -0.00022207 -0.00000006 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22895524 0.00035548 -0.00042180 -0.00000015 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24090960 -0.00032746 0.00037730 -0.00000012 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24612530 -0.00024847 0.00031286 -0.00000008 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27228941 0.00065670 -0.00082192 -0.00000054 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28231942 -0.00073850 0.00095212 -0.00000070 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02067987 0.00009976 -0.00001266 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.27768223 -0.00007166 0.00009480 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04558827 -0.00007342 0.00002364 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05773515 0.00004970 -0.00000990 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07791203 -0.00020401 0.00010564 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08737534 -0.00049445 0.00027873 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11481031 0.00011227 -0.00007438 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13057761 -0.00027770 0.00021836 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14238376 -0.00050230 0.00042737 -0.00000021 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16369730 0.00000842 0.00000262 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17930569 -0.00025372 0.00028127 -0.00000007 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18872787 -0.00001565 -0.00000082 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19632991 -0.00049250 0.00052089 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20066451 0.00001033 -0.00003619 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21643839 -0.00041879 0.00045329 -0.00000019 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22839275 0.00030021 -0.00034478 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23360845 0.00027794 -0.00030778 -0.00000009 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25977256 -0.00010998 0.00011269 -0.00000001 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26980257 -0.00014455 0.00018479 -0.00000003 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29673970 0.00003189 -0.00002642 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25357578 0.00020152 -0.00028496 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28276481 0.00017733 -0.00024877 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24275868 -0.00012302 0.00013285 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27194771 0.00003685 -0.00006108 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23194159 0.00024031 -0.00029078 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26113061 0.00036900 -0.00047008 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29380592 0.00022868 -0.00029892 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28029620 -0.00007661 0.00011135 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21047353 -0.00019189 0.00021980 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23966256 -0.00008891 0.00010341 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29026546 -0.00019426 0.00026750 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19965644 -0.00015223 0.00017079 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22884547 0.00022387 -0.00026816 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27944837 0.00023557 -0.00029142 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16737129 -0.00033160 0.00031941 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19656032 0.00009455 -0.00010910 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24716322 0.00042010 -0.00051142 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27467988 -0.00021845 0.00028930 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28155655 -0.00023111 0.00030160 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26804683 0.00022825 -0.00029706 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29723586 0.00008140 -0.00012555 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19822416 0.00018927 -0.00020607 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22741319 0.00013992 -0.00017305 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27801610 0.00020796 -0.00028027 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18740707 -0.00018412 0.00019071 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21659610 -0.00037572 0.00043556 -0.00000016 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26719900 -0.00027480 0.00034374 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29471566 -0.00012004 0.00016734 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15512192 0.00025986 -0.00023702 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18431095 -0.00021309 0.00023049 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23491385 -0.00049540 0.00058762 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26243051 0.00019790 -0.00025053 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28854339 -0.00020485 0.00025103 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29766711 -0.00064951 0.00084251 -0.00000055 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14287255 0.00002390 -0.00002474 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17206158 0.00031678 -0.00031883 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22266448 0.00044221 -0.00051831 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25018114 0.00001376 -0.00002260 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27629402 -0.00003595 0.00004848 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28541774 0.00027673 -0.00035503 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28906282 0.00015404 -0.00020548 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25077360 -0.00016422 0.00020762 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27996262 0.00008642 -0.00009777 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23726387 0.00015601 -0.00020238 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26645290 0.00008685 -0.00012733 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16744120 0.00014498 -0.00014116 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19663023 0.00015262 -0.00017390 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24723314 0.00015831 -0.00020378 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27474979 -0.00017752 0.00023744 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15662411 -0.00020652 0.00018981 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18581314 -0.00038107 0.00039787 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23641604 -0.00016626 0.00020222 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26393270 -0.00006487 0.00008791 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29004558 0.00033403 -0.00043233 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29916930 -0.00004478 0.00005599 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12433896 0.00016608 -0.00012476 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15352799 -0.00025959 0.00024093 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20413089 -0.00033523 0.00037045 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23164755 0.00020675 -0.00023707 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25776043 -0.00007228 0.00007950 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26688415 -0.00041982 0.00053133 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27052923 0.00005207 -0.00005408 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29379642 -0.00060705 0.00079054 -0.00000048 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11208959 0.00008000 -0.00006110 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14127862 0.00042867 -0.00037161 -0.00000016 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19188153 0.00042569 -0.00046302 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21939818 -0.00005914 0.00005931 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24551106 -0.00013653 0.00016952 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25463478 0.00022492 -0.00028040 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25827986 -0.00002209 0.00001359 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28154706 0.00064001 -0.00082327 -0.00000053 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08130663 0.00007544 -0.00004377 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11049566 0.00029239 -0.00020866 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16109857 0.00022740 -0.00022275 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.18861522 -0.00007926 0.00007884 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21472810 -0.00013510 0.00016062 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.22385182 0.00008152 -0.00009681 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22749690 -0.00009052 0.00010020 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25076410 0.00038545 -0.00047711 -0.00000018 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27082823 -0.00023617 0.00029779 -0.00000007 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27881291 0.00012141 -0.00015723 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23825674 0.00007123 -0.00008209 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26744577 0.00002941 -0.00003519 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22474702 0.00005092 -0.00006759 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25393605 0.00011283 -0.00014293 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15492435 -0.00006334 0.00005591 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18411338 0.00005455 -0.00006694 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23471629 -0.00002346 0.00002887 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26223294 -0.00004773 0.00007177 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28834582 0.00011031 -0.00013272 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29746955 -0.00002651 0.00004108 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14410726 -0.00025323 0.00022607 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17329629 -0.00014708 0.00014786 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22389919 0.00007426 -0.00007562 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25141585 -0.00005776 0.00007378 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27752873 0.00041180 -0.00053243 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28665245 0.00025425 -0.00033100 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29029753 -0.00005314 0.00005758 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11182211 -0.00018839 0.00013482 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14101114 -0.00011618 0.00009649 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19161404 0.00019839 -0.00020358 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21913070 -0.00006698 0.00008943 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24524358 0.00024330 -0.00029101 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25436730 0.00030720 -0.00036544 -0.00000011 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25801238 -0.00013261 0.00014742 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28127957 -0.00005131 0.00006913 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09957274 0.00017255 -0.00011358 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12876177 0.00018399 -0.00014738 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17936467 -0.00013155 0.00012370 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20688133 0.00002911 -0.00003773 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23299421 -0.00024872 0.00029544 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24211793 -0.00029912 0.00035364 -0.00000011 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24576301 0.00014126 -0.00015455 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26903020 0.00015323 -0.00019710 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28909434 0.00035763 -0.00044421 -0.00000016 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29707902 0.00036537 -0.00048416 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06878978 0.00013120 -0.00006169 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09797881 0.00014888 -0.00009912 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14858171 -0.00008109 0.00006551 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17609837 0.00001488 -0.00001111 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20221125 -0.00018821 0.00021468 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21133497 -0.00021519 0.00024177 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21498005 0.00013173 -0.00014054 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23824724 0.00012071 -0.00015434 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25831138 0.00027715 -0.00033843 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26629606 0.00026581 -0.00034097 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.05627293 -0.00002118 0.00000703 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08546196 0.00000645 -0.00000724 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13606486 0.00007695 -0.00006394 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.16358152 -0.00002585 0.00003180 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.18969440 0.00003021 -0.00002274 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19881812 0.00004828 -0.00004462 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20246320 -0.00002276 0.00002167 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22573039 0.00000617 -0.00000889 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24579453 -0.00006916 0.00007695 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.25377921 -0.00006822 0.00007879 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29094136 -0.00004718 0.00006229 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29789053 -0.00005838 0.00007058 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29183262 -0.00013991 0.00013602 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24083695 -0.00085639 0.00107173 -0.00000092 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27002598 -0.00002127 0.00009697 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18984129 0.00040844 -0.00043939 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21903032 0.00083821 -0.00096797 -0.00000081 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26963323 0.00136652 -0.00189475 -0.00000259 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29714988 -0.00047398 0.00069539 -0.00000033 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23440544 -0.00087764 0.00104150 -0.00000091 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26359447 0.00008867 -0.00008719 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18340978 -0.00126268 0.00129798 -0.00000164 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21259881 0.00015138 -0.00020825 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26320171 0.00104422 -0.00123430 -0.00000129 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29071837 -0.00082448 0.00116574 -0.00000096 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17697826 -0.00051649 0.00048672 -0.00000025 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20616729 0.00073024 -0.00084969 -0.00000062 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25677019 0.00118438 -0.00142783 -0.00000169 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28428685 -0.00035282 0.00052373 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27004208 0.00016827 -0.00015876 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29923111 -0.00015844 0.00026877 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19656662 -0.00062561 0.00068270 -0.00000043 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22575565 0.00007360 -0.00005395 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27635856 0.00038173 -0.00057476 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14557096 -0.00028630 0.00023161 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17475999 0.00055987 -0.00059271 -0.00000033 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22536290 0.00099356 -0.00128594 -0.00000128 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25287955 -0.00038651 0.00049852 -0.00000019 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27899243 0.00086842 -0.00106223 -0.00000092 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28811615 -0.00035034 0.00046212 -0.00000016 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29176123 -0.00050537 0.00054758 -0.00000028 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13913945 -0.00072956 0.00059903 -0.00000044 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16832848 0.00041516 -0.00043408 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21893138 0.00098135 -0.00110229 -0.00000108 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24644804 -0.00043767 0.00057633 -0.00000025 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27256092 0.00162444 -0.00201246 -0.00000327 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28168464 -0.00026083 0.00033396 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28532972 -0.00036113 0.00038225 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.10130063 -0.00022100 0.00012710 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.13048966 0.00024269 -0.00020936 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.18109257 0.00061887 -0.00068804 -0.00000043 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20860922 -0.00009667 0.00009850 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.23472210 0.00063339 -0.00072848 -0.00000046 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.24384583 -0.00015236 0.00018839 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24749090 -0.00035332 0.00036649 -0.00000013 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.27075810 0.00004847 -0.00006164 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.29082223 0.00038442 -0.00048759 -0.00000019 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.29880691 -0.00045360 0.00059756 -0.00000027 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24934585 0.00035518 -0.00043737 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27853488 -0.00028820 0.00031344 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17587040 -0.00014214 0.00012792 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20505943 0.00018119 -0.00019340 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25566233 0.00024643 -0.00026297 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28317899 -0.00006003 0.00007840 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12487474 -0.00085462 0.00067114 -0.00000057 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15406377 -0.00020016 0.00018853 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20466667 0.00045409 -0.00043407 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23218333 -0.00016009 0.00016816 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25829621 0.00172383 -0.00212674 -0.00000367 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26741993 -0.00074848 0.00092400 -0.00000069 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27106501 -0.00014313 0.00016674 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29433220 -0.00004389 0.00002078 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11844322 -0.00047036 0.00033979 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14763225 0.00100532 -0.00086821 -0.00000087 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19823516 0.00146320 -0.00157445 -0.00000230 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22575181 -0.00026886 0.00025947 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25186469 0.00120382 -0.00143461 -0.00000173 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26098841 -0.00062074 0.00073852 -0.00000046 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26463349 -0.00042301 0.00046571 -0.00000020 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28790069 0.00153998 -0.00196086 -0.00000302 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08060441 -0.00060105 0.00031859 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10979344 0.00025180 -0.00016473 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16039634 0.00081754 -0.00072099 -0.00000059 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18791300 -0.00025955 0.00025634 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21402588 0.00123378 -0.00137342 -0.00000169 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22314960 -0.00025908 0.00029865 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22679468 -0.00048853 0.00052740 -0.00000026 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25006187 0.00059030 -0.00071907 -0.00000042 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27012601 0.00067628 -0.00084622 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27811069 -0.00081750 0.00102982 -0.00000084 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05990818 -0.00112600 0.00043784 -0.00000049 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08909721 0.00081294 -0.00046458 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13970012 0.00140141 -0.00116380 -0.00000163 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16721677 -0.00076182 0.00072571 -0.00000055 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19332965 0.00129973 -0.00133524 -0.00000174 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20245338 0.00092565 -0.00099197 -0.00000092 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20609846 -0.00048383 0.00046128 -0.00000022 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22936565 0.00160260 -0.00183960 -0.00000295 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24942978 -0.00043573 0.00050459 -0.00000022 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25741446 -0.00172879 0.00211325 -0.00000365 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29457662 -0.00070955 0.00088727 -0.00000063 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.29826013 0.00012215 -0.00016650 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.26597498 -0.00021517 0.00028571 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.29088338 -0.00035835 0.00047673 -0.00000017 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.25515789 -0.00021224 0.00025299 -0.00000005 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.28006629 -0.00029359 0.00039462 -0.00000012 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.29221316 0.00146705 -0.00185527 -0.00000272 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.25372562 0.00008033 -0.00010973 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.27863401 0.00036505 -0.00047917 -0.00000017 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.29078089 -0.00000483 0.00000659 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.013 0.24290852 0.00007564 -0.00009208 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.26781692 -0.00007662 0.00009386 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.27996379 -0.00068123 0.00086487 -0.00000059 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.014 0.21062337 -0.00020408 0.00022107 -0.00000005 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.014 0.23553177 -0.00006291 0.00004219 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.014 0.24767864 0.00048067 -0.00057606 -0.00000028 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.014 0.26785553 0.00029167 -0.00032307 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.014 0.27731884 -0.00002826 0.00004635 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.011 0.29276532 0.00007258 -0.00011449 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.012 0.22294266 -0.00005668 0.00005678 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.012 0.24785106 -0.00038782 0.00047619 -0.00000018 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.012 0.25999793 0.00006358 -0.00010777 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.012 0.28017481 0.00009998 -0.00016086 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.012 0.28963813 0.00007399 -0.00010069 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.013 0.21212556 0.00005510 -0.00006705 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.013 0.23703396 0.00008005 -0.00009935 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.013 0.24918083 0.00002001 -0.00005859 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.013 0.26935772 -0.00028604 0.00038314 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.013 0.27882103 0.00000238 -0.00000639 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.014 0.17984041 -0.00021839 0.00017579 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.014 0.20474881 -0.00004739 0.00004456 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.014 0.21689568 0.00037742 -0.00041660 -0.00000016 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.014 0.23707257 0.00025316 -0.00037790 -0.00000010 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.24653588 0.00016889 -0.00022164 -0.00000004 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.27397085 -0.00012569 0.00012829 -0.00000002 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.28973815 0.00013275 -0.00012380 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.16759104 0.00012780 -0.00010075 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.015 0.19249944 0.00004388 -0.00004106 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.20464632 -0.00013380 0.00012172 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.015 0.22482320 -0.00030990 0.00039301 -0.00000012 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.015 0.23428651 0.00007008 -0.00009153 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.015 0.26172148 0.00016846 -0.00018771 -0.00000003 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.015 0.27748878 -0.00019757 0.00023178 -0.00000005 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.015 0.28929493 0.00015818 -0.00023912 -0.00000004 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.010 0.29375820 0.00072795 -0.00092784 -0.00000068 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.011 0.28024847 0.00099974 -0.00128085 -0.00000128 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.012 0.21042580 -0.00028160 0.00032691 -0.00000009 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.012 0.23533420 -0.00073569 0.00090444 -0.00000067 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.012 0.24748108 0.00011265 -0.00014911 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.012 0.26765796 -0.00000564 -0.00000112 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.012 0.27712128 0.00021833 -0.00027867 -0.00000006 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.013 0.19960871 -0.00008997 0.00008906 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.013 0.22451711 -0.00006779 0.00007676 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.013 0.23666398 0.00127926 -0.00154155 -0.00000197 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.013 0.25684087 -0.00007416 0.00014311 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.013 0.26630418 -0.00011679 0.00017544 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.013 0.29373914 -0.00005132 0.00004836 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.014 0.16732356 -0.00011464 0.00007563 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.014 0.19223196 -0.00025654 0.00027316 -0.00000007 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.014 0.20437883 0.00003704 -0.00001734 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.014 0.22455572 0.00013952 -0.00022062 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.014 0.23401903 0.00052918 -0.00059909 -0.00000032 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.26145399 0.00003566 -0.00007966 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.27722130 0.00003558 -0.00000119 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.28902744 -0.00022176 0.00034955 -0.00000008 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.15507419 0.00028258 -0.00023847 -0.00000007 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.17998259 0.00010215 -0.00006938 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.19212947 -0.00029242 0.00030267 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.21230635 -0.00061006 0.00068432 -0.00000042 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.22176966 -0.00028598 0.00030867 -0.00000009 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.24920463 0.00034423 -0.00036845 -0.00000013 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.26497193 -0.00025749 0.00034640 -0.00000009 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.27677808 0.00042344 -0.00058255 -0.00000025 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.015 0.29809162 -0.00017258 0.00029695 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.12429123 0.00011479 -0.00005566 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.016 0.14919963 -0.00010412 0.00010230 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.016 0.16134651 -0.00032130 0.00027923 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.016 0.18152339 -0.00004758 0.00010754 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.016 0.19098670 0.00009663 -0.00010936 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.016 0.21842167 -0.00000568 0.00003582 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.016 0.23418897 -0.00025220 0.00026937 -0.00000007 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.016 0.24599512 0.00038106 -0.00052150 -0.00000020 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.016 0.26730866 0.00012343 -0.00004419 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.017 In1.016 0.28291705 -0.00051472 0.00081633 -0.00000042 VJAIM 1 Mu1.0001 Se1.034 In1.017 In1.016 0.29233923 0.00067478 -0.00079083 -0.00000053 VJAIM 1 Mu1.0001 Se1.035 In1.017 In1.016 0.29994127 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Mu1.0001 Se1.025 In2.009 In2.007 0.19885307 -0.00060863 0.00065037 -0.00000040 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21099995 0.00138217 -0.00152205 -0.00000210 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23117683 0.00050614 -0.00058616 -0.00000030 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24064015 -0.00006723 0.00005751 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26807511 -0.00006604 0.00008438 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28384241 -0.00010145 0.00012604 -0.00000001 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29564856 -0.00108379 0.00141214 -0.00000153 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13610586 0.00013028 -0.00010553 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.16101426 -0.00003295 0.00001873 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17316113 -0.00000230 0.00001647 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19333802 -0.00014989 0.00015240 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20280133 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Mu1.0001 Se2.014 In2.006 In1.016 0.22848610 0.00017169 -0.00020158 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25767513 -0.00034009 0.00040808 -0.00000014 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21596925 0.00085134 -0.00093921 -0.00000080 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24515828 0.00035492 -0.00041006 -0.00000015 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29576118 0.00049804 -0.00077239 -0.00000038 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29737206 0.00002557 -0.00006638 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26508691 -0.00043422 0.00048516 -0.00000021 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29427594 -0.00081195 0.00099610 -0.00000081 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25283754 0.00042535 -0.00049624 -0.00000021 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28202657 0.00069591 -0.00086167 -0.00000060 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22205458 0.00010420 -0.00010461 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25124361 0.00060636 -0.00073623 -0.00000045 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20953773 -0.00038564 0.00040207 -0.00000016 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23872676 0.00006134 -0.00014338 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28932967 -0.00096521 0.00125404 -0.00000121 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27035034 0.00015305 -0.00017861 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.29953937 -0.00005388 0.00005864 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25953325 0.00011937 -0.00014905 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28872228 -0.00016964 0.00022446 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22724810 0.00004755 -0.00004263 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25643713 0.00031100 -0.00036460 -0.00000011 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.21499873 0.00005566 -0.00005417 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24418776 -0.00026923 0.00033222 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.29479066 -0.00011973 0.00019410 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.18421577 -0.00002254 0.00002173 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.21340480 0.00011914 -0.00015383 -0.00000002 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.016 0.26400770 -0.00011667 0.00011985 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.016 0.29152436 0.00008459 -0.00013375 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.017 0.17169892 0.00007491 -0.00006464 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20088795 0.00029219 -0.00031365 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.017 0.25149085 -0.00012197 0.00008973 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.017 0.27900751 0.00003278 -0.00000667 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.012 0.24965412 -0.00002979 0.00003360 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27884315 -0.00058003 0.00069933 -0.00000041 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23883702 0.00039154 -0.00041661 -0.00000016 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26802605 0.00086079 -0.00109392 -0.00000094 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20655187 0.00001844 -0.00001730 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23574090 -0.00048192 0.00053391 -0.00000026 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28634381 -0.00011077 0.00015782 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.19430250 -0.00013545 0.00013476 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22349153 -0.00057825 0.00066179 -0.00000038 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27409444 -0.00073659 0.00092041 -0.00000068 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.16351954 -0.00002975 0.00003372 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.016 0.19270857 -0.00092705 0.00095943 -0.00000089 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.24331148 -0.00063018 0.00077822 -0.00000049 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.27082813 0.00031523 -0.00038023 -0.00000012 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.016 0.29694101 0.00023626 -0.00032616 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.15100269 0.00023640 -0.00019633 -0.00000005 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.017 0.18019172 -0.00122092 0.00122124 -0.00000149 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.23079463 -0.00030458 0.00038540 -0.00000012 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.25831128 0.00050932 -0.00062880 -0.00000032 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.017 0.28442416 0.00031217 -0.00044132 -0.00000014 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.017 0.29354789 -0.00023975 0.00032225 -0.00000008 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.017 0.29719296 -0.00033592 0.00044166 -0.00000015 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29795187 -0.00003182 0.00003587 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26566672 -0.00004757 0.00006555 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29057512 0.00011454 -0.00014677 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25341735 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Mu2.0001 Se1.024 In2.009 In1.012 0.11933129 0.00020396 -0.00015708 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14423969 0.00023774 -0.00021005 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15638657 0.00036734 -0.00031649 -0.00000012 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17656345 -0.00015060 0.00015460 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18602677 0.00060022 -0.00063236 -0.00000038 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21346173 0.00004032 -0.00005649 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22922903 0.00007753 -0.00008873 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24103518 0.00042117 -0.00050365 -0.00000021 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26234872 -0.00026496 0.00034281 -0.00000009 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27795711 0.00000061 -0.00000719 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28737930 -0.00078096 0.00095506 -0.00000075 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29498133 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Mu2.0001 Se1.034 In2.009 In1.013 0.27656220 -0.00051545 0.00065348 -0.00000034 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28416424 -0.00140470 0.00181010 -0.00000254 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28849884 -0.00061900 0.00078434 -0.00000049 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07622905 -0.00023001 0.00011324 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.014 0.10113745 0.00024435 -0.00015691 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11328432 0.00023913 -0.00016889 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13346121 0.00044545 -0.00034255 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14292452 0.00000133 -0.00000661 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17035948 -0.00025326 0.00024266 -0.00000006 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18612679 0.00049741 -0.00050812 -0.00000025 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19793294 0.00022911 -0.00024698 -0.00000006 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21924648 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Mu2.0001 Se1.028 In2.009 In1.015 0.13067515 0.00062316 -0.00048450 -0.00000030 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15811012 0.00000236 -0.00001267 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17387742 -0.00003716 0.00002104 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18568357 0.00057623 -0.00058196 -0.00000034 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20699711 -0.00001313 0.00000318 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22260550 0.00001790 -0.00004595 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23202768 -0.00015715 0.00017615 -0.00000003 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23962972 0.00018427 -0.00021290 -0.00000004 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24396432 -0.00047266 0.00054602 -0.00000026 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25973820 0.00033528 -0.00038947 -0.00000013 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27169256 -0.00018567 0.00024694 -0.00000005 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27690826 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Mu2.0001 Se1.034 In2.009 In1.016 0.20124472 -0.00024788 0.00027322 -0.00000007 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20884676 0.00048449 -0.00052976 -0.00000026 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21318136 -0.00032020 0.00036996 -0.00000012 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22895524 0.00055619 -0.00069979 -0.00000039 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24090960 -0.00029378 0.00035143 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24612530 -0.00045994 0.00048364 -0.00000022 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27228941 0.00031583 -0.00039517 -0.00000012 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28231942 0.00014989 -0.00018733 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02067987 -0.00016266 0.00002078 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.27768223 -0.00001049 0.00001272 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04558827 0.00005707 -0.00001677 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05773515 0.00006312 -0.00002100 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07791203 0.00030273 -0.00015534 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08737534 0.00068053 -0.00037319 -0.00000025 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11481031 -0.00015994 0.00010532 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13057761 0.00037282 -0.00028882 -0.00000011 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14238376 0.00054963 -0.00048080 -0.00000026 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16369730 -0.00000956 0.00000838 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17930569 0.00043821 -0.00047859 -0.00000021 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18872787 -0.00020406 0.00019349 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19632991 0.00066820 -0.00073002 -0.00000049 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20066451 -0.00004909 0.00004338 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21643839 0.00044026 -0.00052317 -0.00000023 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22839275 -0.00031069 0.00036348 -0.00000011 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23360845 -0.00039675 0.00044519 -0.00000018 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25977256 0.00000256 -0.00000490 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26980257 0.00039296 -0.00046844 -0.00000018 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29673970 -0.00008604 0.00009015 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24275868 0.00008830 -0.00008416 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27194771 -0.00002106 0.00005045 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29380592 -0.00026525 0.00035818 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28029620 0.00040981 -0.00052625 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21047353 0.00029295 -0.00031989 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23966256 0.00015187 -0.00017528 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29026546 0.00004633 -0.00005646 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19965644 -0.00056108 0.00059280 -0.00000033 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22884547 -0.00026726 0.00030080 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27944837 0.00021156 -0.00025298 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28155655 0.00031911 -0.00041102 -0.00000013 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26804683 -0.00033450 0.00042024 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29723586 0.00007731 -0.00008401 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19822416 -0.00026923 0.00028226 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22741319 -0.00001018 -0.00000454 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27801610 -0.00003596 0.00004303 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18740707 0.00025493 -0.00025853 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21659610 0.00006813 -0.00007866 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26719900 -0.00018839 0.00022815 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29471566 0.00008474 -0.00009933 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15512192 -0.00039140 0.00034731 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18431095 -0.00024307 0.00023972 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23491385 0.00003090 -0.00003486 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26243051 -0.00023693 0.00028884 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28854339 0.00034218 -0.00042883 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29766711 0.00043514 -0.00055783 -0.00000024 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25077360 0.00023253 -0.00027888 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27996262 -0.00013465 0.00017775 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23726387 -0.00023194 0.00028699 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26645290 0.00009879 -0.00010231 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16744120 -0.00017924 0.00016201 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19663023 0.00003118 -0.00005038 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24723314 -0.00001972 0.00001717 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27474979 0.00003673 -0.00003297 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15662411 0.00015583 -0.00013715 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18581314 -0.00004567 0.00003971 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23641604 -0.00007935 0.00010413 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26393270 0.00015876 -0.00018025 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29004558 -0.00010580 0.00014029 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29916930 -0.00010123 0.00013467 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12433896 -0.00035933 0.00026697 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15352799 -0.00032885 0.00029011 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20413089 0.00010213 -0.00010096 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23164755 -0.00008246 0.00009894 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25776043 0.00040320 -0.00048678 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26688415 0.00042771 -0.00053018 -0.00000023 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27052923 0.00006962 -0.00008557 -0.00000001 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29379642 -0.00025876 0.00033596 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11208959 0.00006372 -0.00004429 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14127862 0.00014937 -0.00012329 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19188153 -0.00007929 0.00007354 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21939818 -0.00011135 0.00012062 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24551106 -0.00012765 0.00015285 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25463478 -0.00010612 0.00012781 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25827986 -0.00028857 0.00034895 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28154706 0.00012899 -0.00016256 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23825674 -0.00001436 0.00001680 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26744577 0.00001319 0.00000358 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22474702 0.00008997 -0.00009356 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25393605 0.00010906 -0.00012988 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15492435 0.00006410 -0.00005371 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18411338 0.00013313 -0.00014734 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23471629 0.00000861 -0.00000819 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26223294 -0.00008373 0.00011311 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28834582 -0.00009300 0.00010835 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29746955 -0.00004713 0.00005544 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14410726 -0.00024341 0.00021056 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17329629 -0.00025842 0.00024299 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22389919 0.00015773 -0.00016844 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25141585 -0.00008608 0.00011260 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27752873 0.00034745 -0.00044078 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28665245 0.00045138 -0.00058062 -0.00000026 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29029753 -0.00018955 0.00023609 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11182211 -0.00017496 0.00012197 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14101114 -0.00029241 0.00024842 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19161404 0.00014558 -0.00015416 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21913070 -0.00000116 0.00000450 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24524358 0.00030828 -0.00038157 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25436730 0.00029829 -0.00037523 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25801238 -0.00017309 0.00021470 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28127957 -0.00027333 0.00035244 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09957274 0.00023319 -0.00014454 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12876177 0.00035064 -0.00027270 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17936467 -0.00017761 0.00017709 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20688133 0.00002299 -0.00002558 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23299421 -0.00038546 0.00045388 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24211793 -0.00038940 0.00046744 -0.00000018 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24576301 0.00024799 -0.00029446 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26903020 0.00035021 -0.00042797 -0.00000015 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28909434 0.00051037 -0.00065649 -0.00000034 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29707902 0.00053493 -0.00068259 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06878978 0.00019548 -0.00008537 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09797881 0.00028101 -0.00017264 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14858171 -0.00012988 0.00011231 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17609837 0.00001405 -0.00001558 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20221125 -0.00030741 0.00033224 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21133497 -0.00030499 0.00033978 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21498005 0.00017100 -0.00019549 -0.00000003 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23824724 0.00026905 -0.00031581 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25831138 0.00037165 -0.00046245 -0.00000017 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26629606 0.00043337 -0.00052682 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24083695 0.00102766 -0.00124349 -0.00000128 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27002598 0.00049396 -0.00065254 -0.00000032 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23440544 0.00022840 -0.00030022 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26359447 0.00012209 -0.00018003 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18340978 -0.00075595 0.00073250 -0.00000055 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21259881 -0.00009344 0.00003087 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26320171 -0.00040507 0.00054018 -0.00000022 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29071837 -0.00040955 0.00057306 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27004208 -0.00012983 0.00012837 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29923111 -0.00000232 -0.00004798 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19656662 0.00050577 -0.00056632 -0.00000029 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22575565 0.00033180 -0.00039961 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27635856 0.00008380 -0.00002548 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14557096 -0.00028678 0.00025388 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17475999 0.00029654 -0.00028933 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22536290 -0.00009174 0.00012040 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25287955 0.00010473 -0.00010573 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27899243 0.00031062 -0.00040593 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28811615 0.00009226 -0.00011508 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29176123 -0.00012822 0.00017963 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13913945 0.00013456 -0.00010233 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16832848 -0.00007184 0.00011529 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21893138 0.00028185 -0.00033611 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24644804 0.00015359 -0.00018414 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27256092 -0.00006646 0.00010515 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28168464 -0.00006254 0.00008470 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28532972 -0.00070265 0.00087749 -0.00000062 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24934585 -0.00075980 0.00092967 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27853488 0.00056948 -0.00068727 -0.00000039 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17587040 0.00000619 -0.00001926 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20505943 -0.00009347 0.00012226 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25566233 0.00022701 -0.00029175 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28317899 -0.00010651 0.00011478 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12487474 0.00078998 -0.00057715 -0.00000046 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15406377 0.00055663 -0.00048985 -0.00000027 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20466667 -0.00031080 0.00029247 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23218333 0.00025891 -0.00030279 -0.00000008 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25829621 -0.00100382 0.00118383 -0.00000119 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26741993 -0.00100038 0.00124739 -0.00000125 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27106501 -0.00017413 0.00022359 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29433220 0.00025723 -0.00032863 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11844322 -0.00113514 0.00081050 -0.00000092 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14763225 -0.00031619 0.00026197 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19823516 -0.00001561 0.00001688 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22575181 -0.00068214 0.00077513 -0.00000053 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25186469 0.00088607 -0.00107125 -0.00000095 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26098841 0.00112801 -0.00138576 -0.00000156 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26463349 -0.00020389 0.00025336 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28790069 -0.00008371 0.00010332 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08060441 -0.00007715 0.00004079 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10979344 0.00026705 -0.00017885 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16039634 -0.00019716 0.00017650 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18791300 -0.00010978 0.00010775 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21402588 -0.00027294 0.00030075 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22314960 -0.00009064 0.00012087 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22679468 0.00030961 -0.00035497 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25006187 0.00032904 -0.00039528 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27012601 -0.00057662 0.00069926 -0.00000040 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27811069 -0.00007198 0.00008719 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3946 -0.1294 0.0150 -0.0515 0.0017 0.0011 0.0839 0.0080 0.0584 -0.0252 2 FE1 1s 0.6927 -0.2270 0.0245 -0.0963 0.0037 0.0023 0.1548 0.0152 0.1088 -0.0474 3 FE1 1s 0.4632 -0.1547 0.0349 -0.0758 0.0008 0.0012 0.1365 0.0120 0.1009 -0.0415 4 FE1 1s 0.0308 0.0056 0.0393 -0.0053 0.0207 0.0153 -0.0570 0.0285 0.0892 -0.0621 5 FE1 1s -0.0028 -0.0310 -0.0826 0.1517 -0.0994 -0.0307 0.0147 -0.1125 -0.2327 0.1898 6 FE1 1s -0.0052 0.0097 0.0105 -0.0322 -0.0162 -0.0167 0.0066 -0.0132 0.0743 -0.0009 7 FE1 2px 0.0000 0.0000 0.0013 -0.0036 -0.0450 -0.0524 -0.0034 -0.0102 -0.0301 -0.0799 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0238 -0.2953 -0.3443 -0.0225 -0.0673 -0.2002 -0.5314 9 FE1 2px -0.0002 0.0001 0.0068 -0.0132 -0.1531 -0.1788 -0.0117 -0.0201 -0.1121 -0.2986 10 FE1 2px 0.0004 -0.0009 -0.0012 -0.0016 -0.0248 -0.0068 -0.0014 0.0030 0.0000 0.0074 11 FE1 2px 0.0035 -0.0017 -0.0145 -0.0025 -0.0782 -0.1175 -0.0076 -0.0934 0.0431 0.1401 12 FE1 2pz 0.0005 -0.0010 -0.0936 0.0274 0.0002 -0.0001 0.0012 0.0056 0.0417 -0.0196 13 FE1 2pz 0.0035 -0.0062 -0.6180 0.1814 0.0017 -0.0006 0.0082 0.0376 0.2789 -0.1314 14 FE1 2pz -0.0035 -0.0014 -0.3292 0.0845 0.0017 0.0004 0.0240 0.0245 0.1860 -0.0853 15 FE1 2pz 0.0246 -0.0250 -0.0926 0.1012 -0.0124 -0.0099 -0.0600 -0.0349 -0.2633 0.1173 16 FE1 2pz 0.0296 -0.0123 -0.0465 0.0544 0.0405 0.0308 -0.0827 0.0278 -0.1699 0.0088 17 FE1 3d0 -0.0011 0.0081 0.0079 0.0526 -0.0074 -0.0086 -0.0105 0.0067 -0.0074 0.0065 18 FE1 3d0 0.0035 0.0033 0.0043 0.0180 -0.0047 -0.0048 -0.0029 0.0014 0.0088 0.0013 19 FE1 3d0 -0.0038 0.0263 0.0252 -0.0818 0.0523 0.0388 -0.0221 0.0631 0.1321 -0.1198 20 FE1 3d1+ 0.0001 -0.0005 -0.0026 -0.0039 -0.0052 -0.0134 0.0011 -0.0320 0.0091 0.0206 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0025 -0.0163 -0.0252 -0.0001 -0.0361 0.0132 0.0323 22 FE1 3d1+ -0.0020 0.0020 -0.0028 -0.0127 -0.0916 -0.1389 0.0108 -0.0986 0.0840 0.1532 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0087 0.0104 -0.0012 0.0239 -0.0095 -0.0170 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0022 0.0150 0.0194 -0.0008 0.0256 -0.0137 -0.0249 25 FE1 3d2+ -0.0035 0.0035 0.0107 -0.0082 0.0249 -0.0127 0.0094 0.0378 0.0158 -0.0228 26 FE1 4f0 -0.0002 0.0000 -0.0022 0.0005 -0.0001 -0.0001 -0.0003 -0.0002 0.0016 0.0004 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0018 0.0024 0.0003 0.0010 0.0012 0.0032 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0001 30 FE2 1s 0.1265 0.4011 -0.0141 0.0166 -0.0038 0.0005 0.0739 -0.0025 -0.0554 0.0188 31 FE2 1s 0.2249 0.7133 -0.0282 0.0306 -0.0072 0.0011 0.1396 -0.0054 -0.1110 0.0379 32 FE2 1s 0.1408 0.4541 -0.0133 0.0293 -0.0052 -0.0004 0.1157 -0.0016 -0.0726 0.0243 33 FE2 1s 0.0202 0.0288 0.0156 0.0499 -0.0173 -0.0075 -0.0947 -0.0244 -0.0031 0.0246 34 FE2 1s -0.0025 0.0219 0.0599 -0.1490 0.1084 0.0376 -0.0246 0.1170 0.1822 -0.1823 35 FE2 1s 0.0102 -0.0055 -0.0199 0.0271 0.0116 0.0108 -0.0249 0.0071 -0.0740 0.0101 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0022 -0.0659 0.0720 -0.0009 -0.0215 0.0004 -0.0084 37 FE2 2px -0.0002 -0.0005 -0.0053 -0.0147 -0.4363 0.4771 -0.0060 -0.1435 0.0026 -0.0564 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0078 -0.2218 0.2428 -0.0036 -0.0606 0.0002 -0.0297 39 FE2 2px -0.0002 -0.0004 -0.0022 0.0004 -0.0543 -0.0011 0.0027 -0.0198 0.0143 0.0395 40 FE2 2px 0.0000 -0.0009 -0.0015 0.0030 -0.0319 0.0827 0.0029 -0.0356 -0.0160 -0.0296 41 FE2 2pz 0.0003 -0.0015 0.0243 0.0875 -0.0057 -0.0035 0.0374 0.0020 0.0169 -0.0063 42 FE2 2pz 0.0019 -0.0092 0.1607 0.5794 -0.0374 -0.0236 0.2488 0.0136 0.1131 -0.0424 43 FE2 2pz 0.0019 -0.0008 0.0862 0.2907 -0.0191 -0.0124 0.1147 0.0079 0.0776 -0.0281 44 FE2 2pz 0.0045 -0.0369 -0.0039 0.1329 -0.0126 -0.0091 0.0303 -0.0235 -0.1990 0.0858 45 FE2 2pz -0.0006 -0.0209 0.0027 0.0390 0.0156 0.0082 0.0351 0.0148 -0.0759 0.0050 46 FE2 3d0 0.0039 0.0029 0.0089 -0.0026 -0.0003 -0.0018 -0.0076 0.0030 0.0108 -0.0033 47 FE2 3d0 0.0039 0.0022 0.0029 0.0015 0.0010 0.0000 -0.0117 0.0000 -0.0097 0.0031 48 FE2 3d0 0.0103 -0.0303 -0.0406 0.0786 -0.0287 -0.0126 -0.0129 -0.0434 -0.1583 0.0929 49 FE2 3d1+ 0.0012 0.0025 0.0013 -0.0017 0.0072 -0.0254 -0.0043 0.0453 0.0020 0.0068 50 FE2 3d1+ 0.0005 0.0010 0.0002 -0.0020 0.0096 -0.0274 -0.0044 0.0374 0.0024 0.0073 51 FE2 3d1+ -0.0007 0.0012 0.0004 -0.0024 -0.0003 -0.1019 0.0034 0.0011 0.0307 0.0660 52 FE2 3d2+ 0.0009 0.0041 -0.0013 -0.0003 0.0073 -0.0139 0.0006 0.0230 0.0014 0.0076 53 FE2 3d2+ 0.0004 0.0016 -0.0002 -0.0004 0.0063 -0.0184 0.0000 0.0182 0.0024 0.0090 54 FE2 3d2+ 0.0023 0.0019 0.0007 -0.0002 0.0542 0.0511 -0.0141 0.0643 -0.0316 -0.0725 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0010 0.0014 -0.0001 0.0005 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0023 -0.0033 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0013 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0002 0.0055 0.0118 -0.0233 -0.0058 -0.0474 0.0832 0.0214 0.0181 60 H1 1s 0.0014 0.0002 -0.0160 -0.0047 -0.0415 -0.0181 -0.0159 -0.0425 0.0106 0.0521 61 H23 1s 0.0010 0.0003 0.0103 0.0276 0.0245 0.0076 -0.0891 -0.0849 0.0377 -0.0357 62 H23 1s 0.0036 0.0027 -0.0229 -0.0014 0.0441 0.0204 -0.0418 0.0382 -0.0402 -0.0405 63 O1 1s -0.0213 -0.0095 -0.0709 -0.0753 0.1561 0.0268 0.1936 -0.3123 -0.0868 -0.0552 64 O1 1s 0.0239 0.0103 0.0796 0.0872 -0.2238 -0.0457 -0.2245 0.3295 0.1165 0.1013 65 O1 2px -0.0105 -0.0049 -0.0233 -0.0125 0.0209 -0.0003 -0.0075 0.0280 0.0065 0.0150 66 O1 2px -0.0105 -0.0056 -0.0141 -0.0109 0.0430 0.0073 0.0075 0.0311 0.0008 -0.0129 67 O1 2px -0.0007 -0.0003 0.0158 0.0098 0.0583 0.0220 -0.0030 0.0806 -0.0112 -0.0593 68 O1 2pz 0.0071 -0.0136 0.0120 -0.0079 -0.0016 -0.0501 -0.0234 0.0182 -0.0080 0.0047 69 O1 2pz 0.0058 -0.0103 0.0085 -0.0056 -0.0048 -0.0590 -0.0203 0.0093 -0.0031 0.0185 70 O1 2pz -0.0112 0.0318 0.0555 -0.1119 0.0702 0.1196 -0.0062 0.0930 0.1660 -0.2127 71 O1 3d0 0.0001 0.0001 -0.0009 -0.0008 0.0002 0.0006 0.0020 -0.0046 -0.0010 -0.0008 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 -0.0001 0.0036 0.0004 0.0012 0.0023 -0.0021 73 O1 3d2+ 0.0007 0.0004 0.0029 0.0031 -0.0059 -0.0010 -0.0073 0.0117 0.0032 0.0026 74 O23 1s -0.0423 -0.0193 -0.1396 -0.1742 -0.1518 -0.0291 0.3497 0.3148 -0.1620 0.1301 75 O23 1s 0.0492 0.0240 0.1637 0.2082 0.2220 0.0514 -0.4154 -0.3307 0.1721 -0.1917 76 O23 2px 0.0112 0.0051 0.0243 0.0100 -0.0376 -0.0027 0.0057 0.0255 0.0037 0.0176 77 O23 2px 0.0110 0.0063 0.0179 0.0101 -0.0114 0.0019 -0.0101 0.0274 -0.0047 -0.0015 78 O23 2px -0.0003 0.0058 0.0036 -0.0040 0.1303 0.0543 -0.0053 0.1644 -0.0592 -0.1319 79 O23 2py 0.0164 0.0082 0.0387 0.0265 0.0398 -0.0032 0.0191 0.0181 -0.0074 0.0124 80 O23 2py 0.0181 0.0093 0.0224 0.0294 0.0474 -0.0005 -0.0121 0.0123 -0.0246 0.0067 81 O23 2py -0.0015 -0.0008 -0.0186 -0.0083 -0.0258 -0.0264 0.0118 -0.0227 -0.0089 0.0496 82 O23 2pz 0.0140 -0.0244 0.0199 -0.0135 0.0011 0.0496 -0.0378 -0.0162 -0.0135 0.0054 83 O23 2pz 0.0106 -0.0197 0.0161 -0.0070 0.0050 0.0623 -0.0300 -0.0056 -0.0240 -0.0104 84 O23 2pz -0.0288 0.0702 0.1138 -0.2582 0.0262 -0.0971 0.0130 0.0441 0.5129 -0.1291 85 O23 3d2- 0.0013 0.0007 0.0052 0.0059 0.0040 0.0006 -0.0116 -0.0107 0.0056 -0.0044 86 O23 3d1- 0.0005 -0.0015 -0.0003 -0.0002 0.0001 0.0041 -0.0005 0.0007 -0.0056 0.0007 87 O23 3d0 0.0002 0.0003 -0.0015 -0.0016 -0.0001 -0.0006 0.0037 0.0045 -0.0018 0.0016 88 O23 3d1+ 0.0002 -0.0009 0.0001 -0.0003 -0.0002 0.0000 -0.0002 -0.0005 -0.0023 0.0012 89 O23 3d2+ -0.0008 -0.0003 -0.0029 -0.0036 -0.0043 -0.0007 0.0067 0.0059 -0.0030 0.0024 90 N12 1s 0.0162 -0.0047 -0.0361 0.0263 -0.0313 -0.0363 -0.0461 -0.0420 -0.0573 0.0755 91 N12 2px -0.0347 0.0104 0.0844 -0.0629 0.0761 0.0867 0.1080 0.1025 0.1375 -0.1851 92 N12 2px -0.0331 0.0126 0.0855 -0.0616 0.1367 0.1623 0.0946 0.1563 0.1003 -0.2738 93 N12 2py -0.0604 0.0181 0.1469 -0.1089 0.1362 0.1559 0.1877 0.1807 0.2366 -0.3267 94 N12 2py -0.0558 0.0230 0.1389 -0.1144 0.1398 0.1458 0.1633 0.1867 0.2369 -0.3232 95 N12 2pz -0.0488 0.0148 0.1183 -0.0869 0.1113 0.1270 0.1519 0.1474 0.1901 -0.2655 96 N12 2pz -0.0624 0.0166 0.1524 -0.1077 0.1165 0.1418 0.1935 0.1604 0.2479 -0.3047 97 N3 1s 0.0076 -0.0022 -0.0133 0.0171 0.0334 0.0388 -0.0238 0.0329 -0.0598 -0.0334 98 N3 2px 0.0190 -0.0056 -0.0362 0.0469 0.0887 0.1026 -0.0639 0.0877 -0.1632 -0.0891 99 N3 2px 0.0108 -0.0062 -0.0205 0.0433 0.1026 0.1193 -0.0378 0.1054 -0.1537 -0.1201 100 N3 2pz -0.0358 0.0106 0.0669 -0.0887 -0.1791 -0.2069 0.1209 -0.1779 0.3171 0.1858 101 N3 2pz -0.0466 0.0128 0.0870 -0.1091 -0.2198 -0.2606 0.1541 -0.2171 0.3931 0.2298 102 N45 1s 0.0047 0.0139 -0.0046 -0.0302 -0.0128 0.0200 -0.0347 -0.0146 0.0380 -0.0151 103 N45 2px -0.0097 -0.0303 0.0103 0.0731 0.0306 -0.0467 0.0815 0.0348 -0.0964 0.0379 104 N45 2px -0.0076 -0.0294 0.0055 0.0695 0.0455 -0.1044 0.0670 0.0394 -0.0849 0.0660 105 N45 2py -0.0167 -0.0523 0.0179 0.1263 0.0567 -0.0858 0.1404 0.0637 -0.1667 0.0651 106 N45 2py -0.0105 -0.0476 0.0064 0.1146 0.0548 -0.0601 0.1025 0.0611 -0.1674 0.0509 107 N45 2pz 0.0134 0.0424 -0.0144 -0.1010 -0.0472 0.0706 -0.1128 -0.0525 0.1341 -0.0525 108 N45 2pz 0.0171 0.0469 -0.0219 -0.1277 -0.0451 0.0840 -0.1381 -0.0541 0.1508 -0.0670 109 N6 1s 0.0026 0.0075 -0.0016 -0.0159 0.0171 -0.0204 -0.0198 0.0182 0.0202 -0.0051 110 N6 2px 0.0110 0.0333 -0.0066 -0.0767 0.0853 -0.0980 -0.0938 0.0910 0.1007 -0.0287 111 N6 2px 0.0079 0.0315 0.0005 -0.0726 0.1014 -0.1049 -0.0771 0.1061 0.0989 -0.0373 112 N6 2pz 0.0076 0.0232 -0.0046 -0.0527 0.0615 -0.0703 -0.0651 0.0651 0.0694 -0.0200 113 N6 2pz 0.0089 0.0254 -0.0076 -0.0642 0.0580 -0.0884 -0.0743 0.0601 0.0850 -0.0077 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9849 1.9815 1.9745 1.9730 1.9715 1.9690 1.9679 1.8540 1.0179 1 FE1 1s 0.0105 -0.0015 0.0029 -0.0348 -0.0407 0.0077 0.0177 0.0074 -0.0035 0.0003 2 FE1 1s 0.0132 -0.0021 0.0047 -0.0702 -0.0835 0.0157 0.0336 0.0150 -0.0062 0.0017 3 FE1 1s 0.0441 -0.0054 -0.0023 -0.0551 -0.0602 0.0117 0.0453 0.0144 -0.0142 -0.0039 4 FE1 1s -0.0217 0.0150 0.0664 0.0895 0.0652 -0.0180 -0.1526 -0.0341 0.0489 0.0170 5 FE1 1s 0.0699 -0.1247 -0.0221 -0.1856 -0.1343 0.0239 0.3509 0.0585 -0.0108 0.0022 6 FE1 1s -0.0392 -0.0053 0.0011 -0.0022 0.0036 -0.0003 -0.0168 -0.0086 0.0062 -0.0008 7 FE1 2px 0.0000 -0.0013 -0.0005 -0.0068 0.0015 -0.0133 0.0004 -0.0076 -0.0005 -0.0005 8 FE1 2px 0.0002 -0.0091 -0.0030 -0.0463 0.0105 -0.0918 0.0029 -0.0524 -0.0034 -0.0040 9 FE1 2px 0.0009 -0.0023 -0.0021 -0.0178 0.0012 -0.0448 0.0020 -0.0199 -0.0008 0.0044 10 FE1 2px -0.0018 -0.0297 -0.0067 0.0044 0.0155 0.0505 -0.0192 0.0650 -0.0007 0.0093 11 FE1 2px -0.0016 0.0614 -0.0091 -0.0183 0.0112 0.0028 -0.0038 -0.0119 -0.0044 -0.0239 12 FE1 2pz 0.0182 -0.0013 0.0006 0.0100 0.0132 -0.0023 -0.0011 -0.0012 -0.0002 0.0001 13 FE1 2pz 0.1222 -0.0086 0.0045 0.0690 0.0907 -0.0161 -0.0074 -0.0084 -0.0012 0.0010 14 FE1 2pz 0.0731 -0.0061 0.0038 0.0391 0.0487 -0.0082 -0.0143 -0.0069 0.0029 0.0012 15 FE1 2pz 0.0250 0.0038 -0.0241 -0.0574 -0.0297 0.0081 0.1430 0.0317 -0.0512 -0.0271 16 FE1 2pz -0.0239 0.0303 0.0003 0.0240 0.0134 -0.0013 -0.0223 0.0049 -0.0128 -0.0026 17 FE1 3d0 -0.0213 0.0245 0.8079 -0.0332 -0.0250 -0.0043 -0.1642 -0.0445 0.0693 0.0690 18 FE1 3d0 -0.0180 0.0089 0.3192 -0.0125 -0.0096 -0.0026 -0.0710 -0.0195 0.0360 0.0273 19 FE1 3d0 -0.1204 0.0234 0.0515 0.0399 0.0062 -0.0006 -0.1393 -0.0192 0.0237 0.0201 20 FE1 3d1+ 0.0015 0.0018 -0.0625 -0.0247 0.0123 -0.0477 0.0136 -0.0182 -0.0114 0.5318 21 FE1 3d1+ -0.0002 0.0042 -0.0269 -0.0177 0.0091 -0.0231 0.0070 -0.0195 -0.0059 0.1704 22 FE1 3d1+ 0.0163 0.0819 0.0008 -0.0087 -0.0073 -0.0313 0.0196 -0.0428 0.0027 -0.0557 23 FE1 3d2+ -0.0006 -0.0008 0.0049 -0.0131 0.0185 0.0440 -0.0077 0.0232 -0.0002 -0.1372 24 FE1 3d2+ -0.0009 -0.0056 0.0033 -0.0127 0.0143 0.0261 -0.0068 0.0159 -0.0009 -0.0379 25 FE1 3d2+ 0.0137 0.0877 -0.0040 0.0245 -0.0163 0.0106 0.0107 0.0177 0.0062 0.0237 26 FE1 4f0 0.0008 0.0000 -0.0008 0.0006 0.0005 -0.0001 -0.0012 -0.0004 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0003 -0.0006 0.0000 0.0001 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0020 0.0002 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0007 -0.0001 -0.0012 -0.0004 0.0003 0.0001 30 FE2 1s 0.0720 -0.0039 -0.0192 -0.0062 -0.0251 0.0068 -0.0603 -0.0117 0.0026 0.0025 31 FE2 1s 0.1371 -0.0082 -0.0411 -0.0134 -0.0535 0.0143 -0.1263 -0.0249 0.0046 0.0051 32 FE2 1s 0.1326 -0.0019 -0.0210 -0.0051 -0.0334 0.0099 -0.0994 -0.0211 0.0096 0.0045 33 FE2 1s -0.0152 -0.0173 0.0471 -0.0318 0.0500 -0.0186 0.3445 0.0763 -0.0617 -0.0287 34 FE2 1s -0.0823 0.1259 -0.0087 0.1680 0.1005 -0.0124 -0.4088 -0.0687 0.0128 0.0020 35 FE2 1s 0.0025 0.0077 -0.0024 0.0044 -0.0021 -0.0013 0.0208 0.0093 -0.0049 -0.0005 36 FE2 2px 0.0011 0.0500 -0.0014 -0.0067 0.0052 -0.0031 -0.0058 0.0153 -0.0002 -0.0001 37 FE2 2px 0.0075 0.3374 -0.0095 -0.0465 0.0359 -0.0212 -0.0404 0.1068 -0.0018 -0.0004 38 FE2 2px 0.0049 0.1833 -0.0049 -0.0155 0.0110 -0.0110 -0.0153 0.0387 0.0008 0.0005 39 FE2 2px -0.0004 -0.0707 0.0063 0.0302 -0.0354 -0.0116 0.0446 -0.1180 0.0082 -0.0162 40 FE2 2px -0.0152 -0.2339 0.0092 -0.0143 0.0192 0.0292 -0.0010 -0.0016 -0.0068 -0.0038 41 FE2 2pz -0.0484 0.0028 -0.0124 -0.0038 -0.0097 0.0021 -0.0143 -0.0022 -0.0003 -0.0002 42 FE2 2pz -0.3265 0.0186 -0.0849 -0.0261 -0.0675 0.0145 -0.0991 -0.0157 -0.0025 -0.0015 43 FE2 2pz -0.1902 0.0091 -0.0364 -0.0083 -0.0267 0.0057 -0.0501 -0.0093 0.0061 0.0025 44 FE2 2pz 0.2507 0.0060 0.0227 -0.0253 0.0308 -0.0069 0.1903 0.0374 -0.0555 -0.0268 45 FE2 2pz 0.1280 0.0222 -0.0005 0.0310 0.0097 -0.0053 -0.0253 0.0013 -0.0044 -0.0028 46 FE2 3d0 -0.0042 0.0053 0.0363 0.0580 0.0389 -0.0062 -0.0701 -0.0175 -0.7563 -0.3620 47 FE2 3d0 -0.0044 0.0029 0.0112 0.0199 0.0191 -0.0042 -0.0190 -0.0047 -0.2129 -0.0937 48 FE2 3d0 0.0727 -0.0384 0.0067 -0.0468 0.0116 0.0103 0.0370 -0.0102 -0.0198 -0.0107 49 FE2 3d1+ 0.0037 0.1109 -0.0010 0.0663 -0.0487 0.0230 0.0385 -0.1330 -0.2752 0.2704 50 FE2 3d1+ 0.0023 0.1020 -0.0025 0.0373 -0.0329 0.0066 0.0252 -0.0725 -0.0728 0.0702 51 FE2 3d1+ 0.0238 0.2029 -0.0038 0.0245 -0.0339 -0.0277 0.0282 -0.0289 0.0112 -0.0226 52 FE2 3d2+ 0.0037 0.0691 -0.0089 -0.0386 0.0071 0.0121 0.0377 -0.1295 0.3677 -0.5434 53 FE2 3d2+ 0.0049 0.0655 -0.0042 -0.0207 0.0076 0.0050 0.0156 -0.0722 0.0966 -0.1313 54 FE2 3d2+ -0.0217 0.0227 -0.0001 0.0101 -0.0040 0.0049 -0.0043 -0.0420 0.0006 0.0357 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 -0.0026 -0.0004 0.0009 0.0003 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0018 0.0000 -0.0007 0.0002 -0.0003 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0007 0.0009 0.0012 0.0009 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0003 0.0001 0.0000 0.0023 0.0004 -0.0003 -0.0002 59 H1 1s 0.0239 -0.0109 -0.0056 -0.1176 -0.0894 -0.1509 -0.0744 0.0570 -0.0143 -0.0163 60 H1 1s -0.0311 -0.0639 0.0001 -0.0513 -0.0322 -0.0563 -0.0402 0.0176 -0.0083 -0.0274 61 H23 1s 0.0454 0.0001 0.0009 -0.0795 -0.2127 0.2077 -0.0680 -0.0704 -0.0165 0.0061 62 H23 1s -0.0538 0.0611 -0.0015 -0.0288 -0.0950 0.0831 -0.0358 -0.0277 -0.0008 0.0259 63 O1 1s -0.1023 0.0470 0.0136 0.0136 -0.0122 -0.0491 -0.0159 0.0199 -0.0058 -0.0305 64 O1 1s 0.1173 -0.1086 -0.0358 -0.0325 0.0489 0.1044 0.0222 -0.0339 0.0070 0.0531 65 O1 2px 0.0046 -0.0076 -0.0243 -0.2430 -0.1874 -0.3205 -0.1610 0.1252 -0.0267 -0.0371 66 O1 2px 0.0182 0.0293 -0.0044 -0.1927 -0.1503 -0.2699 -0.1366 0.1039 -0.0273 -0.0431 67 O1 2px 0.0331 0.0844 0.0197 -0.0213 -0.0158 -0.0597 -0.0105 0.0229 -0.0015 -0.0019 68 O1 2pz 0.0215 0.0185 -0.0365 0.1189 0.1336 0.1824 -0.3689 0.3236 0.0591 0.0216 69 O1 2pz 0.0196 0.0423 -0.0279 0.1016 0.1045 0.1455 -0.2920 0.2625 0.0529 0.0234 70 O1 2pz -0.1301 -0.1128 0.0137 0.0761 0.0592 0.0437 -0.1981 0.0148 0.0240 0.0401 71 O1 3d0 -0.0016 -0.0003 -0.0010 0.0044 0.0039 0.0074 0.0064 -0.0055 0.0008 0.0007 72 O1 3d1+ -0.0013 -0.0029 0.0012 0.0012 0.0012 0.0026 0.0020 -0.0009 0.0003 0.0021 73 O1 3d2+ 0.0038 -0.0025 0.0009 -0.0086 -0.0048 -0.0097 -0.0043 0.0030 -0.0013 -0.0017 74 O23 1s -0.2089 -0.0209 0.0123 -0.0004 0.0128 0.0495 -0.0076 -0.0206 -0.0059 0.0255 75 O23 1s 0.2406 0.0758 -0.0515 0.0353 -0.0194 -0.1057 0.0209 0.0358 0.0210 -0.0422 76 O23 2px -0.0027 -0.0228 0.0386 0.6032 -0.1870 -0.3988 0.1305 0.2224 0.0771 -0.0592 77 O23 2px -0.0136 0.0124 0.0173 0.4956 -0.1636 -0.3376 0.1062 0.1875 0.0751 -0.0517 78 O23 2px -0.0183 0.1952 -0.0160 0.1179 -0.0838 -0.0829 0.0253 0.0450 0.0256 0.0396 79 O23 2py -0.0015 0.0198 0.0070 -0.1616 0.6203 -0.2780 0.0886 0.0457 -0.0104 0.0143 80 O23 2py -0.0212 0.0400 -0.0169 -0.1389 0.4965 -0.2278 0.0828 0.0382 -0.0044 0.0043 81 O23 2py -0.0299 -0.0084 -0.0352 -0.0513 0.0657 -0.0319 -0.0020 0.0044 -0.0001 -0.0236 82 O23 2pz 0.0277 -0.0305 -0.0809 0.2098 0.0931 -0.2048 -0.4668 -0.5449 0.0804 0.0355 83 O23 2pz 0.0243 -0.0536 -0.0561 0.1710 0.0814 -0.1676 -0.3740 -0.4391 0.0680 0.0257 84 O23 2pz -0.2054 0.2213 0.0024 0.1458 0.0765 -0.0674 -0.3470 -0.1193 0.0504 -0.0095 85 O23 3d2- 0.0067 0.0010 0.0024 -0.0047 -0.0102 0.0127 -0.0031 -0.0045 -0.0016 0.0009 86 O23 3d1- 0.0015 -0.0032 -0.0016 0.0012 -0.0030 0.0023 -0.0016 -0.0004 -0.0012 0.0016 87 O23 3d0 -0.0028 0.0008 -0.0021 0.0026 0.0088 -0.0094 0.0066 0.0077 0.0003 -0.0004 88 O23 3d1+ 0.0015 -0.0005 -0.0012 -0.0027 0.0013 0.0022 -0.0020 -0.0020 -0.0003 -0.0001 89 O23 3d2+ -0.0039 -0.0009 -0.0013 0.0012 0.0079 -0.0039 0.0022 0.0008 0.0001 0.0000 90 N12 1s -0.0326 0.0076 -0.0043 -0.0104 -0.0034 -0.0020 0.0106 -0.0021 -0.0038 -0.0064 91 N12 2px 0.0760 -0.0161 0.0042 0.0253 0.0109 0.0072 -0.0262 0.0084 0.0087 0.0221 92 N12 2px 0.0515 -0.0415 0.0181 0.0319 0.0118 -0.0036 -0.0445 0.0025 0.0087 0.0460 93 N12 2py 0.1317 -0.0289 0.0091 0.0460 0.0157 0.0061 -0.0439 0.0069 0.0153 0.0322 94 N12 2py 0.0972 0.0008 0.0261 0.0543 0.0190 0.0111 -0.0637 0.0099 0.0180 0.0543 95 N12 2pz 0.1054 -0.0225 0.0262 0.0318 0.0118 0.0063 -0.0373 0.0051 0.0131 0.0295 96 N12 2pz 0.1462 -0.0436 0.0003 0.0530 0.0306 0.0063 -0.0526 0.0085 0.0171 0.0503 97 N3 1s -0.0172 -0.0032 -0.0010 0.0027 -0.0060 0.0033 0.0052 0.0077 -0.0008 0.0051 98 N3 2px -0.0461 -0.0069 0.0071 0.0068 -0.0174 0.0083 0.0119 0.0198 -0.0010 0.0113 99 N3 2px -0.0161 -0.0104 -0.0051 0.0050 -0.0198 0.0086 0.0259 0.0244 -0.0007 0.0364 100 N3 2pz 0.0868 0.0149 0.0043 -0.0132 0.0324 -0.0169 -0.0279 -0.0398 0.0042 -0.0362 101 N3 2pz 0.1182 0.0319 -0.0064 -0.0136 0.0462 -0.0238 -0.0321 -0.0575 0.0060 -0.0672 102 N45 1s -0.0874 -0.0687 0.0000 -0.0017 0.0081 0.0038 -0.0165 0.0011 0.0023 0.0007 103 N45 2px 0.2157 0.1687 0.0013 0.0017 -0.0172 -0.0110 0.0431 -0.0070 -0.0007 -0.0039 104 N45 2px 0.1994 0.2990 -0.0009 0.0061 -0.0244 -0.0202 0.0424 0.0219 -0.0030 -0.0056 105 N45 2py 0.3732 0.3065 0.0017 0.0071 -0.0318 -0.0162 0.0723 0.0021 -0.0089 0.0032 106 N45 2py 0.2944 0.2502 0.0042 -0.0050 -0.0198 -0.0140 0.0654 -0.0159 -0.0088 0.0065 107 N45 2pz -0.3002 -0.2524 -0.0010 -0.0040 0.0226 0.0127 -0.0514 0.0021 0.0116 0.0038 108 N45 2pz -0.3702 -0.2872 -0.0034 -0.0141 0.0517 0.0296 -0.1417 -0.0263 0.0025 -0.0006 109 N6 1s -0.0385 0.0719 -0.0033 0.0065 -0.0046 -0.0043 -0.0059 -0.0061 0.0040 0.0016 110 N6 2px -0.1891 0.3620 -0.0175 0.0306 -0.0225 -0.0208 -0.0327 -0.0265 0.0167 0.0099 111 N6 2px -0.1544 0.4079 -0.0199 0.0337 -0.0246 -0.0266 -0.0384 -0.0203 0.0231 0.0152 112 N6 2pz -0.1302 0.2597 -0.0125 0.0179 -0.0140 -0.0134 -0.0196 -0.0165 0.0169 0.0070 113 N6 2pz -0.1532 0.2838 -0.0135 0.0270 -0.0169 -0.0208 -0.0505 -0.0267 0.0149 0.0036 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9915 0.1586 0.0241 0.0215 0.0209 0.0189 0.0177 0.0171 0.0128 1 FE1 1s -0.0004 -0.0021 -0.0001 0.0257 -0.1094 0.0174 -0.0013 -0.0244 -0.0098 0.0662 2 FE1 1s -0.0007 -0.0049 -0.0005 0.0690 -0.2915 0.0462 -0.0046 -0.0560 -0.0235 0.2014 3 FE1 1s -0.0012 -0.0041 0.0004 0.0240 -0.0864 0.0144 0.0034 -0.0530 -0.0184 -0.0230 4 FE1 1s 0.0067 0.0096 -0.0100 -0.1731 0.6366 -0.0719 -0.0087 0.2579 0.0929 -0.3351 5 FE1 1s -0.0156 0.0382 0.0652 1.0800 -0.9190 0.0636 -0.0116 -0.3539 0.0242 -0.1336 6 FE1 1s -0.0033 0.0091 0.0030 0.0152 -0.0320 -0.0037 -0.0028 -0.0046 0.0088 -0.0046 7 FE1 2px -0.0001 0.0017 -0.0001 -0.0006 -0.0017 -0.0093 -0.0082 -0.0024 0.0166 0.0001 8 FE1 2px -0.0007 0.0122 -0.0006 -0.0052 -0.0135 -0.0753 -0.0674 -0.0200 0.1371 0.0000 9 FE1 2px 0.0023 -0.0026 -0.0013 0.0025 0.0050 0.0242 0.0043 0.0054 -0.0335 0.0008 10 FE1 2px 0.0027 -0.0287 0.0340 0.0004 0.0098 0.0407 0.1867 0.0645 -0.3538 0.0045 11 FE1 2px -0.0160 0.0311 -0.0132 -0.0125 -0.0089 -0.0568 -0.0122 0.0000 -0.0007 -0.0015 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0038 0.0138 -0.0021 0.0005 0.0057 0.0012 -0.0074 13 FE1 2pz 0.0002 -0.0031 -0.0004 0.0304 0.1135 -0.0174 0.0039 0.0468 0.0100 -0.0640 14 FE1 2pz 0.0001 0.0001 0.0006 -0.0167 -0.0017 -0.0003 -0.0011 -0.0110 0.0005 0.0274 15 FE1 2pz -0.0012 -0.0044 0.0028 0.0771 -0.1967 0.0053 0.0097 -0.1250 -0.0480 0.0488 16 FE1 2pz 0.0086 -0.0194 -0.0144 -0.1906 0.1630 -0.0105 0.0059 0.0787 -0.0125 0.0663 17 FE1 3d0 -0.0098 -0.0310 0.0089 -0.1551 -0.0819 0.0117 0.0300 -0.4049 -0.0977 -0.3684 18 FE1 3d0 -0.0045 -0.0037 0.0016 0.1301 0.0780 -0.0087 -0.0408 0.5198 0.1322 0.5782 19 FE1 3d0 0.0084 -0.0184 -0.0120 -0.1760 0.1237 0.0164 -0.0043 0.1959 0.0125 0.1266 20 FE1 3d1+ -0.2031 -0.6710 -0.0049 0.0045 0.0230 0.0619 -0.0425 0.0243 -0.0123 0.0283 21 FE1 3d1+ -0.0698 -0.2096 -0.0027 -0.0079 -0.0147 -0.0265 0.0645 -0.0342 -0.0006 -0.0488 22 FE1 3d1+ -0.0366 0.0821 -0.0443 0.0205 -0.0052 -0.0040 -0.1072 -0.0377 0.1743 -0.0067 23 FE1 3d2+ -0.8554 0.1745 -0.0042 0.0005 0.0140 0.0784 -0.0184 -0.0156 0.0425 -0.0043 24 FE1 3d2+ -0.2587 0.0473 0.0027 -0.0023 -0.0101 -0.0595 -0.0070 0.0132 -0.0191 0.0108 25 FE1 3d2+ 0.0097 -0.0304 -0.0414 0.0195 0.0050 0.0361 0.0355 -0.0098 -0.0541 -0.0328 26 FE1 4f0 0.0000 0.0003 0.0001 -0.0065 -0.0083 0.0013 -0.0006 -0.0040 -0.0001 0.0044 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0006 0.0021 -0.0021 -0.0008 0.0062 0.0004 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0010 0.0050 -0.0002 -0.0003 -0.0006 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 0.0000 0.0001 -0.0001 0.0005 0.0001 -0.0020 30 FE2 1s 0.0000 0.0020 -0.0029 -0.1373 -0.0246 0.0097 -0.0028 -0.0052 -0.0067 0.0699 31 FE2 1s -0.0001 0.0041 -0.0070 -0.3750 -0.0645 0.0278 -0.0074 -0.0169 -0.0211 0.1999 32 FE2 1s 0.0000 0.0030 -0.0026 -0.1024 -0.0233 0.0026 -0.0037 0.0117 0.0073 0.0413 33 FE2 1s -0.0030 -0.0107 0.0253 1.2080 0.1227 -0.0701 0.0286 -0.0758 0.0063 -0.7039 34 FE2 1s 0.0164 -0.0433 -0.0683 -1.3446 0.8146 -0.0504 0.0104 0.3391 -0.0414 0.3789 35 FE2 1s 0.0024 -0.0059 -0.0039 -0.0055 0.0259 0.0098 0.0013 -0.0050 -0.0095 -0.0095 36 FE2 2px 0.0006 0.0002 0.0012 0.0002 -0.0020 -0.0148 0.0057 0.0054 -0.0215 -0.0004 37 FE2 2px 0.0043 0.0014 0.0085 0.0021 -0.0159 -0.1198 0.0460 0.0447 -0.1772 -0.0028 38 FE2 2px 0.0018 -0.0003 -0.0096 -0.0008 0.0054 0.0365 -0.0195 -0.0135 0.0518 0.0012 39 FE2 2px -0.0228 0.0247 -0.0199 0.0043 0.0258 0.2643 -0.1049 -0.1200 0.5046 0.0100 40 FE2 2px 0.0043 -0.0109 0.0780 -0.0030 -0.0059 -0.0413 0.0199 0.0129 -0.0079 0.0085 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0090 -0.0123 0.0026 0.0002 -0.0116 -0.0038 -0.0082 42 FE2 2pz 0.0002 -0.0006 -0.0004 -0.0743 -0.0993 0.0212 0.0012 -0.0945 -0.0304 -0.0671 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0123 0.0242 -0.0043 -0.0025 0.0478 0.0152 0.0611 44 FE2 2pz 0.0002 -0.0107 -0.0002 0.3223 0.1906 -0.0723 0.0142 0.0786 0.0187 -0.0684 45 FE2 2pz 0.0027 -0.0090 -0.0134 -0.1954 0.1702 0.0110 0.0014 0.0286 -0.0201 0.0168 46 FE2 3d0 0.0016 -0.2805 -0.0737 0.0517 -0.1460 0.0033 0.0085 -0.2052 -0.0110 -0.0862 47 FE2 3d0 0.0005 -0.0719 -0.0189 -0.0426 0.1515 0.0198 -0.0089 0.2378 -0.0068 0.0876 48 FE2 3d0 0.0003 0.0122 0.0302 0.0751 0.0212 -0.1007 0.0018 0.0745 0.0351 0.0152 49 FE2 3d1+ -0.0104 0.2137 0.7691 -0.0020 -0.0282 -0.0901 0.0110 -0.0222 -0.0312 -0.0196 50 FE2 3d1+ -0.0064 0.0551 0.1633 -0.0043 0.0392 0.0684 -0.0065 0.0580 -0.0006 0.0381 51 FE2 3d1+ -0.0175 0.0289 -0.1076 0.0296 0.0104 0.1527 -0.0518 -0.0527 0.1698 -0.0093 52 FE2 3d2+ -0.0052 -0.4336 0.4235 0.0035 0.0336 0.0848 0.0147 0.0580 -0.1211 0.0239 53 FE2 3d2+ -0.0033 -0.0975 0.0852 0.0009 -0.0487 -0.0956 -0.0051 -0.0830 0.1047 -0.0448 54 FE2 3d2+ 0.0106 -0.0153 -0.0356 -0.0340 0.0059 -0.0101 -0.0178 -0.0222 0.1508 0.0154 55 FE2 4f0 0.0000 0.0002 0.0000 0.0000 0.0062 -0.0005 0.0001 0.0067 0.0018 0.0080 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0002 0.0016 0.0010 0.0012 0.0023 -0.0060 0.0017 57 FE2 4f2+ 0.0001 0.0005 -0.0009 -0.0003 0.0000 -0.0042 -0.0009 0.0010 0.0020 0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0016 -0.0017 0.0015 -0.0010 -0.0002 0.0022 -0.0018 59 H1 1s -0.0025 0.0150 0.0270 -0.0021 -0.0484 0.0054 -0.3265 0.2130 -0.0894 -0.1385 60 H1 1s -0.0101 0.0272 0.0362 -0.0836 -0.1344 -0.0216 -0.3878 0.1652 -0.1269 -0.0780 61 H23 1s 0.0021 -0.0251 -0.0296 -0.0269 -0.1290 0.0534 0.2798 0.4175 0.2070 -0.2751 62 H23 1s 0.0102 -0.0294 -0.0376 -0.1681 -0.3108 0.1308 0.3443 0.3091 0.1982 -0.1539 63 O1 1s -0.0153 0.0288 0.0592 0.1109 0.1538 0.0849 -0.2016 0.1643 -0.0349 -0.3616 64 O1 1s 0.0293 -0.0433 -0.0497 -0.0509 -0.0276 -0.0754 0.1536 -0.0909 -0.0242 -0.0765 65 O1 2px -0.0115 0.0306 0.0917 0.1850 0.4006 0.0952 0.6390 -0.2205 0.2149 0.1631 66 O1 2px -0.0134 0.0368 0.0630 0.0221 -0.0338 -0.0341 -0.1348 0.0849 -0.0135 -0.0517 67 O1 2px 0.0023 0.0053 -0.0121 0.0724 0.0328 -0.0185 -0.0143 0.0589 0.0105 -0.0224 68 O1 2pz 0.0387 -0.0518 0.1541 0.3629 -0.2307 0.0767 -0.2592 -0.1522 0.6160 0.0596 69 O1 2pz 0.0376 -0.0517 0.0786 -0.0976 0.1181 -0.0134 0.1617 0.0806 -0.3404 -0.0499 70 O1 2pz 0.0248 -0.0527 0.0394 -0.3829 0.2539 -0.0158 0.1055 0.1452 -0.1320 0.0724 71 O1 3d0 -0.0012 -0.0010 -0.0011 -0.0048 -0.0186 -0.0053 0.0225 -0.0471 0.0130 -0.0241 72 O1 3d1+ 0.0011 -0.0027 0.0058 0.0085 0.0006 0.0010 0.0048 0.0065 -0.0068 0.0051 73 O1 3d2+ -0.0003 0.0017 0.0051 0.0123 0.0196 -0.0035 -0.0417 0.0559 -0.0066 -0.0176 74 O23 1s 0.0158 -0.0340 -0.0597 0.2153 0.2358 -0.1419 0.1937 0.3588 0.1718 -0.7426 75 O23 1s -0.0311 0.0547 0.0486 -0.0742 0.0045 0.0560 -0.1284 -0.2106 -0.0376 -0.1389 76 O23 2px -0.0759 -0.0512 0.0321 -0.2524 -0.5657 -0.8031 0.4003 0.2496 0.2977 -0.1198 77 O23 2px -0.0751 -0.0405 0.0181 0.0066 0.1284 0.5610 -0.1580 -0.1149 -0.1422 0.0227 78 O23 2px 0.0051 -0.0372 -0.0827 -0.0141 0.0077 0.3320 -0.0695 -0.0910 -0.0477 -0.0016 79 O23 2py 0.0304 0.0871 0.0932 -0.3296 -0.5760 0.8706 0.4030 0.3481 0.1477 -0.2464 80 O23 2py 0.0251 0.0940 0.0598 -0.0302 -0.0176 -0.3880 -0.0351 -0.1139 0.0220 0.1068 81 O23 2py -0.0060 0.0402 0.0237 -0.1003 -0.0981 -0.1530 0.0227 -0.0815 -0.0044 0.0528 82 O23 2pz -0.0421 0.0861 -0.1352 0.7914 -0.4648 -0.0014 0.2561 0.0832 -0.6123 0.1059 83 O23 2pz -0.0423 0.0785 -0.0667 -0.2413 0.2284 -0.0138 -0.1555 -0.0324 0.3483 -0.0652 84 O23 2pz -0.0172 0.0242 -0.0962 -0.7390 0.5163 -0.0114 -0.1053 0.1752 0.1208 0.0899 85 O23 3d2- 0.0014 -0.0013 -0.0043 0.0210 0.0318 0.0062 0.0370 0.0962 0.0394 -0.0309 86 O23 3d1- -0.0003 -0.0026 0.0048 -0.0147 0.0006 0.0124 0.0025 -0.0056 -0.0045 -0.0101 87 O23 3d0 0.0012 0.0017 0.0017 -0.0054 -0.0272 0.0066 -0.0168 -0.0784 -0.0385 -0.0385 88 O23 3d1+ 0.0025 -0.0011 0.0023 -0.0107 -0.0036 -0.0112 0.0092 -0.0051 -0.0177 -0.0092 89 O23 3d2+ 0.0020 0.0027 0.0035 -0.0125 -0.0109 0.0186 -0.0068 -0.0502 -0.0147 0.0276 90 N12 1s -0.0032 0.0076 -0.0016 0.0153 -0.0333 -0.0056 -0.0024 -0.0081 0.0091 0.0300 91 N12 2px 0.0034 -0.0273 0.0035 -0.0347 0.0746 0.0072 0.0179 0.0137 -0.0364 -0.0746 92 N12 2px 0.0336 -0.0607 0.0149 -0.0559 0.0722 0.0028 0.0078 0.0384 -0.0089 0.0011 93 N12 2py 0.0251 -0.0389 0.0048 -0.0608 0.1316 0.0205 0.0117 0.0205 -0.0312 -0.1248 94 N12 2py 0.0266 -0.0692 -0.0091 -0.0725 0.1157 0.0162 0.0440 0.0567 -0.0398 -0.0152 95 N12 2pz 0.0125 -0.0340 0.0039 -0.0354 0.1015 0.0076 0.0082 0.0595 -0.0155 -0.0517 96 N12 2pz 0.0276 -0.0578 0.0125 -0.0696 0.1284 0.0105 0.0439 0.0008 -0.0527 -0.0726 97 N3 1s 0.0042 -0.0101 0.0009 0.0087 -0.0134 0.0149 0.0024 -0.0002 -0.0151 0.0190 98 N3 2px 0.0143 -0.0230 0.0021 0.0223 -0.0291 0.0359 0.0035 0.0160 -0.0316 0.0608 99 N3 2px 0.0256 -0.0545 0.0025 0.0418 -0.0435 0.0258 0.0292 -0.0214 -0.0362 -0.0052 100 N3 2pz -0.0292 0.0640 -0.0042 -0.0390 0.0682 -0.0688 -0.0199 0.0085 0.0763 -0.0806 101 N3 2pz -0.0523 0.1077 -0.0124 -0.0478 0.0689 -0.0717 -0.0552 -0.0236 0.0866 -0.0438 102 N45 1s 0.0008 0.0000 0.0228 -0.0509 0.0067 -0.0166 0.0054 0.0162 -0.0152 0.0524 103 N45 2px -0.0021 -0.0002 -0.0616 0.1125 -0.0124 0.0286 -0.0171 -0.0406 0.0590 -0.1076 104 N45 2px -0.0060 0.0157 -0.1056 0.1011 -0.0096 0.0395 -0.0026 -0.0061 -0.0292 -0.0338 105 N45 2py -0.0022 0.0035 -0.1064 0.1973 -0.0156 0.0603 -0.0150 -0.0507 0.0495 -0.1823 106 N45 2py 0.0000 -0.0008 -0.0968 0.1339 -0.0180 0.0014 -0.0170 -0.0271 0.0915 -0.0458 107 N45 2pz 0.0012 0.0014 0.0889 -0.1440 0.0064 -0.0360 0.0131 0.0291 -0.0472 0.1425 108 N45 2pz 0.0062 -0.0056 0.1201 -0.2732 0.0611 -0.1341 0.0222 0.1075 -0.0396 0.1183 109 N6 1s -0.0010 0.0017 -0.0233 -0.0246 0.0066 0.0166 -0.0077 0.0002 0.0190 0.0254 110 N6 2px -0.0034 0.0090 -0.1237 -0.1103 0.0242 0.0723 -0.0316 -0.0008 0.0814 0.1028 111 N6 2px -0.0032 0.0095 -0.1579 -0.0930 0.0197 0.0523 -0.0196 -0.0129 0.0572 0.0304 112 N6 2pz -0.0015 0.0061 -0.0882 -0.0690 0.0086 0.0385 -0.0183 -0.0096 0.0539 0.0680 113 N6 2pz -0.0038 0.0136 -0.1091 -0.1115 0.0381 0.0521 -0.0238 0.0166 0.0654 0.0502 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0578 -0.0722 -0.0479 -0.0361 -0.0247 0.0307 0.1456 0.0015 0.0291 0.0040 2 FE1 1s -0.1570 -0.2299 -0.1477 -0.1221 -0.0857 0.1121 0.5013 0.0156 0.1197 0.0178 3 FE1 1s -0.0687 0.0356 0.0044 0.0410 0.0349 -0.0629 -0.1549 -0.0468 -0.1091 -0.0204 4 FE1 1s 0.6125 0.7249 0.5012 0.2069 0.1810 -0.1750 -1.4704 0.1925 -0.0058 0.0155 5 FE1 1s -0.9535 -0.0624 -0.3458 -0.4904 -0.4396 0.8431 -1.8231 0.9079 1.1593 0.1630 6 FE1 1s -0.0402 0.0642 0.0091 -0.0417 -0.0306 0.0502 -0.1969 0.0812 0.0970 0.0116 7 FE1 2px -0.0111 -0.0148 0.0314 0.0167 0.0150 0.0303 0.0051 0.0361 -0.0310 0.0244 8 FE1 2px -0.0972 -0.1310 0.2797 0.1545 0.1397 0.2877 0.0482 0.3423 -0.3040 0.2379 9 FE1 2px 0.0547 0.0810 -0.1668 -0.1140 -0.1028 -0.2293 -0.0429 -0.3107 0.2968 -0.2399 10 FE1 2px 0.1297 0.1427 -0.3026 -0.3029 -0.3233 -0.4907 -0.0507 -0.5135 0.3701 -0.1053 11 FE1 2px -0.0129 0.0266 -0.0521 0.0712 -0.1372 0.0777 -0.0249 -0.1864 0.0418 -0.0979 12 FE1 2pz -0.0228 -0.0382 -0.0255 -0.0203 -0.0131 0.0176 -0.0353 0.0228 0.0332 0.0050 13 FE1 2pz -0.1975 -0.3377 -0.2258 -0.1877 -0.1222 0.1674 -0.3345 0.2206 0.3318 0.0507 14 FE1 2pz 0.1557 0.2361 0.1643 0.1417 0.0916 -0.1282 0.3004 -0.1774 -0.2847 -0.0425 15 FE1 2pz 0.0483 0.2214 0.1361 0.2827 0.1978 -0.3513 1.1390 -0.5705 -0.6381 -0.1327 16 FE1 2pz 0.2047 -0.1527 0.0025 0.1596 0.1065 -0.2063 0.5232 -0.2671 -0.3367 -0.0486 17 FE1 3d0 -0.1446 -0.1363 -0.0887 0.0888 0.0230 -0.0593 0.0367 -0.1147 -0.1660 -0.0440 18 FE1 3d0 0.3345 0.2759 0.1897 -0.2004 -0.0807 0.1744 -0.1198 0.3338 0.5025 0.1241 19 FE1 3d0 0.0843 -0.0427 -0.0002 -0.1499 -0.0019 -0.0742 -0.2305 0.1271 0.1466 0.0620 20 FE1 3d1+ 0.0197 0.0713 -0.0714 0.2968 -0.3716 0.2427 -0.0060 0.0622 -0.1138 -0.0941 21 FE1 3d1+ -0.0240 -0.1108 0.1010 -0.5390 0.6819 -0.5683 0.0304 -0.0212 0.2269 0.2553 22 FE1 3d1+ -0.0040 0.0171 0.0627 0.1496 0.1247 0.2887 -0.0158 0.0639 -0.0946 -0.0209 23 FE1 3d2+ -0.0296 -0.0819 0.1605 -0.0492 -0.2545 -0.3724 0.0158 0.1963 -0.0507 -0.0815 24 FE1 3d2+ 0.0353 0.1138 -0.2130 0.1156 0.3686 0.7537 -0.0412 -0.4292 0.0843 0.1210 25 FE1 3d2+ 0.0372 0.0410 -0.0564 -0.0262 0.0880 0.0634 -0.0264 -0.0995 0.0047 0.0239 26 FE1 4f0 0.0266 0.0267 0.0209 0.0033 -0.0017 0.0062 0.0121 0.0216 0.0490 0.0106 27 FE1 4f1+ -0.0070 -0.0033 -0.0030 0.0140 0.0020 -0.0081 0.0009 0.0046 0.0239 0.0341 28 FE1 4f2+ 0.0008 -0.0013 0.0059 -0.0047 0.0029 0.0049 -0.0016 -0.0082 -0.0043 0.0025 29 FE1 4f3+ 0.0016 0.0038 0.0020 -0.0028 -0.0017 0.0031 0.0061 0.0047 0.0122 0.0018 30 FE2 1s 0.0491 -0.0760 -0.0160 0.0409 0.0217 -0.0180 -0.1364 -0.0011 -0.0014 0.0020 31 FE2 1s 0.1379 -0.2570 -0.0598 0.1433 0.0773 -0.0675 -0.4786 -0.0136 -0.0147 0.0032 32 FE2 1s 0.0524 0.0871 0.0402 -0.0592 -0.0363 0.0428 0.1688 0.0437 0.0464 0.0127 33 FE2 1s -0.6874 0.6989 0.1229 -0.2355 -0.1184 0.0807 1.3283 -0.1826 -0.1882 -0.0970 34 FE2 1s 1.0261 -0.5627 0.0827 0.5341 0.4249 -0.8012 1.8383 -0.9205 -1.0807 -0.1192 35 FE2 1s 0.0306 0.0137 0.0252 0.0398 0.0338 -0.0504 0.1934 -0.0812 -0.1050 -0.0159 36 FE2 2px -0.0045 -0.0131 0.0325 -0.0032 -0.0277 0.0070 -0.0061 -0.0462 0.0155 0.0222 37 FE2 2px -0.0378 -0.1156 0.2860 -0.0295 -0.2538 0.0650 -0.0563 -0.4362 0.1475 0.2193 38 FE2 2px 0.0249 0.0743 -0.1856 0.0176 0.1990 -0.0574 0.0503 0.4026 -0.1531 -0.2052 39 FE2 2px 0.0473 0.1596 -0.4052 0.1335 0.4713 0.0670 0.0658 0.5841 -0.1811 -0.2166 40 FE2 2px -0.0154 0.0356 -0.0768 0.0473 0.0629 -0.0573 0.0296 0.1939 -0.0743 0.0762 41 FE2 2pz -0.0299 0.0383 0.0094 -0.0172 -0.0072 0.0110 -0.0333 0.0191 0.0213 0.0035 42 FE2 2pz -0.2558 0.3349 0.0821 -0.1571 -0.0666 0.1037 -0.3113 0.1857 0.2104 0.0341 43 FE2 2pz 0.1841 -0.2177 -0.0475 0.1141 0.0476 -0.0742 0.2744 -0.1474 -0.1729 -0.0274 44 FE2 2pz 0.1824 -0.4980 -0.1663 0.3302 0.1504 -0.2958 1.1505 -0.5723 -0.6087 -0.1239 45 FE2 2pz 0.2158 -0.0044 0.0845 0.1449 0.1241 -0.2049 0.5365 -0.2644 -0.3174 -0.0445 46 FE2 3d0 0.3707 -0.0249 0.0665 0.0066 -0.0456 0.0759 0.0150 0.1469 0.2765 0.0550 47 FE2 3d0 -0.7313 0.0179 -0.1372 0.0807 0.1390 -0.2210 0.0148 -0.3945 -0.6876 -0.1321 48 FE2 3d0 -0.0670 -0.0544 -0.0847 -0.0214 -0.0925 0.0509 0.4195 -0.0780 -0.0302 -0.0384 49 FE2 3d1+ 0.1245 -0.0254 0.0506 -0.2102 -0.0118 0.1292 -0.0231 0.0793 -0.1016 -0.3294 50 FE2 3d1+ -0.2412 0.0206 -0.0418 0.3613 0.0659 -0.2210 0.0389 -0.1385 0.1491 0.5709 51 FE2 3d1+ 0.0062 0.0350 -0.0445 0.1548 0.1314 0.1286 -0.0064 0.1175 0.0020 0.0095 52 FE2 3d2+ -0.1500 -0.0453 0.0933 0.2341 0.1726 -0.0446 0.0333 0.0098 0.1999 -0.2283 53 FE2 3d2+ 0.2793 0.0551 -0.1041 -0.4458 -0.3054 0.1398 -0.0661 0.0268 -0.4193 0.4411 54 FE2 3d2+ 0.0081 0.0370 -0.1270 -0.1001 0.0229 -0.1049 0.0231 -0.0018 -0.0359 0.0132 55 FE2 4f0 0.0050 0.0021 0.0035 -0.0108 -0.0078 0.0118 -0.0209 0.0203 0.0405 0.0115 56 FE2 4f1+ 0.0038 0.0018 -0.0096 0.0122 -0.0072 -0.0048 0.0072 0.0346 -0.0089 0.0087 57 FE2 4f2+ 0.0040 0.0015 -0.0144 0.0047 0.0089 -0.0136 0.0134 0.0197 -0.0123 0.0098 58 FE2 4f3+ 0.0051 -0.0014 -0.0040 0.0053 0.0093 -0.0051 0.0060 0.0021 -0.0134 -0.0093 59 H1 1s 0.0173 -0.0175 -0.1185 0.0495 -0.0327 -0.0628 0.0312 0.0658 0.0183 0.0355 60 H1 1s 0.0304 -0.0040 -0.0827 0.0420 -0.0077 -0.0174 0.0234 0.0581 0.0157 -0.0242 61 H23 1s 0.0090 -0.1435 0.0254 -0.1016 0.0069 0.0771 0.0190 -0.0776 -0.0783 -0.0664 62 H23 1s 0.0336 -0.1107 0.0369 -0.0324 0.0060 0.0218 0.0038 -0.0471 0.0314 0.0337 63 O1 1s 0.2216 0.1163 -0.6230 0.1150 -0.0381 -0.0731 0.0045 -0.0163 0.0545 0.3365 64 O1 1s 0.0821 0.0254 -0.1583 0.0172 0.0226 -0.0971 0.0263 0.0366 0.0461 0.2845 65 O1 2px 0.0110 0.0438 -0.1978 0.1298 -0.0901 0.0207 -0.0025 0.0078 0.0082 0.1246 66 O1 2px -0.0440 0.0126 0.1843 -0.0616 0.0124 0.1388 -0.0437 -0.1315 -0.0683 -0.1033 67 O1 2px -0.0150 -0.0272 0.2186 -0.0939 0.0053 0.0531 -0.0030 -0.0331 -0.0049 -0.0177 68 O1 2pz -0.0421 -0.0825 0.0496 0.0920 0.0151 -0.1940 -0.1765 -0.3008 -0.0128 0.0511 69 O1 2pz 0.0226 0.0725 -0.0478 -0.1773 0.0589 0.1143 0.3880 0.5327 -0.0279 0.0816 70 O1 2pz 0.1632 0.0011 -0.0411 -0.0777 0.2387 -0.1782 0.4804 0.5039 -0.2874 0.1328 71 O1 3d0 0.0483 0.0571 -0.0310 -0.0795 0.0659 0.0507 -0.0129 -0.0765 -0.0372 -0.0173 72 O1 3d1+ 0.0200 0.0038 -0.0088 -0.0207 0.0926 -0.0593 0.3289 0.2454 -0.1807 0.2352 73 O1 3d2+ -0.0054 -0.0020 -0.0723 0.0567 -0.0503 -0.0152 0.0208 0.0454 -0.0045 0.0660 74 O23 1s 0.1076 -0.5219 0.4894 0.0373 0.0352 0.0551 -0.0132 0.0514 0.1622 -0.2874 75 O23 1s 0.0764 -0.1218 0.1404 0.0935 -0.0208 0.0546 0.0190 0.0032 0.1842 -0.2335 76 O23 2px -0.0432 0.2114 -0.3492 0.2362 -0.0537 -0.2007 0.0366 0.0833 0.1063 -0.0468 77 O23 2px 0.0968 -0.2545 0.3952 -0.3411 0.0834 0.4638 -0.0422 -0.2138 -0.2160 0.1468 78 O23 2px 0.0460 -0.2255 0.3294 -0.2534 0.1442 0.1986 -0.0553 -0.1536 -0.0909 0.1613 79 O23 2py 0.0446 0.0889 0.0446 0.0265 -0.0726 0.1371 0.0159 -0.0394 -0.0391 0.1754 80 O23 2py -0.0406 -0.1020 -0.1283 0.1174 -0.0475 -0.0888 0.0130 -0.0199 0.0485 -0.2250 81 O23 2py -0.0200 -0.1198 -0.0086 0.1212 -0.0312 -0.0179 -0.0220 0.0157 0.0361 -0.1077 82 O23 2pz 0.1151 -0.0797 -0.0722 0.2469 0.1731 -0.0567 -0.3034 0.0477 -0.4177 -0.1213 83 O23 2pz -0.1123 0.1020 0.0597 -0.2949 -0.3185 0.2178 0.6537 -0.2215 0.6743 0.0272 84 O23 2pz 0.2952 0.0130 0.1852 -0.0902 -0.1742 -0.0439 0.7194 -0.6378 0.1805 -0.0892 85 O23 3d2- -0.0272 -0.0453 -0.0335 0.0003 -0.0289 -0.0930 0.0248 0.0089 0.0171 -0.1967 86 O23 3d1- -0.0580 -0.0083 -0.0217 0.0851 0.2610 -0.0264 -0.4746 0.2988 -0.0517 0.2237 87 O23 3d0 0.0102 0.0486 0.1035 0.1577 -0.0558 -0.0648 0.0333 0.0955 0.1448 0.0350 88 O23 3d1+ 0.0180 -0.0010 -0.0096 -0.1008 -0.1998 -0.1405 -0.3160 0.1470 -0.3096 0.0991 89 O23 3d2+ -0.0212 0.0762 -0.0884 0.2457 -0.1047 -0.2051 0.0270 0.1373 0.2233 -0.1130 90 N12 1s -0.0671 -0.1011 -0.0400 -0.0241 -0.0145 0.0415 0.0208 0.0614 0.0409 0.0341 91 N12 2px 0.1317 0.1805 0.0550 0.0133 0.0753 -0.1051 -0.0477 -0.1269 -0.0584 -0.0432 92 N12 2px 0.0224 -0.0325 0.1229 -0.1019 0.0268 -0.2335 0.0608 0.0615 0.0669 0.0758 93 N12 2py 0.2179 0.2972 0.1380 0.0594 0.0331 -0.2027 -0.0793 -0.1730 -0.1302 -0.1069 94 N12 2py 0.0978 0.0464 0.0258 -0.1354 0.1412 -0.2592 0.0800 0.0859 0.0522 0.1115 95 N12 2pz 0.2084 0.2825 0.1250 0.0360 0.0643 -0.1470 -0.0711 -0.1451 -0.0661 -0.0686 96 N12 2pz 0.0793 0.0551 0.0655 -0.1064 0.0399 -0.2319 0.1223 0.0725 0.1007 0.0943 97 N3 1s -0.0127 -0.0275 -0.0417 -0.0421 -0.0282 0.0084 -0.0037 -0.0218 0.0048 -0.0318 98 N3 2px -0.0100 -0.0300 -0.0663 -0.0817 -0.0720 0.0125 -0.0024 -0.0361 0.0063 -0.0652 99 N3 2px -0.0267 -0.0402 0.0052 -0.0998 0.0574 -0.1575 0.0067 0.0988 0.1151 0.0970 100 N3 2pz 0.0604 0.1143 0.1639 0.2223 0.0923 0.0617 -0.0041 0.0833 -0.0462 0.1101 101 N3 2pz 0.0303 0.0764 -0.0030 0.1489 -0.0781 0.3652 0.0155 -0.1379 -0.1523 -0.1845 102 N45 1s 0.0640 -0.1082 -0.0054 0.0459 -0.0125 -0.0264 -0.0043 -0.0547 -0.0175 0.0502 103 N45 2px -0.0953 0.1953 -0.0082 -0.1086 0.0145 0.0630 0.0127 0.1043 0.0184 -0.1244 104 N45 2px -0.0574 0.0044 0.0905 0.0375 -0.0068 0.0918 -0.0100 0.0440 0.0498 0.0000 105 N45 2py -0.2078 0.3253 0.0164 -0.1227 0.0600 0.0829 0.0314 0.1801 0.0820 -0.1961 106 N45 2py -0.0849 0.0913 -0.0548 -0.0923 -0.0278 0.0095 -0.0025 -0.0016 0.0610 -0.0447 107 N45 2pz 0.2054 -0.2847 -0.0010 0.1299 -0.0326 -0.0677 -0.0267 -0.1350 -0.0117 0.1696 108 N45 2pz 0.0458 -0.0572 -0.0371 -0.0672 -0.0886 -0.0257 0.1736 -0.0270 -0.0005 0.0347 109 N6 1s 0.0387 -0.0425 -0.0335 0.0127 0.0407 -0.0036 0.0035 0.0192 -0.0242 -0.0597 110 N6 2px 0.1342 -0.1446 -0.1198 0.0503 0.1640 -0.0091 0.0067 0.0789 -0.0780 -0.2627 111 N6 2px 0.0761 -0.0481 0.0014 0.0132 0.0308 -0.0194 0.0066 -0.0322 0.0355 -0.0165 112 N6 2pz 0.1294 -0.1105 -0.0851 0.0288 0.1043 -0.0031 0.0001 0.0700 -0.0502 -0.1825 113 N6 2pz 0.0434 -0.0278 -0.0169 0.0235 0.0131 0.0489 0.0729 0.0189 0.0443 -0.0283 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0038 0.0033 0.0031 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0015 0.0058 -0.1264 -0.0663 0.0049 0.0067 0.0015 -0.0138 -0.0127 0.0722 2 FE1 1s -0.0094 0.0194 -0.4838 -0.2303 0.0190 0.0343 0.0057 -0.0567 -0.0520 0.2831 3 FE1 1s 0.0197 -0.0005 0.2914 0.0382 -0.0114 -0.0627 -0.0023 0.0466 0.0438 -0.1664 4 FE1 1s -0.0652 -0.1550 1.2591 1.0848 -0.0347 0.7382 -0.1269 -0.3465 -0.2104 -0.4282 5 FE1 1s -0.2995 -0.1617 -0.6978 -1.2151 0.0170 -1.4257 0.3280 -0.8214 -0.0387 1.0302 6 FE1 1s -0.0315 -0.0268 0.0007 0.0424 -0.0021 -0.0314 0.0144 -0.0225 0.0170 0.0885 7 FE1 2px -0.0318 0.0128 0.0020 -0.0019 0.0063 -0.0001 -0.0091 -0.0059 0.0278 -0.0104 8 FE1 2px -0.3184 0.1263 0.0197 -0.0184 0.0571 -0.0006 -0.0988 -0.0649 0.3035 -0.1157 9 FE1 2px 0.3487 -0.1476 -0.0215 0.0259 -0.0789 0.0025 0.1138 0.0777 -0.3715 0.1432 10 FE1 2px 0.1513 0.6017 0.0932 0.0171 -0.1869 0.0714 -0.1238 -0.1322 0.3777 -0.0589 11 FE1 2px -0.1344 -0.1632 -0.0336 -0.0345 0.0508 -0.0542 -0.0393 0.0464 -0.0010 -0.0660 12 FE1 2pz -0.0055 -0.0077 0.0109 -0.0449 -0.0002 0.0156 0.0005 0.0000 -0.0038 -0.0263 13 FE1 2pz -0.0573 -0.0775 0.0974 -0.4731 -0.0024 0.1626 0.0057 -0.0021 -0.0400 -0.2722 14 FE1 2pz 0.0502 0.0815 -0.1417 0.5556 0.0023 -0.2097 -0.0052 0.0021 0.0564 0.3560 15 FE1 2pz 0.0627 -0.0363 0.2004 0.4834 -0.0123 0.4176 -0.0033 -0.0171 -0.0834 -0.4837 16 FE1 2pz 0.0899 0.0597 0.1479 -0.0916 0.0026 0.2970 -0.0493 0.2584 0.0128 -0.2655 17 FE1 3d0 0.0175 -0.0099 0.0623 0.0076 0.0025 -0.0751 0.0053 0.0440 0.0158 0.0012 18 FE1 3d0 -0.0609 0.0197 -0.1352 -0.0142 -0.0118 0.1860 -0.0114 -0.1077 -0.0265 0.0242 19 FE1 3d0 0.1426 0.1824 -0.0366 -0.1720 -0.0045 -0.2342 -0.0688 0.2539 0.1611 0.2329 20 FE1 3d1+ -0.0034 0.0798 0.0048 -0.0005 -0.0314 0.0106 0.0100 0.0110 -0.0813 0.0599 21 FE1 3d1+ 0.0985 -0.1035 0.0181 0.0349 0.1447 -0.0103 -0.0088 -0.0203 0.1743 -0.1437 22 FE1 3d1+ 0.0344 -0.2823 -0.0067 0.0686 -0.0585 -0.0236 0.0010 0.1064 -0.3763 0.0534 23 FE1 3d2+ -0.0514 0.0154 -0.0094 0.0013 -0.0114 0.0050 0.0589 0.0284 -0.1496 0.0943 24 FE1 3d2+ 0.0553 -0.0740 0.0025 -0.0255 -0.0127 -0.0194 -0.1457 -0.0670 0.3606 -0.2226 25 FE1 3d2+ -0.1202 -0.0860 0.0186 0.1095 -0.0471 -0.0064 0.0796 0.0689 -0.2991 0.0870 26 FE1 4f0 -0.0235 -0.0103 -0.0036 0.0903 -0.0085 -0.0163 -0.0068 0.0177 0.0984 0.6754 27 FE1 4f1+ 0.0521 -0.0330 0.0015 -0.0162 0.0563 -0.0099 0.0097 -0.0015 0.0409 -0.0958 28 FE1 4f2+ -0.0296 0.0122 -0.0001 -0.0048 -0.0364 -0.0039 -0.0202 -0.0084 0.0507 -0.0419 29 FE1 4f3+ -0.0065 -0.0081 0.0163 -0.0007 -0.0004 0.0349 -0.0039 -0.0182 -0.0027 0.0685 30 FE2 1s 0.0014 0.0146 -0.0961 0.0169 0.0014 0.0884 0.0079 0.0912 0.0269 -0.0197 31 FE2 1s 0.0074 0.0575 -0.3758 0.0672 0.0066 0.3420 0.0305 0.3507 0.1008 -0.0942 32 FE2 1s -0.0126 -0.0407 0.2499 -0.0405 -0.0081 -0.2049 -0.0168 -0.1748 -0.0351 0.1331 33 FE2 1s -0.0416 -0.1798 0.9789 -0.2333 0.0077 -0.2441 -0.1251 -1.4384 -0.6410 -0.4637 34 FE2 1s 0.3418 0.2998 -0.3491 0.8781 0.0021 1.2770 -0.2077 1.5585 0.3596 -0.8322 35 FE2 1s 0.0284 0.0226 0.0104 0.0143 0.0025 0.0079 -0.0252 -0.0141 -0.0301 -0.0859 36 FE2 2px -0.0158 0.0217 0.0050 0.0019 -0.0055 -0.0038 0.0320 0.0016 -0.0053 -0.0088 37 FE2 2px -0.1576 0.2141 0.0497 0.0182 -0.0704 -0.0393 0.3403 0.0182 -0.0588 -0.0950 38 FE2 2px 0.1833 -0.2409 -0.0560 -0.0217 0.0687 0.0473 -0.4067 -0.0233 0.0708 0.1221 39 FE2 2px -0.2873 0.0156 -0.0130 -0.0156 -0.0126 -0.0985 -0.4029 0.2421 -0.4153 -0.1167 40 FE2 2px -0.0257 0.0353 0.0006 -0.0163 -0.1125 0.0131 0.3514 -0.0824 0.1422 -0.0416 41 FE2 2pz -0.0021 0.0013 -0.0131 0.0151 0.0001 -0.0331 -0.0050 -0.0368 -0.0095 -0.0069 42 FE2 2pz -0.0215 0.0103 -0.1210 0.1526 0.0018 -0.3552 -0.0537 -0.4027 -0.1020 -0.0754 43 FE2 2pz 0.0145 -0.0180 0.1605 -0.1871 -0.0037 0.4194 0.0625 0.4789 0.1261 0.1109 44 FE2 2pz 0.0595 -0.0086 -0.0675 0.1324 0.0062 0.3050 0.0422 0.2858 0.0251 -0.5529 45 FE2 2pz 0.0884 0.0753 -0.0871 0.3317 0.0009 0.1296 -0.0780 0.0470 -0.0361 -0.2459 46 FE2 3d0 -0.0611 -0.0395 0.0724 0.0254 -0.0136 -0.0924 0.0056 0.0520 0.0772 0.0325 47 FE2 3d0 0.1426 0.0867 -0.1519 -0.0745 0.0326 0.2354 -0.0242 -0.1560 -0.1997 -0.1114 48 FE2 3d0 -0.0738 -0.0878 -0.0121 0.0877 -0.0266 -0.1316 0.1880 0.2195 0.1407 -0.1644 49 FE2 3d1+ 0.0964 0.0616 -0.0081 -0.0021 0.0718 -0.0014 -0.0470 0.0498 -0.0604 -0.0617 50 FE2 3d1+ -0.2365 -0.1054 -0.0022 -0.0088 -0.2576 0.0243 0.1983 -0.1481 0.1581 0.1509 51 FE2 3d1+ -0.2682 -0.0021 0.0373 0.0432 0.0819 -0.1255 0.0162 0.1728 -0.3226 -0.1643 52 FE2 3d2+ -0.0545 -0.0123 0.0063 0.0040 0.0382 0.0210 -0.0909 -0.0427 0.0838 0.1036 53 FE2 3d2+ 0.1008 0.0401 -0.0091 -0.0098 -0.1439 -0.0593 0.2798 0.0973 -0.1893 -0.2594 54 FE2 3d2+ -0.0360 0.0418 -0.0417 -0.0395 -0.0522 0.1059 -0.0637 -0.1167 0.2386 0.1799 55 FE2 4f0 -0.0007 0.0005 0.0024 0.0110 0.0095 -0.0278 0.0152 -0.0072 0.0200 0.0291 56 FE2 4f1+ 0.0476 -0.0302 -0.0023 0.0054 0.0390 -0.0139 -0.0014 0.0114 0.0134 -0.0099 57 FE2 4f2+ 0.0240 -0.0332 -0.0020 -0.0051 0.0283 0.0261 -0.0366 0.0122 0.0331 0.0544 58 FE2 4f3+ -0.0051 -0.0038 0.0205 -0.0249 -0.0079 0.0582 -0.0210 -0.0017 -0.0172 -0.0001 59 H1 1s 0.1840 -0.1362 0.1238 0.0366 0.0241 -0.1346 0.0090 0.0524 0.0606 -0.0246 60 H1 1s 0.1021 -0.0875 -0.1144 0.0454 0.0471 0.0055 0.0206 0.0279 0.0275 0.0021 61 H23 1s -0.1876 0.0858 0.2507 0.0417 -0.0321 -0.2323 -0.0031 0.0749 0.0558 0.1019 62 H23 1s -0.1041 0.1188 -0.2209 0.0583 -0.0492 0.0128 -0.0084 0.0195 0.0051 0.1501 63 O1 1s -0.1985 0.3058 -0.2302 0.0961 0.4066 0.2268 0.0303 -0.1609 -0.0990 0.2289 64 O1 1s -0.0560 0.1712 -0.1747 0.0364 0.5183 0.3282 0.0498 -0.1665 -0.1295 0.3684 65 O1 2px 0.1293 -0.0634 0.0153 0.0276 0.1088 -0.0333 0.0273 0.0187 0.0351 0.0382 66 O1 2px -0.3870 0.2302 -0.0854 -0.0640 -0.3181 0.1016 -0.0180 -0.1060 -0.0953 -0.1089 67 O1 2px 0.0270 0.0925 0.2923 -0.1336 0.0284 0.1022 -0.1545 -0.0192 -0.1079 0.0262 68 O1 2pz 0.0198 -0.0348 0.0101 0.0107 0.0113 0.0192 -0.0143 0.0018 0.0371 -0.0458 69 O1 2pz -0.0708 0.0050 -0.0313 -0.0442 -0.0369 -0.0710 0.0890 -0.0102 -0.1604 0.0754 70 O1 2pz 0.0619 0.0972 -0.0341 0.0348 -0.0214 0.2561 -0.1090 0.1782 0.2303 -0.0124 71 O1 3d0 -0.1565 0.0575 0.1192 -0.1955 -0.5722 0.4291 -0.2087 -0.1571 -0.1978 0.2115 72 O1 3d1+ -0.1354 -0.1285 -0.0566 -0.0706 -0.0398 -0.0159 -0.0052 -0.0197 -0.0719 -0.0982 73 O1 3d2+ 0.3923 -0.3347 0.3435 -0.0710 -0.3176 -0.0816 -0.0605 0.0842 0.0831 0.0452 74 O23 1s 0.1256 -0.2644 -0.6346 0.1065 -0.3854 0.3455 -0.0877 -0.2615 -0.1001 0.0758 75 O23 1s -0.0140 -0.1406 -0.4843 -0.0322 -0.5064 0.4782 -0.1203 -0.2362 -0.0636 0.1199 76 O23 2px -0.0250 -0.0153 0.0012 0.0108 0.1606 0.0407 0.0182 -0.0390 -0.0350 0.0165 77 O23 2px 0.0148 -0.0086 0.0498 -0.0215 -0.3455 -0.1073 -0.0113 0.1056 0.1040 0.0373 78 O23 2px 0.1579 0.0692 -0.2805 0.1594 0.1355 0.0078 -0.1753 -0.0130 -0.1428 0.3837 79 O23 2py 0.1605 -0.0641 0.0016 -0.0150 0.0361 0.0518 0.0215 -0.0273 -0.0054 -0.1507 80 O23 2py -0.4700 0.2258 0.1065 -0.0161 -0.1845 -0.1726 -0.0147 0.1079 0.0740 0.4341 81 O23 2py -0.0708 0.1340 -0.4657 0.1933 -0.0224 -0.1956 -0.0741 0.0689 0.0294 0.0123 82 O23 2pz 0.0525 0.0748 0.0167 0.0197 -0.0068 0.0461 0.0250 0.0520 -0.0615 -0.1158 83 O23 2pz -0.0207 -0.0466 -0.0436 -0.1082 0.0327 -0.1096 -0.1217 -0.1795 0.1742 0.2123 84 O23 2pz 0.1426 0.1010 0.0600 0.3508 0.0284 0.4057 -0.1909 0.5593 -0.0624 -0.1709 85 O23 3d2- -0.5353 0.2517 0.6803 -0.1536 -0.0082 -0.2094 0.0027 0.2006 0.1794 -0.1617 86 O23 3d1- -0.1017 -0.0873 0.0589 0.0899 -0.0906 -0.0877 0.2497 0.3118 -0.5047 0.2027 87 O23 3d0 0.0797 -0.1612 0.3242 -0.3358 0.5616 0.7267 0.1576 -0.2702 -0.1193 -0.1777 88 O23 3d1+ -0.0631 -0.0888 -0.0547 -0.0347 0.0667 0.1426 -0.4048 -0.3393 0.8771 0.1252 89 O23 3d2+ -0.1308 0.0346 -0.3533 0.0899 -0.5894 -0.0805 -0.1272 0.0433 0.1450 -0.6351 90 N12 1s 0.0415 0.0830 0.0616 0.1792 -0.0108 0.0694 -0.0104 -0.0202 -0.0037 -0.0129 91 N12 2px -0.0693 -0.1402 -0.0877 -0.2551 0.0252 -0.1087 0.0177 0.0278 0.0336 -0.0170 92 N12 2px 0.2048 0.2806 0.2580 0.5388 0.0163 0.2511 -0.0583 -0.0754 0.1295 -0.1592 93 N12 2py -0.1223 -0.2267 -0.1519 -0.4349 0.0414 -0.1797 0.0441 0.0595 -0.0130 0.0207 94 N12 2py 0.2430 0.3634 0.4444 0.9932 -0.1261 0.4205 -0.0940 -0.0470 -0.1216 -0.1477 95 N12 2pz -0.1024 -0.2014 -0.1337 -0.3801 0.0362 -0.1345 0.0289 0.0354 0.0079 -0.0031 96 N12 2pz 0.1471 0.3031 0.2974 0.9281 -0.0404 0.4962 -0.0626 -0.1962 0.0349 -0.2405 97 N3 1s -0.0761 -0.1261 -0.0037 0.0681 0.0062 0.0167 0.0019 -0.0040 -0.0058 -0.0076 98 N3 2px -0.1583 -0.2314 -0.0088 0.1121 0.0157 0.0377 0.0090 -0.0119 -0.0176 -0.0067 99 N3 2px 0.2175 0.3763 -0.0651 -0.2556 -0.0453 -0.0801 -0.0037 -0.0047 -0.0178 0.0854 100 N3 2pz 0.2763 0.4465 0.0189 -0.2192 -0.0385 -0.0546 -0.0201 0.0132 0.0158 0.0055 101 N3 2pz -0.4991 -0.8050 0.0240 0.5676 0.0449 0.1966 0.0511 -0.0266 -0.1933 -0.1350 102 N45 1s -0.0134 -0.0071 0.0260 -0.0054 0.0377 -0.0864 -0.1403 -0.1218 -0.1086 -0.0147 103 N45 2px 0.0241 0.0168 -0.0380 0.0078 -0.0404 0.1091 0.2066 0.1695 0.1414 -0.0013 104 N45 2px -0.0410 -0.0547 0.1372 -0.0082 0.1804 -0.3290 -0.4006 -0.2795 -0.4192 -0.1007 105 N45 2py 0.0239 0.0173 -0.0630 0.0149 -0.0657 0.1976 0.3248 0.2874 0.2737 0.0475 106 N45 2py -0.0209 -0.0249 0.1883 -0.0560 0.1321 -0.4193 -0.7085 -0.6231 -0.4217 0.0430 107 N45 2pz -0.0386 -0.0214 0.0596 -0.0079 0.0496 -0.1851 -0.2607 -0.2487 -0.1982 -0.0187 108 N45 2pz 0.0313 -0.0053 -0.1165 0.0549 -0.2089 0.4146 0.6823 0.6770 0.6527 0.0101 109 N6 1s 0.0186 0.0059 0.0095 -0.0047 -0.0343 -0.0247 0.1142 -0.1159 0.0156 0.0003 110 N6 2px 0.0532 0.0239 0.0264 -0.0133 -0.0687 -0.0564 0.3172 -0.3226 0.0470 0.0074 111 N6 2px -0.0033 0.0160 -0.1118 0.0294 0.2078 0.1957 -0.7620 0.6806 -0.0991 -0.0134 112 N6 2pz 0.0435 0.0168 0.0223 -0.0091 -0.0487 -0.0584 0.2212 -0.2350 0.0289 -0.0007 113 N6 2pz -0.0734 -0.0248 -0.0352 0.0517 0.1751 0.0885 -0.4594 0.6244 -0.1177 -0.0848 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0024 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s 0.0921 0.0436 0.0312 -0.0799 0.0624 -0.2289 0.0546 -0.0178 -0.4283 -0.1169 2 FE1 1s 0.3688 0.1886 0.1423 -0.3372 0.2667 -0.9686 0.2417 -0.0793 -1.8739 -0.5271 3 FE1 1s -0.2515 -0.1828 -0.1689 0.2859 -0.2345 0.8063 -0.2516 0.0814 1.7519 0.5539 4 FE1 1s -0.1536 0.2191 0.3920 0.0342 0.0210 0.2534 0.3809 -0.0473 -0.5158 -0.3544 5 FE1 1s 0.7595 0.4123 0.8281 -0.2338 0.4736 -0.7437 0.5652 0.3001 1.9402 -0.3640 6 FE1 1s 0.0640 0.0497 0.0622 -0.0099 0.0182 -0.0289 0.0690 0.0228 0.1267 -0.0225 7 FE1 2px 0.0083 0.0488 -0.0323 0.0039 -0.0459 -0.0097 0.0044 0.0074 0.0010 0.0042 8 FE1 2px 0.0881 0.5532 -0.3682 0.0477 -0.5555 -0.1220 0.0572 0.0925 0.0104 0.0498 9 FE1 2px -0.1157 -0.6803 0.4513 -0.0516 0.7236 0.1564 -0.0708 -0.1215 -0.0152 -0.0725 10 FE1 2px 0.0635 0.1241 -0.0900 -0.0474 -0.6467 -0.1321 0.0465 -0.2121 0.0336 0.1300 11 FE1 2px 0.0872 0.0334 -0.0103 -0.0024 -0.0412 -0.0075 -0.0167 -0.0705 0.0124 -0.0094 12 FE1 2pz -0.0228 -0.0075 -0.0118 0.0040 -0.0117 0.0477 0.0267 -0.0069 -0.0358 0.0070 13 FE1 2pz -0.2421 -0.0917 -0.1408 0.0546 -0.1448 0.5858 0.3129 -0.0840 -0.4358 0.0779 14 FE1 2pz 0.3022 0.1190 0.1940 -0.0625 0.1880 -0.7599 -0.4186 0.1165 0.6323 -0.1250 15 FE1 2pz -0.2618 -0.2719 -0.5663 -0.0508 -0.1844 0.5420 0.1949 -0.2180 -1.5919 0.3800 16 FE1 2pz -0.2191 -0.1263 -0.1847 0.0473 -0.0947 0.0790 -0.2681 -0.0796 -0.4242 0.0959 17 FE1 3d0 -0.0116 -0.0009 -0.0080 0.0113 -0.0157 0.0473 0.0055 -0.0087 -0.0524 0.0193 18 FE1 3d0 0.0231 0.0194 0.0696 -0.0323 0.0626 -0.1399 0.0345 0.0322 0.2083 -0.0718 19 FE1 3d0 0.0568 0.1140 0.0568 0.0054 -0.0739 -0.0283 -0.0614 0.0428 0.3897 -0.1047 20 FE1 3d1+ -0.0666 -0.0493 0.0294 -0.0045 0.0395 0.0136 0.0024 -0.0141 -0.0071 0.0118 21 FE1 3d1+ 0.1458 0.2209 -0.1358 0.0155 -0.1244 -0.0284 -0.0021 0.0982 -0.0021 -0.0359 22 FE1 3d1+ -0.1022 0.0858 -0.0878 0.0568 0.1254 0.0569 0.0605 0.0555 -0.1193 -0.0175 23 FE1 3d2+ -0.1120 0.0860 -0.0541 0.0132 -0.0392 -0.0151 0.0085 -0.0020 -0.0054 0.0057 24 FE1 3d2+ 0.2763 -0.2753 0.1742 -0.0365 0.1157 0.0356 -0.0261 -0.0295 0.0318 -0.0098 25 FE1 3d2+ -0.1485 0.0815 -0.0314 -0.0074 -0.0134 0.0231 0.0011 -0.1025 -0.0781 -0.0056 26 FE1 4f0 0.4641 -0.0759 -0.1848 0.1454 -0.0625 0.4431 -0.0210 -0.0516 -0.0872 -0.0335 27 FE1 4f1+ 0.0062 0.4896 -0.3185 0.1159 0.7243 0.1286 -0.0664 -0.2139 0.0366 0.0245 28 FE1 4f2+ 0.0616 -0.2115 0.1416 -0.0423 0.0576 0.0355 -0.0232 -0.1956 0.0131 0.2281 29 FE1 4f3+ 0.0711 0.0200 -0.0040 -0.0544 0.0368 -0.1432 0.0606 0.0050 -0.0896 0.9307 30 FE2 1s -0.0274 -0.0572 -0.0735 0.0972 -0.0198 -0.0151 -0.2805 0.0611 -0.0130 0.0458 31 FE2 1s -0.1202 -0.2333 -0.3025 0.3985 -0.0859 -0.0584 -1.1939 0.2644 -0.0559 0.2023 32 FE2 1s 0.1226 0.1677 0.2269 -0.2885 0.0839 0.0175 1.0164 -0.2368 0.0454 -0.1970 33 FE2 1s -0.0407 0.1702 0.2158 -0.2344 -0.0542 0.3575 0.2985 0.0203 -0.0528 0.2313 34 FE2 1s -0.7857 -0.5113 -0.9520 0.2510 -0.4447 0.4681 -0.9144 -0.3038 -1.7885 0.2796 35 FE2 1s -0.0555 -0.0535 -0.0777 0.0118 -0.0243 0.0773 -0.0154 -0.0203 -0.1609 0.0360 36 FE2 2px 0.0119 0.0126 -0.0029 -0.0141 0.0123 0.0156 -0.0066 0.0702 -0.0096 0.0038 37 FE2 2px 0.1321 0.1384 -0.0181 -0.1374 0.1491 0.1755 -0.0608 0.8599 -0.1119 0.0445 38 FE2 2px -0.1690 -0.1759 0.0320 0.1534 -0.1934 -0.2139 0.0625 -1.1166 0.1412 -0.0536 39 FE2 2px 0.2000 -0.0085 -0.0284 0.0587 0.3299 0.1151 0.0574 0.8968 -0.0871 -0.0032 40 FE2 2px 0.0403 -0.0338 0.0123 0.0081 0.0560 0.0091 0.0001 -0.0200 0.0050 -0.0041 41 FE2 2pz -0.0093 -0.0177 -0.0238 0.0136 -0.0010 -0.0211 -0.0464 0.0009 -0.0235 -0.0018 42 FE2 2pz -0.1027 -0.1853 -0.2463 0.1558 -0.0200 -0.2356 -0.5765 -0.0047 -0.2938 -0.0188 43 FE2 2pz 0.1325 0.2254 0.3071 -0.1706 0.0313 0.2989 0.7386 0.0220 0.4084 0.0258 44 FE2 2pz -0.4412 -0.2073 -0.3464 -0.1339 -0.1395 0.0340 -0.4329 -0.2346 -1.0272 0.1407 45 FE2 2pz -0.1652 -0.1475 -0.2887 0.0410 -0.1211 0.2550 -0.0709 -0.0719 -0.5378 0.1101 46 FE2 3d0 -0.0891 -0.0037 0.0141 -0.0103 0.0172 -0.0346 0.0394 0.0066 0.0274 -0.0082 47 FE2 3d0 0.1800 0.0025 -0.0504 0.0241 -0.0633 0.1473 -0.0923 -0.0300 -0.1420 0.0581 48 FE2 3d0 -0.2251 -0.0972 -0.1142 -0.1251 0.0142 -0.0058 0.0953 -0.0868 -0.2107 -0.0691 49 FE2 3d1+ 0.0940 0.0296 -0.0096 -0.0242 0.0173 0.0358 -0.0213 0.0923 -0.0148 0.0073 50 FE2 3d1+ -0.2195 -0.1192 0.0374 0.0864 -0.0259 -0.0996 0.0567 -0.2888 0.0486 -0.0221 51 FE2 3d1+ 0.2007 -0.0315 -0.0385 0.1086 0.1033 0.0009 0.0631 -0.0464 -0.0392 -0.0418 52 FE2 3d2+ -0.1549 0.0168 0.0134 -0.0352 0.0357 0.0118 -0.0010 0.1073 -0.0130 0.0091 53 FE2 3d2+ 0.3811 -0.0754 -0.0230 0.1043 -0.0789 -0.0421 0.0155 -0.3236 0.0399 -0.0294 54 FE2 3d2+ -0.2449 0.0518 -0.0094 -0.0035 0.0695 -0.0208 -0.0221 0.1562 0.0216 -0.0012 55 FE2 4f0 0.0037 0.4242 0.6876 0.2252 -0.0712 0.1318 -0.2169 -0.0107 -0.0953 0.0003 56 FE2 4f1+ 0.0219 0.2018 0.1746 -0.4079 -0.1354 0.2433 -0.3929 -0.2392 -0.1571 0.0736 57 FE2 4f2+ -0.0698 0.0785 0.0848 -0.1971 -0.0203 0.0901 -0.0463 0.0197 0.0630 -0.0177 58 FE2 4f3+ 0.0243 0.0233 0.2019 0.7207 0.0198 -0.1007 0.1496 0.0545 -0.1086 0.0538 59 H1 1s 0.0430 0.0135 -0.0325 0.0168 -0.0314 -0.0216 -0.0081 0.0642 -0.0189 0.0113 60 H1 1s 0.0799 0.0552 -0.0819 -0.0379 0.0875 0.1235 0.0119 -0.0310 -0.0782 0.0271 61 H23 1s -0.1034 -0.0478 -0.0012 0.0195 0.0470 -0.0308 -0.0354 -0.0521 -0.0288 0.0146 62 H23 1s 0.0529 -0.1456 -0.1090 0.0786 -0.1008 0.0273 0.1662 0.0280 -0.0210 0.0712 63 O1 1s -0.0283 0.2487 -0.2207 0.0049 -0.0790 -0.1782 -0.1750 0.2643 -0.0599 0.0329 64 O1 1s -0.0779 0.3156 -0.3088 0.0190 -0.0799 -0.1724 -0.1650 0.2986 -0.0763 0.0882 65 O1 2px 0.0406 0.0581 -0.0824 0.0095 -0.0192 -0.0582 -0.0784 0.1072 -0.0606 0.0186 66 O1 2px -0.1229 -0.2248 0.2738 -0.0175 0.0344 0.0545 0.1280 -0.3136 0.1770 -0.0958 67 O1 2px -0.1191 -0.0480 0.1186 -0.0136 -0.0074 -0.0428 0.0115 -0.0471 0.1171 -0.0091 68 O1 2pz -0.0393 -0.0732 -0.0042 0.0162 -0.0282 0.0842 -0.0760 0.0034 -0.0641 0.0155 69 O1 2pz 0.0784 0.1648 -0.0532 0.0020 0.0705 -0.1556 0.1333 0.0193 0.1058 -0.0112 70 O1 2pz -0.0982 -0.0980 -0.0225 0.0543 0.0916 0.0893 -0.1816 0.2699 -0.0236 0.0144 71 O1 3d0 -0.1444 0.1295 -0.0415 -0.0561 0.0479 -0.0665 -0.1387 0.0007 0.0484 -0.0465 72 O1 3d1+ -0.1075 -0.3272 0.0870 0.0651 0.1927 0.3113 -0.2541 0.2571 -0.0216 0.0601 73 O1 3d2+ 0.0446 0.1034 -0.1201 0.0246 -0.0933 -0.1537 -0.1396 0.2260 -0.0940 -0.0053 74 O23 1s 0.4870 -0.3270 -0.0028 0.1265 0.1346 -0.3889 -0.3315 -0.1783 -0.0003 0.0413 75 O23 1s 0.7071 -0.4559 -0.0550 0.2221 0.1259 -0.4116 -0.2796 -0.1881 0.0028 0.1953 76 O23 2px -0.1177 0.1076 -0.0093 -0.0336 -0.0693 0.0648 0.0856 0.1360 0.0376 0.0095 77 O23 2px 0.2449 -0.3045 0.0023 0.1089 0.1660 -0.1039 -0.1144 -0.3391 -0.0991 0.0409 78 O23 2px -0.3666 -0.0154 -0.0727 0.0048 0.0586 0.0192 -0.0079 0.0081 -0.0981 0.0019 79 O23 2py 0.0125 0.0889 0.0407 -0.0589 -0.0238 0.1484 0.1112 0.0036 0.0525 -0.0282 80 O23 2py -0.0038 -0.3491 -0.1143 0.2047 0.0277 -0.2848 -0.1024 -0.0699 -0.1173 0.1803 81 O23 2py 0.2130 -0.1957 -0.0870 0.0552 -0.0136 0.0245 0.0408 -0.0211 -0.1294 0.0272 82 O23 2pz -0.0495 -0.0416 -0.1291 0.1448 -0.0428 0.1340 -0.0995 -0.0323 -0.1346 -0.0033 83 O23 2pz 0.0831 0.0359 0.2356 -0.3424 0.0213 -0.2167 0.1187 0.0364 0.2507 0.1190 84 O23 2pz -0.1199 0.0200 -0.2379 0.1953 -0.3206 0.0971 -0.2578 -0.2963 -0.2225 0.0029 85 O23 3d2- 0.3631 -0.1927 0.0303 0.0248 0.1697 -0.1913 -0.3088 -0.1960 -0.1450 -0.0758 86 O23 3d1- 0.2579 0.0377 0.2696 -0.3490 0.2314 -0.2707 0.3086 0.0750 -0.0472 -0.0489 87 O23 3d0 0.5028 -0.1121 0.0224 -0.0156 -0.0256 -0.1875 -0.2089 0.0099 0.1355 -0.1022 88 O23 3d1+ -0.0143 -0.1683 0.2975 -0.2388 0.4048 -0.0927 0.1925 0.2770 -0.0796 -0.0710 89 O23 3d2+ 0.6682 0.0565 0.0234 -0.0366 -0.0447 0.1737 0.1143 -0.0098 0.1024 -0.0213 90 N12 1s -0.0039 -0.0184 0.0219 -0.0034 0.0228 0.0031 -0.0049 -0.0062 0.0134 -0.0092 91 N12 2px 0.0158 0.0482 -0.0409 0.0070 -0.0650 0.0011 0.0147 0.0056 -0.0606 0.0062 92 N12 2px 0.0159 -0.0504 -0.0008 -0.0131 -0.0232 0.0806 0.0549 -0.0536 -0.1775 -0.0195 93 N12 2py -0.0306 0.0772 -0.0663 0.0131 -0.0845 0.0068 0.0262 0.0075 -0.1099 0.0059 94 N12 2py -0.1477 0.0161 -0.0647 -0.0163 -0.0826 0.1640 0.1297 -0.0611 -0.3935 -0.0242 95 N12 2pz -0.0035 0.0604 -0.0637 0.0007 -0.0654 0.0153 0.0432 0.0030 -0.1225 0.0091 96 N12 2pz -0.0623 -0.0526 -0.0399 -0.0025 -0.0241 0.0987 0.1048 -0.0547 -0.3489 0.0142 97 N3 1s 0.0036 0.0228 -0.0082 0.0033 -0.0124 -0.0074 -0.0017 0.0087 0.0154 -0.0025 98 N3 2px -0.0005 0.0362 -0.0193 -0.0011 -0.0365 -0.0112 0.0067 0.0093 0.0180 0.0048 99 N3 2px 0.0107 -0.0034 0.0131 -0.0017 -0.0379 -0.0746 -0.0202 0.0002 0.1273 0.0187 100 N3 2pz -0.0218 -0.1195 0.0596 -0.0120 0.0908 0.0490 0.0160 -0.0371 -0.1029 -0.0117 101 N3 2pz -0.0347 0.0121 -0.0236 0.0143 0.0555 0.0622 0.0456 0.0037 -0.1670 -0.0215 102 N45 1s 0.0306 0.0052 0.0018 -0.0027 -0.0025 0.0098 0.0141 -0.0128 0.0003 -0.0015 103 N45 2px -0.0192 0.0077 0.0012 -0.0067 0.0159 0.0002 -0.0208 0.0826 -0.0001 0.0072 104 N45 2px 0.2179 0.0155 0.0589 -0.0238 0.0314 0.0851 0.1228 0.0100 0.0851 -0.0116 105 N45 2py -0.1073 0.0089 0.0067 -0.0143 0.0248 -0.0115 -0.0280 0.0958 0.0086 0.0110 106 N45 2py 0.0873 0.1070 0.0709 -0.0705 0.0424 0.1244 0.2030 0.2575 0.1710 -0.0020 107 N45 2pz 0.0413 -0.0110 -0.0013 0.0076 -0.0134 -0.0111 0.0204 -0.0773 -0.0153 -0.0098 108 N45 2pz -0.3177 -0.1054 -0.0771 0.0018 -0.0383 -0.1478 -0.1263 -0.1893 -0.1106 -0.0594 109 N6 1s -0.0002 0.0031 0.0014 -0.0075 -0.0011 0.0079 0.0054 0.0115 -0.0023 0.0021 110 N6 2px -0.0016 0.0179 -0.0062 -0.0245 0.0172 0.0357 0.0115 0.1040 -0.0232 0.0059 111 N6 2px -0.0224 -0.0160 -0.0501 0.0147 0.0333 -0.0398 -0.1214 0.1674 -0.1119 0.0082 112 N6 2pz 0.0011 0.0161 -0.0041 -0.0230 0.0080 0.0199 -0.0011 0.0623 -0.0215 0.0056 113 N6 2pz -0.0082 -0.0208 -0.0513 -0.0042 0.0424 -0.0190 -0.0625 0.0974 -0.0995 -0.0303 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0473 -0.0632 0.1296 0.0003 -0.0064 0.0436 0.0155 0.0319 0.1371 -0.0183 2 FE1 1s 0.2100 -0.2822 0.5819 -0.0026 -0.0398 0.2437 0.0679 0.1728 0.7506 -0.0944 3 FE1 1s -0.2061 0.2806 -0.5886 0.0208 0.0899 -0.4106 0.0076 -0.2486 -1.1044 0.0945 4 FE1 1s 0.0942 -0.1945 0.5994 -0.1190 -0.1932 0.9854 -0.8818 0.1325 1.8215 -0.2447 5 FE1 1s -0.0582 0.3071 1.9355 0.3193 -1.3292 1.8549 -1.1374 1.2354 2.5042 0.2828 6 FE1 1s 0.0115 0.0191 0.1623 0.0139 0.0395 -0.0251 -0.0255 0.0040 0.0246 -0.0724 7 FE1 2px 0.0204 0.0027 -0.0007 0.0016 0.0096 0.0069 -0.0004 0.0065 -0.0016 0.0023 8 FE1 2px 0.2445 0.0307 -0.0081 0.0125 0.1242 0.1242 -0.0176 0.1175 -0.0102 0.1027 9 FE1 2px -0.3448 -0.0447 0.0120 -0.0297 -0.2557 -0.2514 0.0311 -0.2153 0.0128 -0.1854 10 FE1 2px 0.4925 0.0124 0.0048 0.2025 1.3856 1.2096 0.0236 0.2093 0.1743 0.4895 11 FE1 2px -0.0157 0.0029 0.0071 0.0260 -0.1315 0.2155 0.0293 0.1812 -0.0430 0.2128 12 FE1 2pz -0.0015 -0.0070 -0.0020 -0.0030 0.0010 -0.0015 -0.0020 -0.0025 -0.0055 0.0001 13 FE1 2pz -0.0167 -0.0901 -0.0241 -0.0407 0.0114 -0.0255 -0.0306 -0.0492 -0.0959 -0.0108 14 FE1 2pz 0.0248 0.1294 0.0492 0.0574 -0.0350 0.0823 0.0401 0.1078 0.2535 0.0203 15 FE1 2pz -0.0321 -0.2769 -0.6140 -0.1092 0.4058 -1.1125 0.7588 -0.5251 -2.2107 0.1660 16 FE1 2pz -0.0146 -0.0581 -0.6699 -0.0937 0.1254 -0.2279 0.1109 -0.2663 -0.5145 0.1868 17 FE1 3d0 0.0014 -0.0182 -0.0241 -0.0132 0.0518 -0.0786 0.0652 -0.0228 -0.1023 -0.0225 18 FE1 3d0 -0.0062 0.0695 0.1464 0.0518 -0.2003 0.3583 -0.3027 0.1110 0.5105 0.0378 19 FE1 3d0 0.0685 0.0627 -0.0185 -0.0462 0.4504 -0.4924 0.3880 -0.0759 -0.2940 -0.2092 20 FE1 3d1+ 0.0267 -0.0057 -0.0034 0.0062 0.2014 0.0442 -0.0215 -0.0005 0.0358 0.0540 21 FE1 3d1+ -0.0798 0.0253 0.0087 -0.0223 -0.8193 -0.2113 0.0854 0.1193 -0.2232 -0.2003 22 FE1 3d1+ -0.0435 -0.0464 0.0146 -0.0870 0.2587 -0.3722 -0.1129 -0.0401 0.0952 0.1675 23 FE1 3d2+ 0.0364 0.0090 0.0069 -0.0171 -0.1558 0.0034 0.0184 -0.0106 -0.0176 0.0316 24 FE1 3d2+ -0.0874 -0.0283 -0.0230 0.0529 0.6285 0.0083 -0.0773 -0.0170 0.1177 -0.1210 25 FE1 3d2+ 0.0746 -0.0216 0.0669 0.0354 -0.8164 0.8377 0.2497 0.1718 -0.2607 0.6960 26 FE1 4f0 0.0009 -0.0458 -0.0959 -0.0332 -0.0207 0.0268 -0.0237 -0.0050 -0.0013 0.0410 27 FE1 4f1+ 0.0937 -0.0062 -0.0054 -0.0018 0.0860 0.0281 0.0031 -0.0590 0.0350 -0.0188 28 FE1 4f2+ 0.8764 0.1219 0.0082 -0.0396 -0.1396 -0.0634 -0.0058 0.0240 -0.0234 -0.0375 29 FE1 4f3+ -0.2212 -0.1142 -0.0532 -0.0174 -0.0339 0.0438 -0.0122 0.0227 0.0747 0.0135 30 FE2 1s 0.0152 -0.1285 0.3859 -0.0420 0.0295 -0.0739 0.0824 -0.0282 -0.1377 0.0919 31 FE2 1s 0.0670 -0.5721 1.7118 -0.2018 0.1441 -0.3855 0.4212 -0.1589 -0.7571 0.5068 32 FE2 1s -0.0630 0.5672 -1.6559 0.2495 -0.1751 0.4995 -0.4612 0.2639 1.1271 -0.7319 33 FE2 1s -0.0218 -0.3718 1.0357 -0.3050 0.1050 -0.5794 0.1194 -0.7249 -2.2361 1.4200 34 FE2 1s 0.0458 -0.1772 -2.5390 -0.2827 1.1579 -1.6728 0.8823 -1.0436 -2.3616 -0.2225 35 FE2 1s -0.0084 -0.0310 -0.0776 -0.0047 -0.0002 -0.0305 0.1079 -0.0083 -0.0273 -0.0139 36 FE2 2px 0.0100 0.0145 -0.0047 0.0064 -0.0083 -0.0082 -0.0021 0.0000 0.0009 -0.0007 37 FE2 2px 0.1322 0.1602 -0.0654 0.0354 -0.1009 -0.1717 -0.0585 0.0262 0.0443 0.0094 38 FE2 2px -0.1675 -0.2038 0.0874 0.0090 0.1709 0.3567 0.1189 -0.0151 -0.1137 -0.0113 39 FE2 2px 0.0016 0.1291 -0.1042 -0.4742 -0.2776 -1.7525 -0.4472 -0.9255 0.9064 -0.1217 40 FE2 2px -0.0290 -0.0096 0.0015 0.0037 -0.0075 -0.1829 -0.0165 0.0884 -0.0155 -0.0907 41 FE2 2pz 0.0026 -0.0041 -0.0412 0.0079 0.0010 -0.0038 0.0040 -0.0008 -0.0043 0.0031 42 FE2 2pz 0.0225 -0.0298 -0.5162 0.0601 0.0123 -0.0593 0.0894 -0.0027 -0.0679 0.0449 43 FE2 2pz -0.0276 0.0415 0.7379 -0.0431 -0.0350 0.1284 -0.1627 0.0291 0.2059 -0.1216 44 FE2 2pz -0.0268 -0.1391 -1.7075 -0.2916 0.2421 -0.7553 0.0706 -0.7202 -2.3559 0.9585 45 FE2 2pz 0.0100 -0.0942 -0.3474 -0.0339 0.3114 -0.4467 0.3993 -0.1898 -0.4910 -0.2506 46 FE2 3d0 0.0007 0.0245 0.0575 0.0157 -0.0072 0.0181 0.0212 0.0398 0.1131 -0.0310 47 FE2 3d0 -0.0078 -0.0872 -0.1997 -0.0720 0.0539 -0.1355 -0.1051 -0.2084 -0.5635 0.1406 48 FE2 3d0 -0.0021 0.0327 -0.2709 0.0277 -0.1164 0.1381 0.4347 0.3790 0.4216 0.1802 49 FE2 3d1+ 0.0248 0.0004 -0.0167 0.0396 0.0077 0.2270 0.0979 0.0594 -0.1339 -0.0736 50 FE2 3d1+ -0.0833 -0.0152 0.0388 -0.1490 0.0228 -0.8195 -0.3357 -0.3901 0.5447 0.2415 51 FE2 3d1+ -0.0983 -0.0869 0.0123 -0.1356 -0.2095 -0.0249 0.1526 -0.2823 0.0843 -0.6496 52 FE2 3d2+ 0.0288 0.0459 -0.0004 0.0011 0.0326 0.1189 0.0542 -0.0090 -0.0604 0.0224 53 FE2 3d2+ -0.0915 -0.1365 0.0068 -0.0172 -0.0791 -0.4417 -0.1920 -0.0456 0.2777 -0.1129 54 FE2 3d2+ -0.0325 0.1159 -0.0277 -0.1423 -0.1991 -0.1056 0.1297 -0.4818 -0.1345 0.6025 55 FE2 4f0 0.0281 -0.2977 -0.1307 -0.2974 0.0274 -0.0033 0.0425 0.0260 0.0045 -0.0353 56 FE2 4f1+ -0.1477 0.5729 0.1301 0.2154 -0.0066 -0.0499 -0.0112 -0.0898 0.0598 -0.0246 57 FE2 4f2+ 0.1097 -0.5293 -0.0710 0.7607 -0.0544 -0.1041 -0.0254 -0.1072 0.0586 0.0433 58 FE2 4f3+ -0.0223 0.3865 0.0542 0.4593 -0.0068 -0.0302 -0.0116 -0.0340 -0.0626 0.0434 59 H1 1s 0.0210 0.0062 0.0043 0.0005 -0.0392 -0.3382 0.3212 0.8846 0.0159 -0.0235 60 H1 1s -0.0673 0.0446 0.0488 0.1518 0.1390 -0.4268 0.0718 0.7196 -0.0624 0.3999 61 H23 1s -0.0213 0.0014 0.0196 0.0249 0.0945 -0.1039 1.3024 -0.4701 0.4963 0.4538 62 H23 1s 0.0498 0.0062 0.0637 -0.0148 -0.0767 0.0180 0.8409 -0.4522 0.0807 -1.1214 63 O1 1s 0.0678 0.0675 0.0123 0.1313 -0.3887 0.3572 0.1990 -0.0151 -0.4758 -0.5929 64 O1 1s 0.0077 0.0854 0.0327 0.2689 -0.5826 0.5470 0.3607 -0.0240 -0.8729 -1.2091 65 O1 2px 0.0252 0.0180 0.0199 0.0579 -0.0109 -0.1226 0.1154 0.3540 -0.0784 0.0205 66 O1 2px -0.0207 -0.0882 -0.0701 -0.2298 0.2858 0.3612 -0.5956 -1.4252 0.4378 0.0850 67 O1 2px -0.0169 -0.0281 -0.1141 -0.0232 0.3989 -0.1110 -0.0576 -0.3931 0.0760 -0.3422 68 O1 2pz 0.0278 -0.0079 -0.0473 0.0632 0.0980 0.2711 0.0570 0.1741 0.0790 -0.0302 69 O1 2pz -0.1384 -0.0048 0.0776 -0.2483 -0.4709 -1.1548 -0.1648 -0.6139 -0.3537 0.0963 70 O1 2pz 0.0041 0.0763 -0.3134 -0.1106 0.1831 -1.1120 0.1104 -0.3798 -0.3630 -0.2764 71 O1 3d0 0.0016 0.0392 -0.0659 0.0122 -0.0698 -0.0786 0.1187 0.3623 -0.0452 -0.0395 72 O1 3d1+ -0.0069 -0.0154 -0.0043 0.0370 0.3599 0.4125 0.0383 0.1032 0.0725 -0.0461 73 O1 3d2+ 0.1000 -0.0050 0.0444 -0.0273 -0.1543 0.3200 -0.1068 -0.4852 -0.0804 -0.1419 74 O23 1s -0.0248 -0.0226 0.0266 0.0745 0.6150 -0.4268 -0.5728 -0.0918 0.3697 -0.1173 75 O23 1s 0.0052 0.0489 0.0518 0.1188 0.9738 -0.7266 -0.9590 -0.1840 0.6723 -0.1438 76 O23 2px 0.0810 0.0418 -0.0249 -0.0403 0.0916 -0.0333 -0.2753 0.0295 0.0210 -0.1734 77 O23 2px -0.1961 -0.0710 0.0844 0.1222 -0.1215 -0.0447 0.9752 -0.1771 0.0921 0.3743 78 O23 2px -0.0467 -0.0276 0.1290 0.0550 -0.2634 0.2437 0.2072 -0.4165 -0.1712 -0.2905 79 O23 2py -0.0300 0.0043 -0.0409 -0.0024 -0.1303 0.1219 -0.3153 0.2408 -0.2081 0.3575 80 O23 2py 0.0664 0.0164 0.1240 0.0426 0.6415 -0.5778 1.2645 -0.9205 0.9296 -1.0975 81 O23 2py 0.0090 -0.0720 0.1587 0.0595 0.4924 -0.2885 -0.0182 0.0050 0.4025 -0.5953 82 O23 2pz -0.0349 -0.0553 -0.1040 -0.0533 -0.1793 -0.0969 0.0207 -0.0134 0.3871 -0.0164 83 O23 2pz 0.1373 0.0643 0.1623 0.1531 0.7765 0.4082 0.1122 0.0186 -1.5824 0.2218 84 O23 2pz 0.0778 -0.0592 -0.4569 0.0013 0.7061 -0.1051 0.6546 -0.2653 -0.8735 0.1928 85 O23 3d2- -0.1556 -0.1466 0.1142 0.0934 0.0448 -0.0331 -0.6850 0.2646 -0.2052 -0.1646 86 O23 3d1- 0.0830 0.1117 -0.0655 0.1108 0.4840 0.2432 0.1556 -0.0027 -0.3935 0.1539 87 O23 3d0 0.0271 -0.0250 -0.1686 -0.0508 0.0582 -0.0213 0.3959 -0.1928 0.2343 0.2154 88 O23 3d1+ -0.1182 0.1201 -0.0240 -0.0348 0.0066 -0.0400 0.0643 -0.0363 -0.1713 0.0423 89 O23 3d2+ -0.1483 -0.0582 -0.0755 0.1039 -0.1475 0.0847 0.4549 -0.0746 -0.0523 -0.0194 90 N12 1s -0.0081 0.0001 0.0084 0.0005 -0.0237 0.0189 -0.0093 0.0009 -0.0002 0.0103 91 N12 2px 0.0346 -0.0091 -0.0016 -0.0005 0.0437 0.1894 -0.0403 0.0548 0.1266 0.2536 92 N12 2px -0.0173 -0.0415 -0.0156 -0.0205 0.0615 -0.1609 0.0467 -0.0984 -0.1030 -0.1607 93 N12 2py 0.0359 -0.0161 -0.0028 -0.0111 0.0387 0.0132 -0.0929 0.0228 0.1921 -0.0984 94 N12 2py 0.0803 -0.0878 0.0056 -0.0407 0.0619 0.0517 0.1228 -0.0622 -0.2287 0.1168 95 N12 2pz 0.0256 -0.0145 -0.0009 -0.0063 0.0533 -0.1640 0.1054 0.0050 -0.2439 -0.0138 96 N12 2pz 0.0355 -0.0509 0.0617 0.0236 0.0192 0.1125 -0.0141 -0.0372 -0.0237 -0.1070 97 N3 1s 0.0082 0.0032 0.0022 -0.0028 0.0065 0.0087 -0.0207 0.0103 0.0155 0.0116 98 N3 2px 0.0268 0.0080 -0.0005 0.0023 0.1375 -0.1004 0.0245 -0.0902 -0.0358 -0.2033 99 N3 2px 0.0249 0.0274 0.0256 0.0452 -0.0646 0.1550 0.0221 -0.0064 0.0947 -0.0800 100 N3 2pz -0.0475 -0.0302 0.0040 -0.0012 -0.0818 0.0021 0.0593 -0.0634 -0.0266 -0.0730 101 N3 2pz -0.0239 -0.0327 0.0423 -0.0155 -0.0727 -0.0478 -0.1149 0.0250 0.1115 -0.0268 102 N45 1s -0.0036 -0.0097 0.0204 -0.0069 -0.0132 0.0059 0.0062 -0.0085 -0.0126 0.0141 103 N45 2px 0.0130 0.0157 0.0108 -0.0208 0.0083 -0.1527 -0.0685 -0.1689 0.0134 0.2252 104 N45 2px -0.0079 -0.0605 0.3384 0.0150 0.0027 0.1438 0.0920 0.0480 0.1257 -0.2030 105 N45 2py 0.0220 0.0179 0.0323 0.0037 0.0180 -0.0044 -0.0469 0.0424 -0.1176 -0.0901 106 N45 2py 0.0422 -0.0001 0.5529 -0.0462 -0.1029 0.0339 0.1154 -0.0394 0.2595 0.2379 107 N45 2pz -0.0175 -0.0162 -0.0527 -0.0163 -0.0068 -0.0511 -0.0554 -0.1578 -0.1286 0.0386 108 N45 2pz -0.0087 0.0728 -0.5594 0.0536 0.0999 0.0304 0.0878 0.1628 0.1528 0.1529 109 N6 1s 0.0051 -0.0013 0.0090 0.0068 0.0141 -0.0045 -0.0077 0.0049 -0.0026 -0.0076 110 N6 2px 0.0261 0.0193 -0.0247 0.0251 0.0106 -0.0254 -0.0010 0.0420 0.1127 -0.1158 111 N6 2px 0.0179 0.0668 -0.3778 -0.0839 0.0083 -0.0838 -0.0092 -0.2284 -0.1073 -0.0099 112 N6 2pz 0.0185 0.0139 -0.0293 0.0200 0.0090 0.0023 -0.0413 0.0488 -0.1481 0.1379 113 N6 2pz 0.0073 0.0590 -0.2880 -0.0607 -0.1265 0.0013 0.0784 -0.0129 0.0765 0.0228 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0400 0.0531 -0.0384 -0.1702 0.0014 -0.0395 0.0145 0.0608 0.1433 -0.1020 2 FE1 1s -0.2220 0.2992 -0.2180 -0.9477 0.0030 -0.2375 0.0849 0.3678 0.8838 -0.6411 3 FE1 1s 0.3217 -0.4639 0.3430 1.2836 0.0151 0.4128 -0.1156 -0.5737 -1.3613 1.0796 4 FE1 1s -0.8951 1.1056 -0.8301 -3.2915 -0.1624 -1.3032 0.5313 1.6467 4.6881 -1.8682 5 FE1 1s 0.6963 -0.0972 0.2647 -2.2664 2.3485 -0.4416 -1.2996 -1.1316 -0.6008 3.9292 6 FE1 1s 0.0716 -0.0565 0.0323 -0.5020 0.1670 -0.1738 -0.0480 0.0415 0.0417 -0.1303 7 FE1 2px 0.0005 0.0014 0.0009 -0.0004 -0.0018 0.0002 0.0032 -0.0005 0.0003 -0.0003 8 FE1 2px 0.0202 -0.0013 -0.0149 0.0080 0.0251 0.0293 0.0451 0.0249 -0.0297 0.0080 9 FE1 2px 0.0015 0.0248 0.0072 -0.0179 -0.0411 -0.0580 -0.0888 -0.0283 0.0590 -0.0190 10 FE1 2px -0.7892 -0.6116 0.4322 0.0582 -0.2172 0.2247 -0.1815 -0.2248 -0.2309 -0.0559 11 FE1 2px 0.1650 0.0336 -0.1246 0.0442 0.1169 0.1039 -0.1829 0.0867 -0.0680 0.0546 12 FE1 2pz 0.0001 -0.0009 0.0005 0.0031 0.0000 0.0013 -0.0005 0.0001 0.0035 -0.0012 13 FE1 2pz -0.0055 -0.0089 0.0046 0.1180 -0.0552 -0.0222 0.0133 -0.0259 -0.0370 0.0979 14 FE1 2pz -0.0002 0.0451 -0.0302 -0.2619 0.0998 -0.0061 -0.0261 0.0758 0.1166 -0.2742 15 FE1 2pz -0.0586 -0.5156 0.4587 1.9997 -0.2715 1.0807 0.0164 -0.7113 -1.4377 2.2191 16 FE1 2pz -0.4869 0.2779 -0.1919 0.8092 -0.5666 0.5052 0.2989 0.2425 0.2689 -0.3951 17 FE1 3d0 0.0253 -0.0419 0.0315 0.0141 -0.0034 0.0150 0.0078 0.0037 0.0027 -0.0036 18 FE1 3d0 -0.0471 0.1394 -0.1192 -0.1479 0.0119 -0.0993 -0.0236 -0.0033 0.0076 -0.0491 19 FE1 3d0 0.3254 -0.1593 0.0956 -0.7894 0.1910 -0.6733 -0.0328 0.3547 0.2946 -1.4803 20 FE1 3d1+ -0.0490 -0.0636 0.0431 0.0197 0.0710 -0.0052 -0.0425 -0.0341 0.0227 0.0023 21 FE1 3d1+ 0.3256 0.3546 -0.2042 -0.0923 -0.2665 0.0135 0.3079 0.1700 -0.1031 -0.0188 22 FE1 3d1+ 0.3553 -0.0368 0.2026 0.1609 1.0461 -0.2420 -0.2777 0.4120 0.2187 0.2537 23 FE1 3d2+ 0.0015 -0.0248 0.0589 -0.0026 0.0214 -0.0172 0.0526 0.0050 -0.0004 -0.0070 24 FE1 3d2+ -0.0941 0.0182 -0.2038 0.0188 -0.1070 0.0708 -0.2780 -0.0465 0.0129 0.0173 25 FE1 3d2+ -0.1585 -0.4492 0.8039 0.0253 0.6215 -0.1336 0.4509 0.0459 -0.0235 0.2599 26 FE1 4f0 -0.0590 0.0513 -0.0300 0.0433 -0.0134 0.0187 0.0050 0.0190 0.0524 -0.0254 27 FE1 4f1+ -0.0649 -0.0412 -0.0049 0.0047 -0.0209 0.0084 -0.0125 -0.0157 -0.0073 0.0005 28 FE1 4f2+ 0.0702 0.0795 -0.0336 0.0009 0.0173 -0.0009 0.0063 0.0036 0.0028 -0.0088 29 FE1 4f3+ -0.0153 0.0306 -0.0224 -0.0047 -0.0024 -0.0142 -0.0041 0.0139 0.0153 -0.0589 30 FE2 1s -0.1077 0.0621 -0.0262 0.1635 -0.0318 0.0816 0.0124 0.0201 0.1194 0.0477 31 FE2 1s -0.5985 0.3498 -0.1498 0.9232 -0.1803 0.4548 0.0728 0.1225 0.7448 0.3024 32 FE2 1s 0.8846 -0.5370 0.2274 -1.3195 0.2509 -0.5638 -0.0985 -0.1895 -1.1217 -0.4928 33 FE2 1s -1.9298 1.1937 -0.6224 3.1091 -1.0020 1.1939 0.4943 0.7356 3.8691 1.4726 34 FE2 1s -0.1014 -0.2388 0.0038 2.6057 -1.7570 0.1143 0.7163 0.3135 -2.5848 -4.1501 35 FE2 1s -0.0123 -0.0073 0.0036 0.4765 -0.2061 0.1717 0.0873 -0.0607 -0.0655 0.1695 36 FE2 2px 0.0016 0.0012 -0.0027 0.0004 0.0032 -0.0003 0.0032 -0.0018 -0.0002 -0.0026 37 FE2 2px 0.0004 -0.0214 0.0024 0.0031 0.0160 -0.0145 0.0338 0.0793 0.0138 0.0554 38 FE2 2px 0.0009 0.0506 0.0115 -0.0152 -0.0512 0.0286 -0.0702 -0.1457 -0.0310 -0.1129 39 FE2 2px -0.1209 -0.5186 -0.4142 0.1582 0.4279 -0.1530 -0.1869 0.4729 0.2343 0.3879 40 FE2 2px -0.0102 -0.0347 0.1182 -0.0476 -0.2108 -0.0560 -0.1626 0.3753 0.0260 0.1856 41 FE2 2pz -0.0028 0.0015 -0.0010 0.0025 -0.0001 -0.0011 -0.0001 -0.0007 -0.0020 -0.0002 42 FE2 2pz -0.0487 0.0182 -0.0022 0.1062 -0.0149 0.0922 0.0025 0.0044 0.0143 0.0290 43 FE2 2pz 0.1428 -0.0709 0.0159 -0.2672 0.0372 -0.1647 -0.0047 -0.0132 -0.0571 -0.0839 44 FE2 2pz -1.2900 0.6766 -0.1832 2.3417 -0.5182 0.5331 0.1316 0.0516 0.6672 1.4643 45 FE2 2pz 0.2117 -0.2416 0.1359 1.1166 -0.6059 -0.0272 0.2332 -0.0970 -0.7654 -0.4650 46 FE2 3d0 0.0616 -0.0380 0.0118 -0.0107 -0.0168 0.0122 -0.0013 0.0032 0.0135 -0.0201 47 FE2 3d0 -0.2530 0.1334 -0.0316 0.1151 0.0418 -0.0293 0.0123 -0.0425 -0.0622 0.2053 48 FE2 3d0 0.1803 -0.1008 0.0475 1.6112 -0.4084 0.3861 -0.1317 0.1216 0.0489 0.2249 49 FE2 3d1+ 0.0415 0.0420 -0.0427 0.0095 0.0618 -0.0137 0.0562 0.0488 -0.0026 0.0233 50 FE2 3d1+ -0.2084 -0.2415 0.0871 -0.0204 -0.1982 0.0475 -0.3115 -0.2032 0.0190 -0.1105 51 FE2 3d1+ -0.0027 -0.0548 -0.0861 0.3785 1.3614 -0.2321 0.4808 0.1978 0.3025 0.6064 52 FE2 3d2+ 0.0610 -0.0036 -0.0998 -0.0220 -0.0233 -0.0010 0.0536 -0.0121 -0.0059 -0.0053 53 FE2 3d2+ -0.2627 -0.0390 0.3529 0.1037 0.1316 0.0012 -0.2533 0.0176 0.0405 0.0307 54 FE2 3d2+ 0.6622 -0.1611 -1.0954 -0.3014 -0.5557 0.0167 0.4626 0.2218 -0.1663 -0.2591 55 FE2 4f0 0.0576 -0.0428 0.0325 0.0434 -0.0198 0.0143 -0.0010 -0.0162 -0.0463 0.0088 56 FE2 4f1+ -0.0448 -0.0436 -0.0128 0.0194 0.0454 -0.0044 -0.0134 0.0047 0.0064 0.0057 57 FE2 4f2+ -0.0178 -0.0588 -0.0571 0.0053 0.0332 -0.0038 0.0000 0.0061 0.0084 0.0112 58 FE2 4f3+ -0.0555 0.0322 -0.0189 0.0153 0.0115 -0.0049 -0.0047 0.0026 0.0042 0.0104 59 H1 1s -0.5018 -0.2327 -0.5318 -0.0122 0.1796 -0.3205 0.2454 -0.1275 -0.1943 0.1191 60 H1 1s 1.2875 0.6891 1.0022 -0.5088 0.1907 1.3101 0.4681 0.0821 -0.8321 0.1646 61 H23 1s -0.1039 0.7194 0.2993 -0.1490 -0.0311 -0.5381 -0.3219 -0.1532 -0.3376 0.2682 62 H23 1s -0.2429 -1.9848 -0.2222 -0.6923 0.6436 2.3207 -0.6293 -0.7939 -1.4092 -0.1994 63 O1 1s 0.5484 -0.1190 -0.0418 0.0486 -0.3398 -0.3440 -0.3193 0.0782 -0.0960 -0.0002 64 O1 1s 0.9456 -0.2767 -0.1140 0.0563 -0.6850 -0.7015 -0.8187 0.0637 -0.2399 0.0215 65 O1 2px 0.3066 0.1578 0.1425 -0.1474 0.0594 0.2417 0.2131 0.0073 -0.1692 0.0791 66 O1 2px -1.1462 -0.3566 -0.3375 0.5676 -0.2264 -0.7528 -0.8183 0.0559 0.9915 -0.4316 67 O1 2px -0.5425 0.2811 -0.1677 0.1213 -0.2271 -0.1043 -0.1316 0.1171 1.4859 -0.3218 68 O1 2pz -0.0818 -0.0500 0.1324 0.0700 -0.1803 0.0236 -0.0210 0.0005 -0.0041 -0.1531 69 O1 2pz 0.2193 0.1639 -0.3679 0.0305 0.5037 -0.0137 0.0718 0.0099 0.0060 0.6725 70 O1 2pz -0.1328 -0.1226 -0.2121 0.2016 -1.5423 -0.0368 -0.0005 0.3445 -0.1175 -1.8412 71 O1 3d0 -0.0728 0.0843 -0.1087 -0.0040 0.0652 -0.0554 0.0963 -0.0739 -0.0962 -0.0230 72 O1 3d1+ 0.0759 -0.0031 -0.0847 -0.2274 0.1069 -0.0701 0.0073 0.0044 0.0181 -0.0862 73 O1 3d2+ 0.2429 0.0392 0.1575 0.0346 -0.0518 0.0285 -0.0340 -0.0214 -0.0691 -0.0017 74 O23 1s 0.5608 -0.7546 0.4459 0.3430 -0.0656 -0.5565 0.4139 -0.1051 -0.1499 0.4590 75 O23 1s 1.1164 -1.3870 0.8844 0.5859 -0.0627 -1.1214 1.0124 -0.2557 -0.4376 1.2085 76 O23 2px -0.1279 0.4135 0.0635 0.1902 0.0765 -0.2115 0.2658 -0.2682 0.1855 -0.1068 77 O23 2px 0.4827 -1.2268 0.0380 -0.6285 -0.1197 0.7066 -0.8663 0.5444 -0.9962 0.4893 78 O23 2px 0.2931 0.1315 0.2457 -0.1190 0.4622 -0.0437 0.6025 -1.9139 -1.2294 -0.5395 79 O23 2py 0.1420 0.3278 -0.0974 0.1427 -0.1744 -0.3987 0.0959 0.3755 0.1916 -0.0475 80 O23 2py -0.3029 -1.3425 0.5519 -0.5514 0.6269 1.3027 -0.5296 -1.4791 -1.2975 0.5154 81 O23 2py 0.1516 -0.5531 0.2056 0.0092 0.2850 0.1903 -1.0515 -0.2627 -2.4263 0.3458 82 O23 2pz 0.2421 0.0081 -0.1925 0.2202 0.0066 0.0451 0.0463 0.0595 0.0048 -0.3856 83 O23 2pz -0.8135 -0.0354 0.5789 -0.1722 -0.0717 0.0572 -0.1464 -0.3203 -0.0864 1.5348 84 O23 2pz 0.3445 -0.0735 -0.0042 1.2639 0.3587 0.0360 0.5824 0.3281 -0.3663 -3.7752 85 O23 3d2- 0.2176 -0.2134 0.0083 0.0673 -0.0277 0.0424 0.0006 -0.0224 -0.1383 -0.0469 86 O23 3d1- -0.0407 0.0222 -0.1145 0.4134 -0.0724 0.1758 0.0174 -0.0706 -0.0715 0.0961 87 O23 3d0 -0.1211 0.0900 0.0378 -0.0242 0.0514 -0.0848 -0.1668 -0.0149 -0.2082 -0.0176 88 O23 3d1+ -0.0464 -0.0009 0.0438 0.2740 0.0866 0.0692 0.0114 -0.0210 -0.0068 0.1102 89 O23 3d2+ 0.0027 0.3503 0.0030 -0.0739 -0.0444 -0.0294 -0.0491 -0.0083 0.0700 -0.0539 90 N12 1s 0.0117 0.0021 0.0015 -0.0182 0.0170 -0.0023 -0.0088 -0.0064 -0.0364 0.0109 91 N12 2px -0.2478 -0.1508 0.2454 0.0168 0.0157 0.0328 0.4462 -0.0502 -0.0593 0.0410 92 N12 2px -0.1404 0.0888 -0.0150 -0.1688 -0.3281 0.0035 0.5147 -0.0996 0.0515 -0.3192 93 N12 2py -0.0416 0.3098 -0.3041 0.0578 -0.1054 0.2224 -0.2506 0.0755 -0.1701 0.3872 94 N12 2py -0.1445 -0.0818 0.1819 -0.2074 0.0989 -0.0581 0.0145 0.3601 0.1542 0.0752 95 N12 2pz 0.2329 -0.1734 0.1138 0.0253 0.1970 -0.2176 -0.1471 -0.0899 0.1904 -0.3454 96 N12 2pz 0.0486 -0.1438 0.0009 0.0823 -0.2871 -0.0799 0.1449 -0.1911 0.1138 -0.4679 97 N3 1s -0.0110 -0.0026 0.0000 0.0009 0.0250 0.0092 -0.0174 -0.0171 -0.0181 0.0080 98 N3 2px -0.0664 -0.0166 0.0207 -0.0781 -0.3276 -0.0357 0.2651 0.2319 -0.1803 -0.0589 99 N3 2px -0.0881 -0.0670 0.1705 0.0598 -0.2230 0.0077 0.2941 0.1313 -0.2598 0.1254 100 N3 2pz -0.0738 -0.0186 0.0315 -0.0288 -0.1842 -0.0045 0.1869 0.0648 -0.1125 0.0127 101 N3 2pz 0.0589 0.0122 0.0049 0.0848 0.0580 -0.0174 -0.0490 0.2607 0.0256 -0.0462 102 N45 1s 0.0107 -0.0042 -0.0079 0.0281 -0.0033 0.0171 -0.0026 0.0067 -0.0598 -0.0490 103 N45 2px 0.0365 -0.0375 -0.3055 -0.1130 0.0952 0.0133 0.3680 -0.1546 -0.1055 -0.1540 104 N45 2px -0.0397 0.0448 -0.0372 0.3009 0.3822 0.0512 0.3788 -0.1480 0.2123 0.1040 105 N45 2py -0.2655 0.1739 0.1986 -0.0412 0.1776 0.0159 -0.2292 0.3727 -0.2126 -0.3351 106 N45 2py 0.1979 -0.0499 -0.3541 0.2961 -0.1878 0.2207 -0.0219 0.5071 0.0453 -0.2893 107 N45 2pz -0.2034 0.1266 -0.0823 0.0122 0.3495 0.0493 0.1137 0.3575 -0.2338 -0.3557 108 N45 2pz -0.0213 0.0766 -0.0394 0.2357 -0.2857 0.1819 -0.1610 0.3958 -0.3666 -0.8965 109 N6 1s -0.0096 0.0025 0.0061 0.0164 0.0015 0.0070 -0.0033 -0.0013 -0.0212 -0.0041 110 N6 2px 0.0284 -0.0278 0.0963 0.1451 0.0869 -0.0025 0.0275 0.1694 0.0479 0.1576 111 N6 2px 0.1061 -0.0395 -0.2561 -0.1568 0.1730 -0.1065 0.2163 0.1635 -0.1544 0.0916 112 N6 2pz -0.0764 0.0565 0.0016 -0.1462 -0.2340 0.0339 -0.1584 -0.2513 -0.0239 -0.1848 113 N6 2pz -0.0090 -0.0313 -0.0452 0.1347 0.1110 0.0130 0.0667 -0.1503 -0.0170 -0.2837 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.0132 0.0334 -0.0203 0.0385 -0.0071 0.0106 0.0472 0.0265 0.0080 -0.0051 2 FE1 1s -0.0824 0.2114 -0.1283 0.2457 -0.0496 0.0736 0.3457 0.2377 0.0460 0.0596 3 FE1 1s 0.1564 -0.4089 0.2535 -0.4450 0.0650 -0.1251 -0.5576 -0.3628 -0.1488 -0.0863 4 FE1 1s 0.0514 -0.2143 0.2433 0.0548 0.1584 -0.3432 0.4817 1.5989 1.2410 -0.4201 5 FE1 1s 0.6407 1.0507 -0.8715 1.5926 2.4186 1.6689 -5.8780 -15.9230 1.3367 -0.3264 6 FE1 1s 0.0011 0.0336 0.0348 -0.0002 0.1398 0.0904 -0.1131 -0.7231 0.8343 0.4644 7 FE1 2px -0.0062 0.0013 -0.0062 -0.0076 -0.0067 -0.0003 -0.0021 -0.0036 -0.0023 0.0000 8 FE1 2px 0.1124 -0.0126 0.1601 0.1460 0.0463 0.0126 0.0154 0.0112 0.0102 -0.0002 9 FE1 2px -0.2191 0.0286 -0.3778 -0.3334 -0.0968 -0.0271 -0.0466 -0.0239 -0.0285 0.0006 10 FE1 2px 0.9723 -0.6039 1.6544 1.8320 0.4726 0.5173 0.2353 0.1881 0.2425 0.1204 11 FE1 2px 0.5095 -0.0747 0.4911 0.4331 0.0581 0.5843 -0.1127 0.1801 0.1264 -0.0180 12 FE1 2pz -0.0004 0.0018 -0.0011 0.0011 0.0048 0.0008 -0.0063 -0.0221 0.0309 -0.0583 13 FE1 2pz 0.0254 -0.0847 0.0563 -0.0673 -0.0347 -0.0132 0.0139 0.0880 -0.0917 0.0373 14 FE1 2pz -0.0692 0.2273 -0.1521 0.1899 0.0748 0.0450 0.0041 -0.2254 0.2639 -0.1323 15 FE1 2pz 0.4213 -0.9024 0.4961 -0.6305 -0.5746 0.0190 -0.0321 1.1889 -3.2434 0.6726 16 FE1 2pz -0.0410 -0.4043 0.2544 -0.4604 -0.5241 -0.5285 0.7899 3.8660 -1.3757 -1.3433 17 FE1 3d0 0.0014 0.0043 -0.0031 0.0065 -0.0048 0.0261 0.0686 0.0010 0.0290 -0.0029 18 FE1 3d0 -0.0052 -0.0396 0.0569 -0.0482 0.0541 -0.1592 -0.4168 -0.0310 -0.0963 0.0393 19 FE1 3d0 -0.3932 0.5322 -0.5184 0.1458 -0.1958 0.8755 3.4347 0.6479 3.2949 -0.6315 20 FE1 3d1+ -0.0272 -0.0048 -0.0068 -0.0083 0.0344 -0.0188 0.0112 0.0067 -0.0061 -0.0004 21 FE1 3d1+ 0.1569 0.0373 0.0182 -0.0020 -0.2231 0.0642 -0.0249 -0.0427 0.0310 0.0152 22 FE1 3d1+ -0.4714 0.6704 -1.6534 -1.3697 1.8847 -0.3746 -0.1490 0.3896 -0.2854 0.1739 23 FE1 3d2+ 0.0199 0.0010 -0.0315 -0.0065 0.0666 -0.0303 0.0180 0.0046 -0.0075 0.0023 24 FE1 3d2+ -0.1142 -0.0148 0.1648 0.0487 -0.3753 0.1891 -0.1297 -0.0245 0.0437 -0.0291 25 FE1 3d2+ 0.1303 0.0397 0.0518 0.3193 2.5056 -0.9896 0.9282 0.2762 -0.2243 0.2559 26 FE1 4f0 -0.0081 0.0354 -0.0266 0.0382 -0.0025 -0.0065 -0.0161 0.0099 -0.0212 -0.0150 27 FE1 4f1+ 0.0164 -0.0069 0.0419 0.0351 -0.0075 0.0010 0.0119 -0.0032 0.0036 0.0056 28 FE1 4f2+ 0.0110 -0.0022 -0.0642 -0.0420 -0.0025 0.0021 -0.0153 0.0016 -0.0046 0.0000 29 FE1 4f3+ -0.0186 0.0493 -0.0345 0.0428 0.0002 0.0103 0.0194 -0.0181 0.0179 -0.0026 30 FE2 1s 0.0082 0.0298 -0.0371 0.0460 0.0014 0.0185 0.0032 -0.0404 -0.0178 -0.0085 31 FE2 1s 0.0524 0.1898 -0.2378 0.2959 0.0169 0.1280 0.0116 -0.3758 -0.1469 0.0588 32 FE2 1s -0.0796 -0.3534 0.4290 -0.5433 0.0050 -0.2225 -0.0640 0.5933 0.3128 -0.0807 33 FE2 1s 0.5509 -0.3504 0.0190 0.2125 0.3767 -0.1712 -1.5242 -1.0881 -1.3693 -0.1943 34 FE2 1s -1.0793 -0.0159 0.0911 -0.8340 -2.7421 -1.3484 6.4784 15.8570 -1.1611 -1.2438 35 FE2 1s 0.0123 -0.0569 -0.0126 -0.0104 -0.1576 -0.0945 0.1315 0.6550 -0.8720 0.3104 36 FE2 2px 0.0067 -0.0069 -0.0018 0.0071 0.0047 0.0098 -0.0010 0.0033 0.0019 -0.0012 37 FE2 2px -0.0941 0.1614 0.0343 -0.1136 -0.0454 -0.0611 0.0037 -0.0082 -0.0048 -0.0008 38 FE2 2px 0.1741 -0.3628 -0.0833 0.2526 0.1068 0.1335 -0.0085 0.0234 0.0155 0.0022 39 FE2 2px -0.7358 1.6153 -0.1256 -1.4723 -0.6181 -0.4330 -0.1899 -0.1343 -0.1330 -0.0201 40 FE2 2px -0.6427 0.4406 0.0716 -0.3971 -0.4932 0.1051 -0.2123 -0.0512 0.0170 -0.0494 41 FE2 2pz -0.0003 0.0002 0.0017 -0.0021 0.0037 -0.0005 -0.0082 -0.0283 0.0365 0.0679 42 FE2 2pz -0.0058 0.0584 -0.0649 0.0753 -0.0411 0.0141 0.0623 0.0787 -0.0896 -0.0385 43 FE2 2pz 0.0129 -0.1667 0.1817 -0.2173 0.1039 -0.0528 -0.1735 -0.1865 0.2653 0.1518 44 FE2 2pz 0.2307 0.4753 -0.6946 0.9775 -0.6123 0.1575 0.2691 1.3986 -3.0306 -0.9218 45 FE2 2pz -0.1800 0.1065 -0.1798 0.0945 -0.7809 -0.1574 1.6624 3.3791 -1.6342 1.0700 46 FE2 3d0 -0.0011 0.0055 -0.0071 0.0081 0.0057 0.0195 0.0115 -0.0381 -0.0409 -0.0040 47 FE2 3d0 0.0357 -0.0786 0.0433 -0.0484 -0.0524 -0.1318 -0.0818 0.2599 0.1840 0.0326 48 FE2 3d0 0.0102 0.7296 -0.5046 0.7516 0.1149 1.3494 0.2598 -2.3464 -4.0369 -0.4717 49 FE2 3d1+ -0.0521 0.0341 0.0073 -0.0279 0.0150 0.0094 -0.0084 0.0110 0.0002 0.0033 50 FE2 3d1+ 0.2772 -0.1330 -0.0642 0.0820 -0.1046 -0.0537 0.0246 -0.0501 0.0005 -0.0200 51 FE2 3d1+ -0.6373 1.9055 0.1879 -1.2376 0.8852 0.7274 -0.4324 0.4899 0.0065 0.0829 52 FE2 3d2+ -0.0276 -0.0112 -0.0168 -0.0082 -0.0197 -0.0645 0.0254 -0.0255 -0.0095 -0.0040 53 FE2 3d2+ 0.1291 0.0958 0.0761 0.0154 0.1169 0.3805 -0.1550 0.1481 0.0546 0.0192 54 FE2 3d2+ 0.1262 -0.2287 -0.2332 -0.2432 -1.2558 -2.2600 0.8760 -0.8925 -0.3039 -0.1561 55 FE2 4f0 0.0034 -0.0355 0.0277 -0.0351 0.0047 0.0034 -0.0045 -0.0047 -0.0256 0.0125 56 FE2 4f1+ 0.0045 0.0333 0.0082 -0.0196 0.0020 -0.0069 0.0004 -0.0004 -0.0013 0.0022 57 FE2 4f2+ 0.0213 0.0557 0.0189 -0.0189 -0.0138 -0.0066 0.0035 -0.0012 0.0003 -0.0033 58 FE2 4f3+ -0.0020 0.0434 -0.0393 0.0492 -0.0146 0.0145 0.0295 0.0027 -0.0170 -0.0060 59 H1 1s 0.1356 -0.0554 0.1417 -0.0555 0.1061 -0.4195 -0.0484 0.0408 -0.0013 0.0228 60 H1 1s -0.3646 0.2171 0.2876 -0.0398 -0.2869 0.1680 -0.1597 0.0391 0.0817 0.3553 61 H23 1s -0.0462 -0.2688 0.1038 -0.1784 -0.0938 0.0004 -0.6262 0.2429 0.1405 -0.0693 62 H23 1s 0.0985 -0.0257 -0.3515 -0.0970 0.0201 -0.2571 0.1622 -0.0862 -0.1075 1.1298 63 O1 1s 0.0540 -0.9572 -0.4020 -0.7110 0.1627 0.3960 -0.2170 0.0150 -0.0227 -0.1125 64 O1 1s 0.1733 -2.2667 -1.0329 -1.6129 0.4017 0.7646 -0.6981 0.1312 -0.0400 -0.2332 65 O1 2px -0.0070 -0.0844 0.1076 -0.1157 0.0243 -0.1298 -0.0611 0.0224 -0.0015 0.0377 66 O1 2px -0.0028 0.5887 -0.4274 0.7062 -0.1449 0.6572 0.4038 -0.1367 -0.0070 -0.2505 67 O1 2px 0.2691 -0.4595 -0.4052 -0.1636 0.2795 0.3045 0.0278 -0.0090 -0.1241 -0.6976 68 O1 2pz -0.2789 -0.0878 0.1080 0.0587 0.0173 -0.0464 0.0211 0.0382 0.0603 0.0098 69 O1 2pz 0.8335 0.4109 -0.4948 -0.4076 -0.1382 0.1246 -0.1012 -0.1858 -0.2859 -0.0465 70 O1 2pz -2.4090 -0.3100 0.2034 -0.8955 -2.3579 -1.4877 1.7783 2.6774 2.3448 -0.2395 71 O1 3d0 -0.0305 0.0733 -0.0502 0.0543 -0.0438 0.0556 -0.0024 -0.0090 0.0055 0.0019 72 O1 3d1+ 0.0690 -0.0378 0.0549 0.0787 0.0456 0.0326 0.0102 -0.0248 0.0584 0.0022 73 O1 3d2+ -0.0342 0.0248 0.0219 -0.0161 -0.0477 0.0958 -0.0108 -0.0089 0.0088 0.0272 74 O23 1s 0.2840 -0.5090 1.6295 -0.9523 0.1880 -0.1899 0.3676 -0.2015 -0.0844 -0.2655 75 O23 1s 0.6092 -1.1063 3.8371 -2.1262 0.3518 -0.6680 0.4765 -0.2728 -0.0955 -0.6235 76 O23 2px -0.0004 0.1449 0.0188 0.1311 -0.0173 -0.0194 0.1485 -0.0674 -0.0162 -0.0526 77 O23 2px 0.0752 -0.8062 0.0788 -0.6973 0.1582 -0.2009 -0.6700 0.2896 0.0629 0.3233 78 O23 2px 0.2355 -0.7913 -1.4399 -0.0042 1.0467 -2.7060 1.1785 -0.5546 -0.4759 0.8748 79 O23 2py -0.0517 0.1644 -0.1761 0.1842 0.0066 0.0621 0.1663 -0.0418 -0.0233 -0.0299 80 O23 2py 0.2542 -0.8751 1.1665 -1.0418 -0.1043 -0.2637 -1.0309 0.3108 0.1602 0.3060 81 O23 2py -0.2129 0.5345 -0.0009 0.1871 -0.8720 1.4499 -1.2012 0.4842 0.3788 1.6808 82 O23 2pz 0.1664 0.0954 -0.0209 -0.1724 0.0259 -0.0223 -0.0341 0.1178 0.1006 0.0225 83 O23 2pz -0.4081 -0.5015 0.1718 0.7774 -0.0632 0.1380 0.1597 -0.4788 -0.4598 -0.0916 84 O23 2pz 1.1653 0.0511 0.3968 -0.7200 1.2889 0.0188 3.2403 7.6377 4.9589 0.2207 85 O23 3d2- 0.0169 -0.1154 -0.1672 -0.0274 0.0762 -0.0998 0.0890 -0.0415 -0.0347 0.0615 86 O23 3d1- 0.0966 -0.1081 0.0540 0.1071 -0.0941 -0.0246 -0.0020 0.0430 -0.0836 -0.0110 87 O23 3d0 -0.0317 0.1302 -0.1108 0.1348 -0.0031 -0.0319 0.0542 -0.0262 -0.0097 0.0196 88 O23 3d1+ 0.0185 0.0701 -0.0279 -0.0487 0.1739 0.0646 -0.0141 0.1036 -0.0549 0.0149 89 O23 3d2+ -0.0101 -0.1730 -0.2535 -0.0393 0.0619 -0.0829 -0.0120 0.0010 -0.0207 -0.0274 90 N12 1s -0.0287 0.0491 -0.0577 -0.0092 0.0187 0.0230 -0.0683 -0.1905 0.1162 -0.6475 91 N12 2px 0.1992 -0.0511 -0.4318 -0.4430 -0.4075 0.2681 -0.0571 -0.0411 0.0382 0.0039 92 N12 2px 0.4489 -0.1229 0.0085 -0.0257 -1.1099 0.5958 0.3117 0.2187 0.3444 -0.1151 93 N12 2py -0.0747 -0.0652 0.0919 -0.0678 0.3074 0.0466 0.2780 -0.0270 0.0428 -0.1047 94 N12 2py -0.1848 0.0685 0.0057 0.0334 0.8513 -0.1291 1.2599 0.6809 0.2797 0.1877 95 N12 2pz -0.0599 0.0967 0.0962 0.2866 -0.0554 -0.1906 -0.4896 -0.0956 -0.1843 -0.1739 96 N12 2pz 0.0055 -0.1451 0.5556 0.3768 -0.4679 -0.4846 -0.7196 0.4785 -0.4564 0.7164 97 N3 1s 0.0192 -0.0074 0.0335 0.0514 -0.0071 -0.0033 0.0001 -0.0868 0.0532 -0.2718 98 N3 2px 0.0923 0.1614 -0.1117 0.1083 0.2725 -0.0363 -0.2281 -0.0554 0.0424 -0.1648 99 N3 2px 0.1227 0.0803 0.0470 0.1347 0.4791 -0.1675 -0.3969 -0.2161 -0.1898 0.3033 100 N3 2pz 0.0660 0.0449 0.0303 0.0967 0.0988 -0.0507 -0.0607 -0.1200 0.0058 -0.1878 101 N3 2pz -0.0334 0.1474 -0.3236 -0.2952 0.4240 -0.1111 -0.5108 0.5314 -0.3232 0.5710 102 N45 1s 0.0128 -0.0102 -0.0200 0.0515 -0.0350 0.0376 0.0610 0.2033 -0.1029 -0.5329 103 N45 2px -0.4745 -0.4281 0.0163 0.1731 0.2580 0.4401 -0.1052 0.0815 -0.0480 0.0111 104 N45 2px -0.7167 0.2371 0.0748 -0.0494 0.5522 0.9333 -0.3595 -0.3197 -0.2767 0.0429 105 N45 2py 0.1756 -0.0833 0.1554 -0.1943 -0.1424 -0.1306 0.0808 -0.1743 -0.0519 -0.0699 106 N45 2py 0.3127 -0.0357 -0.0541 0.0037 -0.3643 -0.4638 0.2177 -1.2519 -0.7520 0.0783 107 N45 2pz -0.1347 -0.2751 0.1824 -0.1152 0.0217 0.0835 0.0081 -0.3946 -0.2363 0.1531 108 N45 2pz -0.1376 -0.3799 0.0308 0.1561 -0.2654 0.2847 0.4569 0.0507 -0.7005 -0.6781 109 N6 1s -0.0296 0.0466 -0.0074 -0.0207 -0.0163 -0.0361 0.0388 0.1002 -0.0501 -0.2579 110 N6 2px -0.0049 -0.2026 -0.1244 0.2507 -0.1227 -0.0248 -0.0320 0.0154 0.0695 0.0079 111 N6 2px -0.0747 -0.0691 -0.0089 -0.0731 -0.3244 -0.5074 0.1559 0.4355 0.2998 -0.0407 112 N6 2pz 0.0628 0.1902 0.1181 -0.2460 0.1695 0.1373 -0.0191 -0.1013 -0.1373 0.1015 113 N6 2pz -0.0808 0.5701 0.1190 -0.3617 0.3311 0.3060 0.1738 0.1315 -0.3616 -0.3369 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0007 -0.0011 0.0073 -0.0036 0.0119 0.0000 0.0053 0.0011 0.0046 -0.0139 2 FE1 1s -0.0432 0.0196 -0.1341 0.0761 -0.0084 -0.0079 -0.0280 -0.0109 -0.0378 0.0512 3 FE1 1s 0.0825 -0.0357 0.2543 -0.1465 0.0063 0.0077 0.0712 0.0288 0.0866 -0.1275 4 FE1 1s -0.2764 0.0080 -0.5104 0.2934 0.6969 0.0082 -0.6013 -0.0937 -1.0042 0.5135 5 FE1 1s 1.2678 -0.2137 5.5652 -2.6263 -0.6095 2.5341 -0.7105 -1.3633 4.7099 -1.3510 6 FE1 1s -0.0105 0.1098 0.0459 0.0702 -0.4461 0.2030 -0.0252 -0.1823 0.3280 0.0915 7 FE1 2px 0.0202 -0.0091 0.0040 0.0337 0.0119 0.0443 0.0299 -0.0346 -0.0009 -0.0928 8 FE1 2px 0.0032 0.0044 -0.0031 -0.0115 0.0019 0.0034 0.0042 -0.0038 0.0010 -0.0219 9 FE1 2px 0.0067 -0.0163 0.0143 0.0721 0.0078 0.0440 0.0341 -0.0370 -0.0085 -0.0640 10 FE1 2px 0.2741 0.2385 -0.1704 -0.6340 0.0955 0.1234 -0.0887 0.2035 0.0730 0.3467 11 FE1 2px -0.5432 -0.1005 0.0908 0.1143 -0.1220 -0.2725 -0.1253 0.2339 -0.1133 0.0977 12 FE1 2pz 0.0036 -0.0026 0.0304 -0.0150 0.0654 0.0034 -0.0022 -0.0102 0.0465 -0.0005 13 FE1 2pz -0.0005 -0.0061 0.0051 -0.0028 0.0005 -0.0092 0.0112 0.0010 0.0113 -0.0032 14 FE1 2pz 0.0064 0.0161 0.0155 -0.0084 0.0758 0.0358 -0.0421 -0.0172 0.0281 0.0088 15 FE1 2pz -0.1166 -0.2639 -0.1503 0.1572 -0.7220 -0.2986 0.4499 0.0433 0.1921 0.1412 16 FE1 2pz -0.0203 -0.2343 -0.5735 0.0705 1.0237 -0.9269 0.6195 0.6523 -0.7958 -0.2470 17 FE1 3d0 0.0010 -0.0016 0.0080 -0.0073 0.0032 -0.0028 -0.0025 0.0026 -0.0067 -0.0014 18 FE1 3d0 0.0007 0.0051 -0.0327 0.0373 -0.0059 0.0467 -0.0108 -0.0299 0.0642 0.0243 19 FE1 3d0 -0.2654 0.3543 -0.4884 -0.0051 -0.1170 -1.3484 0.7863 0.7070 -1.7181 -0.5422 20 FE1 3d1+ -0.0230 -0.0005 0.0022 0.0055 -0.0019 -0.0009 0.0031 0.0038 -0.0013 0.0062 21 FE1 3d1+ 0.1587 0.0097 -0.0083 -0.0227 0.0209 0.0158 -0.0437 -0.0573 0.0208 -0.0755 22 FE1 3d1+ -0.4201 0.3375 0.1743 0.3882 -0.0545 0.3881 0.0328 0.9533 0.0206 -0.4242 23 FE1 3d2+ 0.0175 -0.0051 -0.0049 0.0054 0.0005 0.0086 0.0016 -0.0005 0.0011 -0.0065 24 FE1 3d2+ -0.1212 0.0057 0.0249 -0.0214 -0.0072 -0.0583 0.0275 -0.0249 -0.0212 0.0697 25 FE1 3d2+ 0.4047 0.2275 -0.1274 -0.2408 -0.1407 0.0339 -0.6423 1.3514 0.2032 -0.1451 26 FE1 4f0 0.0014 -0.0015 0.0042 -0.0016 0.0107 0.0055 -0.0047 -0.0015 0.0040 -0.0012 27 FE1 4f1+ 0.0144 0.0148 -0.0011 -0.0169 0.0014 0.0018 -0.0054 0.0091 0.0016 -0.0078 28 FE1 4f2+ -0.0047 0.0087 0.0049 0.0056 -0.0003 0.0006 0.0078 0.0047 -0.0027 0.0032 29 FE1 4f3+ -0.0002 0.0033 0.0006 -0.0014 -0.0031 -0.0022 0.0029 0.0030 -0.0036 -0.0043 30 FE2 1s 0.0012 -0.0020 0.0010 -0.0021 0.0215 -0.0067 0.0078 0.0072 0.0002 -0.0023 31 FE2 1s 0.0030 -0.0071 0.0792 -0.0368 -0.0511 0.0501 -0.0499 -0.0255 -0.0018 0.0014 32 FE2 1s -0.0064 0.0164 -0.1566 0.0730 0.0921 -0.1099 0.1178 0.0575 0.0155 -0.0091 33 FE2 1s 0.1076 -0.1641 0.6878 -0.2604 0.5391 0.8891 -0.9723 -0.4586 0.5481 0.2266 34 FE2 1s -0.9980 0.0201 -4.7765 1.9934 2.4588 -2.9589 0.9903 1.7237 -4.3046 0.5999 35 FE2 1s -0.0700 -0.0654 -0.3150 0.1236 -0.1939 -0.1348 0.0104 0.1067 -0.4392 0.0973 36 FE2 2px 0.0248 -0.0192 -0.0074 0.0146 0.0057 0.0283 0.0299 0.0157 0.0084 0.0330 37 FE2 2px -0.0032 0.0094 0.0076 0.0092 0.0024 0.0007 0.0065 0.0028 0.0031 0.0117 38 FE2 2px 0.0362 -0.0386 -0.0291 -0.0131 0.0014 0.0357 0.0231 0.0141 0.0013 0.0136 39 FE2 2px -0.1819 0.3098 0.2701 0.2493 0.0416 -0.0522 0.1778 -0.1224 -0.0838 0.0025 40 FE2 2px -0.0867 -0.2131 -0.1722 -0.1994 0.0023 0.0711 -0.0059 -0.2650 0.1438 -0.1064 41 FE2 2pz -0.0029 0.0072 -0.0178 0.0176 -0.0816 0.0152 0.0034 -0.0237 0.0572 0.0231 42 FE2 2pz -0.0006 -0.0041 0.0047 -0.0020 -0.0125 0.0106 -0.0087 -0.0065 0.0079 0.0103 43 FE2 2pz -0.0010 0.0183 -0.0326 0.0259 -0.0648 -0.0129 0.0339 -0.0111 0.0619 0.0000 44 FE2 2pz 0.0422 -0.2656 0.2746 -0.1555 0.7316 0.2767 -0.3810 -0.0155 0.0014 0.0840 45 FE2 2pz -0.3590 -0.0474 -1.3539 0.6669 -0.2785 -0.2682 -0.3337 0.1694 -1.5039 0.5621 46 FE2 3d0 -0.0014 -0.0006 -0.0050 0.0016 0.0084 -0.0003 0.0001 -0.0008 0.0065 0.0008 47 FE2 3d0 0.0048 -0.0003 0.0142 -0.0041 -0.0371 -0.0005 -0.0029 0.0067 -0.0814 0.0057 48 FE2 3d0 0.1740 -0.2622 0.6909 -0.3012 -0.0298 0.2555 0.1816 -0.2446 2.4981 -0.2662 49 FE2 3d1+ 0.0122 0.0060 0.0087 0.0185 -0.0014 -0.0043 -0.0055 0.0076 0.0036 -0.0009 50 FE2 3d1+ -0.0903 -0.0224 -0.0431 -0.1037 0.0067 0.0058 0.0301 -0.0728 -0.0228 0.0135 51 FE2 3d1+ -0.0462 -0.2159 0.1317 0.7618 -0.0737 0.3993 0.0254 0.9213 -0.0129 -0.4292 52 FE2 3d2+ 0.0113 -0.0031 0.0074 0.0120 0.0013 -0.0048 -0.0013 0.0007 0.0030 0.0047 53 FE2 3d2+ -0.0775 0.0045 -0.0456 -0.0615 -0.0070 0.0436 0.0202 0.0142 -0.0195 -0.0342 54 FE2 3d2+ 0.1994 0.3388 0.3451 -0.0211 0.0403 -0.9120 -0.4671 -1.0553 0.1223 0.2959 55 FE2 4f0 0.0005 -0.0004 -0.0001 -0.0008 -0.0054 0.0009 0.0007 -0.0013 0.0026 0.0005 56 FE2 4f1+ 0.0015 0.0162 0.0079 0.0014 -0.0005 -0.0088 -0.0005 -0.0075 0.0002 0.0037 57 FE2 4f2+ -0.0065 -0.0103 0.0015 0.0093 -0.0021 -0.0009 -0.0045 0.0072 0.0009 -0.0012 58 FE2 4f3+ -0.0005 -0.0009 -0.0015 0.0003 -0.0021 -0.0028 0.0040 0.0009 0.0070 -0.0011 59 H1 1s 0.3733 0.1484 0.0937 0.0253 0.2357 0.2227 0.1622 -0.0540 -0.0693 0.1200 60 H1 1s -1.4860 -0.6592 -0.4432 -0.0225 -1.2334 -1.1655 -0.9974 0.2682 0.4001 -0.7127 61 H23 1s -0.3438 -0.1892 0.0414 -0.1014 0.2450 -0.0413 -0.4920 -0.0096 0.0456 -0.1134 62 H23 1s 1.4231 0.7921 -0.3231 0.5292 -1.2973 0.4162 2.6682 -0.0150 -0.3850 0.7628 63 O1 1s -0.0215 0.0052 0.0143 0.0086 0.0200 0.0576 0.3024 -0.0018 0.0443 -0.1010 64 O1 1s 0.1252 0.1203 0.0843 0.0385 0.2248 0.3794 0.9712 -0.0810 0.0175 -0.1750 65 O1 2px 0.0395 0.0170 0.0054 0.0114 -0.0095 -0.0133 0.0063 0.0041 0.0111 -0.0138 66 O1 2px -0.0922 -0.0124 0.0153 -0.0716 0.1677 0.1411 0.0287 -0.0384 -0.0956 0.1462 67 O1 2px 1.6188 0.7848 0.5197 0.0110 1.3642 1.2552 1.4813 -0.2422 -0.3549 0.5901 68 O1 2pz 0.0163 0.0027 -0.0241 -0.0063 0.0050 0.0064 -0.0011 0.0276 0.0144 0.0295 69 O1 2pz -0.0802 -0.0091 0.1707 0.0456 -0.0394 -0.0387 0.0219 -0.1646 -0.1550 -0.2316 70 O1 2pz -0.1833 0.2666 -1.1113 0.5316 0.3514 -1.0793 0.4133 -0.1796 -1.3015 0.9137 71 O1 3d0 0.0196 -0.0297 -0.0064 0.0289 0.0009 0.0277 0.0247 -0.0074 -0.0057 -0.0027 72 O1 3d1+ -0.0086 0.0017 0.0001 0.0024 -0.0053 -0.0095 -0.0063 -0.0041 0.0058 0.0051 73 O1 3d2+ 0.0082 -0.0176 -0.0090 0.0168 -0.0242 0.0013 0.0054 0.0007 0.0029 -0.0025 74 O23 1s 0.0276 -0.0199 0.0772 -0.1002 -0.0402 -0.3734 0.0211 0.1303 0.2251 -0.0956 75 O23 1s -0.0894 -0.1740 0.2253 -0.3035 0.0669 -1.0017 -0.4352 0.3437 0.6115 -0.3161 76 O23 2px -0.0161 -0.0382 0.0010 0.0077 0.0076 -0.0085 -0.0277 -0.0001 -0.0016 0.0083 77 O23 2px 0.0968 0.2451 -0.0072 -0.0527 -0.1213 0.0040 0.2310 0.0116 0.0026 -0.0016 78 O23 2px 1.3044 0.5656 -0.1138 0.3983 -0.6280 0.2206 0.9658 0.0390 -0.2294 0.7934 79 O23 2py 0.0469 0.0521 0.0129 -0.0008 0.0182 0.0183 -0.0317 -0.0053 -0.0105 -0.0065 80 O23 2py -0.1162 -0.1966 -0.0947 0.0550 -0.2227 -0.0556 0.3742 0.0211 0.0213 0.1097 81 O23 2py 1.0051 0.7256 -0.4477 0.5767 -1.1846 1.0074 2.4640 -0.2843 -0.7393 0.7435 82 O23 2pz -0.0227 0.0095 -0.0343 0.0411 0.0087 0.0042 -0.0056 -0.0303 0.0123 -0.0150 83 O23 2pz 0.1227 -0.0554 0.2156 -0.2833 -0.0758 -0.0258 0.0183 0.2239 -0.1688 0.0910 84 O23 2pz -0.7499 0.4753 -2.7887 1.2122 0.3982 -1.1804 0.3577 1.3708 -3.0365 -0.3773 85 O23 3d2- 0.0018 0.0442 -0.0085 -0.0045 -0.0419 -0.0033 0.0231 -0.0015 -0.0012 0.0059 86 O23 3d1- -0.0103 -0.0081 0.0084 -0.0024 0.0014 -0.0339 -0.0023 -0.0305 -0.0204 0.0145 87 O23 3d0 -0.0235 0.0350 0.0003 -0.0244 -0.0113 -0.0220 -0.0328 0.0050 0.0020 0.0023 88 O23 3d1+ -0.0013 -0.0031 -0.0131 0.0065 -0.0034 0.0287 -0.0068 0.0632 -0.0024 -0.0211 89 O23 3d2+ 0.0238 0.0292 0.0154 -0.0052 0.0306 0.0080 0.0018 -0.0008 0.0008 -0.0057 90 N12 1s 0.6103 0.1395 -0.9829 0.1401 -0.1583 -0.0440 -0.4176 -0.0918 -0.0243 0.0801 91 N12 2px 0.0558 0.2458 0.0164 -0.1689 0.0260 -0.0385 -0.1965 0.4493 0.1393 0.5379 92 N12 2px -0.1027 -0.4870 -0.2511 0.2915 -0.0791 -0.1847 0.5066 -1.3195 -0.5531 -1.1893 93 N12 2py -0.0060 -0.2799 -0.1669 0.2152 0.0542 0.1338 -0.0849 -0.4372 0.0721 0.0945 94 N12 2py 0.1186 0.6233 -0.0763 -0.3199 -0.2539 -0.4640 0.2058 1.4045 -0.4926 -0.2452 95 N12 2pz 0.1022 0.2316 -0.0932 -0.1058 -0.2127 -0.2228 0.1962 0.2555 -0.1974 -0.4655 96 N12 2pz -0.0126 -0.4183 -0.2455 0.3778 0.3474 0.8149 -0.7679 -0.9588 0.7058 1.4456 97 N3 1s -0.6362 0.5460 -0.0918 0.3710 0.0961 0.3119 0.0877 0.0483 0.0065 0.0313 98 N3 2px -0.1214 -0.2171 0.0397 0.0281 -0.0844 -0.2905 0.1820 -0.0087 -0.1260 0.3005 99 N3 2px 0.4043 0.3535 0.0482 -0.1898 0.2499 0.8049 -0.5426 0.0788 0.5300 -0.6477 100 N3 2pz -0.1443 -0.0001 0.0189 0.0702 -0.0235 -0.1046 0.1427 -0.0058 -0.0519 0.1297 101 N3 2pz -0.0357 0.1066 -0.1779 0.1677 -0.0106 0.5066 -0.4627 0.0827 0.2165 -0.1482 102 N45 1s 0.3370 0.0086 0.8356 0.4478 -0.6722 0.2552 -0.4283 0.0116 -0.1010 0.0098 103 N45 2px 0.0219 0.2918 0.1050 -0.1600 -0.0097 -0.1758 -0.1677 -0.3843 -0.2307 -0.0256 104 N45 2px -0.0474 -0.5810 -0.0397 0.4387 -0.1246 0.6169 0.3649 1.1666 0.7643 -0.0537 105 N45 2py -0.0104 -0.3344 0.0243 0.1679 -0.0616 0.2954 -0.0907 0.3068 -0.2815 -0.0013 106 N45 2py 0.1613 0.6240 0.3268 -0.3524 -0.0548 -0.6643 0.0649 -1.0414 1.1022 0.0561 107 N45 2pz -0.0867 -0.2293 -0.1286 -0.0362 0.2107 0.1935 -0.1666 0.1233 -0.5379 -0.0016 108 N45 2pz 0.1311 0.3052 0.1084 -0.1360 -0.0696 -0.6000 0.5952 -0.3652 1.8736 -0.0741 109 N6 1s -0.2394 -0.0312 -0.0734 -0.7561 -0.3119 0.4259 0.0902 -0.1824 -0.0646 0.0773 110 N6 2px 0.0077 -0.1345 -0.0478 0.1254 0.0195 -0.0154 0.0464 0.0850 0.1328 -0.0923 111 N6 2px 0.0250 0.2919 0.0640 -0.0220 0.0791 -0.1719 -0.1429 -0.1589 -0.5626 0.2508 112 N6 2pz 0.0495 0.2054 0.0925 0.0224 0.1168 -0.1061 -0.1299 -0.1079 -0.2196 0.1034 113 N6 2pz -0.0410 -0.3368 -0.1106 0.1639 -0.0735 0.1354 0.3833 0.4315 0.8139 -0.3607 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0082 -0.0523 0.0029 -0.0074 0.0006 -0.0089 -0.0207 0.0238 0.5538 -1.6209 2 FE1 1s -0.0090 0.0457 0.0026 -0.0293 -0.0259 -0.0190 -0.0191 0.0207 0.5582 -1.6888 3 FE1 1s 0.0288 -0.1598 -0.0028 0.0552 0.0489 0.0225 0.0094 -0.0090 -0.3364 1.0954 4 FE1 1s -0.3855 1.4321 0.0054 -0.2004 -0.1467 -0.0110 -0.0011 -0.1309 0.2620 -1.0600 5 FE1 1s 0.0363 -0.1691 0.2687 -1.5745 0.0061 -0.2823 0.3466 1.3982 0.2165 -0.0025 6 FE1 1s 0.0168 -0.0093 0.0444 -0.1500 0.0791 0.0469 0.0886 0.1164 0.0163 -0.3313 7 FE1 2px 0.0197 -0.0078 0.4018 0.0667 -0.6834 0.9325 0.1865 0.0887 0.0014 -0.0023 8 FE1 2px 0.0117 -0.0040 0.2716 0.0455 -0.4708 0.6436 0.1333 0.0711 0.0010 -0.0020 9 FE1 2px -0.0090 0.0028 -0.1528 -0.0261 0.2824 -0.3885 -0.0843 -0.0645 -0.0005 0.0017 10 FE1 2px 0.0211 -0.1257 -0.1518 -0.0104 -0.2035 0.3002 0.7407 0.2921 -0.0050 0.0011 11 FE1 2px -0.0801 0.3076 0.5357 0.1495 0.0512 -0.0094 -1.5691 3.1438 -0.0378 0.0613 12 FE1 2pz 0.0017 0.0259 -0.0026 0.7799 0.8059 0.5339 0.0212 -0.0419 -0.0056 0.0094 13 FE1 2pz 0.0019 0.0072 -0.0015 0.5382 0.5606 0.3720 0.0153 -0.0328 -0.0089 0.0191 14 FE1 2pz -0.0035 0.0169 0.0013 -0.3320 -0.3446 -0.2299 -0.0100 0.0274 0.0154 -0.0492 15 FE1 2pz 0.1286 -0.2955 -0.0576 0.6928 0.3069 0.2078 0.0451 -0.0593 0.0598 0.5053 16 FE1 2pz 0.1763 -0.8828 -0.1156 0.4286 -0.2065 -0.1216 -0.2322 -0.4751 -0.1326 0.4840 17 FE1 3d0 -0.0019 0.0025 -0.0006 0.0042 0.0015 0.0013 0.0011 -0.0010 0.0034 0.0091 18 FE1 3d0 0.0198 -0.0487 0.0090 -0.0476 0.0109 0.0056 -0.0076 0.0111 -0.0352 -0.0473 19 FE1 3d0 -0.3942 1.0912 -0.0196 -0.0929 -0.1962 -0.0700 0.0308 -0.2453 -0.0212 -0.3554 20 FE1 3d1+ 0.0015 0.0029 -0.0021 -0.0001 -0.0001 0.0010 -0.0048 0.0030 0.0001 -0.0002 21 FE1 3d1+ -0.0181 -0.0338 0.0227 0.0010 -0.0011 -0.0040 0.0145 -0.0215 -0.0009 0.0020 22 FE1 3d1+ 0.4078 0.1015 -0.0052 -0.0018 0.0862 -0.1334 0.1266 -0.5939 0.0063 -0.0112 23 FE1 3d2+ 0.0041 -0.0008 -0.0002 0.0000 -0.0002 0.0005 -0.0006 -0.0036 0.0000 -0.0002 24 FE1 3d2+ -0.0369 0.0137 -0.0090 -0.0018 0.0013 -0.0030 0.0092 0.0134 0.0007 0.0004 25 FE1 3d2+ 0.5165 0.0947 0.1962 0.0645 -0.0431 0.1015 -0.4509 0.7176 -0.0126 0.0032 26 FE1 4f0 0.0002 0.0003 -0.0009 0.0065 -0.0003 -0.0011 -0.0006 0.0007 0.0053 0.0006 27 FE1 4f1+ 0.0000 -0.0017 -0.0035 -0.0005 -0.0001 0.0000 0.0033 -0.0005 -0.0001 0.0002 28 FE1 4f2+ -0.0005 0.0034 0.0019 0.0005 0.0012 -0.0019 -0.0020 0.0044 0.0000 0.0000 29 FE1 4f3+ 0.0001 -0.0022 0.0002 -0.0020 -0.0021 -0.0016 -0.0010 0.0001 0.0018 -0.0036 30 FE2 1s 0.0100 -0.0502 -0.0032 0.0162 -0.0041 -0.0039 -0.0061 0.0197 1.6274 0.5619 31 FE2 1s -0.0155 0.0221 -0.0093 0.0431 -0.0232 -0.0169 -0.0035 0.0182 1.6842 0.5997 32 FE2 1s 0.0445 -0.1034 0.0146 -0.0714 0.0365 0.0256 -0.0010 -0.0089 -1.0727 -0.4077 33 FE2 1s -0.2435 1.1233 -0.0325 0.2098 -0.0350 -0.0340 0.0608 0.0777 0.9958 0.4278 34 FE2 1s -0.1135 0.4347 -0.3274 1.6546 -0.3678 -0.0179 -0.4091 -1.3081 -0.6954 0.2388 35 FE2 1s 0.0308 -0.1550 -0.0350 0.1140 0.0328 0.0400 0.0001 -0.2053 0.0740 0.2859 36 FE2 2px -0.1162 -0.0212 1.1385 0.1330 0.1347 -0.4090 0.1218 -0.1658 0.0022 0.0006 37 FE2 2px -0.0388 -0.0074 0.7816 0.0902 0.0955 -0.2857 0.0860 -0.1298 0.0018 0.0004 38 FE2 2px -0.0622 -0.0108 -0.4636 -0.0516 -0.0629 0.1796 -0.0505 0.1078 -0.0016 -0.0002 39 FE2 2px 0.5192 0.1113 0.2044 0.0038 0.1764 -0.3450 0.6548 -0.4422 0.0094 -0.0042 40 FE2 2px 0.1398 0.0201 0.1360 -0.0743 -0.2457 0.3647 -2.2064 -2.7597 0.0253 -0.0396 41 FE2 2pz 0.0159 -0.0064 -0.1941 0.9548 -0.6309 -0.4402 -0.0259 -0.0162 0.0028 0.0002 42 FE2 2pz 0.0057 0.0018 -0.1359 0.6640 -0.4431 -0.3086 -0.0190 -0.0124 0.0148 0.0034 43 FE2 2pz 0.0073 -0.0145 0.0857 -0.4160 0.2787 0.1931 0.0131 0.0112 -0.0440 -0.0164 44 FE2 2pz -0.0324 0.2037 -0.1309 0.7820 -0.2077 -0.1541 0.0106 -0.0188 0.3264 0.3579 45 FE2 2pz -0.2057 0.7256 -0.0883 0.3748 0.0550 0.1341 -0.1083 -0.6039 0.0426 0.3923 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0014 0.0007 0.0000 0.0009 -0.0053 -0.0086 47 FE2 3d0 0.0008 -0.0454 -0.0026 0.0428 0.0135 0.0121 -0.0050 -0.0072 0.0166 0.0583 48 FE2 3d0 0.0880 0.6728 -0.0512 0.1075 -0.0746 -0.1422 0.1563 0.1303 0.2677 0.2508 49 FE2 3d1+ -0.0057 -0.0011 0.0013 0.0002 -0.0016 0.0025 0.0020 -0.0012 0.0000 -0.0001 50 FE2 3d1+ 0.0383 0.0059 -0.0170 -0.0031 0.0115 -0.0166 -0.0064 -0.0095 0.0001 0.0000 51 FE2 3d1+ 0.4721 0.1916 0.1226 0.0080 0.0500 -0.0765 -0.3832 -0.5739 0.0045 -0.0105 52 FE2 3d2+ -0.0036 -0.0007 0.0006 0.0000 0.0001 -0.0006 0.0010 0.0018 0.0000 0.0001 53 FE2 3d2+ 0.0218 0.0084 -0.0103 -0.0006 0.0027 -0.0003 -0.0041 -0.0092 -0.0002 -0.0004 54 FE2 3d2+ 0.2426 -0.0946 0.1674 -0.0209 -0.0562 0.0397 -0.5085 -0.6725 0.0086 -0.0051 55 FE2 4f0 0.0013 -0.0011 0.0008 0.0055 0.0017 0.0004 0.0008 -0.0004 -0.0025 0.0047 56 FE2 4f1+ -0.0026 -0.0004 -0.0028 0.0013 0.0002 -0.0024 0.0024 0.0001 0.0001 0.0001 57 FE2 4f2+ 0.0028 0.0001 0.0005 -0.0011 0.0021 -0.0016 0.0018 0.0033 0.0002 0.0000 58 FE2 4f3+ 0.0011 -0.0025 0.0002 0.0019 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0.1419 82 O23 2pz 0.0304 0.0089 0.0020 0.0103 0.0037 -0.0007 -0.0034 0.0010 -0.0087 -0.0168 83 O23 2pz -0.2175 -0.0694 -0.0549 0.0484 -0.0506 0.0669 0.0065 -0.0108 0.0923 0.1926 84 O23 2pz 0.3539 0.6618 0.0297 0.4006 -0.0241 0.0789 0.0455 1.2250 -0.3163 -0.4968 85 O23 3d2- 0.0042 -0.0394 -0.0123 -0.0026 0.0092 -0.0026 0.0088 0.0021 -0.0149 0.0072 86 O23 3d1- -0.0102 0.0009 -0.0054 0.0103 -0.0048 0.0047 0.0043 0.0142 0.0177 0.0345 87 O23 3d0 0.0078 0.0111 -0.0023 0.0013 -0.0164 -0.0119 0.0057 -0.0024 0.0036 -0.0037 88 O23 3d1+ 0.0112 0.0041 0.0075 0.0090 0.0085 -0.0129 -0.0028 0.0198 0.0097 0.0196 89 O23 3d2+ -0.0146 0.0156 -0.0162 -0.0003 0.0025 -0.0078 0.0312 -0.0020 0.0086 -0.0046 90 N12 1s -0.0358 0.0411 0.0117 -0.0222 -0.0203 -0.0188 -0.0611 0.1390 -0.0025 -0.0012 91 N12 2px 0.1678 0.0031 0.0516 0.0058 -0.0230 0.0439 -0.0935 0.0930 0.0001 -0.0011 92 N12 2px -0.5540 0.0374 -0.2451 0.0129 0.0850 -0.1274 0.5885 -0.5384 0.0186 -0.0673 93 N12 2py -0.0319 -0.0855 -0.0109 -0.0035 0.0138 0.0022 0.0149 0.0280 0.0028 0.0003 94 N12 2py 0.1301 0.4271 0.0271 0.1087 -0.0461 0.0778 0.0057 -0.1930 0.0189 -0.1251 95 N12 2pz -0.0842 0.1006 0.0058 0.0247 0.0050 -0.0109 -0.0293 0.0075 0.0048 0.0113 96 N12 2pz 0.1958 -0.3878 -0.0582 -0.0316 0.0429 0.1343 0.2649 -0.1431 0.0012 -0.1270 97 N3 1s 0.0365 -0.0113 -0.0118 -0.0245 -0.0241 -0.0094 0.0455 -0.1519 -0.0007 0.0015 98 N3 2px 0.0003 0.1239 0.0140 -0.0036 -0.0313 0.0231 -0.0152 0.0281 -0.0001 -0.0035 99 N3 2px 0.0940 -0.4365 -0.0692 -0.0667 0.0312 -0.0467 0.2385 -0.2408 -0.0161 0.0789 100 N3 2pz 0.0177 0.0215 -0.0108 -0.0039 -0.0122 0.0029 0.0308 -0.0666 0.0017 0.0044 101 N3 2pz 0.0610 -0.0209 0.0891 0.0419 0.1015 -0.0115 -0.2487 0.3896 -0.0024 -0.0538 102 N45 1s 0.0436 0.0624 -0.0095 0.0260 -0.0163 0.0009 -0.0783 -0.1198 0.0173 -0.0025 103 N45 2px 0.5391 0.0549 0.0689 0.0012 0.0010 -0.0023 -0.0934 -0.0881 0.0031 -0.0021 104 N45 2px -1.2238 -0.0292 -0.2445 -0.0603 0.0543 -0.0421 0.6176 0.4469 0.0532 0.0404 105 N45 2py -0.0374 -0.0443 -0.0108 0.0048 0.0122 0.0021 0.0102 -0.0077 0.0026 -0.0048 106 N45 2py 0.1364 0.2102 0.0927 -0.1137 0.0126 -0.0403 0.0957 0.1108 0.1032 0.0751 107 N45 2pz 0.2673 -0.0201 0.0060 0.0340 0.0046 -0.0184 0.0282 0.0152 -0.0036 0.0091 108 N45 2pz -0.5656 0.1230 -0.0587 -0.0300 -0.1070 0.0439 -0.2104 -0.1360 -0.0406 -0.0800 109 N6 1s -0.0669 0.0341 0.0046 0.0187 -0.0005 -0.0140 0.0941 0.1335 0.0074 0.0015 110 N6 2px 0.2624 0.0880 0.0221 -0.0003 0.0010 -0.0142 -0.0316 -0.0413 -0.0018 0.0010 111 N6 2px -0.5593 -0.2880 -0.0547 0.0644 0.0109 -0.0232 0.3253 0.2403 -0.0592 -0.0340 112 N6 2pz -0.3291 -0.1200 -0.0108 0.0146 -0.0189 0.0232 -0.0569 -0.0435 -0.0012 0.0048 113 N6 2pz 0.8109 0.3423 0.0394 0.0069 0.0583 -0.1556 0.3663 0.2933 -0.0238 -0.0384 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1720 0.0412 0.0707 2 FE1 1s 0.1824 0.0508 0.0918 3 FE1 1s -0.1140 -0.0477 -0.0856 4 FE1 1s 0.4870 0.1641 0.4113 5 FE1 1s -8.9972 1.6644 -6.8362 6 FE1 1s -0.9593 -0.1938 -5.0414 7 FE1 2px 0.0173 0.0017 0.0021 8 FE1 2px 0.0145 0.0012 0.0017 9 FE1 2px -0.0131 -0.0004 -0.0014 10 FE1 2px 0.0715 0.0202 0.0207 11 FE1 2px 0.2919 -0.1951 -0.0130 12 FE1 2pz 0.0577 -0.0156 0.0018 13 FE1 2pz 0.0451 -0.0133 0.0017 14 FE1 2pz -0.0374 0.0137 -0.0033 15 FE1 2pz 0.0766 -0.0054 0.1156 16 FE1 2pz 4.1848 -0.4631 3.7906 17 FE1 3d0 -0.0021 0.0002 -0.0008 18 FE1 3d0 0.0101 -0.0093 0.0017 19 FE1 3d0 0.1738 0.1627 0.2268 20 FE1 3d1+ 0.0002 -0.0003 0.0000 21 FE1 3d1+ -0.0028 0.0010 0.0011 22 FE1 3d1+ -0.0734 0.0444 -0.0086 23 FE1 3d2+ -0.0012 0.0001 -0.0006 24 FE1 3d2+ 0.0085 -0.0004 0.0032 25 FE1 3d2+ -0.0080 -0.0283 -0.0332 26 FE1 4f0 0.0012 -0.0010 -0.0001 27 FE1 4f1+ -0.0005 0.0003 0.0002 28 FE1 4f2+ 0.0004 -0.0002 -0.0001 29 FE1 4f3+ 0.0028 -0.0010 0.0007 30 FE2 1s -0.0759 0.0381 -0.0265 31 FE2 1s -0.0861 0.0496 -0.0392 32 FE2 1s 0.0596 -0.0502 0.0425 33 FE2 1s -0.5065 0.1914 -0.3566 34 FE2 1s 8.8248 0.2862 7.1430 35 FE2 1s 1.1108 -1.7345 4.7246 36 FE2 2px -0.0023 0.0054 0.0035 37 FE2 2px -0.0022 0.0048 0.0027 38 FE2 2px 0.0029 -0.0050 -0.0016 39 FE2 2px 0.0001 0.0568 0.0084 40 FE2 2px -0.3412 -0.0068 -0.0142 41 FE2 2pz 0.0336 0.0094 0.0064 42 FE2 2pz 0.0274 0.0069 0.0061 43 FE2 2pz -0.0268 -0.0044 -0.0095 44 FE2 2pz 0.0883 -0.0852 0.1185 45 FE2 2pz 4.2608 -0.3134 3.8833 46 FE2 3d0 0.0015 0.0000 0.0019 47 FE2 3d0 -0.0104 -0.0100 -0.0117 48 FE2 3d0 -0.0976 0.2152 -0.1110 49 FE2 3d1+ -0.0003 0.0007 -0.0004 50 FE2 3d1+ 0.0016 -0.0034 0.0024 51 FE2 3d1+ -0.0721 0.0243 -0.0088 52 FE2 3d2+ -0.0007 -0.0001 -0.0004 53 FE2 3d2+ 0.0036 0.0006 0.0022 54 FE2 3d2+ -0.0892 -0.0157 -0.0101 55 FE2 4f0 0.0012 0.0007 0.0001 56 FE2 4f1+ 0.0002 0.0003 0.0000 57 FE2 4f2+ 0.0006 0.0001 0.0001 58 FE2 4f3+ -0.0022 -0.0013 -0.0006 59 H1 1s 0.0028 0.0078 0.0005 60 H1 1s -0.0508 -0.1667 -0.0414 61 H23 1s 0.0026 0.0146 -0.0016 62 H23 1s 0.0252 -0.2185 -0.0286 63 O1 1s 0.0119 -0.0253 -0.0004 64 O1 1s 0.0404 -0.0408 0.0036 65 O1 2px -0.0026 0.0031 -0.0010 66 O1 2px 0.0220 0.0026 0.0121 67 O1 2px 0.0868 0.4916 0.1040 68 O1 2pz -0.0029 -0.0007 0.0031 69 O1 2pz 0.0284 0.0041 -0.0181 70 O1 2pz 0.3101 -0.0498 0.5866 71 O1 3d0 0.0000 -0.0014 -0.0004 72 O1 3d1+ 0.0043 0.0011 -0.0022 73 O1 3d2+ -0.0006 -0.0014 -0.0010 74 O23 1s -0.0032 -0.0688 -0.0152 75 O23 1s -0.0039 -0.1481 -0.0383 76 O23 2px -0.0012 -0.0019 -0.0007 77 O23 2px 0.0016 -0.0086 -0.0016 78 O23 2px -0.0126 -0.2069 -0.0717 79 O23 2py 0.0009 -0.0062 0.0005 80 O23 2py -0.0027 0.0116 -0.0089 81 O23 2py 0.1066 -0.5316 -0.0612 82 O23 2pz -0.0043 -0.0014 0.0064 83 O23 2pz 0.0491 0.0067 -0.0386 84 O23 2pz 1.0756 -0.2129 1.1643 85 O23 3d2- -0.0030 -0.0035 -0.0019 86 O23 3d1- 0.0005 -0.0041 0.0046 87 O23 3d0 0.0003 -0.0016 0.0000 88 O23 3d1+ -0.0016 -0.0013 0.0013 89 O23 3d2+ -0.0028 0.0030 -0.0003 90 N12 1s 0.1738 -0.0750 -0.0073 91 N12 2px 0.0214 -0.0228 -0.0176 92 N12 2px -0.0701 0.1496 0.1201 93 N12 2py 0.0295 -0.0331 -0.0268 94 N12 2py -0.1199 0.2143 0.1682 95 N12 2pz 0.0964 -0.0242 0.0076 96 N12 2pz -0.5660 0.0992 -0.1417 97 N3 1s 0.0960 -0.0308 0.0060 98 N3 2px -0.0022 0.0149 0.0104 99 N3 2px 0.0131 -0.0869 -0.0877 100 N3 2pz 0.0597 -0.0130 0.0056 101 N3 2pz -0.2896 0.0374 -0.0844 102 N45 1s -0.1520 -0.0846 -0.0171 103 N45 2px -0.0166 -0.0260 0.0070 104 N45 2px 0.0897 0.1799 -0.0445 105 N45 2py -0.0231 -0.0395 0.0126 106 N45 2py 0.0980 0.2626 -0.0795 107 N45 2pz 0.0729 0.0266 0.0101 108 N45 2pz -0.4943 -0.1041 -0.1556 109 N6 1s -0.0523 -0.0410 -0.0088 110 N6 2px 0.0067 0.0244 -0.0088 111 N6 2px -0.0079 -0.1499 0.0516 112 N6 2pz 0.0292 0.0061 0.0085 113 N6 2pz -0.2017 -0.0232 -0.0870 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9841 1.9738 1.9715 1.9708 1.9638 1.0966 1 FE1 2py 0.0668 0.0342 -0.0004 0.0809 0.0017 -0.0079 0.0074 0.0125 -0.0043 -0.0004 2 FE1 2py 0.4391 0.2253 -0.0024 0.5384 0.0115 -0.0544 0.0510 0.0858 -0.0302 -0.0030 3 FE1 2py 0.2271 0.1144 0.0160 0.3058 0.0016 -0.0205 0.0241 0.0407 -0.0115 -0.0025 4 FE1 2py 0.0289 -0.0105 0.0040 -0.0081 0.0292 0.0094 -0.0327 -0.0542 0.0708 -0.0011 5 FE1 2py 0.1340 0.0970 -0.1062 -0.1791 -0.0516 -0.0070 0.0044 0.0027 -0.0242 0.0019 6 FE1 3d2- 0.0102 0.0097 -0.0233 -0.0174 0.0016 0.0181 0.0234 0.0420 -0.0201 0.0000 7 FE1 3d2- 0.0192 0.0141 -0.0249 -0.0265 -0.0017 0.0178 0.0138 0.0251 -0.0163 0.0018 8 FE1 3d2- 0.0375 0.0004 -0.0477 -0.0421 0.0718 -0.0497 0.0039 0.0065 0.0176 0.0062 9 FE1 3d1- 0.0115 0.0176 -0.0314 -0.0256 -0.0010 -0.0312 0.0255 0.0442 -0.0074 -0.1631 10 FE1 3d1- 0.0259 0.0248 -0.0365 -0.0396 -0.0031 -0.0230 0.0140 0.0230 -0.0125 -0.0547 11 FE1 3d1- 0.1161 0.0854 -0.0898 -0.1595 -0.0597 0.0016 0.0235 0.0374 -0.0637 0.0138 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0014 -0.0007 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0011 -0.0009 -0.0018 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0239 -0.0800 -0.0486 0.0153 -0.0558 -0.0062 -0.0007 -0.0005 0.0148 -0.0003 16 FE2 2py 0.1573 -0.5294 -0.3229 0.1019 -0.3761 -0.0426 -0.0045 -0.0032 0.1034 -0.0024 17 FE2 2py 0.0793 -0.2712 -0.1539 0.0532 -0.2020 -0.0129 0.0000 -0.0001 0.0330 0.0012 18 FE2 2py 0.0460 -0.0194 -0.0210 -0.0421 0.0594 0.0256 0.0132 0.0381 -0.1346 0.0106 19 FE2 2py 0.0060 -0.1014 -0.0388 0.0393 0.2544 -0.0399 -0.0160 -0.0207 0.0412 0.0006 20 FE2 3d2- 0.0019 -0.0075 -0.0129 0.0064 0.0371 0.0462 -0.0070 0.0021 0.1022 -0.7276 21 FE2 3d2- -0.0004 -0.0121 -0.0111 0.0086 0.0429 0.0298 -0.0050 -0.0007 0.0630 -0.1743 22 FE2 3d2- 0.0635 0.0088 -0.0599 -0.0689 0.0535 0.0084 -0.0018 0.0121 0.0328 0.0139 23 FE2 3d1- 0.0028 0.0108 0.0265 -0.0060 -0.0612 0.0507 -0.0026 -0.0106 -0.1191 -0.5106 24 FE2 3d1- 0.0010 0.0195 0.0251 -0.0082 -0.0724 0.0330 0.0014 -0.0021 -0.0711 -0.1231 25 FE2 3d1- 0.0311 0.0854 -0.0005 -0.0716 -0.1798 0.0546 0.0125 0.0375 -0.0978 0.0202 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0016 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0004 -0.0011 0.0005 -0.0025 0.0015 0.0003 0.0008 0.0022 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0008 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0004 29 H23 1s -0.0451 0.0413 -0.1446 0.0482 0.0373 0.0659 -0.1265 -0.2415 -0.1660 0.0028 30 H23 1s -0.0833 0.0003 0.0654 0.0947 -0.1083 0.0360 -0.0531 -0.0941 -0.0885 -0.0013 31 O1 2py 0.0275 -0.0186 0.0002 -0.0036 0.0170 0.4670 0.3577 -0.0640 0.0505 0.0577 32 O1 2py 0.0133 -0.0151 0.0070 0.0073 0.0037 0.3839 0.3012 -0.0536 0.0456 0.0502 33 O1 2py -0.0822 -0.0025 0.0863 0.0866 -0.1152 0.0979 0.0854 -0.0166 -0.0056 -0.0001 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0017 0.0043 -0.0002 0.0012 0.0007 35 O1 3d1- 0.0005 0.0009 0.0000 -0.0003 -0.0005 -0.0023 -0.0019 0.0004 -0.0004 0.0005 36 O23 1s 0.2767 -0.2189 0.4897 -0.1595 -0.0056 -0.0250 -0.0353 -0.0730 -0.0699 -0.0077 37 O23 1s -0.3972 0.2629 -0.5126 0.2541 -0.0851 0.0942 0.0729 0.1564 0.0851 0.0209 38 O23 2px -0.0370 0.0199 0.0367 -0.0142 -0.0430 -0.4432 0.6396 -0.1341 0.1786 -0.0542 39 O23 2px -0.0438 0.0218 0.0264 -0.0009 -0.0507 -0.3612 0.5348 -0.1111 0.1421 -0.0452 40 O23 2px 0.0142 0.0083 -0.0030 -0.0246 -0.0020 -0.0892 0.1335 -0.0481 0.0310 0.0042 41 O23 2py -0.0107 0.0051 0.0600 -0.0314 -0.0491 0.1002 -0.0608 0.6695 0.3188 0.0266 42 O23 2py -0.0499 0.0153 0.0604 0.0124 -0.0921 0.0885 -0.0523 0.5631 0.2601 0.0268 43 O23 2py -0.1363 -0.0023 0.1611 0.1331 -0.2112 0.0422 -0.0287 0.1294 0.0262 0.0053 44 O23 2pz -0.0415 -0.0775 -0.0639 0.0127 0.0940 -0.0664 0.2377 0.3739 -0.6478 -0.0287 45 O23 2pz -0.0522 -0.0952 -0.0402 0.0419 0.1205 -0.0660 0.1932 0.3002 -0.5134 -0.0250 46 O23 2pz 0.1081 0.1317 -0.0757 -0.1765 -0.2029 0.0500 0.0637 0.1036 -0.1506 0.0078 47 O23 3d2- -0.0096 0.0071 -0.0166 0.0060 0.0010 0.0063 -0.0103 -0.0097 -0.0080 0.0005 48 O23 3d1- -0.0018 -0.0049 0.0009 0.0019 0.0042 -0.0007 -0.0003 -0.0047 -0.0006 -0.0009 49 O23 3d0 0.0007 -0.0009 0.0082 -0.0022 -0.0037 -0.0011 0.0050 0.0107 0.0130 -0.0005 50 O23 3d1+ -0.0017 -0.0039 0.0001 0.0016 0.0030 0.0021 -0.0034 0.0007 -0.0011 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0098 -0.0036 -0.0010 -0.0024 -0.0006 0.0122 0.0057 0.0004 52 N12 1s 0.0739 0.0431 -0.0606 -0.0920 -0.0038 -0.0103 0.0038 0.0052 -0.0069 0.0011 53 N12 2px -0.1843 -0.1062 0.1516 0.2337 0.0072 0.0258 -0.0061 -0.0116 0.0143 -0.0041 54 N12 2px -0.1836 -0.1043 0.1565 0.2336 -0.0054 0.0336 -0.0135 -0.0126 0.0112 -0.0103 55 N12 2py -0.3140 -0.1809 0.2597 0.3988 0.0117 0.0431 -0.0172 -0.0214 0.0289 -0.0085 56 N12 2py -0.3983 -0.2281 0.3222 0.5033 0.0179 0.0489 -0.0145 -0.0213 0.0340 -0.0210 57 N12 2pz -0.2626 -0.1508 0.2160 0.3327 0.0098 0.0309 -0.0121 -0.0168 0.0205 -0.0085 58 N12 2pz -0.3093 -0.1833 0.2527 0.3960 0.0288 0.0374 -0.0205 -0.0286 0.0498 -0.0168 59 N3 2py 0.0024 0.0014 -0.0012 -0.0027 -0.0004 -0.0006 0.0000 -0.0024 0.0021 -0.0007 60 N3 2py -0.0400 -0.0247 0.0249 0.0496 0.0153 -0.0038 -0.0003 0.0044 0.0062 -0.0018 61 N45 1s 0.0141 -0.0450 -0.0283 0.0057 0.1230 -0.0149 -0.0031 -0.0031 0.0292 -0.0027 62 N45 2px -0.0361 0.1101 0.0696 -0.0117 -0.3097 0.0370 0.0086 0.0041 -0.0661 0.0024 63 N45 2px -0.0504 0.1014 0.0806 0.0064 -0.3022 0.0239 0.0099 0.0031 -0.0715 0.0048 64 N45 2py -0.0616 0.1876 0.1186 -0.0204 -0.5292 0.0602 0.0114 0.0130 -0.1216 0.0112 65 N45 2py -0.0815 0.2470 0.1490 -0.0268 -0.6801 0.0736 0.0140 0.0174 -0.1382 0.0128 66 N45 2pz 0.0512 -0.1546 -0.0975 0.0163 0.4341 -0.0437 -0.0088 -0.0065 0.0948 -0.0115 67 N45 2pz 0.0359 -0.1750 -0.0922 0.0416 0.4755 -0.0824 -0.0166 -0.0329 0.1263 -0.0110 68 N6 2py 0.0004 -0.0018 -0.0011 0.0000 0.0044 -0.0020 0.0023 0.0007 -0.0032 0.0036 69 N6 2py 0.0038 0.0316 0.0028 -0.0180 -0.0685 0.0153 0.0013 0.0040 -0.0041 0.0019 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0035 0.9988 0.9084 0.0210 0.0191 0.0179 0.0134 0.0091 0.0068 0.0062 1 FE1 2py 0.0003 0.0016 -0.0001 0.0081 0.0079 0.0176 -0.0006 -0.0344 0.0120 -0.0326 2 FE1 2py 0.0025 0.0114 -0.0005 0.0656 0.0651 0.1452 -0.0046 -0.3049 0.1099 -0.3046 3 FE1 2py -0.0026 -0.0055 -0.0020 -0.0209 -0.0045 -0.0352 0.0025 0.1794 -0.0885 0.2403 4 FE1 2py -0.0049 -0.0314 0.0410 -0.0213 -0.1860 -0.3680 0.0111 0.3495 -0.0637 0.5964 5 FE1 2py 0.0207 0.0545 -0.0062 0.0107 0.0267 0.0184 0.0030 0.0493 0.1198 -0.0491 6 FE1 3d2- -0.8532 -0.1997 0.1106 0.0827 -0.0163 -0.0267 -0.0054 0.1683 -0.1688 -0.3379 7 FE1 3d2- -0.2597 -0.0515 0.0285 -0.0638 -0.0088 0.0052 0.0048 -0.2234 0.2156 0.6302 8 FE1 3d2- 0.0170 0.0434 0.0395 0.0854 0.0210 0.0420 -0.0069 -0.0552 0.1365 -0.0044 9 FE1 3d1- 0.1671 -0.8499 -0.0727 -0.0615 0.0407 -0.0245 0.0044 0.1055 0.3873 -0.1815 10 FE1 3d1- 0.0603 -0.2646 -0.0252 0.0259 -0.0621 0.0061 -0.0045 -0.1532 -0.7008 0.4087 11 FE1 3d1- 0.0342 0.0988 -0.0503 -0.0391 0.1187 0.2041 -0.0033 -0.0665 -0.0467 -0.2760 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0101 0.0000 -0.0003 -0.0002 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 -0.0002 0.0013 -0.0002 0.0051 0.0036 -0.0022 14 FE1 4f1- 0.0000 0.0002 -0.0002 -0.0024 0.0024 0.0060 0.0002 0.0021 0.0140 -0.0092 15 FE2 2py -0.0003 0.0001 0.0022 0.0170 -0.0057 -0.0200 0.0001 -0.0318 0.0224 0.0191 16 FE2 2py -0.0022 0.0010 0.0163 0.1375 -0.0461 -0.1647 0.0007 -0.2780 0.2039 0.1769 17 FE2 2py -0.0031 -0.0005 -0.0079 -0.0392 0.0182 0.0430 0.0023 0.1763 -0.1589 -0.1389 18 FE2 2py 0.0208 0.0314 -0.0464 -0.3134 0.1059 0.5067 -0.0344 0.3854 -0.3151 -0.4545 19 FE2 2py 0.0034 -0.0113 0.0649 0.0629 -0.0281 -0.0008 -0.0091 0.1165 0.0414 -0.0038 20 FE2 3d2- -0.1023 0.1601 -0.5021 0.0772 0.0180 0.1019 -0.0007 0.1470 0.0074 0.2854 21 FE2 3d2- -0.0247 0.0318 -0.1061 -0.0749 -0.0180 -0.0964 0.0007 -0.2302 -0.0496 -0.5362 22 FE2 3d2- 0.0187 0.0303 0.0369 -0.0461 0.0043 -0.1126 -0.0178 -0.1084 0.0895 -0.0768 23 FE2 3d1- 0.0873 0.0498 0.7410 0.0708 -0.0182 0.0113 -0.0047 -0.1139 -0.2771 -0.0297 24 FE2 3d1- 0.0230 0.0114 0.1623 -0.0504 0.0222 -0.0181 0.0068 0.1966 0.5438 0.0902 25 FE2 3d1- 0.0078 0.0411 -0.1214 -0.2199 0.0664 0.2090 -0.0295 0.0205 -0.0750 -0.2601 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0006 0.0001 0.0009 0.0103 -0.0008 0.0002 -0.0002 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0039 -0.0006 -0.0029 -0.0004 -0.0111 0.0045 -0.0002 28 FE2 4f1- -0.0003 -0.0001 -0.0006 -0.0015 -0.0017 -0.0051 -0.0008 0.0089 0.0126 -0.0040 29 H23 1s -0.0100 -0.0375 -0.0447 -0.0544 -0.5379 0.2076 -0.0084 -0.1706 -0.1019 0.0093 30 H23 1s -0.0298 -0.0655 -0.0788 -0.1169 -0.6564 0.2524 -0.0184 -0.1413 -0.0555 0.0162 31 O1 2py 0.0492 -0.0302 -0.0071 0.6298 -0.0924 0.1768 -0.5658 0.1961 0.0512 -0.0199 32 O1 2py 0.0456 -0.0318 -0.0081 -0.3747 0.0726 -0.1302 0.5388 -0.2455 -0.1411 0.0263 33 O1 2py -0.0107 -0.0414 -0.0435 -0.1747 0.0390 -0.0521 0.3403 -0.1952 -0.1574 0.0399 34 O1 3d2- 0.0015 -0.0008 -0.0001 0.0135 0.0074 -0.0022 0.0409 -0.0575 -0.1121 0.0164 35 O1 3d1- -0.0015 0.0004 0.0002 0.0088 -0.0044 -0.0082 -0.0038 0.0042 0.0496 0.1755 36 O23 1s -0.0386 -0.0675 -0.0771 0.1799 -0.3547 0.1316 -0.0067 -1.1081 -0.0127 -0.0474 37 O23 1s 0.0673 0.1081 0.0982 -0.1284 0.2617 -0.0163 -0.0082 -0.2465 0.1315 -0.0866 38 O23 2px -0.0245 0.0661 0.0635 -0.7782 -0.4341 0.0102 -0.8998 0.0120 0.1003 -0.0018 39 O23 2px -0.0195 0.0757 0.0608 0.3933 0.0380 0.1144 0.8419 0.0913 0.1020 -0.0547 40 O23 2px 0.0058 0.0386 0.0278 0.2263 -0.0364 0.0540 0.5340 -0.0059 0.0885 -0.0230 41 O23 2py 0.0554 0.0534 0.0960 0.0153 -0.9607 0.4180 0.5191 0.4267 0.2451 -0.0751 42 O23 2py 0.0582 0.0662 0.0900 -0.1309 0.2235 -0.1051 -0.4967 -0.3459 -0.0632 0.0014 43 O23 2py -0.0096 -0.0151 -0.0431 -0.0752 0.0508 -0.0420 -0.3310 -0.4417 -0.1711 0.0230 44 O23 2pz 0.0472 0.1006 -0.1660 0.2061 -0.4428 -1.0899 0.0004 0.1100 -0.0752 -0.2369 45 O23 2pz 0.0482 0.0978 -0.1372 -0.0561 0.2580 0.5986 0.0073 -0.1312 0.0945 0.0904 46 O23 2pz 0.0308 0.0958 -0.1007 -0.1842 0.2286 0.2946 0.0097 -0.1860 0.1025 0.1214 47 O23 3d2- -0.0002 -0.0040 -0.0037 -0.0002 -0.0554 0.0205 -0.0445 -0.1278 -0.1878 0.0406 48 O23 3d1- -0.0020 -0.0050 0.0041 0.0036 -0.0109 -0.0174 0.0046 0.0337 0.0025 0.1054 49 O23 3d0 -0.0016 0.0022 0.0034 -0.0069 0.0372 -0.0384 0.0001 -0.0986 0.2250 -0.0488 50 O23 3d1+ 0.0005 -0.0031 0.0020 -0.0102 -0.0001 0.0013 -0.0098 0.0173 -0.0594 -0.1473 51 O23 3d2+ 0.0018 0.0014 0.0022 0.0125 0.0437 -0.0169 -0.0698 0.0010 -0.0218 -0.0010 52 N12 1s 0.0063 0.0195 -0.0014 0.0160 0.0043 0.0233 -0.0009 -0.0357 0.0216 -0.0386 53 N12 2px -0.0268 -0.0550 0.0034 -0.0367 -0.0109 -0.0465 0.0105 0.0484 -0.0417 0.1326 54 N12 2px -0.0305 -0.0918 -0.0088 -0.0431 -0.0396 -0.0460 -0.0126 0.0087 -0.1585 0.1534 55 N12 2py -0.0353 -0.1007 0.0053 -0.0580 -0.0293 -0.0985 -0.0016 0.1091 -0.1223 0.2137 56 N12 2py -0.0691 -0.1885 0.0078 -0.0404 -0.0625 -0.0829 0.0088 -0.1006 -0.1996 0.3441 57 N12 2pz -0.0252 -0.0842 0.0028 -0.0357 -0.0198 -0.0640 0.0023 0.0862 -0.1098 0.1583 58 N12 2pz -0.0583 -0.1546 0.0193 -0.0286 -0.0871 -0.1370 0.0021 -0.0321 -0.1324 0.3487 59 N3 2py 0.0054 -0.0026 -0.0003 0.0031 -0.0050 -0.0084 0.0047 0.0127 -0.0232 -0.0079 60 N3 2py -0.0084 -0.0142 0.0109 0.0123 0.0058 0.0009 -0.0090 -0.0581 0.0361 0.0359 61 N45 1s 0.0020 -0.0016 0.0295 0.0296 -0.0126 -0.0241 0.0002 -0.0310 0.0548 0.0354 62 N45 2px -0.0077 0.0038 -0.0820 -0.0630 0.0202 0.0406 0.0103 0.0396 -0.1198 -0.1054 63 N45 2px -0.0135 -0.0041 -0.0992 -0.0136 0.0076 0.0751 0.0100 0.0079 -0.1104 -0.0240 64 N45 2py -0.0123 0.0074 -0.1431 -0.1089 0.0440 0.1016 -0.0070 0.0862 -0.2289 -0.1579 65 N45 2py -0.0209 0.0137 -0.2204 -0.0825 0.0168 0.0728 -0.0108 -0.1196 -0.1522 -0.1498 66 N45 2pz 0.0115 -0.0050 0.1147 0.0673 -0.0280 -0.0714 0.0005 -0.0728 0.1850 0.1140 67 N45 2pz 0.0106 -0.0215 0.1786 0.1869 -0.0494 -0.1263 0.0177 0.0690 0.1486 0.2128 68 N6 2py 0.0005 0.0003 -0.0002 0.0013 0.0042 0.0157 0.0059 0.0092 -0.0107 0.0127 69 N6 2py 0.0013 0.0101 -0.0223 -0.0284 0.0014 -0.0305 -0.0030 -0.0673 0.0176 -0.0550 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0244 -0.0120 -0.0503 -0.0324 0.0036 0.0138 -0.0024 -0.0014 0.0008 -0.0280 2 FE1 2py 0.2283 -0.1166 -0.4837 -0.3234 0.0382 0.1380 -0.0166 -0.0112 0.0092 -0.3057 3 FE1 2py -0.1904 0.0980 0.4527 0.3614 -0.0435 -0.1608 0.0326 0.0180 -0.0103 0.3715 4 FE1 2py -0.2680 0.0527 0.6038 -0.2260 -0.5489 -0.2109 0.1833 0.0621 0.0160 -0.4182 5 FE1 2py -0.1853 -0.1030 0.1796 -0.0323 0.2829 0.0632 -0.0354 -0.0107 0.0000 0.0052 6 FE1 3d2- 0.0048 -0.3347 0.0832 0.0583 -0.0273 0.0353 0.0059 -0.0020 0.0043 -0.1581 7 FE1 3d2- 0.0790 0.6946 -0.1628 -0.1018 -0.0423 -0.0538 -0.0416 -0.0064 -0.0112 0.3757 8 FE1 3d2- 0.0132 0.0293 -0.1070 0.0651 0.0046 0.0267 -0.0280 -0.0209 0.0071 -0.2883 9 FE1 3d1- -0.3196 -0.0124 -0.1548 -0.0480 -0.0272 -0.0367 0.0281 0.0114 -0.0016 0.0840 10 FE1 3d1- 0.6788 0.1378 0.2647 0.1400 -0.1048 0.1273 -0.1152 -0.0457 0.0006 -0.1846 11 FE1 3d1- -0.0138 -0.0579 -0.0725 0.2053 0.1245 0.0608 0.0813 0.0387 -0.0059 0.3703 12 FE1 4f3- -0.0001 0.0001 0.0005 -0.0003 0.0009 0.0004 0.0011 0.0021 -0.0590 -0.0002 13 FE1 4f2- -0.0030 0.0122 -0.0007 0.0266 -0.0154 0.0090 -0.0285 -0.0103 -0.0023 0.0547 14 FE1 4f1- 0.0196 -0.0007 0.0157 0.0590 -0.0048 0.0335 -0.0489 -0.0201 -0.0005 -0.0544 15 FE2 2py -0.0131 -0.0405 0.0335 -0.0250 -0.0121 -0.0133 -0.0107 -0.0030 -0.0005 0.0164 16 FE2 2py -0.1207 -0.3811 0.3150 -0.2455 -0.1191 -0.1390 -0.1032 -0.0277 -0.0054 0.1799 17 FE2 2py 0.1015 0.3390 -0.3061 0.2791 0.1292 0.1626 0.1335 0.0379 0.0066 -0.2158 18 FE2 2py 0.1916 0.4305 -0.3928 -0.2339 0.1642 0.4536 0.2758 0.1096 0.0049 0.3966 19 FE2 2py 0.1918 0.0648 -0.1845 -0.0232 0.0077 -0.3496 -0.1231 -0.0436 -0.0012 -0.0721 20 FE2 3d2- -0.0306 -0.2506 -0.2469 0.0468 -0.0392 -0.0244 -0.0170 0.0016 -0.0019 0.1168 21 FE2 3d2- -0.0135 0.5483 0.5377 -0.0821 0.0597 0.1719 0.0325 -0.0085 0.0041 -0.2819 22 FE2 3d2- -0.0007 -0.0478 0.0838 0.0579 -0.0138 -0.0096 -0.0740 -0.0113 -0.0062 0.2506 23 FE2 3d1- -0.3672 0.1309 -0.1357 0.0368 -0.0455 0.0401 -0.0213 -0.0046 -0.0010 0.0596 24 FE2 3d1- 0.7937 -0.3318 0.2060 -0.1181 0.1547 -0.2815 0.0736 0.0217 0.0039 -0.1436 25 FE2 3d1- -0.0184 0.1036 0.0175 -0.2094 0.0764 0.1749 -0.0637 -0.0068 -0.0072 0.3490 26 FE2 4f3- 0.0004 0.0001 0.0058 -0.0040 0.0015 -0.0002 0.0219 -0.0631 -0.0102 -0.0111 27 FE2 4f2- -0.0094 -0.0151 0.0102 -0.0264 -0.0041 -0.0358 0.0008 0.0089 0.0039 0.0391 28 FE2 4f1- -0.0021 0.0170 -0.0222 0.0483 -0.0130 0.0131 -0.0378 0.0001 0.0036 0.0091 29 H23 1s -0.0627 -0.1741 -0.0147 -0.3841 0.0510 -0.0728 0.0412 0.0141 -0.0010 0.0238 30 H23 1s -0.0435 -0.1042 0.0167 -0.2382 -0.0369 0.0214 0.0859 0.0300 0.0001 0.0335 31 O1 2py 0.0162 0.1853 0.0776 -0.0568 0.0019 0.0259 -0.0707 0.0223 0.0611 0.0084 32 O1 2py -0.0216 -0.3344 -0.1406 0.1625 -0.0046 -0.0415 0.1242 -0.0428 -0.1098 -0.0191 33 O1 2py -0.0085 -0.1655 -0.0599 0.0774 -0.1015 0.1116 -0.0481 0.0986 0.1297 0.0423 34 O1 3d2- -0.0167 -0.2017 -0.1008 0.2312 -0.0851 0.1244 -0.3882 0.2268 0.4266 0.0880 35 O1 3d1- -0.1328 0.0058 -0.1005 0.0028 0.0466 0.1206 -0.0998 0.4154 -0.3472 -0.7134 36 O23 1s -0.0220 0.0289 0.0102 0.5349 0.4617 -0.5106 0.5410 0.2194 0.0254 -0.0397 37 O23 1s -0.0419 -0.0787 0.0547 0.2051 0.4466 -0.5859 0.7017 0.2851 0.0355 -0.0774 38 O23 2px -0.0086 -0.1915 -0.0716 0.1842 -0.0588 0.0376 -0.0707 0.0613 0.1123 -0.0205 39 O23 2px -0.0108 0.1093 0.1053 -0.5383 0.1403 -0.1622 0.1928 -0.0864 -0.1978 0.0441 40 O23 2px -0.0221 0.0695 0.0381 -0.1008 -0.0075 0.0173 -0.0090 0.2078 0.2358 0.0035 41 O23 2py 0.0231 0.0634 0.0323 0.1842 -0.0989 0.1289 -0.1557 -0.1132 -0.0748 -0.0105 42 O23 2py -0.0674 -0.5127 -0.0998 -0.5738 0.2348 -0.3765 0.3854 0.2421 0.1349 0.0258 43 O23 2py -0.0634 -0.2042 -0.0590 -0.0242 -0.2149 0.2181 0.1459 -0.0735 -0.1400 0.0941 44 O23 2pz -0.0373 0.1321 -0.3952 -0.0404 -0.0277 -0.0362 0.0112 0.0070 -0.0022 0.0917 45 O23 2pz -0.4057 -0.2234 0.7315 0.0666 -0.0264 0.0686 0.0018 -0.0109 0.0079 -0.3392 46 O23 2pz -0.6086 -0.3794 1.0083 0.0140 -0.1029 -0.0499 -0.0224 0.0082 -0.0074 0.2660 47 O23 3d2- -0.0567 -0.1575 -0.0409 -0.6276 -0.0417 0.1300 -0.3877 -0.5280 -0.4617 0.0690 48 O23 3d1- 0.2972 0.1090 -0.4914 -0.0353 0.2558 0.2523 0.2061 -0.4127 0.3617 -0.2088 49 O23 3d0 0.0579 0.1959 0.0626 0.2707 -0.0845 0.2726 -0.9533 -0.3573 -0.0369 -0.0998 50 O23 3d1+ 0.3274 0.0581 -0.1675 -0.0258 0.0909 0.0152 -0.2658 0.7437 -0.6325 0.6359 51 O23 3d2+ 0.0117 -0.1502 -0.0936 0.6306 -0.0699 0.0522 0.2597 -0.5613 -0.7643 0.0722 52 N12 1s 0.0449 0.0143 -0.0412 -0.0185 -0.2423 -0.0208 0.0236 0.0079 0.0008 -0.0126 53 N12 2px -0.0631 0.0266 0.0800 0.0185 0.3762 0.0285 -0.0519 -0.0166 -0.0033 0.0406 54 N12 2px 0.1757 0.1626 0.0230 -0.0227 -0.6684 -0.0591 0.1364 0.0797 -0.0779 0.0525 55 N12 2py -0.0816 0.0134 0.1634 0.0393 0.6607 0.0551 -0.0915 -0.0312 -0.0029 0.0291 56 N12 2py 0.3411 0.2931 0.0381 -0.0223 -1.2064 -0.0952 0.1659 0.0413 0.0529 -0.1006 57 N12 2pz -0.0539 0.0004 0.1477 0.0452 0.5388 0.0515 -0.0740 -0.0253 -0.0024 0.0158 58 N12 2pz 0.2654 0.2554 0.0389 -0.0739 -1.0035 -0.0893 0.0913 0.0251 0.0084 -0.2599 59 N3 2py 0.0127 -0.0149 0.0105 0.0016 0.0037 0.0025 -0.0011 -0.0002 0.0001 -0.0190 60 N3 2py 0.0166 0.0072 -0.0014 0.0047 -0.0257 0.0025 -0.0469 -0.0041 -0.0451 -0.0981 61 N45 1s -0.0036 -0.0457 0.0482 -0.0195 -0.0096 0.2361 0.0677 0.0250 0.0013 0.0414 62 N45 2px -0.0112 0.1322 -0.0613 0.0199 0.0195 -0.3412 -0.1113 -0.0437 -0.0020 -0.0754 63 N45 2px -0.1408 0.1047 0.0659 -0.0201 -0.0454 0.6627 0.3150 0.0168 0.0162 0.0361 64 N45 2py -0.0589 0.2148 -0.1393 0.0404 0.0299 -0.5969 -0.1987 -0.0745 -0.0039 -0.1072 65 N45 2py -0.2597 0.1883 0.1458 -0.0316 -0.0697 1.2812 0.3984 0.1978 0.0044 0.2421 66 N45 2pz 0.0567 -0.1754 0.1354 -0.0427 -0.0194 0.5030 0.1671 0.0623 0.0032 0.0854 67 N45 2pz 0.2070 -0.1902 -0.1193 0.0835 0.0196 -0.9741 -0.2546 -0.0994 -0.0027 -0.3356 68 N6 2py -0.0194 -0.0074 -0.0171 0.0024 -0.0021 -0.0069 -0.0036 -0.0011 -0.0001 0.0112 69 N6 2py -0.0074 0.0068 0.0106 0.0007 0.0046 0.0460 -0.0277 -0.0583 0.0019 0.0894 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0023 0.0022 0.0021 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0162 -0.0466 -0.0320 0.0442 -0.0191 -0.0146 0.0056 0.0180 0.0011 0.0143 2 FE1 2py 0.1755 -0.5298 -0.3659 0.5377 -0.2317 -0.1716 0.0659 0.2234 0.0089 0.2113 3 FE1 2py -0.2223 0.6540 0.4489 -0.6890 0.3096 0.2455 -0.0946 -0.3062 -0.0218 -0.3972 4 FE1 2py 0.1027 -0.1225 -0.0252 0.5457 -0.0352 -0.4512 0.1806 0.3026 0.1681 1.5786 5 FE1 2py 0.0960 -0.0314 -0.0084 0.0864 0.0409 -0.0279 0.0138 -0.0219 0.0145 0.0579 6 FE1 3d2- 0.1437 0.1035 0.0567 -0.0490 0.0028 0.0262 -0.0096 -0.0413 0.0141 0.1251 7 FE1 3d2- -0.3415 -0.3230 -0.1872 0.1422 -0.0498 -0.0599 0.0217 0.1143 -0.0463 -0.5048 8 FE1 3d2- 0.1828 0.1517 0.0720 -0.0589 0.0257 0.1384 -0.0568 -0.0802 -0.0536 0.1735 9 FE1 3d1- -0.0916 0.0468 0.0295 -0.0497 0.0250 -0.0144 0.0061 0.0124 0.0088 0.2100 10 FE1 3d1- 0.2186 -0.2167 -0.1447 0.1447 -0.1257 0.0521 -0.0221 -0.0267 -0.0339 -0.8376 11 FE1 3d1- -0.1143 -0.1082 -0.1321 -0.0756 -0.0174 0.0937 -0.0344 0.0158 -0.0472 0.5284 12 FE1 4f3- 0.0005 -0.0060 -0.0001 -0.0010 0.0017 0.3639 0.9285 -0.0009 -0.0039 0.0000 13 FE1 4f2- -0.0759 -0.1749 -0.1160 0.1727 -0.1415 0.6466 -0.2546 -0.6127 0.0312 0.1141 14 FE1 4f1- 0.0942 -0.4326 -0.4610 -0.6055 0.4386 0.0035 -0.0057 -0.0319 0.0028 0.0491 15 FE2 2py 0.0211 -0.0124 -0.0126 -0.0359 -0.0696 0.0057 -0.0023 0.0128 -0.0030 -0.0112 16 FE2 2py 0.2320 -0.1337 -0.1418 -0.4212 -0.8247 0.0724 -0.0286 0.1659 -0.0546 -0.1621 17 FE2 2py -0.2914 0.1669 0.1876 0.5242 1.0377 -0.1178 0.0466 -0.2300 0.1096 0.2910 18 FE2 2py 0.2369 0.0794 -0.1133 -0.3861 -0.4456 0.3885 -0.1537 0.2179 -0.4384 -0.9256 19 FE2 2py 0.0841 0.0243 -0.0072 -0.0830 -0.0284 0.0203 -0.0111 -0.0114 0.0042 -0.0727 20 FE2 3d2- 0.1975 0.0395 -0.0219 0.0732 0.0947 0.0021 -0.0003 -0.0279 0.0126 -0.0593 21 FE2 3d2- -0.4822 -0.1386 0.0386 -0.2053 -0.3125 -0.0217 0.0062 0.0839 -0.0220 0.2016 22 FE2 3d2- 0.2950 0.0919 -0.0293 0.1356 0.1154 -0.0804 0.0403 -0.0315 0.1423 0.3604 23 FE2 3d1- 0.1181 -0.0062 -0.0310 -0.0337 -0.0672 -0.0143 0.0057 0.0019 0.0342 0.0859 24 FE2 3d1- -0.2892 0.0768 0.1071 0.1102 0.2830 0.0668 -0.0261 -0.0169 -0.1303 -0.3177 25 FE2 3d1- 0.2667 0.0394 -0.1042 -0.0346 0.0256 0.1176 -0.0415 0.0086 -0.0501 0.1180 26 FE2 4f3- -0.0630 0.2982 -0.4142 0.0308 -0.1133 -0.3918 0.1525 -0.4674 -0.5648 0.0190 27 FE2 4f2- 0.1079 -0.1585 0.2439 0.0122 0.1364 0.3092 -0.1253 0.3060 -0.7936 0.0932 28 FE2 4f1- 0.1101 -0.5107 0.5955 -0.0803 -0.0662 -0.3658 0.1398 -0.4265 -0.0710 -0.0266 29 H23 1s -0.1494 0.0353 0.0592 -0.0403 0.1224 0.0047 -0.0017 -0.0526 0.0070 0.0621 30 H23 1s -0.1056 0.1581 0.0243 0.1318 -0.0839 0.0254 -0.0068 0.2049 -0.0936 -0.3403 31 O1 2py -0.0849 -0.0268 -0.0184 0.0069 -0.0538 -0.0071 0.0130 0.0450 -0.0230 0.0289 32 O1 2py 0.1706 0.0473 0.0347 -0.0253 0.1192 0.0154 -0.0186 -0.1141 0.0505 -0.0906 33 O1 2py -0.3171 -0.0854 0.0074 -0.0433 -0.0142 -0.0017 -0.0339 -0.0122 0.0367 -0.1908 34 O1 3d2- -0.5984 -0.0858 -0.0021 -0.0101 -0.0614 -0.0396 0.0463 0.1264 -0.0922 0.0414 35 O1 3d1- -0.1000 0.0789 0.0653 -0.1471 -0.0889 0.0814 -0.0574 -0.0371 -0.0690 -0.1399 36 O23 1s 0.3393 0.5379 0.3043 -0.0237 0.5594 0.0553 -0.0183 -0.1174 -0.0685 0.5014 37 O23 1s 0.5671 0.7049 0.3892 -0.0151 0.6435 0.0367 -0.0101 -0.0157 -0.1806 0.8217 38 O23 2px 0.0908 -0.0398 -0.0462 -0.0026 -0.0476 -0.0056 0.0190 -0.0389 0.0237 -0.0032 39 O23 2px -0.2206 0.2139 0.1529 0.0286 0.1737 0.0198 -0.0258 0.1140 -0.0940 0.1686 40 O23 2px 0.1641 0.1591 0.0734 0.0496 0.1159 0.0221 -0.0603 0.0064 0.0425 0.3095 41 O23 2py -0.0011 -0.1454 -0.0873 0.0043 -0.1922 -0.0190 -0.0028 0.0520 0.0205 0.0444 42 O23 2py -0.0586 0.4949 0.2954 0.0090 0.5469 0.0548 -0.0072 -0.0680 -0.0881 0.1271 43 O23 2py -0.3517 0.1441 0.0907 -0.0146 0.1354 0.0511 0.0163 -0.0846 0.0280 0.1266 44 O23 2pz 0.0247 -0.0417 -0.0750 0.0558 0.0808 0.0781 -0.0301 0.0005 -0.0811 -0.2830 45 O23 2pz -0.0660 0.1397 0.2118 -0.1169 -0.1829 -0.3148 0.1229 0.0251 0.3090 1.3063 46 O23 2pz 0.0516 -0.1750 -0.1070 0.4373 0.2117 -0.1918 0.0905 0.0083 0.1472 1.2444 47 O23 3d2- -0.3925 0.1265 0.2013 -0.0853 0.3441 -0.0001 -0.0316 -0.0863 0.0081 0.1700 48 O23 3d1- -0.0315 0.3375 0.2691 -0.6756 -0.4077 0.1235 -0.0190 -0.0216 0.0374 0.6312 49 O23 3d0 0.5319 0.2734 0.0451 0.1097 0.0488 0.0372 -0.0133 0.0413 -0.0174 0.0537 50 O23 3d1+ 0.0741 0.1398 0.0302 -0.2194 -0.1453 -0.0887 -0.0112 -0.0114 0.0476 0.5312 51 O23 3d2+ -0.4312 -0.2209 -0.0612 0.0408 -0.2552 -0.0471 -0.0360 0.2415 -0.0601 -0.0508 52 N12 1s -0.0031 0.0376 0.0267 -0.0352 0.0161 0.0058 -0.0022 -0.0153 0.0025 -0.0207 53 N12 2px -0.0194 -0.0894 -0.0543 0.0777 -0.0324 -0.0186 0.0097 0.0339 -0.0039 0.0567 54 N12 2px -0.0659 -0.0295 -0.0211 0.0285 -0.0277 -0.0332 0.0566 0.0479 0.0185 0.0734 55 N12 2py 0.0120 -0.1554 -0.1001 0.1506 -0.0654 -0.0479 0.0162 0.0681 -0.0029 0.1668 56 N12 2py 0.0109 0.0351 0.0214 0.0255 0.0220 -0.0363 -0.0063 0.0083 0.0185 -0.1236 57 N12 2pz 0.0223 -0.1216 -0.0797 0.1033 -0.0488 -0.0252 0.0090 0.0421 -0.0058 0.1025 58 N12 2pz 0.0482 0.0372 0.0385 0.0090 0.0134 -0.0542 0.0194 0.0261 0.0137 0.0046 59 N3 2py 0.0207 0.0000 -0.0016 0.0063 -0.0041 -0.0053 0.0039 0.0056 0.0032 0.0191 60 N3 2py 0.0609 0.0450 0.0296 -0.0154 0.0332 0.0337 0.0101 -0.0359 -0.0065 -0.1418 61 N45 1s 0.0116 0.0050 0.0046 0.0193 0.0414 0.0006 -0.0006 -0.0092 -0.0042 -0.0133 62 N45 2px -0.0463 -0.0201 -0.0135 -0.0534 -0.0961 0.0001 -0.0012 0.0213 0.0030 0.0033 63 N45 2px -0.0702 -0.0094 -0.0116 -0.0397 -0.0759 0.0255 -0.0133 0.0240 -0.0988 -0.1599 64 N45 2py -0.0259 -0.0313 -0.0288 -0.0978 -0.1829 0.0144 -0.0045 0.0468 -0.0056 -0.0268 65 N45 2py 0.0886 0.0217 0.0085 -0.0352 -0.0281 0.0543 -0.0228 0.0328 -0.0442 -0.0362 66 N45 2pz 0.0094 0.0292 0.0234 0.0708 0.1371 0.0021 -0.0009 -0.0285 -0.0045 0.0085 67 N45 2pz -0.1663 0.0019 0.0354 0.0389 0.0628 -0.0513 0.0180 -0.0363 0.0809 0.1135 68 N6 2py 0.0270 0.0026 -0.0043 -0.0028 -0.0088 0.0045 -0.0027 0.0027 -0.0158 -0.0156 69 N6 2py 0.1025 0.0354 -0.0094 0.0163 0.0431 -0.0173 0.0089 -0.0323 0.0115 0.1202 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0015 -0.0042 0.0032 -0.0035 -0.0003 0.0012 0.0016 -0.0022 0.0012 -0.0009 2 FE1 2py -0.0016 -0.0576 0.0454 -0.0383 -0.0395 0.0428 0.0472 -0.0636 0.0435 0.0131 3 FE1 2py 0.0039 0.0932 -0.1468 0.0592 0.0661 -0.0861 -0.0921 0.1306 -0.0864 -0.0120 4 FE1 2py 0.1164 0.4031 1.7052 0.0647 -0.1325 0.4804 -0.0024 -0.1804 0.0556 -0.1619 5 FE1 2py -0.0445 -0.0851 -0.0941 -0.0547 -0.0178 0.1343 -0.0365 0.0357 -0.0127 0.0285 6 FE1 3d2- 0.0344 -0.0104 -0.0092 0.0388 0.0219 0.0852 -0.0152 0.0224 -0.0132 0.0204 7 FE1 3d2- -0.1790 -0.0442 -0.0738 -0.2152 -0.0812 -0.3477 0.0998 -0.1298 0.0873 -0.0668 8 FE1 3d2- 0.6551 -0.1419 -0.5884 0.4275 0.2567 1.0203 -0.2396 0.3606 -0.2268 0.0433 9 FE1 3d1- 0.0837 0.0470 0.0655 0.0421 -0.0046 -0.0592 -0.0110 0.0149 -0.0144 -0.0215 10 FE1 3d1- -0.3572 -0.3381 -0.4017 -0.2758 -0.0004 0.2137 0.1160 -0.1424 0.1203 0.0902 11 FE1 3d1- 0.4064 0.0294 -0.9830 0.1942 0.1186 -1.2442 -0.1247 0.4070 -0.2147 0.2335 12 FE1 4f3- -0.0004 -0.0014 -0.0010 0.0002 -0.0024 -0.0020 -0.0205 -0.0011 0.0170 0.0046 13 FE1 4f2- 0.0079 0.0583 0.1210 0.0273 -0.0390 -0.0074 -0.0017 -0.0087 0.0003 0.0039 14 FE1 4f1- 0.0137 0.0751 0.0735 0.0569 0.0129 0.0389 -0.0058 -0.0012 -0.0002 -0.0071 15 FE2 2py 0.0088 -0.0030 -0.0054 0.0007 0.0004 -0.0013 0.0016 -0.0014 0.0013 -0.0039 16 FE2 2py 0.1680 -0.0562 -0.0522 0.0279 -0.0182 -0.0718 0.0415 -0.0297 0.0279 0.0878 17 FE2 2py -0.3146 0.0693 0.1291 -0.0972 0.0273 0.1437 -0.0879 0.0634 -0.0602 -0.1562 18 FE2 2py 1.3897 0.6816 -0.8761 1.1559 -0.1249 -0.5786 0.0966 0.1238 0.0026 0.4699 19 FE2 2py -0.0313 -0.1637 0.0334 -0.0382 -0.0913 -0.1472 -0.0511 0.1364 -0.1025 0.4151 20 FE2 3d2- 0.1064 -0.0096 0.0357 0.0172 0.0859 -0.0515 -0.0108 0.0285 -0.0153 0.0104 21 FE2 3d2- -0.4623 -0.0619 -0.1358 -0.1616 -0.3492 0.2120 0.0668 -0.1458 0.0850 -0.0037 22 FE2 3d2- 0.3866 -0.2982 0.6736 0.0452 1.2782 -0.6312 -0.2359 0.3830 -0.2848 -0.3413 23 FE2 3d1- -0.2243 -0.0599 -0.0130 -0.0336 0.0308 -0.0414 0.0131 -0.0057 0.0072 0.0306 24 FE2 3d1- 0.9068 0.4068 0.0626 0.2718 -0.1123 0.1667 -0.1037 0.0961 -0.0766 -0.1302 25 FE2 3d1- -0.5536 0.1764 -0.8455 0.8149 0.6988 -1.2275 0.3121 -0.1325 0.1501 -0.1273 26 FE2 4f3- -0.0144 -0.0063 0.0082 -0.0049 0.0084 -0.0010 0.0101 -0.0054 -0.0226 0.0079 27 FE2 4f2- -0.1133 -0.0957 0.0477 -0.0883 0.0545 0.0119 -0.0080 0.0072 -0.0148 0.0030 28 FE2 4f1- 0.0482 0.0783 -0.0001 0.0768 0.0208 -0.0227 0.0001 0.0080 -0.0025 -0.0004 29 H23 1s -0.0153 1.4323 -0.2266 -1.0864 0.3103 0.0587 -0.3152 0.3735 -0.2435 0.1498 30 H23 1s -0.7824 1.0188 1.0834 2.6793 -0.3354 0.1375 -0.5987 0.7484 -0.5759 -0.6022 31 O1 2py 0.0646 0.0427 0.0236 0.0687 0.2581 0.0344 0.0993 0.0276 0.1115 -0.2203 32 O1 2py -0.1921 -0.1558 -0.1073 -0.2633 -0.6687 -0.0885 -0.2475 -0.0399 -0.2765 0.6422 33 O1 2py -0.3811 0.1430 -0.1053 -0.3062 -0.0680 -0.0336 0.3344 0.0465 0.5001 -0.6744 34 O1 3d2- 0.0994 0.0748 0.0622 0.1016 -0.0406 -0.0311 0.0214 -0.0743 0.0054 -0.0093 35 O1 3d1- 0.0551 0.0048 -0.0396 0.0227 0.0473 -0.1023 -0.0233 0.0115 0.0296 -0.0023 36 O23 1s 1.2044 0.3162 0.2959 0.2769 -0.0296 -0.1964 0.6012 -0.7606 0.5273 -0.1059 37 O23 1s 1.9252 0.6368 0.5208 0.3199 -0.1140 -0.4400 1.3763 -1.7590 1.2254 -0.1461 38 O23 2px -0.0581 -0.3307 -0.1505 -0.3601 -0.2653 -0.0318 0.1672 0.0830 0.1877 0.2997 39 O23 2px 0.4140 1.3509 0.5832 1.1413 0.7561 0.1113 -0.5125 -0.0564 -0.5572 -0.9114 40 O23 2px 0.4974 0.1139 0.2708 0.4436 0.0511 0.1532 0.0212 1.1533 0.2162 0.8017 41 O23 2py 0.0474 -0.4740 -0.2673 -0.4562 0.2205 -0.0142 0.1672 -0.3557 0.1198 -0.0710 42 O23 2py 0.2941 2.0017 0.9238 1.3800 -0.4192 0.0709 -0.6313 1.1325 -0.4905 0.1173 43 O23 2py 0.1536 0.5238 0.0452 0.2705 0.7429 0.1786 -0.3852 -0.1024 -0.5213 -1.1106 44 O23 2pz 0.2023 0.1343 -0.5399 0.1799 -0.0118 -0.0481 0.0614 -0.0212 0.0463 -0.0702 45 O23 2pz -0.7735 -0.3744 1.8442 -0.6061 -0.0053 0.2793 -0.1851 0.0276 -0.1358 0.1524 46 O23 2pz -0.4423 0.2461 -0.5824 0.1420 0.7444 -0.9777 0.2200 -0.1979 0.2278 -1.0277 47 O23 3d2- 0.4746 -0.6013 0.1108 0.3410 -0.1889 -0.0508 0.1141 -0.0867 0.0961 0.0382 48 O23 3d1- -0.2703 0.0055 0.0503 0.0027 -0.0036 0.0302 0.0320 -0.0140 -0.0278 -0.0450 49 O23 3d0 0.1037 0.6175 0.0540 -0.0892 -0.0561 0.0011 -0.0978 0.1204 -0.0735 0.1222 50 O23 3d1+ -0.2195 -0.0089 0.0691 -0.0236 -0.0579 0.1283 -0.0570 -0.0090 0.0609 -0.0266 51 O23 3d2+ -0.1616 0.4299 0.0185 -0.0817 0.0257 -0.0061 0.0072 0.0581 0.0321 0.0162 52 N12 1s -0.0314 0.0038 -0.0021 -0.0209 -0.0203 -0.0166 0.0098 -0.0018 -0.0011 0.0021 53 N12 2px 0.0571 -0.0193 -0.1549 0.0815 0.1517 0.4652 0.5239 0.4137 -0.2443 0.1867 54 N12 2px -0.1312 0.0951 0.2464 -0.0783 -0.0366 -0.1160 0.5577 0.1466 -0.1638 0.2277 55 N12 2py 0.0943 0.0260 0.1201 0.0402 0.0902 0.1508 -0.2472 -0.3567 0.2657 0.1849 56 N12 2py -0.1661 0.0694 0.3993 -0.1249 0.0231 0.0594 -0.0724 -0.4823 0.3868 0.1023 57 N12 2pz 0.0790 -0.0943 -0.2797 -0.0293 -0.1404 -0.5024 -0.1425 0.3035 -0.2500 -0.3238 58 N12 2pz -0.1393 0.0063 0.2384 -0.0835 -0.2150 0.0961 -0.0104 -0.0514 -0.0340 -0.4134 59 N3 2py -0.0095 0.0525 0.2628 -0.0779 -0.1187 -0.2014 0.4628 -0.0194 0.0035 -0.1880 60 N3 2py 0.0244 -0.0123 0.0665 -0.0237 0.0315 0.2200 0.3583 -0.0375 -0.0296 -0.2731 61 N45 1s -0.0284 0.0033 -0.0080 -0.0215 -0.0317 0.0075 -0.0047 0.0018 0.0022 -0.0091 62 N45 2px 0.0371 -0.0757 0.1545 -0.0334 0.2953 -0.1761 -0.1106 0.5147 0.5035 0.2055 63 N45 2px 0.0434 0.1265 -0.1572 0.0084 -0.3415 0.1639 -0.0297 0.2338 0.5344 0.3064 64 N45 2py 0.1410 0.0447 -0.0585 0.1107 0.1181 -0.1229 0.1599 -0.3085 -0.2173 0.2801 65 N45 2py -0.1248 0.1589 -0.3589 0.2325 -0.1100 -0.1081 0.2950 -0.4022 -0.0388 0.2565 66 N45 2pz -0.0881 0.1405 -0.1786 0.2375 0.2210 -0.3265 0.2236 -0.1465 0.1885 0.4460 67 N45 2pz 0.0093 -0.0685 0.1963 -0.1497 -0.0524 0.2309 0.0056 0.0415 0.0076 0.5760 68 N6 2py 0.0379 0.0795 -0.1428 0.0698 -0.2154 0.0913 0.0679 0.0108 0.4268 -0.2224 69 N6 2py -0.0965 -0.0426 -0.0313 0.0956 0.2380 -0.1884 0.0151 0.0582 0.2970 -0.3026 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py -0.0009 -0.0053 0.0033 -0.0090 -0.0069 -0.0034 -0.0068 -0.0038 -0.0316 -0.0198 2 FE1 2py 0.0197 0.1154 -0.0551 0.2057 0.0656 0.0107 0.0003 -0.0040 0.0063 0.0107 3 FE1 2py -0.0362 -0.2179 0.1138 -0.4765 -0.1500 -0.0253 -0.0082 0.0026 -0.0409 -0.0524 4 FE1 2py 0.2159 0.8694 -0.9755 2.1676 0.9950 -0.1397 -0.0482 -0.1931 0.1703 0.4839 5 FE1 2py 0.1446 0.6330 -0.1721 0.5416 0.4543 -0.5169 0.2387 0.4789 0.2053 -0.2510 6 FE1 3d2- -0.0125 -0.0266 0.0012 0.0283 -0.0501 -0.0604 0.0023 0.0056 0.0173 -0.0016 7 FE1 3d2- 0.0652 0.1603 0.0152 -0.1630 0.2817 0.3673 -0.0160 -0.0439 -0.0927 0.0092 8 FE1 3d2- -0.1560 -0.4469 -0.2539 -0.0369 -2.2137 -2.1659 0.0023 0.2179 -0.0112 -0.2030 9 FE1 3d1- -0.0026 -0.0253 0.0083 -0.0110 0.0289 0.0346 0.0084 0.0173 0.0116 -0.0070 10 FE1 3d1- 0.0225 0.1577 -0.0306 0.0311 -0.1934 -0.1497 -0.0476 -0.0993 -0.0821 0.0282 11 FE1 3d1- -0.0076 -0.0493 1.0128 -2.0447 1.2076 0.9567 0.0832 0.0503 0.4437 -0.3817 12 FE1 4f3- 0.0227 -0.0076 0.0014 0.0021 -0.0019 -0.0007 0.0210 -0.0056 -0.0021 0.0018 13 FE1 4f2- -0.0106 -0.0119 0.0044 0.0692 0.0165 0.0043 0.0024 0.0078 -0.0103 0.0065 14 FE1 4f1- 0.0022 0.0048 -0.0093 0.0472 -0.0022 0.0026 -0.0047 -0.0168 0.0097 0.0105 15 FE2 2py 0.0024 0.0056 -0.0110 0.0010 0.0105 -0.0051 -0.0038 0.0007 -0.0365 -0.0018 16 FE2 2py -0.0532 -0.0774 0.1999 -0.0103 -0.0856 0.0153 0.0021 -0.0041 0.0064 -0.0107 17 FE2 2py 0.1027 0.1418 -0.4506 0.0148 0.2019 -0.0318 -0.0109 0.0065 -0.0493 0.0325 18 FE2 2py -0.4134 -0.6355 2.0711 -0.6106 -1.1320 -0.0940 0.0061 -0.1669 0.2838 -0.3815 19 FE2 2py -0.2810 -0.4601 0.5851 -0.0867 -0.4049 -0.4748 -0.0078 0.2637 -0.1735 0.3258 20 FE2 3d2- 0.0064 0.0337 0.0261 0.0099 0.0460 -0.0554 0.0019 0.0051 0.0114 0.0118 21 FE2 3d2- -0.0396 -0.1703 -0.1529 -0.0344 -0.2579 0.3393 -0.0112 -0.0394 -0.0599 -0.0672 22 FE2 3d2- 0.1518 0.3223 0.3228 -0.0130 2.1852 -1.8595 0.0134 0.3105 -0.1888 0.2678 23 FE2 3d1- -0.0103 -0.0121 0.0206 -0.0027 0.0271 -0.0183 -0.0026 -0.0103 -0.0050 -0.0161 24 FE2 3d1- 0.0618 0.1050 -0.1003 -0.0102 -0.1777 0.0715 0.0168 0.0609 0.0525 0.0884 25 FE2 3d1- -0.1576 -0.0686 2.2757 -0.4538 0.9089 -0.6829 0.0438 0.1431 -0.3699 -0.5918 26 FE2 4f3- 0.0258 -0.0080 -0.0006 0.0000 0.0001 -0.0002 -0.0198 0.0070 0.0041 -0.0014 27 FE2 4f2- 0.0062 -0.0226 -0.0553 -0.0145 0.0218 0.0006 -0.0061 -0.0104 0.0092 0.0078 28 FE2 4f1- -0.0003 0.0017 0.0345 0.0008 -0.0072 0.0043 -0.0014 -0.0115 0.0119 -0.0069 29 H23 1s -0.0269 -0.1417 -0.0427 -0.1544 0.0272 -0.6577 0.2068 0.5729 0.1980 0.1206 30 H23 1s 0.1585 0.2728 -0.4577 -0.3645 0.0302 0.8240 -0.9552 -2.4938 -0.7559 -0.4647 31 O1 2py 0.2331 -0.1196 0.0440 0.0609 -0.0467 0.0249 0.0079 0.0320 -0.0167 -0.0014 32 O1 2py -0.6214 0.3340 -0.2041 -0.2881 0.1632 0.0751 -0.0344 -0.1528 0.1172 0.0129 33 O1 2py 1.5577 -0.6198 -0.4176 -0.5091 -0.1088 2.2642 -0.0385 -0.2169 -0.1516 -0.0832 34 O1 3d2- -0.1189 0.0418 0.1173 0.1574 -0.0082 -0.1013 0.0093 0.0243 -0.0189 -0.0007 35 O1 3d1- -0.0006 0.0140 0.0965 -0.0614 0.1188 0.0010 0.0461 -0.0133 -0.0106 0.0067 36 O23 1s -0.1192 0.0008 0.9980 1.3658 -0.1999 0.5240 0.0666 0.0436 -0.0272 -0.0146 37 O23 1s -0.3005 0.0043 2.3891 3.2901 -0.4535 1.0875 0.2970 0.4549 -0.0271 0.0155 38 O23 2px 0.2842 -0.0268 0.0178 -0.0176 0.0366 0.0272 -0.0204 -0.0546 0.0102 -0.0060 39 O23 2px -0.7785 0.0583 0.0792 0.2595 -0.1431 -0.3244 0.0525 0.1588 -0.0888 0.0089 40 O23 2px 2.1336 -0.3588 0.3582 0.2215 0.0677 -2.0711 -0.5152 -1.2100 -0.1778 -0.1645 41 O23 2py -0.1838 0.0136 0.0188 0.0512 -0.0249 0.1308 -0.0053 -0.0335 -0.0142 -0.0107 42 O23 2py 0.4970 -0.0438 0.0154 -0.0072 0.0639 -0.5129 -0.0209 -0.0055 0.0782 0.0337 43 O23 2py -1.0445 0.2021 -0.9920 -0.9894 -0.0467 1.2237 -1.0068 -2.7038 -0.6343 -0.4368 44 O23 2pz 0.1214 0.4177 0.1127 -0.1404 -0.0891 -0.0197 0.0047 0.0073 0.0120 -0.0315 45 O23 2pz -0.3264 -1.2008 -0.7151 0.8068 0.5302 0.0866 -0.0291 -0.0233 -0.0584 0.2120 46 O23 2pz 1.3060 4.0144 -0.1438 0.1259 3.7108 0.0339 0.1630 0.1917 0.1274 0.0842 47 O23 3d2- 0.0856 0.0149 0.0534 0.0727 0.0067 0.1042 0.0051 0.0049 0.0285 0.0071 48 O23 3d1- 0.0512 0.1398 -0.0941 0.0865 0.1336 -0.0024 -0.0387 0.0274 0.0139 -0.0044 49 O23 3d0 -0.0166 0.0156 0.0117 0.0061 0.0059 0.1048 0.0101 -0.0093 0.0851 0.0189 50 O23 3d1+ 0.0184 0.0630 -0.1698 0.1231 -0.0629 -0.0054 0.0843 -0.0234 0.0013 0.0025 51 O23 3d2+ 0.1466 -0.0479 0.1387 0.1563 -0.0158 -0.1902 0.0064 0.0323 -0.0377 -0.0057 52 N12 1s -0.0090 -0.0191 0.0430 -0.0847 -0.0061 -0.0298 -0.3322 -0.6030 -0.9009 0.6835 53 N12 2px -0.2432 -0.0239 0.1020 0.0168 0.3053 0.1551 0.5735 0.0625 -0.3579 0.0106 54 N12 2px -0.3097 0.1074 0.2197 -0.0118 0.9137 0.7859 -0.8808 -0.2356 0.5076 0.0736 55 N12 2py 0.1346 0.1003 0.1241 -0.4769 -0.0346 -0.1480 -0.3077 0.1373 -0.1212 -0.0130 56 N12 2py 0.2324 0.2959 -0.0214 0.0952 0.2007 0.0472 0.3643 -0.3805 0.0252 0.2258 57 N12 2pz -0.0024 -0.1451 -0.1860 0.3588 -0.1909 -0.0525 -0.1197 -0.3673 0.1862 0.1987 58 N12 2pz -0.0240 -0.2456 -0.4233 0.9275 -0.6455 -0.1495 0.0768 0.3800 -0.5008 -0.1097 59 N3 2py -0.0570 0.1566 -0.0562 -0.3222 -0.2632 -0.2117 0.2987 -0.1959 0.1666 0.0455 60 N3 2py -0.0754 0.1861 -0.2331 0.0109 -0.6658 -0.6272 -0.4277 0.3570 -0.3098 -0.0550 61 N45 1s 0.0094 0.0298 -0.0695 0.0199 0.0355 -0.0392 -0.0770 -0.4012 -0.4278 -1.2306 62 N45 2px -0.2902 0.2848 -0.1089 0.0634 -0.2943 0.1360 -0.4196 0.4203 -0.2663 -0.1223 63 N45 2px -0.3423 0.2337 -0.2322 0.0833 -0.8672 0.6471 0.6016 -0.7874 0.4754 0.0685 64 N45 2py 0.1482 -0.2199 -0.5097 0.0296 0.1306 -0.1781 0.2743 -0.0709 -0.1670 -0.0697 65 N45 2py 0.0522 -0.3728 0.0888 -0.0164 -0.2169 0.0797 -0.4117 0.0041 0.2228 -0.1781 66 N45 2pz -0.0614 -0.1128 -0.4734 0.0821 -0.1102 0.0194 0.0700 0.3432 -0.3175 0.1721 67 N45 2pz -0.0539 -0.1497 -1.0419 0.1576 -0.4643 0.0529 -0.1132 -0.4588 0.5782 0.0445 68 N6 2py -0.2148 -0.2480 -0.1946 -0.0542 0.3421 -0.1902 -0.2830 -0.0576 0.2702 0.0115 69 N6 2py -0.2308 -0.2811 0.1965 -0.0999 0.6521 -0.5251 0.4163 0.1664 -0.4815 -0.0521 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0168 -0.0408 -0.0195 0.1095 -0.0062 0.4686 1.0501 -0.3767 -0.2833 2 FE1 2py 0.0007 -0.0053 -0.0031 0.0261 0.0037 0.3174 0.7221 -0.2591 -0.2121 3 FE1 2py 0.0204 -0.0406 -0.0180 0.0827 -0.0237 -0.1813 -0.4317 0.1501 0.1602 4 FE1 2py -0.0149 -0.0930 0.0686 -0.6343 0.0916 -0.3209 0.3012 -0.6097 -0.5439 5 FE1 2py -0.0793 0.2498 0.1543 -0.0765 -0.0386 1.2489 -0.4397 1.9593 -2.7106 6 FE1 3d2- 0.0004 0.0019 -0.0006 -0.0053 -0.0020 0.0009 -0.0013 0.0015 -0.0030 7 FE1 3d2- -0.0119 0.0143 0.0282 0.0415 0.0221 0.0055 0.0075 -0.0086 0.0139 8 FE1 3d2- 0.2776 -0.6511 -1.3732 0.0163 -0.4790 -0.3618 -0.0181 -0.4375 0.6357 9 FE1 3d1- 0.0019 0.0001 0.0042 -0.0029 0.0017 -0.0010 0.0007 0.0047 -0.0019 10 FE1 3d1- -0.0163 0.0116 -0.0661 0.0247 -0.0186 0.0189 0.0012 -0.0229 0.0201 11 FE1 3d1- 0.0874 -0.0237 1.1592 0.7074 0.1921 -0.1593 -0.0941 -0.3044 0.6159 12 FE1 4f3- -0.0166 -0.0076 0.0000 -0.0004 0.0002 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0030 0.0069 -0.0082 -0.0049 0.0017 -0.0024 0.0035 -0.0023 0.0033 14 FE1 4f1- -0.0023 0.0013 0.0095 0.0024 0.0006 -0.0035 0.0005 -0.0012 -0.0003 15 FE2 2py 0.0101 -0.0298 0.0137 -0.0599 -0.0986 0.9760 -0.5515 -0.4908 0.2156 16 FE2 2py 0.0038 -0.0067 0.0049 -0.0185 -0.0253 0.6667 -0.3825 -0.3419 0.1641 17 FE2 2py 0.0044 -0.0254 0.0061 -0.0311 -0.0723 -0.3906 0.2346 0.2080 -0.1303 18 FE2 2py 0.1171 -0.2035 -0.0033 0.2942 0.5253 -0.0949 -0.3971 -0.7172 0.3670 19 FE2 2py 0.0733 0.0114 -0.1340 0.1288 0.2544 0.6762 0.9267 1.3468 3.1139 20 FE2 3d2- 0.0018 -0.0009 0.0027 0.0056 0.0027 -0.0010 0.0015 -0.0003 0.0046 21 FE2 3d2- -0.0184 0.0249 -0.0317 -0.0438 -0.0070 0.0157 -0.0029 0.0036 -0.0229 22 FE2 3d2- 0.2629 -0.6140 1.1982 0.4250 -0.5321 -0.3279 -0.1800 -0.3363 -0.7309 23 FE2 3d1- -0.0031 0.0042 0.0053 -0.0004 -0.0064 0.0012 0.0012 -0.0021 -0.0057 24 FE2 3d1- 0.0186 -0.0258 -0.0680 -0.0032 0.0433 -0.0183 -0.0107 0.0099 0.0340 25 FE2 3d1- 0.0783 -0.0466 1.1003 0.6833 0.2690 0.1216 -0.0242 0.1078 0.6753 26 FE2 4f3- -0.0195 -0.0080 -0.0011 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0006 27 FE2 4f2- -0.0003 -0.0065 -0.0075 -0.0015 -0.0017 0.0003 0.0034 0.0016 0.0031 28 FE2 4f1- -0.0009 0.0008 -0.0062 -0.0022 -0.0001 -0.0010 -0.0027 -0.0012 0.0007 29 H23 1s -0.1983 0.6105 -0.0063 0.0717 -0.1930 0.0003 0.0207 0.0674 0.0533 30 H23 1s 1.1709 -3.4205 0.0225 -0.4419 0.9923 -0.9647 -0.3734 -1.3065 -0.3813 31 O1 2py -0.0010 0.0113 -0.0040 -0.0064 0.0088 -0.0126 -0.0022 -0.0233 0.0011 32 O1 2py 0.0346 -0.0079 0.0233 0.0349 -0.0489 0.0843 0.0157 0.1677 0.0026 33 O1 2py -0.5419 0.0695 0.0380 -0.2420 0.4734 -0.5106 -0.1237 -0.9065 -0.0902 34 O1 3d2- 0.0206 0.0177 -0.0019 -0.0042 0.0066 0.0168 0.0048 0.0120 0.0006 35 O1 3d1- 0.0044 -0.0025 0.0460 0.0123 0.0000 0.0017 -0.0099 -0.0025 -0.0005 36 O23 1s -0.1581 0.3927 0.0308 -0.1433 0.3352 0.2074 0.0577 0.2051 0.0362 37 O23 1s -0.6139 1.6047 0.0984 -0.3940 0.8693 0.8007 0.2523 0.7190 0.1409 38 O23 2px -0.0011 -0.0023 0.0056 0.0093 -0.0159 0.0359 0.0098 0.0133 -0.0032 39 O23 2px 0.1292 -0.1153 -0.0265 -0.0864 0.1429 -0.1913 -0.0525 -0.1949 -0.0137 40 O23 2px 0.0932 -2.6108 -0.0335 0.0682 -0.1057 -0.9024 -0.3021 -1.3031 -0.2583 41 O23 2py -0.0143 0.0227 0.0000 0.0037 -0.0110 0.0374 0.0135 -0.0233 -0.0030 42 O23 2py 0.1003 -0.3325 0.0090 -0.0737 0.1644 -0.1622 -0.0617 0.0002 -0.0135 43 O23 2py 1.5332 -3.2120 -0.0256 -0.4390 0.6424 -2.5984 -0.7718 -4.0935 -0.6818 44 O23 2pz 0.0024 0.0102 -0.0450 0.0546 0.0307 0.0019 -0.0032 -0.0019 0.0081 45 O23 2pz -0.0226 -0.0341 0.2723 -0.4439 -0.2226 -0.0449 0.1454 0.0279 -0.0833 46 O23 2pz -0.0767 0.3157 1.0748 1.4059 0.4274 0.1259 -0.4962 0.1576 -2.7205 47 O23 3d2- -0.0221 -0.0073 0.0023 -0.0012 0.0092 0.0074 0.0004 0.0192 0.0035 48 O23 3d1- -0.0094 0.0169 0.0098 -0.0029 -0.0041 0.0028 -0.0160 0.0026 -0.0452 49 O23 3d0 -0.0224 0.0570 0.0080 -0.0108 0.0266 -0.0007 -0.0003 -0.0045 0.0015 50 O23 3d1+ -0.0004 0.0106 -0.0455 -0.0160 -0.0064 -0.0005 0.0034 0.0049 -0.0236 51 O23 3d2+ -0.0413 -0.0120 -0.0020 -0.0019 0.0062 0.0157 0.0054 0.0036 0.0005 52 N12 1s -0.3045 0.4947 -0.1514 -0.1213 -0.0032 0.0802 -0.0422 0.1532 -0.2478 53 N12 2px -0.4162 -0.2202 -0.3797 0.0217 -0.0580 -0.0222 -0.0033 -0.0143 -0.0064 54 N12 2px 0.6916 0.5096 1.1697 -0.0376 0.2330 0.0386 0.0739 -0.0444 0.0679 55 N12 2py 0.2279 0.1537 0.0150 -0.5151 0.1775 0.0607 0.0271 0.0681 -0.1096 56 N12 2py -0.4571 -0.2054 -0.0965 1.0854 -0.3852 -0.3990 0.0007 -0.5846 0.5278 57 N12 2pz -0.0722 0.1253 0.2749 0.5227 -0.1650 0.0537 -0.0318 0.0769 -0.0497 58 N12 2pz 0.0916 -0.2492 -0.9048 -1.3365 0.2921 -0.3243 0.2146 -0.5144 0.3635 59 N3 2py -0.2771 -0.0637 0.3462 -0.2548 0.1504 0.0498 0.0217 0.0475 -0.0329 60 N3 2py 0.5024 0.0691 -1.0922 0.5424 -0.4192 -0.2365 -0.0763 -0.2619 0.1658 61 N45 1s -0.2231 0.4431 0.1556 0.0657 0.0454 0.0162 0.0641 0.0856 0.2523 62 N45 2px -0.4678 -0.2289 0.3213 0.0721 -0.0677 -0.0246 -0.0128 -0.0201 -0.0039 63 N45 2px 0.7531 0.5537 -1.0219 -0.2651 0.2661 0.1047 -0.0238 -0.0034 -0.0756 64 N45 2py 0.2817 0.1744 0.0122 0.1917 0.4771 0.0516 -0.0067 0.0217 0.0886 65 N45 2py -0.5422 -0.2473 0.0422 -0.4153 -1.0495 -0.2840 -0.1544 -0.4028 -0.5869 66 N45 2pz 0.0864 -0.0872 0.2705 0.2561 0.4846 -0.0317 -0.0676 -0.0856 -0.0898 67 N45 2pz -0.1528 0.1557 -0.8823 -0.7313 -1.0628 0.1645 0.3619 0.4982 0.5206 68 N6 2py -0.3099 -0.0389 -0.2777 0.0543 0.3421 0.0512 0.0053 0.0300 0.0503 69 N6 2py 0.5769 -0.0150 0.9115 -0.0178 -0.8393 -0.2398 -0.0509 -0.1996 -0.2344 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1130 2.3271 0.4589 0.9314 1.8296 3.6574 0.0627 0.0314 0.0624 0.0307 2px 2.0881 2.1907 0.0000 0.0000 1.5224 3.6268 0.6059 0.3500 0.5654 1.1404 2pz 2.2643 2.4350 0.0000 0.0000 1.6106 3.2580 1.2623 1.5735 1.1545 0.5749 3d0 1.9609 1.6685 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8114 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0492 1.1139 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0915 2.1742 0.0000 0.0000 1.9099 3.2315 1.8306 -0.0148 1.7350 -0.0174 3d2- 1.0359 1.1450 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1287 1.2025 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8662 15.0828 0.4589 0.9314 6.8949 13.8183 3.7616 1.9401 3.5172 1.7286 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16604574 0.00000000 -2.77772171 Total nuclear -0.00113384 0.00000000 0.79368492 Total 0.16491191 0.00000000 -1.98403679 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.25802479 0.00000000 1.74268844 -214.23924667 0.00000000 -453.45141491 Total nuclear 184.04612900 0.00000000 -0.00003050 184.03777158 0.00000000 456.81936369 Total -29.21189580 0.00000000 1.74265795 -30.20147508 0.00000000 3.36794878 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00780826) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.58730600 0.00000000 2.61403266 119.11547319 0.00000000 -239.70277918 Total nuclear -136.38243864 0.00000000 -0.00004574 -136.39497476 0.00000000 272.77741340 Total -15.79513264 0.00000000 2.61398692 -17.27950157 0.00000000 33.07463422 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000202 -0.00000289 -0.00000087 VJTIP 0.00000277 0.00000079 0.00000356 VJTIM 0.00000206 -0.00000185 0.00000022 ATVX -0.00000980 -0.00000229 -0.00001209 AIVX -0.00000655 -0.00000167 -0.00000822 VJAIP -0.00000506 0.00000142 -0.00000364 VJAIM -0.00000456 0.00000112 -0.00000344 BVATP -0.00000037 -0.00000025 -0.00000062 BVATM -0.00000016 -0.00000102 -0.00000117 BJATP 0.00000322 -0.00000076 0.00000247 BJATM 0.00000231 -0.00000059 0.00000172 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001411 -0.00000798 -0.00002208 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations16162.5920102.07 Properties 880.68 981.00 Gradients 699.93 727.17 Total time37503.7547712.42 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09409779 -0.00002208 -0.00001945 -0.00826138 1 2 1 -0.09409779 -0.00002208 2 -0.00001945 -0.00826138 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09409779 2 -0.00002077 -0.00826138 Energies and eigenvectors: -305.09409780 -305.00826137 0.99999997 -0.00024194 0.00024194 0.99999997 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3010 u220du 2ud0 -0.107323 0.011518 3017 u220du d20u 0.124174 0.015419 3019 u220du dudu 0.221231 0.048943 3020 u220du uddu 0.159100 0.025313 3022 u220du d02u -0.118359 0.014009 3025 u220du u20d 0.062469 0.003902 3027 u220du duud 0.157253 0.024729 3028 u220du udud 0.072044 0.005190 3030 u220du uudd 0.081954 0.006716 3031 u220du u02d -0.059555 0.003547 3040 u220du 0ud2 0.102637 0.010534 3115 u2dudu 2ud0 0.085323 0.007280 3122 u2dudu d20u -0.098826 0.009767 3124 u2dudu dudu -0.175994 0.030974 3125 u2dudu uddu -0.126585 0.016024 3127 u2dudu d02u 0.094189 0.008872 3132 u2dudu duud -0.125120 0.015655 3133 u2dudu udud -0.057313 0.003285 3135 u2dudu uudd -0.065215 0.004253 3145 u2dudu 0ud2 -0.081625 0.006663 3299 u2uddu dudu 0.055461 0.003076 3395 u202du 2ud0 0.105115 0.011049 3402 u202du d20u -0.121705 0.014812 3404 u202du dudu -0.216798 0.047002 3405 u202du uddu -0.155921 0.024311 3407 u202du d02u 0.116011 0.013458 3410 u202du u20d -0.061234 0.003750 3412 u202du duud -0.154115 0.023751 3413 u202du udud -0.070600 0.004984 3415 u202du uudd -0.080328 0.006453 3416 u202du u02d 0.058380 0.003408 3425 u202du 0ud2 -0.100568 0.010114 4968 u220ud 2ud0 0.061956 0.003839 4969 u220uu 2dd0 -0.051038 0.002605 4978 u220ud d20u -0.071609 0.005128 4980 u220ud dudu -0.127592 0.016280 4981 u220ud uddu -0.091799 0.008427 4982 u220uu dddu -0.133015 0.017693 4984 u220ud d02u 0.068257 0.004659 4989 u220uu d20d -0.062420 0.003896 4991 u220ud duud -0.090713 0.008229 4993 u220uu ddud -0.058023 0.003367 4997 u220uu dudd -0.096554 0.009323 4998 u220uu uddd -0.074844 0.005602 5001 u220uu d02d 0.059492 0.003539 5013 u220ud 0ud2 -0.059250 0.003511 5131 u2duud d20u 0.057164 0.003268 5133 u2duud dudu 0.101803 0.010364 5134 u2duud uddu 0.073253 0.005366 5135 u2duuu dddu 0.105899 0.011215 5137 u2duud d02u -0.054479 0.002968 5144 u2duud duud 0.072390 0.005240 5150 u2duuu dudd 0.076832 0.005903 5151 u2duuu uddd 0.059582 0.003550 5529 u202ud 2ud0 -0.060682 0.003682 5539 u202ud d20u 0.070186 0.004926 5541 u202ud dudu 0.125038 0.015634 5542 u202ud uddu 0.089966 0.008094 5543 u202uu dddu 0.130358 0.016993 5545 u202ud d02u -0.066904 0.004476 5550 u202uu d20d 0.061175 0.003742 5552 u202ud duud 0.088903 0.007904 5554 u202uu ddud 0.056860 0.003233 5558 u202uu dudd 0.094610 0.008951 5559 u202uu uddd 0.073352 0.005381 5562 u202uu d02d -0.058308 0.003400 5574 u202ud 0ud2 0.058057 0.003371 5937 u2uudd 2ud0 -0.071295 0.005083 5938 u2uudu 2dd0 0.058687 0.003444 5947 u2uudd d20u 0.082499 0.006806 5949 u2uudd dudu 0.146982 0.021604 5950 u2uudd uddu 0.105760 0.011185 5951 u2uudu dddu 0.153137 0.023451 5953 u2uudd d02u -0.078643 0.006185 5958 u2uudu d20d 0.071795 0.005155 5960 u2uudd duud 0.104483 0.010917 5962 u2uudu ddud 0.066663 0.004444 5965 u2uudd uudd 0.054490 0.002969 5966 u2uudu dudd 0.111098 0.012343 5967 u2uudu uddd 0.086060 0.007406 5970 u2uudu d02d -0.068432 0.004683 5982 u2uudd 0ud2 0.068202 0.004651 5983 u2uudu 0dd2 -0.056134 0.003151 11497 u2uuud dddu -0.118587 0.014063 11499 u2uuud d20d -0.055696 0.003102 11500 u2uuud ddud -0.051849 0.002688 11502 u2uuud dudd -0.086107 0.007414 11503 u2uuud uddd -0.066855 0.004470 11504 u2uuuu dddd -0.099899 0.009980 11506 u2uuud d02d 0.053088 0.002818 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.059076 0.003490 1676 u22020 2du0 -0.118623 0.014071 1680 u22020 2ud0 -0.054396 0.002959 1685 u22020 ud20 -0.063451 0.004026 1701 u22020 u20d 0.168190 0.028288 1705 u22020 udud 0.392565 0.154107 1707 u22020 uudd 0.086552 0.007491 1708 u22020 u02d -0.160004 0.025601 1713 u22020 ud02 0.061030 0.003725 1716 u22020 0du2 0.113306 0.012838 1718 u22020 0ud2 0.051971 0.002701 1719 u22020 0022 -0.053584 0.002871 1829 u2du20 2du0 0.094209 0.008875 1838 u2du20 ud20 0.050349 0.002535 1854 u2du20 u20d -0.133749 0.017889 1858 u2du20 udud -0.312112 0.097414 1860 u2du20 uudd -0.068751 0.004727 1861 u2du20 u02d 0.127236 0.016189 1869 u2du20 0du2 -0.090060 0.008111 2113 u2ud20 udud 0.098621 0.009726 2234 u20220 2200 0.057753 0.003335 2237 u20220 2du0 0.115968 0.013449 2241 u20220 2ud0 0.053176 0.002828 2246 u20220 ud20 0.062008 0.003845 2262 u20220 u20d -0.164609 0.027096 2266 u20220 udud -0.384213 0.147619 2268 u20220 uudd -0.084708 0.007175 2269 u20220 u02d 0.156640 0.024536 2274 u20220 ud02 -0.059720 0.003566 2277 u20220 0du2 -0.110872 0.012293 2279 u20220 0ud2 -0.050853 0.002586 2280 u20220 0022 0.052447 0.002751 3009 u220du d2u0 0.109598 0.012012 3011 u220du u2d0 -0.063238 0.003999 3114 u2dudu d2u0 -0.087104 0.007587 3116 u2dudu u2d0 0.050260 0.002526 3394 u202du d2u0 -0.107306 0.011515 3396 u202du u2d0 0.061918 0.003834 4494 u2uu20 2dd0 0.086959 0.007562 4501 u2uu20 d20d 0.106466 0.011335 4502 u2uu20 ddud 0.240530 0.057855 4505 u2uu20 dudd 0.064112 0.004110 4506 u2uu20 uddd 0.205218 0.042114 4508 u2uu20 d02d -0.101282 0.010258 4512 u2uu20 0dd2 -0.083110 0.006907 4967 u220ud d2u0 -0.063126 0.003985 4971 u220uu d2d0 0.051609 0.002664 5120 u2duud d2u0 0.050347 0.002535 5528 u202ud d2u0 0.061851 0.003826 5532 u202uu d2d0 -0.050583 0.002559 5936 u2uudd d2u0 0.072740 0.005291 5940 u2uudu d2d0 -0.059409 0.003529 6979 u22002 udud -0.052279 0.002733 7540 u20202 udud 0.051593 0.002662 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409334.97 8184.0010766118.92 60 LUSCR2 22974.69 3672.00 796358.73 126.00 21520.12 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323576.84 17899.0011316086.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2881.93 0.08 SIGMA1 39034 318.01 0.01 CNTRCT 780 1903.32 0.05 SBDIAG 2 11842.58 0.32 PCG 2 803.16 0.02 SIGMA 24 15932.30 0.42 DIADNS 52 897.72 0.02 TRDNS2O 2 456.17 0.01 MKTG3 2 1036.99 0.03 - - - - - - - - - - - - - - - - - - - - - - - - Total 37504.33 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Jan 9 00:45:28 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Thu Jan 9 00:45:28 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Thu Jan 9 04:50:49 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Thu Jan 9 04:50:50 CET 2003 Input File: yannick.temp_interpret.2696 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 04:50:50 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0661404096 H23 -2.4500297442 -4.2435686800 0.0661404096 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0661404096 O23 -1.4874033256 -2.5760744676 0.0661404096 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.066140 2.593000 0.000000 0.035000 4 H23 -2.450030 -4.243569 0.066140 -1.296500 -2.245600 0.035000 5 H23 -2.450030 4.243569 0.066140 -1.296500 2.245600 0.035000 6 O1 2.974618 0.000000 0.066140 1.574100 0.000000 0.035000 7 O23 -1.487403 -2.576074 0.066140 -0.787100 -1.363200 0.035000 8 O23 -1.487403 2.576074 0.066140 -0.787100 1.363200 0.035000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.416292 5.473961 0.000000 4 H23 5.416286 5.473956 8.487148 0.000000 5 H23 5.416286 5.473956 8.487148 8.487137 0.000000 6 O1 3.764835 3.847339 1.925442 6.887284 6.887284 0.000000 7 O23 3.764859 3.847362 6.887368 1.925406 6.887248 5.152261 8 O23 3.764859 3.847362 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.424466 9.534334 6.424516 5.710707 10 N12 4.157378 7.928509 6.424466 6.424516 9.534334 5.710707 11 N3 4.157432 7.928538 9.534397 6.424497 6.424497 7.920935 12 N45 7.928509 4.157378 6.522548 9.600697 6.522597 5.820829 13 N45 7.928509 4.157378 6.522548 6.522597 9.600697 5.820829 14 N6 7.928538 4.157432 9.600760 6.522578 6.522578 8.000692 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.920905 5.710796 0.000000 10 N12 5.710796 7.920905 5.847568 0.000000 11 N3 5.710707 5.710707 5.847684 5.847684 0.000000 12 N45 8.000663 5.820916 9.599808 11.240568 11.240628 0.000000 13 N45 5.820916 8.000663 11.240568 9.599808 11.240628 5.847568 14 N6 5.820828 5.820828 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.866178 2.896696 0.000000 4 H23 2.866175 2.896693 4.491206 0.000000 5 H23 2.866175 2.896693 4.491206 4.491200 0.000000 6 O1 1.992265 2.035924 1.018900 3.644594 3.644594 0.000000 7 O23 1.992278 2.035937 3.644639 1.018881 3.644575 2.726459 8 O23 1.992278 2.035937 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.399681 5.045352 3.399708 3.021976 10 N12 2.199990 4.195587 3.399681 3.399708 5.045352 3.021976 11 N3 2.200019 4.195602 5.045386 3.399697 3.399697 4.191578 12 N45 4.195587 2.199990 3.451584 5.080471 3.451610 3.080250 13 N45 4.195587 2.199990 3.451584 3.451610 5.080471 3.080250 14 N6 4.195602 2.200019 5.080504 3.451600 3.451600 4.233784 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.191563 3.022023 0.000000 10 N12 3.022023 4.191563 3.094400 0.000000 11 N3 3.021976 3.021976 3.094461 3.094461 0.000000 12 N45 4.233769 3.080296 5.080000 5.948253 5.948285 0.000000 13 N45 3.080296 4.233769 5.948253 5.080000 5.948285 3.094400 14 N6 3.080250 3.080250 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66792385 au Total Nuclear Potential Energy 375.66792385 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992620 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 55.29 0.02 ONEEL_ 11 128.12 0.05 M1INT 336 0.18 0.00 DRV2EL 1 2007.05 0.72 SORT2 1 587.39 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2784.01 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2007.04 k2 2.93 Seward 2784.01 Communication 0.00 Elapsed times: 1 k4 2827.27 k2 3.02 Seward 7196.16 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Thu Jan 9 05:02:50 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Thu Jan 9 05:02:51 CET 2003 Input File: yannick.temp_interpret.12920 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 05:02:51 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 04:50:56 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.06614 4 H23 -2.45003 -4.24357 0.06614 5 O1 2.97462 0.00000 0.06614 6 O23 -1.48740 -2.57607 0.06614 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.06614 12 O23 -1.48740 2.57607 0.06614 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.667924 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 26 6 0 -303.56162844 0.00E+00 4 97 1 0.58E-01 -0.46E-02 0.93 0.00 SX NO 17.76 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56125511 0.37E-03 4 97 1 -0.43E-01 0.23E-02 0.92 0.30 SX NO 10.30 3 21 5 0 -303.56180241 -0.55E-03 4 97 1 -0.11E-01 -0.10E-02 0.92 1.22 QN YES 7.48 4 6 5 0 -303.56184657 -0.44E-04 6 102 1 0.78E-03 -0.10E-02 0.92 1.02 QN YES 6.12 5 22 5 0 -303.56185014 -0.36E-05 6 102 1 0.44E-03 0.13E-02 0.91 1.17 QN YES 7.56 6 39 5 0 -303.56185165 -0.15E-05 4 97 1 0.34E-03 -0.34E-03 0.91 1.00 QN YES 9.10 7 9 4 0 -303.56185177 -0.12E-06 3 97 1 -0.19E-03 -0.51E-03 0.91 2.50 LS YES 6.39 8 34 4 0 -303.56185171 0.56E-07 4 97 1 -0.67E-03 0.21E-03 0.91 0.30 QN NO 8.65 9 45 4 0 -303.56185186 -0.15E-06 6 102 1 0.32E-04 0.12E-03 0.91 0.99 QN YES 9.64 10 1 4 0 -303.56185187 -0.81E-08 16 23 1 0.24E-04 0.41E-03 0.91 2.18 QN YES 5.67 11 51 4 0 -303.56185188 -0.74E-08 3 97 1 0.72E-04 0.30E-04 0.91 0.81 QN YES 10.18 12 4 4 0 -303.56185188 -0.27E-08 6 102 1 -0.18E-04 -0.12E-03 0.91 1.73 QN YES 5.93 13 19 3 0 -303.56185188 -0.11E-08 4 97 1 -0.84E-05 -0.71E-04 0.91 1.29 QN YES 7.29 14 23 3 0 -303.56185188 -0.28E-09 3 97 1 -0.74E-05 -0.51E-04 0.91 1.41 QN YES 7.65 15 14 3 0 -303.56185188 -0.17E-09 16 18 1 -0.34E-05 0.30E-04 0.91 1.46 QN YES 6.83 16 12 3 0 -303.56185188 -0.14E-09 3 97 1 0.36E-05 0.26E-04 0.91 1.74 QN YES 6.66 17 12 3 0 -303.56185188 -0.22E-09 3 97 1 0.87E-05 0.31E-04 0.91 1.82 QN YES 6.65 18 9 3 0 -303.56185189 -0.30E-09 3 97 1 0.10E-04 0.46E-04 0.91 1.95 QN YES 6.39 19 8 3 0 -303.56185189 -0.40E-09 3 97 1 0.71E-05 0.49E-04 0.91 1.82 QN YES 6.30 20 7 3 0 -303.56185189 -0.38E-09 6 102 1 -0.41E-05 0.31E-04 0.91 1.66 QN YES 6.20 21 6 3 0 -303.56185189 -0.24E-09 3 97 1 -0.33E-05 0.12E-04 0.91 1.46 QN YES 6.11 22 5 3 0 -303.56185189 -0.90E-10 3 97 1 -0.28E-05 -0.57E-05 0.91 1.42 QN YES 6.03 Convergence after 22 iterations 23 2 3 0 -303.56185189 -0.32E-10 16 21 1 -0.11E-05 -0.57E-05 0.91 1.42 QN YES 5.73 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.617146 conf/sym 111111 2222 Coeff Weight 3007 u220du 2200 -0.05008 0.00251 3010 u220du 2ud0 -0.11235 0.01262 3017 u220du d20u 0.12156 0.01478 3019 u220du dudu 0.22051 0.04862 3020 u220du uddu 0.15699 0.02465 3022 u220du d02u -0.11593 0.01344 3025 u220du u20d 0.06033 0.00364 3027 u220du duud 0.15548 0.02417 3028 u220du udud 0.07148 0.00511 3030 u220du uudd 0.07939 0.00630 3031 u220du u02d -0.05754 0.00331 3040 u220du 0ud2 0.10740 0.01153 3115 u2dudu 2ud0 0.08964 0.00803 3122 u2dudu d20u -0.09709 0.00943 3124 u2dudu dudu -0.17604 0.03099 3125 u2dudu uddu -0.12535 0.01571 3127 u2dudu d02u 0.09258 0.00857 3132 u2dudu duud -0.12415 0.01541 3133 u2dudu udud -0.05706 0.00326 3135 u2dudu uudd -0.06341 0.00402 3145 u2dudu 0ud2 -0.08572 0.00735 3299 u2uddu dudu 0.05447 0.00297 3395 u202du 2ud0 0.11011 0.01212 3402 u202du d20u -0.11922 0.01421 3404 u202du dudu -0.21622 0.04675 3405 u202du uddu -0.15395 0.02370 3407 u202du d02u 0.11370 0.01293 3410 u202du u20d -0.05918 0.00350 3412 u202du duud -0.15247 0.02325 3413 u202du udud -0.07009 0.00491 3415 u202du uudd -0.07787 0.00606 3416 u202du u02d 0.05644 0.00319 3425 u202du 0ud2 -0.10530 0.01109 4968 u220ud 2ud0 0.06485 0.00421 4969 u220uu 2dd0 -0.05312 0.00282 4978 u220ud d20u -0.07009 0.00491 4980 u220ud dudu -0.12716 0.01617 4981 u220ud uddu -0.09058 0.00820 4982 u220uu dddu -0.13194 0.01741 4984 u220ud d02u 0.06685 0.00447 4989 u220uu d20d -0.06145 0.00378 4991 u220ud duud -0.08968 0.00804 4993 u220uu ddud -0.05783 0.00334 4997 u220uu dudd -0.09728 0.00946 4998 u220uu uddd -0.07304 0.00534 5001 u220uu d02d 0.05860 0.00343 5013 u220ud 0ud2 -0.06199 0.00384 5014 u220uu 0dd2 0.05077 0.00258 5121 u2duud 2ud0 -0.05190 0.00269 5131 u2duud d20u 0.05616 0.00315 5133 u2duud dudu 0.10183 0.01037 5134 u2duud uddu 0.07254 0.00526 5135 u2duuu dddu 0.10540 0.01111 5137 u2duud d02u -0.05355 0.00287 5144 u2duud duud 0.07183 0.00516 5150 u2duuu dudd 0.07768 0.00603 5151 u2duuu uddd 0.05835 0.00340 5529 u202ud 2ud0 -0.06356 0.00404 5530 u202uu 2dd0 0.05206 0.00271 5539 u202ud d20u 0.06874 0.00473 5541 u202ud dudu 0.12469 0.01555 5542 u202ud uddu 0.08882 0.00789 5543 u202uu dddu 0.12939 0.01674 5545 u202ud d02u -0.06556 0.00430 5550 u202uu d20d 0.06026 0.00363 5552 u202ud duud 0.08795 0.00773 5554 u202uu ddud 0.05670 0.00322 5558 u202uu dudd 0.09539 0.00910 5559 u202uu uddd 0.07163 0.00513 5562 u202uu d02d -0.05746 0.00330 5574 u202ud 0ud2 0.06078 0.00369 5937 u2uudd 2ud0 -0.07469 0.00558 5938 u2uudu 2dd0 0.06112 0.00374 5947 u2uudd d20u 0.08082 0.00653 5949 u2uudd dudu 0.14660 0.02149 5950 u2uudd uddu 0.10443 0.01091 5951 u2uudu dddu 0.15201 0.02311 5953 u2uudd d02u -0.07708 0.00594 5958 u2uudu d20d 0.07073 0.00500 5960 u2uudd duud 0.10337 0.01069 5962 u2uudu ddud 0.06648 0.00442 5965 u2uudd uudd 0.05283 0.00279 5966 u2uudu dudd 0.11202 0.01255 5967 u2uudu uddd 0.08405 0.00706 5970 u2uudu d02d -0.06745 0.00455 5982 u2uudd 0ud2 0.07142 0.00510 5983 u2uudu 0dd2 -0.05844 0.00341 11497 u2uuud dddu -0.11770 0.01385 11499 u2uuud d20d -0.05486 0.00301 11500 u2uuud ddud -0.05171 0.00267 11502 u2uuud dudd -0.08681 0.00754 11503 u2uuud uddd -0.06529 0.00426 11504 u2uuuu dddd -0.09990 0.00998 11506 u2uuud d02d 0.05232 0.00274 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.506558 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.06084 0.00370 1676 u22020 2du0 -0.12393 0.01536 1680 u22020 2ud0 -0.05743 0.00330 1683 u22020 2020 0.05011 0.00251 1685 u22020 ud20 -0.06485 0.00421 1701 u22020 u20d 0.16417 0.02695 1703 u22020 20ud 0.05153 0.00266 1705 u22020 udud 0.38862 0.15103 1706 u22020 02ud -0.05366 0.00288 1707 u22020 uudd 0.08667 0.00751 1708 u22020 u02d -0.15627 0.02442 1713 u22020 ud02 0.06235 0.00389 1714 u22020 0202 0.05031 0.00253 1716 u22020 0du2 0.11832 0.01400 1718 u22020 0ud2 0.05484 0.00301 1719 u22020 0022 -0.05519 0.00305 1829 u2du20 2du0 0.09878 0.00976 1838 u2du20 ud20 0.05164 0.00267 1854 u2du20 u20d -0.13101 0.01716 1858 u2du20 udud -0.31008 0.09615 1860 u2du20 uudd -0.06909 0.00477 1861 u2du20 u02d 0.12470 0.01555 1869 u2du20 0du2 -0.09438 0.00891 2113 u2ud20 udud 0.09620 0.00925 2234 u20220 2200 0.05952 0.00354 2237 u20220 2du0 0.12124 0.01470 2241 u20220 2ud0 0.05618 0.00316 2246 u20220 ud20 0.06342 0.00402 2262 u20220 u20d -0.16078 0.02585 2264 u20220 20ud -0.05050 0.00255 2266 u20220 udud -0.38061 0.14487 2267 u20220 02ud 0.05257 0.00276 2268 u20220 uudd -0.08488 0.00721 2269 u20220 u02d 0.15308 0.02343 2274 u20220 ud02 -0.06105 0.00373 2277 u20220 0du2 -0.11586 0.01342 2279 u20220 0ud2 -0.05370 0.00288 2280 u20220 0022 0.05406 0.00292 3009 u220du d2u0 0.10896 0.01187 3011 u220du u2d0 -0.06287 0.00395 3114 u2dudu d2u0 -0.08691 0.00755 3116 u2dudu u2d0 0.05015 0.00252 3394 u202du d2u0 -0.10675 0.01140 3396 u202du u2d0 0.06160 0.00379 4494 u2uu20 2dd0 0.09058 0.00820 4501 u2uu20 d20d 0.10490 0.01100 4502 u2uu20 ddud 0.24029 0.05774 4505 u2uu20 dudd 0.06549 0.00429 4506 u2uu20 uddd 0.20226 0.04091 4508 u2uu20 d02d -0.09984 0.00997 4512 u2uu20 0dd2 -0.08653 0.00749 4967 u220ud d2u0 -0.06274 0.00394 4971 u220uu d2d0 0.05131 0.00263 5120 u2duud d2u0 0.05023 0.00252 5528 u202ud d2u0 0.06152 0.00378 5532 u202uu d2d0 -0.05033 0.00253 5936 u2uudd d2u0 0.07237 0.00524 5940 u2uudu d2d0 -0.05912 0.00349 6979 u22002 udud -0.05186 0.00269 7540 u20202 udud 0.05123 0.00262 Natural orbitals and occupation numbers for root 1 sym 1: 1.021989 1.999990 1.013918 0.978012 1.000000 0.986090 sym 2: 1.010510 1.020817 0.979183 0.989490 Natural orbitals and occupation numbers for root 2 sym 1: 1.000013 1.984915 1.015887 0.989935 1.863495 0.145665 sym 2: 1.001909 1.095495 0.997149 0.905535 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56185189 RASSCF energy for state 2 -303.50655790 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.539E-05 Max non-diagonal density matrix element -0.568E-05 Maximum BLB matrix element -0.109E-05 (orbital pair 16, 21 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.61714587 a.u. root number 2 E = -303.50655790 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8220 -4.5261 -3.2531 -3.2494 -2.9674 -2.9665 -1.5536 -1.5325 -0.9733 -0.8945 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0007 0.0190 0.0039 -0.0324 -0.0220 2 FE1 1s 0.0009 0.7578 -0.0005 -0.0002 0.0011 -0.0023 0.0399 0.0080 -0.0683 -0.0484 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0025 0.0282 0.0060 -0.0566 -0.0318 4 FE1 1s 0.0018 0.0259 0.0085 0.0009 0.0017 -0.0064 -0.0640 -0.0150 0.0651 -0.0054 5 FE1 1s -0.0075 -0.0157 0.0329 0.0135 -0.0013 0.0038 0.0122 0.0186 -0.0826 0.0796 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0002 -0.0016 0.0038 0.0016 0.0057 -0.0465 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1055 -0.0339 0.0010 -0.0048 -0.0004 -0.0054 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.6979 -0.2242 0.0069 -0.0330 -0.0030 -0.0381 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3781 -0.1208 0.0025 -0.0119 -0.0019 -0.0184 10 FE1 2px -0.0025 0.0002 0.0008 -0.0037 -0.0059 -0.0020 -0.0043 0.0214 0.0028 0.0312 11 FE1 2px 0.0007 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0068 -0.0010 -0.0004 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0335 -0.1047 -0.0051 -0.0011 0.0075 0.0017 13 FE1 2pz -0.0001 -0.0008 -0.0050 -0.0018 0.2219 -0.6931 -0.0356 -0.0073 0.0532 0.0122 14 FE1 2pz -0.0001 0.0002 -0.0029 -0.0010 0.1230 -0.3823 -0.0148 -0.0028 0.0230 -0.0029 15 FE1 2pz -0.0001 -0.0051 -0.0126 -0.0032 0.0008 -0.0021 0.0146 0.0029 -0.0086 0.0969 16 FE1 2pz 0.0010 0.0033 -0.0098 -0.0037 -0.0003 0.0026 -0.0069 -0.0051 0.0215 0.0588 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0007 0.0015 -0.0077 0.0018 0.1318 0.0036 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0011 0.0003 -0.0003 -0.0020 0.0010 0.0540 -0.0061 19 FE1 3d0 0.0016 0.0025 -0.0013 -0.0011 0.0023 -0.0067 0.0007 -0.0030 0.0183 -0.1156 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0031 -0.0134 -0.0104 -0.0323 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0024 -0.0108 -0.0042 -0.0157 22 FE1 3d1+ 0.0037 0.0000 -0.0005 0.0008 -0.0001 -0.0002 0.0006 -0.0049 -0.0006 -0.0214 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0000 -0.0023 0.0103 0.0017 0.0153 24 FE1 3d2+ -0.0008 0.0000 0.0001 0.0000 0.0004 -0.0001 -0.0013 0.0079 0.0002 0.0074 25 FE1 3d2+ 0.0032 -0.0001 0.0001 -0.0025 -0.0007 0.0002 -0.0002 -0.0020 -0.0008 -0.0137 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0013 -0.0024 -0.0005 -0.0001 -0.0003 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0042 0.0020 -0.0001 0.0006 0.0000 0.0009 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0009 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0015 0.0007 0.0002 -0.0006 0.0202 0.0043 -0.0491 0.0400 31 FE2 1s 0.7788 -0.0011 0.0024 0.0011 0.0001 -0.0003 0.0437 0.0095 -0.1076 0.0844 32 FE2 1s 0.5027 -0.0003 0.0042 0.0013 0.0014 -0.0040 0.0312 0.0069 -0.0861 0.0853 33 FE2 1s 0.0094 -0.0017 -0.0084 -0.0021 -0.0040 0.0113 -0.0997 -0.0213 0.1931 -0.0781 34 FE2 1s 0.0028 0.0079 -0.0357 -0.0134 0.0015 -0.0034 0.0051 -0.0148 0.0181 -0.0602 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0015 0.0000 0.0007 -0.0014 -0.0012 0.0082 0.0262 36 FE2 2px 0.0000 0.0000 0.0359 -0.1068 0.0001 0.0001 0.0008 -0.0042 -0.0002 -0.0052 37 FE2 2px -0.0002 0.0000 0.2389 -0.7102 0.0009 0.0003 0.0059 -0.0294 -0.0014 -0.0373 38 FE2 2px 0.0006 0.0000 0.1217 -0.3620 0.0006 0.0002 0.0020 -0.0086 -0.0013 -0.0169 39 FE2 2px 0.0019 -0.0001 0.0001 0.0026 -0.0001 -0.0002 -0.0055 0.0243 0.0018 0.0388 40 FE2 2px -0.0049 0.0001 -0.0013 0.0005 -0.0002 -0.0001 -0.0039 0.0126 0.0067 0.0585 41 FE2 2pz -0.0003 0.0000 0.1065 0.0358 0.0004 -0.0013 0.0048 0.0010 -0.0070 -0.0054 42 FE2 2pz -0.0019 0.0003 0.7084 0.2383 0.0027 -0.0084 0.0340 0.0069 -0.0504 -0.0387 43 FE2 2pz -0.0020 0.0000 0.3645 0.1227 0.0014 -0.0042 0.0104 0.0022 -0.0079 -0.0389 44 FE2 2pz 0.0001 -0.0027 -0.0146 -0.0043 -0.0033 0.0094 -0.0397 -0.0095 0.0274 0.1937 45 FE2 2pz 0.0006 0.0020 -0.0103 -0.0040 0.0005 -0.0014 -0.0004 -0.0029 -0.0230 0.1087 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0001 0.0001 -0.0001 -0.0021 0.0001 0.0294 0.0155 47 FE2 3d0 0.0017 -0.0002 -0.0024 -0.0010 -0.0015 0.0043 -0.0033 -0.0009 0.0199 0.0079 48 FE2 3d0 -0.0073 -0.0018 -0.0041 0.0028 -0.0011 0.0029 0.0019 0.0049 -0.0184 0.1138 49 FE2 3d1+ 0.0075 -0.0001 -0.0001 0.0029 0.0000 0.0000 0.0006 0.0076 -0.0026 0.0224 50 FE2 3d1+ 0.0044 -0.0001 -0.0004 0.0020 -0.0004 -0.0002 0.0002 0.0068 -0.0023 0.0005 51 FE2 3d1+ 0.0063 -0.0002 -0.0007 0.0029 0.0004 0.0002 0.0030 -0.0129 -0.0046 -0.0367 52 FE2 3d2+ 0.0071 -0.0001 0.0004 0.0012 0.0004 0.0001 0.0010 0.0040 -0.0049 -0.0058 53 FE2 3d2+ 0.0040 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0007 0.0032 -0.0032 -0.0098 54 FE2 3d2+ 0.0015 0.0001 -0.0001 0.0013 -0.0005 -0.0002 0.0007 0.0012 0.0019 -0.0112 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0004 0.0000 0.0001 0.0007 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0035 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0012 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0009 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0000 59 H1 1s -0.0017 0.0001 -0.0003 -0.0001 0.0000 0.0002 -0.0822 0.0860 -0.1243 -0.1353 60 H1 1s -0.0026 -0.0008 0.0005 0.0013 0.0005 0.0000 -0.0040 0.0155 -0.0453 -0.0478 61 H23 1s 0.0021 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.1017 -0.1223 -0.2342 0.0846 62 H23 1s 0.0026 -0.0018 0.0024 -0.0002 0.0000 -0.0007 0.0003 -0.0158 -0.0892 -0.0072 63 O1 1s -0.0023 -0.0006 -0.0025 0.0015 0.0043 -0.0018 0.3161 -0.3001 -0.0075 -0.0481 64 O1 1s 0.0013 -0.0007 0.0053 -0.0026 -0.0044 0.0005 -0.3712 0.3604 0.0159 0.0931 65 O1 2px -0.0053 -0.0004 -0.0032 0.0012 0.0037 -0.0016 -0.0239 0.0423 -0.2684 -0.2942 66 O1 2px -0.0044 0.0006 -0.0035 -0.0007 0.0022 -0.0018 -0.0099 0.0175 -0.2163 -0.2466 67 O1 2px 0.0013 0.0019 -0.0001 -0.0007 0.0002 0.0009 -0.0225 0.0077 -0.0181 -0.0591 68 O1 2pz -0.0108 0.0007 -0.0033 0.0007 -0.0037 0.0007 -0.0066 0.0230 -0.0037 0.1610 69 O1 2pz -0.0076 -0.0002 -0.0035 0.0014 -0.0033 0.0005 -0.0051 0.0154 0.0006 0.1280 70 O1 2pz -0.0019 0.0017 -0.0044 -0.0002 0.0015 -0.0028 -0.0032 0.0097 0.0370 -0.0797 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0005 0.0039 -0.0041 0.0057 0.0060 72 O1 3d1+ 0.0003 -0.0003 0.0013 -0.0008 0.0015 -0.0005 -0.0005 0.0005 0.0023 0.0006 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0008 0.0006 -0.0128 0.0123 -0.0070 -0.0079 74 O23 1s 0.0010 -0.0013 -0.0022 -0.0027 -0.0014 -0.0068 0.4196 0.4493 -0.0080 0.0073 75 O23 1s -0.0001 -0.0011 0.0056 0.0066 0.0033 0.0046 -0.4891 -0.5348 0.0217 -0.0406 76 O23 2px -0.0013 0.0006 0.0015 0.0010 -0.0002 0.0027 0.0059 0.0273 0.2564 0.0032 77 O23 2px 0.0000 -0.0005 0.0032 -0.0006 -0.0015 0.0016 0.0011 0.0085 0.2046 -0.0177 78 O23 2px 0.0061 -0.0020 0.0015 -0.0022 0.0013 -0.0005 0.0171 0.0028 0.0123 -0.0773 79 O23 2py -0.0038 0.0010 0.0022 0.0031 0.0016 0.0053 0.0130 0.0385 0.4326 -0.1988 80 O23 2py -0.0015 -0.0007 0.0039 0.0023 0.0017 0.0037 0.0030 0.0156 0.3475 -0.1782 81 O23 2py -0.0016 -0.0035 0.0017 0.0004 0.0006 -0.0015 0.0309 0.0214 0.0201 -0.0360 82 O23 2pz 0.0069 0.0007 -0.0015 -0.0021 0.0019 0.0046 0.0100 -0.0159 -0.0453 0.1406 83 O23 2pz 0.0053 -0.0007 -0.0019 -0.0038 0.0020 0.0036 0.0074 -0.0087 -0.0282 0.1233 84 O23 2pz 0.0118 0.0029 -0.0078 -0.0069 0.0011 -0.0055 0.0054 -0.0231 0.0588 -0.3059 85 O23 3d2- 0.0004 0.0003 0.0011 0.0003 -0.0004 0.0013 -0.0146 -0.0156 -0.0109 0.0058 86 O23 3d1- -0.0007 0.0006 -0.0011 -0.0017 0.0009 0.0019 0.0007 0.0008 -0.0034 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0002 0.0006 -0.0005 0.0047 0.0057 0.0107 -0.0063 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0003 -0.0003 0.0009 0.0001 0.0001 -0.0021 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0011 0.0083 0.0096 0.0068 -0.0017 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0006 -0.0018 -0.0015 -0.0009 0.0067 0.0134 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0003 0.0014 0.0022 0.0019 -0.0152 -0.0332 92 N12 2px -0.0010 -0.0005 -0.0009 0.0001 0.0017 0.0015 0.0034 -0.0044 -0.0089 -0.0487 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0007 0.0026 0.0042 0.0018 -0.0266 -0.0599 94 N12 2py 0.0008 -0.0006 -0.0016 -0.0015 0.0006 0.0014 0.0029 0.0021 -0.0125 -0.0768 95 N12 2pz -0.0005 0.0001 -0.0001 0.0000 0.0007 0.0019 0.0038 0.0016 -0.0200 -0.0503 96 N12 2pz -0.0012 -0.0012 0.0009 -0.0001 -0.0002 0.0045 0.0014 0.0028 -0.0218 -0.0425 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0059 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0006 -0.0018 0.0001 0.0080 0.0164 99 N3 2px -0.0004 -0.0015 0.0009 0.0000 -0.0006 0.0013 -0.0004 -0.0001 -0.0022 0.0196 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0004 0.0032 0.0000 -0.0122 -0.0302 101 N3 2pz 0.0012 -0.0015 0.0003 0.0004 -0.0037 0.0016 0.0038 -0.0007 -0.0148 -0.0343 102 N45 1s -0.0001 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0034 0.0033 0.0232 -0.0476 103 N45 2px 0.0043 -0.0001 0.0013 0.0016 0.0001 0.0000 0.0067 -0.0088 -0.0547 0.1167 104 N45 2px 0.0041 -0.0003 0.0023 0.0037 0.0007 0.0006 0.0101 -0.0221 -0.0490 0.0703 105 N45 2py 0.0073 -0.0001 0.0023 0.0031 0.0002 0.0000 0.0118 -0.0164 -0.0946 0.1997 106 N45 2py 0.0028 -0.0002 0.0033 0.0044 -0.0004 0.0005 0.0108 -0.0110 -0.0727 0.1647 107 N45 2pz -0.0059 0.0001 -0.0017 -0.0025 -0.0002 0.0000 -0.0103 0.0133 0.0776 -0.1599 108 N45 2pz -0.0082 0.0003 -0.0035 -0.0014 -0.0002 -0.0003 -0.0008 0.0181 0.0746 -0.1806 109 N6 1s 0.0025 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0043 0.0090 -0.0473 110 N6 2px 0.0086 -0.0002 -0.0013 0.0025 0.0002 0.0002 0.0042 -0.0223 0.0413 -0.2348 111 N6 2px 0.0111 -0.0001 -0.0015 0.0023 0.0003 -0.0002 0.0056 -0.0271 0.0297 -0.2296 112 N6 2pz 0.0061 -0.0001 -0.0008 0.0018 0.0002 0.0001 0.0027 -0.0161 0.0292 -0.1656 113 N6 2pz 0.0065 -0.0001 -0.0016 0.0027 0.0003 0.0001 0.0069 -0.0169 0.0267 -0.1824 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8859 -0.8124 -0.8031 -0.7701 -0.7565 -0.7247 -0.7125 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9907 1.0136 1 FE1 1s -0.0226 -0.0406 0.0119 0.0021 0.0127 -0.0051 0.0036 -0.0003 -0.0015 0.0002 2 FE1 1s -0.0493 -0.0770 0.0229 0.0033 0.0223 -0.0097 0.0052 -0.0004 -0.0032 0.0016 3 FE1 1s -0.0341 -0.1058 0.0285 0.0087 0.0443 -0.0222 0.0100 -0.0012 -0.0028 -0.0043 4 FE1 1s -0.0021 0.0634 0.0071 0.0273 0.0635 0.1787 0.1089 0.0067 0.0052 0.0181 5 FE1 1s 0.0137 -0.1442 -0.1130 -0.1199 -0.2927 -0.3702 -0.2138 -0.0179 0.0404 -0.0017 6 FE1 1s -0.0476 0.0027 -0.0046 -0.0020 0.0319 0.0006 0.0652 -0.0037 0.0018 -0.0014 7 FE1 2px 0.0058 -0.0024 -0.0050 0.0059 -0.0004 0.0044 -0.0034 -0.0002 -0.0018 -0.0007 8 FE1 2px 0.0409 -0.0169 -0.0355 0.0417 -0.0030 0.0310 -0.0244 -0.0018 -0.0129 -0.0050 9 FE1 2px 0.0182 -0.0102 -0.0105 0.0263 0.0059 0.0302 -0.0308 0.0025 -0.0064 0.0044 10 FE1 2px -0.0330 0.0184 0.0366 -0.0024 0.0042 -0.0160 0.0026 0.0043 0.0696 0.0112 11 FE1 2px 0.0167 0.0458 0.0263 -0.1107 -0.0371 -0.1317 0.1418 -0.0171 -0.0375 -0.0255 12 FE1 2pz 0.0019 -0.0032 0.0012 0.0025 0.0072 0.0025 0.0044 0.0000 0.0001 0.0002 13 FE1 2pz 0.0134 -0.0230 0.0089 0.0179 0.0513 0.0175 0.0310 0.0002 0.0009 0.0016 14 FE1 2pz -0.0036 -0.0322 0.0122 0.0180 0.0564 0.0219 0.0393 0.0001 0.0015 0.0013 15 FE1 2pz 0.1001 0.0479 -0.0331 -0.0660 -0.2138 -0.1665 -0.1960 -0.0012 -0.0092 -0.0289 16 FE1 2pz 0.0745 0.1165 -0.0085 0.0028 -0.0973 0.0365 -0.1243 0.0095 -0.0098 -0.0015 17 FE1 3d0 -0.0272 -0.2172 0.0928 -0.1666 -0.4960 0.5154 0.2624 -0.0091 0.0307 0.0699 18 FE1 3d0 -0.0180 -0.0832 0.0352 -0.0669 -0.1944 0.2111 0.1157 -0.0045 0.0130 0.0284 19 FE1 3d0 -0.1008 0.0589 0.0244 0.0639 0.0878 0.2047 0.0761 0.0093 -0.0011 0.0220 20 FE1 3d1+ 0.0384 0.0122 -0.0336 0.0041 0.0251 -0.0651 0.0137 -0.1757 -0.0089 0.5661 21 FE1 3d1+ 0.0196 0.0087 -0.0207 -0.0121 0.0015 -0.0529 0.0361 -0.0618 -0.0114 0.1826 22 FE1 3d1+ 0.0254 0.0045 0.0146 -0.1438 -0.0152 -0.1394 0.1742 -0.0398 -0.0836 -0.0604 23 FE1 3d2+ -0.0184 0.0065 0.0392 0.0353 -0.0096 0.0095 -0.0164 -0.8609 0.0193 -0.1267 24 FE1 3d2+ -0.0088 0.0020 0.0236 0.0386 -0.0065 0.0188 -0.0249 -0.2623 0.0176 -0.0345 25 FE1 3d2+ 0.0026 -0.0031 0.0782 -0.0182 0.0393 0.0254 -0.0284 0.0130 -0.0568 0.0258 26 FE1 4f0 0.0004 0.0009 -0.0003 0.0000 0.0011 -0.0002 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0011 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0010 -0.0001 -0.0015 -0.0010 0.0003 0.0009 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0005 -0.0001 0.0003 0.0010 0.0007 0.0010 -0.0001 0.0001 0.0001 30 FE2 1s 0.0342 0.0023 0.0009 0.0016 0.0049 0.0105 0.0105 0.0000 0.0192 0.0019 31 FE2 1s 0.0714 0.0111 -0.0006 0.0036 0.0090 0.0225 0.0217 0.0000 0.0364 0.0038 32 FE2 1s 0.0747 -0.0161 0.0114 0.0039 0.0170 0.0253 0.0286 0.0000 0.0233 0.0042 33 FE2 1s -0.0629 -0.1380 -0.0022 -0.0527 -0.1127 -0.1936 -0.1572 -0.0034 -0.0131 -0.0296 34 FE2 1s 0.0035 0.2040 0.1021 0.1296 0.2753 0.3838 0.1966 0.0189 -0.0377 0.0061 35 FE2 1s 0.0295 0.0260 -0.0045 -0.0074 -0.0428 -0.0072 -0.0641 0.0026 -0.0039 -0.0001 36 FE2 2px 0.0054 0.0032 0.0113 -0.0017 0.0005 -0.0002 -0.0006 0.0006 0.0020 0.0000 37 FE2 2px 0.0386 0.0234 0.0812 -0.0125 0.0034 -0.0012 -0.0041 0.0042 0.0144 -0.0003 38 FE2 2px 0.0192 0.0115 0.0399 -0.0082 0.0050 0.0060 -0.0070 0.0021 -0.0163 0.0005 39 FE2 2px -0.0363 -0.0404 -0.1360 -0.0171 -0.0132 -0.0281 0.0418 -0.0248 -0.0617 -0.0174 40 FE2 2px -0.0747 -0.0468 -0.1523 0.0850 -0.0260 0.0005 -0.0060 0.0032 0.1561 -0.0029 41 FE2 2pz -0.0055 0.0084 -0.0020 0.0011 0.0018 0.0026 0.0024 0.0000 0.0008 -0.0003 42 FE2 2pz -0.0392 0.0603 -0.0144 0.0077 0.0134 0.0189 0.0174 0.0002 0.0053 -0.0019 43 FE2 2pz -0.0378 0.0384 -0.0098 0.0054 0.0101 0.0181 0.0183 -0.0003 0.0021 0.0025 44 FE2 2pz 0.1974 -0.1670 0.0386 -0.0495 -0.1256 -0.1576 -0.1491 0.0004 -0.0122 -0.0271 45 FE2 2pz 0.1111 -0.0340 0.0324 -0.0031 0.0109 0.0226 -0.0299 0.0032 -0.0068 -0.0017 46 FE2 3d0 0.0123 0.0209 -0.0011 0.0042 0.0094 0.0479 0.0423 0.0050 0.0059 -0.3605 47 FE2 3d0 0.0098 0.0167 -0.0024 0.0001 -0.0048 0.0151 0.0075 0.0013 0.0014 -0.0909 48 FE2 3d0 0.0973 0.0051 -0.0374 -0.0199 -0.1388 -0.0925 -0.0456 -0.0005 0.0218 -0.0105 49 FE2 3d1+ -0.0137 0.0046 0.0027 -0.0230 0.0132 0.0183 -0.0080 -0.0241 -0.1808 0.2574 50 FE2 3d1+ 0.0044 0.0116 0.0282 -0.0283 0.0122 0.0137 -0.0083 -0.0096 -0.1280 0.0649 51 FE2 3d1+ 0.0565 0.0228 0.1074 -0.1169 0.0166 -0.0388 0.0401 -0.0174 -0.1708 -0.0253 52 FE2 3d2+ 0.0147 -0.0009 -0.0052 0.0459 -0.0228 -0.0132 0.0265 -0.0166 -0.1309 -0.5188 53 FE2 3d2+ 0.0193 0.0051 0.0170 0.0209 -0.0131 -0.0094 0.0194 -0.0058 -0.0897 -0.1236 54 FE2 3d2+ -0.0040 0.0137 -0.0039 0.0704 0.0068 0.0796 -0.0709 0.0127 -0.0512 0.0381 55 FE2 4f0 0.0003 0.0013 0.0004 -0.0001 0.0000 0.0019 0.0013 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0001 -0.0004 0.0002 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0003 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0021 -0.0009 -0.0006 0.0009 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0002 -0.0002 -0.0004 -0.0011 -0.0010 0.0000 -0.0002 -0.0001 59 H1 1s 0.0992 -0.0047 -0.0195 -0.0429 -0.0138 0.0355 -0.0048 -0.0039 0.0593 -0.0170 60 H1 1s 0.0089 0.0215 -0.0673 -0.0419 -0.0355 -0.0296 0.0527 -0.0125 0.0709 -0.0291 61 H23 1s -0.1686 0.0159 0.0212 0.0144 -0.0705 0.0226 0.0266 0.0036 -0.0537 0.0076 62 H23 1s -0.0712 0.0713 0.0403 0.0244 -0.0452 0.0646 -0.0617 0.0127 -0.0671 0.0278 63 O1 1s 0.0240 0.0029 -0.0322 -0.0303 -0.0139 0.0025 -0.0006 -0.0173 0.0516 -0.0305 64 O1 1s -0.0614 0.0038 0.0157 0.0572 0.0038 -0.0695 0.0532 0.0340 -0.0307 0.0552 65 O1 2px 0.2090 -0.0026 -0.0549 -0.0901 -0.0273 0.0574 -0.0089 -0.0143 0.1474 -0.0371 66 O1 2px 0.1916 -0.0161 -0.0160 -0.0678 -0.0143 0.0800 -0.0200 -0.0172 0.1044 -0.0451 67 O1 2px 0.0735 -0.0250 0.0677 0.0146 0.0157 0.0819 -0.0669 0.0019 -0.0364 -0.0026 68 O1 2pz 0.0016 0.2630 0.2826 -0.0206 0.1243 0.1239 0.1010 0.0374 0.3111 0.0241 69 O1 2pz 0.0079 0.2165 0.2456 -0.0397 0.1000 0.0903 0.0894 0.0389 0.2333 0.0266 70 O1 2pz -0.1659 0.0530 -0.0181 0.1817 0.1826 0.2675 0.0626 0.0266 0.1248 0.0444 71 O1 3d0 -0.0058 -0.0007 -0.0015 0.0033 0.0000 -0.0043 -0.0003 -0.0010 -0.0048 0.0008 72 O1 3d1+ -0.0042 -0.0023 -0.0014 0.0030 0.0006 0.0015 -0.0009 0.0012 0.0009 0.0022 73 O1 3d2+ 0.0066 -0.0014 -0.0012 -0.0023 -0.0019 0.0025 0.0008 -0.0005 0.0034 -0.0017 74 O23 1s -0.0625 0.0299 0.0203 0.0134 -0.0414 0.0057 -0.0250 0.0178 -0.0433 0.0257 75 O23 1s 0.1129 -0.0157 -0.0103 -0.0157 0.1026 0.0241 -0.0426 -0.0359 0.0190 -0.0449 76 O23 2px 0.0845 -0.0557 -0.1936 -0.5601 0.3336 0.1833 -0.2347 -0.0761 0.0528 -0.0507 77 O23 2px 0.0777 -0.0248 -0.1468 -0.4596 0.2819 0.1615 -0.2206 -0.0794 0.0279 -0.0473 78 O23 2px 0.0585 0.0294 0.1048 -0.0385 0.1101 0.1798 -0.2296 0.0076 -0.1355 0.0421 79 O23 2py 0.3782 -0.0284 0.0559 0.2815 -0.0348 -0.1487 0.1027 0.0269 0.1226 0.0079 80 O23 2py 0.3109 0.0104 0.0486 0.2300 -0.0376 -0.1335 0.0514 0.0229 0.0839 -0.0014 81 O23 2py 0.0412 0.0363 -0.0118 0.0196 -0.0182 -0.0759 0.0421 -0.0081 0.0278 -0.0270 82 O23 2pz 0.2523 0.2631 -0.3853 0.1492 0.1696 0.3119 0.3388 -0.0415 -0.2440 0.0291 83 O23 2pz 0.2032 0.1974 -0.3292 0.1390 0.1319 0.2675 0.2587 -0.0442 -0.1779 0.0220 84 O23 2pz -0.1542 0.1485 0.1250 0.0195 0.3898 0.2911 0.4535 -0.0172 -0.1525 -0.0097 85 O23 3d2- -0.0088 -0.0009 0.0023 0.0015 -0.0049 0.0019 0.0036 0.0015 -0.0031 0.0009 86 O23 3d1- -0.0001 0.0016 -0.0032 0.0010 -0.0008 0.0013 -0.0041 -0.0001 0.0017 0.0016 87 O23 3d0 0.0066 -0.0010 0.0015 -0.0018 0.0039 -0.0042 -0.0053 0.0011 0.0039 -0.0009 88 O23 3d1+ 0.0014 0.0015 0.0001 0.0032 -0.0018 -0.0014 0.0014 0.0024 -0.0002 0.0003 89 O23 3d2+ 0.0033 0.0005 -0.0008 0.0016 0.0015 -0.0026 -0.0002 0.0019 0.0009 -0.0006 90 N12 1s 0.0159 0.0687 -0.0251 -0.0544 -0.0779 -0.0631 0.0019 -0.0035 -0.0050 -0.0068 91 N12 2px -0.0392 -0.1587 0.0639 0.1338 0.1902 0.1495 -0.0088 0.0045 0.0132 0.0236 92 N12 2px -0.0422 -0.1560 0.0421 0.2084 0.1945 0.2492 -0.0905 0.0357 0.0282 0.0488 93 N12 2py -0.0655 -0.2791 0.1028 0.2350 0.3309 0.2673 -0.0202 0.0266 0.0171 0.0339 94 N12 2py -0.0765 -0.2401 0.1213 0.2223 0.3149 0.2903 -0.0124 0.0302 0.0047 0.0582 95 N12 2pz -0.0545 -0.2322 0.0871 0.1893 0.2529 0.2273 -0.0126 0.0138 0.0146 0.0312 96 N12 2pz -0.0584 -0.2789 0.0959 0.2248 0.3417 0.2440 0.0123 0.0302 0.0325 0.0535 97 N3 1s 0.0062 0.0247 -0.0065 0.0294 -0.0239 0.0367 -0.0801 0.0046 0.0034 0.0055 98 N3 2px 0.0175 0.0643 -0.0160 0.0754 -0.0713 0.1045 -0.2122 0.0151 0.0085 0.0122 99 N3 2px 0.0220 0.0242 -0.0048 0.1004 -0.0375 0.1120 -0.2330 0.0282 0.0087 0.0388 100 N3 2pz -0.0339 -0.1234 0.0307 -0.1611 0.1217 -0.1998 0.4270 -0.0317 -0.0159 -0.0388 101 N3 2pz -0.0298 -0.1535 0.0439 -0.1951 0.1629 -0.2541 0.5301 -0.0570 -0.0350 -0.0721 102 N45 1s -0.0775 0.0377 -0.0589 0.0231 0.0006 0.0124 0.0229 0.0005 0.0499 0.0008 103 N45 2px 0.1928 -0.0928 0.1414 -0.0540 -0.0061 -0.0316 -0.0566 -0.0013 -0.1255 -0.0040 104 N45 2px 0.2182 -0.0444 0.2380 -0.1190 -0.0036 -0.0447 -0.0492 -0.0049 -0.1925 -0.0075 105 N45 2py 0.3346 -0.1550 0.2629 -0.1022 -0.0065 -0.0525 -0.1032 -0.0005 -0.2171 0.0022 106 N45 2py 0.2820 -0.1130 0.2009 -0.0645 -0.0339 -0.0388 -0.1066 0.0021 -0.1905 0.0070 107 N45 2pz -0.2729 0.1198 -0.2151 0.0789 0.0052 0.0392 0.0782 -0.0002 0.1786 0.0040 108 N45 2pz -0.3066 0.1968 -0.2448 0.1328 0.0026 0.0874 0.1338 0.0044 0.2109 0.0008 109 N6 1s -0.0090 0.0400 0.0400 -0.0139 0.0111 0.0163 0.0028 -0.0007 -0.0528 0.0014 110 N6 2px -0.0416 0.1980 0.2050 -0.0671 0.0578 0.0833 0.0126 -0.0016 -0.2613 0.0088 111 N6 2px -0.0078 0.1849 0.2473 -0.0716 0.0765 0.0955 0.0052 -0.0005 -0.2891 0.0144 112 N6 2pz -0.0264 0.1374 0.1505 -0.0462 0.0387 0.0555 0.0066 -0.0002 -0.1858 0.0062 113 N6 2pz -0.0283 0.1719 0.1545 -0.0641 0.0458 0.0667 0.0382 -0.0024 -0.2038 0.0025 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1997 -0.1736 -0.1623 -0.1414 -0.1313 -0.1046 -0.0894 Occ. No. 0.9891 1.4320 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0059 -0.0170 -0.0012 0.0001 0.0002 0.0016 -0.0233 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0166 -0.0363 -0.0016 0.0039 0.0003 0.0051 -0.0517 3 FE1 1s -0.0043 -0.0113 -0.0007 -0.0017 -0.0400 -0.0070 -0.0131 0.0016 -0.0033 -0.0489 4 FE1 1s 0.0102 0.0400 -0.0067 -0.0262 0.3579 0.0631 0.1027 -0.0683 0.0908 0.6530 5 FE1 1s 0.0364 0.0077 0.0607 -1.8410 -1.9587 -0.4839 0.3847 0.2895 -3.2763 -0.4262 6 FE1 1s 0.0089 0.0054 0.0029 -0.0823 0.6194 0.0403 -0.8844 -0.1101 -3.4083 -2.1426 7 FE1 2px 0.0017 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0020 0.0004 0.0006 8 FE1 2px 0.0127 -0.0022 -0.0015 0.0007 -0.0005 0.0124 -0.0010 -0.0146 0.0030 0.0043 9 FE1 2px -0.0022 -0.0006 -0.0018 0.0011 0.0041 -0.0105 -0.0022 0.0003 0.0033 0.0071 10 FE1 2px -0.0289 -0.0014 0.0417 -0.0093 -0.0446 0.2784 0.0062 -0.0742 -0.0080 -0.0695 11 FE1 2px 0.0307 -0.0036 -0.0128 -0.0503 0.0037 0.1812 -0.3263 2.1992 0.0280 -0.0976 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0006 -0.0003 0.0032 0.0003 -0.0027 0.0004 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0080 -0.0043 -0.0020 0.0233 0.0025 -0.0194 0.0025 14 FE1 2pz 0.0001 0.0018 0.0006 -0.0104 0.0166 0.0022 -0.0108 -0.0023 0.0003 0.0260 15 FE1 2pz -0.0048 -0.0446 -0.0006 0.0408 -0.1941 -0.0391 0.1933 0.0675 -0.1236 -0.3374 16 FE1 2pz -0.0188 -0.0145 -0.0133 0.6154 0.7924 0.2143 -1.2034 -0.2433 2.4925 1.3735 17 FE1 3d0 -0.0301 0.0566 0.0069 -0.0005 -0.0206 -0.0044 0.0232 0.0039 -0.0189 -0.0282 18 FE1 3d0 -0.0030 0.0320 0.0039 0.0138 -0.0032 -0.0043 0.0111 0.0018 0.0081 -0.0167 19 FE1 3d0 -0.0176 0.0176 -0.0095 0.1103 0.1452 0.0696 0.0535 -0.0251 -0.0242 0.0929 20 FE1 3d1+ -0.6489 -0.0260 -0.0137 -0.0004 0.0031 -0.0091 -0.0070 -0.0197 0.0063 0.0059 21 FE1 3d1+ -0.2045 -0.0104 -0.0066 -0.0003 0.0025 -0.0173 -0.0061 0.0034 0.0037 0.0029 22 FE1 3d1+ 0.0802 0.0044 -0.0503 0.0090 0.0251 -0.0476 0.1034 -0.3699 -0.0320 0.0910 23 FE1 3d2+ 0.1492 0.0002 -0.0234 -0.0006 -0.0030 0.0154 0.0060 -0.0014 -0.0048 -0.0021 24 FE1 3d2+ 0.0401 -0.0007 -0.0006 -0.0014 -0.0061 0.0057 0.0003 -0.0103 -0.0017 -0.0120 25 FE1 3d2+ -0.0305 0.0043 -0.0434 0.0046 0.0459 0.0869 0.0107 0.2030 -0.0053 0.1513 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0016 0.0016 -0.0019 0.0174 -0.0139 0.0001 -0.0113 0.0009 0.0165 -0.0331 31 FE2 1s 0.0033 0.0024 -0.0040 0.0430 -0.0310 -0.0004 -0.0216 0.0025 0.0374 -0.0783 32 FE2 1s 0.0028 0.0077 -0.0027 0.0239 -0.0310 0.0024 -0.0407 0.0005 0.0374 -0.0629 33 FE2 1s -0.0110 -0.0514 0.0147 -0.2678 0.1648 0.0053 0.1382 -0.0176 -0.2968 0.4696 34 FE2 1s -0.0414 -0.0065 -0.0608 1.5545 1.5706 0.4866 -1.2167 -0.3206 2.6015 2.7234 35 FE2 1s -0.0058 -0.0041 -0.0040 -0.4951 0.2024 0.0171 1.2034 0.0988 3.8815 0.5189 36 FE2 2px 0.0002 -0.0003 0.0021 -0.0002 -0.0006 0.0036 -0.0002 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0016 -0.0023 0.0154 -0.0013 -0.0043 0.0267 -0.0011 -0.0002 -0.0025 -0.0005 38 FE2 2px -0.0002 0.0004 -0.0105 -0.0020 -0.0013 -0.0037 -0.0048 0.0117 -0.0007 0.0001 39 FE2 2px 0.0236 0.0087 -0.0359 0.0370 0.0217 0.1245 0.0960 -0.2248 0.0137 -0.0227 40 FE2 2px -0.0112 -0.0044 0.0749 -0.0308 0.0328 -1.7434 -0.0042 -1.3178 0.0014 0.0433 41 FE2 2pz -0.0001 -0.0005 0.0000 -0.0021 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz -0.0008 -0.0037 -0.0002 -0.0152 -0.0157 -0.0017 -0.0081 -0.0024 -0.0047 -0.0043 43 FE2 2pz 0.0021 0.0053 0.0006 0.0318 0.0006 -0.0022 0.0139 0.0008 0.0193 -0.0295 44 FE2 2pz -0.0111 -0.0480 -0.0043 -0.3541 -0.0966 0.0292 -0.2789 0.0004 -0.1569 0.2623 45 FE2 2pz -0.0087 -0.0051 -0.0128 1.3606 1.3234 0.0979 0.8111 0.0223 1.8561 0.7334 46 FE2 3d0 -0.2883 -0.7615 -0.0748 0.0198 0.0169 -0.0008 0.0184 0.0001 0.0205 0.0061 47 FE2 3d0 -0.0724 -0.2092 -0.0192 0.0002 -0.0023 0.0007 0.0139 -0.0029 0.0004 0.0058 48 FE2 3d0 0.0127 -0.0134 0.0293 -0.1515 -0.1101 -0.0692 0.0249 0.1140 -0.2254 -0.1176 49 FE2 3d1+ 0.2245 -0.2776 0.7862 0.0028 0.0027 -0.0188 0.0027 -0.0210 0.0042 0.0005 50 FE2 3d1+ 0.0559 -0.0725 0.1533 0.0000 -0.0014 0.0125 0.0007 -0.0046 -0.0003 -0.0037 51 FE2 3d1+ 0.0270 0.0111 -0.1211 -0.0185 -0.0036 -0.2582 0.0378 -0.2406 -0.0354 -0.0088 52 FE2 3d2+ -0.4680 0.3719 0.4318 0.0003 -0.0012 0.0107 0.0004 -0.0050 -0.0014 0.0052 53 FE2 3d2+ -0.1036 0.0955 0.0777 -0.0033 -0.0051 0.0111 -0.0006 0.0072 -0.0038 -0.0055 54 FE2 3d2+ -0.0124 -0.0023 -0.0465 0.0280 0.0415 -0.1506 0.0012 -0.1690 0.0362 0.0848 55 FE2 4f0 0.0002 0.0009 -0.0001 -0.0001 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0009 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0001 -0.0004 59 H1 1s 0.0145 -0.0112 0.0265 -0.0070 0.0189 -0.0033 0.0184 0.0094 -0.0199 0.0335 60 H1 1s 0.0264 -0.0056 0.0428 0.0384 -0.0576 -0.0653 -0.0414 0.0024 0.0820 -0.1485 61 H23 1s -0.0244 -0.0144 -0.0290 -0.0150 0.0324 0.0037 0.0333 -0.0052 -0.0356 0.0707 62 H23 1s -0.0288 -0.0013 -0.0436 0.1003 -0.0699 0.0378 -0.0092 -0.0040 0.1531 -0.3073 63 O1 1s 0.0263 -0.0049 0.0434 -0.0218 0.0444 -0.0316 0.0284 0.0253 -0.0261 0.0499 64 O1 1s -0.0408 0.0062 -0.0534 0.0755 -0.1436 0.1709 -0.0731 -0.1145 0.0960 -0.2019 65 O1 2px 0.0284 -0.0206 0.0685 0.0174 -0.0280 0.0482 -0.0061 -0.0433 0.0168 -0.0109 66 O1 2px 0.0358 -0.0225 0.0669 -0.0108 -0.0320 0.0996 -0.0332 -0.0811 0.0109 0.0106 67 O1 2px 0.0055 -0.0013 -0.0068 -0.1467 0.1934 0.3699 0.1464 -0.0770 -0.2715 0.5013 68 O1 2pz -0.0478 0.0448 0.1115 -0.0202 -0.0013 -0.0413 0.0314 -0.0449 -0.0070 0.0241 69 O1 2pz -0.0507 0.0409 0.0947 -0.0282 0.0069 -0.0575 0.0546 -0.0570 -0.0193 0.0510 70 O1 2pz -0.0512 0.0140 0.0485 0.2115 0.1506 -0.1710 -0.1137 -0.5146 0.2496 0.0254 71 O1 3d0 -0.0010 0.0006 -0.0021 -0.0007 0.0007 -0.0036 -0.0018 0.0019 0.0007 0.0002 72 O1 3d1+ -0.0025 0.0003 0.0021 0.0011 0.0011 0.0009 -0.0006 0.0013 0.0007 0.0002 73 O1 3d2+ 0.0017 -0.0009 0.0021 0.0012 -0.0022 0.0030 -0.0009 -0.0022 0.0006 -0.0009 74 O23 1s -0.0315 -0.0065 -0.0434 -0.0413 0.0780 0.0334 0.0590 -0.0185 -0.0470 0.1102 75 O23 1s 0.0526 0.0204 0.0539 0.1437 -0.2298 -0.1728 -0.2061 0.0937 0.2032 -0.3943 76 O23 2px -0.0526 0.0614 0.0239 -0.0140 0.0037 0.0855 0.0127 -0.0617 -0.0098 -0.0105 77 O23 2px -0.0461 0.0617 0.0178 0.0124 -0.0024 0.0478 0.0323 -0.0416 0.0010 -0.0566 78 O23 2px -0.0370 0.0184 -0.0816 0.2473 -0.0436 0.6034 0.2036 -0.2713 0.2153 -0.2670 79 O23 2py 0.0849 -0.0055 0.0696 -0.0240 0.0444 0.0113 0.0310 -0.0070 -0.0269 0.0547 80 O23 2py 0.0965 0.0004 0.0673 0.0296 0.0391 0.0721 0.1101 -0.0494 -0.0180 0.0100 81 O23 2py 0.0394 0.0022 0.0310 0.2687 -0.3548 -0.0069 -0.0472 0.0536 0.3693 -1.2889 82 O23 2pz 0.0809 0.0594 -0.0985 -0.0425 -0.0085 0.0332 0.0603 0.0470 -0.0260 0.0468 83 O23 2pz 0.0782 0.0511 -0.0839 -0.0631 -0.0013 0.0372 0.0870 0.0565 -0.0460 0.0924 84 O23 2pz 0.0245 0.0320 -0.1000 0.3256 0.2175 0.5143 -0.3180 0.3293 0.3736 0.0483 85 O23 3d2- -0.0012 -0.0013 -0.0020 0.0018 -0.0029 -0.0039 -0.0025 0.0024 0.0009 -0.0018 86 O23 3d1- -0.0026 -0.0012 0.0017 -0.0018 -0.0020 -0.0002 -0.0004 0.0003 -0.0003 0.0000 87 O23 3d0 0.0014 0.0003 0.0021 -0.0012 0.0003 0.0039 -0.0027 -0.0024 0.0012 0.0012 88 O23 3d1+ -0.0008 -0.0003 0.0009 -0.0012 -0.0011 0.0011 0.0003 0.0028 -0.0007 -0.0003 89 O23 3d2+ 0.0023 0.0001 0.0008 -0.0011 0.0019 -0.0005 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0017 0.0083 -0.0295 0.0032 0.0253 -0.0045 -0.0121 -0.0355 91 N12 2px -0.0265 0.0066 0.0039 -0.0099 0.0196 -0.0197 0.0042 0.0625 -0.0087 0.0262 92 N12 2px -0.0585 0.0054 0.0172 0.0048 -0.0110 -0.0015 0.0599 -0.0106 -0.0487 -0.0204 93 N12 2py -0.0371 0.0119 0.0050 -0.0161 0.0290 -0.0003 0.0252 -0.0393 -0.0171 0.0682 94 N12 2py -0.0673 0.0127 -0.0085 0.0133 0.0179 0.0258 0.1558 -0.1385 -0.1034 0.1383 95 N12 2pz -0.0327 0.0103 0.0040 -0.0050 0.0408 0.0074 -0.0702 -0.0245 0.0743 0.0948 96 N12 2pz -0.0558 0.0126 0.0137 -0.0126 0.0098 0.0021 -0.0265 -0.0792 0.0707 0.0854 97 N3 1s -0.0099 -0.0008 0.0011 0.0042 -0.0122 -0.0079 0.0066 0.0096 -0.0030 -0.0158 98 N3 2px -0.0224 -0.0011 0.0025 0.0068 0.0021 -0.0073 -0.0364 0.0006 0.0325 0.0159 99 N3 2px -0.0533 -0.0009 0.0030 -0.0080 0.0306 0.0153 -0.0874 -0.1509 0.0934 0.0703 100 N3 2pz 0.0623 0.0045 -0.0047 -0.0102 0.0186 0.0140 0.0045 0.0079 0.0054 0.0515 101 N3 2pz 0.1055 0.0069 -0.0144 -0.0241 0.0023 0.0103 0.0485 0.0762 -0.0319 0.0605 102 N45 1s 0.0000 0.0020 0.0198 0.0453 -0.0020 0.0145 0.0076 0.0052 0.0257 -0.0407 103 N45 2px -0.0002 -0.0001 -0.0570 -0.0156 0.0316 -0.1015 0.0218 -0.0348 -0.0093 0.0284 104 N45 2px 0.0154 -0.0023 -0.1032 0.0321 0.0639 -0.1085 0.1156 -0.0345 0.0050 -0.0260 105 N45 2py 0.0035 -0.0077 -0.0970 -0.0283 0.0397 0.0479 0.0381 0.0445 -0.0421 0.1034 106 N45 2py 0.0002 -0.0074 -0.1001 0.0705 0.1072 0.1383 0.1689 0.1451 -0.0326 0.1799 107 N45 2pz 0.0013 0.0105 0.0810 0.0969 0.0417 -0.0025 0.0765 0.0192 0.1102 -0.0570 108 N45 2pz -0.0052 0.0002 0.1221 0.0400 -0.0594 -0.0380 -0.0242 0.0774 0.1793 -0.2391 109 N6 1s 0.0016 0.0028 -0.0202 0.0233 0.0017 -0.0154 0.0038 0.0002 0.0147 -0.0195 110 N6 2px 0.0088 0.0113 -0.1125 0.0158 -0.0223 -0.0075 -0.0246 0.0180 0.0218 -0.0483 111 N6 2px 0.0100 0.0165 -0.1576 -0.0206 -0.0523 0.1063 -0.0998 0.0544 0.0333 -0.0568 112 N6 2pz 0.0060 0.0130 -0.0798 0.0504 0.0244 0.0018 0.0471 -0.0003 0.0571 -0.0386 113 N6 2pz 0.0136 0.0102 -0.1087 0.0316 -0.0065 0.0386 0.0439 0.0096 0.0862 -0.1196 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0780 -0.0561 -0.0421 -0.0320 -0.0256 -0.0180 -0.0035 0.0094 0.0136 0.0344 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0024 -0.0018 -0.0006 -0.0014 0.0055 -0.0078 0.0019 0.0193 0.0126 0.0010 2 FE1 1s 0.0050 -0.0036 0.0012 -0.0001 0.0110 -0.0168 0.0010 0.0400 0.0063 0.0101 3 FE1 1s 0.0068 -0.0051 -0.0118 -0.0154 0.0154 -0.0183 0.0152 0.0562 0.1120 -0.0291 4 FE1 1s -0.1335 -0.0052 0.3484 0.1707 0.4570 -0.1431 0.4715 0.2441 -2.2017 0.5562 5 FE1 1s -0.2707 0.4927 3.8124 0.0934 -2.8873 0.3689 0.1533 -5.0982 0.1340 -2.4072 6 FE1 1s 0.1778 0.3921 1.8788 0.3471 -0.6308 0.2310 -0.3751 -1.8941 -0.5213 -0.5459 7 FE1 2px 0.0023 0.0004 0.0006 -0.0011 -0.0008 0.0024 -0.0014 0.0004 -0.0004 -0.0016 8 FE1 2px 0.0165 0.0031 0.0044 -0.0080 -0.0058 0.0177 -0.0105 0.0031 -0.0032 -0.0114 9 FE1 2px 0.0192 -0.0011 0.0035 -0.0165 0.0038 0.0048 0.0030 -0.0128 -0.0044 0.0056 10 FE1 2px -0.4983 -0.1797 -0.0446 0.3829 -0.0089 0.1839 -0.0827 0.0459 0.0062 -0.0299 11 FE1 2px 0.0768 1.1868 -0.0214 0.1498 -0.4122 0.5409 -0.4071 1.0855 -0.0189 -0.9662 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0003 -0.0011 -0.0030 0.0039 0.0073 -0.0054 -0.0006 13 FE1 2pz -0.0050 -0.0056 -0.0005 -0.0022 -0.0080 -0.0218 0.0285 0.0529 -0.0392 -0.0046 14 FE1 2pz -0.0088 -0.0047 0.0050 0.0029 -0.0438 -0.0153 0.0191 -0.0143 0.0111 -0.0127 15 FE1 2pz 0.0861 0.0130 -0.3031 -0.1631 0.3036 0.2242 -0.6564 0.4548 0.4973 0.1185 16 FE1 2pz -0.1644 -0.3865 -1.2313 -0.1907 1.2310 -0.4611 0.9873 3.6653 -0.0296 1.3836 17 FE1 3d0 0.0042 0.0007 0.0071 0.0010 0.0350 -0.0107 0.0612 0.0544 0.0778 0.0204 18 FE1 3d0 0.0030 0.0023 0.0237 0.0029 0.0274 -0.0101 0.0855 0.0139 0.0007 -0.0137 19 FE1 3d0 0.0187 0.0085 -0.3661 0.1970 -0.5026 -0.0192 -0.3820 -0.9779 0.2633 0.1033 20 FE1 3d1+ -0.0158 -0.0268 0.0032 0.0091 -0.0094 0.0665 -0.0046 -0.0093 -0.0062 0.0041 21 FE1 3d1+ 0.0138 0.0028 0.0019 -0.0012 -0.0175 0.0440 -0.0036 0.0034 0.0016 0.0010 22 FE1 3d1+ 0.1513 -0.0149 -0.0209 0.0786 0.2807 -0.2060 0.1934 -0.2870 -0.1150 0.2643 23 FE1 3d2+ 0.0122 0.0169 -0.0016 -0.0056 -0.0170 0.0389 0.0082 0.0265 0.0063 -0.0125 24 FE1 3d2+ -0.0167 -0.0243 0.0041 -0.0124 -0.0261 0.0303 -0.0090 0.0291 0.0153 -0.0186 25 FE1 3d2+ 0.3147 0.5462 -0.0838 0.3811 0.2671 -0.0709 0.1968 -0.1766 -0.1937 0.2286 26 FE1 4f0 0.0002 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0022 -0.0006 0.0006 0.0008 27 FE1 4f1+ -0.0004 -0.0007 0.0001 -0.0002 0.0003 -0.0004 -0.0003 0.0002 -0.0002 -0.0008 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0004 0.0002 -0.0015 0.0001 -0.0007 0.0004 0.0007 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0007 -0.0003 -0.0013 0.0002 30 FE2 1s 0.0000 -0.0020 0.0056 0.0055 -0.0382 0.0000 -0.0466 0.0216 0.0403 0.0953 31 FE2 1s 0.0017 -0.0051 0.0060 0.0109 -0.0875 -0.0007 -0.0919 0.0433 0.0731 0.1983 32 FE2 1s -0.0070 -0.0018 0.0399 0.0203 -0.0905 0.0025 -0.1671 0.0745 0.1719 0.3043 33 FE2 1s -0.0353 -0.0388 -0.1895 0.0037 -0.1199 -0.2885 1.8356 -0.6095 -2.2155 -2.2331 34 FE2 1s -0.2237 -0.5702 -3.4401 -0.1198 1.8877 -0.5196 -1.0605 5.8540 2.8862 3.7395 35 FE2 1s 0.1343 -0.3392 -2.0708 -0.3652 1.0825 -0.0505 0.3175 1.5883 0.1738 0.2810 36 FE2 2px 0.0019 0.0000 0.0003 -0.0040 -0.0034 0.0040 -0.0017 0.0040 0.0014 -0.0056 37 FE2 2px 0.0137 0.0002 0.0023 -0.0296 -0.0249 0.0292 -0.0126 0.0296 0.0101 -0.0414 38 FE2 2px 0.0062 0.0059 -0.0015 0.0054 -0.0165 0.0233 -0.0088 0.0209 0.0030 -0.0250 39 FE2 2px -0.3177 -0.3487 0.0239 -0.0410 0.3425 -0.4096 0.2182 -0.5072 -0.0663 0.5830 40 FE2 2px 1.0965 -0.3652 0.2451 -1.5285 -0.4738 -0.4626 -0.2660 0.0996 0.2603 -0.3229 41 FE2 2pz 0.0014 0.0007 -0.0018 -0.0016 0.0108 0.0026 -0.0010 -0.0022 0.0029 -0.0047 42 FE2 2pz 0.0099 0.0049 -0.0133 -0.0119 0.0798 0.0194 -0.0071 -0.0158 0.0214 -0.0343 43 FE2 2pz 0.0087 0.0032 -0.0022 0.0007 0.0143 0.0056 0.0153 -0.0470 -0.0181 -0.0170 44 FE2 2pz -0.1769 -0.0968 0.0804 0.0354 -0.7007 -0.2229 -0.1394 1.1634 -0.0504 0.7369 45 FE2 2pz 0.2056 -0.3047 -2.9016 -0.5591 2.2730 0.2314 -0.9354 2.3212 0.8133 0.8269 46 FE2 3d0 -0.0050 0.0099 0.0745 0.0134 0.0121 -0.0003 0.0223 -0.0199 0.0295 -0.0002 47 FE2 3d0 0.0022 0.0073 0.0374 0.0120 0.0670 -0.0055 0.0508 0.0024 -0.0458 -0.0124 48 FE2 3d0 -0.0600 -0.1353 -0.4648 -0.4215 -0.7273 0.1860 -1.2126 1.0864 0.5479 0.3082 49 FE2 3d1+ -0.0028 0.0483 -0.0033 0.0091 0.0026 -0.0103 0.0054 -0.0058 -0.0032 0.0163 50 FE2 3d1+ -0.0336 0.0026 -0.0060 0.0097 -0.0025 0.0064 -0.0005 0.0021 0.0030 -0.0141 51 FE2 3d1+ 0.0478 -0.3013 0.0970 -0.2614 0.0600 -0.0691 -0.1076 0.0608 0.0490 -0.1402 52 FE2 3d2+ 0.0478 -0.0303 0.0069 -0.0113 -0.0006 -0.0079 -0.0072 0.0032 -0.0026 -0.0024 53 FE2 3d2+ -0.0141 -0.0297 0.0074 -0.0050 -0.0002 0.0094 -0.0120 0.0121 0.0053 -0.0115 54 FE2 3d2+ 0.3675 0.3147 -0.0934 0.0819 -0.0350 -0.2115 0.1592 -0.2099 0.0027 0.2090 55 FE2 4f0 -0.0008 0.0005 0.0020 0.0008 0.0004 -0.0003 0.0014 0.0000 -0.0014 -0.0006 56 FE2 4f1+ -0.0013 0.0005 0.0003 -0.0020 -0.0009 0.0008 0.0001 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0012 -0.0012 0.0007 -0.0015 -0.0006 0.0006 0.0002 0.0001 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0014 0.0003 0.0000 -0.0001 0.0001 -0.0002 -0.0009 0.0007 59 H1 1s -0.0290 -0.0506 -0.0125 -0.0003 -0.0135 0.0156 0.0300 -0.0058 -0.0784 -0.0091 60 H1 1s 0.2861 0.2961 0.0411 -0.1405 -0.1187 -0.1031 0.1038 0.1123 -0.2656 -0.2174 61 H23 1s 0.0074 0.0387 -0.0290 -0.0015 -0.0526 -0.0468 0.0159 0.0199 -0.1317 -0.0582 62 H23 1s -0.2087 -0.2875 0.0613 0.1303 0.1212 0.0539 0.3602 -0.0608 -0.5400 -0.3246 63 O1 1s -0.0439 -0.0411 -0.0004 0.0276 0.0083 -0.0097 0.0534 -0.0254 -0.0333 -0.0022 64 O1 1s 0.0476 0.0366 0.0218 -0.0497 -0.0288 0.0493 -0.1404 0.0917 0.1070 0.0165 65 O1 2px 0.0741 0.1220 0.0225 -0.0015 0.0429 -0.0513 0.0090 -0.0033 0.0662 -0.0686 66 O1 2px 0.0278 0.1317 0.0240 0.0173 0.0333 -0.0849 -0.0482 -0.0122 0.1919 -0.0723 67 O1 2px -1.4786 -1.6899 -0.1574 0.6402 -0.0695 0.3488 0.3911 -0.3942 -0.7352 0.9155 68 O1 2pz -0.0172 0.0157 0.0493 0.0674 0.0831 0.0313 -0.0155 0.0354 -0.0592 -0.0461 69 O1 2pz -0.0149 0.0160 0.0769 0.0813 0.2048 0.0400 -0.0118 0.0543 -0.1150 -0.0339 70 O1 2pz 0.2501 -0.3324 -0.3892 -0.4490 -0.6275 -0.7160 0.5144 -1.0660 0.5297 0.1743 71 O1 3d0 -0.0020 0.0013 0.0001 0.0021 0.0017 -0.0029 0.0007 -0.0031 0.0019 0.0026 72 O1 3d1+ 0.0000 -0.0012 -0.0011 -0.0006 -0.0025 -0.0025 0.0050 -0.0065 -0.0007 -0.0055 73 O1 3d2+ 0.0015 0.0018 -0.0012 -0.0031 -0.0023 -0.0008 0.0008 0.0015 -0.0094 -0.0055 74 O23 1s 0.0157 0.0386 0.0089 -0.0256 -0.0415 -0.0138 0.0472 0.0223 -0.0538 -0.1040 75 O23 1s 0.0469 -0.0230 0.0262 0.0692 0.1220 0.0290 -0.1005 -0.0589 0.1243 0.4247 76 O23 2px -0.0839 0.0323 -0.0199 -0.0946 -0.1107 -0.0551 -0.1125 0.0897 -0.0271 -0.0631 77 O23 2px -0.1128 0.0370 -0.0158 -0.1387 -0.1472 -0.0943 -0.1419 0.1574 -0.1081 -0.1612 78 O23 2px -0.0924 -0.2343 -0.1791 1.4681 1.7185 0.3619 1.2161 -1.6710 0.0733 1.3674 79 O23 2py 0.1051 0.0937 -0.0529 0.0497 -0.0791 -0.0712 -0.0376 0.0297 -0.0954 0.1242 80 O23 2py 0.0893 0.1083 -0.0540 0.0952 0.0090 -0.1150 0.0331 0.0181 -0.2912 0.1616 81 O23 2py -1.1001 -1.5306 0.3433 -0.2026 1.0027 0.8029 -0.1223 -0.3274 1.1904 -0.7930 82 O23 2pz 0.0122 0.0014 0.1154 -0.0846 0.1517 -0.0238 0.0105 0.0246 -0.0785 -0.0556 83 O23 2pz 0.0102 0.0169 0.1725 -0.1226 0.3213 -0.0009 -0.0022 0.0726 -0.1464 -0.0546 84 O23 2pz -0.1607 0.2906 -0.9920 1.3435 -1.0151 0.0629 0.6232 -0.8295 0.5242 -0.7064 85 O23 3d2- -0.0029 -0.0042 -0.0027 0.0025 -0.0004 -0.0020 0.0034 -0.0015 -0.0155 -0.0044 86 O23 3d1- 0.0016 -0.0033 0.0031 -0.0001 0.0054 -0.0019 -0.0100 0.0057 0.0005 0.0142 87 O23 3d0 0.0020 -0.0007 0.0019 -0.0018 -0.0006 0.0047 -0.0010 -0.0006 0.0038 -0.0012 88 O23 3d1+ -0.0031 0.0045 0.0008 -0.0037 0.0017 0.0059 -0.0015 0.0042 0.0015 0.0098 89 O23 3d2+ -0.0029 -0.0021 0.0017 -0.0010 0.0005 -0.0018 -0.0031 0.0012 0.0101 0.0020 90 N12 1s 0.0063 -0.0026 0.0040 0.0023 0.0142 -0.0025 -0.0014 0.0566 -0.0467 0.0113 91 N12 2px -0.0518 -0.0182 -0.0140 -0.0409 0.0305 -0.2311 0.0329 -0.1372 0.0684 0.0815 92 N12 2px -0.2794 -0.2339 -0.0859 -0.1195 0.0093 -0.6299 -0.0339 -0.3936 0.2682 0.2767 93 N12 2py 0.0162 0.0016 -0.0260 0.0463 -0.0575 0.1632 0.1044 -0.0420 0.0771 0.0279 94 N12 2py 0.1347 0.1252 -0.1993 0.2512 -0.1036 0.4721 0.2693 -0.1965 0.1921 0.2688 95 N12 2pz -0.0318 -0.0208 0.0389 -0.0173 0.0115 -0.0240 -0.2187 -0.1996 -0.0697 -0.0887 96 N12 2pz -0.0771 -0.0603 0.1342 -0.0683 0.0823 -0.0455 -0.5775 -0.5292 -0.1656 -0.4095 97 N3 1s 0.0001 0.0013 0.0018 -0.0021 0.0108 -0.0090 0.0034 0.0197 -0.0236 0.0154 98 N3 2px 0.0124 0.0151 0.0141 0.0127 0.0086 0.0866 -0.0360 -0.0953 -0.0384 0.0862 99 N3 2px -0.0055 0.0200 0.0833 0.0801 0.0880 0.2287 0.0018 -0.3119 -0.1332 0.2838 100 N3 2pz 0.0129 0.0330 0.0018 0.0035 -0.0344 0.0729 -0.0564 -0.0874 0.0084 -0.0295 101 N3 2pz 0.0679 0.1130 0.0291 0.0065 -0.0165 0.2002 -0.1041 -0.2218 0.0161 -0.0971 102 N45 1s 0.0018 -0.0124 -0.0021 0.0017 -0.0763 -0.0039 -0.0054 0.0013 -0.0143 0.0212 103 N45 2px -0.1954 0.1567 0.0040 0.2324 0.0715 -0.0415 -0.0241 0.0276 0.0220 -0.1078 104 N45 2px -0.7173 0.3344 0.0092 0.6554 0.1842 -0.0940 -0.1627 0.0728 0.0746 -0.3985 105 N45 2py 0.1165 -0.1250 0.1030 0.0391 0.0853 -0.0101 0.0196 0.0096 0.0091 -0.1269 106 N45 2py 0.4576 -0.2909 0.2188 0.0426 0.1164 -0.0660 0.0357 -0.1044 -0.0097 -0.3539 107 N45 2pz 0.0711 -0.0667 0.2525 0.1441 -0.2065 -0.0744 -0.0463 0.0400 0.0685 0.0335 108 N45 2pz 0.1319 -0.2555 0.6423 0.4115 -1.4047 -0.2258 -0.5927 0.5554 0.5420 0.1362 109 N6 1s -0.0022 0.0054 -0.0019 0.0118 -0.0265 -0.0116 0.0057 -0.0125 -0.0171 0.0341 110 N6 2px 0.0165 -0.0450 -0.0576 0.1677 -0.0308 -0.0472 -0.0492 0.0020 0.0035 0.0537 111 N6 2px 0.0408 -0.1087 -0.1507 0.5653 0.0188 -0.2464 -0.0403 -0.0617 -0.0139 0.3688 112 N6 2pz -0.1038 0.0821 0.1230 -0.0843 -0.0770 0.0350 0.0555 -0.0295 0.0004 0.0935 113 N6 2pz -0.3151 0.2066 0.3270 -0.3173 -0.4622 0.0741 0.0430 0.0052 0.0745 0.4990 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0505 0.0762 0.0902 0.1136 0.1249 0.1580 0.1626 0.1981 0.2047 0.2178 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0314 -0.0042 -0.0594 -0.0046 0.0827 -0.0319 0.0292 -0.0032 0.0110 -0.0078 2 FE1 1s -0.0605 -0.0084 -0.1141 0.0006 0.1641 -0.0377 0.0437 0.0068 0.0140 -0.0130 3 FE1 1s -0.1059 -0.0161 -0.2120 -0.0602 0.2690 -0.2227 0.1623 -0.0661 0.0692 -0.0368 4 FE1 1s 0.8108 0.6060 1.7259 1.3701 -0.2059 2.9310 -1.8322 0.1095 -0.2783 0.1443 5 FE1 1s -1.6457 4.2449 5.6778 5.0281 6.0429 -5.5253 4.2222 4.6680 2.2443 -2.1082 6 FE1 1s -0.1907 0.4943 0.5760 0.5355 0.3599 -0.3991 0.3593 0.3488 -0.0128 -0.0907 7 FE1 2px 0.0021 0.0045 -0.0027 0.0025 0.0007 -0.0089 -0.0129 -0.0040 -0.0062 -0.0005 8 FE1 2px 0.0150 0.0323 -0.0196 0.0184 0.0052 -0.0645 -0.0940 -0.0291 -0.0454 -0.0035 9 FE1 2px 0.0159 0.0313 -0.0296 0.0259 -0.0024 -0.0482 -0.0723 -0.0229 -0.0494 -0.0193 10 FE1 2px -0.2395 -0.7930 0.6380 -0.3702 0.1571 0.6006 0.9818 0.2561 0.8108 0.3073 11 FE1 2px -0.5636 0.3954 0.7409 -0.6355 0.3427 -0.4745 -0.8131 0.1368 -0.0595 -0.5534 12 FE1 2pz -0.0008 -0.0003 -0.0027 -0.0022 -0.0005 -0.0113 0.0088 0.0008 -0.0011 -0.0001 13 FE1 2pz -0.0061 -0.0022 -0.0194 -0.0164 -0.0039 -0.0822 0.0642 0.0057 -0.0080 -0.0007 14 FE1 2pz -0.0224 0.0152 0.0026 0.0105 0.0246 -0.0840 0.0645 0.0413 -0.0226 -0.0037 15 FE1 2pz 0.2939 -0.6273 -0.1833 -0.8421 -1.7424 0.8597 -0.9145 -0.7360 0.5066 0.1829 16 FE1 2pz 0.7479 -1.4261 -1.7153 -1.5233 -1.3351 1.2987 -1.0685 -1.3894 -0.3000 0.4325 17 FE1 3d0 -0.0074 0.0181 0.0211 0.0271 0.0532 0.0397 -0.0195 -0.0823 0.0463 -0.0103 18 FE1 3d0 0.0082 0.0501 0.0717 0.0533 0.0496 0.0303 -0.0120 -0.1172 0.0549 -0.0092 19 FE1 3d0 -0.4032 -0.1609 -0.8999 -0.0405 0.3971 -0.2998 0.4070 2.8990 -1.9334 0.1737 20 FE1 3d1+ 0.0207 0.0013 -0.0007 -0.0066 0.0024 -0.0375 -0.0417 -0.0063 -0.0018 -0.0348 21 FE1 3d1+ 0.0220 0.0114 0.0023 -0.0291 0.0053 0.0081 0.0286 0.0066 0.0454 -0.0267 22 FE1 3d1+ -0.2722 -0.1064 -0.0094 0.1087 -0.0912 0.1669 0.0425 -0.0320 -0.1759 -0.3032 23 FE1 3d2+ 0.0084 0.0177 -0.0014 0.0004 -0.0009 0.0124 0.0283 0.0144 0.0462 0.0000 24 FE1 3d2+ 0.0273 0.0126 -0.0034 0.0168 0.0024 -0.0237 -0.0023 0.0104 0.0388 0.0487 25 FE1 3d2+ -0.5470 -0.1798 0.0864 -0.1159 -0.0504 0.0336 -0.3456 -0.0162 -0.6577 -0.1502 26 FE1 4f0 -0.0012 0.0009 -0.0002 0.0011 0.0018 0.0009 0.0004 0.0017 -0.0008 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0000 0.0005 -0.0012 0.0002 -0.0003 -0.0004 0.0002 -0.0026 28 FE1 4f2+ 0.0013 -0.0006 0.0002 -0.0003 0.0002 0.0004 0.0009 0.0008 0.0012 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0015 0.0016 -0.0013 -0.0009 0.0007 -0.0001 30 FE2 1s -0.0179 0.0203 0.0207 0.0287 0.0084 0.0145 -0.0054 -0.0181 -0.0092 0.0040 31 FE2 1s -0.0391 0.0412 0.0439 0.0656 0.0278 0.0443 -0.0230 -0.0444 -0.0110 0.0089 32 FE2 1s -0.0499 0.0710 0.0644 0.0678 -0.0210 -0.0198 0.0377 -0.0306 -0.0702 0.0119 33 FE2 1s 0.3572 -0.3363 -0.3357 0.0438 1.2099 1.7183 -1.3973 -0.9773 1.4538 -0.1786 34 FE2 1s 0.6456 -4.3488 -6.6581 -5.5046 -5.6588 3.7815 -3.0380 -4.0515 -2.6258 2.0779 35 FE2 1s 0.3906 -0.4904 -0.4042 -0.5917 -0.6883 0.2632 -0.2524 -0.5546 -0.0206 0.1158 36 FE2 2px 0.0013 -0.0104 -0.0013 0.0161 -0.0017 -0.0013 0.0005 -0.0032 -0.0033 -0.0027 37 FE2 2px 0.0096 -0.0768 -0.0097 0.1193 -0.0127 -0.0097 0.0034 -0.0235 -0.0241 -0.0195 38 FE2 2px -0.0108 -0.0540 -0.0078 0.0680 -0.0157 -0.0078 -0.0066 -0.0116 -0.0127 -0.0411 39 FE2 2px 0.2719 1.2691 -0.1184 -1.3001 0.1913 0.1601 0.0186 0.1886 0.1848 0.7565 40 FE2 2px 0.9985 0.0864 -0.3840 0.5068 -0.0413 0.5386 0.8069 -0.0377 -0.0477 -0.0678 41 FE2 2pz -0.0005 -0.0003 -0.0014 0.0036 0.0111 0.0090 -0.0065 0.0043 0.0042 -0.0025 42 FE2 2pz -0.0035 -0.0026 -0.0100 0.0268 0.0819 0.0666 -0.0481 0.0319 0.0309 -0.0189 43 FE2 2pz -0.0078 0.0353 0.0370 0.0562 0.0707 0.0276 -0.0102 0.0204 0.0009 -0.0099 44 FE2 2pz 0.1993 -0.5609 -0.4560 -0.8858 -1.3360 0.2358 -0.3897 -1.5856 0.5406 0.2558 45 FE2 2pz 0.5401 -1.4176 -1.7792 -1.7531 -1.9006 1.0537 -0.9042 -1.2446 -0.5086 0.5188 46 FE2 3d0 -0.0092 0.0225 0.0072 0.0208 0.0466 0.0130 0.0045 -0.0498 -0.0072 0.0017 47 FE2 3d0 0.0194 0.0263 0.0214 0.0210 0.0138 0.0447 -0.0163 -0.0545 0.0002 0.0015 48 FE2 3d0 0.0362 -1.0865 -0.4936 -1.0145 -1.2961 -0.3530 -0.4073 0.5740 1.1771 -0.1303 49 FE2 3d1+ -0.0147 0.0123 0.0174 -0.0412 0.0164 0.0063 -0.0068 -0.0152 -0.0472 0.0313 50 FE2 3d1+ 0.0006 -0.0359 -0.0168 0.0419 -0.0063 0.0048 -0.0049 -0.0196 -0.0530 0.0076 51 FE2 3d1+ 0.3563 0.2375 0.0913 0.1619 0.0534 -0.3292 -0.0734 0.4759 1.3807 0.3905 52 FE2 3d2+ 0.0021 0.0227 0.0120 -0.0109 0.0020 -0.0282 -0.0216 0.0223 0.0860 -0.0235 53 FE2 3d2+ 0.0207 0.0081 -0.0071 0.0317 -0.0099 -0.0348 -0.0272 0.0221 0.0612 0.0326 54 FE2 3d2+ -0.1274 -0.3697 -0.2014 -0.1009 0.0328 0.8223 0.7252 -0.5623 -1.9651 0.4450 55 FE2 4f0 0.0006 0.0005 0.0009 0.0011 -0.0003 -0.0005 0.0008 0.0007 -0.0012 0.0003 56 FE2 4f1+ -0.0001 0.0001 -0.0010 0.0015 -0.0010 0.0000 0.0001 -0.0003 0.0002 -0.0038 57 FE2 4f2+ -0.0001 -0.0007 -0.0010 0.0013 -0.0008 0.0002 -0.0003 -0.0005 -0.0011 -0.0027 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0018 0.0020 0.0018 -0.0014 -0.0003 0.0011 -0.0004 59 H1 1s -0.0064 0.0023 -0.0032 -0.0258 -0.0900 -0.0268 0.0357 0.0345 -0.0033 -0.1562 60 H1 1s 0.0691 0.0144 0.0551 -0.2842 -0.8509 -0.2567 0.5590 0.1563 -0.2072 -2.1652 61 H23 1s 0.0654 -0.0253 0.0329 -0.0398 -0.1099 -0.0849 0.0310 0.0590 -0.0540 0.1734 62 H23 1s 0.4419 -0.1019 0.3579 -0.2799 -0.9327 -1.1272 0.3941 0.2635 -0.3366 2.2207 63 O1 1s 0.0093 0.0031 0.0237 -0.0459 -0.0773 -0.0162 0.0581 -0.0059 0.0183 -0.0215 64 O1 1s 0.0078 -0.0799 -0.1585 0.4947 0.4213 0.1276 -0.6049 -0.0669 -0.0313 0.1819 65 O1 2px 0.0528 0.0117 0.0464 -0.0405 0.0010 -0.0161 -0.0033 -0.0028 0.0447 0.2225 66 O1 2px 0.0911 -0.0131 0.0525 -0.1258 0.0812 -0.0398 -0.0018 0.1012 0.1623 0.7204 67 O1 2px -0.2821 -0.2604 -0.4366 0.5302 0.6919 0.4555 -0.9396 0.2106 0.5793 1.7734 68 O1 2pz -0.0557 -0.0074 0.0402 -0.0763 0.0806 -0.0835 -0.0198 0.0274 -0.0283 0.0008 69 O1 2pz -0.0987 0.0017 0.1834 -0.1389 0.1746 -0.1930 -0.0492 0.0802 -0.0745 0.0212 70 O1 2pz 0.9402 0.8924 -2.9817 -0.4018 -0.7847 1.4482 0.2937 -0.5782 -1.7425 0.8595 71 O1 3d0 -0.0001 -0.0006 0.0011 -0.0019 0.0079 0.0146 -0.0025 -0.0032 -0.0063 0.0065 72 O1 3d1+ 0.0013 0.0068 -0.0140 -0.0048 0.0030 -0.0035 -0.0007 -0.0019 -0.0001 -0.0005 73 O1 3d2+ 0.0020 -0.0009 0.0001 -0.0023 -0.0082 0.0017 -0.0019 0.0059 -0.0050 -0.0156 74 O23 1s 0.0636 0.0010 0.0632 -0.0079 -0.1189 -0.0974 0.0209 -0.0639 -0.0432 0.0361 75 O23 1s -0.2525 0.0503 -0.1585 -0.0851 0.7794 1.0195 -0.2061 0.2781 0.3002 -0.2804 76 O23 2px 0.0672 0.0056 0.0322 -0.0110 0.1111 0.0315 -0.0285 -0.0369 -0.1848 0.0579 77 O23 2px 0.1855 0.0394 0.1566 -0.0815 0.2021 0.1197 -0.0002 -0.1453 -0.4380 0.1855 78 O23 2px -1.4406 -0.8379 -0.5644 0.7369 -1.3969 -0.8624 0.3448 -0.7711 -1.4456 1.4394 79 O23 2py -0.0200 0.0202 -0.0240 0.0131 0.0729 -0.0119 0.0072 0.0939 0.1490 0.2023 80 O23 2py 0.0620 0.1228 0.1011 0.0520 0.1009 -0.0803 0.0287 0.0983 0.4654 0.6774 81 O23 2py 0.7835 0.5479 0.6732 -0.6060 -0.8846 -1.7932 0.8259 -0.2193 0.8162 1.3264 82 O23 2pz 0.0589 0.0084 -0.1156 0.0762 0.0589 -0.0419 0.1418 0.0781 -0.0031 -0.0265 83 O23 2pz 0.1574 0.1049 -0.1335 0.2253 0.0691 -0.0727 0.3079 0.2095 -0.0370 -0.0710 84 O23 2pz -1.6841 -2.4358 -1.3659 -1.8355 -0.2210 0.7709 -1.5773 -0.4812 -1.2664 0.4621 85 O23 3d2- 0.0074 -0.0027 0.0027 -0.0112 -0.0102 0.0030 0.0018 0.0192 0.0098 0.0154 86 O23 3d1- 0.0060 0.0135 0.0082 0.0020 -0.0109 0.0011 -0.0117 0.0037 -0.0004 -0.0022 87 O23 3d0 -0.0002 0.0016 -0.0004 0.0103 0.0117 0.0129 -0.0168 -0.0033 0.0148 -0.0093 88 O23 3d1+ 0.0061 0.0005 0.0031 0.0081 -0.0070 0.0096 0.0073 0.0015 -0.0063 0.0019 89 O23 3d2+ 0.0003 0.0079 0.0038 -0.0094 0.0098 0.0040 0.0094 -0.0004 0.0181 -0.0090 90 N12 1s 0.0003 -0.0105 -0.0543 -0.0220 0.0317 -0.0493 -0.0272 -0.0282 -0.0172 0.0025 91 N12 2px 0.1360 -0.1951 0.1149 0.0464 0.0010 -0.0525 -0.0760 0.0292 0.0117 -0.0442 92 N12 2px 0.5461 -0.8807 0.4454 0.1322 -0.0714 -0.0690 -0.3064 0.4983 0.2018 -0.1563 93 N12 2py 0.0983 0.0643 0.0622 -0.0093 -0.0593 0.0816 -0.0252 0.0752 -0.0676 0.0378 94 N12 2py 0.1886 0.0629 0.1358 -0.1833 -0.4591 0.9573 0.0082 0.9725 -0.5466 0.0904 95 N12 2pz -0.1186 0.0540 0.0024 0.0444 -0.1262 0.0530 -0.0005 -0.1591 0.0340 0.0814 96 N12 2pz -0.3164 0.1733 0.1909 0.0836 -0.8002 0.8129 0.0471 -1.5391 0.8879 0.3245 97 N3 1s -0.0043 -0.0187 -0.0275 -0.0064 0.0078 0.0216 0.0546 -0.0035 0.0152 0.0026 98 N3 2px 0.1510 -0.0861 -0.0330 -0.0438 0.0700 -0.0533 0.0100 -0.0521 0.0222 -0.0113 99 N3 2px 0.4596 -0.3839 0.0236 -0.2123 0.4474 -0.1946 0.4990 -0.5455 0.4764 -0.1659 100 N3 2pz 0.0764 0.0011 0.0736 -0.0407 -0.0069 0.0040 -0.0521 -0.0921 0.0221 -0.0611 101 N3 2pz 0.2657 0.0173 0.2900 -0.1197 -0.1440 -0.0509 -0.6697 -0.7235 0.0966 -0.1589 102 N45 1s 0.0103 0.0047 0.0292 0.0642 0.0001 -0.0139 0.0395 -0.0149 -0.0039 0.0153 103 N45 2px 0.1038 0.0487 -0.1338 0.0249 -0.0479 -0.0127 -0.0525 0.0533 0.0992 -0.0486 104 N45 2px 0.4622 0.3935 -0.5783 0.2014 -0.1986 -0.2879 -0.4847 0.6236 1.2210 -0.3782 105 N45 2py 0.0122 -0.0943 -0.0222 -0.1383 0.0139 0.0508 -0.0226 0.0392 0.0040 0.0228 106 N45 2py -0.1770 -0.4063 -0.0454 -0.9186 0.2465 0.4893 -0.1127 0.3245 -0.5284 0.0395 107 N45 2pz 0.0387 -0.0136 -0.0553 -0.0077 -0.0276 0.0535 -0.0108 0.0279 -0.0398 -0.0401 108 N45 2pz 0.2039 -0.7552 -0.6881 -0.2848 -0.7320 0.2489 -0.0631 0.0860 -0.1261 -0.0799 109 N6 1s -0.0203 0.0361 0.0269 -0.0283 0.0039 -0.0186 -0.0099 -0.0044 0.0021 -0.0136 110 N6 2px 0.0203 0.0691 0.0356 0.0085 0.0168 -0.0065 0.0253 -0.0192 -0.0412 0.0256 111 N6 2px 0.0524 0.5198 0.1844 -0.3056 0.0557 0.0120 0.1661 -0.3612 -0.4070 0.0200 112 N6 2pz -0.0972 -0.0421 -0.0140 -0.0221 -0.0299 -0.0158 -0.0489 0.0379 0.0318 0.0652 113 N6 2pz -0.4156 -0.1793 -0.1277 -0.5913 -0.3438 -0.2194 -0.4123 0.2800 0.6023 0.1488 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2650 0.2810 0.3094 0.3487 0.3759 0.3856 0.6502 0.7155 0.7891 0.8000 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0032 0.0023 0.0171 -0.0131 0.0886 0.0427 0.0326 -0.0041 0.0016 -0.0083 2 FE1 1s -0.0016 -0.0008 0.0362 -0.0228 0.1602 0.0764 0.0973 -0.0113 -0.0080 -0.0067 3 FE1 1s -0.0321 0.0313 0.0520 -0.0620 0.3952 0.1930 -0.0070 -0.0031 0.0610 -0.0765 4 FE1 1s 0.4304 -0.3745 0.0510 0.3951 -2.5020 -1.9093 0.3782 0.0072 -1.0035 -0.2281 5 FE1 1s -2.2300 3.2332 0.9129 1.8951 -4.8963 12.1711 2.0167 -0.3389 4.0479 2.0840 6 FE1 1s -0.0655 0.1898 -0.3040 0.1809 -0.3933 0.7137 -0.0617 -0.0390 0.0456 -0.0200 7 FE1 2px 0.0010 -0.0010 0.0001 -0.0177 -0.0033 0.0038 0.0023 0.0036 -0.0124 0.0086 8 FE1 2px 0.0071 -0.0071 0.0011 -0.1299 -0.0245 0.0276 0.0169 0.0269 -0.0930 0.0643 9 FE1 2px 0.0332 -0.0024 0.0030 -0.1397 -0.0280 0.0204 -0.0083 -0.0156 0.0558 -0.0431 10 FE1 2px -1.0329 -0.6577 -0.1059 2.2282 0.4697 -0.3313 0.0835 0.3644 -0.2155 0.1765 11 FE1 2px 0.1036 0.4569 -0.0535 1.0462 0.2610 -0.5306 -0.1245 -0.3268 0.3731 -0.2569 12 FE1 2pz -0.0016 0.0012 -0.0032 0.0027 -0.0169 0.0031 0.0126 -0.0014 -0.0105 -0.0038 13 FE1 2pz -0.0117 0.0091 -0.0237 0.0194 -0.1239 0.0231 0.0940 -0.0103 -0.0788 -0.0287 14 FE1 2pz -0.0105 0.0088 -0.0392 0.0319 -0.1711 -0.0260 -0.0653 0.0094 0.0511 0.0724 15 FE1 2pz 0.0271 -0.0609 1.4205 -0.6238 3.2869 0.7130 0.4946 -0.0893 0.4448 -0.2188 16 FE1 2pz 0.3939 -0.7084 0.1269 -0.5319 1.2103 -2.8032 -0.5330 0.1355 -0.6695 -0.4620 17 FE1 3d0 -0.0064 0.0236 -0.0584 0.0252 -0.0605 0.0614 -0.1417 0.0192 0.1503 0.2773 18 FE1 3d0 0.0013 0.0217 -0.0882 0.0019 0.0177 0.0272 0.1933 -0.0259 -0.2113 -0.4085 19 FE1 3d0 0.3757 -0.9041 -0.5830 -0.1865 -0.7603 -3.0573 -1.2664 0.2560 -1.0075 0.3643 20 FE1 3d1+ 0.0839 0.0050 0.0053 0.0107 -0.0040 0.0043 -0.0112 -0.0240 0.1214 -0.1255 21 FE1 3d1+ 0.0880 -0.0131 0.0011 0.0522 0.0173 -0.0156 0.0566 0.0847 -0.3969 0.3374 22 FE1 3d1+ -1.6008 1.0551 -0.0766 -2.3188 -0.2682 -0.1654 -0.1436 -0.4929 0.6546 -0.4854 23 FE1 3d2+ 0.0643 -0.0764 -0.0037 -0.0050 -0.0097 0.0000 0.0025 0.0508 -0.0253 -0.0007 24 FE1 3d2+ 0.0965 -0.0919 0.0047 -0.0041 -0.0120 0.0372 -0.0278 -0.1033 0.1660 -0.0696 25 FE1 3d2+ -2.1148 2.1365 -0.0168 0.6124 0.3703 -0.5460 0.0308 -0.3002 -0.1662 -0.0153 26 FE1 4f0 0.0003 -0.0005 -0.0027 -0.0007 0.0023 -0.0008 -0.0036 0.0005 0.0018 0.0040 27 FE1 4f1+ -0.0002 0.0005 -0.0003 -0.0032 -0.0004 -0.0007 -0.0005 0.0007 0.0012 -0.0018 28 FE1 4f2+ -0.0002 0.0013 0.0001 0.0039 0.0011 -0.0004 0.0003 0.0006 -0.0007 0.0002 29 FE1 4f3+ 0.0010 -0.0007 0.0006 -0.0005 0.0034 0.0003 0.0004 -0.0001 -0.0005 -0.0011 30 FE2 1s 0.0069 0.0025 -0.0958 -0.0006 -0.0003 -0.0235 0.0103 0.0010 -0.0046 0.0031 31 FE2 1s 0.0133 0.0079 -0.2006 -0.0032 0.0030 -0.0610 0.0713 0.0002 0.0249 0.0361 32 FE2 1s 0.0280 -0.0036 -0.3363 0.0061 -0.0172 -0.0370 -0.1811 0.0125 -0.1730 -0.1137 33 FE2 1s -0.1601 0.2710 2.5691 0.1411 -0.2125 0.9646 1.8397 -0.2205 1.0875 0.1346 34 FE2 1s 1.9972 -3.2018 -0.7886 -1.9920 4.8195 -12.1332 -2.4204 0.4030 -4.1256 -2.0391 35 FE2 1s 0.0917 -0.1873 0.0726 -0.1883 0.6200 -0.6811 -0.1501 0.0475 -0.0381 0.0029 36 FE2 2px -0.0105 -0.0107 -0.0007 0.0124 0.0029 -0.0011 -0.0007 -0.0186 -0.0036 0.0023 37 FE2 2px -0.0779 -0.0797 -0.0056 0.0926 0.0219 -0.0080 -0.0054 -0.1407 -0.0276 0.0171 38 FE2 2px -0.0520 -0.0384 -0.0012 0.0652 0.0120 -0.0054 0.0054 0.0932 0.0170 -0.0121 39 FE2 2px 0.7780 0.2903 0.0329 -1.9353 -0.4418 0.3378 -0.0761 -0.4284 0.1860 -0.1130 40 FE2 2px 0.8217 0.7705 0.0595 -0.6683 -0.1073 -0.0509 0.0587 0.6562 -0.0753 0.1107 41 FE2 2pz -0.0002 0.0027 -0.0116 0.0026 -0.0037 0.0158 -0.0233 0.0014 -0.0076 -0.0002 42 FE2 2pz -0.0013 0.0199 -0.0863 0.0196 -0.0275 0.1178 -0.1759 0.0109 -0.0575 -0.0019 43 FE2 2pz 0.0075 0.0109 -0.1450 0.0111 -0.0357 0.0069 0.0871 -0.0068 0.0047 -0.0275 44 FE2 2pz -0.1038 -0.1137 3.0667 -0.3898 1.5469 -0.3329 0.4576 -0.0698 0.3273 -0.2053 45 FE2 2pz 0.4901 -0.7887 -0.1121 -0.5336 1.5227 -2.9081 -0.1046 0.0724 -0.3409 -0.0562 46 FE2 3d0 0.0136 -0.0196 0.0719 -0.0205 0.1234 -0.0853 -0.1260 0.0272 0.2034 0.3191 47 FE2 3d0 0.0134 -0.0039 -0.0748 0.0032 -0.0082 0.0591 0.2396 -0.0546 -0.4434 -0.6921 48 FE2 3d0 -0.7019 0.7706 1.9081 0.1035 -0.3680 2.9980 0.4958 -0.0947 1.8842 1.3402 49 FE2 3d1+ 0.0090 -0.0489 0.0036 -0.0142 -0.0090 0.0358 -0.0110 -0.1837 -0.0545 0.1435 50 FE2 3d1+ -0.0253 -0.0335 0.0023 0.0423 0.0011 0.0186 0.0381 0.6225 0.1711 -0.3342 51 FE2 3d1+ -0.2304 1.6605 -0.1220 -1.7806 -0.0713 -0.7348 -0.1296 -1.0352 -0.0608 0.2368 52 FE2 3d2+ -0.0409 -0.0146 -0.0156 -0.0123 0.0117 -0.0683 -0.0096 -0.0496 0.0493 -0.1909 53 FE2 3d2+ -0.0445 0.0043 0.0011 0.0076 -0.0095 0.0613 0.0284 0.2527 -0.0771 0.3954 54 FE2 3d2+ 1.7231 0.2013 0.2719 0.0176 -0.2362 0.8398 0.0332 -0.1027 -0.1145 -0.2828 55 FE2 4f0 0.0004 -0.0001 -0.0002 0.0002 -0.0039 -0.0033 0.0008 -0.0003 -0.0040 -0.0035 56 FE2 4f1+ -0.0001 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0020 0.0007 -0.0010 57 FE2 4f2+ -0.0024 -0.0024 -0.0002 0.0017 0.0002 0.0001 0.0001 0.0015 -0.0003 0.0005 58 FE2 4f3+ -0.0002 0.0004 -0.0026 0.0001 -0.0002 0.0008 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0519 0.0203 -0.0366 -0.0143 0.0072 -0.0197 0.0806 0.0714 0.0466 -0.1672 60 H1 1s 0.7953 0.7263 -0.9959 -0.0163 0.9874 0.1636 -0.3446 -0.0534 -0.0208 0.2837 61 H23 1s -0.0548 -0.0279 -0.0732 -0.0058 0.0144 0.0592 0.1705 -0.1036 -0.2011 -0.0468 62 H23 1s -0.6603 -0.6768 -2.1721 -0.4121 1.8630 0.9245 -0.7041 0.1567 0.2403 0.0792 63 O1 1s 0.0412 0.0547 0.0117 0.0394 -0.0208 -0.0328 -0.0184 0.0142 0.0122 0.0016 64 O1 1s -0.5079 -0.8798 0.0684 -0.4504 -0.0936 0.1720 -0.0208 0.1521 0.1071 -0.2006 65 O1 2px -0.0519 -0.0630 0.1507 0.0132 -0.1724 -0.0766 0.0762 0.0442 0.0236 -0.0718 66 O1 2px -0.1312 -0.1104 0.4629 0.1406 -0.4772 -0.1627 0.0110 0.0689 0.1044 0.0324 67 O1 2px -1.2155 -1.9100 0.9775 -0.4619 -1.1354 0.1510 0.2691 0.0293 0.0744 0.0928 68 O1 2pz 0.0879 0.0229 0.1134 -0.1600 0.0616 0.0382 0.0181 0.0508 -0.0206 0.0347 69 O1 2pz 0.2428 0.0700 0.2533 -0.5166 0.1397 0.0276 0.0566 0.0343 0.0632 -0.0043 70 O1 2pz 2.2443 -1.5587 -0.7878 -0.7188 0.1809 -2.4759 -0.8070 0.6184 -1.7571 -0.5769 71 O1 3d0 -0.0035 0.0080 0.0026 0.0032 0.0058 0.0055 -0.0231 0.0004 0.0172 0.0453 72 O1 3d1+ -0.0001 0.0025 0.0106 -0.0091 0.0136 -0.0006 0.0103 0.0228 -0.0006 0.0055 73 O1 3d2+ -0.0016 -0.0049 0.0033 -0.0062 -0.0094 -0.0030 0.0227 0.0165 0.0057 -0.0496 74 O23 1s -0.0455 -0.0588 0.0074 -0.0252 -0.0613 -0.0380 -0.0376 -0.0054 -0.0034 0.0261 75 O23 1s 0.5424 0.8789 0.2841 0.4353 0.1429 -0.1655 -0.0071 -0.1500 -0.2783 -0.0768 76 O23 2px -0.1147 -0.0107 -0.1606 -0.0547 0.1641 0.1167 -0.0647 -0.0814 -0.1188 0.1849 77 O23 2px -0.2452 0.0910 -0.4755 -0.0927 0.4872 0.2552 -0.0206 0.1424 0.1839 -0.2972 78 O23 2px -1.3444 -0.6099 -0.9687 -0.4792 0.7615 1.2135 -0.2179 -0.2892 -0.3590 -0.1685 79 O23 2py 0.0408 -0.0408 -0.2808 -0.0275 0.2934 0.1229 -0.1544 0.1222 0.1551 -0.1106 80 O23 2py 0.1208 -0.1153 -0.8536 -0.0185 0.8665 0.3278 -0.0278 -0.0128 -0.1086 -0.0554 81 O23 2py -0.4934 -1.7673 -2.0697 -0.6665 1.5506 0.5620 -0.4712 0.2413 0.1164 -0.1705 82 O23 2pz -0.0961 -0.0520 0.2189 0.1155 0.2146 0.0280 0.0290 -0.0515 0.0381 -0.0220 83 O23 2pz -0.2673 -0.1542 0.4925 0.3762 0.5451 -0.0490 0.1083 -0.0329 0.1453 -0.0049 84 O23 2pz -0.4048 -1.0744 -2.1677 -0.2973 1.4804 -7.6531 -1.8332 -0.2546 -2.9642 -1.4567 85 O23 3d2- 0.0088 0.0087 0.0057 0.0116 -0.0102 -0.0099 0.0392 -0.0121 -0.0375 -0.0507 86 O23 3d1- -0.0074 0.0133 -0.0170 -0.0079 -0.0280 0.0040 -0.0094 0.0369 -0.0279 0.0074 87 O23 3d0 0.0063 -0.0076 0.0014 -0.0031 0.0113 -0.0059 -0.0474 0.0097 0.0433 0.0491 88 O23 3d1+ 0.0114 -0.0098 -0.0074 0.0141 -0.0170 0.0155 -0.0093 -0.0139 0.0000 0.0129 89 O23 3d2+ 0.0139 0.0105 -0.0051 0.0084 0.0111 -0.0130 -0.0248 0.0296 0.0504 -0.0292 90 N12 1s 0.0122 0.0191 -0.0047 0.0494 -0.0077 -0.0165 0.0556 0.0147 -0.0935 0.0383 91 N12 2px 0.0796 -0.0668 -0.0175 0.0538 -0.0448 -0.0792 -0.2200 0.0156 0.1516 0.0039 92 N12 2px 1.1128 -1.2531 0.1101 -0.1261 0.1885 -0.2039 0.1838 0.2754 -0.6924 0.3212 93 N12 2py -0.0445 0.0532 -0.0327 0.0417 -0.0922 -0.1572 -0.4476 -0.0721 0.5363 -0.1982 94 N12 2py -1.0695 0.4015 0.1459 -0.2635 0.5461 -0.8865 0.1938 0.0715 -0.7989 0.1933 95 N12 2pz 0.0712 0.0173 -0.0261 0.0871 -0.0618 -0.0433 -0.2313 -0.0814 0.3249 -0.1661 96 N12 2pz 0.3760 -0.2578 -0.0315 0.4315 0.2908 0.7804 0.7967 0.1069 -0.5971 0.1113 97 N3 1s -0.0089 -0.0235 -0.0048 -0.0451 -0.0219 0.0018 0.0074 -0.0232 0.0499 -0.0424 98 N3 2px -0.0235 0.0368 0.0178 0.0182 0.0460 0.0744 0.1326 -0.0807 0.1167 -0.1451 99 N3 2px -0.6403 0.2781 -0.1329 0.0602 -0.1612 0.3489 0.1171 0.1260 -0.1788 0.2778 100 N3 2pz -0.0578 -0.0093 -0.0370 -0.0764 -0.0444 -0.0895 -0.1031 0.1607 -0.2674 0.2325 101 N3 2pz -0.2865 0.5869 -0.0107 -0.2740 0.1679 0.2545 0.3270 -0.3723 0.4900 -0.5273 102 N45 1s 0.0194 0.0419 0.0225 -0.0277 0.0000 -0.0199 0.0737 -0.0909 0.0364 0.0325 103 N45 2px -0.0308 0.0308 0.0894 -0.0430 -0.0203 0.1327 -0.3117 0.0264 -0.1528 -0.0471 104 N45 2px -0.7705 0.0741 -0.2311 -0.1976 -0.2213 0.1634 0.3427 -0.7306 0.4042 0.4334 105 N45 2py 0.0231 0.0456 0.1718 0.0269 -0.0219 0.2709 -0.5161 0.5081 -0.2085 -0.2171 106 N45 2py 0.4309 -0.1518 -0.1053 0.2658 -0.5663 1.3135 0.6865 -0.5686 0.7454 0.4730 107 N45 2pz -0.0108 -0.0791 -0.1051 0.0027 -0.0173 -0.0309 0.2818 -0.3300 0.1918 0.1421 108 N45 2pz 0.0294 -0.0006 0.5927 0.3316 -0.1785 0.9832 -0.6300 0.6874 -0.0779 -0.0275 109 N6 1s -0.0234 -0.0381 0.0094 0.0252 0.0020 0.0031 0.0450 0.0821 0.0373 0.0062 110 N6 2px 0.0508 0.0144 -0.0894 -0.0247 -0.0069 -0.0873 0.3500 0.4019 0.2427 0.0423 111 N6 2px 0.2582 -0.5091 0.1317 -0.0620 0.2023 -0.3335 -0.4532 -0.7413 -0.5280 -0.2934 112 N6 2pz 0.0059 0.0884 -0.0496 -0.0291 -0.0052 -0.0369 0.1643 0.2999 0.1151 0.0742 113 N6 2pz -0.3454 0.3029 0.2278 -0.3390 -0.0920 0.2088 -0.4099 -0.6532 -0.1110 0.0553 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8392 0.8948 0.9985 1.1029 1.1533 1.1805 1.2092 1.2169 1.2459 1.2699 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0021 0.0016 -0.0019 -0.0015 0.0137 -0.0040 0.0006 -0.0392 0.0023 -0.0044 2 FE1 1s -0.0521 -0.0285 -0.0109 -0.0051 0.0355 -0.0074 0.0039 -0.0965 0.0035 -0.0071 3 FE1 1s 0.2599 0.1499 0.0238 0.0015 0.0379 -0.0164 -0.0091 -0.1049 0.0157 -0.0288 4 FE1 1s -1.3559 -1.1268 -0.1427 0.0233 -0.9302 -0.0644 0.0543 0.9938 -0.0115 0.1222 5 FE1 1s 2.9171 3.7319 0.3915 0.0215 -1.2523 -0.0949 -0.3759 1.6078 0.0924 0.3409 6 FE1 1s -0.1099 -0.0566 0.0074 -0.0185 0.1444 -0.1383 0.0367 -0.1929 -0.0231 0.0186 7 FE1 2px -0.0018 0.0123 0.0011 0.0026 0.0012 -0.0008 0.0053 -0.0003 0.0007 0.0043 8 FE1 2px -0.0137 0.0922 0.0082 0.0195 0.0091 -0.0057 0.0405 -0.0024 0.0057 0.0326 9 FE1 2px -0.0052 -0.0436 -0.0010 -0.0094 -0.0007 -0.0099 -0.0260 0.0058 0.0030 -0.0277 10 FE1 2px 0.1467 -0.1194 -0.2199 0.1684 -0.1133 0.3130 -0.1551 -0.1464 0.0806 -0.0802 11 FE1 2px 0.0928 -0.4369 0.1378 -0.0187 0.0731 -0.2321 0.1868 0.1790 -0.2136 0.1540 12 FE1 2pz -0.0151 -0.0114 -0.0020 -0.0002 -0.0004 0.0041 0.0010 0.0036 -0.0024 0.0017 13 FE1 2pz -0.1126 -0.0859 -0.0153 -0.0014 -0.0025 0.0309 0.0074 0.0268 -0.0181 0.0127 14 FE1 2pz -0.0131 0.0214 0.0056 0.0018 -0.0133 -0.0077 -0.0049 0.0482 0.0071 0.0017 15 FE1 2pz 0.8491 0.5198 0.0754 -0.0328 0.7290 -0.1749 0.0113 -1.3824 0.0869 -0.2103 16 FE1 2pz 0.2152 -0.1950 -0.0272 0.0279 0.1082 0.2076 0.0007 -0.2101 -0.0712 -0.0532 17 FE1 3d0 -0.2310 -0.0224 -0.0022 0.0010 0.0066 -0.0815 0.0082 -0.3397 0.0093 -0.0363 18 FE1 3d0 0.3698 0.0446 0.0043 0.0029 -0.1151 0.1656 -0.0199 0.8387 -0.0235 0.0948 19 FE1 3d0 -1.5543 -0.9979 -0.1476 0.0307 0.2677 0.3745 0.0532 -0.3962 -0.1983 -0.0063 20 FE1 3d1+ -0.0540 0.0337 -0.3068 -0.0601 -0.0943 0.2709 -0.0339 -0.0715 -0.1422 0.0024 21 FE1 3d1+ 0.0881 0.0447 0.6301 0.0958 0.2144 -0.6133 0.0375 0.1538 0.3241 -0.0559 22 FE1 3d1+ -0.1173 -0.4054 -0.7710 -0.2918 0.0343 -0.0605 0.2585 0.1055 0.0470 -0.3897 23 FE1 3d2+ -0.0342 0.1181 -0.4133 -0.2279 0.0794 -0.2244 0.0248 0.0655 0.1347 -0.1184 24 FE1 3d2+ 0.0811 -0.3083 0.8681 0.5154 -0.1771 0.5013 -0.0381 -0.1350 -0.3345 0.3434 25 FE1 3d2+ -0.2088 0.2506 -1.1667 -0.6230 0.0924 -0.2576 0.1323 0.0740 0.4507 -0.8737 26 FE1 4f0 -0.0038 -0.0016 -0.0003 0.0001 -0.0023 0.0009 0.0001 0.0064 -0.0004 0.0006 27 FE1 4f1+ -0.0011 0.0009 -0.0008 0.0015 0.0006 -0.0014 0.0003 0.0003 -0.0002 -0.0001 28 FE1 4f2+ -0.0003 0.0015 -0.0018 0.0010 -0.0008 0.0026 0.0016 -0.0007 -0.0015 0.0017 29 FE1 4f3+ 0.0004 -0.0003 0.0002 0.0000 0.0002 -0.0012 0.0003 -0.0029 0.0005 -0.0008 30 FE2 1s -0.0156 -0.0144 -0.0034 0.0007 -0.0065 0.0126 0.0006 0.0530 -0.0026 0.0053 31 FE2 1s -0.0349 -0.0260 -0.0088 0.0018 -0.0172 0.0367 0.0002 0.1562 -0.0007 0.0103 32 FE2 1s -0.0627 -0.0856 -0.0088 0.0006 -0.0064 0.0160 0.0077 0.0452 -0.0353 0.0312 33 FE2 1s 1.0518 0.7887 0.1233 -0.0094 -0.5561 -0.6151 -0.0290 -0.6343 0.2803 -0.1902 34 FE2 1s -2.7913 -3.5549 -0.4022 0.0066 0.8009 -0.0130 0.3905 -1.8751 -0.2411 -0.2974 35 FE2 1s 0.1082 0.0336 -0.0014 0.0098 0.0714 0.1944 -0.0450 0.2531 0.0674 -0.0412 36 FE2 2px -0.0011 0.0066 -0.0057 0.0039 -0.0001 0.0017 0.0065 0.0005 -0.0031 0.0057 37 FE2 2px -0.0081 0.0501 -0.0438 0.0300 -0.0006 0.0135 0.0504 0.0041 -0.0238 0.0438 38 FE2 2px 0.0064 -0.0367 0.0214 -0.0461 -0.0035 -0.0021 -0.0424 -0.0078 0.0285 -0.0308 39 FE2 2px -0.0851 0.0504 0.1255 0.4671 -0.0176 0.0743 -0.0509 -0.0544 0.1419 -0.0919 40 FE2 2px 0.1532 -0.2151 0.1651 -0.2982 0.0205 -0.0896 -0.1848 0.0720 -0.4778 0.0004 41 FE2 2pz -0.0093 -0.0048 -0.0004 0.0001 -0.0030 -0.0001 -0.0001 0.0017 0.0001 -0.0001 42 FE2 2pz -0.0707 -0.0368 -0.0034 0.0006 -0.0232 -0.0009 -0.0007 0.0130 0.0009 -0.0010 43 FE2 2pz 0.0455 0.0103 0.0007 0.0003 -0.0051 0.0140 0.0013 0.0687 -0.0098 0.0157 44 FE2 2pz 0.6606 0.3792 0.0585 -0.0129 0.0270 -0.5280 0.0261 -1.4310 0.1655 -0.2774 45 FE2 2pz -0.4102 -0.5116 -0.0546 0.0042 0.1804 0.1416 -0.0021 0.0371 0.1827 -0.1646 46 FE2 3d0 -0.1705 -0.0089 -0.0086 0.0077 -0.1446 0.0182 0.0007 0.2113 -0.0228 0.0348 47 FE2 3d0 0.3731 -0.0018 0.0163 -0.0187 0.3318 -0.0958 0.0063 -0.6590 0.0624 -0.1059 48 FE2 3d0 0.7417 1.2912 0.1390 -0.0001 -0.0877 -0.1293 -0.0531 -0.1698 -0.1079 0.1294 49 FE2 3d1+ 0.1534 -0.1892 0.0558 -0.3919 -0.0644 0.1287 -0.0055 -0.0548 0.0721 -0.0775 50 FE2 3d1+ -0.3241 0.3882 -0.0989 0.9499 0.1497 -0.3031 -0.0034 0.1388 -0.2128 0.1986 51 FE2 3d1+ 0.3280 -0.7031 -0.2755 -0.2985 -0.0299 0.0832 0.5822 0.0052 0.3007 -0.4437 52 FE2 3d2+ -0.2517 0.2900 0.2262 -0.2300 -0.0251 0.0325 -0.0976 -0.0275 0.0403 -0.0152 53 FE2 3d2+ 0.5888 -0.7417 -0.5212 0.5497 0.0661 -0.0864 0.2440 0.0785 -0.1467 0.0445 54 FE2 3d2+ -0.6976 1.4151 0.4937 -0.1363 -0.0502 0.0490 -0.8535 -0.1477 -0.0632 0.0597 55 FE2 4f0 0.0002 -0.0018 -0.0004 0.0004 -0.0019 0.0016 0.0005 0.0081 -0.0004 0.0009 56 FE2 4f1+ -0.0002 -0.0007 -0.0018 -0.0032 -0.0007 0.0017 0.0009 -0.0005 -0.0020 -0.0025 57 FE2 4f2+ 0.0007 -0.0018 0.0012 -0.0030 0.0003 -0.0016 -0.0030 0.0002 -0.0003 -0.0013 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0007 0.0002 0.0044 0.0004 0.0009 59 H1 1s 0.0148 -0.1268 -0.0981 0.3203 -0.8050 0.1087 -0.2701 -0.2827 0.6034 -0.4311 60 H1 1s 0.1015 -0.0644 0.3574 -0.8731 1.5415 -0.4180 0.5675 0.6084 -1.2952 0.9901 61 H23 1s 0.0686 0.1131 0.0676 -0.2654 -1.1519 -0.8881 0.3181 0.2207 -0.5515 0.4001 62 H23 1s -0.1805 0.1616 -0.3180 0.7830 1.9993 1.9371 -0.6311 -0.6334 1.0333 -0.8510 63 O1 1s -0.0057 -0.0146 -0.0312 0.1324 -0.0220 0.0576 -0.0076 -0.0305 0.0105 -0.0083 64 O1 1s 0.0955 -0.1030 0.0023 0.0598 -0.2166 -0.0169 -0.0471 -0.0892 0.2409 -0.0642 65 O1 2px -0.0298 0.0088 -0.0584 0.0197 0.2579 0.0200 0.0250 0.0908 -0.2738 0.1107 66 O1 2px -0.0489 -0.0184 -0.0806 0.3670 -0.2541 0.1678 0.0188 -0.1121 0.1103 -0.0117 67 O1 2px -0.1042 0.0739 -0.2562 0.8375 -0.9318 0.4644 -0.2920 -0.5212 0.8836 -0.5525 68 O1 2pz 0.0139 -0.0010 -0.0946 0.0802 0.0160 -0.0702 0.0534 0.1332 0.0252 0.1062 69 O1 2pz 0.1295 0.1300 0.0294 0.1543 0.1379 -0.2252 -0.0242 -0.1695 0.0276 -0.2163 70 O1 2pz -1.4867 -0.7982 0.4843 0.1224 0.1752 0.2338 -0.2534 -0.5338 -0.1692 0.5598 71 O1 3d0 -0.0001 -0.0183 0.0227 0.0077 0.0434 -0.0115 0.0205 0.0092 -0.0657 0.0494 72 O1 3d1+ 0.0183 0.0165 -0.0150 0.0510 0.0343 -0.0752 0.0150 -0.0112 0.0234 -0.0105 73 O1 3d2+ 0.0068 -0.0161 -0.0261 0.0632 -0.1113 0.0223 -0.0487 -0.0364 0.0718 -0.0586 74 O23 1s -0.0158 -0.0001 0.0318 -0.1299 0.0133 -0.0805 0.0072 0.0231 0.0046 -0.0052 75 O23 1s 0.1950 0.1806 0.0030 -0.0368 -0.3533 -0.2155 0.0627 0.0088 -0.2570 0.0599 76 O23 2px 0.1022 -0.0446 0.1368 0.0908 -0.1808 -0.1988 -0.0345 0.0259 -0.0242 -0.0090 77 O23 2px -0.0406 0.0051 -0.1855 0.0424 0.1181 0.2417 -0.0062 -0.0351 -0.1116 0.0873 78 O23 2px -0.5457 1.4192 -0.6647 0.2345 0.4799 0.7911 -0.4413 -0.3952 0.9319 -0.9467 79 O23 2py -0.1016 0.0882 -0.1491 -0.0062 -0.3505 -0.2210 0.0495 0.0235 -0.2224 0.0806 80 O23 2py 0.1923 -0.0047 0.0138 0.3845 0.2102 0.3946 0.0445 -0.0782 0.0308 0.0335 81 O23 2py 0.4171 -0.7618 0.1105 0.7592 0.9759 0.9807 -0.1376 -0.1826 0.4854 -0.0917 82 O23 2pz -0.0349 -0.0029 0.0857 -0.0819 -0.0796 0.1195 -0.0570 0.1800 -0.0963 0.0336 83 O23 2pz 0.3172 0.1861 0.0192 -0.1491 0.0393 0.1530 -0.0075 -0.5501 0.1459 -0.0727 84 O23 2pz -2.5912 -3.5708 -0.9793 -0.1420 0.6126 -0.1736 0.7139 -0.5786 -0.2242 -0.6088 85 O23 3d2- 0.0053 0.0409 -0.0164 -0.0524 -0.1336 -0.1125 0.0414 0.0374 -0.0664 0.0469 86 O23 3d1- -0.0384 0.0064 0.0245 0.0595 0.0063 -0.0376 0.0065 0.0740 0.0060 0.0183 87 O23 3d0 -0.0497 0.0227 -0.0201 -0.0084 0.0554 0.0450 -0.0221 -0.0459 0.0575 -0.0477 88 O23 3d1+ 0.0079 -0.0301 -0.0822 -0.0002 0.0042 -0.0241 0.0129 0.0477 0.0090 -0.0031 89 O23 3d2+ -0.0620 0.0457 -0.0731 0.0208 0.0802 0.0572 -0.0400 -0.0145 0.0184 -0.0322 90 N12 1s -0.0758 -0.0092 -0.0108 -0.0021 -0.0013 0.0121 -0.0013 0.0000 0.0035 -0.0077 91 N12 2px 0.2818 0.1023 0.1732 0.0774 0.0962 -0.2688 -0.2541 -0.0284 0.0792 -0.2051 92 N12 2px -0.3953 -0.1315 0.2143 0.0947 0.1081 0.1058 0.1310 -0.1179 -0.1288 0.3108 93 N12 2py 0.4838 0.1010 -0.0678 -0.0909 0.0381 -0.0938 0.2491 -0.1560 -0.0520 0.2012 94 N12 2py -0.8156 -0.3644 -0.4107 -0.1299 0.2202 0.0458 -0.0746 -0.1573 0.2401 -0.4682 95 N12 2pz 0.2806 0.0440 0.1134 0.0186 -0.0816 -0.0645 -0.1048 0.3101 0.0890 -0.0656 96 N12 2pz -0.4502 -0.0818 0.0333 0.0165 -0.0292 -0.1121 0.0107 -0.1518 0.0666 0.0803 97 N3 1s -0.0332 -0.0688 0.0030 0.0003 0.0077 -0.0183 0.0059 0.0123 -0.0004 0.0061 98 N3 2px -0.1520 -0.2590 -0.0946 -0.0208 -0.1049 0.2165 0.0850 0.0553 -0.2340 0.2233 99 N3 2px 0.3156 0.4224 -0.1033 -0.0768 -0.0128 -0.2834 -0.0449 0.1319 0.3446 -0.2883 100 N3 2pz 0.2376 0.4169 -0.0673 0.0345 -0.1789 0.3912 -0.0129 -0.0928 -0.1982 0.1097 101 N3 2pz -0.3605 -0.7487 -0.0880 -0.0929 0.1241 -0.4449 0.1391 0.1930 0.1193 -0.1078 102 N45 1s 0.0163 0.0516 -0.0081 0.0177 0.0030 0.0003 0.0023 -0.0041 0.0187 -0.0011 103 N45 2px -0.0148 -0.1785 -0.0081 -0.0614 0.0186 -0.0730 -0.7657 0.2601 -0.6540 -0.6185 104 N45 2px 0.3152 0.0349 -0.0683 -0.0548 -0.0191 0.1351 0.8480 -0.0526 0.6959 0.5661 105 N45 2py -0.1390 -0.1567 0.1808 -0.2216 -0.0768 0.2786 0.6166 0.3246 0.3136 -0.1669 106 N45 2py 0.0937 0.9939 0.1381 0.1191 0.0114 -0.0330 -0.7380 -0.0910 -0.1435 0.2111 107 N45 2pz 0.0291 0.2553 -0.0003 0.2217 0.0283 0.2472 0.3155 0.6254 0.1020 -0.5800 108 N45 2pz -0.1420 -0.0438 0.0701 -0.0938 0.0513 -0.2549 -0.3140 -0.6196 -0.3866 0.6734 109 N6 1s 0.0210 -0.0099 0.0125 -0.0174 0.0007 -0.0008 -0.0083 0.0015 -0.0097 -0.0023 110 N6 2px 0.1051 -0.0231 0.1801 -0.2255 -0.0208 -0.0034 0.2218 -0.1678 -0.2592 -0.3556 111 N6 2px -0.3240 0.0298 -0.0140 0.0767 -0.0286 0.0551 -0.1894 -0.0764 0.3634 0.3006 112 N6 2pz 0.0868 -0.0568 0.0118 -0.2182 0.0083 0.0859 -0.4636 0.2350 0.3043 0.3964 113 N6 2pz -0.0895 -0.0086 -0.0798 0.0892 0.0052 -0.0354 0.4791 -0.2928 -0.1453 -0.4073 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2773 1.2990 1.3223 1.3281 1.3861 1.4174 1.4452 1.4596 1.6369 2.1358 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0405 0.0054 0.0029 -0.0036 -0.0069 -0.0004 -0.0048 -0.0018 0.0230 0.0375 2 FE1 1s -0.1016 0.0099 -0.0068 0.0084 -0.0260 -0.0030 -0.0402 -0.0155 0.0143 0.1537 3 FE1 1s -0.1037 0.0307 0.0739 -0.0936 0.0222 0.0101 0.1391 0.0541 0.2935 -0.1513 4 FE1 1s 0.3028 -0.1368 -0.4247 0.5149 -0.0486 -0.0101 -0.7363 -0.2840 -1.9026 0.4921 5 FE1 1s 2.7735 -0.4280 -0.0524 0.2929 0.6448 0.0750 4.4485 1.7082 0.5736 3.4339 6 FE1 1s 0.2512 -0.0537 -0.1776 0.2053 0.0674 -0.0012 0.1750 0.0623 0.1123 0.3746 7 FE1 2px 0.0016 -0.0002 -0.0074 -0.0038 0.0082 0.0376 -0.0010 -0.0078 0.0009 0.0013 8 FE1 2px 0.0120 -0.0016 -0.0568 -0.0294 0.0623 0.2892 -0.0082 -0.0594 0.0072 0.0101 9 FE1 2px -0.0104 -0.0188 0.0712 0.0349 -0.0389 -0.2512 0.0225 0.0078 -0.0069 -0.0127 10 FE1 2px 0.0888 0.1287 -0.3464 -0.1390 -0.0542 0.6569 -0.4229 1.0132 0.0234 0.0411 11 FE1 2px -0.1146 0.4056 0.1806 0.1099 -0.2440 0.0987 0.0557 -0.2046 -0.0139 0.0035 12 FE1 2pz -0.0004 0.0000 0.0022 -0.0026 -0.0040 0.0010 0.0149 0.0046 0.0178 0.0162 13 FE1 2pz -0.0032 0.0001 0.0165 -0.0202 -0.0303 0.0078 0.1150 0.0354 0.1386 0.1281 14 FE1 2pz 0.0709 -0.0128 -0.0282 0.0355 0.0287 -0.0046 -0.0658 -0.0197 -0.2063 -0.1224 15 FE1 2pz -1.0677 0.2061 0.2520 -0.3493 -0.0095 0.0266 0.2675 0.1088 1.2270 -0.8276 16 FE1 2pz -0.5412 0.1551 0.4527 -0.5509 -0.1875 -0.0152 -0.8591 -0.3167 -0.2176 -1.1136 17 FE1 3d0 -0.2818 0.0496 0.0615 -0.0770 -0.0361 -0.0116 -0.2045 -0.0724 0.0878 -0.0335 18 FE1 3d0 0.7045 -0.1263 -0.1474 0.1893 0.0850 0.0265 0.5318 0.1890 -0.1816 0.1807 19 FE1 3d0 -0.6665 0.1856 0.5571 -0.6782 -0.2996 0.0210 -0.8074 -0.3191 -1.1096 0.0993 20 FE1 3d1+ 0.0129 0.2131 -0.1527 -0.0547 0.2408 0.0424 -0.0147 -0.0349 0.0041 0.0014 21 FE1 3d1+ -0.0306 -0.5324 0.4528 0.2123 -0.4823 -0.4391 0.0923 0.0039 -0.0132 -0.0080 22 FE1 3d1+ 0.1346 0.6537 0.1759 -0.0685 0.3755 -0.0492 0.1584 -0.6820 -0.0112 -0.0253 23 FE1 3d2+ 0.0366 -0.0447 0.0206 -0.0609 -0.1488 -0.0148 0.0240 -0.0402 -0.0034 -0.0002 24 FE1 3d2+ -0.0943 0.1497 -0.0799 0.1195 0.3106 0.2704 -0.1018 0.1665 0.0104 0.0029 25 FE1 3d2+ 0.3131 0.6349 0.4095 0.1799 -0.1441 -0.2976 -0.1176 0.3305 -0.0050 0.0015 26 FE1 4f0 0.0043 -0.0003 -0.0004 0.0002 0.0003 0.0010 0.0128 0.0043 0.0081 0.0089 27 FE1 4f1+ -0.0006 0.0004 0.0031 0.0038 -0.0032 -0.0122 -0.0003 0.0045 -0.0001 -0.0006 28 FE1 4f2+ -0.0002 -0.0002 0.0025 0.0029 0.0022 0.0128 -0.0038 0.0069 0.0005 0.0004 29 FE1 4f3+ -0.0045 0.0002 0.0001 -0.0008 0.0012 0.0008 0.0084 0.0031 0.0067 0.0050 30 FE2 1s 0.0360 -0.0077 -0.0124 0.0151 -0.0023 -0.0014 -0.0055 -0.0040 0.0341 0.1724 31 FE2 1s 0.0839 -0.0205 -0.0393 0.0466 -0.0025 -0.0012 0.0033 -0.0045 0.0702 0.6766 32 FE2 1s 0.1379 -0.0174 0.0014 0.0048 -0.0258 -0.0175 -0.1110 -0.0433 0.2007 -0.5240 33 FE2 1s -0.8271 0.0861 -0.1992 0.2043 0.2813 0.0863 0.6344 0.2784 -1.3527 -0.0043 34 FE2 1s -2.5825 0.4701 0.3696 -0.6542 -0.7188 -0.0862 -4.3975 -1.6961 -0.3965 -3.9471 35 FE2 1s -0.3019 0.0457 0.1033 -0.1242 -0.0446 -0.0001 -0.1905 -0.0662 0.0487 -0.2660 36 FE2 2px -0.0015 -0.0046 -0.0066 -0.0058 0.0054 0.0438 -0.0006 -0.0109 0.0014 -0.0059 37 FE2 2px -0.0119 -0.0359 -0.0515 -0.0449 0.0422 0.3416 -0.0045 -0.0855 0.0112 -0.0474 38 FE2 2px 0.0120 0.0457 0.0611 0.0571 -0.0416 -0.3254 -0.0155 0.1394 -0.0110 0.0596 39 FE2 2px 0.0677 -0.1669 -0.1189 -0.1494 0.1002 0.2767 0.4060 -1.2126 -0.0040 -0.0573 40 FE2 2px -0.1398 -0.0874 0.0614 0.0994 0.1364 0.1799 -0.0636 0.0838 0.0093 -0.0225 41 FE2 2pz -0.0005 0.0001 0.0004 -0.0007 0.0019 0.0019 0.0192 0.0073 -0.0241 -0.1210 42 FE2 2pz -0.0040 0.0005 0.0031 -0.0056 0.0150 0.0151 0.1505 0.0575 -0.1903 -0.9716 43 FE2 2pz 0.0868 -0.0141 -0.0156 0.0230 -0.0141 -0.0165 -0.1206 -0.0487 0.2765 1.2263 44 FE2 2pz -1.2988 0.2185 0.1083 -0.2026 0.1241 0.0725 0.1846 0.1013 -0.9826 -1.5858 45 FE2 2pz -1.1065 0.1356 -0.0127 -0.0400 -0.1025 -0.0032 -0.9157 -0.3387 0.0011 -0.9981 46 FE2 3d0 0.2077 -0.0312 -0.0196 0.0272 0.0120 0.0061 0.1645 0.0559 0.0586 0.0156 47 FE2 3d0 -0.6457 0.1013 0.0662 -0.0919 -0.0348 -0.0154 -0.4821 -0.1643 -0.1245 -0.0839 48 FE2 3d0 1.1480 -0.1370 0.0544 0.0005 0.1390 -0.0214 0.8100 0.3122 -0.8023 -0.0855 49 FE2 3d1+ 0.0332 0.0275 0.0470 0.0485 0.0132 -0.0439 -0.0038 0.0172 -0.0009 0.0011 50 FE2 3d1+ -0.0897 -0.1359 -0.1940 -0.1955 -0.0052 0.3520 0.0670 -0.2653 0.0067 -0.0035 51 FE2 3d1+ 0.1133 0.3344 0.0096 -0.1827 0.1970 -0.1164 0.1606 -0.6841 -0.0183 -0.0317 52 FE2 3d2+ 0.0240 -0.0347 -0.0369 -0.0119 -0.0610 -0.0130 -0.0021 0.0451 -0.0005 0.0047 53 FE2 3d2+ -0.0784 0.0653 0.0773 -0.0020 0.2072 0.1918 0.0336 -0.2695 0.0022 -0.0138 54 FE2 3d2+ 0.0085 -0.5788 0.2259 0.4323 -0.3430 -0.4283 0.2095 -0.0608 0.0112 0.0003 55 FE2 4f0 0.0064 -0.0008 -0.0004 0.0005 0.0017 0.0012 0.0155 0.0055 -0.0099 -0.0014 56 FE2 4f1+ -0.0002 0.0025 0.0031 0.0033 0.0017 -0.0141 -0.0006 0.0045 -0.0003 -0.0003 57 FE2 4f2+ 0.0007 0.0016 -0.0041 -0.0033 -0.0036 -0.0103 -0.0041 0.0147 -0.0002 0.0011 58 FE2 4f3+ 0.0031 -0.0006 -0.0017 0.0022 -0.0010 -0.0011 -0.0101 -0.0038 0.0079 0.0104 59 H1 1s 0.1062 -0.1995 0.0578 0.1099 -0.1714 -0.2531 0.0052 0.0825 0.2939 -0.0416 60 H1 1s -0.2567 0.4619 0.3639 -0.1310 0.3112 -0.6929 0.0202 0.0817 1.0345 -0.1291 61 H23 1s -0.3999 0.2421 -0.1242 -0.0460 0.2050 0.2460 -0.0473 -0.0996 0.5936 -0.0738 62 H23 1s 1.0092 -0.5027 0.0959 -0.3744 -0.6105 0.6184 0.1463 -0.0587 2.0975 -0.2117 63 O1 1s -0.0027 0.0072 -0.1157 -0.0608 0.0471 0.0679 -0.0435 -0.0109 -0.2920 0.2680 64 O1 1s 0.0490 -0.1291 0.0077 -0.0719 -0.0388 0.1891 -0.0487 -0.0483 -0.2044 0.4926 65 O1 2px -0.0213 0.1743 0.1125 0.0449 0.0902 -0.7143 0.0205 0.1542 0.5181 -0.0694 66 O1 2px -0.0188 -0.0971 -0.4942 -0.1959 0.0987 1.5682 -0.0647 -0.3552 -1.6053 0.1084 67 O1 2px 0.3079 -0.3442 -0.2578 -0.1073 -0.0953 0.1283 -0.0078 0.0236 -0.7853 0.0490 68 O1 2pz 0.2207 0.0773 -0.0987 0.0989 -0.2254 0.1142 -0.7485 0.5515 0.0092 -0.0439 69 O1 2pz -0.5183 -0.2890 0.2965 -0.2416 0.2514 -0.2294 1.3511 -1.1295 -0.0153 0.0155 70 O1 2pz -0.4920 -0.0726 -0.2199 0.2037 -0.4991 0.0794 -1.5139 -0.0709 -0.1204 -0.4682 71 O1 3d0 -0.0223 0.0272 0.0121 -0.0046 0.0332 0.0559 -0.0154 -0.0206 -0.0071 0.2707 72 O1 3d1+ -0.0366 -0.0301 0.0288 -0.0131 -0.0269 -0.0189 0.0849 -0.0991 0.0018 0.1385 73 O1 3d2+ 0.0173 -0.0118 0.0170 0.0265 -0.0061 -0.0743 0.0027 0.0194 0.0561 0.1282 74 O23 1s -0.0385 -0.0044 0.0870 0.0966 -0.0128 -0.0555 -0.0534 -0.0187 -0.5730 0.5241 75 O23 1s -0.0999 0.1558 0.0416 0.0188 0.0646 -0.1811 -0.0916 0.0001 -0.3849 0.9403 76 O23 2px -0.0652 0.0864 -0.8578 -0.6533 -0.0682 -0.6372 -0.0044 0.0650 -0.5388 0.0599 77 O23 2px 0.0690 0.0002 1.2616 0.9117 0.1890 1.0668 0.0012 -0.1239 1.6489 -0.0874 78 O23 2px 0.5592 -0.3500 -0.3870 -0.1240 -0.5166 -0.8278 0.1293 0.2566 0.7859 -0.0014 79 O23 2py -0.1921 0.1617 0.5030 0.5673 0.2550 -0.4309 -0.0602 0.1308 -0.9122 0.1022 80 O23 2py 0.2292 -0.0971 -1.0066 -1.0891 -0.2497 1.1055 0.0871 -0.3315 2.8233 -0.1482 81 O23 2py 0.2172 -0.2354 -0.0665 -0.0604 0.0787 0.5742 0.0021 -0.1066 1.3725 -0.0495 82 O23 2pz 0.3815 -0.2079 -0.0930 0.1952 0.0687 -0.2705 -0.7063 -1.0904 0.0071 -0.0940 83 O23 2pz -0.8515 0.5715 0.1463 -0.3914 0.0075 0.4984 1.1181 2.0575 0.0015 0.0800 84 O23 2pz -0.8689 0.2804 0.0725 -0.1976 -0.2054 -0.2012 -2.8055 -1.6266 -0.2755 -0.9046 85 O23 3d2- -0.0413 0.0287 -0.0732 -0.0577 0.0092 0.0645 -0.0017 -0.0280 0.0963 0.1988 86 O23 3d1- 0.0527 -0.0526 0.0147 0.0187 -0.0374 -0.0301 -0.0224 -0.1415 -0.0123 -0.2252 87 O23 3d0 0.0225 -0.0230 0.0086 -0.0195 -0.0398 -0.0571 -0.0182 0.0078 -0.0193 0.5008 88 O23 3d1+ 0.0351 -0.0082 0.0018 -0.0039 -0.0373 -0.0155 -0.0247 -0.0409 -0.0074 -0.1028 89 O23 3d2+ 0.0269 0.0163 -0.0740 -0.0648 -0.0034 -0.0352 0.0036 -0.0068 -0.0548 -0.1259 90 N12 1s 0.0054 -0.0114 -0.0032 0.0191 0.0123 -0.0098 -0.0002 0.0091 -0.0120 0.0002 91 N12 2px 0.1475 0.9673 -0.2022 0.4038 -0.4632 0.0958 0.1418 -0.2370 0.0630 -0.0060 92 N12 2px -0.3617 -1.1359 0.1025 -0.4627 0.4424 -0.1828 -0.1470 0.0204 -0.1916 -0.0342 93 N12 2py -0.1553 -0.6527 -0.3654 0.3065 -0.0877 -0.0567 0.0281 0.0795 0.1205 -0.0054 94 N12 2py -0.0473 0.6427 0.5397 -0.2172 -0.0246 0.0018 -0.2640 0.0858 -0.3473 -0.0718 95 N12 2pz 0.0706 0.1308 0.7035 -0.8661 0.0761 0.0178 -0.2135 -0.0290 -0.0340 -0.0071 96 N12 2pz 0.1355 -0.3929 -0.9972 1.0650 -0.1211 -0.0558 -0.0048 0.1673 0.2950 -0.0740 97 N3 1s -0.0001 0.0082 -0.0135 -0.0019 -0.0022 0.0116 0.0027 -0.0074 -0.0049 0.0000 98 N3 2px -0.1236 -0.0272 0.1008 -0.0919 -0.7242 -0.0072 0.1020 -0.0870 -0.0988 0.0055 99 N3 2px 0.2867 -0.1466 0.0326 0.1555 0.5302 -0.1140 -0.0139 0.2212 0.2188 0.0381 100 N3 2pz -0.0544 -0.0046 0.1102 -0.0410 -0.2350 -0.0396 -0.0051 -0.0291 -0.0096 -0.0002 101 N3 2pz 0.1204 0.1651 -0.1953 0.2802 0.3446 0.0377 -0.0197 -0.1979 0.1398 -0.0509 102 N45 1s -0.0109 0.0018 0.0083 0.0096 -0.0008 -0.0124 0.0043 -0.0005 -0.0107 0.0036 103 N45 2px -0.2411 -0.3073 -0.0626 0.0635 -0.0563 0.1284 -0.0637 0.1058 0.0636 0.0617 104 N45 2px 0.4377 0.5187 -0.0528 -0.1572 0.1307 -0.1400 0.0702 0.0941 -0.1613 0.1099 105 N45 2py -0.2519 0.1789 -0.1013 0.0018 0.0100 -0.0222 -0.0251 -0.0431 0.0991 0.1065 106 N45 2py 0.5710 -0.4198 0.2099 0.2444 -0.0694 -0.1457 0.3059 0.0106 -0.2480 0.1800 107 N45 2pz -0.6540 0.0365 -0.0931 0.1512 -0.0210 -0.0105 -0.1285 -0.0226 0.0125 -0.0829 108 N45 2pz 1.0257 -0.1491 0.1493 -0.0630 -0.0224 0.0394 -0.0764 0.1424 -0.2332 0.0564 109 N6 1s -0.0109 -0.0009 -0.0090 -0.0067 0.0035 0.0122 -0.0021 0.0022 -0.0044 0.0013 110 N6 2px 0.1827 -0.0216 -0.0180 -0.0712 -0.0260 0.0364 -0.0106 0.0310 -0.0598 -0.0664 111 N6 2px -0.2931 0.0168 0.1045 0.1246 -0.0451 -0.1642 -0.0515 -0.0801 0.1447 -0.0934 112 N6 2pz -0.3535 0.0163 -0.0828 0.0432 0.0527 0.0159 -0.0458 -0.0240 0.0097 -0.0427 113 N6 2pz 0.6330 0.0145 0.0436 -0.1271 -0.0614 -0.1024 0.0272 -0.1921 -0.1313 0.0216 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2111 2.2433 2.2476 2.3181 2.4453 2.4749 2.4965 2.5644 2.6755 2.7033 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0042 -0.0341 -0.1091 -0.0050 -0.0092 -0.2073 0.0722 -0.0080 -0.0013 -0.0418 2 FE1 1s 0.0155 -0.1197 -0.3858 -0.0189 -0.0364 -0.8208 0.2928 -0.0324 -0.0027 -0.1312 3 FE1 1s -0.0099 0.0459 0.1586 0.0125 0.0288 0.6473 -0.2340 0.0286 -0.0085 -0.0495 4 FE1 1s -0.0169 0.3500 0.9912 0.0055 -0.0216 -0.5304 0.3507 -0.0347 0.0540 0.6901 5 FE1 1s 0.1384 1.2424 3.6627 0.0894 -0.0074 0.4726 -1.3388 0.0627 -0.1437 -1.1293 6 FE1 1s 0.0100 0.1220 0.3534 0.0070 -0.0012 -0.0004 -0.1303 0.0021 -0.0055 -0.0063 7 FE1 2px -0.0441 0.0106 -0.0033 -0.0834 -0.0325 0.0041 -0.0005 -0.0890 0.0350 -0.0133 8 FE1 2px -0.3500 0.0837 -0.0258 -0.6648 -0.2607 0.0332 -0.0036 -0.7173 0.2841 -0.1081 9 FE1 2px 0.4333 -0.0957 0.0290 0.8158 0.3472 -0.0443 0.0035 0.9466 -0.3353 0.1278 10 FE1 2px -1.0070 -0.1345 0.0371 -0.6734 -0.8658 0.0748 0.0032 -1.1441 0.2402 0.0042 11 FE1 2px -0.2907 -0.0320 0.0081 -0.2034 -0.1677 0.0177 -0.0040 -0.2864 0.1388 -0.0043 12 FE1 2pz 0.0035 -0.0324 -0.0981 -0.0031 -0.0016 -0.0308 0.0638 -0.0004 0.0062 0.0880 13 FE1 2pz 0.0277 -0.2571 -0.7784 -0.0247 -0.0128 -0.2473 0.5133 -0.0033 0.0504 0.7127 14 FE1 2pz -0.0322 0.3218 0.9751 0.0311 0.0173 0.3471 -0.6283 0.0056 -0.0614 -0.8622 15 FE1 2pz 0.0171 -0.6446 -1.9148 -0.0469 -0.0261 -0.6629 0.8808 -0.0084 0.0214 0.0986 16 FE1 2pz -0.0335 -0.3748 -1.0936 -0.0238 0.0015 -0.1254 0.4582 -0.0114 0.0269 0.1469 17 FE1 3d0 -0.0023 0.0009 0.0012 0.0001 -0.0006 -0.0243 0.0066 -0.0009 0.0054 0.0647 18 FE1 3d0 0.0091 0.0245 0.0734 0.0018 0.0004 0.0397 -0.0739 0.0023 -0.0141 -0.1345 19 FE1 3d0 -0.0255 0.1474 0.4328 0.0072 0.0163 0.2330 -0.2297 -0.0116 0.0153 0.0357 20 FE1 3d1+ -0.0551 0.0376 -0.0137 0.0121 -0.0396 0.0052 0.0011 -0.0632 -0.0495 0.0135 21 FE1 3d1+ 0.2508 -0.0449 0.0201 -0.0068 0.1795 -0.0164 -0.0039 0.1564 0.1152 -0.0667 22 FE1 3d1+ 0.2807 0.2261 -0.0777 0.0763 0.4067 -0.0271 -0.0056 0.5579 -0.2383 0.0166 23 FE1 3d2+ 0.0245 0.0062 -0.0046 0.1006 -0.0084 -0.0002 -0.0002 -0.0167 0.0326 -0.0132 24 FE1 3d2+ -0.1154 -0.0526 0.0245 -0.2697 -0.0304 0.0036 0.0013 0.0269 -0.0870 0.0561 25 FE1 3d2+ -0.1778 -0.1128 0.0377 -0.3842 0.0118 0.0133 -0.0032 -0.2749 0.0541 -0.0296 26 FE1 4f0 0.0006 -0.0014 -0.0051 -0.0002 -0.0006 -0.0111 -0.0072 -0.0005 -0.0015 -0.0216 27 FE1 4f1+ 0.0107 0.0049 -0.0018 -0.0015 0.0083 -0.0005 0.0000 0.0027 0.0005 -0.0017 28 FE1 4f2+ -0.0109 -0.0093 0.0032 -0.0167 -0.0061 0.0005 0.0004 -0.0065 -0.0060 0.0048 29 FE1 4f3+ 0.0005 -0.0048 -0.0150 -0.0003 -0.0006 -0.0145 -0.0025 -0.0004 -0.0014 -0.0213 30 FE2 1s 0.0056 0.0286 0.0714 -0.0014 -0.0004 -0.0560 0.2884 0.0009 0.0080 -0.0112 31 FE2 1s 0.0227 0.1109 0.2752 -0.0063 -0.0025 -0.2544 1.1792 0.0026 0.0357 -0.0186 32 FE2 1s -0.0209 -0.0769 -0.1859 0.0071 0.0053 0.3008 -1.0260 0.0008 -0.0423 -0.1044 33 FE2 1s 0.0265 -0.1245 -0.3996 -0.0227 -0.0435 -1.1886 0.7658 -0.0311 0.0559 0.4745 34 FE2 1s -0.1538 -1.2787 -3.7038 -0.0727 0.0487 0.4907 0.7213 -0.0313 0.0993 0.6343 35 FE2 1s -0.0060 -0.1364 -0.4030 -0.0098 -0.0025 -0.0464 0.1285 -0.0037 0.0133 0.1326 36 FE2 2px 0.1221 0.0161 -0.0017 -0.0228 0.0768 -0.0012 0.0005 -0.0444 -0.0254 0.0010 37 FE2 2px 0.9849 0.1296 -0.0133 -0.1845 0.6255 -0.0093 0.0040 -0.3647 -0.2098 0.0083 38 FE2 2px -1.2411 -0.1546 0.0142 0.2217 -0.8261 0.0147 -0.0037 0.4336 0.1975 -0.0019 39 FE2 2px 1.3044 -0.0074 0.0324 0.2071 1.0773 -0.0582 -0.0110 0.3387 0.5484 -0.0376 40 FE2 2px 0.3968 -0.0157 0.0138 0.0632 0.2582 -0.0116 -0.0030 0.0285 0.1357 0.0012 41 FE2 2pz -0.0042 -0.0161 -0.0424 0.0001 0.0025 0.0613 0.0571 0.0022 -0.0008 -0.0312 42 FE2 2pz -0.0335 -0.1297 -0.3421 0.0005 0.0204 0.5011 0.4668 0.0184 -0.0064 -0.2564 43 FE2 2pz 0.0410 0.1754 0.4645 0.0001 -0.0257 -0.6204 -0.5501 -0.0223 0.0069 0.3102 44 FE2 2pz -0.0189 -0.5413 -1.5285 -0.0263 0.0069 0.0582 0.3783 0.0032 0.0408 0.3424 45 FE2 2pz -0.0311 -0.4182 -1.2226 -0.0269 0.0039 0.0555 0.2843 -0.0092 0.0378 0.3554 46 FE2 3d0 0.0008 0.0100 0.0289 0.0007 -0.0010 -0.0142 -0.0103 -0.0002 0.0024 0.0445 47 FE2 3d0 -0.0029 -0.0569 -0.1671 -0.0049 0.0002 0.0008 0.0475 -0.0010 -0.0009 -0.0475 48 FE2 3d0 0.0512 -0.1430 -0.3757 -0.0010 0.0084 0.0064 0.2478 0.0204 0.0065 0.1048 49 FE2 3d1+ -0.0142 -0.0263 0.0098 -0.0408 -0.0332 0.0043 0.0028 -0.0675 -0.0999 0.0126 50 FE2 3d1+ 0.0474 0.0260 -0.0115 0.1647 0.0642 -0.0171 -0.0110 0.3364 0.4576 -0.0387 51 FE2 3d1+ 0.3757 -0.1276 0.0415 0.1059 0.6550 -0.0247 -0.0069 0.0151 0.1941 0.0006 52 FE2 3d2+ -0.0526 0.0077 -0.0042 0.0256 0.0513 0.0001 0.0024 -0.0555 -0.0648 0.0056 53 FE2 3d2+ 0.1302 -0.0498 0.0193 -0.0408 -0.1339 -0.0037 -0.0086 0.2341 0.2996 -0.0201 54 FE2 3d2+ 0.5213 -0.1035 0.0616 -0.0783 0.0802 -0.0053 0.0072 -0.1014 0.0307 -0.0250 55 FE2 4f0 0.0000 0.0022 0.0074 0.0003 -0.0003 -0.0039 -0.0234 -0.0004 0.0001 0.0071 56 FE2 4f1+ -0.0037 0.0060 -0.0022 -0.0081 -0.0046 0.0010 0.0005 -0.0165 -0.0214 0.0007 57 FE2 4f2+ -0.0126 0.0103 -0.0036 -0.0002 0.0025 0.0006 0.0005 -0.0206 -0.0369 0.0030 58 FE2 4f3+ 0.0002 0.0009 0.0020 0.0000 0.0004 0.0048 0.0211 0.0005 -0.0005 -0.0110 59 H1 1s 0.0904 0.0237 0.0242 -0.1179 0.0283 -0.1216 0.1490 -0.0277 -0.4518 -0.4275 60 H1 1s 0.2321 -0.2256 0.0475 -0.2762 0.1482 0.2625 -0.2399 -0.3823 0.3696 0.1095 61 H23 1s -0.1042 0.0103 0.0475 0.1171 -0.0397 -0.2394 0.2842 0.0261 0.3715 -0.7068 62 H23 1s -0.2516 0.1755 -0.1610 0.2897 -0.1298 0.5086 -0.4689 0.4065 -0.3614 0.2529 63 O1 1s -0.1762 0.6685 -0.3798 0.3110 -0.0893 -0.3400 0.4645 0.3256 -0.6327 -0.4112 64 O1 1s -0.3993 0.9782 -0.6136 0.6675 -0.2541 -0.6669 0.7549 0.8776 -1.1411 -0.6019 65 O1 2px 0.1324 0.0668 -0.0088 -0.1471 0.0750 0.0007 0.0780 -0.1781 -0.0979 -0.1927 66 O1 2px -0.3504 -0.0742 0.0453 0.3552 -0.1878 0.1217 -0.2469 0.3836 0.4919 0.6669 67 O1 2px -0.2291 0.2180 0.0335 0.2876 -0.1678 -0.3342 0.3225 0.4730 -0.4787 -0.1002 68 O1 2pz -0.0178 -0.0114 -0.0087 -0.0236 -0.0222 0.0672 0.0895 -0.0772 -0.1050 0.0596 69 O1 2pz 0.3054 -0.0023 -0.0778 0.1713 0.2380 -0.1704 -0.1392 0.3696 0.3653 -0.1568 70 O1 2pz 0.6526 -0.0876 -0.2273 0.2614 0.2808 0.0562 -0.0155 0.2041 0.0081 0.0996 71 O1 3d0 -0.1196 -0.4856 -0.1068 0.3782 0.1585 0.2550 -0.0179 -0.1559 -0.3878 -0.3631 72 O1 3d1+ -0.2455 0.1122 0.2688 -0.1870 -0.0071 0.2950 0.3385 -0.3385 -0.5183 0.2227 73 O1 3d2+ -0.0198 -0.3347 -0.0417 0.1709 0.1441 0.2844 -0.1519 -0.3004 0.3935 0.2512 74 O23 1s 0.2207 -0.7645 0.0051 -0.3414 0.0611 -0.6777 0.9157 -0.3438 0.5725 -0.8704 75 O23 1s 0.4778 -1.1503 -0.0698 -0.7210 0.1945 -1.3046 1.4854 -0.9156 1.0466 -1.3433 76 O23 2px 0.0711 0.0090 -0.0094 -0.0134 0.0830 0.0053 -0.0755 -0.1839 0.0290 0.1566 77 O23 2px -0.1814 0.0434 -0.0537 0.0237 -0.2215 -0.1312 0.2357 0.4928 -0.0427 -0.5429 78 O23 2px -0.1004 -0.0879 -0.0968 0.1372 -0.1487 0.3162 -0.3036 0.4350 -0.5391 0.1032 79 O23 2py 0.1290 0.0603 -0.0266 -0.1648 0.0402 0.0080 -0.1313 -0.1050 -0.0926 0.2816 80 O23 2py -0.3365 -0.1246 -0.0367 0.3956 -0.1103 -0.2232 0.4099 0.1664 0.4521 -0.9682 81 O23 2py -0.2162 0.1609 -0.2813 0.2609 -0.0822 0.5590 -0.5482 0.3284 -0.2435 0.2212 82 O23 2pz 0.0126 -0.0029 -0.0289 0.0239 0.0322 0.1202 0.1709 0.0853 0.1175 0.0578 83 O23 2pz -0.2947 -0.0667 -0.1339 -0.1783 -0.2624 -0.2613 -0.2476 -0.3866 -0.3867 -0.1026 84 O23 2pz -0.7778 -0.1610 -0.5252 -0.2816 -0.2449 0.1857 -0.0501 -0.2473 0.0527 0.1774 85 O23 3d2- 0.1658 -0.2288 -0.1656 -0.5115 -0.2605 0.4846 -0.2651 0.5772 -0.4611 0.3882 86 O23 3d1- 0.0965 -0.1516 -0.4733 0.0392 -0.6104 -0.4348 -0.5501 -0.5296 -0.5380 -0.1201 87 O23 3d0 0.1756 0.2481 -0.5841 -0.3938 -0.1286 0.5360 -0.0668 0.1860 0.3174 -0.6299 88 O23 3d1+ -0.6435 -0.0775 -0.2896 -0.4744 0.9767 -0.3129 -0.3318 0.1694 -0.1841 -0.0818 89 O23 3d2+ 0.1905 -0.7767 0.4337 -0.5340 -0.2173 -0.2917 0.1566 0.3620 -0.1170 -0.1971 90 N12 1s 0.0013 0.0002 -0.0017 0.0005 -0.0006 -0.0061 0.0069 -0.0010 0.0016 0.0115 91 N12 2px 0.0343 0.0029 -0.0607 -0.0161 0.0094 -0.0267 0.0298 -0.0081 0.0193 0.0273 92 N12 2px -0.0087 -0.0324 -0.0343 0.2723 -0.0389 -0.0490 0.0513 0.1257 -0.0175 0.0263 93 N12 2py -0.0169 -0.0307 -0.0954 -0.0172 -0.0318 -0.0442 0.0528 -0.0406 0.0224 0.0498 94 N12 2py -0.0031 -0.0349 -0.0532 -0.1628 0.0646 -0.0717 0.0824 -0.0525 0.0273 0.0323 95 N12 2pz 0.0007 0.0021 -0.0580 -0.0245 -0.0192 -0.0312 0.0531 -0.0266 0.0208 0.0431 96 N12 2pz -0.0435 -0.0793 0.0282 0.0360 -0.0767 0.0244 -0.0595 -0.1206 0.0498 0.0696 97 N3 1s -0.0011 -0.0007 -0.0010 -0.0007 0.0006 -0.0032 0.0033 0.0016 -0.0007 0.0068 98 N3 2px -0.0017 0.0310 0.0580 -0.0206 -0.0208 0.0302 -0.0329 -0.0436 0.0264 -0.0445 99 N3 2px 0.0044 -0.0145 0.0391 0.0020 0.0384 0.0392 -0.0486 0.0319 -0.0028 -0.0290 100 N3 2pz 0.0021 -0.0278 -0.0200 0.0203 0.0159 -0.0188 0.0273 0.0235 -0.0133 0.0290 101 N3 2pz 0.0359 0.0779 -0.0261 -0.0339 0.0769 0.0055 -0.0336 0.1232 -0.0487 0.0430 102 N45 1s -0.0002 0.0023 0.0025 -0.0012 0.0002 -0.0085 0.0001 -0.0022 -0.0024 0.0049 103 N45 2px 0.0117 0.0301 0.0308 -0.0300 -0.0005 -0.0223 -0.0121 -0.0342 -0.0121 0.0109 104 N45 2px -0.2344 0.0056 0.0440 0.1381 0.0302 -0.0523 0.0589 0.0529 -0.1199 0.0197 105 N45 2py 0.0434 0.0310 0.0596 -0.0014 0.0514 -0.0427 -0.0207 -0.0223 -0.0236 0.0200 106 N45 2py 0.1673 0.0133 0.1081 -0.0753 -0.0560 -0.0843 0.1027 -0.0567 0.0019 -0.0110 107 N45 2pz -0.0403 -0.0368 -0.0374 0.0154 -0.0279 0.0474 0.0074 0.0202 0.0209 -0.0121 108 N45 2pz -0.0110 0.0341 -0.0678 -0.0355 -0.1405 -0.0108 0.0655 0.0183 -0.0477 -0.0478 109 N6 1s 0.0010 -0.0009 0.0018 0.0009 -0.0012 -0.0042 -0.0003 0.0016 0.0027 0.0022 110 N6 2px 0.0406 0.0018 -0.0399 -0.0161 0.0478 0.0241 0.0125 -0.0328 -0.0282 -0.0074 111 N6 2px -0.0041 -0.0380 -0.0419 0.0000 -0.0302 0.0502 -0.0536 -0.0285 -0.0567 0.0029 112 N6 2pz 0.0329 0.0142 -0.0266 -0.0164 0.0281 0.0232 0.0045 -0.0192 -0.0222 -0.0031 113 N6 2pz 0.0398 -0.0678 -0.0101 0.0385 0.1545 -0.0132 0.0310 -0.0087 0.0448 -0.0266 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7246 2.8664 3.0758 3.2842 3.5308 4.9612 4.9651 5.0077 5.0152 5.2259 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0089 -0.2775 -0.0041 0.4744 0.4081 -0.0241 -0.0020 0.0170 0.0269 0.0154 2 FE1 1s -0.0305 -1.1443 -0.0179 2.1072 1.8866 -0.1180 -0.0097 0.0855 0.1351 0.0764 3 FE1 1s 0.0032 1.0342 0.0189 -2.3596 -2.3479 0.1588 0.0135 -0.1227 -0.1935 -0.1051 4 FE1 1s 0.0924 -0.2499 -0.0124 3.2239 3.1878 -0.3487 -0.0253 0.1884 0.2991 0.1642 5 FE1 1s -0.1157 -0.1503 0.0246 -1.4799 -0.9897 -0.1968 -0.0012 0.0581 0.0947 0.3079 6 FE1 1s 0.0005 -0.0064 0.0015 0.1918 0.0117 -0.0351 -0.0009 0.0055 0.0089 0.0402 7 FE1 2px 0.0771 -0.0001 0.0258 -0.0002 0.0000 0.0000 -0.0014 0.0027 -0.0018 -0.0001 8 FE1 2px 0.6270 -0.0010 0.2140 -0.0015 0.0002 0.0001 -0.0129 0.0245 -0.0161 -0.0006 9 FE1 2px -0.7410 -0.0002 -0.1859 0.0021 0.0001 -0.0001 0.0190 -0.0369 0.0242 0.0012 10 FE1 2px -0.1803 0.0185 -0.8131 -0.0021 -0.0064 -0.0011 0.0032 0.0385 -0.0244 0.0035 11 FE1 2px -0.0283 0.0055 -0.1142 0.0020 0.0056 -0.0002 -0.0125 -0.0052 0.0041 0.0025 12 FE1 2pz 0.0120 0.0551 0.0003 -0.0132 -0.0038 0.0013 0.0001 -0.0007 -0.0011 -0.0007 13 FE1 2pz 0.0975 0.4509 0.0029 -0.1094 -0.0314 0.0112 0.0007 -0.0066 -0.0104 -0.0086 14 FE1 2pz -0.1173 -0.5341 -0.0038 0.2278 0.1853 -0.0280 -0.0021 0.0213 0.0332 0.0254 15 FE1 2pz 0.0040 -0.1541 -0.0023 -2.2204 -1.7827 0.2854 0.0173 -0.1284 -0.2061 -0.2218 16 FE1 2pz 0.0128 0.0545 -0.0051 -0.0389 0.0263 0.0767 0.0015 -0.0211 -0.0349 -0.1178 17 FE1 3d0 0.0079 -0.0430 -0.0004 -0.0619 -0.0520 0.0179 0.0012 -0.0093 -0.0150 -0.0082 18 FE1 3d0 -0.0156 0.1758 0.0033 0.3339 0.1191 -0.0658 -0.0035 0.0228 0.0376 0.0350 19 FE1 3d0 0.0014 -0.2092 -0.0072 1.0367 0.7038 -0.0593 -0.0074 0.0675 0.1053 0.0884 20 FE1 3d1+ -0.0745 0.0020 -0.1203 -0.0004 -0.0009 0.0001 -0.0019 -0.0025 0.0014 0.0005 21 FE1 3d1+ 0.4235 -0.0091 0.5741 -0.0005 0.0028 -0.0002 -0.0072 0.0311 -0.0197 -0.0029 22 FE1 3d1+ 0.0231 -0.0053 0.2579 0.0061 0.0052 -0.0009 0.0057 -0.0255 0.0152 -0.0023 23 FE1 3d2+ 0.0780 -0.0003 0.0342 -0.0001 -0.0003 0.0000 -0.0004 0.0011 -0.0008 0.0003 24 FE1 3d2+ -0.3574 0.0036 -0.2401 0.0001 0.0005 0.0001 0.0059 -0.0166 0.0111 -0.0004 25 FE1 3d2+ 0.1760 0.0061 -0.2674 0.0041 -0.0031 -0.0007 -0.0040 0.0259 -0.0188 0.0013 26 FE1 4f0 -0.0031 -0.0048 0.0006 0.0299 -0.0766 -0.0168 0.0025 -0.0550 -0.0849 -0.6895 27 FE1 4f1+ 0.0156 -0.0004 0.0385 0.0004 0.0011 -0.0002 -0.0139 0.0620 -0.0415 0.1488 28 FE1 4f2+ -0.0306 0.0007 -0.0579 0.0002 -0.0002 0.0003 0.0116 -0.0577 0.0388 0.0765 29 FE1 4f3+ -0.0032 -0.0116 0.0004 -0.0167 -0.0799 0.0252 0.0036 -0.0532 -0.0854 0.6993 30 FE2 1s -0.0019 -0.3641 -0.0071 -0.4705 0.2088 0.0162 -0.0002 0.0166 0.0249 -0.0193 31 FE2 1s -0.0041 -1.5791 -0.0318 -2.1602 0.9914 0.0808 -0.0013 0.0859 0.1293 -0.0960 32 FE2 1s -0.0122 1.6495 0.0359 2.6053 -1.2923 -0.1115 0.0028 -0.1305 -0.1968 0.1307 33 FE2 1s 0.0578 -1.4380 -0.0387 -3.8371 1.4088 0.1772 -0.0038 0.1917 0.2879 -0.2834 34 FE2 1s 0.0563 0.7794 -0.0145 1.4667 0.2831 0.2476 0.0039 -0.0862 -0.1401 -0.2712 35 FE2 1s 0.0157 -0.0215 -0.0012 -0.1758 -0.0253 0.0387 0.0016 -0.0119 -0.0188 -0.0363 36 FE2 2px 0.0057 -0.0002 0.0105 0.0001 0.0000 -0.0002 0.0001 0.0000 0.0002 -0.0002 37 FE2 2px 0.0464 -0.0017 0.0890 0.0004 0.0004 -0.0010 0.0002 0.0017 0.0001 -0.0019 38 FE2 2px -0.0889 0.0014 -0.0507 -0.0012 -0.0006 -0.0002 0.0019 0.0084 -0.0054 0.0026 39 FE2 2px 0.0304 0.0069 -0.5601 0.0072 -0.0016 0.0028 0.0167 -0.2263 0.1466 0.0029 40 FE2 2px -0.0631 0.0038 -0.0968 0.0025 0.0026 0.0023 -0.0010 -0.0076 0.0045 -0.0023 41 FE2 2pz -0.0040 -0.0285 -0.0004 -0.0069 0.0069 0.0011 -0.0004 0.0000 0.0000 -0.0006 42 FE2 2pz -0.0333 -0.2375 -0.0038 -0.0567 0.0582 0.0109 -0.0027 -0.0009 -0.0018 -0.0055 43 FE2 2pz 0.0403 0.3300 0.0066 0.2169 -0.1852 -0.0279 -0.0003 -0.0091 -0.0114 0.0176 44 FE2 2pz 0.0440 -0.5309 -0.0263 -2.6801 0.6925 0.2477 -0.0011 0.1203 0.1687 -0.2290 45 FE2 2pz 0.0395 0.0763 -0.0044 -0.0302 0.1101 0.1079 0.0034 -0.0270 -0.0416 -0.0927 46 FE2 3d0 0.0060 -0.0086 0.0006 0.0863 -0.0250 -0.0079 -0.0002 0.0001 0.0006 0.0155 47 FE2 3d0 -0.0072 0.0402 -0.0017 -0.4079 -0.0090 0.0403 0.0014 -0.0056 -0.0107 -0.0592 48 FE2 3d0 0.0209 -0.4982 -0.0125 -1.1457 0.1385 0.1155 0.0034 0.0390 0.0557 -0.0378 49 FE2 3d1+ -0.0448 -0.0015 0.0874 -0.0008 0.0004 -0.0001 -0.0021 0.0181 -0.0120 -0.0001 50 FE2 3d1+ 0.0674 0.0074 -0.4143 0.0034 -0.0021 0.0007 0.0127 -0.0961 0.0632 0.0029 51 FE2 3d1+ -0.0631 0.0065 -0.1902 0.0104 0.0075 0.0006 0.0065 -0.0907 0.0558 0.0008 52 FE2 3d2+ -0.0121 -0.0012 0.0188 -0.0009 -0.0003 0.0000 0.0009 0.0097 -0.0064 -0.0003 53 FE2 3d2+ 0.0105 0.0049 -0.1468 0.0032 0.0020 0.0002 -0.0020 -0.0561 0.0365 0.0020 54 FE2 3d2+ 0.1239 -0.0024 -0.2136 -0.0087 -0.0133 0.0050 -0.0076 -0.0252 0.0165 -0.0011 55 FE2 4f0 0.0011 0.0005 -0.0004 0.0064 0.0911 0.7052 0.0461 -0.3678 -0.5880 -0.0188 56 FE2 4f1+ 0.0041 -0.0004 0.0383 0.0000 0.0004 -0.0205 0.8510 -0.4203 0.3045 0.0048 57 FE2 4f2+ -0.0026 -0.0009 0.0510 -0.0006 0.0008 0.0284 -0.5228 -0.7212 0.4437 0.0054 58 FE2 4f3+ -0.0016 0.0053 0.0006 0.0469 -0.0710 0.7056 -0.0006 0.3858 0.5807 -0.0172 59 H1 1s 0.5145 0.2877 -0.3898 -0.0508 0.1117 -0.0033 -0.0062 0.0044 -0.0078 -0.0031 60 H1 1s -0.0762 0.0480 -0.1064 0.0612 -0.3532 0.0201 -0.0328 -0.0050 -0.0812 0.0054 61 H23 1s -0.6657 0.5857 0.3972 -0.1042 0.2381 -0.0076 0.0059 -0.0105 -0.0018 -0.0036 62 H23 1s 0.1272 0.0747 0.1206 0.1194 -0.7188 0.0382 0.0433 -0.1115 -0.0945 0.0305 63 O1 1s 0.1307 -0.2406 1.4310 0.2630 -0.9412 -0.0003 0.0036 0.0456 -0.2092 -0.0037 64 O1 1s 0.1257 -0.2209 2.5513 0.4457 -1.8743 0.0001 0.0162 0.0579 -0.4042 -0.0101 65 O1 2px 0.1695 -0.0442 0.0880 0.0527 -0.1732 0.0006 -0.0129 0.0164 -0.0571 -0.0026 66 O1 2px -0.6693 -0.1748 -0.3559 -0.1830 0.9484 -0.0087 0.0364 -0.0275 0.2582 0.0084 67 O1 2px 0.1104 -0.2442 0.3435 -0.0401 0.4039 -0.0262 0.0229 0.0498 0.0469 -0.0130 68 O1 2pz -0.0931 0.0339 -0.0251 0.0558 0.0114 -0.0037 0.0100 0.0111 -0.0373 0.0014 69 O1 2pz 0.3287 -0.1349 0.1160 -0.4853 -0.1005 0.0366 -0.0177 -0.0628 0.1143 -0.0273 70 O1 2pz -0.0584 0.1400 -0.0105 0.7696 0.2309 -0.0154 0.0058 -0.0175 -0.0145 -0.0098 71 O1 3d0 0.3752 0.1517 -0.0350 -0.0351 0.1699 -0.0033 0.0014 0.0192 0.0009 0.0007 72 O1 3d1+ -0.4561 0.1237 -0.0903 0.2370 0.0360 -0.0154 0.0010 0.0260 -0.0403 0.0131 73 O1 3d2+ -0.3236 -0.3597 0.5186 0.0882 -0.2312 0.0021 0.0005 0.0060 -0.0338 0.0003 74 O23 1s -0.3186 -0.4114 -1.4215 0.5427 -1.9098 0.0069 0.0118 -0.2948 -0.1719 0.0025 75 O23 1s -0.4132 -0.3151 -2.5226 0.9198 -3.7956 0.0157 0.0156 -0.5662 -0.3737 -0.0050 76 O23 2px 0.1211 0.0427 -0.0821 -0.0529 0.1725 -0.0013 0.0062 0.0408 0.0201 0.0003 77 O23 2px -0.4304 0.1847 0.2676 0.1841 -0.9450 0.0104 -0.0022 -0.1551 -0.1390 0.0009 78 O23 2px 0.3113 0.2176 0.2382 0.0311 -0.4255 0.0225 0.0242 0.0145 -0.0888 0.0163 79 O23 2py 0.2095 0.0697 0.1443 -0.0937 0.3007 -0.0009 -0.0230 0.0692 0.0348 -0.0049 80 O23 2py -0.8111 0.3375 -0.5290 0.3254 -1.6432 0.0156 0.0683 -0.3237 -0.2036 0.0147 81 O23 2py 0.0061 0.3960 0.2838 0.0666 -0.7010 0.0388 0.0246 -0.0773 -0.0846 0.0283 82 O23 2pz 0.1113 0.0679 0.0261 0.1137 0.0242 -0.0050 -0.0080 -0.0531 -0.0271 0.0085 83 O23 2pz -0.3691 -0.2661 -0.1221 -0.9803 -0.2065 0.0667 0.0155 0.1657 0.0411 -0.0661 84 O23 2pz 0.0716 0.2972 0.0013 1.5597 0.4823 -0.0355 -0.0114 -0.0187 -0.0406 -0.0123 85 O23 3d2- 0.3514 -0.6311 -0.2171 0.1567 -0.4088 0.0045 -0.0023 -0.0321 -0.0314 0.0011 86 O23 3d1- -0.4784 -0.2144 -0.0930 -0.4174 -0.0643 0.0256 -0.0037 0.0542 0.0054 -0.0235 87 O23 3d0 -0.5051 0.3190 0.0344 -0.0706 0.3439 -0.0058 -0.0029 -0.0007 0.0273 0.0001 88 O23 3d1+ -0.2114 -0.1243 -0.0318 -0.2383 -0.0352 0.0144 0.0076 0.0238 0.0080 -0.0150 89 O23 3d2+ -0.2151 0.3527 0.6737 -0.0924 0.2379 -0.0026 -0.0088 0.0392 0.0046 -0.0033 90 N12 1s 0.0046 -0.0003 0.0068 -0.0051 -0.0067 0.0299 0.0092 -0.0338 -0.0396 -0.0336 91 N12 2px 0.0329 0.0052 0.0102 -0.0057 0.0040 0.0035 0.0010 -0.0053 -0.0036 -0.0031 92 N12 2px 0.0009 -0.0770 0.2182 0.1224 0.1007 -0.0024 -0.0041 0.0187 0.0131 -0.0002 93 N12 2py 0.0444 0.0089 0.0296 -0.0103 0.0068 0.0061 0.0010 -0.0040 -0.0094 -0.0070 94 N12 2py 0.0591 -0.1245 -0.0944 0.2173 0.1720 -0.0049 -0.0013 0.0285 0.0230 0.0064 95 N12 2pz 0.0375 -0.0082 0.0223 0.0075 0.0223 0.0036 0.0015 -0.0020 -0.0051 -0.0025 96 N12 2pz 0.0101 0.0910 -0.0789 0.1220 0.1619 -0.0134 -0.0021 0.0023 -0.0096 -0.0110 97 N3 1s -0.0024 0.0002 -0.0063 -0.0024 -0.0033 0.0148 -0.0051 -0.0062 -0.0272 -0.0256 98 N3 2px 0.0489 -0.0059 0.0333 0.0041 -0.0061 -0.0026 0.0000 0.0029 0.0032 0.0028 99 N3 2px 0.0443 0.0729 0.0329 -0.1232 -0.0992 0.0022 0.0000 0.0006 -0.0253 -0.0034 100 N3 2pz -0.0249 -0.0035 -0.0221 0.0018 0.0083 0.0028 -0.0013 -0.0025 -0.0034 -0.0033 101 N3 2pz 0.0036 0.0441 0.0790 0.0649 0.0868 -0.0074 0.0018 -0.0086 0.0014 -0.0042 102 N45 1s 0.0004 -0.0047 0.0059 0.0131 -0.0041 -0.0267 0.0003 0.0121 -0.0406 0.0838 103 N45 2px 0.0001 0.0001 0.0004 0.0085 0.0043 -0.0037 0.0026 0.0068 -0.0055 0.0063 104 N45 2px -0.0754 -0.1158 0.1790 -0.1294 0.0311 0.0018 -0.0024 0.0155 -0.0035 -0.0040 105 N45 2py -0.0027 -0.0009 0.0229 0.0148 0.0083 -0.0069 -0.0027 0.0046 -0.0056 0.0110 106 N45 2py 0.0491 -0.1967 -0.0710 -0.2304 0.0398 0.0118 0.0054 -0.0124 0.0229 -0.0064 107 N45 2pz 0.0028 0.0226 -0.0180 0.0038 -0.0097 0.0030 -0.0023 -0.0086 -0.0016 -0.0075 108 N45 2pz -0.0022 -0.0254 0.0641 0.1835 -0.1033 0.0127 0.0046 0.0244 -0.0278 0.0118 109 N6 1s 0.0007 -0.0015 -0.0062 0.0074 -0.0027 -0.0201 -0.0010 -0.0192 0.0036 0.0411 110 N6 2px -0.0060 0.0002 0.0199 -0.0080 -0.0040 0.0043 -0.0012 0.0085 -0.0045 -0.0063 111 N6 2px 0.0022 0.1094 0.0321 0.1266 -0.0286 -0.0055 0.0011 -0.0119 0.0003 0.0030 112 N6 2pz -0.0050 0.0106 0.0191 0.0012 -0.0049 0.0017 0.0023 0.0030 -0.0055 -0.0037 113 N6 2pz -0.0051 -0.0104 -0.0682 0.0966 -0.0499 0.0060 -0.0032 -0.0307 0.0129 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2308 5.2884 5.2900 5.4488 5.5454 5.5713 5.6770 40.1122 40.1403 40.4663 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 0.0366 -0.0251 0.0086 -0.0162 0.0000 -0.0007 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0160 0.1889 -0.1298 0.0366 -0.0939 0.0004 -0.0044 0.0000 -0.0003 -0.0005 3 FE1 1s 0.0215 -0.2873 0.1980 -0.0268 0.1751 -0.0023 0.0092 0.0008 0.0069 0.0009 4 FE1 1s -0.0319 0.5024 -0.3508 0.0110 -0.6184 0.0152 -0.0384 -0.0152 -0.1230 -0.0014 5 FE1 1s -0.0453 -0.2650 0.1989 -0.5397 1.1996 -0.0279 0.0898 -0.0749 -0.6089 -0.0103 6 FE1 1s -0.0068 -0.0163 0.0124 -0.0166 0.0323 -0.0006 0.0027 -0.0096 -0.0779 -0.0008 7 FE1 2px -0.0001 0.0009 0.0013 0.0000 0.0001 -0.0011 -0.0031 0.0481 -0.0062 1.2424 8 FE1 2px -0.0014 0.0089 0.0124 -0.0002 0.0013 -0.0106 -0.0304 0.0286 -0.0037 0.7953 9 FE1 2px 0.0082 -0.0046 -0.0070 0.0005 -0.0017 0.0234 0.0436 -0.0088 0.0012 -0.4208 10 FE1 2px 0.0116 -0.1663 -0.2410 -0.0148 -0.0016 -0.3124 -0.0351 -0.1232 0.0152 0.2364 11 FE1 2px -0.0008 -0.0084 -0.0100 -0.0085 -0.0158 -0.1532 0.1605 -0.0351 0.0043 0.0613 12 FE1 2pz 0.0001 0.0009 -0.0005 0.0027 0.0110 -0.0003 0.0007 0.0099 0.0855 0.0232 13 FE1 2pz 0.0009 0.0112 -0.0064 0.0250 0.1041 -0.0030 0.0072 0.0060 0.0519 0.0149 14 FE1 2pz -0.0029 0.0038 -0.0054 -0.0462 -0.1954 0.0055 -0.0131 -0.0030 -0.0262 -0.0080 15 FE1 2pz 0.0362 -0.2955 0.2143 0.0102 0.9361 -0.0186 0.0589 0.0268 0.2182 0.0065 16 FE1 2pz 0.0195 0.0489 -0.0392 0.0894 -0.2664 0.0065 -0.0198 0.0263 0.2137 0.0027 17 FE1 3d0 0.0014 -0.0026 0.0020 -0.0048 0.0212 -0.0002 0.0015 0.0001 0.0005 0.0001 18 FE1 3d0 -0.0057 0.0025 -0.0026 0.0427 -0.0883 -0.0002 -0.0056 -0.0029 -0.0236 -0.0003 19 FE1 3d0 -0.0146 0.1382 -0.1016 0.1217 -0.4374 0.0092 -0.0336 -0.0023 -0.0190 -0.0022 20 FE1 3d1+ 0.0034 -0.0136 -0.0203 -0.0004 0.0007 -0.0048 -0.0099 -0.0032 0.0004 -0.0014 21 FE1 3d1+ -0.0160 0.0768 0.1139 0.0020 -0.0065 0.0257 0.0879 0.0247 -0.0031 0.0146 22 FE1 3d1+ -0.0130 0.0636 0.0831 0.0120 0.0362 0.2882 -0.4381 0.0544 -0.0066 -0.0895 23 FE1 3d2+ 0.0013 0.0079 0.0121 0.0002 -0.0004 0.0058 0.0062 0.0004 -0.0001 0.0012 24 FE1 3d2+ 0.0001 -0.0473 -0.0703 -0.0009 0.0038 -0.0298 -0.0588 -0.0071 0.0009 -0.0102 25 FE1 3d2+ -0.0175 -0.0177 -0.0252 -0.0009 -0.0187 0.0947 0.3453 -0.0229 0.0029 0.0603 26 FE1 4f0 0.1159 0.5642 -0.3878 -0.1639 0.0130 0.0020 0.0093 0.0002 0.0019 0.0000 27 FE1 4f1+ 0.8685 -0.2614 -0.3849 -0.0007 0.0070 -0.0278 0.0028 -0.0017 0.0002 -0.0003 28 FE1 4f2+ 0.4652 0.4959 0.7238 -0.0010 -0.0081 0.0211 -0.0297 0.0014 -0.0002 0.0004 29 FE1 4f3+ -0.1198 0.5668 -0.3859 -0.0796 -0.0635 0.0032 -0.0025 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0268 -0.0182 -0.0117 0.0151 -0.0005 0.0012 -0.0003 -0.0031 0.0000 31 FE2 1s 0.0160 0.1370 -0.0932 -0.0715 0.0792 -0.0019 0.0060 0.0035 0.0275 0.0000 32 FE2 1s -0.0216 -0.1991 0.1354 0.1441 -0.1197 0.0008 -0.0089 -0.0067 -0.0540 -0.0001 33 FE2 1s 0.0473 0.2400 -0.1604 -0.4754 0.4119 0.0017 0.0283 0.0115 0.0932 0.0024 34 FE2 1s 0.0408 0.2078 -0.1597 0.6067 -1.1684 0.0249 -0.0874 0.0857 0.6955 0.0084 35 FE2 1s 0.0058 0.0031 -0.0033 0.0116 -0.0368 0.0018 -0.0031 0.0070 0.0569 0.0013 36 FE2 2px -0.0011 0.0015 0.0022 -0.0001 0.0001 -0.0022 -0.0020 1.2332 -0.1523 -0.0495 37 FE2 2px -0.0110 0.0147 0.0210 -0.0007 0.0005 -0.0219 -0.0199 0.7895 -0.0975 -0.0338 38 FE2 2px 0.0155 -0.0213 -0.0306 0.0007 -0.0014 0.0283 0.0360 -0.4169 0.0515 0.0241 39 FE2 2px 0.0215 0.0058 0.0028 0.0070 0.0200 0.0928 -0.2766 0.2331 -0.0287 -0.1349 40 FE2 2px -0.0076 -0.0043 -0.0092 0.0088 0.0090 0.2164 -0.0768 0.0596 -0.0073 -0.0400 41 FE2 2pz 0.0001 0.0003 -0.0002 -0.0103 0.0031 0.0004 0.0001 0.1521 1.2319 -0.0014 42 FE2 2pz 0.0008 0.0019 -0.0011 -0.0994 0.0296 0.0041 0.0013 0.0978 0.7922 -0.0009 43 FE2 2pz -0.0026 -0.0207 0.0137 0.1901 -0.0586 -0.0077 -0.0028 -0.0529 -0.4280 0.0005 44 FE2 2pz 0.0366 0.1237 -0.0796 -0.7623 0.5069 0.0249 0.0311 0.0476 0.3855 0.0033 45 FE2 2pz 0.0142 0.0496 -0.0380 0.1623 -0.2567 0.0028 -0.0194 0.0235 0.1909 0.0033 46 FE2 3d0 -0.0025 -0.0117 0.0079 0.0176 -0.0151 -0.0006 -0.0010 -0.0005 -0.0043 0.0000 47 FE2 3d0 0.0097 0.0243 -0.0158 -0.0616 0.0856 0.0020 0.0056 0.0023 0.0190 0.0004 48 FE2 3d0 0.0063 0.0579 -0.0344 -0.2551 0.3430 -0.0104 0.0241 0.0138 0.1107 0.0004 49 FE2 3d1+ -0.0002 0.0040 0.0058 0.0004 -0.0004 0.0067 0.0068 0.0010 -0.0001 0.0032 50 FE2 3d1+ 0.0155 -0.0306 -0.0444 -0.0039 0.0026 -0.0702 -0.0496 -0.0121 0.0015 -0.0232 51 FE2 3d1+ 0.0038 0.0091 0.0059 0.0188 0.0170 0.5310 -0.1028 0.0902 -0.0110 -0.0625 52 FE2 3d2+ -0.0013 0.0021 0.0032 0.0005 -0.0004 0.0033 0.0069 0.0009 -0.0001 0.0003 53 FE2 3d2+ 0.0103 -0.0172 -0.0256 -0.0038 0.0026 -0.0417 -0.0453 -0.0078 0.0010 -0.0057 54 FE2 3d2+ 0.0025 0.0113 0.0179 0.0201 -0.0100 0.2622 0.2152 0.0558 -0.0070 -0.0216 55 FE2 4f0 0.0027 -0.0738 0.0530 0.0258 0.0565 -0.0091 0.0018 0.0002 0.0009 0.0000 56 FE2 4f1+ 0.0227 -0.0359 -0.0533 -0.0036 0.0026 0.0143 -0.0102 -0.0003 0.0000 -0.0018 57 FE2 4f2+ 0.0243 -0.0413 -0.0594 -0.0056 0.0025 0.0231 -0.0002 -0.0002 0.0000 -0.0013 58 FE2 4f3+ 0.0029 0.0669 -0.0467 -0.0529 -0.0055 0.0017 -0.0001 0.0001 0.0007 0.0000 59 H1 1s -0.0055 -0.0022 0.0085 0.0048 0.0028 0.0268 0.0399 0.0149 0.0013 0.0143 60 H1 1s -0.0401 -0.0341 0.0904 0.1470 0.0698 0.0082 0.0199 0.0313 -0.0164 0.0309 61 H23 1s 0.0067 -0.0137 0.0025 0.0048 0.0119 -0.0265 -0.0385 -0.0137 0.0081 -0.0145 62 H23 1s 0.0335 -0.1602 0.0469 0.2933 0.1459 -0.0300 -0.0046 -0.0359 -0.0207 -0.0303 63 O1 1s -0.0120 -0.0528 0.2655 0.0814 0.0350 -0.0467 -0.0652 0.0000 -0.0026 0.0023 64 O1 1s -0.0140 -0.1280 0.5106 0.1874 0.0988 -0.1454 -0.2079 -0.0440 -0.0246 -0.0387 65 O1 2px -0.0172 -0.0105 0.0712 0.0353 0.0150 0.0121 0.0198 0.0176 0.0023 0.0171 66 O1 2px 0.0550 0.0915 -0.3130 -0.2001 -0.0967 -0.0615 -0.1058 -0.0539 0.0164 -0.0566 67 O1 2px 0.0242 0.0712 -0.0233 -0.1526 -0.0635 -0.1297 -0.2039 -0.0430 0.0267 -0.0435 68 O1 2pz -0.0127 0.0043 -0.0313 -0.0002 -0.0010 -0.0112 0.0063 0.0009 0.0042 -0.0014 69 O1 2pz 0.0321 0.0053 0.1232 -0.0355 0.0690 0.0642 -0.0290 0.0299 0.0026 -0.0245 70 O1 2pz -0.0035 0.0750 -0.0509 0.2153 -0.4134 0.0707 -0.0606 0.0948 0.0350 -0.0926 71 O1 3d0 0.0031 0.0165 0.0067 -0.0157 -0.0125 0.0103 0.0127 0.0028 0.0042 0.0027 72 O1 3d1+ -0.0056 -0.0071 -0.0487 0.0110 -0.0194 -0.0019 -0.0029 0.0009 -0.0004 -0.0045 73 O1 3d2+ -0.0032 -0.0074 0.0461 0.0152 0.0060 0.0054 0.0087 0.0041 0.0002 0.0052 74 O23 1s 0.0153 -0.4262 0.0630 0.1655 0.0638 0.0344 0.0672 -0.0010 -0.0050 -0.0024 75 O23 1s 0.0229 -0.8468 0.1587 0.3867 0.1697 0.1163 0.2170 0.0330 -0.0642 0.0401 76 O23 2px 0.0055 0.0560 -0.0044 -0.0347 -0.0165 -0.0022 -0.0119 0.0085 -0.0055 0.0086 77 O23 2px -0.0061 -0.2456 0.0856 0.1956 0.1048 -0.0158 0.0126 -0.0363 -0.0052 -0.0341 78 O23 2px 0.0061 -0.0164 0.1064 0.1542 0.0715 0.0687 0.1382 -0.0605 -0.0139 -0.0484 79 O23 2py -0.0233 0.0947 -0.0112 -0.0581 -0.0309 0.0206 0.0264 0.0135 -0.0094 0.0152 80 O23 2py 0.0692 -0.4697 0.0851 0.3324 0.1883 -0.0937 -0.1076 -0.0455 -0.0111 -0.0454 81 O23 2py 0.0141 -0.1110 0.0564 0.2480 0.1469 -0.2113 -0.2945 -0.0239 -0.0340 -0.0209 82 O23 2pz 0.0104 0.0487 -0.0046 0.0011 -0.0009 0.0106 -0.0060 0.0007 0.0086 0.0016 83 O23 2pz -0.0144 -0.1673 -0.0113 -0.0800 0.1312 -0.0614 0.0400 -0.0276 0.0159 0.0247 84 O23 2pz 0.0041 0.1424 -0.1144 0.4072 -0.8357 -0.0471 -0.0303 -0.0778 0.1031 0.0937 85 O23 3d2- -0.0037 -0.0552 0.0177 0.0256 0.0126 -0.0051 -0.0043 -0.0056 0.0020 -0.0067 86 O23 3d1- 0.0055 -0.0536 -0.0120 -0.0178 0.0349 0.0019 -0.0040 -0.0027 0.0009 -0.0005 87 O23 3d0 -0.0032 0.0080 -0.0240 -0.0327 -0.0222 -0.0074 -0.0150 -0.0011 0.0092 -0.0030 88 O23 3d1+ -0.0062 -0.0280 -0.0030 -0.0112 0.0196 -0.0063 0.0075 0.0068 -0.0005 -0.0084 89 O23 3d2+ -0.0123 0.0483 0.0137 -0.0143 -0.0074 0.0063 0.0082 -0.0021 -0.0005 -0.0009 90 N12 1s 0.0155 -0.0888 0.0732 -0.3522 -1.1948 -0.1202 0.7719 -0.0026 -0.0007 -0.0036 91 N12 2px 0.0024 -0.0012 0.0107 -0.0222 -0.0593 0.0011 0.0238 0.0022 0.0004 0.0028 92 N12 2px 0.0029 0.0339 0.0074 0.0363 0.0291 -0.0817 0.0402 -0.0103 0.0141 -0.0243 93 N12 2py -0.0013 -0.0067 0.0124 -0.0390 -0.1043 -0.0149 0.0654 -0.0006 0.0013 0.0059 94 N12 2py -0.0040 0.0247 -0.0433 0.0680 0.0609 0.0548 0.0050 0.0060 0.0215 0.0176 95 N12 2pz 0.0026 0.0031 0.0045 -0.0287 -0.0821 -0.0136 0.0458 0.0007 0.0014 0.0046 96 N12 2pz -0.0021 -0.0038 -0.0335 0.0079 0.0316 -0.0239 0.0411 -0.0116 -0.0036 0.0164 97 N3 1s -0.0022 -0.0563 -0.0020 -0.1580 -0.5070 0.1753 -0.8901 0.0025 -0.0008 0.0031 98 N3 2px -0.0020 0.0082 0.0064 0.0123 0.0250 -0.0094 0.0364 0.0003 -0.0007 0.0062 99 N3 2px 0.0011 -0.0246 0.0075 -0.0393 -0.0352 0.0106 0.0180 -0.0047 -0.0123 0.0028 100 N3 2pz -0.0018 -0.0063 -0.0057 -0.0197 -0.0574 0.0249 -0.0913 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0024 0.0264 0.0222 0.0037 0.0192 0.0224 -0.0360 0.0107 -0.0038 -0.0159 102 N45 1s -0.0030 -0.1588 0.0914 -1.0792 0.3699 0.8966 0.1799 -0.0012 0.0188 -0.0022 103 N45 2px -0.0006 -0.0112 0.0057 -0.0581 0.0146 0.0293 0.0097 0.0022 -0.0060 0.0018 104 N45 2px -0.0045 0.0264 -0.0029 0.0558 0.0210 0.0686 -0.0595 -0.0271 -0.0070 -0.0109 105 N45 2py -0.0014 -0.0167 0.0137 -0.1006 0.0267 0.0810 0.0104 0.0043 -0.0105 -0.0012 106 N45 2py 0.0041 0.0362 -0.0157 0.1014 0.0208 -0.0436 0.0573 0.0145 -0.0197 0.0032 107 N45 2pz 0.0001 0.0097 -0.0081 0.0745 -0.0231 -0.0569 -0.0048 -0.0036 0.0067 -0.0001 108 N45 2pz -0.0022 0.0023 -0.0047 -0.0215 0.0097 -0.0478 0.0082 -0.0140 0.0190 0.0119 109 N6 1s -0.0201 -0.0675 0.0695 -0.5978 0.1775 -0.8272 -0.1554 0.0046 0.0088 0.0022 110 N6 2px 0.0019 0.0108 -0.0068 0.0626 -0.0142 0.0758 0.0121 0.0069 0.0049 -0.0001 111 N6 2px -0.0011 -0.0118 0.0222 -0.0512 -0.0164 0.0181 0.0149 0.0027 0.0100 -0.0022 112 N6 2pz 0.0019 0.0059 -0.0031 0.0413 -0.0105 0.0524 0.0034 0.0047 0.0025 0.0002 113 N6 2pz -0.0011 0.0046 0.0012 -0.0102 0.0071 0.0435 -0.0073 0.0172 0.0065 -0.0122 Orbital 111 112 113 Energy 40.5105 56.1678 56.5546 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.2997 -1.6718 2 FE1 1s -0.0262 0.2755 -1.6346 3 FE1 1s 0.0499 -0.1408 0.9782 4 FE1 1s -0.0782 0.0258 -0.8358 5 FE1 1s -0.5136 0.1804 0.4906 6 FE1 1s -0.0409 -0.0077 -0.0200 7 FE1 2px -0.0232 0.0000 0.0000 8 FE1 2px -0.0149 0.0000 0.0000 9 FE1 2px 0.0079 0.0000 0.0000 10 FE1 2px -0.0045 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2410 -0.0032 0.0112 13 FE1 2pz 0.7970 -0.0049 0.0200 14 FE1 2pz -0.4285 0.0065 -0.0453 15 FE1 2pz 0.3470 0.1165 0.4090 16 FE1 2pz 0.1384 -0.0287 -0.0392 17 FE1 3d0 0.0038 0.0039 0.0085 18 FE1 3d0 -0.0137 -0.0345 -0.0410 19 FE1 3d0 -0.1261 -0.0542 -0.2265 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0003 0.0000 0.0000 22 FE1 3d1+ 0.0017 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0011 0.0000 0.0000 26 FE1 4f0 0.0011 0.0036 -0.0004 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0030 30 FE2 1s 0.0010 1.6701 0.3091 31 FE2 1s -0.0008 1.6263 0.3186 32 FE2 1s -0.0053 -0.9610 -0.2133 33 FE2 1s 0.1294 0.7534 0.2867 34 FE2 1s 0.4138 -0.4043 -0.3317 35 FE2 1s 0.0649 0.0141 0.0147 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0026 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0876 0.0122 0.0002 42 FE2 2pz -0.0592 0.0215 0.0011 43 FE2 2pz 0.0332 -0.0459 -0.0077 44 FE2 2pz 0.1741 0.3149 0.2540 45 FE2 2pz 0.1686 -0.0355 -0.0433 46 FE2 3d0 0.0003 -0.0069 -0.0072 47 FE2 3d0 0.0197 0.0279 0.0500 48 FE2 3d0 0.0322 0.1870 0.1333 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0012 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0012 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0027 0.0001 59 H1 1s -0.0043 -0.0014 0.0017 60 H1 1s 0.0104 -0.0612 0.0415 61 H23 1s -0.0079 -0.0028 0.0033 62 H23 1s 0.0224 -0.1224 0.0830 63 O1 1s -0.0017 -0.0341 0.0228 64 O1 1s 0.0271 -0.0986 0.0731 65 O1 2px -0.0071 -0.0088 0.0056 66 O1 2px -0.0016 0.0878 -0.0643 67 O1 2px -0.0206 0.0922 -0.0642 68 O1 2pz 0.0037 -0.0040 -0.0047 69 O1 2pz 0.0036 0.0458 0.0641 70 O1 2pz 0.0122 -0.1018 -0.1455 71 O1 3d0 -0.0056 0.0013 -0.0024 72 O1 3d1+ 0.0017 -0.0103 -0.0135 73 O1 3d2+ -0.0025 -0.0056 0.0036 74 O23 1s -0.0032 -0.0681 0.0456 75 O23 1s 0.0520 -0.1973 0.1462 76 O23 2px 0.0067 0.0088 -0.0056 77 O23 2px 0.0033 -0.0878 0.0643 78 O23 2px 0.0223 -0.0921 0.0644 79 O23 2py 0.0115 0.0153 -0.0096 80 O23 2py 0.0054 -0.1521 0.1113 81 O23 2py 0.0375 -0.1596 0.1113 82 O23 2pz 0.0073 -0.0080 -0.0095 83 O23 2pz 0.0057 0.0917 0.1282 84 O23 2pz 0.0191 -0.2038 -0.2912 85 O23 3d2- -0.0040 -0.0096 0.0063 86 O23 3d1- -0.0027 0.0179 0.0234 87 O23 3d0 -0.0111 0.0025 -0.0047 88 O23 3d1+ -0.0014 0.0103 0.0135 89 O23 3d2+ 0.0024 0.0056 -0.0036 90 N12 1s -0.0187 -0.0041 -0.0024 91 N12 2px 0.0057 0.0011 -0.0006 92 N12 2px 0.0050 0.0037 -0.0397 93 N12 2py 0.0099 0.0019 -0.0010 94 N12 2py 0.0076 0.0063 -0.0688 95 N12 2pz 0.0060 0.0021 -0.0028 96 N12 2pz 0.0190 -0.0084 -0.0302 97 N3 1s -0.0095 -0.0021 -0.0012 98 N3 2px -0.0059 -0.0011 0.0006 99 N3 2px -0.0047 -0.0037 0.0397 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0100 -0.0042 -0.0151 102 N45 1s -0.0006 0.0010 0.0055 103 N45 2px -0.0002 0.0009 -0.0009 104 N45 2px -0.0064 0.0389 0.0117 105 N45 2py -0.0002 0.0015 -0.0016 106 N45 2py -0.0115 0.0675 0.0205 107 N45 2pz 0.0008 -0.0030 0.0011 108 N45 2pz -0.0049 -0.0243 -0.0178 109 N6 1s -0.0004 0.0005 0.0027 110 N6 2px 0.0002 -0.0009 0.0009 111 N6 2px 0.0067 -0.0389 -0.0117 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0021 -0.0122 -0.0090 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2502 -2.9679 -1.5319 -0.9082 -0.8366 -0.7821 -0.7723 -0.7327 -0.7149 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0035 1 FE1 2py -0.0001 0.1108 -0.0048 0.0061 -0.0016 -0.0097 -0.0013 0.0055 -0.0004 0.0004 2 FE1 2py -0.0006 0.7329 -0.0330 0.0432 -0.0117 -0.0689 -0.0094 0.0387 -0.0030 0.0027 3 FE1 2py 0.0000 0.3970 -0.0117 0.0188 -0.0107 -0.0331 -0.0111 0.0480 -0.0041 -0.0029 4 FE1 2py -0.0040 0.0063 0.0164 -0.0083 0.0471 0.0833 -0.0376 -0.0018 0.0033 -0.0004 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0115 -0.0349 0.0624 0.1070 -0.2401 0.0193 0.0204 6 FE1 3d2- -0.0002 0.0006 -0.0091 0.0155 0.0055 -0.0254 0.0530 -0.0207 -0.0023 -0.8300 7 FE1 3d2- -0.0001 0.0007 -0.0064 0.0036 0.0037 -0.0089 0.0473 -0.0320 -0.0005 -0.2551 8 FE1 3d2- 0.0036 -0.0006 -0.0055 0.0313 0.0711 -0.0063 -0.0224 -0.0834 0.0106 0.0232 9 FE1 3d1- 0.0000 0.0002 -0.0134 0.0426 -0.0053 -0.0280 0.0213 -0.0494 0.0043 0.1449 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0196 -0.0053 -0.0119 0.0232 -0.0667 0.0058 0.0534 11 FE1 3d1- -0.0009 0.0001 0.0041 -0.0093 -0.0505 0.0099 0.1295 -0.2103 0.0132 0.0294 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0010 -0.0003 0.0010 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0045 0.0063 -0.0093 0.0082 -0.0018 0.0007 0.0002 -0.0001 16 FE2 2py -0.7496 -0.0010 -0.0317 0.0457 -0.0673 0.0592 -0.0128 0.0051 0.0017 -0.0004 17 FE2 2py -0.3818 -0.0006 -0.0078 0.0104 -0.0469 0.0185 0.0040 0.0094 0.0000 -0.0042 18 FE2 2py 0.0036 0.0001 0.0315 -0.0642 0.0537 -0.1138 0.0711 -0.0621 -0.0100 0.0167 19 FE2 2py 0.0004 0.0000 -0.0012 0.0128 0.2585 -0.0479 -0.1087 0.0091 0.0034 0.0113 20 FE2 3d2- -0.0011 0.0002 -0.0133 0.0382 0.0661 0.0795 0.0086 0.0332 -0.0069 -0.2037 21 FE2 3d2- 0.0001 -0.0001 -0.0104 0.0217 0.0621 0.0449 0.0001 0.0246 -0.0039 -0.0459 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0189 0.0741 0.0382 0.0359 -0.0890 0.0011 0.0249 23 FE2 3d1- 0.0027 0.0001 0.0209 -0.0911 -0.0722 -0.0513 0.0610 0.0067 -0.0064 0.1608 24 FE2 3d1- 0.0017 0.0005 0.0162 -0.0523 -0.0811 -0.0220 0.0496 0.0052 -0.0042 0.0373 25 FE2 3d1- 0.0002 -0.0004 0.0066 -0.0466 -0.1827 -0.0024 0.1415 -0.0627 -0.0131 -0.0058 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0003 0.0002 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0010 0.0020 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0005 -0.0003 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1619 -0.3183 0.0263 0.0041 -0.0684 -0.0382 0.0079 -0.0158 30 H23 1s -0.0033 0.0008 -0.0174 -0.1362 -0.1310 -0.0142 -0.0458 0.1189 -0.0135 -0.0405 31 O1 2py -0.0005 0.0006 0.0039 -0.0710 0.1316 0.1160 0.4160 0.2308 0.3005 0.0492 32 O1 2py -0.0009 0.0012 0.0010 -0.0537 0.0980 0.0958 0.3403 0.2061 0.2535 0.0482 33 O1 2py -0.0006 -0.0003 0.0008 -0.0163 -0.1112 0.0048 0.0616 0.1791 0.0619 -0.0161 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 0.0000 0.0003 0.0020 0.0016 0.0035 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0003 -0.0016 -0.0017 -0.0015 -0.0013 36 O23 1s -0.0036 0.0061 0.6240 -0.0945 -0.0230 0.0142 -0.0536 0.0081 0.0058 -0.0473 37 O23 1s 0.0087 -0.0073 -0.7404 0.1495 -0.0633 -0.0327 0.1273 0.1233 -0.0304 0.0825 38 O23 2px 0.0027 -0.0033 0.0215 0.3996 -0.1237 -0.1041 -0.2088 -0.0653 0.6525 -0.0184 39 O23 2px 0.0009 -0.0026 0.0035 0.3283 -0.1189 -0.0897 -0.1673 -0.0423 0.5437 -0.0146 40 O23 2px 0.0001 -0.0002 0.0106 0.0650 -0.0158 -0.0101 -0.0379 -0.0418 0.1489 0.0095 41 O23 2py 0.0035 -0.0044 0.0463 0.5584 0.0285 0.0425 0.2944 0.1056 -0.3955 0.0675 42 O23 2py 0.0004 -0.0021 0.0120 0.4667 -0.0322 0.0305 0.2427 0.1350 -0.3389 0.0729 43 O23 2py -0.0043 -0.0010 0.0215 0.0844 -0.2236 -0.0137 0.0260 0.2363 -0.1130 -0.0140 44 O23 2pz -0.0043 -0.0051 0.0053 -0.0449 -0.0262 -0.7484 0.2627 -0.0911 -0.0080 0.0252 45 O23 2pz -0.0061 -0.0048 0.0075 -0.0274 0.0220 -0.6248 0.1759 -0.0406 -0.0052 0.0313 46 O23 2pz -0.0078 0.0012 0.0028 -0.0184 -0.2007 -0.0332 0.2508 -0.2058 0.0051 0.0203 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0007 0.0005 -0.0017 -0.0006 -0.0043 -0.0006 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0031 0.0044 -0.0014 -0.0047 0.0029 0.0020 -0.0018 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0024 0.0052 0.0032 0.0044 -0.0009 -0.0009 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0020 0.0038 -0.0016 -0.0008 0.0029 -0.0036 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0006 0.0000 0.0023 0.0007 -0.0063 0.0020 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0052 0.0269 0.0482 -0.1282 0.0105 0.0062 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0162 -0.0708 -0.1187 0.3223 -0.0244 -0.0266 54 N12 2px -0.0014 -0.0011 0.0030 -0.0120 -0.0270 -0.0656 -0.1140 0.3265 -0.0314 -0.0327 55 N12 2py 0.0000 -0.0024 0.0004 -0.0081 -0.0277 -0.1151 -0.2068 0.5498 -0.0464 -0.0353 56 N12 2py -0.0004 -0.0036 -0.0040 -0.0036 -0.0331 -0.1537 -0.2598 0.6903 -0.0548 -0.0700 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0055 -0.0249 -0.1015 -0.1746 0.4561 -0.0370 -0.0254 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0002 -0.0077 -0.1004 -0.2187 0.5444 -0.0436 -0.0576 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0002 0.0036 -0.0003 -0.0034 0.0016 0.0053 60 N3 2py 0.0008 -0.0009 -0.0047 0.0087 0.0087 -0.0217 -0.0304 0.0620 -0.0067 -0.0069 61 N45 1s -0.0020 0.0000 -0.0008 0.0155 0.1310 -0.0134 -0.0396 -0.0098 0.0035 0.0055 62 N45 2px 0.0013 0.0000 0.0004 -0.0368 -0.3276 0.0392 0.0956 0.0278 -0.0059 -0.0180 63 N45 2px 0.0034 0.0004 0.0012 -0.0347 -0.3255 0.0215 0.0750 0.0453 -0.0049 -0.0260 64 N45 2py 0.0021 0.0000 0.0014 -0.0641 -0.5617 0.0582 0.1643 0.0443 -0.0159 -0.0298 65 N45 2py 0.0054 -0.0002 -0.0042 -0.0701 -0.7193 0.0873 0.2062 0.0560 -0.0204 -0.0480 66 N45 2pz -0.0020 0.0000 -0.0006 0.0503 0.4614 -0.0513 -0.1277 -0.0352 0.0108 0.0255 67 N45 2pz -0.0011 0.0001 -0.0041 0.0637 0.4951 -0.0470 -0.1939 -0.0190 0.0201 0.0319 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0037 -0.0050 -0.0007 -0.0014 0.0017 0.0007 69 N6 2py -0.0007 -0.0005 -0.0030 -0.0035 -0.0672 0.0244 0.0351 -0.0107 -0.0018 -0.0012 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1622 -0.1318 -0.0820 -0.0552 -0.0286 -0.0208 -0.0147 Occ. No. 1.0523 0.9948 0.9494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 0.0017 0.0000 -0.0019 0.0017 -0.0024 -0.0005 0.0011 0.0003 0.0005 2 FE1 2py -0.0015 0.0124 -0.0003 -0.0137 0.0123 -0.0176 -0.0039 0.0082 0.0024 0.0035 3 FE1 2py -0.0031 -0.0048 -0.0019 0.0078 -0.0002 -0.0155 0.0013 0.0118 0.0054 -0.0027 4 FE1 2py -0.0054 -0.0344 0.0400 -0.2831 0.0771 0.5101 0.2089 -0.2292 -0.0867 0.1657 5 FE1 2py 0.0090 0.0554 -0.0058 0.1917 -2.2989 -0.2281 -1.1907 -0.3135 -0.1458 0.4013 6 FE1 3d2- 0.0126 -0.2144 0.2102 0.0142 0.0016 0.0147 0.0186 0.0028 -0.0039 -0.0491 7 FE1 3d2- 0.0073 -0.0563 0.0599 0.0143 -0.0116 -0.0232 -0.0143 -0.0137 -0.0061 -0.0294 8 FE1 3d2- 0.0111 0.0419 0.0389 -0.0694 0.2741 0.4588 0.3629 0.4682 0.1191 -0.0567 9 FE1 3d1- -0.2870 -0.8105 -0.1439 0.0058 0.0219 0.0216 0.0286 0.0067 0.0043 0.0467 10 FE1 3d1- -0.0943 -0.2537 -0.0490 0.0177 -0.0016 -0.0102 0.0011 0.0047 0.0044 0.0328 11 FE1 3d1- 0.0268 0.1014 -0.0480 0.0622 0.3101 -0.2377 0.0335 -0.1078 -0.0327 -0.0881 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0004 0.0000 0.0018 14 FE1 4f1- 0.0000 0.0003 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0001 -0.0005 15 FE2 2py -0.0004 0.0001 0.0023 -0.0036 -0.0004 -0.0018 -0.0018 0.0040 0.0015 0.0034 16 FE2 2py -0.0027 0.0004 0.0166 -0.0266 -0.0029 -0.0135 -0.0134 0.0296 0.0110 0.0249 17 FE2 2py 0.0011 -0.0002 -0.0077 0.0068 -0.0105 -0.0030 -0.0037 0.0012 0.0043 0.0205 18 FE2 2py 0.0142 0.0328 -0.0466 -0.2292 0.2397 0.3489 0.3281 -0.0076 -0.0431 -0.3645 19 FE2 2py -0.0014 -0.0154 0.0616 1.5879 1.4081 -1.0665 0.0162 1.5746 0.3671 -0.5598 20 FE2 3d2- -0.6913 0.2890 -0.4684 0.0078 0.0003 0.0499 -0.0291 -0.0200 -0.0038 0.0105 21 FE2 3d2- -0.1643 0.0606 -0.0949 0.0118 0.0165 -0.0089 -0.0063 -0.0045 0.0027 -0.0086 22 FE2 3d2- 0.0193 0.0262 0.0361 -0.1056 -0.2868 0.2307 0.0436 0.1317 -0.0397 0.1704 23 FE2 3d1- -0.5069 0.0768 0.7330 0.0221 0.0245 -0.0047 -0.0334 -0.0203 -0.0064 -0.0060 24 FE2 3d1- -0.1203 0.0188 0.1541 -0.0217 0.0097 0.0447 -0.0045 -0.0134 -0.0016 0.0042 25 FE2 3d1- 0.0277 0.0453 -0.1185 0.2615 0.1540 -0.1724 0.0545 0.2717 0.0059 -0.0761 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 0.0000 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0005 0.0005 0.0010 -0.0008 -0.0022 -0.0009 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0005 0.0017 0.0005 0.0007 29 H23 1s -0.0022 -0.0357 -0.0434 0.0010 0.0093 -0.0522 -0.0744 -0.0268 -0.0114 -0.0430 30 H23 1s -0.0098 -0.0625 -0.0759 -0.2467 0.0374 0.6767 0.5841 -0.2218 -0.0224 0.1613 31 O1 2py 0.0477 -0.0349 -0.0157 -0.0469 0.0328 0.0702 -0.0228 0.0837 -0.0335 -0.0366 32 O1 2py 0.0432 -0.0382 -0.0172 -0.0062 0.0239 0.0939 -0.0210 0.1550 -0.0599 -0.0668 33 O1 2py -0.0060 -0.0398 -0.0435 -0.3051 0.1507 -0.2542 0.0933 -1.0494 0.2136 0.2475 34 O1 3d2- 0.0002 -0.0007 -0.0002 -0.0014 0.0006 -0.0026 -0.0021 -0.0013 0.0018 0.0016 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0003 -0.0015 0.0015 -0.0040 0.0006 -0.0020 0.0057 36 O23 1s -0.0143 -0.0606 -0.0692 -0.0514 0.0296 -0.0767 -0.0809 0.0255 0.0026 -0.0110 37 O23 1s 0.0328 0.1015 0.0903 0.3446 -0.1648 0.0074 0.0753 -0.0305 -0.0280 -0.0096 38 O23 2px -0.0410 0.0669 0.0669 0.0083 -0.0026 -0.1333 -0.0586 -0.0744 -0.0896 -0.0201 39 O23 2px -0.0338 0.0794 0.0675 -0.0753 0.0293 -0.1083 -0.0610 -0.1377 -0.1806 -0.0355 40 O23 2px 0.0094 0.0376 0.0293 -0.2895 0.0075 1.5818 1.2255 0.3538 0.6406 0.3371 41 O23 2py 0.0296 0.0443 0.0841 -0.0912 0.0659 -0.0971 -0.1682 -0.0375 0.0217 -0.0991 42 O23 2py 0.0329 0.0587 0.0828 -0.1660 0.1023 -0.0283 -0.1998 -0.0979 0.0313 -0.1674 43 O23 2py 0.0031 -0.0135 -0.0402 -1.0185 0.3203 2.4216 2.5612 -0.6923 -0.3285 0.9147 44 O23 2pz -0.0136 0.1098 -0.1572 -0.0710 -0.0833 -0.0171 -0.0215 0.1024 0.0321 -0.0288 45 O23 2pz -0.0120 0.1108 -0.1380 -0.1011 -0.0923 0.0010 -0.0358 0.1302 0.0526 -0.0388 46 O23 2pz 0.0221 0.1023 -0.0970 -0.0900 -1.0233 0.0166 -0.4065 -1.0174 -0.3897 0.9663 47 O23 3d2- -0.0002 -0.0037 -0.0030 0.0038 -0.0022 0.0021 0.0034 -0.0033 -0.0021 0.0017 48 O23 3d1- -0.0016 -0.0049 0.0031 -0.0009 -0.0026 0.0014 -0.0003 0.0015 0.0032 -0.0007 49 O23 3d0 0.0002 0.0020 0.0037 -0.0068 0.0027 -0.0038 0.0003 0.0039 0.0012 0.0047 50 O23 3d1+ -0.0012 -0.0030 0.0012 -0.0003 0.0002 -0.0013 0.0045 0.0017 -0.0043 -0.0050 51 O23 3d2+ 0.0003 0.0014 0.0016 -0.0038 0.0020 -0.0040 -0.0040 0.0024 -0.0022 0.0004 52 N12 1s 0.0035 0.0194 -0.0011 -0.0107 0.0133 -0.0069 0.0029 0.0000 -0.0002 0.0090 53 N12 2px -0.0104 -0.0547 0.0037 -0.0011 0.0420 -0.0222 0.0182 -0.0463 0.0179 0.1969 54 N12 2px -0.0215 -0.0911 -0.0097 0.0053 0.1305 -0.1675 -0.0256 -0.2339 -0.0136 0.6174 55 N12 2py -0.0208 -0.1000 0.0040 0.0198 -0.0055 0.0350 0.0328 -0.0055 -0.0023 -0.0207 56 N12 2py -0.0440 -0.1879 0.0060 -0.0444 0.2106 0.1613 0.1557 -0.0825 -0.0011 -0.0182 57 N12 2pz -0.0189 -0.0832 0.0012 -0.0046 0.0260 0.0390 0.0276 0.0479 -0.0078 -0.1827 58 N12 2pz -0.0359 -0.1551 0.0176 -0.0749 0.1741 0.1996 0.1353 0.1305 -0.0050 -0.5376 59 N3 2py -0.0013 -0.0025 -0.0012 0.0098 -0.0345 0.0298 -0.0017 0.0211 0.0001 -0.1339 60 N3 2py -0.0034 -0.0145 0.0109 -0.0268 0.0090 0.2090 0.1008 0.1358 -0.0057 -0.3928 61 N45 1s -0.0031 -0.0030 0.0282 -0.0265 -0.0046 -0.0040 0.0034 0.0144 0.0063 0.0069 62 N45 2px 0.0037 0.0081 -0.0786 -0.0486 -0.0478 -0.0865 0.1455 -0.0479 0.3014 -0.0524 63 N45 2px 0.0044 0.0009 -0.0951 -0.1651 -0.0857 -0.2915 0.4763 -0.1713 0.9512 -0.2496 64 N45 2py 0.0133 0.0140 -0.1374 0.0420 -0.0029 0.0566 0.0791 -0.2345 -0.2370 -0.0622 65 N45 2py 0.0164 0.0246 -0.2114 -0.0994 -0.0556 0.1876 0.3320 -0.7629 -0.7476 -0.2863 66 N45 2pz -0.0130 -0.0100 0.1099 0.0040 -0.0150 -0.1394 0.2120 -0.1266 -0.0285 -0.1183 67 N45 2pz -0.0159 -0.0301 0.1710 0.0263 0.0259 -0.2851 0.6335 -0.3909 -0.0565 -0.3742 68 N6 2py 0.0034 -0.0001 -0.0003 0.0638 0.0453 0.1268 -0.0970 -0.1784 0.1307 -0.0432 69 N6 2py 0.0041 0.0112 -0.0214 0.0965 0.0659 0.4351 -0.2692 -0.5363 0.4027 -0.1183 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0089 0.0290 0.0350 0.0736 0.0804 0.1085 0.1459 0.1924 0.2300 0.2538 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0032 0.0011 -0.0011 0.0038 -0.0021 -0.0019 -0.0145 -0.0095 0.0035 0.0013 2 FE1 2py 0.0234 0.0080 -0.0083 0.0272 -0.0150 -0.0139 -0.1052 -0.0690 0.0253 0.0093 3 FE1 2py -0.0141 0.0005 -0.0134 0.0336 -0.0254 -0.0049 -0.0860 -0.0571 0.0485 0.0203 4 FE1 2py 0.2672 -0.0223 0.4296 -0.7321 0.4796 0.2585 1.3010 0.6799 -0.7838 -0.4988 5 FE1 2py 1.6964 0.3763 0.2235 -0.2722 0.7303 -0.7682 -0.5118 -0.2745 0.6387 0.1718 6 FE1 3d2- -0.0156 -0.0133 0.0325 -0.0075 0.0014 0.0030 -0.0321 -0.0316 0.0303 -0.0869 7 FE1 3d2- -0.0221 -0.0137 0.0589 -0.0069 0.0061 -0.0161 0.0061 0.0261 0.0620 -0.1260 8 FE1 3d2- 0.1400 0.0973 -0.9649 0.2330 -0.2842 0.2375 0.4078 -0.0596 -0.5947 2.7156 9 FE1 3d1- 0.0207 0.0083 -0.0017 0.0030 0.0026 -0.0135 -0.0468 -0.0051 0.0304 0.0842 10 FE1 3d1- 0.0133 0.0105 -0.0308 0.0169 -0.0067 -0.0152 0.0406 0.0380 -0.0035 0.1026 11 FE1 3d1- -0.3328 -0.1231 0.7008 -0.1370 0.1780 -0.0225 -0.0904 0.3877 0.5605 -1.9780 12 FE1 4f3- 0.0006 -0.0015 0.0004 0.0000 0.0017 0.0002 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0009 -0.0004 -0.0002 0.0000 -0.0011 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0010 -0.0001 0.0011 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0050 0.0004 -0.0059 -0.0068 -0.0045 0.0170 -0.0059 0.0011 0.0011 -0.0070 16 FE2 2py 0.0371 0.0026 -0.0433 -0.0506 -0.0331 0.1259 -0.0436 0.0081 0.0078 -0.0519 17 FE2 2py 0.0287 -0.0010 -0.0125 -0.0311 -0.0279 0.0741 -0.0333 0.0161 0.0244 -0.0296 18 FE2 2py -0.7246 -0.0247 0.1466 0.9026 0.2658 -1.5608 0.5269 -0.3838 -0.5341 0.5179 19 FE2 2py -0.1072 -0.0146 -1.4473 0.1309 -0.3564 0.3705 0.4175 0.6121 -0.0613 0.2364 20 FE2 3d2- -0.0155 -0.0052 -0.0215 0.0026 -0.0343 0.0358 0.0373 -0.0743 0.0359 0.0046 21 FE2 3d2- -0.0307 -0.0090 -0.0225 0.0239 -0.0401 0.0044 0.0601 -0.0400 0.0480 0.0363 22 FE2 3d2- 0.6687 0.1799 0.7007 -0.4123 1.0582 -0.6938 -1.3336 1.8229 -0.7406 -0.9411 23 FE2 3d1- -0.0151 -0.0008 0.0129 0.0126 0.0054 -0.0280 0.0284 -0.0744 -0.0044 0.0125 24 FE2 3d1- -0.0045 -0.0056 -0.0309 -0.0036 -0.0463 0.0628 0.0010 -0.0606 0.0250 -0.0149 25 FE2 3d1- 0.2871 0.1110 0.2670 -0.3334 0.8076 -0.3738 -0.6033 1.3530 -0.8617 -0.6592 26 FE2 4f3- 0.0004 0.0007 0.0011 -0.0004 0.0011 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0002 0.0011 -0.0016 0.0009 -0.0005 -0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0001 -0.0008 0.0006 -0.0016 0.0012 -0.0007 0.0018 0.0023 0.0011 29 H23 1s 0.0099 0.0073 -0.0431 -0.0332 0.0364 0.0143 0.0016 -0.1554 -0.2307 -0.0978 30 H23 1s -0.2067 0.0146 0.0610 -0.1014 0.1456 0.2317 -0.0454 -2.0604 -3.4048 -1.0348 31 O1 2py 0.0653 0.0627 -0.0684 0.0224 0.0425 0.0295 0.0074 -0.0958 0.0988 -0.0953 32 O1 2py 0.1009 0.1357 -0.1705 0.0911 0.1080 0.0681 0.0682 -0.2172 0.2730 -0.2411 33 O1 2py -1.1127 -0.9944 0.9990 -0.4930 -1.7130 0.2999 -0.0871 -0.8119 0.1943 -0.7493 34 O1 3d2- 0.0001 -0.0036 0.0008 -0.0031 -0.0094 0.0052 -0.0071 -0.0109 0.0055 -0.0087 35 O1 3d1- -0.0020 -0.0034 -0.0038 -0.0013 -0.0007 0.0059 0.0067 -0.0011 0.0000 0.0069 36 O23 1s 0.0667 0.0172 -0.0467 -0.0147 -0.0004 0.0369 -0.0620 -0.0806 -0.0294 -0.0472 37 O23 1s -0.1587 -0.0385 0.2623 0.0864 0.1649 -0.4611 0.7043 0.6834 0.3847 0.3539 38 O23 2px -0.0823 0.0968 0.0411 0.0666 0.1085 0.0362 0.0250 0.0002 -0.2556 0.0538 39 O23 2px -0.1507 0.2412 0.1443 0.1813 0.3608 0.1164 0.0430 -0.0456 -0.8007 0.1426 40 O23 2px 0.7217 -0.9718 -0.4164 -1.4826 -0.7574 -1.5227 -0.2616 0.1342 -2.0585 0.3010 41 O23 2py 0.0552 -0.0343 -0.0956 -0.0720 0.0380 -0.0713 0.0404 -0.1727 -0.2803 -0.0857 42 O23 2py 0.0982 -0.0817 -0.1648 -0.2177 0.1176 -0.2025 0.1745 -0.4695 -0.9152 -0.2262 43 O23 2py -1.7370 0.2591 1.6434 1.0692 0.0150 1.4874 -0.3851 -1.7167 -2.6101 -1.0868 44 O23 2pz -0.1060 -0.0177 -0.1376 0.0361 -0.0820 0.0817 0.0046 0.1561 -0.0600 -0.1405 45 O23 2pz -0.1437 -0.0255 -0.3262 0.1368 -0.2534 0.1690 0.0217 0.3582 -0.1496 -0.3389 46 O23 2pz 2.0051 0.1550 3.3198 -3.1079 2.7478 0.2623 -0.7976 0.5988 0.5421 -2.2030 47 O23 3d2- -0.0046 0.0025 0.0021 0.0019 0.0032 0.0077 -0.0021 -0.0119 -0.0195 -0.0057 48 O23 3d1- -0.0056 0.0031 -0.0052 0.0096 -0.0064 -0.0077 -0.0044 0.0028 -0.0016 0.0002 49 O23 3d0 0.0068 0.0020 0.0001 0.0002 -0.0007 0.0033 -0.0138 0.0141 0.0003 0.0168 50 O23 3d1+ 0.0004 -0.0063 -0.0002 0.0097 -0.0004 -0.0101 -0.0103 0.0029 -0.0011 -0.0074 51 O23 3d2+ 0.0008 0.0057 0.0006 0.0077 0.0006 0.0122 -0.0059 -0.0069 0.0196 -0.0072 52 N12 1s 0.0206 0.0071 -0.0025 0.0033 0.0090 -0.0253 -0.0830 -0.0444 0.0104 0.0154 53 N12 2px 0.0192 -0.2152 -0.0800 0.1594 0.1504 0.0100 0.0238 0.0043 -0.0097 -0.0926 54 N12 2px 0.0078 -0.6903 0.0053 0.5693 0.6760 0.0234 0.4394 0.3550 0.0842 -1.4232 55 N12 2py -0.2504 0.1082 -0.0791 -0.2248 0.0498 -0.0289 -0.0403 0.0158 0.0045 0.0043 56 N12 2py -0.7679 0.3261 -0.1294 -0.9729 0.2223 -0.0384 0.4380 0.4493 -0.0286 -0.1453 57 N12 2pz 0.0972 -0.0300 0.1507 0.1158 -0.1636 0.0897 0.0197 -0.0146 -0.1059 0.0615 58 N12 2pz 0.2637 -0.0950 0.2590 0.5322 -0.8292 0.5373 0.8583 0.1833 -0.6750 0.8278 59 N3 2py -0.0740 -0.1748 -0.0088 -0.0256 0.1372 0.1000 -0.0398 -0.0052 0.0228 0.0819 60 N3 2py -0.1894 -0.5211 -0.1853 -0.0761 0.4980 0.4837 -0.1525 -0.1199 -0.0337 1.1632 61 N45 1s 0.0175 0.0029 -0.0502 -0.0273 -0.0169 0.0726 -0.0008 0.0233 -0.0169 -0.0079 62 N45 2px 0.0081 0.0765 0.0260 0.0387 0.1012 0.0317 0.0848 -0.0913 0.0221 0.0259 63 N45 2px -0.2244 0.2612 -0.0014 0.4243 0.1844 -0.0227 0.8335 -1.0727 0.4154 0.5081 64 N45 2py 0.0419 -0.0260 -0.0701 0.0013 -0.0390 -0.0693 -0.0188 0.0128 -0.0055 0.0206 65 N45 2py -0.0178 -0.1257 -0.1754 0.2494 -0.1143 -0.7507 0.0262 -0.0099 0.0497 0.2196 66 N45 2pz 0.0952 0.0254 -0.1943 0.0081 -0.0073 -0.0030 0.0366 0.0205 0.0821 0.0146 67 N45 2pz 0.3531 0.0624 -1.2582 0.0031 -0.5405 0.6954 0.3562 -0.3311 0.4439 0.2701 68 N6 2py 0.0142 0.0569 -0.0327 0.0724 0.0255 0.0213 -0.0730 0.0768 -0.0014 -0.0163 69 N6 2py 0.1558 0.2685 0.0026 0.2214 0.3235 -0.0083 -0.6737 0.8905 -0.2735 -0.3416 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2713 0.3552 0.7152 0.7895 0.8582 0.9976 1.1015 1.1997 1.2132 1.2276 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0009 -0.0183 0.0046 0.0167 0.0102 -0.0019 0.0022 0.0053 0.0042 -0.0012 2 FE1 2py -0.0068 -0.1337 0.0342 0.1249 0.0761 -0.0141 0.0166 0.0403 0.0319 -0.0089 3 FE1 2py 0.0082 -0.1422 -0.0155 -0.0723 -0.0267 0.0095 -0.0070 -0.0205 -0.0278 0.0079 4 FE1 2py -0.9734 2.2990 0.3393 0.2619 -0.1529 -0.1744 0.1570 -0.3823 0.2215 -0.0486 5 FE1 2py 0.2743 1.1963 -0.3641 -0.5425 -0.3200 0.2249 -0.0196 0.3621 -0.2635 0.0629 6 FE1 3d2- 0.0448 0.0124 -0.0496 -0.0079 -0.0752 0.4489 0.2215 -0.1032 0.0891 -0.0242 7 FE1 3d2- 0.0430 0.0191 0.1112 0.1688 0.2284 -0.9557 -0.5019 0.1962 -0.1798 0.0482 8 FE1 3d2- -1.0867 -0.8737 0.2332 -0.1831 -0.4086 1.2125 0.6065 0.0827 -0.2476 0.0943 9 FE1 3d1- 0.0301 0.0079 -0.0307 -0.1947 0.0401 -0.2800 -0.0628 -0.1867 0.1633 -0.0513 10 FE1 3d1- 0.0138 0.0472 0.1063 0.5803 0.0283 0.5498 0.1009 0.3805 -0.3739 0.1153 11 FE1 3d1- 0.3179 -2.2379 -0.4273 -0.7742 -0.2245 -0.7159 -0.2482 0.0561 0.2470 -0.1016 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0004 13 FE1 4f2- -0.0017 -0.0041 -0.0007 -0.0007 -0.0015 0.0015 -0.0009 0.0000 -0.0022 0.0006 14 FE1 4f1- 0.0001 -0.0029 0.0007 -0.0026 0.0012 -0.0004 0.0016 0.0014 -0.0014 0.0003 15 FE2 2py -0.0140 0.0128 -0.0190 0.0041 0.0064 -0.0062 0.0030 0.0060 0.0030 -0.0006 16 FE2 2py -0.1039 0.0958 -0.1438 0.0311 0.0485 -0.0477 0.0231 0.0462 0.0232 -0.0049 17 FE2 2py -0.0617 0.0661 0.0954 -0.0214 -0.0355 0.0258 -0.0401 -0.0474 -0.0100 0.0028 18 FE2 2py 0.7019 -2.0507 -0.4115 -0.1935 0.0792 0.1212 0.4647 -0.0908 0.1120 -0.0324 19 FE2 2py 1.0646 -0.7637 0.6518 0.1336 -0.3347 0.1522 -0.2627 0.0051 -0.3471 0.0624 20 FE2 3d2- 0.0415 0.0198 0.0266 0.1486 -0.4154 -0.2060 0.2457 0.0933 0.0249 -0.0119 21 FE2 3d2- 0.0118 -0.0161 -0.2054 -0.2901 1.0197 0.4657 -0.5874 -0.2398 -0.0421 0.0270 22 FE2 3d2- -1.1090 -0.0287 0.1311 0.1097 -1.4959 -0.3493 0.2068 0.5267 0.5300 -0.1657 23 FE2 3d1- -0.0345 -0.0194 -0.1974 0.1342 -0.2507 0.0733 -0.3910 -0.1206 0.1275 -0.0308 24 FE2 3d1- -0.0378 0.0556 0.6429 -0.3509 0.5056 -0.1367 0.9408 0.2917 -0.3332 0.0807 25 FE2 3d1- 1.4037 -1.8261 -0.9787 0.2332 -0.6760 -0.2112 -0.2488 0.1885 0.6123 -0.1846 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0004 0.0013 0.0040 27 FE2 4f2- 0.0033 -0.0016 -0.0017 -0.0006 0.0017 -0.0011 0.0026 0.0017 0.0028 -0.0009 28 FE2 4f1- -0.0021 0.0023 0.0020 -0.0014 -0.0003 -0.0016 -0.0029 -0.0011 0.0013 -0.0006 29 H23 1s -0.0205 0.0001 -0.1400 0.2499 0.0969 0.0740 -0.5156 1.1380 -0.7502 0.1507 30 H23 1s -1.0585 -0.3585 0.1547 -0.3418 0.3020 -0.4912 1.4069 -2.4461 1.7948 -0.3939 31 O1 2py -0.0181 -0.0065 -0.0798 0.1747 -0.0785 0.1009 0.0397 -0.0020 -0.0413 -0.0226 32 O1 2py 0.0151 -0.0165 0.0824 -0.1819 0.0499 -0.0855 -0.0767 -0.0293 0.0005 0.0564 33 O1 2py 0.1114 0.0091 -0.2079 0.1561 0.9415 -0.4655 -0.1500 -0.2895 0.1401 -0.2079 34 O1 3d2- -0.0104 -0.0074 -0.0129 0.0323 -0.0452 0.0433 0.0052 0.0037 0.0084 -0.0055 35 O1 3d1- -0.0037 0.0086 -0.0210 -0.0060 -0.0291 -0.0469 -0.0167 0.0017 -0.0007 -0.0169 36 O23 1s -0.1065 -0.0612 -0.0177 0.0256 0.0073 0.0388 -0.2251 0.0959 -0.1039 0.0255 37 O23 1s 1.7056 0.8538 -0.2761 0.3286 0.1950 -0.0277 -0.0967 0.2630 -0.2229 0.0337 38 O23 2px -0.0123 -0.0031 0.1143 -0.2075 0.0946 -0.1385 -0.0068 0.1189 -0.1421 -0.0492 39 O23 2px -0.0397 0.0710 -0.0225 0.0638 -0.0690 0.0243 0.3674 -0.0979 0.2791 0.0481 40 O23 2px -1.7204 -0.7365 0.2188 -0.1380 -0.7851 0.2224 0.8178 -0.5680 0.5136 -0.4114 41 O23 2py -0.0663 -0.0410 0.0405 -0.0175 -0.0017 -0.0386 0.0746 0.1962 -0.2233 0.0765 42 O23 2py -0.0369 0.0671 0.1193 -0.2396 -0.0183 -0.1243 0.4761 -0.2240 0.3334 -0.1429 43 O23 2py -2.7536 -1.0382 -0.0175 0.0520 0.5504 -0.5587 1.1181 -1.5461 1.4399 -0.1587 44 O23 2pz -0.1098 0.2459 -0.0865 -0.0640 0.0322 0.1635 -0.1428 -0.1497 0.0460 -0.0180 45 O23 2pz -0.3236 0.8148 -0.0708 -0.0306 -0.0569 0.0215 -0.2658 -0.2076 0.2749 -0.0598 46 O23 2pz -0.4144 1.0424 -0.7684 -0.2991 -0.7403 -0.9704 -0.1635 0.3640 0.3166 -0.1417 47 O23 3d2- 0.0053 0.0047 -0.0352 0.0659 -0.0165 0.0472 -0.0877 0.1558 -0.0802 0.0209 48 O23 3d1- 0.0034 -0.0066 0.0253 0.0157 -0.0140 -0.0567 0.0707 0.0790 -0.0492 0.0291 49 O23 3d0 -0.0132 -0.0070 0.0071 -0.0213 0.0462 -0.0381 -0.0150 -0.0870 0.0646 -0.0130 50 O23 3d1+ 0.0059 -0.0136 0.0386 0.0158 0.0249 0.0207 0.0599 0.0414 -0.0409 -0.0177 51 O23 3d2+ -0.0148 -0.0097 0.0058 -0.0013 -0.0414 0.0216 0.0563 -0.0848 0.0576 -0.0053 52 N12 1s 0.0373 0.0860 0.0382 0.1374 0.0663 -0.0188 -0.0039 -0.0253 0.0224 -0.0058 53 N12 2px 0.0506 0.0315 -0.1322 -0.4509 -0.2086 -0.0721 -0.0911 0.2599 0.0920 0.2339 54 N12 2px 0.1774 0.0115 0.1122 0.4821 0.2329 -0.3845 -0.1144 -0.2345 0.1008 -0.1682 55 N12 2py 0.0167 0.0671 -0.1589 -0.5429 -0.3051 0.0506 -0.0252 0.2141 -0.2471 -0.0767 56 N12 2py -0.4671 -0.1355 0.4110 1.1575 0.3893 -0.2335 -0.0407 -0.1469 0.1855 0.0313 57 N12 2pz 0.0851 0.1027 -0.1971 -0.5026 -0.2085 0.1941 0.0260 0.0602 -0.2446 0.0621 58 N12 2pz -0.3867 0.5764 0.3974 0.9759 0.4125 0.0276 0.0490 -0.1744 0.1394 -0.0178 59 N3 2py -0.0347 0.0138 0.0353 0.1166 0.0298 0.0803 0.0590 -0.0941 -0.1004 0.1538 60 N3 2py -0.3894 -0.0558 0.1111 0.1653 -0.0044 0.2204 0.0837 0.1137 -0.0493 -0.0426 61 N45 1s 0.0859 -0.0483 -0.1433 0.0252 0.0460 -0.0218 0.0286 0.0056 0.0179 -0.0028 62 N45 2px 0.0571 0.0241 0.4809 -0.1073 -0.0601 0.1891 -0.2509 0.3708 0.3254 -1.0823 63 N45 2px -0.0394 0.1729 -0.5067 -0.0035 0.5467 0.0439 0.1071 -0.4702 -0.2990 0.8555 64 N45 2py 0.0618 -0.0419 0.5648 -0.1023 -0.2002 0.2320 -0.3275 0.0598 0.0481 0.4806 65 N45 2py -0.4981 -0.1343 -1.2438 0.1364 0.4014 -0.0207 0.0760 -0.1354 0.1875 -0.4022 66 N45 2pz -0.1486 0.0234 -0.5405 0.0231 0.2220 -0.0361 0.3394 0.5767 0.4051 -0.1989 67 N45 2pz -0.1057 0.5803 1.1197 -0.1372 -0.1089 0.1262 -0.1438 -0.4050 -0.6246 0.2353 68 N6 2py -0.0135 -0.0321 -0.1327 0.0404 -0.0481 -0.0514 0.0462 -0.3418 -0.6672 -0.4214 69 N6 2py -0.2052 -0.1939 -0.1791 0.0696 -0.2712 -0.0470 -0.0514 0.3799 0.6640 0.2800 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2593 1.2662 1.2892 1.2993 1.3137 1.3209 1.3375 1.4228 1.4631 2.2084 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0011 -0.0004 -0.0071 -0.0030 -0.0007 0.0061 0.0052 0.0383 0.0089 -0.0435 2 FE1 2py 0.0086 -0.0028 -0.0544 -0.0227 -0.0051 0.0467 0.0395 0.2948 0.0677 -0.3451 3 FE1 2py -0.0005 0.0040 0.0548 0.0370 0.0072 -0.0635 -0.0166 -0.2589 -0.0123 0.4264 4 FE1 2py -0.0842 -0.0199 -0.1413 -0.1291 -0.0084 0.3186 -0.1193 0.6874 -1.0763 -0.9844 5 FE1 2py 0.0575 0.0371 0.0729 -0.3149 -0.1249 -0.2381 -0.1852 0.0750 0.1596 -0.2847 6 FE1 3d2- -0.0663 -0.0045 -0.2565 -0.0942 -0.0315 -0.0583 0.0738 0.0082 -0.0322 -0.0236 7 FE1 3d2- 0.1228 0.0103 0.6291 0.2768 0.0914 0.1059 -0.1675 -0.2585 0.1566 0.1105 8 FE1 3d2- 0.2862 -0.0718 -1.0076 0.2845 0.2038 0.3946 0.3869 0.3033 0.4055 0.1740 9 FE1 3d1- -0.2025 -0.0130 -0.2178 -0.2586 -0.0988 0.0910 0.1003 0.0335 0.0415 -0.0544 10 FE1 3d1- 0.4290 0.0343 0.5146 0.6487 0.2368 -0.3329 -0.2123 -0.4280 -0.0038 0.2460 11 FE1 3d1- -0.3469 0.0281 0.4365 -0.5638 -0.3346 -0.1683 0.1699 -0.0811 0.6702 0.2743 12 FE1 4f3- -0.0002 0.0093 0.0003 -0.0008 0.0014 0.0006 0.0007 -0.0002 0.0004 -0.0004 13 FE1 4f2- 0.0006 -0.0004 0.0041 0.0006 0.0000 0.0047 -0.0014 -0.0126 0.0075 0.0099 14 FE1 4f1- 0.0008 0.0002 0.0006 0.0009 0.0004 -0.0041 -0.0029 -0.0120 -0.0048 0.0103 15 FE2 2py 0.0001 0.0001 -0.0085 0.0002 0.0006 0.0059 0.0090 0.0436 0.0109 0.1211 16 FE2 2py 0.0010 0.0006 -0.0660 0.0014 0.0047 0.0455 0.0698 0.3401 0.0857 0.9763 17 FE2 2py 0.0075 0.0012 0.0561 -0.0117 -0.0094 -0.0631 -0.0704 -0.3244 -0.1433 -1.2296 18 FE2 2py 0.0043 -0.0203 0.0956 0.1243 0.0534 0.2019 0.0984 0.2733 1.3006 1.2872 19 FE2 2py -0.3133 0.0075 -0.2585 0.0440 0.0186 -0.1384 0.1243 0.1788 -0.0775 0.3956 20 FE2 3d2- -0.0250 0.0030 -0.0196 -0.0408 -0.0280 -0.0483 0.0527 0.0088 0.0422 0.0544 21 FE2 3d2- 0.0944 -0.0068 0.0786 0.1027 0.0747 0.1044 -0.2001 -0.1764 -0.2651 -0.1360 22 FE2 3d2- -0.1084 -0.0246 0.1525 -0.5961 -0.3232 0.3313 0.3392 0.4278 -0.1616 -0.5013 23 FE2 3d1- -0.0214 0.0043 0.0414 -0.0023 -0.0058 -0.0667 -0.0255 -0.0461 -0.0187 -0.0113 24 FE2 3d1- 0.0257 -0.0155 -0.1396 0.0391 0.0343 0.2621 0.1264 0.3550 0.2815 0.0383 25 FE2 3d1- -0.1704 -0.0040 0.4587 -0.2223 -0.1540 0.0919 0.0746 -0.1213 0.6671 0.3862 26 FE2 4f3- -0.0007 0.0088 0.0001 0.0003 -0.0007 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0010 0.0004 -0.0019 0.0008 -0.0002 -0.0060 0.0031 0.0095 0.0155 0.0121 28 FE2 4f1- -0.0034 0.0001 -0.0002 -0.0011 -0.0007 -0.0045 -0.0010 -0.0142 -0.0046 -0.0028 29 H23 1s -0.1503 0.0050 -0.7052 -0.5930 -0.2428 0.0427 0.4293 0.3982 0.1314 -0.1667 30 H23 1s 0.1048 -0.0494 1.2627 1.1974 0.5866 0.5926 -0.9259 1.2689 0.2033 -0.4130 31 O1 2py 0.0113 -0.6311 0.0498 -0.0858 0.1109 0.7197 -0.0229 -0.1572 0.0042 -0.0010 32 O1 2py -0.0070 0.8603 -0.0220 0.1033 -0.1572 -1.1567 0.0352 0.1560 -0.0334 0.0031 33 O1 2py -0.0653 -0.5746 0.3336 0.2811 0.0333 0.2291 -0.4101 -0.5420 -0.1272 0.0109 34 O1 3d2- 0.0130 0.0151 0.0040 0.0263 -0.0039 -0.0731 -0.0045 -0.0034 -0.0110 -0.1758 35 O1 3d1- -0.0031 0.0024 0.0130 -0.0140 0.0064 0.0067 0.0000 0.0015 -0.0225 -0.3795 36 O23 1s 0.0398 0.0220 0.0755 0.0388 0.0011 -0.1982 -0.0351 -0.1196 -0.0028 0.3616 37 O23 1s -0.2081 0.0147 -0.2545 -0.2457 -0.0833 -0.0996 -0.0167 -0.3415 -0.0574 0.7783 38 O23 2px -0.0945 -0.9427 -0.0975 -0.1996 0.0293 -0.8609 0.0749 -0.4680 -0.1355 0.1187 39 O23 2px -0.0353 1.2213 -0.2049 0.0454 -0.0602 1.5489 0.0311 1.1876 0.3389 -0.3144 40 O23 2px 0.1736 -0.9993 0.0428 0.2523 -0.1490 0.0486 0.0747 0.6413 0.1420 -0.1941 41 O23 2py -0.1606 0.5441 -0.2281 -0.2544 -0.1919 0.2419 0.0248 -1.1673 -0.2281 0.2021 42 O23 2py -0.0432 -0.7516 -0.1958 -0.0296 0.1253 -0.0099 0.1895 2.4292 0.5278 -0.5320 43 O23 2py 0.0808 0.4809 0.7355 0.7273 0.5075 0.7138 -0.5448 -0.0428 -0.0491 -0.3456 44 O23 2pz -0.1670 -0.0028 -0.0587 0.1446 0.0407 -0.0582 0.2389 -0.3268 1.3571 0.0251 45 O23 2pz 0.0846 -0.0055 -0.2398 -0.5900 -0.1853 0.1192 -0.3981 0.6146 -2.6493 -0.5095 46 O23 2pz -0.6499 0.0353 0.9436 -0.0935 -0.2370 -0.0999 0.4995 -0.2770 0.7512 -1.1741 47 O23 3d2- 0.0060 -0.0080 -0.0683 -0.0394 -0.0054 -0.0096 0.0457 0.1080 0.0199 -0.0381 48 O23 3d1- 0.0406 0.0000 0.0775 0.0623 0.0088 -0.0004 -0.0126 -0.0325 0.1694 -0.5142 49 O23 3d0 0.0204 -0.0032 0.0900 0.0716 0.0335 0.0318 -0.0618 -0.0906 -0.0265 0.2161 50 O23 3d1+ 0.0323 0.0041 0.0339 0.0357 0.0353 -0.0098 0.0000 -0.0207 0.1215 0.0749 51 O23 3d2+ 0.0101 -0.0123 0.0486 0.0390 0.0279 -0.0826 -0.0263 -0.0654 -0.0246 -0.1414 52 N12 1s -0.0115 0.0007 -0.0072 0.0153 0.0043 -0.0189 0.0090 -0.0194 -0.0141 0.0021 53 N12 2px 0.1515 -0.1987 -0.4665 0.9092 -0.5590 0.1461 -0.1248 -0.0385 -0.0591 -0.0197 54 N12 2px -0.1511 0.2248 0.6927 -0.6752 0.4008 -0.3118 -0.0029 -0.0273 -0.1981 0.0048 55 N12 2py 0.1606 0.1045 -0.0334 -0.3003 0.6270 0.0163 -0.7623 0.0547 0.1645 0.0104 56 N12 2py -0.0432 -0.1015 0.2321 0.5564 -0.3903 -0.1049 0.6972 -0.2248 -0.2500 -0.0005 57 N12 2pz 0.0482 0.0196 0.8260 -0.1640 -0.3027 0.0670 0.7044 0.0495 -0.0772 -0.0011 58 N12 2pz 0.1143 -0.0366 -0.6708 0.4550 0.4097 0.1606 -0.6469 -0.0399 -0.2674 -0.0668 59 N3 2py -0.0868 -0.0702 0.2157 -0.2833 -0.6709 -0.0453 -0.5470 0.0758 0.1539 0.0217 60 N3 2py 0.1275 0.0613 -0.3531 0.3612 0.5813 0.1649 0.5593 -0.1030 0.0291 -0.0041 61 N45 1s 0.0131 0.0014 0.0117 0.0027 0.0007 -0.0162 -0.0094 -0.0203 0.0036 -0.0014 62 N45 2px 0.0705 0.0161 0.0913 -0.0173 -0.2669 0.0909 -0.0639 -0.0205 0.0269 0.0439 63 N45 2px 0.0410 0.0590 -0.0898 0.2270 0.3531 -0.2641 -0.0377 -0.1383 0.1147 0.1375 64 N45 2py -0.8735 -0.0159 0.1507 0.1629 0.2284 0.0726 -0.0648 0.0995 -0.0878 0.0589 65 N45 2py 0.9088 -0.0192 -0.0537 -0.1577 -0.2171 -0.1461 -0.0361 -0.2759 0.0558 -0.0733 66 N45 2pz -0.7733 0.0070 0.2945 0.1679 0.0675 -0.0422 -0.1572 -0.0209 -0.0350 -0.0584 67 N45 2pz 0.5885 0.0061 -0.5169 -0.0979 -0.0234 -0.1202 0.1678 0.1348 -0.2807 -0.0604 68 N6 2py -0.3531 0.0158 -0.0670 0.2708 -0.0257 -0.0036 -0.0313 0.0702 -0.0613 -0.0057 69 N6 2py 0.3061 0.0123 0.1049 -0.4375 -0.0644 0.1261 0.0695 -0.0240 -0.0785 -0.1620 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2395 2.2471 2.2784 2.3187 2.4411 2.5638 2.6801 2.7292 3.0803 4.9550 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0001 -0.0067 0.0011 0.0827 0.0356 -0.0910 0.0342 -0.0763 -0.0261 0.0011 2 FE1 2py 0.0009 -0.0525 0.0087 0.6594 0.2849 -0.7334 0.2782 -0.6203 -0.2159 0.0103 3 FE1 2py 0.0019 0.0585 -0.0094 -0.8078 -0.3777 0.9663 -0.3250 0.7322 0.1891 -0.0151 4 FE1 2py -0.1281 0.1594 -0.0340 0.6360 0.9005 -1.1623 0.1980 0.1991 0.8037 -0.0035 5 FE1 2py -0.0328 0.0390 -0.0063 0.1964 0.1918 -0.2892 0.1153 0.0331 0.1053 0.0070 6 FE1 3d2- -0.0098 0.0103 0.0040 0.0996 -0.0064 0.0168 -0.0340 0.0782 0.0346 -0.0002 7 FE1 3d2- 0.0458 -0.0623 -0.0067 -0.2613 -0.0352 -0.0280 0.0945 -0.3608 -0.2417 0.0044 8 FE1 3d2- 0.0756 -0.1173 -0.0079 -0.3818 -0.0173 0.2852 -0.0415 0.1751 -0.2605 0.0013 9 FE1 3d1- 0.0180 -0.0349 -0.0032 -0.0132 0.0409 -0.0611 -0.0531 0.0748 0.1193 0.0015 10 FE1 3d1- -0.0156 0.0390 0.0135 0.0162 -0.1844 0.1512 0.1304 -0.4276 -0.5714 0.0063 11 FE1 3d1- 0.1222 -0.2154 0.0224 -0.0552 -0.4028 0.5728 -0.2258 -0.0338 -0.2557 -0.0075 12 FE1 4f3- -0.0052 -0.0029 0.0058 -0.0004 0.0002 0.0001 -0.0002 -0.0001 -0.0004 -0.0045 13 FE1 4f2- 0.0057 -0.0095 0.0000 -0.0155 -0.0062 0.0064 0.0069 -0.0314 -0.0582 0.0090 14 FE1 4f1- 0.0027 -0.0047 0.0007 0.0021 -0.0083 0.0027 0.0009 -0.0154 -0.0381 0.0107 15 FE2 2py 0.0118 -0.0162 0.0069 0.0247 -0.0775 -0.0432 -0.0253 -0.0059 -0.0102 0.0001 16 FE2 2py 0.0950 -0.1307 0.0560 0.2001 -0.6317 -0.3544 -0.2095 -0.0478 -0.0867 0.0011 17 FE2 2py -0.1165 0.1576 -0.0712 -0.2420 0.8348 0.4231 0.1955 0.0900 0.0480 -0.0014 18 FE2 2py 0.0592 -0.0222 0.0639 -0.1887 -1.1089 0.3314 0.5792 -0.0238 0.5688 -0.0117 19 FE2 2py 0.0113 0.0059 0.0169 -0.0648 -0.2725 0.0326 0.1425 0.0654 0.1009 0.0016 20 FE2 3d2- -0.0045 0.0081 0.0016 0.0231 0.0510 0.0548 0.0666 -0.0116 0.0191 0.0007 21 FE2 3d2- 0.0255 -0.0484 -0.0031 -0.0317 -0.1325 -0.2305 -0.3058 0.0073 -0.1474 -0.0014 22 FE2 3d2- 0.0376 -0.0953 -0.0208 -0.0870 0.0943 0.1228 -0.0449 0.1222 -0.2192 -0.0108 23 FE2 3d1- -0.0162 0.0261 -0.0004 0.0382 0.0348 -0.0648 -0.1031 0.0437 -0.0874 0.0015 24 FE2 3d1- 0.0240 -0.0295 -0.0013 -0.1611 -0.0719 0.3246 0.4701 -0.0616 0.4148 -0.0093 25 FE2 3d1- -0.0358 0.1013 0.0232 -0.1101 -0.6593 0.0267 0.1944 0.0646 0.1898 -0.0101 26 FE2 4f3- -0.0047 -0.0025 -0.0041 0.0003 -0.0003 -0.0004 0.0001 0.0000 0.0002 0.5651 27 FE2 4f2- -0.0048 0.0095 0.0002 -0.0009 0.0025 0.0195 0.0378 -0.0020 0.0510 -0.4356 28 FE2 4f1- 0.0025 -0.0054 0.0002 0.0084 0.0047 -0.0159 -0.0221 -0.0047 -0.0383 -0.7005 29 H23 1s -0.0049 0.0147 -0.0143 -0.2092 0.0576 0.0437 0.7083 0.9962 -0.6852 -0.0091 30 H23 1s 0.1769 -0.3417 -0.0334 -0.4709 0.2178 0.6965 -0.5996 -0.1750 -0.1796 -0.0484 31 O1 2py 0.0067 0.0133 -0.0017 -0.0418 -0.0316 -0.0615 0.0402 0.0011 0.0817 -0.0027 32 O1 2py 0.0171 -0.0447 0.0062 0.1081 0.0842 0.1990 -0.1484 -0.0232 -0.2846 0.0070 33 O1 2py -0.1495 0.0314 0.0071 0.0062 0.0449 0.1151 -0.1869 -0.1589 -0.0337 0.0040 34 O1 3d2- 0.7582 -0.1703 -0.0453 -0.3694 -0.1802 -0.3437 0.1808 -0.0014 0.2688 -0.0023 35 O1 3d1- 0.0102 0.0274 0.5924 0.2426 -0.6396 0.2287 0.0667 -0.0313 -0.0099 -0.0023 36 O23 1s -0.6016 1.1398 0.0186 0.4841 -0.1405 -0.6259 1.0521 0.3656 2.4730 -0.0025 37 O23 1s -0.8863 1.6862 0.0532 1.0776 -0.3965 -1.6312 1.8934 0.4405 4.3962 0.0063 38 O23 2px 0.0429 -0.0478 0.0117 0.1707 -0.0354 -0.1024 -0.1100 -0.1702 -0.1455 0.0264 39 O23 2px -0.0440 0.0958 -0.0264 -0.4137 0.0903 0.1612 0.5112 0.6814 0.5434 -0.0638 40 O23 2px -0.0656 -0.3117 -0.0010 -0.2620 0.0711 0.3292 -0.2248 0.0192 -0.2612 -0.0007 41 O23 2py 0.0358 -0.0863 0.0189 0.2107 -0.1223 -0.3023 -0.1110 -0.2935 -0.0905 0.0079 42 O23 2py -0.0447 0.0808 -0.0464 -0.5027 0.3165 0.6788 0.5930 1.1362 0.3763 -0.0338 43 O23 2py 0.2059 -0.1534 -0.0398 -0.4106 0.2396 0.8006 -0.7766 -0.2881 -0.5312 -0.0369 44 O23 2pz 0.0089 -0.0131 0.0019 -0.0376 -0.0456 0.1337 0.1976 -0.1720 -0.0437 0.0133 45 O23 2pz -0.0514 0.0518 -0.0218 0.2824 0.4400 -0.6362 -0.6799 0.5945 0.2016 -0.0245 46 O23 2pz -0.0545 0.0186 -0.0316 0.4506 0.5346 -0.3748 -0.0246 -0.1095 -0.0331 -0.0003 47 O23 3d2- -0.1921 -0.8783 0.0414 0.0662 0.1166 0.2930 -0.4483 -0.5451 0.9211 -0.0044 48 O23 3d1- -0.0444 -0.0313 -0.5691 0.4389 -0.3008 -0.3869 -0.7989 0.7009 0.1315 -0.0056 49 O23 3d0 0.3156 -0.6306 0.0425 0.6923 0.2810 0.2811 0.6199 0.7416 -0.0609 0.0028 50 O23 3d1+ 0.0504 0.0267 0.9802 -0.1124 0.6144 -0.4957 -0.5408 0.4399 0.0871 0.0058 51 O23 3d2+ -0.7792 -0.6287 0.0365 -0.5268 -0.2899 -0.5772 0.4728 0.3117 -0.2180 -0.0070 52 N12 1s 0.0007 -0.0011 0.0000 -0.0010 0.0004 -0.0012 0.0015 -0.0050 -0.0116 -0.0090 53 N12 2px -0.0119 -0.0055 0.0325 0.0120 0.0300 -0.0405 0.0183 -0.0365 -0.0297 -0.0004 54 N12 2px 0.0189 0.0365 -0.0536 0.1646 -0.0562 -0.0484 0.0163 -0.0563 0.0891 -0.0023 55 N12 2py 0.0164 -0.0167 -0.0181 0.0326 0.0236 -0.0542 0.0385 -0.0706 -0.0447 -0.0009 56 N12 2py -0.0347 0.0240 0.0322 -0.0909 -0.0387 0.0758 0.0028 -0.0666 -0.1152 0.0022 57 N12 2pz 0.0145 -0.0294 0.0011 0.0400 0.0340 -0.0450 0.0279 -0.0534 -0.0399 -0.0020 58 N12 2pz -0.0651 0.1245 -0.0113 -0.0691 0.1211 -0.2189 0.0857 0.0040 0.1392 0.0052 59 N3 2py -0.0007 -0.0130 0.0211 0.0027 -0.0139 0.0081 0.0036 -0.0036 0.0035 -0.0003 60 N3 2py 0.0241 0.0095 -0.0445 -0.1808 0.0296 0.0799 -0.0136 0.0151 -0.1356 0.0024 61 N45 1s 0.0011 -0.0021 0.0002 0.0019 -0.0018 -0.0028 -0.0041 0.0006 -0.0102 -0.0054 62 N45 2px -0.0071 -0.0159 -0.0230 0.0021 -0.0548 -0.0176 -0.0247 0.0045 -0.0226 0.0051 63 N45 2px 0.0279 0.0390 0.0537 0.0819 0.0543 -0.0714 0.0070 -0.0470 0.0706 -0.0105 64 N45 2py 0.0219 -0.0203 0.0201 0.0328 -0.0612 -0.0537 -0.0418 0.0062 -0.0262 -0.0014 65 N45 2py -0.0384 0.0173 -0.0334 -0.0462 0.0280 -0.0190 -0.1156 0.0199 -0.1005 0.0059 66 N45 2pz -0.0196 0.0349 -0.0048 -0.0313 0.0494 0.0333 0.0374 -0.0071 0.0320 0.0029 67 N45 2pz 0.0388 -0.0831 -0.0043 0.0688 0.2572 0.0162 -0.0774 -0.0048 -0.1144 -0.0014 68 N6 2py -0.0055 -0.0091 -0.0148 0.0150 0.0149 -0.0110 0.0007 -0.0007 0.0066 0.0001 69 N6 2py 0.0200 0.0098 0.0186 -0.0938 -0.0283 0.0511 -0.0647 0.0502 -0.1119 -0.0054 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9609 5.0141 5.2183 5.2304 5.2927 5.5765 5.6638 40.1098 40.4664 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 0.0000 0.0017 0.0010 0.0031 0.0482 1.2427 2 FE1 2py 0.0074 0.0293 -0.0001 0.0004 0.0162 0.0092 0.0302 0.0287 0.7954 3 FE1 2py -0.0110 -0.0440 0.0001 -0.0074 -0.0093 -0.0215 -0.0434 -0.0088 -0.4209 4 FE1 2py 0.0001 0.0451 0.0007 -0.0066 -0.2908 0.3130 0.0454 -0.1242 0.2364 5 FE1 2py 0.0100 -0.0080 -0.0038 0.0010 -0.0111 0.1612 -0.1563 -0.0354 0.0613 6 FE1 3d2- -0.0002 -0.0015 0.0000 0.0018 -0.0144 0.0054 0.0064 -0.0004 -0.0012 7 FE1 3d2- 0.0034 0.0204 -0.0008 -0.0030 0.0844 -0.0270 -0.0598 0.0072 0.0102 8 FE1 3d2- -0.0036 -0.0327 0.0046 -0.0146 0.0298 0.0756 0.3483 0.0232 -0.0604 9 FE1 3d1- 0.0012 -0.0029 0.0000 -0.0028 -0.0244 0.0046 0.0098 -0.0033 -0.0014 10 FE1 3d1- 0.0036 0.0370 -0.0003 0.0128 0.1370 -0.0232 -0.0882 0.0248 0.0146 11 FE1 3d1- -0.0028 -0.0291 -0.0021 0.0080 0.1049 -0.3056 0.4307 0.0548 -0.0895 12 FE1 4f3- 0.0068 0.0003 1.0000 0.0051 0.0024 0.0007 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0060 0.0699 -0.0006 0.4906 -0.8668 0.0219 -0.0280 -0.0014 -0.0004 14 FE1 4f1- 0.0072 0.0744 0.0055 -0.8707 -0.4847 0.0276 -0.0018 -0.0017 -0.0003 15 FE2 2py 0.0002 0.0004 0.0000 0.0011 0.0027 0.0021 0.0021 1.2426 -0.0493 16 FE2 2py 0.0014 0.0039 0.0002 0.0108 0.0257 0.0210 0.0211 0.7954 -0.0337 17 FE2 2py -0.0015 0.0091 -0.0005 -0.0151 -0.0370 -0.0266 -0.0377 -0.4201 0.0241 18 FE2 2py -0.0076 -0.2679 0.0026 -0.0212 0.0032 -0.1095 0.2743 0.2350 -0.1349 19 FE2 2py -0.0030 -0.0094 0.0039 0.0105 -0.0120 -0.2123 0.0710 0.0602 -0.0400 20 FE2 3d2- 0.0006 -0.0116 -0.0001 -0.0012 -0.0037 0.0035 0.0073 -0.0009 -0.0003 21 FE2 3d2- -0.0017 0.0670 0.0002 0.0097 0.0305 -0.0423 -0.0482 0.0078 0.0057 22 FE2 3d2- -0.0025 0.0276 -0.0039 0.0011 -0.0175 0.2600 0.2301 -0.0562 0.0214 23 FE2 3d1- 0.0011 0.0215 -0.0001 0.0000 0.0070 -0.0068 -0.0073 0.0010 0.0032 24 FE2 3d1- -0.0064 -0.1143 0.0008 -0.0142 -0.0543 0.0699 0.0533 -0.0121 -0.0232 25 FE2 3d1- -0.0041 -0.1079 -0.0018 -0.0049 0.0106 -0.5313 0.0840 0.0909 -0.0626 26 FE2 4f3- -0.8250 -0.0031 0.0083 0.0001 -0.0001 0.0027 0.0008 0.0000 0.0000 27 FE2 4f2- -0.3015 0.8429 -0.0005 0.0231 0.0733 0.0241 0.0007 0.0002 0.0013 28 FE2 4f1- -0.4779 -0.5246 0.0006 -0.0212 -0.0643 -0.0091 0.0111 -0.0003 -0.0018 29 H23 1s -0.0058 -0.0146 0.0004 -0.0094 -0.0100 0.0445 0.0708 -0.0253 -0.0250 30 H23 1s -0.0355 -0.0684 -0.0007 -0.0679 -0.0944 0.0223 0.0269 -0.0571 -0.0532 31 O1 2py -0.0132 0.0002 0.0106 -0.0096 0.0011 0.0067 0.0138 0.0004 -0.0001 32 O1 2py 0.0266 0.0195 -0.0213 0.0228 0.0226 -0.0185 -0.0378 -0.0051 -0.0039 33 O1 2py -0.0132 0.0373 0.0140 -0.0022 0.0428 -0.0918 -0.1590 -0.0235 -0.0181 34 O1 3d2- -0.0056 -0.0124 0.0048 -0.0069 -0.0146 0.0018 0.0027 0.0027 0.0024 35 O1 3d1- -0.0053 -0.0044 -0.0042 0.0047 0.0025 0.0042 -0.0044 0.0042 -0.0040 36 O23 1s 0.0004 -0.2644 0.0021 -0.0147 -0.3283 -0.0668 -0.1185 -0.0006 -0.0041 37 O23 1s 0.0090 -0.4666 0.0041 -0.0138 -0.6051 -0.2146 -0.3790 0.0704 0.0678 38 O23 2px -0.0021 0.0389 0.0177 0.0226 0.0450 -0.0172 -0.0289 0.0145 0.0150 39 O23 2px -0.0042 -0.1592 -0.0341 -0.0645 -0.1981 0.0752 0.1218 -0.0437 -0.0456 40 O23 2px -0.0274 -0.0196 0.0246 -0.0199 -0.0168 0.1843 0.3150 -0.0193 -0.0218 41 O23 2py 0.0168 0.0682 -0.0108 0.0196 0.0800 -0.0166 -0.0224 0.0259 0.0259 42 O23 2py -0.0447 -0.2380 0.0221 -0.0657 -0.2977 0.0933 0.1355 -0.0858 -0.0869 43 O23 2py -0.0137 0.0455 -0.0153 -0.0380 0.0555 0.1380 0.2262 -0.0806 -0.0737 44 O23 2pz 0.0096 -0.0515 -0.0004 -0.0219 0.0404 -0.0197 0.0101 -0.0006 0.0025 45 O23 2pz -0.0187 0.1987 0.0013 0.0503 -0.1800 0.1127 -0.0536 -0.0509 0.0425 46 O23 2pz 0.0149 0.0108 -0.0127 -0.0122 0.0003 0.1195 -0.0465 -0.1557 0.1609 47 O23 3d2- 0.0015 -0.0413 -0.0044 -0.0070 -0.0580 0.0097 0.0144 -0.0047 -0.0067 48 O23 3d1- 0.0003 0.0636 0.0039 0.0089 -0.0645 0.0042 -0.0001 0.0036 -0.0088 49 O23 3d0 0.0022 -0.0270 0.0002 0.0062 -0.0259 0.0153 0.0243 -0.0039 -0.0048 50 O23 3d1+ -0.0030 0.0419 -0.0069 -0.0004 -0.0401 -0.0023 0.0051 -0.0028 -0.0004 51 O23 3d2+ 0.0027 0.0094 -0.0080 -0.0040 0.0166 -0.0036 -0.0051 0.0058 0.0066 52 N12 1s -0.0064 -0.0155 -0.0066 -0.0130 0.0444 0.3380 -1.4637 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0021 0.0077 0.0216 -0.0718 -0.0008 0.0057 54 N12 2px 0.0004 0.0120 -0.0175 0.0013 -0.0228 -0.0553 -0.0036 0.0032 0.0174 55 N12 2py -0.0007 -0.0008 -0.0031 0.0003 0.0170 0.0272 -0.1109 0.0013 0.0092 56 N12 2py 0.0010 0.0218 0.0096 -0.0012 0.0009 0.0165 -0.0397 -0.0082 -0.0043 57 N12 2pz -0.0010 0.0015 -0.0007 -0.0040 0.0117 0.0322 -0.0878 0.0009 0.0078 58 N12 2pz 0.0007 0.0139 0.0040 0.0056 -0.0584 0.0405 -0.0636 -0.0192 0.0279 59 N3 2py 0.0000 -0.0018 0.0028 -0.0018 0.0021 -0.0052 0.0068 0.0013 -0.0003 60 N3 2py 0.0009 0.0010 -0.0090 -0.0013 0.0193 0.0564 -0.0169 -0.0069 -0.0172 61 N45 1s -0.0089 0.0363 -0.0003 -0.0206 -0.0311 -1.4608 -0.3472 -0.0060 -0.0038 62 N45 2px -0.0028 0.0062 -0.0001 -0.0006 0.0017 -0.0746 -0.0124 0.0055 -0.0012 63 N45 2px 0.0128 -0.0194 -0.0002 -0.0022 0.0059 0.0272 -0.0559 0.0167 0.0036 64 N45 2py 0.0026 0.0161 0.0000 -0.0011 0.0002 -0.1100 -0.0242 0.0093 0.0005 65 N45 2py -0.0080 -0.0102 0.0007 0.0015 0.0197 -0.0536 -0.0067 -0.0067 -0.0067 66 N45 2pz 0.0025 -0.0099 -0.0003 0.0020 -0.0014 0.0939 0.0109 -0.0076 -0.0003 67 N45 2pz -0.0054 0.0583 0.0021 0.0017 -0.0067 0.0767 -0.0109 -0.0282 0.0211 68 N6 2py -0.0036 0.0024 0.0000 -0.0001 -0.0013 0.0087 -0.0015 -0.0001 0.0012 69 N6 2py 0.0094 0.0128 -0.0018 0.0028 0.0048 -0.0474 0.0454 -0.0179 -0.0064 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1129 2.3286 0.4610 0.9269 1.8382 3.6707 0.0627 0.0314 0.0629 0.0314 2px 2.0920 2.2004 0.0000 0.0000 1.5426 3.6393 0.6081 0.3509 0.5713 1.1755 2pz 2.2667 2.4466 0.0000 0.0000 1.6528 3.2902 1.2657 1.5784 1.1651 0.5905 3d0 1.9621 1.0444 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1127 1.2535 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0410 1.1122 0.0000 0.0000 0.0044 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0936 2.1843 0.0000 0.0000 1.9170 3.2587 1.8366 -0.0149 1.7482 -0.0179 3d2- 1.0299 1.1043 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1226 1.2274 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8341 14.9021 0.4610 0.9269 6.9576 13.8726 3.7731 1.9457 3.5475 1.7794 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17331997 0.00000000 -3.41431417 Total nuclear -0.00113384 0.00000000 1.38894860 Total 0.17218613 0.00000000 -2.02536557 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.42711417 0.00000000 1.02494862 -214.54010460 0.00000000 -454.00702023 Total nuclear 184.04612900 0.00000000 -0.00005337 184.03777158 0.00000000 456.86384218 Total -30.38098517 0.00000000 1.02489525 -30.50233302 0.00000000 2.85682194 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.84644825 0.00000000 1.53742292 119.67696260 0.00000000 -239.52341085 Total nuclear -136.40467788 0.00000000 -0.00008005 -136.41721400 0.00000000 272.82189189 Total -16.55822963 0.00000000 1.53734287 -16.74025140 0.00000000 33.29848104 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33259372 0.00025916 0.00107836 0.00137255 0.00155370 0.11951874 0.00161375 0.00142993 0.39628332 0.01463986 -0.00436234 0.00031756 0.01478872 -0.01546348 0.46708488 -0.02310864 -0.02226323 0.00406296 -0.00444011 0.00012395 0.46442545 symmetry species 2 -0.26936233 0.05952275 0.38075060 -0.04554600 -0.23526120 -0.24438661 0.20352830 -0.04609725 -0.07591994 0.39884476 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 -0.0017 -0.0033 -0.0017 -0.0035 0.0000 0.0000 0.0001 -0.0001 2px 0.0003 0.0003 0.0000 0.0000 -0.0027 0.0047 -0.0012 0.0007 -0.0001 -0.0010 2pz -0.0005 -0.0008 0.0000 0.0000 0.0083 0.0226 -0.0011 -0.0007 0.0024 -0.0021 3d0 0.0009 0.4215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.2175 -0.1881 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.3553 0.3556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0001 0.0000 0.0000 -0.0011 -0.0021 0.0008 0.0003 0.0048 0.0002 3d2- -0.1898 0.3034 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 3d1- -0.1121 0.2484 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.1627 1.1402 -0.0017 -0.0033 0.0028 0.0217 -0.0016 0.0003 0.0072 -0.0030 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1132 2.3283 0.4568 0.9243 1.8338 3.6681 0.0627 0.0314 0.0624 0.0305 2px 2.0910 2.2006 0.0000 0.0000 1.5303 3.6423 0.6077 0.3509 0.5650 1.1399 2pz 2.2659 2.4455 0.0000 0.0000 1.6135 3.2735 1.2657 1.5784 1.1552 0.5744 3d0 1.9639 1.6643 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.7957 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0430 1.1087 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0935 2.1842 0.0000 0.0000 1.9176 3.2519 1.8366 -0.0149 1.7359 -0.0179 3d2- 1.0300 1.1391 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1226 1.1988 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8375 15.0659 0.4568 0.9243 6.9022 13.8496 3.7727 1.9457 3.5185 1.7270 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18109854 0.00000000 -3.45334939 Total nuclear -0.00113384 0.00000000 1.38894860 Total 0.17996470 0.00000000 -2.06440079 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.94462942 0.00000000 1.77426612 -213.96435070 0.00000000 -452.94872144 Total nuclear 184.04612900 0.00000000 -0.00005337 184.03777158 0.00000000 456.86384218 Total -28.89850043 0.00000000 1.77421276 -29.92657912 0.00000000 3.91512074 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.51190665 0.00000000 2.66139919 118.98232473 0.00000000 -239.49423138 Total nuclear -136.40467788 0.00000000 -0.00008005 -136.41721400 0.00000000 272.82189189 Total -15.89277123 0.00000000 2.66131913 -17.43488928 0.00000000 33.32766051 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50011178 -0.00122323 0.00075259 -0.00123873 0.00088604 0.03037764 -0.00123672 0.00061314 -0.41128994 0.13893038 0.00234827 -0.00018524 -0.00671197 0.00904693 -0.03089706 0.01056289 0.03253158 -0.00770592 -0.00157661 -0.00241889 -0.03569391 symmetry species 2 0.43596336 -0.05978866 -0.21619557 0.04588892 0.23572785 0.41074684 -0.20389219 0.04545787 0.07627006 -0.23409605 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0016 0.0016 0.0015 0.0013 0.0001 0.0001 -0.0001 0.0001 2px 0.0004 0.0004 0.0000 0.0000 0.0024 -0.0012 0.0023 -0.0007 -0.0007 0.0034 2pz 0.0002 0.0002 0.0000 0.0000 0.0083 -0.0010 0.0039 0.0068 -0.0026 0.0016 3d0 0.0025 -0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4801 -0.0935 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4916 -0.2048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0002 0.0003 0.0000 0.0000 -0.0013 -0.0002 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4822 -0.2654 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4628 -0.2786 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9194 -0.9490 0.0016 0.0016 0.0111 -0.0008 0.0127 0.0060 -0.0078 0.0052 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.22 0.00 - Input processing : 0.69 0.00 - Create GUGA tables : 0.02 0.00 - Create determinant tables : 0.51 0.00 2) Wave function optimization : 10933.99 0.97 - transformation section : 8055.95 0.71 . AO=>MO integral transformation : 3159.53 0.28 . Fock-matrix generation : 3087.52 0.27 - CI optimization : 2757.29 0.24 . construct Hdiag : 2.39 0.00 . construct Hsel : 41.29 0.00 . Davidson diagonalization : 2550.39 0.23 .. sigma vector generation : 1979.21 0.18 .. HCSCE : 1.02 0.00 .. page_in/page_out : 262.39 0.02 . density matrix generation : 160.94 0.01 - orbital optimization : 120.13 0.01 3) Output section : 332.20 0.03 - Create/update the file RELAX : 323.66 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 8.53 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 11267.41 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 23.00 9048.70 26.00 10228.97 15 JOBIPH 1336.76 128.00 12053.08 384.00 12909.87 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 910.41 385.00 8987.34 102.00 2381.06 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 98333.0025173008.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 98915.0025206181.66 533.00 25814.62 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Jan 9 05:31:05 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Thu Jan 9 05:31:06 CET 2003 Input File: yannick.temp_interpret.23748 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 05:31:06 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 04:50:56 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.06614 4 H23 -2.45003 -4.24357 0.06614 5 O1 2.97462 0.00000 0.06614 6 O23 -1.48740 -2.57607 0.06614 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.06614 12 O23 -1.48740 2.57607 0.06614 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.667924 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8610 -4.5302 -3.2911 -3.2865 -2.9713 -2.9708 -1.5537 -1.5300 -0.9765 -0.8961 1 FE1 1s 0.0004 0.4306 -0.0006 0.0000 0.0006 -0.0009 0.0195 -0.0006 -0.0313 -0.0298 2 FE1 1s 0.0008 0.7578 -0.0005 0.0000 0.0016 -0.0026 0.0409 -0.0015 -0.0659 -0.0657 3 FE1 1s 0.0005 0.5167 -0.0027 0.0001 -0.0008 0.0020 0.0289 -0.0006 -0.0547 -0.0433 4 FE1 1s 0.0018 0.0259 0.0084 -0.0020 0.0029 -0.0059 -0.0657 0.0001 0.0634 -0.0051 5 FE1 1s -0.0076 -0.0157 0.0351 0.0022 -0.0020 0.0035 0.0158 0.0156 -0.0815 0.0802 6 FE1 1s -0.0001 0.0000 0.0041 0.0000 0.0005 -0.0015 0.0041 0.0007 0.0070 -0.0623 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.0967 -0.0541 -0.0001 -0.0049 0.0000 -0.0024 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6397 -0.3580 -0.0010 -0.0338 -0.0003 -0.0168 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3467 -0.1933 -0.0003 -0.0122 -0.0007 -0.0088 10 FE1 2px -0.0025 0.0002 -0.0005 -0.0038 -0.0054 -0.0031 0.0007 0.0219 0.0005 0.0136 11 FE1 2px 0.0007 0.0002 0.0002 -0.0006 0.0001 -0.0002 0.0012 -0.0073 -0.0010 0.0056 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0536 -0.0960 -0.0053 0.0002 0.0074 0.0027 13 FE1 2pz -0.0001 -0.0012 -0.0047 0.0001 0.3548 -0.6354 -0.0366 0.0010 0.0525 0.0189 14 FE1 2pz -0.0001 0.0000 -0.0027 0.0000 0.1963 -0.3503 -0.0152 0.0006 0.0229 -0.0030 15 FE1 2pz -0.0001 -0.0051 -0.0131 0.0012 0.0012 -0.0019 0.0147 -0.0005 -0.0102 0.1298 16 FE1 2pz 0.0010 0.0033 -0.0105 -0.0003 -0.0008 0.0025 -0.0079 -0.0034 0.0193 0.0834 17 FE1 3d0 -0.0011 -0.0061 0.0001 0.0000 -0.0013 0.0016 -0.0075 0.0037 0.1341 0.0033 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0001 -0.0019 0.0015 0.0551 -0.0086 19 FE1 3d0 0.0015 0.0025 -0.0013 -0.0007 0.0036 -0.0061 0.0002 -0.0032 0.0205 -0.1485 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0001 -0.0138 -0.0083 -0.0136 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 -0.0002 -0.0001 -0.0111 -0.0032 -0.0062 22 FE1 3d1+ 0.0037 0.0000 -0.0002 0.0008 0.0000 -0.0002 -0.0006 -0.0051 0.0009 -0.0087 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0001 0.0002 0.0105 0.0005 0.0056 24 FE1 3d2+ -0.0008 0.0000 0.0001 -0.0001 0.0004 0.0000 0.0006 0.0080 -0.0004 0.0026 25 FE1 3d2+ 0.0032 -0.0001 -0.0007 -0.0024 -0.0007 0.0000 -0.0006 -0.0021 -0.0005 -0.0118 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0018 -0.0020 -0.0005 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0037 0.0028 0.0001 0.0006 -0.0001 0.0004 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0009 0.0000 -0.0002 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0003 0.0007 30 FE2 1s 0.4361 -0.0005 0.0019 0.0000 0.0003 -0.0005 0.0209 -0.0005 -0.0502 0.0486 31 FE2 1s 0.7789 -0.0011 0.0031 0.0001 0.0001 -0.0002 0.0452 -0.0009 -0.1101 0.1020 32 FE2 1s 0.5028 -0.0003 0.0046 -0.0003 0.0022 -0.0036 0.0324 -0.0006 -0.0887 0.1056 33 FE2 1s 0.0092 -0.0017 -0.0090 0.0008 -0.0062 0.0103 -0.1035 0.0025 0.1977 -0.0865 34 FE2 1s 0.0029 0.0079 -0.0377 -0.0012 0.0022 -0.0031 0.0023 -0.0159 0.0161 -0.0590 35 FE2 1s 0.0009 0.0006 -0.0039 -0.0002 -0.0001 0.0007 -0.0017 -0.0009 0.0075 0.0362 36 FE2 2px -0.0001 0.0000 -0.0012 -0.1127 0.0001 0.0001 -0.0002 -0.0042 0.0001 -0.0026 37 FE2 2px -0.0004 0.0000 -0.0081 -0.7494 0.0007 0.0004 -0.0011 -0.0298 0.0005 -0.0184 38 FE2 2px 0.0005 0.0000 -0.0042 -0.3820 0.0005 0.0003 0.0000 -0.0087 -0.0004 -0.0076 39 FE2 2px 0.0019 -0.0001 0.0009 0.0026 -0.0001 -0.0002 0.0002 0.0253 0.0005 0.0218 40 FE2 2px -0.0049 0.0001 -0.0011 0.0012 -0.0002 -0.0001 -0.0009 0.0137 0.0039 0.0236 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0012 0.0006 -0.0011 0.0049 -0.0001 -0.0068 -0.0075 42 FE2 2pz -0.0022 0.0003 0.7476 -0.0082 0.0040 -0.0071 0.0345 -0.0010 -0.0492 -0.0542 43 FE2 2pz -0.0022 0.0000 0.3846 -0.0041 0.0020 -0.0035 0.0104 -0.0002 -0.0068 -0.0520 44 FE2 2pz 0.0002 -0.0027 -0.0156 0.0008 -0.0051 0.0086 -0.0413 -0.0002 0.0237 0.2638 45 FE2 2pz 0.0007 0.0020 -0.0112 -0.0004 0.0008 -0.0012 -0.0009 -0.0029 -0.0262 0.1451 46 FE2 3d0 0.0016 0.0007 -0.0005 0.0000 0.0001 -0.0001 -0.0020 0.0006 0.0284 0.0198 47 FE2 3d0 0.0017 -0.0002 -0.0026 -0.0001 -0.0023 0.0040 -0.0035 -0.0001 0.0195 0.0117 48 FE2 3d0 -0.0073 -0.0018 -0.0031 0.0041 -0.0017 0.0026 0.0030 0.0044 -0.0213 0.1441 49 FE2 3d1+ 0.0075 -0.0001 0.0009 0.0028 0.0000 0.0000 0.0024 0.0073 -0.0039 0.0144 50 FE2 3d1+ 0.0044 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0018 0.0065 -0.0025 0.0019 51 FE2 3d1+ 0.0063 -0.0002 0.0003 0.0028 0.0004 0.0003 0.0000 -0.0136 -0.0026 -0.0105 52 FE2 3d2+ 0.0071 -0.0001 0.0007 0.0010 0.0003 0.0002 0.0019 0.0036 -0.0044 0.0006 53 FE2 3d2+ 0.0040 -0.0001 0.0003 0.0006 0.0000 0.0000 0.0014 0.0029 -0.0026 -0.0012 54 FE2 3d2+ 0.0015 0.0001 0.0004 0.0013 -0.0005 -0.0003 0.0010 0.0010 0.0021 -0.0122 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 -0.0001 0.0001 0.0007 -0.0001 -0.0001 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0029 0.0000 0.0000 0.0001 0.0007 0.0000 0.0003 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0010 0.0002 0.0000 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0005 0.0000 59 H1 1s -0.0017 0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0597 0.1020 -0.1165 -0.0846 60 H1 1s -0.0026 -0.0008 0.0010 0.0011 0.0005 0.0001 -0.0002 0.0159 -0.0427 -0.0410 61 H23 1s 0.0022 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.1257 -0.0955 -0.2409 -0.0033 62 H23 1s 0.0026 -0.0018 0.0023 -0.0011 0.0002 -0.0007 -0.0028 -0.0154 -0.0905 -0.0414 63 O1 1s -0.0023 -0.0006 -0.0016 0.0019 0.0045 -0.0009 0.2388 -0.3647 -0.0030 -0.0332 64 O1 1s 0.0013 -0.0007 0.0039 -0.0038 -0.0044 -0.0003 -0.2786 0.4363 0.0085 0.0581 65 O1 2px -0.0052 -0.0004 -0.0024 0.0019 0.0039 -0.0009 -0.0124 0.0454 -0.2508 -0.1868 66 O1 2px -0.0043 0.0006 -0.0033 0.0003 0.0025 -0.0013 -0.0047 0.0182 -0.2014 -0.1492 67 O1 2px 0.0013 0.0019 -0.0003 -0.0007 0.0000 0.0009 -0.0201 0.0123 -0.0144 -0.0230 68 O1 2pz -0.0107 0.0007 -0.0027 0.0014 -0.0038 0.0000 -0.0004 0.0236 -0.0159 0.1380 69 O1 2pz -0.0075 -0.0002 -0.0027 0.0021 -0.0033 -0.0002 -0.0009 0.0159 -0.0091 0.1124 70 O1 2pz -0.0019 0.0017 -0.0039 0.0012 0.0021 -0.0024 -0.0006 0.0104 0.0361 -0.1430 71 O1 3d0 0.0002 0.0001 -0.0002 -0.0004 -0.0002 -0.0005 0.0028 -0.0048 0.0054 0.0032 72 O1 3d1+ 0.0003 -0.0003 0.0009 -0.0012 0.0016 -0.0002 -0.0004 0.0006 0.0022 -0.0011 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0009 0.0005 -0.0096 0.0148 -0.0065 -0.0046 74 O23 1s 0.0011 -0.0013 -0.0027 -0.0017 0.0000 -0.0070 0.5115 0.3412 -0.0073 -0.0214 75 O23 1s -0.0002 -0.0011 0.0071 0.0041 0.0023 0.0052 -0.5989 -0.4086 0.0225 0.0127 76 O23 2px -0.0014 0.0006 0.0016 0.0004 -0.0008 0.0026 0.0108 0.0254 0.2585 0.0528 77 O23 2px -0.0001 -0.0005 0.0027 -0.0017 -0.0018 0.0013 0.0020 0.0081 0.2071 0.0277 78 O23 2px 0.0061 -0.0020 0.0007 -0.0028 0.0014 -0.0002 0.0173 -0.0017 0.0159 -0.0458 79 O23 2py -0.0039 0.0010 0.0028 0.0020 0.0005 0.0056 0.0190 0.0338 0.4465 -0.0062 80 O23 2py -0.0015 -0.0007 0.0042 0.0007 0.0009 0.0040 0.0045 0.0139 0.3594 -0.0194 81 O23 2py -0.0016 -0.0035 0.0018 -0.0002 0.0009 -0.0014 0.0349 0.0136 0.0223 -0.0155 82 O23 2pz 0.0071 0.0008 -0.0018 -0.0013 0.0009 0.0049 0.0074 -0.0177 -0.0514 0.2278 83 O23 2pz 0.0055 -0.0007 -0.0029 -0.0028 0.0013 0.0040 0.0062 -0.0101 -0.0334 0.1933 84 O23 2pz 0.0117 0.0029 -0.0090 -0.0043 0.0021 -0.0052 0.0003 -0.0243 0.0657 -0.3459 85 O23 3d2- 0.0004 0.0003 0.0011 0.0000 -0.0007 0.0012 -0.0177 -0.0118 -0.0114 0.0012 86 O23 3d1- -0.0007 0.0006 -0.0016 -0.0013 0.0005 0.0020 0.0008 0.0006 -0.0036 0.0046 87 O23 3d0 0.0000 0.0002 -0.0005 0.0004 0.0007 -0.0004 0.0058 0.0044 0.0111 -0.0025 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0004 0.0008 0.0002 0.0001 -0.0022 0.0027 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0006 -0.0012 0.0102 0.0075 0.0070 0.0001 90 N12 1s 0.0002 0.0015 0.0001 -0.0001 -0.0003 -0.0019 -0.0017 -0.0005 0.0063 0.0181 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 0.0000 0.0014 0.0026 0.0013 -0.0142 -0.0450 92 N12 2px -0.0010 -0.0005 -0.0008 0.0004 0.0014 0.0018 0.0024 -0.0051 -0.0074 -0.0600 93 N12 2py -0.0006 0.0002 -0.0001 0.0000 0.0002 0.0026 0.0046 0.0007 -0.0247 -0.0789 94 N12 2py 0.0008 -0.0006 -0.0020 -0.0009 0.0003 0.0015 0.0034 0.0012 -0.0105 -0.0993 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0003 0.0020 0.0041 0.0006 -0.0183 -0.0659 96 N12 2pz -0.0012 -0.0012 0.0008 -0.0003 -0.0011 0.0043 0.0021 0.0023 -0.0208 -0.0600 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 0.0001 -0.0010 0.0003 0.0024 0.0076 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0003 -0.0017 0.0006 0.0074 0.0216 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0009 0.0012 -0.0004 0.0000 -0.0027 0.0266 100 N3 2pz 0.0005 0.0001 0.0001 0.0000 -0.0016 0.0001 0.0031 -0.0009 -0.0110 -0.0402 101 N3 2pz 0.0012 -0.0015 0.0004 0.0003 -0.0039 0.0008 0.0036 -0.0017 -0.0134 -0.0419 102 N45 1s -0.0002 0.0000 -0.0021 -0.0013 -0.0002 0.0002 -0.0027 0.0042 0.0240 -0.0756 103 N45 2px 0.0044 -0.0001 0.0015 0.0010 0.0001 0.0000 0.0047 -0.0106 -0.0567 0.1864 104 N45 2px 0.0042 -0.0003 0.0033 0.0024 0.0005 0.0007 0.0049 -0.0246 -0.0491 0.1538 105 N45 2py 0.0075 -0.0001 0.0028 0.0019 0.0002 0.0001 0.0080 -0.0195 -0.0980 0.3208 106 N45 2py 0.0030 -0.0002 0.0043 0.0029 -0.0005 0.0004 0.0081 -0.0139 -0.0753 0.2672 107 N45 2pz -0.0060 0.0001 -0.0022 -0.0016 -0.0002 -0.0001 -0.0072 0.0161 0.0803 -0.2587 108 N45 2pz -0.0083 0.0003 -0.0033 0.0001 -0.0002 -0.0003 0.0034 0.0185 0.0769 -0.2936 109 N6 1s 0.0025 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0044 0.0104 -0.0475 110 N6 2px 0.0085 -0.0002 0.0000 0.0023 0.0002 0.0002 -0.0011 -0.0233 0.0487 -0.2345 111 N6 2px 0.0110 -0.0001 -0.0004 0.0021 0.0004 -0.0001 -0.0007 -0.0285 0.0372 -0.2159 112 N6 2pz 0.0061 -0.0001 0.0000 0.0016 0.0001 0.0002 -0.0011 -0.0168 0.0344 -0.1642 113 N6 2pz 0.0065 -0.0001 -0.0004 0.0027 0.0002 0.0001 0.0029 -0.0186 0.0323 -0.1810 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8882 -0.8143 -0.8050 -0.7729 -0.7585 -0.7270 -0.7148 -0.8928 -0.8128 -1.2185 1 FE1 1s -0.0100 -0.0430 0.0022 0.0024 0.0132 -0.0043 0.0041 -0.0003 -0.0010 -0.0013 2 FE1 1s -0.0218 -0.0818 0.0047 0.0041 0.0232 -0.0084 0.0061 -0.0007 -0.0020 -0.0022 3 FE1 1s -0.0152 -0.1103 0.0035 0.0093 0.0460 -0.0197 0.0121 -0.0008 -0.0027 -0.0067 4 FE1 1s -0.0005 0.0630 0.0155 0.0245 0.0570 0.1870 0.0993 0.0052 0.0038 0.0213 5 FE1 1s -0.0255 -0.1227 -0.1239 -0.1084 -0.2834 -0.3936 -0.1964 -0.0196 0.0457 0.0318 6 FE1 1s -0.0236 0.0029 -0.0055 -0.0025 0.0304 0.0053 0.0655 -0.0027 -0.0001 0.0053 7 FE1 2px 0.0073 -0.0012 -0.0058 0.0057 -0.0004 0.0041 -0.0039 0.0004 -0.0021 0.0006 8 FE1 2px 0.0520 -0.0084 -0.0409 0.0403 -0.0032 0.0292 -0.0274 0.0026 -0.0154 0.0040 9 FE1 2px 0.0239 -0.0073 -0.0139 0.0251 0.0061 0.0286 -0.0330 0.0028 -0.0049 0.0017 10 FE1 2px -0.0417 0.0104 0.0413 -0.0016 0.0059 -0.0153 0.0042 -0.0124 0.0839 -0.0038 11 FE1 2px 0.0162 0.0366 0.0376 -0.1065 -0.0393 -0.1249 0.1504 -0.0040 -0.0500 -0.0017 12 FE1 2pz 0.0008 -0.0032 0.0003 0.0024 0.0072 0.0030 0.0044 -0.0001 0.0002 -0.0001 13 FE1 2pz 0.0059 -0.0225 0.0019 0.0169 0.0511 0.0215 0.0309 -0.0005 0.0016 -0.0008 14 FE1 2pz -0.0021 -0.0329 0.0026 0.0170 0.0560 0.0264 0.0389 -0.0003 0.0017 0.0012 15 FE1 2pz 0.0477 0.0519 -0.0113 -0.0606 -0.2081 -0.1853 -0.1890 0.0026 -0.0110 -0.0275 16 FE1 2pz 0.0418 0.1163 0.0201 0.0026 -0.0965 0.0260 -0.1280 0.0087 -0.0078 -0.0161 17 FE1 3d0 -0.0334 -0.2363 0.0519 -0.1404 -0.5187 0.5136 0.2279 -0.0247 0.0417 0.0382 18 FE1 3d0 -0.0167 -0.0906 0.0194 -0.0565 -0.2039 0.2111 0.1016 -0.0097 0.0159 0.0221 19 FE1 3d0 -0.0413 0.0524 0.0297 0.0594 0.0824 0.2123 0.0649 0.0048 0.0036 0.0049 20 FE1 3d1+ 0.0481 0.0189 -0.0321 0.0024 0.0256 -0.0637 0.0172 -0.3077 0.1442 0.0173 21 FE1 3d1+ 0.0240 0.0125 -0.0189 -0.0121 0.0013 -0.0510 0.0390 -0.1022 0.0363 0.0083 22 FE1 3d1+ 0.0321 -0.0018 0.0164 -0.1396 -0.0194 -0.1304 0.1838 -0.0085 -0.1216 -0.0017 23 FE1 3d2+ -0.0217 -0.0013 0.0402 0.0362 -0.0070 0.0089 -0.0170 -0.8093 -0.1980 0.0035 24 FE1 3d2+ -0.0102 -0.0023 0.0235 0.0389 -0.0044 0.0177 -0.0263 -0.2497 -0.0462 0.0017 25 FE1 3d2+ 0.0105 -0.0201 0.0745 -0.0190 0.0403 0.0260 -0.0280 0.0158 -0.0539 -0.0061 26 FE1 4f0 0.0002 0.0010 -0.0001 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0014 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0008 0.0000 28 FE1 4f2+ 0.0011 0.0002 -0.0015 -0.0011 0.0002 0.0008 -0.0011 -0.0003 -0.0004 -0.0001 29 FE1 4f3+ 0.0002 0.0006 0.0000 0.0003 0.0009 0.0008 0.0010 -0.0002 0.0001 0.0002 30 FE2 1s 0.0157 0.0027 0.0008 0.0015 0.0042 0.0110 0.0098 -0.0031 0.0165 0.0020 31 FE2 1s 0.0327 0.0123 0.0006 0.0032 0.0075 0.0236 0.0201 -0.0059 0.0311 0.0040 32 FE2 1s 0.0349 -0.0165 0.0062 0.0039 0.0159 0.0272 0.0272 -0.0038 0.0199 0.0047 33 FE2 1s -0.0327 -0.1374 -0.0228 -0.0468 -0.1040 -0.2055 -0.1464 0.0003 -0.0087 -0.0299 34 FE2 1s 0.0350 0.1833 0.1260 0.1172 0.2655 0.4054 0.1777 0.0190 -0.0415 -0.0316 35 FE2 1s 0.0150 0.0264 0.0032 -0.0071 -0.0418 -0.0124 -0.0642 0.0025 -0.0032 -0.0046 36 FE2 2px 0.0073 0.0006 0.0113 -0.0016 0.0006 -0.0001 -0.0004 0.0003 0.0025 0.0004 37 FE2 2px 0.0528 0.0045 0.0817 -0.0118 0.0046 -0.0004 -0.0030 0.0019 0.0185 0.0030 38 FE2 2px 0.0256 0.0023 0.0401 -0.0081 0.0054 0.0062 -0.0067 0.0047 -0.0176 -0.0013 39 FE2 2px -0.0538 -0.0101 -0.1390 -0.0172 -0.0168 -0.0281 0.0420 -0.0090 -0.0784 -0.0027 40 FE2 2px -0.0972 -0.0109 -0.1560 0.0845 -0.0257 -0.0023 -0.0091 -0.0242 0.1672 0.0009 41 FE2 2pz -0.0024 0.0083 -0.0003 0.0008 0.0016 0.0027 0.0022 -0.0001 0.0007 -0.0003 42 FE2 2pz -0.0173 0.0602 -0.0024 0.0058 0.0116 0.0197 0.0159 -0.0006 0.0047 -0.0022 43 FE2 2pz -0.0175 0.0385 -0.0022 0.0043 0.0088 0.0192 0.0170 -0.0006 0.0019 0.0036 44 FE2 2pz 0.0952 -0.1689 0.0095 -0.0418 -0.1174 -0.1696 -0.1403 0.0037 -0.0131 -0.0310 45 FE2 2pz 0.0563 -0.0375 0.0240 -0.0029 0.0116 0.0215 -0.0304 0.0034 -0.0082 -0.0092 46 FE2 3d0 0.0039 0.0218 0.0024 0.0039 0.0073 0.0506 0.0397 0.0033 -0.0027 -0.5134 47 FE2 3d0 0.0049 0.0173 0.0012 0.0000 -0.0054 0.0153 0.0065 0.0010 -0.0010 -0.1303 48 FE2 3d0 0.0389 0.0136 -0.0296 -0.0150 -0.1365 -0.1003 -0.0426 -0.0016 0.0255 0.0038 49 FE2 3d1+ -0.0218 0.0039 0.0044 -0.0235 0.0121 0.0181 -0.0083 0.0065 0.0782 0.4511 50 FE2 3d1+ 0.0047 0.0049 0.0300 -0.0286 0.0115 0.0138 -0.0081 0.0119 -0.0696 0.1067 51 FE2 3d1+ 0.0697 -0.0033 0.1088 -0.1155 0.0148 -0.0351 0.0453 0.0179 -0.2047 -0.0192 52 FE2 3d2+ 0.0161 0.0009 -0.0061 0.0470 -0.0213 -0.0121 0.0260 -0.0100 0.0605 -0.5915 53 FE2 3d2+ 0.0225 0.0016 0.0169 0.0218 -0.0120 -0.0083 0.0194 0.0066 -0.0483 -0.1390 54 FE2 3d2+ 0.0012 0.0155 -0.0024 0.0681 0.0081 0.0761 -0.0763 0.0158 -0.0523 0.0136 55 FE2 4f0 0.0003 0.0012 0.0006 -0.0001 -0.0001 0.0020 0.0012 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0003 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0008 -0.0006 0.0009 0.0002 -0.0011 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0000 -0.0002 -0.0004 -0.0012 -0.0009 0.0000 -0.0002 -0.0002 59 H1 1s 0.1500 -0.0041 -0.0258 -0.0447 -0.0187 0.0342 -0.0075 -0.0102 0.0564 -0.0007 60 H1 1s 0.0274 0.0331 -0.0614 -0.0415 -0.0395 -0.0289 0.0533 -0.0179 0.0670 0.0007 61 H23 1s -0.1804 0.0090 0.0294 0.0186 -0.0704 0.0216 0.0243 0.0087 -0.0514 -0.0147 62 H23 1s -0.0571 0.0594 0.0562 0.0245 -0.0445 0.0599 -0.0661 0.0173 -0.0634 -0.0037 63 O1 1s 0.0399 0.0080 -0.0323 -0.0308 -0.0166 0.0011 -0.0013 -0.0193 0.0488 -0.0001 64 O1 1s -0.0929 0.0033 0.0198 0.0594 0.0088 -0.0655 0.0571 0.0279 -0.0246 0.0076 65 O1 2px 0.3192 0.0009 -0.0666 -0.0943 -0.0377 0.0547 -0.0139 -0.0314 0.1423 -0.0017 66 O1 2px 0.2830 -0.0188 -0.0305 -0.0714 -0.0228 0.0777 -0.0257 -0.0253 0.1004 -0.0030 67 O1 2px 0.0939 -0.0392 0.0565 0.0132 0.0161 0.0796 -0.0710 0.0088 -0.0358 0.0007 68 O1 2pz -0.0544 0.2004 0.3306 -0.0225 0.1248 0.1367 0.0997 -0.0241 0.3350 0.0051 69 O1 2pz -0.0368 0.1617 0.2850 -0.0408 0.1002 0.1012 0.0895 -0.0104 0.2608 0.0030 70 O1 2pz -0.1161 0.0596 -0.0154 0.1727 0.1793 0.2775 0.0474 -0.0059 0.1480 0.0084 71 O1 3d0 -0.0080 -0.0002 -0.0013 0.0034 0.0003 -0.0043 -0.0001 -0.0004 -0.0049 -0.0002 72 O1 3d1+ -0.0042 -0.0019 -0.0018 0.0030 0.0007 0.0015 -0.0010 0.0005 0.0024 0.0005 73 O1 3d2+ 0.0095 -0.0013 -0.0018 -0.0023 -0.0022 0.0024 0.0006 -0.0006 0.0031 0.0000 74 O23 1s -0.0577 0.0235 0.0293 0.0148 -0.0399 0.0027 -0.0262 0.0182 -0.0408 -0.0077 75 O23 1s 0.1172 -0.0114 -0.0196 -0.0213 0.1011 0.0255 -0.0421 -0.0273 0.0128 0.0095 76 O23 2px 0.0568 -0.0181 -0.1997 -0.5799 0.3055 0.1745 -0.2326 -0.0851 0.0457 -0.0635 77 O23 2px 0.0634 0.0026 -0.1484 -0.4770 0.2590 0.1532 -0.2193 -0.0837 0.0199 -0.0575 78 O23 2px 0.0879 0.0052 0.1037 -0.0467 0.1089 0.1712 -0.2362 0.0213 -0.1351 -0.0023 79 O23 2py 0.4164 -0.0311 0.0345 0.2841 -0.0199 -0.1397 0.1064 0.0159 0.1221 0.0688 80 O23 2py 0.3490 0.0061 0.0385 0.2314 -0.0246 -0.1283 0.0550 0.0207 0.0826 0.0696 81 O23 2py 0.0521 0.0379 -0.0049 0.0202 -0.0165 -0.0739 0.0454 -0.0050 0.0229 0.0094 82 O23 2pz 0.1631 0.3506 -0.3367 0.1333 0.1466 0.3313 0.3159 0.0079 -0.2718 0.0637 83 O23 2pz 0.1263 0.2729 -0.2926 0.1261 0.1135 0.2820 0.2388 -0.0052 -0.2086 0.0578 84 O23 2pz -0.0049 0.1182 0.1314 0.0077 0.3741 0.3312 0.4430 0.0131 -0.1790 -0.0044 85 O23 3d2- -0.0101 -0.0014 0.0023 0.0018 -0.0049 0.0019 0.0035 0.0017 -0.0028 -0.0005 86 O23 3d1- -0.0022 0.0024 -0.0026 0.0009 -0.0008 0.0010 -0.0042 -0.0009 0.0027 -0.0003 87 O23 3d0 0.0083 -0.0013 0.0010 -0.0021 0.0041 -0.0044 -0.0050 0.0007 0.0040 0.0005 88 O23 3d1+ 0.0004 0.0015 0.0004 0.0033 -0.0016 -0.0014 0.0014 0.0023 0.0008 -0.0002 89 O23 3d2+ 0.0035 0.0007 -0.0007 0.0015 0.0017 -0.0026 0.0000 0.0020 0.0010 0.0011 90 N12 1s 0.0076 0.0709 -0.0061 -0.0523 -0.0788 -0.0661 0.0047 -0.0009 -0.0079 -0.0009 91 N12 2px -0.0186 -0.1648 0.0194 0.1287 0.1927 0.1567 -0.0154 -0.0036 0.0218 0.0020 92 N12 2px -0.0155 -0.1562 -0.0030 0.2007 0.1977 0.2519 -0.1040 0.0177 0.0547 0.0025 93 N12 2py -0.0293 -0.2878 0.0249 0.2259 0.3351 0.2795 -0.0322 0.0149 0.0331 0.0033 94 N12 2py -0.0319 -0.2543 0.0515 0.2135 0.3181 0.3025 -0.0256 0.0144 0.0268 0.0005 95 N12 2pz -0.0243 -0.2401 0.0228 0.1827 0.2560 0.2369 -0.0231 0.0038 0.0270 0.0040 96 N12 2pz -0.0304 -0.2858 0.0182 0.2159 0.3455 0.2583 0.0019 0.0115 0.0564 0.0076 97 N3 1s 0.0028 0.0259 -0.0003 0.0284 -0.0226 0.0313 -0.0830 0.0021 0.0068 -0.0020 98 N3 2px 0.0081 0.0671 0.0002 0.0729 -0.0684 0.0900 -0.2204 0.0092 0.0171 -0.0048 99 N3 2px 0.0114 0.0264 0.0013 0.0971 -0.0330 0.0978 -0.2412 0.0154 0.0290 -0.0042 100 N3 2pz -0.0166 -0.1293 0.0000 -0.1554 0.1150 -0.1716 0.4426 -0.0164 -0.0384 0.0100 101 N3 2pz -0.0104 -0.1617 0.0051 -0.1885 0.1550 -0.2185 0.5499 -0.0290 -0.0757 0.0110 102 N45 1s -0.0523 0.0488 -0.0492 0.0217 -0.0009 0.0130 0.0211 -0.0079 0.0515 0.0034 103 N45 2px 0.1306 -0.1192 0.1178 -0.0505 -0.0024 -0.0335 -0.0525 0.0201 -0.1320 -0.0111 104 N45 2px 0.1759 -0.0948 0.2217 -0.1147 -0.0001 -0.0451 -0.0424 0.0303 -0.2115 -0.0108 105 N45 2py 0.2284 -0.2050 0.2227 -0.0961 0.0001 -0.0557 -0.0958 0.0361 -0.2272 -0.0100 106 N45 2py 0.1932 -0.1510 0.1719 -0.0593 -0.0279 -0.0437 -0.1016 0.0334 -0.2028 -0.0093 107 N45 2pz -0.1876 0.1608 -0.1835 0.0740 -0.0001 0.0414 0.0724 -0.0303 0.1871 0.0157 108 N45 2pz -0.2092 0.2431 -0.1976 0.1266 -0.0042 0.0926 0.1238 -0.0320 0.2315 0.0149 109 N6 1s 0.0130 0.0295 0.0465 -0.0146 0.0107 0.0173 0.0026 0.0082 -0.0543 -0.0004 110 N6 2px 0.0674 0.1443 0.2366 -0.0704 0.0560 0.0884 0.0115 0.0424 -0.2724 -0.0026 111 N6 2px 0.0975 0.1227 0.2738 -0.0749 0.0752 0.1012 0.0042 0.0480 -0.3117 -0.0043 112 N6 2pz 0.0504 0.0983 0.1722 -0.0483 0.0378 0.0590 0.0060 0.0311 -0.1934 -0.0016 113 N6 2pz 0.0562 0.1306 0.1827 -0.0666 0.0430 0.0721 0.0373 0.0334 -0.2216 -0.0044 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8444 -1.2117 -1.1714 -0.2003 -0.1740 -0.1627 -0.1419 -0.1314 -0.1049 -0.0903 1 FE1 1s -0.0020 -0.0019 0.0005 0.0060 -0.0173 -0.0008 0.0002 0.0002 0.0020 -0.0233 2 FE1 1s -0.0053 -0.0030 0.0009 0.0168 -0.0368 -0.0007 0.0039 0.0002 0.0061 -0.0517 3 FE1 1s -0.0011 -0.0109 0.0016 -0.0018 -0.0408 -0.0058 -0.0127 0.0015 -0.0030 -0.0490 4 FE1 1s -0.0040 0.0386 -0.0122 -0.0246 0.3673 0.0523 0.1047 -0.0677 0.0845 0.6597 5 FE1 1s 0.0448 0.0061 0.0388 -1.8482 -1.9543 -0.3890 0.4396 0.2776 -3.2446 -0.4602 6 FE1 1s 0.0085 0.0051 0.0012 -0.0850 0.6094 0.0163 -0.8856 -0.1023 -3.3617 -2.1790 7 FE1 2px 0.0013 -0.0003 0.0003 0.0001 0.0000 0.0017 -0.0002 -0.0020 0.0004 0.0007 8 FE1 2px 0.0095 -0.0024 0.0023 0.0006 0.0001 0.0124 -0.0011 -0.0146 0.0030 0.0049 9 FE1 2px -0.0063 -0.0006 0.0003 0.0011 0.0039 -0.0106 -0.0020 0.0006 0.0031 0.0078 10 FE1 2px -0.0088 -0.0010 0.0164 -0.0074 -0.0385 0.2788 -0.0003 -0.0793 -0.0047 -0.0850 11 FE1 2px 0.0306 -0.0035 0.0013 -0.0424 -0.0091 0.1887 -0.3105 2.2023 0.0065 -0.0747 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0005 -0.0002 0.0033 0.0003 -0.0027 0.0003 13 FE1 2pz -0.0031 -0.0022 -0.0001 -0.0082 -0.0039 -0.0014 0.0237 0.0022 -0.0196 0.0024 14 FE1 2pz -0.0003 0.0018 -0.0002 -0.0103 0.0168 0.0019 -0.0107 -0.0022 0.0001 0.0255 15 FE1 2pz 0.0124 -0.0429 0.0072 0.0373 -0.1971 -0.0317 0.1907 0.0667 -0.1226 -0.3393 16 FE1 2pz -0.0174 -0.0135 -0.0067 0.6162 0.7878 0.1687 -1.2206 -0.2265 2.4541 1.4090 17 FE1 3d0 -0.0568 0.0544 -0.0091 -0.0003 -0.0210 -0.0037 0.0234 0.0036 -0.0182 -0.0292 18 FE1 3d0 -0.0160 0.0306 -0.0040 0.0141 -0.0031 -0.0042 0.0113 0.0017 0.0085 -0.0159 19 FE1 3d0 -0.0288 0.0173 -0.0095 0.1139 0.1470 0.0629 0.0488 -0.0283 -0.0197 0.0810 20 FE1 3d1+ -0.8104 -0.0239 0.0122 -0.0004 0.0028 -0.0092 -0.0074 -0.0196 0.0066 0.0053 21 FE1 3d1+ -0.2595 -0.0099 0.0046 -0.0003 0.0020 -0.0174 -0.0060 0.0038 0.0038 0.0033 22 FE1 3d1+ 0.0773 0.0040 -0.0185 0.0069 0.0284 -0.0507 0.1025 -0.3697 -0.0320 0.0927 23 FE1 3d2+ 0.2934 -0.0030 0.0092 -0.0005 -0.0025 0.0156 0.0058 -0.0014 -0.0048 -0.0018 24 FE1 3d2+ 0.0862 -0.0017 0.0049 -0.0013 -0.0059 0.0060 -0.0001 -0.0104 -0.0012 -0.0127 25 FE1 3d2+ -0.0570 0.0047 -0.0205 0.0042 0.0486 0.0834 0.0131 0.2033 -0.0133 0.1635 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0006 27 FE1 4f1+ -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0004 0.0000 0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0042 0.0012 -0.0088 0.0184 -0.0150 0.0002 -0.0124 0.0011 0.0185 -0.0356 31 FE2 1s 0.0079 0.0017 -0.0171 0.0456 -0.0338 0.0000 -0.0241 0.0028 0.0421 -0.0842 32 FE2 1s 0.0045 0.0072 -0.0114 0.0257 -0.0334 0.0027 -0.0429 0.0009 0.0417 -0.0689 33 FE2 1s 0.0091 -0.0492 0.0237 -0.2821 0.1833 0.0054 0.1581 -0.0236 -0.3280 0.5179 34 FE2 1s -0.0507 -0.0049 -0.0397 1.5562 1.5593 0.4038 -1.2644 -0.3170 2.5465 2.6895 35 FE2 1s -0.0058 -0.0038 -0.0018 -0.4848 0.2121 0.0190 1.1876 0.1083 3.8623 0.5729 36 FE2 2px 0.0008 -0.0003 0.0012 -0.0002 -0.0005 0.0038 -0.0002 0.0000 -0.0004 0.0000 37 FE2 2px 0.0056 -0.0023 0.0089 -0.0012 -0.0036 0.0280 -0.0014 0.0001 -0.0026 -0.0002 38 FE2 2px -0.0054 0.0005 -0.0042 -0.0019 -0.0014 -0.0036 -0.0046 0.0119 -0.0009 0.0004 39 FE2 2px 0.0136 0.0087 -0.0116 0.0368 0.0259 0.1170 0.0918 -0.2328 0.0190 -0.0339 40 FE2 2px 0.0360 -0.0048 0.0168 -0.0475 -0.0045 -1.7385 0.0082 -1.2905 0.0060 0.0640 41 FE2 2pz 0.0003 -0.0005 -0.0002 -0.0021 -0.0022 -0.0002 -0.0011 -0.0003 -0.0007 -0.0005 42 FE2 2pz 0.0017 -0.0036 -0.0016 -0.0156 -0.0163 -0.0016 -0.0081 -0.0023 -0.0050 -0.0040 43 FE2 2pz 0.0006 0.0051 -0.0008 0.0324 0.0004 -0.0024 0.0135 0.0007 0.0200 -0.0291 44 FE2 2pz 0.0054 -0.0460 0.0054 -0.3578 -0.0945 0.0360 -0.2755 0.0022 -0.1602 0.2540 45 FE2 2pz -0.0084 -0.0046 -0.0084 1.3587 1.3233 0.0526 0.7796 0.0222 1.8202 0.7435 46 FE2 3d0 0.0055 -0.7313 0.0162 0.0203 0.0173 -0.0012 0.0186 0.0005 0.0209 0.0065 47 FE2 3d0 0.0015 -0.2016 0.0041 -0.0002 -0.0015 0.0002 0.0148 -0.0033 -0.0004 0.0077 48 FE2 3d0 0.0236 -0.0135 0.0195 -0.1584 -0.1199 -0.0594 0.0158 0.1158 -0.2282 -0.1386 49 FE2 3d1+ 0.0381 -0.2918 0.7408 0.0022 0.0026 -0.0199 0.0027 -0.0216 0.0037 0.0012 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3d2- -0.0026 -0.0012 -0.0008 0.0017 -0.0030 -0.0039 -0.0024 0.0023 0.0008 -0.0016 86 O23 3d1- -0.0023 -0.0012 0.0012 -0.0018 -0.0020 -0.0001 -0.0004 0.0004 -0.0002 -0.0001 87 O23 3d0 0.0025 0.0003 0.0005 -0.0011 0.0003 0.0039 -0.0028 -0.0024 0.0013 0.0011 88 O23 3d1+ -0.0010 -0.0003 0.0008 -0.0013 -0.0012 0.0012 0.0002 0.0028 -0.0008 -0.0004 89 O23 3d2+ 0.0021 0.0000 0.0001 -0.0010 0.0019 -0.0006 0.0013 0.0005 -0.0006 -0.0003 90 N12 1s 0.0087 -0.0030 0.0003 0.0083 -0.0293 0.0041 0.0254 -0.0049 -0.0114 -0.0353 91 N12 2px -0.0312 0.0065 -0.0008 -0.0098 0.0186 -0.0198 0.0050 0.0621 -0.0097 0.0247 92 N12 2px -0.0694 0.0057 0.0057 0.0054 -0.0111 -0.0008 0.0588 -0.0135 -0.0464 -0.0317 93 N12 2py -0.0471 0.0118 -0.0022 -0.0162 0.0298 -0.0009 0.0247 -0.0396 -0.0174 0.0672 94 N12 2py -0.0889 0.0129 -0.0098 0.0128 0.0215 0.0248 0.1538 -0.1408 -0.1032 0.1354 95 N12 2pz -0.0413 0.0102 -0.0018 -0.0050 0.0409 0.0054 -0.0707 -0.0236 0.0730 0.0952 96 N12 2pz -0.0691 0.0124 0.0004 -0.0131 0.0102 0.0014 -0.0270 -0.0791 0.0701 0.0851 97 N3 1s -0.0103 -0.0006 0.0002 0.0042 -0.0125 -0.0075 0.0069 0.0095 -0.0029 -0.0157 98 N3 2px -0.0236 -0.0007 0.0000 0.0068 0.0015 -0.0079 -0.0366 0.0014 0.0323 0.0171 99 N3 2px -0.0643 -0.0003 0.0004 -0.0087 0.0314 0.0125 -0.0893 -0.1489 0.0931 0.0728 100 N3 2pz 0.0695 0.0036 -0.0003 -0.0103 0.0195 0.0137 0.0044 0.0079 0.0045 0.0520 101 N3 2pz 0.1196 0.0057 -0.0030 -0.0243 0.0034 0.0114 0.0494 0.0759 -0.0337 0.0633 102 N45 1s 0.0127 0.0016 0.0009 0.0463 -0.0018 0.0148 0.0071 0.0051 0.0271 -0.0411 103 N45 2px -0.0315 0.0009 -0.0087 -0.0171 0.0300 -0.1056 0.0230 -0.0360 -0.0112 0.0267 104 N45 2px -0.0372 -0.0014 -0.0295 0.0307 0.0627 -0.1185 0.1156 -0.0411 0.0025 -0.0358 105 N45 2py -0.0576 -0.0065 -0.0150 -0.0292 0.0426 0.0483 0.0401 0.0450 -0.0441 0.1072 106 N45 2py -0.0574 -0.0065 -0.0274 0.0700 0.1146 0.1391 0.1726 0.1461 -0.0362 0.1921 107 N45 2pz 0.0469 0.0091 0.0123 0.1001 0.0426 -0.0025 0.0766 0.0207 0.1152 -0.0565 108 N45 2pz 0.0549 -0.0009 0.0402 0.0473 -0.0627 -0.0322 -0.0252 0.0831 0.1969 -0.2499 109 N6 1s -0.0135 0.0031 -0.0008 0.0234 0.0011 -0.0156 0.0037 0.0002 0.0151 -0.0194 110 N6 2px -0.0691 0.0124 -0.0157 0.0176 -0.0228 -0.0079 -0.0241 0.0177 0.0246 -0.0497 111 N6 2px -0.0825 0.0171 -0.0487 -0.0168 -0.0498 0.1057 -0.0980 0.0521 0.0403 -0.0607 112 N6 2pz -0.0494 0.0137 -0.0111 0.0508 0.0238 0.0000 0.0447 -0.0009 0.0573 -0.0399 113 N6 2pz -0.0481 0.0108 -0.0319 0.0312 -0.0096 0.0372 0.0359 0.0081 0.0877 -0.1283 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0788 -0.0566 -0.0435 -0.0324 -0.0279 -0.0184 -0.0051 0.0085 0.0122 0.0300 1 FE1 1s 0.0032 -0.0014 -0.0008 -0.0016 0.0054 -0.0082 0.0004 0.0210 0.0101 -0.0013 2 FE1 1s 0.0066 -0.0027 0.0012 -0.0008 0.0110 -0.0177 -0.0013 0.0410 0.0019 0.0072 3 FE1 1s 0.0084 -0.0044 -0.0135 -0.0151 0.0142 -0.0188 0.0080 0.0704 0.1017 -0.0436 4 FE1 1s -0.1461 -0.0182 0.3608 0.0955 0.5024 -0.1574 0.5357 -0.0152 -2.1115 0.8366 5 FE1 1s -0.1857 0.1708 3.8654 0.0059 -2.5820 0.5117 0.5711 -5.2290 0.7572 -2.0697 6 FE1 1s 0.2574 0.2769 1.9486 0.2477 -0.5079 0.2818 -0.2167 -2.0115 -0.3046 -0.4402 7 FE1 2px 0.0023 0.0005 0.0005 -0.0011 -0.0009 0.0024 -0.0013 0.0002 -0.0008 -0.0016 8 FE1 2px 0.0166 0.0034 0.0037 -0.0081 -0.0064 0.0176 -0.0092 0.0014 -0.0055 -0.0115 9 FE1 2px 0.0193 -0.0008 0.0019 -0.0165 0.0031 0.0043 0.0032 -0.0129 -0.0015 0.0075 10 FE1 2px -0.4920 -0.1882 -0.0257 0.3773 0.0179 0.1950 -0.0808 0.0458 -0.0182 -0.0535 11 FE1 2px 0.0117 1.1863 0.0567 0.1383 -0.4228 0.5310 -0.3472 0.9937 -0.2722 -1.0102 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0002 -0.0011 -0.0031 0.0042 0.0065 -0.0062 -0.0002 13 FE1 2pz -0.0051 -0.0058 -0.0005 -0.0011 -0.0081 -0.0227 0.0304 0.0473 -0.0449 -0.0016 14 FE1 2pz -0.0090 -0.0061 0.0057 0.0066 -0.0422 -0.0147 0.0213 -0.0136 0.0137 -0.0116 15 FE1 2pz 0.0872 0.0327 -0.3219 -0.1630 0.2284 0.2184 -0.7059 0.5060 0.3642 -0.0291 16 FE1 2pz -0.2089 -0.2996 -1.2765 -0.1768 1.0941 -0.5349 0.7396 3.7591 -0.4102 1.2414 17 FE1 3d0 0.0050 -0.0001 0.0071 -0.0019 0.0351 -0.0103 0.0500 0.0695 0.0759 0.0165 18 FE1 3d0 0.0035 0.0011 0.0241 -0.0014 0.0311 -0.0101 0.0824 0.0180 0.0051 -0.0042 19 FE1 3d0 0.0088 0.0367 -0.3405 0.2734 -0.4847 -0.0128 -0.3548 -0.9514 0.3839 0.0896 20 FE1 3d1+ -0.0143 -0.0273 0.0015 0.0094 -0.0076 0.0670 -0.0032 -0.0103 -0.0061 0.0044 21 FE1 3d1+ 0.0139 0.0034 0.0015 -0.0001 -0.0169 0.0436 -0.0023 0.0027 -0.0003 0.0002 22 FE1 3d1+ 0.1551 -0.0068 -0.0218 0.0683 0.2960 -0.2123 0.1669 -0.2672 -0.0213 0.3057 23 FE1 3d2+ 0.0117 0.0173 -0.0012 -0.0048 -0.0171 0.0388 0.0090 0.0264 0.0011 -0.0133 24 FE1 3d2+ -0.0151 -0.0255 0.0021 -0.0106 -0.0274 0.0306 -0.0072 0.0283 0.0068 -0.0220 25 FE1 3d2+ 0.2873 0.5700 -0.0329 0.3580 0.3039 -0.0782 0.1677 -0.1633 -0.1103 0.2690 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0009 -0.0024 -0.0005 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0002 0.0003 -0.0004 -0.0003 0.0001 -0.0003 -0.0007 28 FE1 4f2+ -0.0003 0.0002 0.0000 -0.0004 0.0002 -0.0015 0.0001 -0.0006 0.0006 0.0006 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0001 0.0005 -0.0003 -0.0007 -0.0005 -0.0013 0.0003 30 FE2 1s 0.0012 -0.0021 0.0076 0.0094 -0.0440 0.0007 -0.0554 0.0297 0.0419 0.0896 31 FE2 1s 0.0044 -0.0049 0.0106 0.0203 -0.1002 0.0006 -0.1105 0.0594 0.0783 0.1901 32 FE2 1s -0.0045 -0.0045 0.0449 0.0275 -0.1073 0.0051 -0.1953 0.1040 0.1705 0.2733 33 FE2 1s -0.0410 -0.0227 -0.2070 0.0114 0.0966 -0.3031 2.1562 -0.9779 -2.1528 -1.9056 34 FE2 1s -0.3486 -0.3574 -3.4748 0.0686 1.4100 -0.6271 -1.7501 6.4156 2.1511 3.0192 35 FE2 1s 0.0808 -0.1738 -2.1480 -0.3045 0.9855 -0.1093 0.1969 1.6574 -0.0221 0.2142 36 FE2 2px 0.0020 -0.0001 0.0000 -0.0040 -0.0040 0.0042 -0.0013 0.0040 0.0000 -0.0064 37 FE2 2px 0.0146 -0.0004 -0.0001 -0.0294 -0.0298 0.0311 -0.0099 0.0292 0.0002 -0.0473 38 FE2 2px 0.0059 0.0059 -0.0009 0.0057 -0.0164 0.0235 -0.0069 0.0192 -0.0030 -0.0269 39 FE2 2px -0.3093 -0.3534 0.0062 -0.0396 0.3657 -0.4236 0.1820 -0.4807 0.0750 0.6493 40 FE2 2px 1.1430 -0.3936 0.1136 -1.4837 -0.6199 -0.4643 -0.2275 0.0822 0.1809 -0.3786 41 FE2 2pz 0.0014 0.0009 -0.0023 -0.0025 0.0112 0.0026 -0.0014 -0.0018 0.0030 -0.0047 42 FE2 2pz 0.0101 0.0064 -0.0167 -0.0186 0.0823 0.0193 -0.0106 -0.0131 0.0221 -0.0344 43 FE2 2pz 0.0091 0.0045 -0.0023 -0.0007 0.0155 0.0053 0.0165 -0.0475 -0.0096 -0.0072 44 FE2 2pz -0.1779 -0.1210 0.1040 0.1070 -0.7582 -0.2255 -0.1532 1.1434 -0.2119 0.6025 45 FE2 2pz 0.1275 -0.0967 -3.0051 -0.5268 2.0200 0.1480 -1.2118 2.4911 0.4544 0.5916 46 FE2 3d0 -0.0044 0.0044 0.0765 0.0058 0.0146 0.0015 0.0195 -0.0138 0.0348 0.0009 47 FE2 3d0 0.0013 0.0072 0.0365 0.0026 0.0723 -0.0058 0.0511 -0.0012 -0.0428 -0.0042 48 FE2 3d0 -0.0528 -0.1330 -0.5079 -0.3093 -0.8602 0.1796 -1.2244 1.0806 0.2724 0.0479 49 FE2 3d1+ -0.0046 0.0498 0.0002 0.0080 0.0033 -0.0108 0.0049 -0.0054 -0.0005 0.0171 50 FE2 3d1+ -0.0343 -0.0006 -0.0033 0.0093 -0.0025 0.0080 -0.0008 0.0029 0.0026 -0.0144 51 FE2 3d1+ 0.0703 -0.3202 0.0551 -0.2563 0.0378 -0.0757 -0.1018 0.0467 0.0113 -0.1424 52 FE2 3d2+ 0.0499 -0.0296 0.0042 -0.0102 -0.0012 -0.0086 -0.0072 0.0021 -0.0034 -0.0020 53 FE2 3d2+ -0.0140 -0.0306 0.0038 -0.0048 -0.0008 0.0101 -0.0114 0.0114 0.0002 -0.0140 54 FE2 3d2+ 0.3445 0.3433 -0.0668 0.0922 -0.0277 -0.2130 0.1471 -0.1884 0.0683 0.2224 55 FE2 4f0 -0.0008 0.0003 0.0021 0.0005 0.0005 -0.0003 0.0015 -0.0002 -0.0014 -0.0004 56 FE2 4f1+ -0.0012 0.0004 0.0002 -0.0020 -0.0012 0.0008 0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ 0.0013 -0.0013 0.0005 -0.0015 -0.0007 0.0006 0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 0.0000 -0.0001 0.0001 -0.0002 -0.0008 0.0008 59 H1 1s -0.0277 -0.0500 -0.0155 0.0028 -0.0104 0.0144 0.0361 -0.0163 -0.0738 0.0010 60 H1 1s 0.2833 0.3113 0.0530 -0.1441 -0.1203 -0.1107 0.1323 0.0665 -0.2693 -0.1955 61 H23 1s 0.0034 0.0404 -0.0256 0.0042 -0.0520 -0.0483 0.0304 -0.0031 -0.1377 -0.0471 62 H23 1s -0.1897 -0.2839 0.0506 0.1157 0.1609 0.0479 0.4072 -0.1310 -0.5347 -0.2414 63 O1 1s -0.0438 -0.0426 -0.0010 0.0276 0.0131 -0.0095 0.0546 -0.0271 -0.0250 0.0061 64 O1 1s 0.0544 0.0379 0.0207 -0.0541 -0.0404 0.0545 -0.1467 0.1006 0.0796 -0.0106 65 O1 2px 0.0681 0.1214 0.0296 -0.0091 0.0428 -0.0507 0.0082 0.0035 0.0591 -0.0746 66 O1 2px 0.0206 0.1274 0.0342 0.0116 0.0307 -0.0827 -0.0527 0.0076 0.1739 -0.0997 67 O1 2px -1.4258 -1.7197 -0.2119 0.6993 0.0172 0.3582 0.3984 -0.4387 -0.5973 1.0181 68 O1 2pz -0.0182 0.0132 0.0524 0.0542 0.0893 0.0302 -0.0135 0.0254 -0.0666 -0.0401 69 O1 2pz -0.0177 0.0124 0.0790 0.0574 0.2136 0.0363 -0.0128 0.0392 -0.1220 -0.0191 70 O1 2pz 0.2569 -0.2951 -0.4058 -0.3330 -0.6244 -0.7079 0.5238 -0.9695 0.7121 0.1798 71 O1 3d0 -0.0021 0.0012 0.0003 0.0020 0.0018 -0.0028 0.0003 -0.0026 0.0027 0.0026 72 O1 3d1+ 0.0000 -0.0011 -0.0012 -0.0003 -0.0020 -0.0024 0.0056 -0.0067 0.0002 -0.0048 73 O1 3d2+ 0.0015 0.0019 -0.0012 -0.0029 -0.0022 -0.0009 0.0019 -0.0002 -0.0098 -0.0046 74 O23 1s 0.0113 0.0365 0.0095 -0.0242 -0.0420 -0.0137 0.0580 0.0106 -0.0615 -0.0958 75 O23 1s 0.0595 -0.0155 0.0260 0.0643 0.1296 0.0265 -0.1409 -0.0255 0.1622 0.4114 76 O23 2px -0.0850 0.0284 -0.0204 -0.0864 -0.1255 -0.0544 -0.1022 0.0722 -0.0534 -0.0713 77 O23 2px -0.1140 0.0319 -0.0169 -0.1304 -0.1667 -0.0936 -0.1211 0.1197 -0.1524 -0.1620 78 O23 2px -0.0868 -0.1607 -0.1235 1.3525 1.8954 0.3613 1.0390 -1.4289 0.5506 1.5226 79 O23 2py 0.0995 0.1013 -0.0419 0.0617 -0.0793 -0.0734 -0.0397 0.0181 -0.0879 0.1310 80 O23 2py 0.0847 0.1195 -0.0390 0.1000 0.0163 -0.1199 0.0316 -0.0125 -0.2675 0.2023 81 O23 2py -1.0097 -1.5805 0.2217 -0.3070 0.9997 0.8203 -0.1712 -0.1699 1.1157 -0.8659 82 O23 2pz 0.0123 -0.0070 0.1062 -0.1078 0.1463 -0.0245 0.0126 0.0148 -0.0841 -0.0487 83 O23 2pz 0.0089 0.0045 0.1599 -0.1693 0.3100 -0.0020 -0.0028 0.0572 -0.1595 -0.0453 84 O23 2pz -0.1919 0.3769 -0.8591 1.5089 -0.8545 0.0719 0.6771 -0.7604 0.6353 -0.7110 85 O23 3d2- -0.0028 -0.0039 -0.0028 0.0028 0.0002 -0.0023 0.0048 -0.0039 -0.0157 -0.0029 86 O23 3d1- 0.0016 -0.0035 0.0031 -0.0008 0.0047 -0.0020 -0.0113 0.0060 0.0001 0.0134 87 O23 3d0 0.0022 -0.0009 0.0017 -0.0018 -0.0007 0.0049 -0.0011 -0.0001 0.0039 -0.0014 88 O23 3d1+ -0.0032 0.0042 0.0008 -0.0041 0.0010 0.0060 -0.0023 0.0049 0.0014 0.0093 89 O23 3d2+ -0.0030 -0.0026 0.0016 -0.0012 0.0002 -0.0016 -0.0040 0.0025 0.0100 0.0010 90 N12 1s 0.0072 -0.0016 0.0040 0.0007 0.0137 -0.0037 -0.0009 0.0498 -0.0539 0.0123 91 N12 2px -0.0531 -0.0218 -0.0148 -0.0389 0.0249 -0.2290 0.0258 -0.1220 0.0970 0.0757 92 N12 2px -0.2734 -0.2443 -0.0952 -0.1009 -0.0145 -0.6206 -0.0497 -0.3491 0.3328 0.2338 93 N12 2py 0.0148 0.0034 -0.0237 0.0527 -0.0482 0.1651 0.1002 -0.0253 0.0879 0.0287 94 N12 2py 0.1255 0.1455 -0.1766 0.2742 -0.0722 0.4732 0.2438 -0.1397 0.2479 0.2686 95 N12 2pz -0.0325 -0.0247 0.0350 -0.0222 0.0071 -0.0218 -0.2041 -0.2184 -0.0573 -0.0802 96 N12 2pz -0.0750 -0.0712 0.1218 -0.0904 0.0714 -0.0360 -0.5334 -0.5802 -0.1454 -0.3814 97 N3 1s 0.0004 0.0015 0.0018 -0.0031 0.0103 -0.0096 0.0032 0.0172 -0.0247 0.0163 98 N3 2px 0.0122 0.0157 0.0143 0.0098 0.0105 0.0876 -0.0346 -0.0972 -0.0236 0.0843 99 N3 2px -0.0034 0.0177 0.0847 0.0624 0.1029 0.2335 0.0008 -0.3117 -0.0731 0.2852 100 N3 2pz 0.0104 0.0326 0.0032 0.0042 -0.0338 0.0747 -0.0506 -0.0897 0.0138 -0.0307 101 N3 2pz 0.0627 0.1116 0.0317 0.0007 -0.0125 0.2044 -0.0920 -0.2260 0.0316 -0.0963 102 N45 1s 0.0033 -0.0116 -0.0008 0.0084 -0.0766 -0.0032 -0.0013 -0.0022 -0.0145 0.0206 103 N45 2px -0.2046 0.1525 0.0340 0.2156 0.0913 -0.0370 -0.0237 0.0256 0.0057 -0.1171 104 N45 2px -0.7341 0.3170 0.0887 0.6093 0.2399 -0.0795 -0.1536 0.0584 0.0103 -0.4313 105 N45 2py 0.1180 -0.1266 0.0906 0.0286 0.0973 -0.0094 0.0223 0.0055 -0.0026 -0.1294 106 N45 2py 0.4602 -0.2827 0.1795 0.0313 0.1467 -0.0672 0.0547 -0.1247 -0.0204 -0.3523 107 N45 2pz 0.0765 -0.0773 0.2617 0.1436 -0.1952 -0.0656 -0.0442 0.0421 0.0562 0.0138 108 N45 2pz 0.1532 -0.2924 0.6765 0.4920 -1.4026 -0.1901 -0.5674 0.5577 0.3780 -0.0597 109 N6 1s -0.0019 0.0061 0.0003 0.0142 -0.0250 -0.0118 0.0064 -0.0137 -0.0115 0.0366 110 N6 2px 0.0153 -0.0352 -0.0440 0.1746 -0.0209 -0.0465 -0.0524 0.0025 0.0033 0.0508 111 N6 2px 0.0315 -0.0780 -0.1013 0.5813 0.0583 -0.2453 -0.0683 -0.0448 0.0249 0.3708 112 N6 2pz -0.1006 0.0677 0.1210 -0.0872 -0.0812 0.0356 0.0543 -0.0245 0.0166 0.0984 113 N6 2pz -0.3028 0.1621 0.3190 -0.2952 -0.4897 0.0748 0.0374 0.0232 0.1111 0.4768 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0500 0.0748 0.0899 0.1103 0.1227 0.1563 0.1614 0.1968 0.2021 0.2185 1 FE1 1s -0.0312 -0.0064 -0.0600 -0.0052 0.0811 -0.0389 0.0250 -0.0020 0.0111 -0.0068 2 FE1 1s -0.0602 -0.0126 -0.1151 -0.0006 0.1619 -0.0504 0.0390 0.0075 0.0120 -0.0114 3 FE1 1s -0.1041 -0.0239 -0.2145 -0.0620 0.2587 -0.2517 0.1320 -0.0550 0.0792 -0.0322 4 FE1 1s 0.7608 0.6718 1.7349 1.3942 -0.0798 3.1262 -1.4250 0.0261 -0.3326 0.1503 5 FE1 1s -1.7856 4.4612 5.4366 5.0106 5.8338 -6.2079 3.4667 5.0388 1.5641 -2.2201 6 FE1 1s -0.2302 0.5187 0.5582 0.5438 0.3424 -0.4522 0.3046 0.3524 -0.0619 -0.0970 7 FE1 2px 0.0020 0.0044 -0.0028 0.0026 0.0003 -0.0072 -0.0139 -0.0048 -0.0057 -0.0003 8 FE1 2px 0.0146 0.0322 -0.0203 0.0186 0.0022 -0.0526 -0.1011 -0.0351 -0.0418 -0.0020 9 FE1 2px 0.0156 0.0304 -0.0303 0.0254 -0.0046 -0.0386 -0.0771 -0.0300 -0.0457 -0.0174 10 FE1 2px -0.2337 -0.7777 0.6583 -0.3632 0.1823 0.4595 1.0459 0.3683 0.7606 0.2616 11 FE1 2px -0.5885 0.4606 0.7330 -0.6280 0.3405 -0.3801 -0.8753 0.1165 -0.0701 -0.5513 12 FE1 2pz -0.0009 -0.0004 -0.0027 -0.0023 -0.0011 -0.0122 0.0072 0.0009 -0.0011 -0.0004 13 FE1 2pz -0.0066 -0.0028 -0.0194 -0.0166 -0.0078 -0.0889 0.0527 0.0062 -0.0083 -0.0032 14 FE1 2pz -0.0227 0.0153 0.0016 0.0102 0.0204 -0.0916 0.0530 0.0392 -0.0278 -0.0069 15 FE1 2pz 0.3284 -0.6444 -0.1645 -0.8510 -1.6974 1.0276 -0.7975 -0.6609 0.6175 0.2160 16 FE1 2pz 0.8128 -1.5013 -1.6515 -1.5344 -1.2779 1.4668 -0.8955 -1.4415 -0.1001 0.4610 17 FE1 3d0 -0.0061 0.0185 0.0206 0.0279 0.0564 0.0396 -0.0153 -0.0756 0.0571 -0.0061 18 FE1 3d0 0.0063 0.0535 0.0714 0.0552 0.0508 0.0285 -0.0078 -0.1083 0.0696 -0.0032 19 FE1 3d0 -0.3953 -0.1934 -0.8956 -0.0531 0.3658 -0.3446 0.3782 2.5869 -2.3211 0.0651 20 FE1 3d1+ 0.0204 0.0018 -0.0010 -0.0069 0.0020 -0.0311 -0.0463 -0.0066 0.0002 -0.0326 21 FE1 3d1+ 0.0216 0.0132 0.0017 -0.0296 0.0063 0.0051 0.0284 0.0124 0.0444 -0.0242 22 FE1 3d1+ -0.2641 -0.1117 -0.0006 0.1053 -0.0908 0.1517 0.0605 -0.0661 -0.1614 -0.3308 23 FE1 3d2+ 0.0078 0.0183 -0.0021 0.0001 -0.0002 0.0098 0.0296 0.0206 0.0439 0.0012 24 FE1 3d2+ 0.0267 0.0133 -0.0046 0.0158 0.0019 -0.0228 -0.0056 0.0170 0.0355 0.0513 25 FE1 3d2+ -0.5394 -0.1892 0.0991 -0.1034 -0.0522 0.0587 -0.3384 -0.1087 -0.6432 -0.1990 26 FE1 4f0 -0.0012 0.0009 -0.0002 0.0011 0.0019 0.0007 0.0005 0.0016 -0.0010 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0000 0.0005 -0.0012 0.0003 -0.0003 -0.0004 0.0003 -0.0026 28 FE1 4f2+ 0.0013 -0.0006 0.0002 -0.0003 0.0003 0.0003 0.0009 0.0010 0.0011 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0016 0.0017 -0.0011 -0.0008 0.0008 0.0000 30 FE2 1s -0.0149 0.0188 0.0196 0.0283 0.0096 0.0145 -0.0039 -0.0188 -0.0065 0.0055 31 FE2 1s -0.0336 0.0387 0.0424 0.0654 0.0309 0.0449 -0.0178 -0.0457 -0.0052 0.0126 32 FE2 1s -0.0380 0.0635 0.0587 0.0647 -0.0194 -0.0231 0.0328 -0.0349 -0.0623 0.0140 33 FE2 1s 0.2405 -0.2597 -0.2968 0.0727 1.2837 1.8183 -1.1546 -0.8240 1.5299 -0.1263 34 FE2 1s 0.8881 -4.6604 -6.4565 -5.5277 -5.5318 4.3224 -2.5202 -4.4403 -2.0063 2.1506 35 FE2 1s 0.4200 -0.5032 -0.3797 -0.5933 -0.6802 0.3140 -0.2160 -0.5591 0.0624 0.1269 36 FE2 2px 0.0013 -0.0110 -0.0009 0.0165 -0.0018 -0.0014 0.0003 -0.0036 -0.0028 -0.0028 37 FE2 2px 0.0093 -0.0811 -0.0064 0.1224 -0.0129 -0.0108 0.0025 -0.0269 -0.0211 -0.0210 38 FE2 2px -0.0110 -0.0536 -0.0053 0.0658 -0.0147 -0.0062 -0.0076 -0.0130 -0.0099 -0.0417 39 FE2 2px 0.2733 1.2851 -0.1741 -1.3056 0.1753 0.1526 0.0441 0.2117 0.1394 0.7670 40 FE2 2px 0.9888 0.0929 -0.3811 0.4881 -0.0109 0.4469 0.8670 -0.0375 -0.0245 -0.0284 41 FE2 2pz -0.0006 -0.0001 -0.0012 0.0038 0.0121 0.0097 -0.0055 0.0048 0.0034 -0.0022 42 FE2 2pz -0.0047 -0.0006 -0.0088 0.0284 0.0897 0.0724 -0.0411 0.0353 0.0254 -0.0165 43 FE2 2pz -0.0099 0.0378 0.0368 0.0567 0.0706 0.0249 -0.0062 0.0183 -0.0034 -0.0074 44 FE2 2pz 0.2410 -0.6105 -0.4555 -0.9072 -1.3494 0.2995 -0.3436 -1.4853 0.7644 0.2667 45 FE2 2pz 0.6185 -1.4901 -1.7077 -1.7579 -1.8683 1.2201 -0.7578 -1.3263 -0.3208 0.5451 46 FE2 3d0 -0.0099 0.0219 0.0063 0.0218 0.0458 0.0086 0.0071 -0.0515 0.0007 0.0033 47 FE2 3d0 0.0171 0.0263 0.0210 0.0211 0.0152 0.0455 -0.0100 -0.0540 0.0051 0.0052 48 FE2 3d0 0.0939 -1.1075 -0.4800 -1.0592 -1.2824 -0.2265 -0.4734 0.7608 1.0964 -0.1625 49 FE2 3d1+ -0.0147 0.0126 0.0171 -0.0427 0.0152 0.0053 -0.0054 -0.0217 -0.0469 0.0312 50 FE2 3d1+ 0.0010 -0.0378 -0.0156 0.0460 -0.0065 0.0056 -0.0025 -0.0264 -0.0471 0.0048 51 FE2 3d1+ 0.3530 0.2732 0.0847 0.1382 0.0610 -0.3076 -0.1314 0.6830 1.3019 0.4210 52 FE2 3d2+ 0.0021 0.0246 0.0110 -0.0104 0.0021 -0.0252 -0.0264 0.0334 0.0836 -0.0244 53 FE2 3d2+ 0.0209 0.0066 -0.0086 0.0320 -0.0116 -0.0293 -0.0303 0.0312 0.0527 0.0332 54 FE2 3d2+ -0.1241 -0.3868 -0.1751 -0.1209 0.0451 0.7146 0.8449 -0.8177 -1.8564 0.4706 55 FE2 4f0 0.0006 0.0005 0.0009 0.0011 -0.0004 -0.0006 0.0008 0.0006 -0.0013 0.0002 56 FE2 4f1+ -0.0001 -0.0001 -0.0010 0.0016 -0.0010 0.0001 0.0000 -0.0004 0.0004 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0010 0.0014 -0.0007 0.0003 -0.0003 -0.0007 -0.0011 -0.0028 58 FE2 4f3+ 0.0001 0.0011 0.0006 0.0020 0.0021 0.0020 -0.0012 -0.0002 0.0011 -0.0003 59 H1 1s -0.0080 0.0030 -0.0035 -0.0244 -0.0884 -0.0243 0.0296 0.0308 -0.0032 -0.1552 60 H1 1s 0.0634 0.0234 0.0561 -0.2644 -0.8273 -0.2551 0.4882 0.0963 -0.1534 -2.1456 61 H23 1s 0.0620 -0.0218 0.0349 -0.0399 -0.1133 -0.0824 0.0206 0.0559 -0.0636 0.1683 62 H23 1s 0.4226 -0.0753 0.3705 -0.2784 -0.9719 -1.1149 0.2509 0.2758 -0.3889 2.1914 63 O1 1s 0.0085 0.0041 0.0229 -0.0439 -0.0774 -0.0188 0.0540 -0.0029 0.0211 -0.0224 64 O1 1s 0.0092 -0.0924 -0.1545 0.4957 0.4245 0.1765 -0.5761 -0.0788 -0.0455 0.1779 65 O1 2px 0.0522 0.0153 0.0464 -0.0426 -0.0042 -0.0189 -0.0016 0.0075 0.0386 0.2173 66 O1 2px 0.0952 -0.0092 0.0519 -0.1331 0.0677 -0.0507 0.0019 0.1373 0.1281 0.7105 67 O1 2px -0.2795 -0.3036 -0.4407 0.5204 0.6800 0.5152 -0.8454 0.2965 0.4615 1.7202 68 O1 2pz -0.0572 -0.0034 0.0404 -0.0779 0.0752 -0.0836 -0.0288 0.0229 -0.0314 0.0017 69 O1 2pz -0.1013 0.0132 0.1834 -0.1464 0.1641 -0.1949 -0.0705 0.0704 -0.0845 0.0240 70 O1 2pz 0.9310 0.7839 -2.9968 -0.3756 -0.7642 1.4413 0.4989 -0.8429 -1.6546 0.8998 71 O1 3d0 -0.0001 -0.0006 0.0012 -0.0018 0.0082 0.0140 -0.0005 -0.0041 -0.0059 0.0066 72 O1 3d1+ 0.0010 0.0064 -0.0142 -0.0044 0.0026 -0.0033 -0.0010 -0.0021 0.0001 -0.0005 73 O1 3d2+ 0.0017 -0.0007 0.0001 -0.0021 -0.0079 0.0024 -0.0018 0.0047 -0.0054 -0.0159 74 O23 1s 0.0596 0.0053 0.0646 -0.0062 -0.1236 -0.0949 0.0089 -0.0672 -0.0328 0.0336 75 O23 1s -0.2427 0.0486 -0.1623 -0.0942 0.8303 1.0068 -0.0792 0.2988 0.2567 -0.2514 76 O23 2px 0.0641 0.0102 0.0331 -0.0105 0.1140 0.0303 -0.0233 -0.0624 -0.1799 0.0565 77 O23 2px 0.1758 0.0549 0.1596 -0.0782 0.2093 0.1089 0.0181 -0.2041 -0.4149 0.1848 78 O23 2px -1.3942 -0.9607 -0.5276 0.7469 -1.4763 -0.8727 0.2544 -0.9160 -1.3370 1.3937 79 O23 2py -0.0186 0.0209 -0.0256 0.0116 0.0789 -0.0105 0.0037 0.1186 0.1329 0.2060 80 O23 2py 0.0580 0.1313 0.0971 0.0537 0.1103 -0.0778 0.0146 0.1763 0.4371 0.6941 81 O23 2py 0.7791 0.5856 0.6470 -0.5921 -0.9672 -1.8378 0.5873 -0.0588 0.8285 1.3225 82 O23 2pz 0.0550 0.0014 -0.1171 0.0777 0.0535 -0.0634 0.1371 0.0755 -0.0140 -0.0322 83 O23 2pz 0.1508 0.0892 -0.1422 0.2292 0.0571 -0.1190 0.3013 0.1998 -0.0659 -0.0877 84 O23 2pz -1.6736 -2.4417 -1.2327 -1.8157 -0.1840 0.9607 -1.4675 -0.7047 -1.1850 0.4478 85 O23 3d2- 0.0072 -0.0021 0.0030 -0.0114 -0.0100 0.0034 0.0021 0.0208 0.0068 0.0153 86 O23 3d1- 0.0065 0.0137 0.0076 0.0022 -0.0107 0.0031 -0.0115 0.0038 -0.0011 -0.0026 87 O23 3d0 -0.0003 0.0017 -0.0004 0.0105 0.0126 0.0146 -0.0153 -0.0019 0.0152 -0.0086 88 O23 3d1+ 0.0063 0.0001 0.0030 0.0080 -0.0067 0.0090 0.0087 0.0009 -0.0065 0.0019 89 O23 3d2+ 0.0005 0.0083 0.0034 -0.0094 0.0102 0.0026 0.0096 0.0018 0.0185 -0.0087 90 N12 1s 0.0000 -0.0123 -0.0537 -0.0220 0.0296 -0.0469 -0.0333 -0.0302 -0.0136 0.0031 91 N12 2px 0.1421 -0.1924 0.1208 0.0451 0.0024 -0.0406 -0.0826 0.0306 0.0089 -0.0424 92 N12 2px 0.5705 -0.8672 0.4703 0.1189 -0.0586 -0.0122 -0.3138 0.5169 0.1336 -0.1429 93 N12 2py 0.0984 0.0677 0.0596 -0.0086 -0.0560 0.0870 -0.0138 0.0652 -0.0778 0.0336 94 N12 2py 0.1967 0.0657 0.1335 -0.1813 -0.4259 0.9618 0.1352 0.8728 -0.6780 0.0312 95 N12 2pz -0.1231 0.0524 0.0028 0.0470 -0.1257 0.0560 0.0069 -0.1504 0.0558 0.0871 96 N12 2pz -0.3342 0.1747 0.1966 0.1012 -0.7683 0.8210 0.1486 -1.3945 1.0915 0.3849 97 N3 1s -0.0042 -0.0199 -0.0269 -0.0069 0.0082 0.0142 0.0567 -0.0016 0.0157 0.0021 98 N3 2px 0.1529 -0.0870 -0.0314 -0.0452 0.0684 -0.0573 0.0033 -0.0484 0.0293 -0.0099 99 N3 2px 0.4651 -0.3815 0.0313 -0.2127 0.4403 -0.2785 0.4644 -0.4736 0.5508 -0.1631 100 N3 2pz 0.0753 0.0063 0.0742 -0.0390 -0.0062 0.0100 -0.0517 -0.0903 0.0355 -0.0598 101 N3 2pz 0.2630 0.0372 0.2940 -0.1134 -0.1386 0.0326 -0.6720 -0.7054 0.1982 -0.1341 102 N45 1s 0.0106 0.0047 0.0286 0.0625 -0.0009 -0.0197 0.0378 -0.0135 -0.0011 0.0163 103 N45 2px 0.1019 0.0460 -0.1346 0.0290 -0.0453 -0.0010 -0.0555 0.0655 0.0912 -0.0486 104 N45 2px 0.4542 0.3846 -0.5936 0.2237 -0.1895 -0.1980 -0.5355 0.7748 1.1168 -0.3858 105 N45 2py 0.0100 -0.0890 -0.0180 -0.1406 0.0187 0.0563 -0.0167 0.0398 -0.0027 0.0219 106 N45 2py -0.1842 -0.3842 -0.0263 -0.9257 0.2690 0.5024 -0.0497 0.2367 -0.5782 0.0304 107 N45 2pz 0.0407 -0.0180 -0.0560 -0.0078 -0.0243 0.0568 -0.0051 0.0205 -0.0433 -0.0417 108 N45 2pz 0.2337 -0.7884 -0.6696 -0.3072 -0.7022 0.3001 -0.0419 0.0812 -0.1270 -0.0913 109 N6 1s -0.0199 0.0361 0.0246 -0.0277 0.0021 -0.0181 -0.0119 -0.0048 0.0024 -0.0156 110 N6 2px 0.0221 0.0707 0.0331 0.0075 0.0148 -0.0120 0.0255 -0.0248 -0.0382 0.0264 111 N6 2px 0.0622 0.5151 0.1610 -0.2926 0.0376 -0.0241 0.1785 -0.4228 -0.3563 0.0145 112 N6 2pz -0.0957 -0.0441 -0.0132 -0.0270 -0.0294 -0.0078 -0.0523 0.0452 0.0269 0.0658 113 N6 2pz -0.3986 -0.1919 -0.1336 -0.6074 -0.3441 -0.1446 -0.4519 0.3728 0.5585 0.1382 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2634 0.2799 0.3040 0.3472 0.3730 0.3819 0.6478 0.7125 0.7859 0.7962 1 FE1 1s -0.0033 0.0020 0.0183 -0.0116 0.0819 0.0538 0.0333 -0.0032 0.0006 -0.0085 2 FE1 1s -0.0022 -0.0018 0.0389 -0.0203 0.1480 0.0960 0.0985 -0.0076 -0.0058 -0.0069 3 FE1 1s -0.0304 0.0312 0.0545 -0.0539 0.3656 0.2446 -0.0042 -0.0075 0.0374 -0.0774 4 FE1 1s 0.3984 -0.3942 0.0828 0.3334 -2.2376 -2.2341 0.3727 0.0401 -0.9257 -0.1622 5 FE1 1s -2.0103 3.3221 0.7512 1.9327 -6.4378 11.4024 2.0708 -0.2943 4.1624 1.8058 6 FE1 1s -0.0529 0.1918 -0.3188 0.1827 -0.4793 0.6531 -0.0555 -0.0379 0.0566 -0.0239 7 FE1 2px 0.0012 -0.0007 0.0001 -0.0178 -0.0036 0.0035 0.0022 0.0037 -0.0113 0.0092 8 FE1 2px 0.0085 -0.0052 0.0006 -0.1302 -0.0261 0.0254 0.0164 0.0275 -0.0843 0.0686 9 FE1 2px 0.0352 -0.0003 0.0021 -0.1399 -0.0276 0.0184 -0.0080 -0.0155 0.0520 -0.0466 10 FE1 2px -1.0844 -0.6686 -0.0875 2.2196 0.4592 -0.2899 0.0731 0.3680 -0.2182 0.2021 11 FE1 2px 0.1234 0.4295 -0.0454 1.0527 0.3201 -0.5057 -0.1143 -0.3298 0.3329 -0.2754 12 FE1 2pz -0.0013 0.0015 -0.0038 0.0024 -0.0173 0.0009 0.0125 -0.0007 -0.0097 -0.0031 13 FE1 2pz -0.0098 0.0107 -0.0281 0.0178 -0.1262 0.0065 0.0933 -0.0054 -0.0727 -0.0232 14 FE1 2pz -0.0088 0.0100 -0.0424 0.0288 -0.1654 -0.0483 -0.0666 0.0077 0.0583 0.0675 15 FE1 2pz 0.0075 -0.0649 1.4605 -0.5615 3.1553 1.1561 0.4992 -0.0907 0.3540 -0.2452 16 FE1 2pz 0.3458 -0.7197 0.1661 -0.5400 1.5587 -2.6065 -0.5462 0.1109 -0.7479 -0.4095 17 FE1 3d0 -0.0059 0.0237 -0.0575 0.0248 -0.0662 0.0523 -0.1445 0.0159 0.1840 0.2607 18 FE1 3d0 0.0015 0.0210 -0.0877 0.0038 0.0124 0.0274 0.1991 -0.0210 -0.2600 -0.3835 19 FE1 3d0 0.3446 -0.9239 -0.5747 -0.2454 -0.3430 -3.1368 -1.2918 0.2331 -0.9024 0.4161 20 FE1 3d1+ 0.0855 0.0023 0.0047 0.0114 -0.0030 0.0036 -0.0111 -0.0219 0.1160 -0.1347 21 FE1 3d1+ 0.0869 -0.0166 0.0008 0.0515 0.0167 -0.0134 0.0554 0.0806 -0.3749 0.3646 22 FE1 3d1+ -1.5455 1.1440 -0.0847 -2.3147 -0.2042 -0.1734 -0.1294 -0.4952 0.6119 -0.5262 23 FE1 3d2+ 0.0618 -0.0787 -0.0037 -0.0053 -0.0099 -0.0013 0.0010 0.0520 -0.0207 -0.0003 24 FE1 3d2+ 0.0920 -0.0950 0.0050 -0.0060 -0.0173 0.0358 -0.0248 -0.1052 0.1484 -0.0770 25 FE1 3d2+ -2.0456 2.1927 -0.0107 0.6379 0.4376 -0.5054 0.0387 -0.2997 -0.1484 -0.0100 26 FE1 4f0 0.0003 -0.0006 -0.0026 -0.0007 0.0025 -0.0005 -0.0036 0.0005 0.0023 0.0038 27 FE1 4f1+ -0.0001 0.0005 -0.0003 -0.0032 -0.0002 -0.0007 -0.0005 0.0007 0.0012 -0.0019 28 FE1 4f2+ -0.0003 0.0012 0.0001 0.0040 0.0010 -0.0003 0.0003 0.0006 -0.0006 0.0002 29 FE1 4f3+ 0.0009 -0.0008 0.0007 -0.0004 0.0033 0.0007 0.0004 -0.0001 -0.0006 -0.0010 30 FE2 1s 0.0062 0.0015 -0.0942 -0.0005 0.0038 -0.0242 0.0105 0.0016 -0.0034 0.0035 31 FE2 1s 0.0119 0.0054 -0.1990 -0.0031 0.0134 -0.0632 0.0715 0.0034 0.0298 0.0341 32 FE2 1s 0.0260 -0.0056 -0.3261 0.0067 -0.0095 -0.0370 -0.1795 0.0069 -0.1777 -0.1005 33 FE2 1s -0.1572 0.2766 2.5535 0.1433 -0.3688 0.9189 1.8492 -0.1725 1.0449 0.0672 34 FE2 1s 1.7931 -3.2725 -0.6277 -2.0326 6.3468 -11.3541 -2.4846 0.3415 -4.2475 -1.7555 35 FE2 1s 0.0795 -0.1912 0.0825 -0.1844 0.7050 -0.5932 -0.1546 0.0401 -0.0527 0.0057 36 FE2 2px -0.0108 -0.0106 -0.0007 0.0123 0.0028 -0.0008 -0.0001 -0.0187 -0.0031 0.0022 37 FE2 2px -0.0804 -0.0787 -0.0050 0.0922 0.0206 -0.0061 -0.0008 -0.1417 -0.0237 0.0166 38 FE2 2px -0.0490 -0.0342 -0.0016 0.0609 0.0105 -0.0035 0.0020 0.0959 0.0142 -0.0118 39 FE2 2px 0.7522 0.2688 0.0316 -1.9090 -0.4445 0.2910 -0.0617 -0.4297 0.1907 -0.1321 40 FE2 2px 0.8582 0.7642 0.0501 -0.6614 -0.0843 -0.0596 0.0398 0.6404 -0.0906 0.1293 41 FE2 2pz -0.0001 0.0027 -0.0120 0.0027 -0.0057 0.0152 -0.0236 0.0008 -0.0072 0.0001 42 FE2 2pz -0.0007 0.0199 -0.0893 0.0203 -0.0429 0.1141 -0.1788 0.0062 -0.0551 0.0008 43 FE2 2pz 0.0071 0.0086 -0.1411 0.0104 -0.0327 -0.0034 0.0937 -0.0044 0.0035 -0.0258 44 FE2 2pz -0.1126 -0.0939 3.0867 -0.3657 1.5289 -0.0786 0.4385 -0.0677 0.2454 -0.2279 45 FE2 2pz 0.4404 -0.8095 -0.0687 -0.5381 1.8928 -2.6847 -0.1218 0.0681 -0.3503 -0.0356 46 FE2 3d0 0.0119 -0.0202 0.0744 -0.0199 0.1343 -0.0692 -0.1322 0.0254 0.2372 0.3008 47 FE2 3d0 0.0132 -0.0048 -0.0731 0.0045 -0.0194 0.0611 0.2534 -0.0530 -0.5213 -0.6524 48 FE2 3d0 -0.6608 0.8103 1.8664 0.1276 -0.7702 2.9343 0.4820 -0.0861 1.9622 1.1945 49 FE2 3d1+ 0.0059 -0.0513 0.0046 -0.0144 -0.0156 0.0366 -0.0039 -0.1984 -0.0623 0.1529 50 FE2 3d1+ -0.0243 -0.0262 0.0010 0.0414 0.0025 0.0131 0.0155 0.6577 0.1856 -0.3563 51 FE2 3d1+ -0.1904 1.6656 -0.1169 -1.7588 0.0517 -0.7199 -0.0894 -1.0672 -0.0917 0.2576 52 FE2 3d2+ -0.0423 -0.0152 -0.0147 -0.0135 0.0220 -0.0679 -0.0113 -0.0469 0.0603 -0.2064 53 FE2 3d2+ -0.0427 0.0071 0.0014 0.0090 -0.0220 0.0645 0.0285 0.2471 -0.1098 0.4318 54 FE2 3d2+ 1.7268 0.1708 0.2533 0.0293 -0.3246 0.7876 0.0264 -0.0823 -0.0354 -0.3230 55 FE2 4f0 0.0004 -0.0001 -0.0002 0.0002 -0.0035 -0.0038 0.0008 -0.0002 -0.0043 -0.0032 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0024 0.0005 -0.0008 0.0000 0.0020 0.0006 -0.0010 57 FE2 4f2+ -0.0025 -0.0023 -0.0003 0.0017 0.0002 0.0002 0.0000 0.0015 -0.0004 0.0006 58 FE2 4f3+ -0.0002 0.0004 -0.0027 0.0002 -0.0003 0.0007 0.0004 -0.0003 0.0001 0.0000 59 H1 1s 0.0575 0.0209 -0.0402 -0.0143 0.0122 -0.0181 0.0777 0.0752 0.0314 -0.1621 60 H1 1s 0.8798 0.7186 -1.0324 0.0102 0.9977 0.2909 -0.3389 -0.0812 -0.0190 0.2826 61 H23 1s -0.0596 -0.0273 -0.0768 -0.0042 0.0081 0.0595 0.1732 -0.0984 -0.2005 -0.0318 62 H23 1s -0.7387 -0.6772 -2.1716 -0.3720 1.7534 1.1484 -0.7020 0.1485 0.2571 0.0538 63 O1 1s 0.0428 0.0527 0.0078 0.0400 -0.0156 -0.0347 -0.0194 0.0149 0.0126 0.0009 64 O1 1s -0.5379 -0.8591 0.0869 -0.4712 -0.1224 0.1653 -0.0219 0.1542 0.0824 -0.2026 65 O1 2px -0.0583 -0.0611 0.1502 0.0093 -0.1638 -0.0975 0.0731 0.0511 0.0220 -0.0733 66 O1 2px -0.1563 -0.1142 0.4686 0.1329 -0.4687 -0.2250 0.0059 0.0769 0.1117 0.0221 67 O1 2px -1.3246 -1.8768 1.0055 -0.5099 -1.1820 0.0157 0.2621 0.0569 0.1005 0.0866 68 O1 2pz 0.0887 0.0221 0.1117 -0.1564 0.0579 0.0471 0.0170 0.0525 -0.0183 0.0366 69 O1 2pz 0.2475 0.0687 0.2544 -0.5131 0.1429 0.0526 0.0556 0.0377 0.0553 -0.0076 70 O1 2pz 2.1637 -1.6200 -0.7768 -0.7415 0.5176 -2.4325 -0.8360 0.6072 -1.7182 -0.4732 71 O1 3d0 -0.0037 0.0079 0.0030 0.0034 0.0049 0.0059 -0.0228 -0.0007 0.0195 0.0434 72 O1 3d1+ -0.0001 0.0026 0.0102 -0.0085 0.0133 0.0012 0.0097 0.0232 -0.0011 0.0057 73 O1 3d2+ -0.0010 -0.0043 0.0028 -0.0066 -0.0085 -0.0040 0.0221 0.0178 0.0017 -0.0481 74 O23 1s -0.0453 -0.0551 0.0015 -0.0275 -0.0558 -0.0437 -0.0388 -0.0075 -0.0010 0.0253 75 O23 1s 0.5560 0.8412 0.3101 0.4511 0.1598 -0.1595 0.0070 -0.1579 -0.2917 -0.0546 76 O23 2px -0.1163 -0.0069 -0.1578 -0.0522 0.1497 0.1366 -0.0609 -0.0855 -0.1119 0.1936 77 O23 2px -0.2479 0.0973 -0.4693 -0.0807 0.4596 0.3104 -0.0212 0.1469 0.1642 -0.3067 78 O23 2px -1.3801 -0.5444 -0.9807 -0.4658 0.6124 1.3044 -0.2107 -0.2658 -0.2843 -0.1864 79 O23 2py 0.0311 -0.0474 -0.2747 -0.0207 0.2788 0.1576 -0.1582 0.1230 0.1537 -0.1233 80 O23 2py 0.0870 -0.1394 -0.8365 0.0042 0.8248 0.4275 -0.0174 -0.0122 -0.1229 -0.0415 81 O23 2py -0.5830 -1.7721 -2.0673 -0.6485 1.4771 0.7689 -0.4633 0.2243 0.0448 -0.1531 82 O23 2pz -0.0967 -0.0502 0.2186 0.1164 0.2037 0.0554 0.0296 -0.0512 0.0381 -0.0257 83 O23 2pz -0.2702 -0.1512 0.4981 0.3774 0.5314 0.0241 0.1080 -0.0381 0.1191 -0.0126 84 O23 2pz -0.4825 -1.0986 -2.0963 -0.3507 2.4673 -7.3996 -1.8381 -0.2830 -3.0046 -1.2394 85 O23 3d2- 0.0083 0.0079 0.0052 0.0119 -0.0087 -0.0116 0.0398 -0.0106 -0.0397 -0.0480 86 O23 3d1- -0.0069 0.0138 -0.0168 -0.0080 -0.0279 0.0003 -0.0106 0.0377 -0.0241 0.0089 87 O23 3d0 0.0061 -0.0079 0.0022 -0.0032 0.0119 -0.0046 -0.0480 0.0086 0.0498 0.0443 88 O23 3d1+ 0.0113 -0.0102 -0.0074 0.0140 -0.0192 0.0131 -0.0088 -0.0140 0.0000 0.0136 89 O23 3d2+ 0.0141 0.0098 -0.0046 0.0089 0.0129 -0.0119 -0.0263 0.0307 0.0529 -0.0345 90 N12 1s 0.0129 0.0180 -0.0051 0.0494 -0.0063 -0.0183 0.0546 0.0171 -0.0844 0.0436 91 N12 2px 0.0789 -0.0695 -0.0172 0.0509 -0.0345 -0.0835 -0.2189 0.0050 0.1315 -0.0041 92 N12 2px 1.0750 -1.2883 0.1177 -0.1425 0.2090 -0.1731 0.1732 0.2849 -0.6411 0.3637 93 N12 2py -0.0443 0.0533 -0.0317 0.0400 -0.0694 -0.1672 -0.4432 -0.0911 0.4819 -0.2283 94 N12 2py -1.0686 0.4301 0.1647 -0.2600 0.6592 -0.8090 0.1857 0.0829 -0.7358 0.2400 95 N12 2pz 0.0697 0.0142 -0.0264 0.0869 -0.0562 -0.0511 -0.2276 -0.0908 0.2905 -0.1844 96 N12 2pz 0.3520 -0.2732 -0.0298 0.4471 0.1733 0.8072 0.7951 0.1367 -0.5472 0.1471 97 N3 1s -0.0095 -0.0223 -0.0054 -0.0458 -0.0215 -0.0007 0.0077 -0.0221 0.0474 -0.0454 98 N3 2px -0.0223 0.0373 0.0174 0.0203 0.0354 0.0790 0.1338 -0.0733 0.1116 -0.1512 99 N3 2px -0.6274 0.3007 -0.1412 0.0635 -0.2091 0.3255 0.1175 0.1229 -0.1682 0.2918 100 N3 2pz -0.0563 -0.0059 -0.0368 -0.0779 -0.0312 -0.0926 -0.1054 0.1521 -0.2577 0.2493 101 N3 2pz -0.2625 0.6006 -0.0103 -0.2587 0.1416 0.2760 0.3369 -0.3543 0.4601 -0.5558 102 N45 1s 0.0207 0.0417 0.0237 -0.0272 0.0029 -0.0192 0.0762 -0.0884 0.0396 0.0285 103 N45 2px -0.0283 0.0331 0.0834 -0.0421 -0.0382 0.1309 -0.3114 0.0136 -0.1603 -0.0348 104 N45 2px -0.7638 0.0884 -0.2364 -0.2012 -0.2384 0.1312 0.3704 -0.7275 0.4175 0.4075 105 N45 2py 0.0257 0.0473 0.1622 0.0289 -0.0600 0.2684 -0.5302 0.4879 -0.2248 -0.1973 106 N45 2py 0.4221 -0.1656 -0.1263 0.2697 -0.7207 1.2077 0.7019 -0.5385 0.8162 0.3972 107 N45 2pz -0.0133 -0.0795 -0.1018 0.0017 -0.0120 -0.0336 0.2901 -0.3161 0.2091 0.1211 108 N45 2pz 0.0414 0.0143 0.5709 0.3327 -0.3197 0.9622 -0.6571 0.6710 -0.0747 -0.0214 109 N6 1s -0.0249 -0.0381 0.0106 0.0250 0.0009 0.0037 0.0422 0.0830 0.0355 0.0050 110 N6 2px 0.0498 0.0113 -0.0841 -0.0251 0.0072 -0.0886 0.3355 0.4049 0.2333 0.0332 111 N6 2px 0.2352 -0.5221 0.1408 -0.0601 0.2399 -0.2961 -0.4316 -0.7476 -0.5224 -0.2733 112 N6 2pz 0.0062 0.0873 -0.0472 -0.0285 0.0009 -0.0374 0.1549 0.2977 0.1104 0.0712 113 N6 2pz -0.3461 0.3124 0.2248 -0.3302 -0.1195 0.2061 -0.3922 -0.6644 -0.1003 0.0560 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8316 0.8893 0.9930 1.0855 1.1536 1.1781 1.2094 1.2136 1.2469 1.2702 1 FE1 1s 0.0025 0.0014 -0.0019 -0.0019 0.0151 -0.0038 -0.0060 -0.0399 0.0001 -0.0185 2 FE1 1s -0.0496 -0.0331 -0.0110 -0.0061 0.0392 -0.0068 -0.0125 -0.0986 -0.0026 -0.0431 3 FE1 1s 0.2531 0.1680 0.0239 0.0017 0.0403 -0.0162 -0.0267 -0.1048 0.0129 -0.0627 4 FE1 1s -1.3363 -1.2147 -0.1411 0.0157 -0.9547 -0.0703 0.2301 0.9416 0.0214 0.2016 5 FE1 1s 2.7561 3.9736 0.4092 0.0066 -1.3263 -0.1071 -0.0932 1.8185 0.2385 1.3832 6 FE1 1s -0.1025 -0.0639 0.0069 -0.0103 0.1469 -0.1349 -0.0043 -0.1760 -0.0274 0.1139 7 FE1 2px -0.0040 0.0125 0.0007 0.0028 0.0012 -0.0006 0.0054 -0.0013 0.0000 0.0047 8 FE1 2px -0.0299 0.0942 0.0052 0.0215 0.0089 -0.0046 0.0410 -0.0103 0.0003 0.0355 9 FE1 2px 0.0035 -0.0457 -0.0004 -0.0095 -0.0006 -0.0107 -0.0250 0.0107 0.0071 -0.0295 10 FE1 2px 0.1452 -0.1053 -0.2111 0.1220 -0.1103 0.3259 -0.1916 -0.1151 0.0928 -0.0428 11 FE1 2px 0.1591 -0.4403 0.1361 0.0242 0.0586 -0.2371 0.2157 0.1317 -0.2272 0.0762 12 FE1 2pz -0.0151 -0.0125 -0.0020 -0.0002 -0.0007 0.0040 0.0016 0.0036 -0.0024 0.0015 13 FE1 2pz -0.1130 -0.0936 -0.0154 -0.0015 -0.0046 0.0302 0.0120 0.0269 -0.0182 0.0111 14 FE1 2pz -0.0115 0.0210 0.0056 0.0020 -0.0139 -0.0075 0.0033 0.0496 0.0103 0.0268 15 FE1 2pz 0.8477 0.5634 0.0730 -0.0288 0.7711 -0.1657 -0.2295 -1.3873 0.0232 -0.5707 16 FE1 2pz 0.2102 -0.1837 -0.0296 0.0207 0.1175 0.2078 -0.0383 -0.2406 -0.0864 -0.2602 17 FE1 3d0 -0.2150 -0.0414 -0.0039 -0.0065 0.0206 -0.0771 -0.0541 -0.3550 -0.0052 -0.1399 18 FE1 3d0 0.3424 0.0771 0.0080 0.0164 -0.1475 0.1560 0.1326 0.8715 0.0145 0.3513 19 FE1 3d0 -1.5116 -1.1089 -0.1575 0.0115 0.2871 0.3800 -0.0275 -0.4419 -0.2300 -0.2683 20 FE1 3d1+ -0.0400 0.0199 -0.3027 -0.0935 -0.0951 0.2707 -0.0551 -0.0580 -0.1391 -0.0014 21 FE1 3d1+ 0.0381 0.0743 0.6229 0.1630 0.2176 -0.6138 0.0841 0.1325 0.3238 -0.0432 22 FE1 3d1+ -0.0143 -0.4472 -0.7652 -0.3239 0.0364 -0.0659 0.2682 0.0641 0.0667 -0.3257 23 FE1 3d2+ -0.0395 0.1092 -0.4024 -0.2413 0.0886 -0.2324 0.0424 0.0637 0.1387 -0.0871 24 FE1 3d2+ 0.1069 -0.2914 0.8432 0.5461 -0.1996 0.5192 -0.0751 -0.1364 -0.3497 0.2605 25 FE1 3d2+ -0.2228 0.2130 -1.1354 -0.7034 0.1232 -0.2683 0.1409 0.0647 0.5041 -0.6956 26 FE1 4f0 -0.0036 -0.0019 -0.0003 0.0001 -0.0024 0.0008 0.0012 0.0064 -0.0001 0.0022 27 FE1 4f1+ -0.0010 0.0007 -0.0009 0.0014 0.0005 -0.0014 0.0003 0.0001 -0.0001 -0.0004 28 FE1 4f2+ -0.0004 0.0014 -0.0019 0.0008 -0.0009 0.0027 0.0014 -0.0011 -0.0017 0.0014 29 FE1 4f3+ 0.0004 -0.0003 0.0002 0.0001 0.0003 -0.0012 -0.0002 -0.0030 0.0004 -0.0023 30 FE2 1s -0.0151 -0.0157 -0.0032 0.0008 -0.0083 0.0124 0.0104 0.0547 -0.0006 0.0184 31 FE2 1s -0.0334 -0.0296 -0.0082 0.0023 -0.0223 0.0364 0.0301 0.1625 0.0046 0.0422 32 FE2 1s -0.0624 -0.0871 -0.0082 0.0007 -0.0086 0.0148 0.0115 0.0432 -0.0309 0.0747 33 FE2 1s 1.0312 0.8542 0.1251 -0.0141 -0.5316 -0.6094 -0.1296 -0.6631 0.2562 -0.4668 34 FE2 1s -2.6481 -3.7838 -0.4210 0.0010 0.8772 0.0036 0.0380 -2.0886 -0.3746 -1.2843 35 FE2 1s 0.1068 0.0398 -0.0011 0.0086 0.0687 0.1897 0.0135 0.2397 0.0677 -0.1495 36 FE2 2px -0.0023 0.0068 -0.0064 0.0044 -0.0003 0.0019 0.0068 -0.0008 -0.0041 0.0049 37 FE2 2px -0.0174 0.0519 -0.0492 0.0336 -0.0020 0.0147 0.0523 -0.0062 -0.0316 0.0383 38 FE2 2px 0.0135 -0.0394 0.0283 -0.0518 -0.0015 -0.0040 -0.0450 0.0008 0.0349 -0.0270 39 FE2 2px -0.0879 0.0517 0.0855 0.4822 -0.0260 0.0951 -0.0570 -0.0458 0.1530 -0.0418 40 FE2 2px 0.1738 -0.2009 0.1872 -0.2816 0.0213 -0.1071 -0.1803 0.1219 -0.4782 -0.0610 41 FE2 2pz -0.0094 -0.0055 -0.0005 0.0001 -0.0031 -0.0001 0.0002 0.0017 0.0003 -0.0002 42 FE2 2pz -0.0716 -0.0422 -0.0040 0.0005 -0.0241 -0.0012 0.0017 0.0129 0.0021 -0.0017 43 FE2 2pz 0.0455 0.0158 0.0016 0.0010 -0.0071 0.0136 0.0131 0.0712 -0.0067 0.0457 44 FE2 2pz 0.6584 0.4085 0.0536 -0.0208 0.0756 -0.5154 -0.2278 -1.4768 0.1060 -0.7272 45 FE2 2pz -0.3705 -0.5517 -0.0559 0.0015 0.1947 0.1374 0.0306 -0.0352 0.1539 -0.5669 46 FE2 3d0 -0.1592 -0.0221 -0.0083 0.0041 -0.1507 0.0171 0.0366 0.2149 -0.0099 0.1066 47 FE2 3d0 0.3549 0.0251 0.0151 -0.0132 0.3529 -0.0914 -0.1074 -0.6763 0.0250 -0.3320 48 FE2 3d0 0.7202 1.3398 0.1405 -0.0074 -0.0903 -0.1225 -0.1057 -0.0815 -0.0792 0.5524 49 FE2 3d1+ 0.1595 -0.1738 0.0823 -0.3946 -0.0460 0.1093 -0.0091 -0.0404 0.0674 -0.0501 50 FE2 3d1+ -0.3296 0.3553 -0.1620 0.9611 0.1051 -0.2572 0.0062 0.1104 -0.2043 0.1323 51 FE2 3d1+ 0.3732 -0.6743 -0.2630 -0.2985 -0.0166 0.0732 0.5763 -0.0936 0.2963 -0.3644 52 FE2 3d2+ -0.2680 0.2637 0.2340 -0.2264 -0.0111 0.0214 -0.0929 -0.0047 0.0396 0.0009 53 FE2 3d2+ 0.6401 -0.6834 -0.5408 0.5445 0.0316 -0.0601 0.2343 0.0221 -0.1474 -0.0030 54 FE2 3d2+ -0.8355 1.3644 0.4897 -0.1451 -0.0278 0.0407 -0.8550 0.0271 -0.0344 0.0846 55 FE2 4f0 0.0000 -0.0017 -0.0004 0.0006 -0.0023 0.0015 0.0019 0.0083 0.0000 0.0033 56 FE2 4f1+ 0.0000 -0.0008 -0.0016 -0.0036 -0.0007 0.0016 0.0006 -0.0006 -0.0019 -0.0027 57 FE2 4f2+ 0.0008 -0.0017 0.0015 -0.0031 0.0004 -0.0018 -0.0030 0.0009 -0.0001 -0.0010 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0007 0.0011 0.0043 0.0006 0.0019 59 H1 1s 0.0307 -0.1266 -0.0982 0.2411 -0.7907 0.1329 -0.3224 -0.2553 0.6591 -0.3391 60 H1 1s 0.1093 -0.0579 0.3785 -0.7003 1.5050 -0.4796 0.6801 0.5397 -1.4000 0.7663 61 H23 1s 0.0330 0.1263 0.0722 -0.2268 -1.1658 -0.9077 0.3406 0.1064 -0.5739 0.1754 62 H23 1s -0.1564 0.1397 -0.3447 0.6772 2.0256 1.9914 -0.7282 -0.3962 1.0914 -0.3186 63 O1 1s -0.0034 -0.0148 -0.0366 0.1230 -0.0256 0.0645 -0.0165 -0.0312 0.0130 -0.0094 64 O1 1s 0.1181 -0.1000 0.0057 0.0390 -0.2083 -0.0129 -0.0592 -0.0867 0.2482 -0.0291 65 O1 2px -0.0262 0.0028 -0.0629 0.0316 0.2425 0.0195 0.0337 0.0926 -0.2752 0.0761 66 O1 2px -0.0424 -0.0206 -0.1017 0.3487 -0.2528 0.1875 -0.0055 -0.1249 0.1012 -0.0064 67 O1 2px -0.1157 0.0712 -0.2849 0.7156 -0.9156 0.5186 -0.3957 -0.4851 0.9497 -0.3615 68 O1 2pz 0.0113 0.0019 -0.0978 0.0799 0.0093 -0.0660 0.0742 0.1200 0.0273 0.1677 69 O1 2pz 0.1233 0.1390 0.0130 0.1711 0.1379 -0.2190 -0.0480 -0.1738 0.0245 -0.3679 70 O1 2pz -1.5142 -0.8914 0.4720 0.1382 0.1926 0.2383 -0.3362 -0.5216 -0.2240 0.3251 71 O1 3d0 0.0020 -0.0172 0.0215 0.0133 0.0413 -0.0117 0.0210 0.0055 -0.0701 0.0340 72 O1 3d1+ 0.0168 0.0177 -0.0174 0.0509 0.0323 -0.0709 0.0130 -0.0166 0.0227 -0.0216 73 O1 3d2+ 0.0093 -0.0162 -0.0265 0.0499 -0.1106 0.0266 -0.0562 -0.0305 0.0813 -0.0462 74 O23 1s -0.0165 -0.0017 0.0371 -0.1215 0.0192 -0.0869 0.0154 0.0217 0.0008 -0.0180 75 O23 1s 0.1573 0.2026 0.0021 -0.0307 -0.3579 -0.2179 0.0519 -0.0133 -0.2551 -0.0011 76 O23 2px 0.0867 -0.0248 0.1320 0.1084 -0.1850 -0.1989 -0.0356 0.0226 -0.0170 -0.0353 77 O23 2px -0.0133 -0.0111 -0.1868 0.0186 0.1132 0.2486 -0.0120 -0.0273 -0.1149 0.0987 78 O23 2px -0.6845 1.3725 -0.6808 0.1062 0.5164 0.8208 -0.5033 -0.2645 1.0082 -0.6115 79 O23 2py -0.0854 0.0700 -0.1514 -0.0200 -0.3571 -0.2177 0.0438 -0.0114 -0.2191 -0.0254 80 O23 2py 0.1793 0.0208 -0.0055 0.3870 0.1991 0.4081 0.0231 -0.0619 0.0260 0.1365 81 O23 2py 0.5053 -0.7273 0.0855 0.7456 0.9637 1.0167 -0.1571 -0.1293 0.4864 0.0341 82 O23 2pz -0.0330 -0.0072 0.0910 -0.0809 -0.0809 0.1151 -0.0285 0.2089 -0.0822 0.1700 83 O23 2pz 0.3144 0.2038 0.0311 -0.1691 0.0607 0.1474 -0.0937 -0.5750 0.1109 -0.3771 84 O23 2pz -2.4056 -3.7800 -0.9856 -0.1447 0.6407 -0.1641 0.5695 -0.7590 -0.2720 -0.9294 85 O23 3d2- -0.0012 0.0414 -0.0155 -0.0480 -0.1356 -0.1164 0.0468 0.0242 -0.0698 0.0235 86 O23 3d1- -0.0406 0.0042 0.0211 0.0616 0.0025 -0.0350 0.0197 0.0706 0.0097 0.0353 87 O23 3d0 -0.0466 0.0173 -0.0196 -0.0140 0.0600 0.0460 -0.0289 -0.0389 0.0597 -0.0321 88 O23 3d1+ 0.0099 -0.0294 -0.0814 -0.0030 0.0026 -0.0241 0.0206 0.0456 0.0115 0.0099 89 O23 3d2+ -0.0578 0.0369 -0.0746 0.0122 0.0811 0.0600 -0.0425 -0.0040 0.0223 -0.0183 90 N12 1s -0.0827 -0.0132 -0.0108 -0.0040 -0.0009 0.0123 -0.0014 0.0007 0.0040 -0.0048 91 N12 2px 0.2837 0.1247 0.1695 0.0905 0.0956 -0.2609 -0.2565 0.0180 0.1114 -0.1550 92 N12 2px -0.4404 -0.1432 0.2069 0.1178 0.1088 0.1028 0.1125 -0.1485 -0.1743 0.1792 93 N12 2py 0.5219 0.1259 -0.0609 -0.0820 0.0422 -0.0993 0.2218 -0.1957 -0.0940 0.1434 94 N12 2py -0.8314 -0.4246 -0.4071 -0.1685 0.2396 0.0507 -0.1040 -0.1506 0.2673 -0.4585 95 N12 2pz 0.3021 0.0597 0.1130 0.0299 -0.0872 -0.0688 -0.0442 0.3134 0.1167 -0.0366 96 N12 2pz -0.5001 -0.1015 0.0356 0.0160 -0.0251 -0.1080 -0.0140 -0.1369 0.0502 0.1355 97 N3 1s -0.0233 -0.0729 0.0028 0.0030 0.0070 -0.0185 0.0085 0.0107 -0.0009 0.0053 98 N3 2px -0.1206 -0.2758 -0.0916 -0.0276 -0.1119 0.2112 0.0882 0.0381 -0.2496 0.1536 99 N3 2px 0.2607 0.4547 -0.0976 -0.0838 -0.0062 -0.2830 -0.0133 0.1461 0.3727 -0.1467 100 N3 2pz 0.1820 0.4430 -0.0669 0.0040 -0.1807 0.3926 -0.0400 -0.0859 -0.2023 0.0748 101 N3 2pz -0.2566 -0.7953 -0.0876 -0.0610 0.1192 -0.4485 0.1796 0.1638 0.1231 -0.0595 102 N45 1s 0.0121 0.0530 -0.0097 0.0173 0.0030 0.0012 0.0023 -0.0061 0.0185 -0.0048 103 N45 2px -0.0118 -0.1739 -0.0024 -0.0549 0.0157 -0.0820 -0.7395 0.4301 -0.5868 -0.6651 104 N45 2px 0.3220 0.0589 -0.0683 -0.0497 -0.0192 0.1350 0.8590 -0.2269 0.6360 0.6873 105 N45 2py -0.1225 -0.1716 0.1946 -0.2239 -0.0726 0.2675 0.6855 0.1814 0.2876 -0.2501 106 N45 2py 0.0251 1.0064 0.1274 0.1189 0.0114 -0.0292 -0.7486 0.0917 -0.1046 0.4261 107 N45 2pz 0.0128 0.2563 -0.0178 0.2218 0.0138 0.2524 0.4297 0.5196 0.1146 -0.7908 108 N45 2pz -0.1343 -0.0543 0.0811 -0.0931 0.0545 -0.2514 -0.4474 -0.4898 -0.3904 1.0017 109 N6 1s 0.0258 -0.0093 0.0144 -0.0175 0.0012 -0.0017 -0.0079 0.0032 -0.0100 -0.0061 110 N6 2px 0.1306 -0.0225 0.1959 -0.2266 -0.0110 -0.0081 0.1640 -0.1772 -0.2541 -0.2725 111 N6 2px -0.3693 0.0134 -0.0266 0.0807 -0.0213 0.0539 -0.1693 -0.0769 0.3460 0.1851 112 N6 2pz 0.1031 -0.0520 0.0324 -0.2222 0.0171 0.0664 -0.3735 0.2884 0.2934 0.2591 113 N6 2pz -0.1059 -0.0117 -0.0960 0.0905 0.0059 -0.0205 0.3807 -0.3323 -0.1295 -0.1544 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2767 1.2984 1.3204 1.3269 1.3850 1.4157 1.4442 1.4602 1.6358 2.1158 1 FE1 1s -0.0338 0.0036 0.0015 -0.0036 -0.0070 0.0000 -0.0042 -0.0009 0.0234 0.0341 2 FE1 1s -0.0860 0.0055 -0.0065 0.0108 -0.0257 -0.0035 -0.0406 -0.0052 0.0157 0.1427 3 FE1 1s -0.0810 0.0259 0.0531 -0.1040 0.0206 0.0185 0.1501 0.0124 0.2927 -0.1524 4 FE1 1s 0.1856 -0.1150 -0.3100 0.5772 -0.0386 -0.0586 -0.8022 -0.0608 -1.8986 0.5704 5 FE1 1s 2.4052 -0.3326 0.0093 0.2822 0.5742 0.2104 4.6614 0.4876 0.6354 3.6828 6 FE1 1s 0.2462 -0.0487 -0.1373 0.2326 0.0625 0.0060 0.1795 0.0155 0.1182 0.3984 7 FE1 2px 0.0001 0.0000 -0.0077 -0.0024 0.0090 0.0374 -0.0041 -0.0067 0.0001 0.0005 8 FE1 2px 0.0004 0.0002 -0.0591 -0.0182 0.0691 0.2872 -0.0317 -0.0506 0.0011 0.0040 9 FE1 2px 0.0000 -0.0201 0.0746 0.0213 -0.0452 -0.2490 0.0308 -0.0024 -0.0010 -0.0048 10 FE1 2px 0.0987 0.1260 -0.3595 -0.0804 -0.0279 0.6302 -0.1546 1.1012 0.0145 0.0078 11 FE1 2px -0.1601 0.4086 0.1997 0.0777 -0.2455 0.1005 -0.0068 -0.2068 -0.0156 -0.0052 12 FE1 2pz -0.0009 0.0000 0.0016 -0.0030 -0.0041 0.0016 0.0155 0.0004 0.0179 0.0111 13 FE1 2pz -0.0073 0.0004 0.0122 -0.0229 -0.0317 0.0125 0.1197 0.0031 0.1392 0.0879 14 FE1 2pz 0.0615 -0.0097 -0.0200 0.0392 0.0296 -0.0091 -0.0701 0.0002 -0.2066 -0.0726 15 FE1 2pz -0.8419 0.1564 0.1650 -0.3744 -0.0118 0.0519 0.3222 0.0141 1.2198 -0.9367 16 FE1 2pz -0.4918 0.1392 0.3455 -0.6211 -0.1703 -0.0450 -0.8896 -0.0840 -0.2349 -1.1870 17 FE1 3d0 -0.2347 0.0377 0.0431 -0.0838 -0.0325 -0.0152 -0.2111 -0.0193 0.0871 -0.0329 18 FE1 3d0 0.5846 -0.0967 -0.1020 0.2052 0.0759 0.0375 0.5469 0.0499 -0.1791 0.1854 19 FE1 3d0 -0.6205 0.1717 0.4251 -0.7638 -0.2789 -0.0198 -0.8530 -0.0953 -1.1112 0.1253 20 FE1 3d1+ 0.0158 0.2133 -0.1595 -0.0245 0.2400 0.0363 -0.0213 -0.0308 0.0039 -0.0002 21 FE1 3d1+ -0.0169 -0.5346 0.4800 0.1242 -0.4904 -0.4224 0.0959 -0.0245 -0.0079 0.0005 22 FE1 3d1+ 0.2611 0.6495 0.1586 -0.0957 0.3634 -0.0434 -0.0237 -0.7029 -0.0097 -0.0123 23 FE1 3d2+ 0.0683 -0.0467 0.0082 -0.0653 -0.1491 -0.0091 0.0105 -0.0440 -0.0036 -0.0002 24 FE1 3d2+ -0.1938 0.1559 -0.0528 0.1354 0.3181 0.2543 -0.0567 0.1894 0.0080 0.0006 25 FE1 3d2+ 0.5738 0.6182 0.4315 0.0948 -0.1533 -0.2938 -0.0177 0.3464 -0.0003 -0.0033 26 FE1 4f0 0.0035 -0.0001 -0.0004 0.0002 0.0002 0.0015 0.0132 0.0007 0.0081 0.0086 27 FE1 4f1+ -0.0005 0.0003 0.0037 0.0032 -0.0034 -0.0122 0.0012 0.0043 0.0001 -0.0002 28 FE1 4f2+ -0.0008 -0.0001 0.0031 0.0023 0.0026 0.0125 -0.0022 0.0079 0.0003 0.0000 29 FE1 4f3+ -0.0037 0.0000 -0.0002 -0.0007 0.0011 0.0011 0.0090 0.0006 0.0067 0.0043 30 FE2 1s 0.0297 -0.0063 -0.0092 0.0169 -0.0026 -0.0010 -0.0083 -0.0019 0.0362 0.1756 31 FE2 1s 0.0702 -0.0173 -0.0300 0.0531 -0.0036 -0.0001 -0.0042 -0.0039 0.0791 0.6919 32 FE2 1s 0.1110 -0.0124 0.0052 0.0003 -0.0246 -0.0167 -0.1195 -0.0121 0.1915 -0.5447 33 FE2 1s -0.6531 0.0503 -0.1723 0.2558 0.2735 0.0816 0.7096 0.0961 -1.3411 0.0357 34 FE2 1s -2.2327 0.3779 0.2394 -0.6980 -0.6483 -0.2165 -4.6063 -0.4910 -0.4691 -4.2267 35 FE2 1s -0.2887 0.0395 0.0780 -0.1391 -0.0397 -0.0056 -0.1963 -0.0159 0.0442 -0.2914 36 FE2 2px -0.0033 -0.0045 -0.0074 -0.0046 0.0066 0.0449 -0.0048 -0.0101 0.0006 -0.0014 37 FE2 2px -0.0254 -0.0354 -0.0578 -0.0355 0.0517 0.3511 -0.0377 -0.0792 0.0047 -0.0110 38 FE2 2px 0.0205 0.0456 0.0703 0.0460 -0.0507 -0.3400 0.0332 0.1377 -0.0042 0.0135 39 FE2 2px 0.1025 -0.1679 -0.1470 -0.1215 0.0955 0.3149 0.0562 -1.2772 -0.0135 -0.0096 40 FE2 2px -0.1206 -0.0862 0.0792 0.0846 0.1443 0.1787 -0.0408 0.0958 0.0077 -0.0090 41 FE2 2pz -0.0004 0.0001 0.0003 -0.0007 0.0018 0.0021 0.0214 0.0020 -0.0254 -0.1253 42 FE2 2pz -0.0037 0.0011 0.0024 -0.0057 0.0141 0.0167 0.1675 0.0157 -0.2005 -1.0080 43 FE2 2pz 0.0718 -0.0115 -0.0109 0.0239 -0.0142 -0.0155 -0.1410 -0.0146 0.2899 1.2741 44 FE2 2pz -1.0310 0.1637 0.0532 -0.1986 0.1269 0.0602 0.2565 0.0362 -0.9990 -1.6628 45 FE2 2pz -0.9886 0.1024 -0.0257 -0.0289 -0.0859 -0.0299 -0.9498 -0.0918 -0.0173 -1.0826 46 FE2 3d0 0.1705 -0.0226 -0.0116 0.0281 0.0093 0.0119 0.1667 0.0122 0.0582 0.0178 47 FE2 3d0 -0.5311 0.0746 0.0404 -0.0953 -0.0268 -0.0311 -0.4893 -0.0367 -0.1244 -0.0933 48 FE2 3d0 1.0386 -0.1036 0.0632 -0.0161 0.1248 -0.0118 0.8610 0.0941 -0.8017 -0.0959 49 FE2 3d1+ 0.0531 0.0239 0.0513 0.0369 0.0121 -0.0412 0.0038 0.0164 -0.0001 0.0002 50 FE2 3d1+ -0.1391 -0.1261 -0.2163 -0.1513 0.0019 0.3480 -0.0199 -0.2674 0.0002 -0.0011 51 FE2 3d1+ 0.2700 0.3232 -0.0325 -0.1826 0.1845 -0.0989 -0.0213 -0.7065 -0.0195 -0.0194 52 FE2 3d2+ 0.0202 -0.0339 -0.0384 -0.0066 -0.0590 -0.0107 0.0090 0.0433 -0.0006 0.0024 53 FE2 3d2+ -0.0684 0.0644 0.0766 -0.0114 0.2053 0.1860 -0.0405 -0.2654 -0.0002 -0.0084 54 FE2 3d2+ -0.0260 -0.5777 0.2989 0.3831 -0.3514 -0.4056 0.1907 -0.1217 0.0156 0.0184 55 FE2 4f0 0.0053 -0.0005 -0.0002 0.0006 0.0015 0.0015 0.0165 0.0013 -0.0100 0.0003 56 FE2 4f1+ 0.0009 0.0025 0.0036 0.0027 0.0014 -0.0143 0.0009 0.0044 0.0000 -0.0002 57 FE2 4f2+ 0.0010 0.0017 -0.0048 -0.0027 -0.0038 -0.0105 0.0002 0.0156 0.0001 0.0006 58 FE2 4f3+ 0.0023 -0.0005 -0.0012 0.0025 -0.0009 -0.0014 -0.0111 -0.0009 0.0081 0.0096 59 H1 1s 0.2402 -0.2214 0.0695 0.0948 -0.1813 -0.2326 0.0292 0.0739 0.2947 -0.0396 60 H1 1s -0.5638 0.5004 0.3355 -0.1893 0.3015 -0.6985 0.0629 0.0545 1.0452 -0.1364 61 H23 1s -0.4880 0.2434 -0.1281 -0.0164 0.2097 0.2427 -0.0812 -0.0845 0.5884 -0.0821 62 H23 1s 1.1992 -0.5080 0.0250 -0.4058 -0.6002 0.6723 0.0954 -0.0847 2.0841 -0.2509 63 O1 1s 0.0025 0.0073 -0.1224 -0.0375 0.0483 0.0589 -0.0461 0.0047 -0.2879 0.2596 64 O1 1s 0.0626 -0.1321 -0.0025 -0.0714 -0.0357 0.1796 -0.0667 -0.0261 -0.1969 0.4715 65 O1 2px -0.0506 0.1792 0.1159 0.0256 0.0731 -0.7118 0.0808 0.1298 0.5301 -0.0703 66 O1 2px -0.0135 -0.0945 -0.5085 -0.1016 0.1366 1.5366 -0.1934 -0.2946 -1.6285 0.1156 67 O1 2px 0.4728 -0.3637 -0.2736 -0.0609 -0.0965 0.1235 -0.0044 0.0335 -0.7860 0.0584 68 O1 2pz 0.1517 0.0839 -0.0721 0.1076 -0.2094 0.0921 -0.5851 0.7386 0.0067 -0.0519 69 O1 2pz -0.3720 -0.3040 0.2347 -0.2757 0.2218 -0.1832 1.0193 -1.4612 -0.0114 0.0353 70 O1 2pz -0.6541 -0.0799 -0.1756 0.2400 -0.4684 0.0449 -1.4784 0.3339 -0.1317 -0.4724 71 O1 3d0 -0.0359 0.0286 0.0116 -0.0059 0.0342 0.0526 -0.0216 -0.0146 -0.0076 0.2339 72 O1 3d1+ -0.0267 -0.0307 0.0250 -0.0165 -0.0286 -0.0160 0.0558 -0.1172 0.0029 0.1359 73 O1 3d2+ 0.0356 -0.0149 0.0205 0.0228 -0.0090 -0.0720 0.0092 0.0168 0.0574 0.1088 74 O23 1s -0.0359 -0.0054 0.1023 0.0798 -0.0129 -0.0618 -0.0552 -0.0052 -0.5683 0.5123 75 O23 1s -0.1010 0.1532 0.0429 0.0124 0.0604 -0.1817 -0.0881 0.0167 -0.3755 0.9276 76 O23 2px -0.0548 0.0882 -0.9642 -0.4852 -0.0795 -0.6373 0.0291 0.0554 -0.5320 0.0696 77 O23 2px 0.0341 -0.0023 1.4103 0.6668 0.2060 1.0749 -0.0625 -0.1090 1.6371 -0.1148 78 O23 2px 0.8317 -0.3684 -0.4109 -0.0646 -0.5393 -0.7920 0.2058 0.2039 0.7941 -0.0260 79 O23 2py -0.1953 0.1584 0.5975 0.4725 0.2435 -0.4545 -0.0035 0.1362 -0.9024 0.1209 80 O23 2py 0.2043 -0.0919 -1.1845 -0.8966 -0.2261 1.1565 -0.0545 -0.3332 2.8000 -0.2014 81 O23 2py 0.2202 -0.2375 -0.0773 -0.0505 0.0886 0.5908 -0.0438 -0.0967 1.3626 -0.0880 82 O23 2pz 0.3362 -0.1956 -0.0509 0.2053 0.0662 -0.2857 -0.9683 -0.8634 0.0017 -0.1057 83 O23 2pz -0.7539 0.5415 0.0607 -0.4031 0.0150 0.5155 1.6293 1.6835 0.0109 0.0838 84 O23 2pz -0.5519 0.2409 0.0369 -0.2086 -0.1744 -0.2902 -3.1081 -0.8296 -0.2989 -0.9799 85 O23 3d2- -0.0526 0.0294 -0.0819 -0.0429 0.0110 0.0659 -0.0121 -0.0265 0.0955 0.1824 86 O23 3d1- 0.0397 -0.0497 0.0196 0.0155 -0.0385 -0.0299 -0.0598 -0.1300 -0.0151 -0.2330 87 O23 3d0 0.0364 -0.0244 0.0044 -0.0213 -0.0407 -0.0562 -0.0153 0.0114 -0.0174 0.4693 88 O23 3d1+ 0.0316 -0.0071 0.0015 -0.0048 -0.0381 -0.0165 -0.0353 -0.0315 -0.0087 -0.1236 89 O23 3d2+ 0.0346 0.0168 -0.0842 -0.0504 -0.0037 -0.0346 0.0024 -0.0084 -0.0559 -0.1136 90 N12 1s 0.0079 -0.0115 0.0003 0.0192 0.0121 -0.0103 0.0026 0.0087 -0.0119 0.0003 91 N12 2px 0.1944 0.9631 -0.1243 0.4348 -0.4717 0.1177 0.0608 -0.2578 0.0618 -0.0074 92 N12 2px -0.4204 -1.1328 0.0144 -0.4702 0.4504 -0.2071 -0.1175 0.0482 -0.1901 -0.0376 93 N12 2py -0.1791 -0.6566 -0.3070 0.3660 -0.0889 -0.0519 0.0497 0.0699 0.1204 -0.0115 94 N12 2py 0.0970 0.6298 0.4902 -0.3108 -0.0198 -0.0108 -0.2237 0.1498 -0.3469 -0.0712 95 N12 2pz 0.0450 0.1385 0.5380 -0.9795 0.0864 0.0052 -0.2110 0.0234 -0.0346 -0.0094 96 N12 2pz 0.1309 -0.3958 -0.7888 1.2238 -0.1287 -0.0435 0.0328 0.1693 0.2933 -0.0798 97 N3 1s -0.0025 0.0086 -0.0135 0.0006 -0.0020 0.0117 0.0001 -0.0075 -0.0051 0.0000 98 N3 2px -0.1912 -0.0271 0.0828 -0.1119 -0.7250 0.0083 0.0659 -0.1039 -0.0993 0.0095 99 N3 2px 0.3557 -0.1450 0.0595 0.1458 0.5272 -0.1202 0.0518 0.2109 0.2215 0.0379 100 N3 2pz -0.0827 -0.0059 0.1008 -0.0617 -0.2360 -0.0364 -0.0133 -0.0255 -0.0092 -0.0018 101 N3 2pz 0.1492 0.1679 -0.1404 0.3128 0.3414 0.0354 -0.0722 -0.1857 0.1387 -0.0495 102 N45 1s -0.0100 0.0014 0.0098 0.0082 -0.0012 -0.0127 0.0048 -0.0017 -0.0108 0.0031 103 N45 2px -0.0054 -0.3165 -0.0480 0.0667 -0.0492 0.1299 -0.0356 0.1170 0.0636 0.0660 104 N45 2px 0.1931 0.5339 -0.0814 -0.1405 0.1224 -0.1471 0.0929 0.0765 -0.1568 0.1063 105 N45 2py -0.1857 0.1678 -0.1045 0.0196 0.0088 -0.0174 -0.0371 -0.0363 0.1009 0.1143 106 N45 2py 0.4465 -0.3989 0.2564 0.1999 -0.0762 -0.1372 0.2937 -0.0690 -0.2433 0.1971 107 N45 2pz -0.4167 0.0131 -0.0677 0.1652 -0.0197 -0.0143 -0.1248 0.0096 0.0106 -0.0907 108 N45 2pz 0.7394 -0.1110 0.1480 -0.0941 -0.0198 0.0289 -0.0445 0.1649 -0.2332 0.0534 109 N6 1s -0.0095 -0.0011 -0.0102 -0.0050 0.0040 0.0122 -0.0015 0.0028 -0.0047 0.0009 110 N6 2px 0.3261 -0.0245 -0.0298 -0.0752 -0.0254 0.0392 -0.0007 0.0330 -0.0621 -0.0686 111 N6 2px -0.4015 0.0111 0.1207 0.1117 -0.0475 -0.1631 -0.0649 -0.0675 0.1456 -0.0995 112 N6 2pz -0.5206 0.0165 -0.0781 0.0664 0.0577 0.0151 -0.0505 -0.0130 0.0090 -0.0441 113 N6 2pz 0.7748 0.0194 0.0237 -0.1437 -0.0693 -0.0980 -0.0251 -0.1903 -0.1317 0.0208 Orbital 81 Energy 2.1947 1 FE1 1s 0.0002 2 FE1 1s 0.0009 3 FE1 1s -0.0013 4 FE1 1s -0.0075 5 FE1 1s 0.1124 6 FE1 1s 0.0064 7 FE1 2px -0.0426 8 FE1 2px -0.3382 9 FE1 2px 0.4181 10 FE1 2px -1.0199 11 FE1 2px -0.2922 12 FE1 2pz 0.0007 13 FE1 2pz 0.0058 14 FE1 2pz -0.0059 15 FE1 2pz -0.0039 16 FE1 2pz -0.0234 17 FE1 3d0 -0.0014 18 FE1 3d0 0.0057 19 FE1 3d0 -0.0182 20 FE1 3d1+ -0.0552 21 FE1 3d1+ 0.2577 22 FE1 3d1+ 0.2942 23 FE1 3d2+ 0.0226 24 FE1 3d2+ -0.1147 25 FE1 3d2+ -0.1670 26 FE1 4f0 0.0002 27 FE1 4f1+ 0.0112 28 FE1 4f2+ -0.0111 29 FE1 4f3+ 0.0000 30 FE2 1s 0.0005 31 FE2 1s 0.0024 32 FE2 1s -0.0030 33 FE2 1s 0.0112 34 FE2 1s -0.1109 35 FE2 1s -0.0071 36 FE2 2px 0.1258 37 FE2 2px 1.0158 38 FE2 2px -1.2817 39 FE2 2px 1.3245 40 FE2 2px 0.4038 41 FE2 2pz -0.0013 42 FE2 2pz -0.0102 43 FE2 2pz 0.0127 44 FE2 2pz -0.0071 45 FE2 2pz -0.0275 46 FE2 3d0 0.0013 47 FE2 3d0 -0.0050 48 FE2 3d0 0.0434 49 FE2 3d1+ -0.0122 50 FE2 3d1+ 0.0323 51 FE2 3d1+ 0.3910 52 FE2 3d2+ -0.0488 53 FE2 3d2+ 0.1149 54 FE2 3d2+ 0.5286 55 FE2 4f0 -0.0001 56 FE2 4f1+ -0.0026 57 FE2 4f2+ -0.0109 58 FE2 4f3+ -0.0002 59 H1 1s 0.1020 60 H1 1s 0.2479 61 H23 1s -0.1104 62 H23 1s -0.2561 63 O1 1s -0.1753 64 O1 1s -0.4137 65 O1 2px 0.1514 66 O1 2px -0.3929 67 O1 2px -0.2391 68 O1 2pz -0.0142 69 O1 2pz 0.2981 70 O1 2pz 0.6664 71 O1 3d0 -0.1430 72 O1 3d1+ -0.2303 73 O1 3d2+ -0.0309 74 O23 1s 0.1814 75 O23 1s 0.4248 76 O23 2px 0.0785 77 O23 2px -0.1995 78 O23 2px -0.1067 79 O23 2py 0.1388 80 O23 2py -0.3658 81 O23 2py -0.2260 82 O23 2pz 0.0125 83 O23 2pz -0.2971 84 O23 2pz -0.7619 85 O23 3d2- 0.1438 86 O23 3d1- 0.0846 87 O23 3d0 0.1561 88 O23 3d1+ -0.6046 89 O23 3d2+ 0.1743 90 N12 1s 0.0012 91 N12 2px 0.0348 92 N12 2px -0.0173 93 N12 2py -0.0194 94 N12 2py 0.0040 95 N12 2pz 0.0002 96 N12 2pz -0.0442 97 N3 1s -0.0011 98 N3 2px 0.0001 99 N3 2px 0.0052 100 N3 2pz 0.0010 101 N3 2pz 0.0416 102 N45 1s -0.0003 103 N45 2px 0.0127 104 N45 2px -0.2387 105 N45 2py 0.0450 106 N45 2py 0.1643 107 N45 2pz -0.0418 108 N45 2pz -0.0162 109 N6 1s 0.0010 110 N6 2px 0.0460 111 N6 2px -0.0019 112 N6 2pz 0.0369 113 N6 2pz 0.0409 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2864 -2.9718 -1.5358 -0.9136 -0.8423 -0.7870 -0.7706 -0.7324 -0.7151 -0.8903 1 FE1 2py -0.0001 0.1108 -0.0048 0.0059 -0.0017 -0.0095 -0.0028 0.0054 -0.0001 0.0002 2 FE1 2py -0.0006 0.7329 -0.0331 0.0418 -0.0121 -0.0678 -0.0196 0.0384 -0.0006 0.0013 3 FE1 2py 0.0000 0.3970 -0.0118 0.0182 -0.0109 -0.0314 -0.0172 0.0476 -0.0002 -0.0012 4 FE1 2py -0.0040 0.0063 0.0163 -0.0060 0.0481 0.0873 -0.0258 -0.0036 0.0022 -0.0082 5 FE1 2py 0.0000 0.0004 -0.0016 -0.0119 -0.0369 0.0471 0.1215 -0.2371 0.0006 0.0130 6 FE1 3d2- -0.0002 0.0006 -0.0091 0.0150 0.0038 -0.0321 0.0505 -0.0183 -0.0012 -0.8164 7 FE1 3d2- -0.0001 0.0007 -0.0064 0.0033 0.0024 -0.0150 0.0472 -0.0300 -0.0008 -0.2510 8 FE1 3d2- 0.0037 -0.0006 -0.0056 0.0319 0.0717 -0.0048 -0.0180 -0.0845 0.0002 0.0030 9 FE1 3d1- 0.0000 0.0002 -0.0135 0.0418 -0.0064 -0.0316 0.0192 -0.0488 -0.0003 0.3138 10 FE1 3d1- 0.0011 0.0011 -0.0108 0.0190 -0.0060 -0.0155 0.0237 -0.0661 -0.0003 0.1075 11 FE1 3d1- -0.0009 0.0001 0.0042 -0.0107 -0.0532 -0.0074 0.1360 -0.2060 -0.0014 0.0271 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0002 0.0012 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1128 -0.0001 -0.0045 0.0063 -0.0094 0.0082 -0.0011 0.0005 0.0002 -0.0007 16 FE2 2py -0.7497 -0.0009 -0.0317 0.0452 -0.0674 0.0592 -0.0080 0.0036 0.0014 -0.0054 17 FE2 2py -0.3818 -0.0005 -0.0077 0.0098 -0.0471 0.0176 0.0043 0.0090 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0320 -0.0654 0.0533 -0.1208 0.0617 -0.0568 -0.0128 0.0246 19 FE2 2py 0.0005 0.0001 -0.0012 0.0161 0.2616 -0.0347 -0.1061 0.0064 -0.0014 -0.0069 20 FE2 3d2- -0.0011 0.0002 -0.0136 0.0407 0.0648 0.0774 0.0191 0.0340 -0.0007 0.0060 21 FE2 3d2- 0.0001 -0.0001 -0.0106 0.0236 0.0614 0.0443 0.0065 0.0250 0.0001 -0.0004 22 FE2 3d2- -0.0044 -0.0008 -0.0016 0.0205 0.0730 0.0325 0.0461 -0.0870 -0.0049 0.0063 23 FE2 3d1- 0.0028 0.0001 0.0213 -0.0931 -0.0724 -0.0565 0.0523 0.0097 -0.0026 -0.0299 24 FE2 3d1- 0.0017 0.0005 0.0165 -0.0539 -0.0816 -0.0268 0.0442 0.0073 -0.0011 -0.0017 25 FE2 3d1- 0.0001 -0.0004 0.0069 -0.0498 -0.1858 -0.0189 0.1379 -0.0566 -0.0117 0.0232 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0010 0.0018 0.0017 0.0011 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0016 0.0006 0.0006 -0.0003 0.0001 0.0000 -0.0002 29 H23 1s -0.0004 0.0001 -0.1607 -0.3185 0.0338 0.0173 -0.0643 -0.0399 0.0001 0.0035 30 H23 1s -0.0034 0.0008 -0.0169 -0.1382 -0.1278 -0.0050 -0.0549 0.1177 -0.0046 -0.0050 31 O1 2py -0.0004 0.0006 0.0039 -0.0647 0.1156 0.0650 0.3991 0.2106 0.3564 0.0494 32 O1 2py -0.0009 0.0012 0.0010 -0.0487 0.0846 0.0541 0.3251 0.1885 0.3010 0.0499 33 O1 2py -0.0006 -0.0003 0.0008 -0.0171 -0.1144 -0.0014 0.0462 0.1723 0.0845 0.0043 34 O1 3d2- 0.0004 -0.0005 -0.0003 0.0014 -0.0001 0.0000 0.0017 0.0013 0.0038 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0016 -0.0018 -0.0014 36 O23 1s -0.0033 0.0062 0.6243 -0.0921 -0.0198 0.0235 -0.0522 0.0060 0.0030 -0.0132 37 O23 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0.0000 0.0016 0.0003 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0011 -0.0008 0.0023 -0.0001 14 FE1 4f1- 0.0010 0.0000 0.0011 0.0002 -0.0004 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0054 0.0001 -0.0063 -0.0074 -0.0049 0.0172 -0.0057 0.0010 0.0011 -0.0078 16 FE2 2py 0.0396 0.0005 -0.0468 -0.0551 -0.0364 0.1275 -0.0426 0.0076 0.0081 -0.0577 17 FE2 2py 0.0287 -0.0016 -0.0134 -0.0318 -0.0291 0.0709 -0.0314 0.0156 0.0243 -0.0311 18 FE2 2py -0.7433 -0.0173 0.1794 0.9442 0.3066 -1.5484 0.5032 -0.3789 -0.5323 0.5529 19 FE2 2py -0.0919 -0.0837 -1.4521 0.1380 -0.3342 0.3256 0.4362 0.6060 -0.0737 0.3015 20 FE2 3d2- -0.0152 -0.0060 -0.0227 0.0024 -0.0352 0.0345 0.0396 -0.0751 0.0360 0.0065 21 FE2 3d2- -0.0298 -0.0097 -0.0220 0.0238 -0.0385 0.0017 0.0589 -0.0358 0.0464 0.0357 22 FE2 3d2- 0.6603 0.2096 0.7135 -0.4084 1.0584 -0.6377 -1.3752 1.8050 -0.7322 -0.9864 23 FE2 3d1- -0.0157 -0.0001 0.0134 0.0135 0.0058 -0.0280 0.0287 -0.0753 -0.0038 0.0105 24 FE2 3d1- -0.0027 -0.0065 -0.0328 -0.0053 -0.0474 0.0627 0.0012 -0.0566 0.0252 -0.0174 25 FE2 3d1- 0.2806 0.1209 0.2813 -0.3258 0.8179 -0.3680 -0.6130 1.3339 -0.8801 -0.5678 26 FE2 4f3- 0.0003 0.0008 0.0010 -0.0003 0.0011 0.0000 -0.0002 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0003 -0.0001 0.0012 -0.0017 0.0010 -0.0005 -0.0021 0.0018 28 FE2 4f1- 0.0000 -0.0002 -0.0009 0.0005 -0.0017 0.0012 -0.0007 0.0018 0.0023 0.0010 29 H23 1s 0.0112 0.0054 -0.0436 -0.0335 0.0372 0.0143 0.0031 -0.1557 -0.2315 -0.0982 30 H23 1s -0.2078 0.0188 0.0548 -0.1095 0.1469 0.2329 -0.0285 -2.0591 -3.3987 -1.0654 31 O1 2py 0.0653 0.0596 -0.0699 0.0227 0.0434 0.0302 0.0087 -0.0953 0.0977 -0.0960 32 O1 2py 0.1016 0.1289 -0.1749 0.0925 0.1113 0.0708 0.0717 -0.2169 0.2728 -0.2435 33 O1 2py -1.1013 -0.9453 0.9981 -0.5209 -1.7559 0.2697 -0.0775 -0.8071 0.1805 -0.7387 34 O1 3d2- 0.0001 -0.0036 0.0008 -0.0033 -0.0095 0.0049 -0.0068 -0.0108 0.0052 -0.0089 35 O1 3d1- -0.0019 -0.0036 -0.0036 -0.0014 -0.0007 0.0056 0.0068 -0.0010 0.0000 0.0065 36 O23 1s 0.0678 0.0152 -0.0477 -0.0149 -0.0001 0.0369 -0.0609 -0.0820 -0.0291 -0.0514 37 O23 1s -0.1681 -0.0277 0.2742 0.0970 0.1733 -0.4687 0.6994 0.6913 0.3726 0.4235 38 O23 2px -0.0846 0.0974 0.0383 0.0644 0.1078 0.0399 0.0253 0.0015 -0.2546 0.0550 39 O23 2px -0.1562 0.2452 0.1377 0.1735 0.3575 0.1308 0.0435 -0.0451 -0.7974 0.1425 40 O23 2px 0.7400 -0.9784 -0.3750 -1.4271 -0.7071 -1.5855 -0.2921 0.1239 -2.0399 0.2334 41 O23 2py 0.0574 -0.0377 -0.0927 -0.0677 0.0424 -0.0753 0.0412 -0.1715 -0.2791 -0.0869 42 O23 2py 0.1028 -0.0868 -0.1586 -0.2092 0.1282 -0.2098 0.1751 -0.4665 -0.9140 -0.2263 43 O23 2py -1.7634 0.3293 1.6052 0.9897 -0.0559 1.5621 -0.3751 -1.7162 -2.5968 -1.1981 44 O23 2pz -0.1034 -0.0250 -0.1397 0.0330 -0.0829 0.0819 0.0036 0.1568 -0.0605 -0.1460 45 O23 2pz -0.1385 -0.0421 -0.3315 0.1304 -0.2544 0.1707 0.0188 0.3602 -0.1498 -0.3566 46 O23 2pz 1.9875 0.3104 3.3290 -3.1465 2.6758 0.3069 -0.8093 0.5899 0.5406 -2.2279 47 O23 3d2- -0.0047 0.0026 0.0019 0.0015 0.0030 0.0081 -0.0018 -0.0122 -0.0201 -0.0055 48 O23 3d1- -0.0059 0.0029 -0.0054 0.0100 -0.0063 -0.0076 -0.0046 0.0029 -0.0015 0.0004 49 O23 3d0 0.0069 0.0020 0.0002 0.0001 -0.0008 0.0035 -0.0140 0.0141 0.0008 0.0166 50 O23 3d1+ 0.0003 -0.0063 0.0003 0.0100 -0.0003 -0.0098 -0.0106 0.0029 -0.0011 -0.0072 51 O23 3d2+ 0.0006 0.0058 0.0004 0.0075 0.0002 0.0127 -0.0057 -0.0069 0.0200 -0.0078 52 N12 1s 0.0203 0.0067 -0.0024 0.0041 0.0096 -0.0237 -0.0826 -0.0453 0.0103 0.0166 53 N12 2px 0.0161 -0.2220 -0.0641 0.1598 0.1503 0.0168 0.0243 0.0053 -0.0105 -0.0909 54 N12 2px -0.0062 -0.7012 0.0592 0.5644 0.6677 0.0550 0.4318 0.3646 0.0742 -1.4159 55 N12 2py -0.2484 0.1023 -0.0878 -0.2257 0.0509 -0.0324 -0.0412 0.0152 0.0048 0.0049 56 N12 2py -0.7612 0.3134 -0.1584 -0.9780 0.2221 -0.0603 0.4262 0.4537 -0.0241 -0.1655 57 N12 2pz 0.0990 -0.0182 0.1498 0.1126 -0.1675 0.0895 0.0224 -0.0146 -0.1068 0.0656 58 N12 2pz 0.2708 -0.0660 0.2498 0.5198 -0.8409 0.5187 0.8650 0.1928 -0.6690 0.8090 59 N3 2py -0.0705 -0.1747 0.0003 -0.0293 0.1332 0.1042 -0.0384 -0.0058 0.0238 0.0805 60 N3 2py -0.1770 -0.5276 -0.1575 -0.0882 0.4868 0.4930 -0.1431 -0.1243 -0.0222 1.1453 61 N45 1s 0.0184 0.0005 -0.0514 -0.0285 -0.0173 0.0699 0.0013 0.0225 -0.0183 -0.0025 62 N45 2px 0.0053 0.0775 0.0246 0.0394 0.1004 0.0324 0.0861 -0.0902 0.0222 0.0282 63 N45 2px -0.2349 0.2609 -0.0075 0.4298 0.1852 -0.0202 0.8407 -1.0595 0.4218 0.4935 64 N45 2py 0.0428 -0.0286 -0.0678 0.0049 -0.0361 -0.0713 -0.0202 0.0130 -0.0057 0.0240 65 N45 2py -0.0170 -0.1323 -0.1615 0.2683 -0.0977 -0.7376 0.0056 -0.0055 0.0584 0.1880 66 N45 2pz 0.0969 0.0160 -0.1954 0.0096 -0.0057 -0.0021 0.0354 0.0211 0.0840 0.0062 67 N45 2pz 0.3684 0.0052 -1.2739 0.0029 -0.5363 0.6643 0.3752 -0.3270 0.4447 0.2631 68 N6 2py 0.0156 0.0562 -0.0359 0.0720 0.0255 0.0265 -0.0754 0.0775 -0.0018 -0.0170 69 N6 2py 0.1583 0.2713 -0.0079 0.2206 0.3235 0.0247 -0.6938 0.8887 -0.2750 -0.3468 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2682 0.3530 0.7113 0.7869 0.8483 0.9928 1.0874 1.1975 1.2145 1.2282 1 FE1 2py -0.0006 -0.0182 0.0043 0.0162 0.0111 -0.0021 0.0023 0.0047 0.0051 -0.0001 2 FE1 2py -0.0045 -0.1336 0.0325 0.1212 0.0834 -0.0163 0.0174 0.0353 0.0389 -0.0009 3 FE1 2py 0.0104 -0.1416 -0.0148 -0.0715 -0.0309 0.0102 -0.0068 -0.0166 -0.0317 0.0012 4 FE1 2py -0.9949 2.2775 0.3429 0.2777 -0.1435 -0.1729 0.1249 -0.4160 0.1751 -0.0177 5 FE1 2py 0.2538 1.2053 -0.3563 -0.5270 -0.3471 0.2251 0.0113 0.3966 -0.2242 0.0208 6 FE1 3d2- 0.0493 0.0128 -0.0497 -0.0061 -0.0695 0.4386 0.2403 -0.1198 0.0817 -0.0094 7 FE1 3d2- 0.0492 0.0183 0.1092 0.1607 0.2251 -0.9322 -0.5441 0.2306 -0.1662 0.0189 8 FE1 3d2- -1.2122 -0.8719 0.2367 -0.1628 -0.3977 1.1834 0.6845 0.1065 -0.2474 0.0419 9 FE1 3d1- 0.0263 0.0095 -0.0281 -0.1967 0.0232 -0.2770 -0.0850 -0.2063 0.1481 -0.0208 10 FE1 3d1- 0.0080 0.0465 0.0986 0.5783 0.0726 0.5450 0.1442 0.4259 -0.3434 0.0449 11 FE1 3d1- 0.4519 -2.2450 -0.4233 -0.7609 -0.2843 -0.7072 -0.2827 0.0250 0.2712 -0.0441 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0003 -0.0004 -0.0002 0.0001 0.0000 0.0003 -0.0004 13 FE1 4f2- -0.0016 -0.0041 -0.0007 -0.0007 -0.0015 0.0016 -0.0008 0.0003 -0.0023 0.0002 14 FE1 4f1- 0.0001 -0.0029 0.0008 -0.0026 0.0010 -0.0005 0.0016 0.0015 -0.0012 0.0001 15 FE2 2py -0.0138 0.0127 -0.0191 0.0035 0.0067 -0.0068 0.0033 0.0057 0.0040 0.0003 16 FE2 2py -0.1028 0.0952 -0.1453 0.0265 0.0514 -0.0518 0.0252 0.0436 0.0314 0.0024 17 FE2 2py -0.0572 0.0616 0.0985 -0.0182 -0.0387 0.0310 -0.0436 -0.0466 -0.0193 -0.0025 18 FE2 2py 0.6737 -2.0187 -0.4161 -0.2071 0.0773 0.0898 0.4764 -0.1181 0.1086 -0.0161 19 FE2 2py 1.0714 -0.7535 0.6425 0.1640 -0.3271 0.1719 -0.2534 0.0704 -0.3334 0.0153 20 FE2 3d2- 0.0422 0.0206 0.0244 0.1739 -0.4089 -0.2125 0.2390 0.0772 0.0410 -0.0029 21 FE2 3d2- 0.0073 -0.0164 -0.2008 -0.3553 1.0097 0.4818 -0.5738 -0.2048 -0.0856 0.0060 22 FE2 3d2- -1.0578 -0.0504 0.1210 0.2094 -1.5071 -0.3473 0.2049 0.4328 0.6136 -0.0405 23 FE2 3d1- -0.0367 -0.0196 -0.2063 0.1467 -0.2406 0.0974 -0.3915 -0.1214 0.1059 -0.0101 24 FE2 3d1- -0.0341 0.0550 0.6643 -0.3732 0.4810 -0.1936 0.9452 0.2992 -0.2798 0.0283 25 FE2 3d1- 1.4531 -1.8072 -0.9996 0.2638 -0.6676 -0.1966 -0.2534 0.1071 0.6502 -0.0532 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0043 27 FE2 4f2- 0.0033 -0.0016 -0.0017 -0.0008 0.0017 -0.0013 0.0028 0.0013 0.0032 -0.0004 28 FE2 4f1- -0.0022 0.0023 0.0021 -0.0014 -0.0004 -0.0014 -0.0032 -0.0012 0.0014 -0.0003 29 H23 1s -0.0190 0.0004 -0.1434 0.2412 0.1159 0.0821 -0.4425 1.2558 -0.5979 0.0632 30 H23 1s -1.0394 -0.3719 0.1718 -0.3609 0.2729 -0.5353 1.2419 -2.7308 1.4930 -0.1548 31 O1 2py -0.0121 -0.0074 -0.0810 0.1740 -0.0626 0.0979 0.0464 0.0031 -0.0385 -0.0331 32 O1 2py 0.0300 -0.0183 0.0831 -0.1781 0.0332 -0.0785 -0.0838 -0.0276 -0.0127 0.0566 33 O1 2py 0.1504 0.0037 -0.2014 0.0920 0.9486 -0.4664 -0.1936 -0.3021 0.1431 -0.1859 34 O1 3d2- -0.0095 -0.0076 -0.0135 0.0341 -0.0416 0.0434 0.0078 0.0026 0.0089 -0.0040 35 O1 3d1- -0.0041 0.0083 -0.0207 -0.0046 -0.0292 -0.0450 -0.0186 0.0025 0.0021 -0.0166 36 O23 1s -0.1028 -0.0639 -0.0193 0.0254 0.0091 0.0484 -0.2157 0.1189 -0.0961 0.0083 37 O23 1s 1.6663 0.8834 -0.2835 0.3123 0.2175 -0.0300 -0.0801 0.2969 -0.1782 0.0113 38 O23 2px -0.0174 -0.0025 0.1195 -0.2114 0.0769 -0.1421 -0.0112 0.1352 -0.1051 -0.0734 39 O23 2px -0.0577 0.0748 -0.0215 0.0666 -0.0610 0.0066 0.3697 -0.1457 0.2507 0.1075 40 O23 2px -1.7467 -0.7541 0.2223 -0.0899 -0.7952 0.1950 0.7974 -0.6578 0.5032 -0.3433 41 O23 2py -0.0636 -0.0419 0.0444 -0.0182 -0.0040 -0.0448 0.0854 0.2183 -0.1996 0.0480 42 O23 2py -0.0399 0.0700 0.1261 -0.2369 -0.0329 -0.1489 0.4593 -0.2782 0.3322 -0.0857 43 O23 2py -2.7103 -1.0809 -0.0029 0.0150 0.5419 -0.6029 1.0004 -1.7882 1.2207 0.0477 44 O23 2pz -0.1061 0.2421 -0.0864 -0.0669 0.0288 0.1702 -0.1389 -0.1464 0.0337 -0.0070 45 O23 2pz -0.3166 0.8041 -0.0723 -0.0274 -0.0595 0.0389 -0.2793 -0.2361 0.2363 -0.0233 46 O23 2pz -0.3077 1.0201 -0.7614 -0.2558 -0.7808 -0.9571 -0.2038 0.3161 0.4042 -0.0344 47 O23 3d2- 0.0051 0.0049 -0.0366 0.0663 -0.0109 0.0496 -0.0753 0.1706 -0.0618 0.0126 48 O23 3d1- 0.0035 -0.0065 0.0257 0.0171 -0.0136 -0.0593 0.0684 0.0804 -0.0426 0.0211 49 O23 3d0 -0.0137 -0.0072 0.0076 -0.0235 0.0437 -0.0373 -0.0216 -0.0953 0.0525 -0.0048 50 O23 3d1+ 0.0064 -0.0136 0.0387 0.0151 0.0258 0.0177 0.0609 0.0443 -0.0302 -0.0248 51 O23 3d2+ -0.0139 -0.0102 0.0058 0.0010 -0.0412 0.0210 0.0522 -0.0952 0.0451 0.0012 52 N12 1s 0.0358 0.0868 0.0365 0.1338 0.0739 -0.0187 -0.0065 -0.0284 0.0202 -0.0018 53 N12 2px 0.0537 0.0318 -0.1267 -0.4394 -0.2343 -0.0668 -0.0841 0.2467 0.0841 0.2668 54 N12 2px 0.2432 0.0037 0.1044 0.4725 0.2516 -0.3783 -0.1495 -0.2471 0.0930 -0.1617 55 N12 2py 0.0156 0.0674 -0.1517 -0.5263 -0.3334 0.0537 -0.0126 0.2484 -0.2063 -0.1225 56 N12 2py -0.4599 -0.1462 0.3962 1.1405 0.4497 -0.2317 -0.0624 -0.1723 0.1613 0.0666 57 N12 2pz 0.0794 0.1046 -0.1900 -0.4925 -0.2341 0.1918 0.0424 0.0949 -0.2477 0.0081 58 N12 2pz -0.4439 0.5730 0.3871 0.9536 0.4716 0.0272 0.0386 -0.1945 0.1177 0.0062 59 N3 2py -0.0381 0.0132 0.0341 0.1147 0.0376 0.0775 0.0597 -0.0852 -0.1386 0.1260 60 N3 2py -0.4429 -0.0554 0.1101 0.1649 0.0097 0.2157 0.1031 0.1214 -0.0245 -0.0454 61 N45 1s 0.0873 -0.0475 -0.1433 0.0202 0.0478 -0.0242 0.0284 0.0015 0.0181 -0.0001 62 N45 2px 0.0551 0.0245 0.4783 -0.0945 -0.0694 0.2014 -0.2429 0.3503 0.5781 -0.9817 63 N45 2px -0.0751 0.1807 -0.5019 -0.0477 0.5564 0.0338 0.1049 -0.4402 -0.5239 0.7576 64 N45 2py 0.0602 -0.0414 0.5604 -0.0811 -0.2060 0.2526 -0.3216 0.0618 -0.0012 0.5332 65 N45 2py -0.5183 -0.1321 -1.2444 0.0922 0.4155 -0.0341 0.0813 -0.1618 0.1963 -0.4176 66 N45 2pz -0.1493 0.0227 -0.5353 0.0018 0.2218 -0.0614 0.3503 0.5043 0.5550 -0.0479 67 N45 2pz -0.1158 0.5732 1.1240 -0.1148 -0.1167 0.1429 -0.1484 -0.3091 -0.7346 0.0625 68 N6 2py -0.0123 -0.0320 -0.1308 0.0391 -0.0421 -0.0498 0.0403 -0.2267 -0.5919 -0.5341 69 N6 2py -0.1841 -0.2007 -0.1865 0.0869 -0.2737 -0.0464 -0.0451 0.2665 0.6171 0.3944 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2588 1.2664 1.2876 1.2989 1.3129 1.3229 1.3365 1.4173 1.4599 2.1945 1 FE1 2py 0.0014 -0.0002 -0.0075 -0.0023 -0.0008 0.0065 0.0053 0.0381 0.0081 -0.0419 2 FE1 2py 0.0105 -0.0017 -0.0575 -0.0174 -0.0057 0.0498 0.0403 0.2929 0.0616 -0.3321 3 FE1 2py -0.0017 0.0011 0.0587 0.0309 0.0084 -0.0661 -0.0165 -0.2557 -0.0069 0.4109 4 FE1 2py -0.0793 0.0010 -0.1507 -0.1069 -0.0207 0.3270 -0.1272 0.6553 -1.0901 -1.0109 5 FE1 2py 0.0429 0.0206 0.0495 -0.3303 -0.0961 -0.2407 -0.1833 0.0794 0.1592 -0.2891 6 FE1 3d2- -0.0691 -0.0103 -0.2631 -0.0722 -0.0214 -0.0594 0.0702 0.0078 -0.0326 -0.0219 7 FE1 3d2- 0.1304 0.0227 0.6505 0.2230 0.0662 0.1066 -0.1594 -0.2553 0.1619 0.1120 8 FE1 3d2- 0.2801 -0.0583 -0.9874 0.3835 0.1731 0.3975 0.3741 0.3014 0.3977 0.1676 9 FE1 3d1- -0.2072 -0.0033 -0.2420 -0.2337 -0.0906 0.0889 0.0962 0.0340 0.0410 -0.0543 10 FE1 3d1- 0.4392 0.0053 0.5767 0.5890 0.2227 -0.3325 -0.2033 -0.4246 0.0037 0.2543 11 FE1 3d1- -0.3530 0.0269 0.3816 -0.6083 -0.2983 -0.1720 0.1792 -0.0596 0.6729 0.2989 12 FE1 4f3- -0.0001 0.0093 0.0002 -0.0006 0.0014 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0041 0.0004 -0.0004 0.0046 -0.0014 -0.0125 0.0078 0.0104 14 FE1 4f1- 0.0008 0.0000 0.0008 0.0008 0.0006 -0.0042 -0.0030 -0.0120 -0.0046 0.0110 15 FE2 2py 0.0005 0.0002 -0.0089 0.0011 0.0004 0.0064 0.0093 0.0445 0.0102 0.1257 16 FE2 2py 0.0037 0.0012 -0.0690 0.0086 0.0034 0.0501 0.0726 0.3480 0.0806 1.0149 17 FE2 2py 0.0051 -0.0009 0.0589 -0.0191 -0.0064 -0.0680 -0.0740 -0.3365 -0.1393 -1.2804 18 FE2 2py 0.0107 -0.0080 0.1010 0.1262 0.0357 0.2079 0.1088 0.3114 1.2991 1.3232 19 FE2 2py -0.3262 -0.0039 -0.2548 0.0771 0.0275 -0.1369 0.1240 0.1858 -0.0805 0.4048 20 FE2 3d2- -0.0245 -0.0010 -0.0216 -0.0394 -0.0214 -0.0478 0.0509 0.0097 0.0413 0.0506 21 FE2 3d2- 0.0935 0.0029 0.0850 0.0950 0.0585 0.1026 -0.1971 -0.1811 -0.2598 -0.1212 22 FE2 3d2- -0.0957 0.0018 0.0902 -0.6185 -0.3120 0.3380 0.3356 0.4139 -0.1714 -0.5067 23 FE2 3d1- -0.0165 0.0003 0.0393 -0.0084 -0.0021 -0.0647 -0.0228 -0.0443 -0.0177 -0.0117 24 FE2 3d1- 0.0150 -0.0006 -0.1337 0.0622 0.0184 0.2604 0.1214 0.3537 0.2744 0.0304 25 FE2 3d1- -0.1482 0.0094 0.4320 -0.2676 -0.1506 0.0963 0.0841 -0.1022 0.6716 0.4040 26 FE2 4f3- -0.0004 0.0089 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0012 -0.0001 -0.0018 0.0008 0.0002 -0.0061 0.0033 0.0101 0.0157 0.0109 28 FE2 4f1- -0.0035 -0.0001 -0.0002 -0.0012 -0.0004 -0.0047 -0.0011 -0.0145 -0.0045 -0.0023 29 H23 1s -0.1883 0.0035 -0.7651 -0.5334 -0.2117 0.0368 0.4197 0.3908 0.1235 -0.1827 30 H23 1s 0.1979 -0.0083 1.3807 1.1194 0.4856 0.6310 -0.9021 1.2709 0.1772 -0.4230 31 O1 2py 0.0001 -0.5759 0.0374 -0.0733 0.0667 0.7704 -0.0314 -0.1703 0.0088 0.0002 32 O1 2py 0.0052 0.7715 -0.0048 0.0781 -0.0853 -1.2235 0.0481 0.1747 -0.0391 0.0031 33 O1 2py -0.0667 -0.5486 0.3643 0.2565 -0.0007 0.2564 -0.4112 -0.5489 -0.1157 0.0034 34 O1 3d2- 0.0139 0.0093 0.0069 0.0233 -0.0004 -0.0732 -0.0038 -0.0028 -0.0112 -0.1290 35 O1 3d1- -0.0039 0.0030 0.0116 -0.0140 0.0066 0.0078 -0.0002 0.0007 -0.0223 -0.3295 36 O23 1s 0.0390 0.0083 0.0800 0.0269 0.0111 -0.2019 -0.0313 -0.1123 0.0028 0.3069 37 O23 1s -0.2232 0.0115 -0.2730 -0.2190 -0.0647 -0.1108 -0.0210 -0.3283 -0.0433 0.7208 38 O23 2px -0.1203 -0.9963 -0.0992 -0.2094 0.0944 -0.7894 0.0717 -0.4660 -0.1276 0.1334 39 O23 2px -0.0027 1.3203 -0.2241 0.1031 -0.1582 1.4589 0.0291 1.1805 0.3179 -0.3474 40 O23 2px 0.1756 -0.9993 0.0680 0.2350 -0.1592 0.1161 0.0769 0.6354 0.1265 -0.2021 41 O23 2py -0.1757 0.5680 -0.2535 -0.2285 -0.1974 0.1769 0.0114 -1.1680 -0.2043 0.2280 42 O23 2py -0.0337 -0.7650 -0.1953 -0.0055 0.1366 0.0804 0.2000 2.4256 0.4788 -0.5894 43 O23 2py 0.1578 0.5358 0.8053 0.6933 0.4211 0.6969 -0.5403 -0.0510 -0.0503 -0.3542 44 O23 2pz -0.1652 -0.0056 -0.0473 0.1573 0.0384 -0.0630 0.2434 -0.3010 1.3615 0.0242 45 O23 2pz 0.0796 0.0035 -0.2912 -0.5815 -0.1656 0.1264 -0.4106 0.5613 -2.6582 -0.5160 46 O23 2pz -0.6315 0.0408 0.9337 -0.1733 -0.2264 -0.1028 0.5091 -0.2743 0.7514 -1.1860 47 O23 3d2- 0.0037 -0.0097 -0.0732 -0.0345 -0.0023 -0.0074 0.0457 0.1069 0.0176 -0.0224 48 O23 3d1- 0.0423 -0.0003 0.0841 0.0550 0.0056 -0.0014 -0.0120 -0.0314 0.1691 -0.5048 49 O23 3d0 0.0247 -0.0001 0.0968 0.0646 0.0270 0.0324 -0.0609 -0.0906 -0.0241 0.2558 50 O23 3d1+ 0.0308 0.0029 0.0378 0.0339 0.0342 -0.0092 0.0004 -0.0191 0.1217 0.0902 51 O23 3d2+ 0.0128 -0.0172 0.0540 0.0336 0.0310 -0.0807 -0.0257 -0.0651 -0.0239 -0.1566 52 N12 1s -0.0107 -0.0008 -0.0056 0.0158 0.0049 -0.0190 0.0089 -0.0197 -0.0139 0.0022 53 N12 2px 0.1944 -0.2018 -0.3867 0.9111 -0.6056 0.0949 -0.1252 -0.0435 -0.0599 -0.0196 54 N12 2px -0.1715 0.2157 0.6354 -0.7136 0.4463 -0.2752 0.0028 -0.0238 -0.1961 0.0104 55 N12 2py 0.1418 0.1111 -0.0459 -0.2640 0.6330 0.0495 -0.7673 0.0617 0.1675 0.0117 56 N12 2py -0.0202 -0.1143 0.2696 0.5069 -0.4048 -0.1280 0.7036 -0.2339 -0.2505 -0.0023 57 N12 2pz 0.0361 0.0270 0.7938 -0.2511 -0.2995 0.0660 0.7161 0.0454 -0.0802 0.0007 58 N12 2pz 0.1306 -0.0305 -0.6167 0.5312 0.3772 0.1643 -0.6587 -0.0473 -0.2653 -0.0792 59 N3 2py -0.0950 -0.0723 0.1924 -0.3286 -0.6576 -0.0775 -0.5396 0.0862 0.1556 0.0236 60 N3 2py 0.1334 0.0688 -0.3248 0.4161 0.5576 0.1871 0.5508 -0.1122 0.0276 -0.0114 61 N45 1s 0.0139 0.0002 0.0125 0.0008 0.0015 -0.0164 -0.0094 -0.0205 0.0039 -0.0014 62 N45 2px 0.0489 0.0269 0.0838 -0.0315 -0.2714 0.0757 -0.0618 -0.0185 0.0274 0.0464 63 N45 2px 0.0596 0.0353 -0.0620 0.2398 0.3576 -0.2555 -0.0362 -0.1325 0.1178 0.1409 64 N45 2py -0.8389 -0.0046 0.1721 0.1765 0.2142 0.0869 -0.0628 0.1022 -0.0889 0.0667 65 N45 2py 0.8884 -0.0342 -0.0746 -0.1878 -0.2004 -0.1574 -0.0349 -0.2775 0.0609 -0.0779 66 N45 2pz -0.7431 0.0118 0.3220 0.1582 0.0616 -0.0399 -0.1568 -0.0219 -0.0353 -0.0651 67 N45 2pz 0.5529 -0.0121 -0.5313 -0.0642 -0.0085 -0.1244 0.1624 0.1282 -0.2843 -0.0642 68 N6 2py -0.4027 0.0167 -0.0414 0.3044 -0.0385 -0.0121 -0.0327 0.0734 -0.0648 -0.0064 69 N6 2py 0.3439 0.0219 0.0612 -0.4705 -0.0517 0.1330 0.0689 -0.0319 -0.0768 -0.1621 Orbital 51 Energy 2.2405 1 FE1 2py 0.0004 2 FE1 2py 0.0034 3 FE1 2py -0.0040 4 FE1 2py 0.0063 5 FE1 2py 0.0027 6 FE1 3d2- -0.0002 7 FE1 3d2- 0.0008 8 FE1 3d2- -0.0009 9 FE1 3d1- 0.0009 10 FE1 3d1- -0.0026 11 FE1 3d1- 0.0007 12 FE1 4f3- -0.0059 13 FE1 4f2- 0.0000 14 FE1 4f1- 0.0000 15 FE2 2py -0.0010 16 FE2 2py -0.0079 17 FE2 2py 0.0102 18 FE2 2py -0.0134 19 FE2 2py -0.0041 20 FE2 3d2- -0.0007 21 FE2 3d2- 0.0023 22 FE2 3d2- 0.0055 23 FE2 3d1- -0.0006 24 FE2 3d1- 0.0012 25 FE2 3d1- -0.0063 26 FE2 4f3- -0.0053 27 FE2 4f2- -0.0003 28 FE2 4f1- 0.0001 29 H23 1s 0.0021 30 H23 1s 0.0077 31 O1 2py 0.0095 32 O1 2py 0.0013 33 O1 2py -0.1176 34 O1 3d2- 0.5868 35 O1 3d1- 0.0418 36 O23 1s -0.0211 37 O23 1s -0.0339 38 O23 2px 0.0166 39 O23 2px 0.0027 40 O23 2px -0.1992 41 O23 2py -0.0106 42 O23 2py 0.0042 43 O23 2py 0.1217 44 O23 2pz 0.0001 45 O23 2pz 0.0032 46 O23 2pz 0.0125 47 O23 3d2- -0.5674 48 O23 3d1- -0.0322 49 O23 3d0 0.0059 50 O23 3d1+ 0.0614 51 O23 3d2+ -0.9949 52 N12 1s 0.0000 53 N12 2px -0.0119 54 N12 2px 0.0367 55 N12 2py 0.0071 56 N12 2py -0.0215 57 N12 2pz 0.0004 58 N12 2pz -0.0014 59 N3 2py -0.0071 60 N3 2py 0.0215 61 N45 1s 0.0001 62 N45 2px -0.0156 63 N45 2px 0.0408 64 N45 2py 0.0086 65 N45 2py -0.0247 66 N45 2pz 0.0000 67 N45 2pz 0.0026 68 N6 2py -0.0086 69 N6 2py 0.0257 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.070124 0.004917 3124 u2dudu dudu -0.392062 0.153713 3125 u2dudu uddu -0.226482 0.051294 3132 u2dudu duud -0.226594 0.051345 3133 u2dudu udud -0.130584 0.017052 3135 u2dudu uudd -0.184328 0.033977 3299 u2uddu dudu -0.226278 0.051202 3300 u2uddu uddu -0.130714 0.017086 3307 u2uddu duud -0.130779 0.017103 3308 u2uddu udud -0.075367 0.005680 3310 u2uddu uudd -0.106385 0.011318 3544 uud2du dudu 0.115926 0.013439 3545 uud2du uddu 0.066968 0.004485 3552 uud2du duud 0.067002 0.004489 3555 uud2du uudd 0.054500 0.002970 5133 u2duud dudu 0.226279 0.051202 5134 u2duud uddu 0.130720 0.017088 5135 u2duuu dddu 0.185284 0.034330 5144 u2duud duud 0.130780 0.017103 5145 u2duud udud 0.075876 0.005757 5146 u2duuu ddud 0.107010 0.011451 5149 u2duud uudd 0.106568 0.011357 5150 u2duuu dudd 0.151335 0.022902 5151 u2duuu uddd 0.117070 0.013705 5388 u2udud dudu 0.131038 0.017171 5389 u2udud uddu 0.075700 0.005730 5390 u2uduu dddu 0.106699 0.011385 5399 u2udud duud 0.075734 0.005736 5401 u2uduu ddud 0.061623 0.003797 5404 u2udud uudd 0.061713 0.003809 5405 u2uduu dudd 0.087179 0.007600 5406 u2uduu uddd 0.067424 0.004546 5745 uud2ud dudu -0.067463 0.004551 5747 uud2uu dddu -0.054645 0.002986 5949 u2uudd dudu 0.184868 0.034176 5950 u2uudd uddu 0.106811 0.011409 5951 u2uudu dddu 0.151169 0.022852 5960 u2uudd duud 0.106845 0.011416 5961 u2uudd udud 0.061693 0.003806 5962 u2uudu ddud 0.087199 0.007604 5965 u2uudd uudd 0.086969 0.007564 5966 u2uudu dudd 0.123443 0.015238 5967 u2uudu uddd 0.095434 0.009108 8344 ududu2 dudu -0.117816 0.013881 8345 ududu2 uddu -0.068051 0.004631 8355 ududu2 duud -0.068082 0.004635 8359 ududu2 uudd -0.055456 0.003075 8446 uuddu2 dudu 0.060236 0.003628 9211 uduud2 dudu -0.068013 0.004626 9466 uuudd2 dudu 0.053083 0.002818 11497 u2uuud dddu -0.117214 0.013739 11500 u2uuud ddud -0.067840 0.004602 11502 u2uuud dudd -0.095797 0.009177 11503 u2uuud uddd -0.074188 0.005504 11504 u2uuuu dddd -0.091006 0.008282 11785 uduuu2 dddu -0.055658 0.003098 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.21 0.73 Integral section 0.00 0.00 Orbital transfm. 17.35 18.19 3-part. density 1135.85 1136.09 Integral section 0.78 1.46 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 489 493 Cond nr: .21E+10 .21E+10 CPU sec: 1239.3 1202.7 2442.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .16E+08 .16E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .20E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .33E+10 .39E+09 CPU sec: 1336.7 1180.6 2517.3 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .25E+08 .38E+07 CPU sec: 3.0 2.1 5.1 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .26E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.4 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2579.2 2385.6 4964.8 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916068 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002001-0.050248-0.008439-0.168874-0.151112-0.067849-0.248752-0.754619-1.447891 0.010612 2 0.001941-0.050366-0.008547-0.168817-0.151330-0.068005-0.249146-0.754844-1.449114 0.002431 3 0.001933-0.050346-0.008553-0.168841-0.151295-0.068010-0.249150-0.754814-1.449076 0.000563 4 0.001937-0.050345-0.008552-0.168852-0.151299-0.068014-0.249149-0.754817-1.449091 0.000517 5 0.001935-0.050340-0.008554-0.168860-0.151292-0.068017-0.249150-0.754810-1.449086 0.000026 6 0.001935-0.050339-0.008554-0.168860-0.151291-0.068016-0.249150-0.754809-1.449084 0.000008 7 0.001936-0.050340-0.008554-0.168859-0.151291-0.068016-0.249149-0.754809-1.449084 0.000022 8 0.001935-0.050340-0.008554-0.168859-0.151291-0.068016-0.249150-0.754809-1.449084 0.000012 9 0.001936-0.050340-0.008554-0.168859-0.151291-0.068016-0.249150-0.754809-1.449084 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00048278 0.00145272 0.00193550 VJTIP 0.00006867 0.00006097 0.00012964 VJTIM -0.01469563 -0.03577355 -0.05046918 ATVX -0.00611726 -0.00243647 -0.00855373 AIVX -0.10035171 -0.06850770 -0.16885941 VJAIP -0.04256470 -0.03816554 -0.08073024 VJAIM -0.03651454 -0.03404648 -0.07056102 BVATP -0.00592808 -0.00056657 -0.00649465 BVATM -0.02183070 -0.03969100 -0.06152170 BJATP -0.08060179 -0.03669241 -0.11729419 BJATM -0.08383784 -0.04801750 -0.13185534 BJAIP -0.30879936 -0.18037658 -0.48917594 BJAIM -0.12672646 -0.13890688 -0.26563333 Summed: -0.82741660 -0.62166701 -1.44908361 Reference energy: -303.6171458688 E2 (Non-variational): -1.4490836096 Shift correction: -0.0252132164 E2 (Variational): -1.4742968260 Total energy: -305.0914426948 Residual norm: 0.0000000199 Reference weight: 0.73233 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0765700814 One Inactive Excited: -0.4160734437 Two Inactive Excited: -0.9564400846 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.35132180 -0.00006480 -0.00008370 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.34515891 -0.00006576 -0.00008321 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.31884881 -0.00002318 -0.00003104 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.29818922 -0.00001068 -0.00001513 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.28777830 0.00000520 0.00000586 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.27935762 0.00000292 0.00000420 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.26670540 0.00003254 0.00004047 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.25566224 0.00000467 0.00000744 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.25352126 -0.00000938 -0.00001354 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.24767801 -0.00000569 -0.00001146 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.24110653 -0.00001700 -0.00002032 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.23378448 0.00002352 0.00003821 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.23231285 0.00000603 0.00001209 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.22146027 -0.00001292 -0.00001845 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.22075743 -0.00000881 -0.00001229 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.21760806 0.00001250 0.00001406 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.21403615 0.00000352 0.00000953 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.20153435 -0.00001153 -0.00001567 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.19737368 -0.00006660 -0.00007041 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.17536272 0.00000478 0.00000433 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.17187093 -0.00001729 -0.00001613 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.07526846 0.00001839 0.00001049 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.06641496 -0.00000002 -0.00000065 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.05833573 -0.00005593 -0.00002274 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.05444113 0.00000006 -0.00000289 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.04936043 0.00001688 0.00000513 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.04674262 0.00004584 0.00001606 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.04204315 0.00006892 0.00002083 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.03821054 -0.00012355 -0.00003323 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.03590675 -0.00015361 -0.00003880 0.00000001 VJTU 1 Mu1.0031 In1.007 -0.03465911 0.00010940 0.00002655 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.03209658 0.00005056 0.00001165 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.03015941 0.00000345 -0.00000003 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.02934608 0.00000865 0.00000154 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.02851064 -0.00002112 -0.00000527 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.02390958 0.00006692 0.00001179 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.02270253 -0.00006286 -0.00001042 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.02086866 0.00004119 0.00000641 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.01931298 0.00002943 0.00000382 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.01688103 -0.00002510 -0.00000304 0.00000000 VJTU 1 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0.00002086 -0.00001217 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.012 0.21006869 -0.00004984 0.00005352 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.012 0.24380142 -0.00012022 0.00014971 -0.00000002 VJTIP 2 Mu2.0015 In2.003 In1.012 0.27020203 -0.00011602 0.00015859 -0.00000002 VJTIP 2 Mu2.0016 In2.003 In1.012 0.27360107 0.00012729 -0.00018464 -0.00000002 VJTIP 2 Mu2.0017 In2.003 In1.012 0.29011458 0.00065425 -0.00090913 -0.00000059 VJTIP 2 Mu2.0001 In2.003 In1.013 -0.09041187 -0.00001638 -0.00000998 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.013 -0.07832955 0.00000464 0.00000166 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.013 -0.06478345 0.00002058 0.00001029 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.013 -0.04439220 -0.00003386 -0.00001282 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.013 -0.03682329 -0.00001831 -0.00000460 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.013 -0.03202546 -0.00005098 -0.00001293 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.013 -0.02790217 0.00001599 0.00000268 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.013 -0.01188841 0.00004183 0.00000470 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.013 0.00646002 -0.00000951 0.00000015 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.013 0.02299354 0.00007729 -0.00001459 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.013 0.03076558 -0.00003270 0.00000863 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.013 0.06438598 0.00001879 -0.00000917 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.013 0.20073006 0.00006643 -0.00008344 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.013 0.23446279 0.00018581 -0.00022853 -0.00000004 VJTIP 2 Mu2.0015 In2.003 In1.013 0.26086340 0.00007976 -0.00010515 -0.00000001 VJTIP 2 Mu2.0016 In2.003 In1.013 0.26426244 -0.00012774 0.00018494 -0.00000002 VJTIP 2 Mu2.0017 In2.003 In1.013 0.28077595 -0.00053065 0.00074142 -0.00000039 VJTIP 2 Mu2.0018 In2.003 In1.013 0.29458583 0.00047819 -0.00066085 -0.00000032 VJTIP 2 Mu2.0001 In2.003 In1.014 -0.12256886 0.00003260 0.00002235 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.014 -0.11048654 -0.00003574 -0.00002516 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.014 -0.09694043 0.00010457 0.00006496 0.00000001 VJTIP 2 Mu2.0004 In2.003 In1.014 -0.07654919 -0.00005253 -0.00003791 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.014 -0.06898028 -0.00012937 -0.00005538 0.00000001 VJTIP 2 Mu2.0006 In2.003 In1.014 -0.06418245 -0.00008407 -0.00003779 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.014 -0.06005916 -0.00000540 -0.00000304 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.014 -0.04404540 0.00017121 0.00004952 0.00000001 VJTIP 2 Mu2.0009 In2.003 In1.014 -0.02569697 0.00006485 0.00001985 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 -0.00916345 0.00026835 0.00001619 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 -0.00139141 -0.00006377 -0.00000080 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.014 0.03222900 0.00005695 -0.00001383 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.014 0.16857307 -0.00000069 0.00000373 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.014 0.20230580 -0.00010088 0.00010873 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.014 0.22870641 0.00003401 -0.00003407 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.014 0.23210545 -0.00035110 0.00045322 -0.00000016 VJTIP 2 Mu2.0017 In2.003 In1.014 0.24861896 0.00054696 -0.00073732 -0.00000040 VJTIP 2 Mu2.0018 In2.003 In1.014 0.26242885 0.00115303 -0.00157378 -0.00000181 VJTIP 2 Mu2.0019 In2.003 In1.014 0.28090569 -0.00083889 0.00117384 -0.00000098 VJTIP 2 Mu2.0020 In2.003 In1.014 0.28191607 0.00030903 -0.00044016 -0.00000014 VJTIP 2 Mu2.0021 In2.003 In1.014 0.28892157 0.00035546 -0.00043530 -0.00000015 VJTIP 2 Mu2.0001 In2.003 In1.015 -0.13690367 0.00001999 0.00001859 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.015 -0.12482135 0.00001498 0.00001051 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.015 -0.11127524 -0.00004848 -0.00003227 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.015 -0.09088400 0.00003523 0.00002626 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.015 -0.08331509 0.00003593 0.00001971 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.015 -0.07851726 0.00004459 0.00002311 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.015 -0.07439397 -0.00000834 0.00000602 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.015 -0.05838021 -0.00006413 -0.00002337 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.015 -0.04003178 -0.00006708 -0.00002424 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.015 -0.02349826 -0.00020540 -0.00003097 0.00000001 VJTIP 2 Mu2.0011 In2.003 In1.015 -0.01572622 0.00000918 0.00000265 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.015 0.01789419 -0.00003603 0.00000483 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.015 0.15423826 -0.00011729 0.00010336 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.015 0.18797099 -0.00017158 0.00019900 -0.00000003 VJTIP 2 Mu2.0015 In2.003 In1.015 0.21437160 -0.00010847 0.00013360 -0.00000001 VJTIP 2 Mu2.0016 In2.003 In1.015 0.21777064 0.00014956 -0.00019405 -0.00000003 VJTIP 2 Mu2.0017 In2.003 In1.015 0.23428416 0.00067142 -0.00081293 -0.00000055 VJTIP 2 Mu2.0018 In2.003 In1.015 0.24809404 -0.00061633 0.00081241 -0.00000050 VJTIP 2 Mu2.0019 In2.003 In1.015 0.26657088 0.00029099 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In1.016 -0.05502364 -0.00000974 0.00001247 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 -0.04725160 0.00007901 0.00003068 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 -0.01363119 -0.00001614 -0.00000177 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.016 0.12271288 0.00008999 -0.00007924 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.016 0.15644561 -0.00009484 0.00007137 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.016 0.18284622 -0.00004840 0.00004338 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.016 0.18624526 0.00006866 -0.00008172 -0.00000001 VJTIP 2 Mu2.0017 In2.003 In1.016 0.20275878 -0.00016890 0.00018571 -0.00000003 VJTIP 2 Mu2.0018 In2.003 In1.016 0.21656866 -0.00053370 0.00066125 -0.00000035 VJTIP 2 Mu2.0019 In2.003 In1.016 0.23504550 0.00007259 -0.00009789 -0.00000001 VJTIP 2 Mu2.0020 In2.003 In1.016 0.23605588 -0.00003229 0.00006658 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.016 0.24306138 -0.00040469 0.00052480 -0.00000021 VJTIP 2 Mu2.0022 In2.003 In1.016 0.26736812 -0.00027506 0.00036772 -0.00000010 VJTIP 2 Mu2.0023 In2.003 In1.016 0.28509431 0.00046413 -0.00063515 -0.00000029 VJTIP 2 Mu2.0024 In2.003 In1.016 0.28769617 -0.00010634 0.00010091 -0.00000001 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.18058702 0.00002669 0.00002232 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.16850471 -0.00004087 -0.00003641 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.15495860 0.00004921 0.00004028 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.13456736 -0.00002381 -0.00002106 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.017 -0.12699845 -0.00005793 -0.00004085 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.017 -0.12220062 -0.00001977 -0.00001431 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.017 -0.11807732 -0.00000208 -0.00000225 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.017 -0.10206357 0.00007578 0.00004849 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.017 -0.08371514 0.00006404 0.00002444 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.017 -0.06718162 0.00016731 0.00007215 0.00000001 VJTIP 2 Mu2.0011 In2.003 In1.017 -0.05940958 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In2.003 In1.017 0.27553819 -0.00028837 0.00045838 -0.00000013 VJTIP 2 Mu2.0001 In2.004 In1.007 0.03605771 -0.00000070 0.00000217 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 0.04814002 0.00004458 -0.00001658 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.06168613 -0.00001019 0.00000082 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.08207737 0.00003273 -0.00001836 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.08964628 0.00001646 -0.00000763 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.09444412 -0.00001017 0.00001006 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.09856741 0.00005420 -0.00003991 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.11458116 -0.00002343 0.00002242 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.13292959 -0.00022384 0.00015564 -0.00000003 VJTIP 2 Mu2.0010 In2.004 In1.007 0.14946312 -0.00015004 0.00012598 -0.00000002 VJTIP 2 Mu2.0011 In2.004 In1.007 0.15723515 -0.00007344 0.00006746 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.007 0.19085556 -0.00006741 0.00007428 -0.00000001 VJTIP 2 Mu2.0001 In2.004 In1.008 0.01238855 0.00000622 -0.00000041 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 0.02447086 -0.00000699 0.00000031 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.008 0.03801697 -0.00003131 0.00000488 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.008 0.05840821 0.00002013 -0.00000701 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.008 0.06597712 0.00002123 -0.00000848 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.008 0.07077496 0.00000998 -0.00000798 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.008 0.07489825 0.00001574 -0.00000279 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.008 0.09091200 -0.00001561 0.00002269 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.008 0.10926043 -0.00009351 0.00004476 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.008 0.12579396 -0.00008092 0.00004318 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.008 0.13356599 -0.00001973 0.00001530 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.008 0.16718640 -0.00005304 0.00006114 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.009 -0.54115074 -0.00001887 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0.00003003 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.013 -0.65010507 -0.00003821 -0.00009461 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.013 -0.63409131 0.00000688 0.00001879 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.013 -0.61574288 0.00007910 0.00047079 0.00000004 VJTIP 2 Mu2.0010 In2.004 In1.013 -0.59920936 -0.00005445 0.00007259 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.013 -0.59143732 -0.00001807 -0.00005365 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.013 -0.55781692 -0.00007746 -0.00010775 0.00000001 VJTIP 2 Mu2.0013 In2.004 In1.013 -0.42147284 -0.00012647 -0.00020044 0.00000003 VJTIP 2 Mu2.0014 In2.004 In1.013 -0.38774011 -0.00016586 -0.00018187 0.00000003 VJTIP 2 Mu2.0015 In2.004 In1.013 -0.36133950 -0.00006222 -0.00012728 0.00000001 VJTIP 2 Mu2.0016 In2.004 In1.013 -0.35794046 0.00000647 -0.00004308 0.00000000 VJTIP 2 Mu2.0017 In2.004 In1.013 -0.34142695 0.00081538 0.00105412 0.00000086 VJTIP 2 Mu2.0018 In2.004 In1.013 -0.32761707 -0.00056032 -0.00076986 0.00000043 VJTIP 2 Mu2.0019 In2.004 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0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.014 -0.66624830 -0.00014914 -0.00001869 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.014 -0.64789987 -0.00009993 0.00009952 -0.00000001 VJTIP 2 Mu2.0010 In2.004 In1.014 -0.63136635 -0.00011531 0.00008648 -0.00000001 VJTIP 2 Mu2.0011 In2.004 In1.014 -0.62359431 0.00009902 0.00009190 0.00000001 VJTIP 2 Mu2.0012 In2.004 In1.014 -0.58997390 -0.00003844 -0.00002514 0.00000000 VJTIP 2 Mu2.0013 In2.004 In1.014 -0.45362983 0.00004336 0.00005843 0.00000000 VJTIP 2 Mu2.0014 In2.004 In1.014 -0.41989710 0.00016836 0.00023967 0.00000004 VJTIP 2 Mu2.0015 In2.004 In1.014 -0.39349649 0.00020539 0.00026166 0.00000005 VJTIP 2 Mu2.0016 In2.004 In1.014 -0.39009745 0.00004318 -0.00006669 0.00000000 VJTIP 2 Mu2.0017 In2.004 In1.014 -0.37358394 -0.00052645 -0.00071754 0.00000038 VJTIP 2 Mu2.0018 In2.004 In1.014 -0.35977405 -0.00081200 -0.00113622 0.00000092 VJTIP 2 Mu2.0019 In2.004 In1.014 -0.34129721 0.00073605 0.00100163 0.00000074 VJTIP 2 Mu2.0020 In2.004 In1.014 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0.00001475 0.00000826 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.017 -0.64799207 -0.00001243 -0.00002071 0.00000000 VJTIP 2 Mu2.0013 In2.004 In1.017 -0.51164800 -0.00013688 -0.00018088 0.00000002 VJTIP 2 Mu2.0014 In2.004 In1.017 -0.47791527 0.00027179 0.00036278 0.00000010 VJTIP 2 Mu2.0015 In2.004 In1.017 -0.45151466 0.00012647 0.00020138 0.00000003 VJTIP 2 Mu2.0016 In2.004 In1.017 -0.44811562 -0.00000072 -0.00002823 0.00000000 VJTIP 2 Mu2.0017 In2.004 In1.017 -0.43160210 0.00038164 0.00052463 0.00000020 VJTIP 2 Mu2.0018 In2.004 In1.017 -0.41779222 -0.00027113 -0.00026932 0.00000007 VJTIP 2 Mu2.0019 In2.004 In1.017 -0.39931538 0.00066340 0.00103237 0.00000068 VJTIP 2 Mu2.0020 In2.004 In1.017 -0.39830500 0.00011741 0.00009932 0.00000001 VJTIP 2 Mu2.0021 In2.004 In1.017 -0.39129950 0.00025349 0.00040513 0.00000010 VJTIP 2 Mu2.0022 In2.004 In1.017 -0.36699276 -0.00016798 -0.00027152 0.00000005 VJTIP 2 Mu2.0023 In2.004 In1.017 -0.34926658 -0.00023204 -0.00019491 0.00000005 VJTIP 2 Mu2.0024 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0.00040456 -0.00000012 VJTIP 2 Mu2.0017 In2.007 In1.007 0.26428858 0.00045872 -0.00062151 -0.00000029 VJTIP 2 Mu2.0018 In2.007 In1.007 0.27809847 -0.00004292 0.00005119 0.00000000 VJTIP 2 Mu2.0019 In2.007 In1.007 0.29657531 -0.00041205 0.00056972 -0.00000023 VJTIP 2 Mu2.0020 In2.007 In1.007 0.29758569 0.00105895 -0.00146580 -0.00000155 VJTIP 2 Mu2.0001 In2.007 In1.008 -0.13056840 0.00001005 0.00001077 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.008 -0.11848608 0.00011469 0.00008468 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.008 -0.10493997 0.00019709 0.00012536 0.00000002 VJTIP 2 Mu2.0004 In2.007 In1.008 -0.08454873 -0.00001907 -0.00001046 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.008 -0.07697982 -0.00014046 -0.00007418 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.07218199 -0.00004583 -0.00001887 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.06805870 0.00004416 0.00002581 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.05204494 -0.00009957 -0.00002350 0.00000000 VJTIP 2 Mu2.0009 In2.007 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0.00005221 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.008 -0.14316489 0.00011586 0.00009517 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.008 -0.12277365 0.00000541 -0.00000234 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.008 -0.11520474 -0.00007745 -0.00005645 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.008 -0.11040691 -0.00002806 -0.00001492 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.008 -0.10628362 0.00002464 0.00001688 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.008 -0.09026986 -0.00004297 -0.00001337 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.008 -0.07192143 0.00003792 0.00001883 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.008 -0.05538791 0.00006039 0.00002228 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.008 -0.04761587 -0.00006721 -0.00002290 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.008 -0.01399546 0.00003397 0.00000480 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.008 0.12234861 -0.00003735 0.00002101 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.008 0.15608134 0.00000981 -0.00001314 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.008 0.18248195 -0.00001397 0.00003174 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.008 0.18588099 0.00003057 -0.00002900 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.008 0.20239450 -0.00000050 0.00001629 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.008 0.21620439 0.00080708 -0.00098288 -0.00000079 VJTIP 2 Mu2.0019 In2.008 In1.008 0.23468123 -0.00033849 0.00047739 -0.00000016 VJTIP 2 Mu2.0020 In2.008 In1.008 0.23569161 -0.00045825 0.00064473 -0.00000030 VJTIP 2 Mu2.0021 In2.008 In1.008 0.24269711 0.00004007 -0.00007754 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.008 0.26700385 0.00011921 -0.00019375 -0.00000002 VJTIP 2 Mu2.0023 In2.008 In1.008 0.28473003 -0.00021702 0.00036151 -0.00000008 VJTIP 2 Mu2.0024 In2.008 In1.008 0.28733190 -0.00003843 0.00006262 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.72233261 -0.00001218 -0.00000453 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.71025029 -0.00000451 0.00000112 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.69670419 0.00001347 0.00001516 0.00000000 VJTIP 2 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0.00001368 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.74810351 -0.00000166 -0.00000271 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 -0.73208975 0.00001720 -0.00015639 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 -0.71374132 -0.00002182 0.00006548 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.011 -0.69720780 -0.00009861 -0.00027438 0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.011 -0.68943576 0.00005800 0.00002344 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.011 -0.65581535 -0.00000732 0.00001094 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 -0.51947128 0.00005866 0.00005390 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.011 -0.48573855 -0.00012065 -0.00019789 0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.011 -0.45933794 -0.00018157 -0.00028244 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.011 -0.45593890 0.00014587 0.00020833 0.00000003 VJTIP 2 Mu2.0017 In2.008 In1.011 -0.43942538 -0.00015258 -0.00013482 0.00000002 VJTIP 2 Mu2.0018 In2.008 In1.011 -0.42561550 -0.00059366 -0.00074368 0.00000044 VJTIP 2 Mu2.0019 In2.008 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0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.80593454 0.00000988 0.00003326 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 -0.78758611 0.00012582 0.00012754 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.012 -0.77105259 -0.00001243 0.00002761 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.012 -0.76328055 -0.00003353 -0.00002493 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.72966015 0.00000924 0.00000871 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.59331607 -0.00010935 -0.00010693 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.55958335 0.00021391 0.00028749 0.00000006 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.53318273 0.00011587 0.00017117 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.52978369 -0.00016908 -0.00029773 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.51327018 0.00026133 0.00038850 0.00000010 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.49946030 0.00012264 0.00017022 0.00000002 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.48098346 0.00048028 0.00069550 0.00000033 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.47997307 0.00043574 0.00063528 0.00000028 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.47296757 0.00058347 0.00087989 0.00000051 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.44866083 0.00022395 0.00030867 0.00000007 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.43093465 -0.00008287 -0.00010197 0.00000001 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.42833278 -0.00007437 -0.00009988 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.89379663 -0.00003106 -0.00002335 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.88171431 0.00004180 -0.00000773 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.86816821 0.00011756 0.00001953 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.84777697 0.00008383 0.00009457 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.84020805 -0.00004418 -0.00001647 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.83541022 -0.00002836 -0.00001572 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.83128693 -0.00001249 -0.00001996 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.81527317 -0.00012047 -0.00003041 0.00000000 VJTIP 2 Mu2.0009 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0.00000017 VJTIP 2 Mu2.0022 In2.008 In1.013 -0.45799947 -0.00027832 -0.00041096 0.00000011 VJTIP 2 Mu2.0023 In2.008 In1.013 -0.44027328 0.00027992 0.00047496 0.00000013 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.43767141 -0.00005830 -0.00000540 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.92595362 -0.00000686 -0.00001209 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.91387130 0.00007537 -0.00003339 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.90032520 0.00004860 -0.00002406 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.87993396 -0.00000753 -0.00003950 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.87236504 0.00000989 0.00008542 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.86756721 0.00001186 0.00004156 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.86344392 -0.00002551 -0.00005183 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.84743016 -0.00003239 -0.00007190 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 -0.82908173 0.00007299 0.00016213 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 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0.00008197 0.00000001 VJTIP 2 Mu2.0012 In2.009 In1.014 -0.78848293 -0.00009075 -0.00010644 0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.014 -0.65213885 0.00019664 0.00024479 0.00000005 VJTIP 2 Mu2.0014 In2.009 In1.014 -0.61840612 -0.00057838 -0.00079114 0.00000046 VJTIP 2 Mu2.0015 In2.009 In1.014 -0.59200551 0.00067394 0.00092149 0.00000062 VJTIP 2 Mu2.0016 In2.009 In1.014 -0.58860647 -0.00187690 -0.00253743 0.00000476 VJTIP 2 Mu2.0017 In2.009 In1.014 -0.57209296 0.00020916 0.00026064 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.014 -0.55828308 0.00022958 0.00029233 0.00000007 VJTIP 2 Mu2.0019 In2.009 In1.014 -0.53980623 0.00019489 0.00027500 0.00000005 VJTIP 2 Mu2.0020 In2.009 In1.014 -0.53879585 -0.00049534 -0.00073555 0.00000036 VJTIP 2 Mu2.0021 In2.009 In1.014 -0.53179035 -0.00022503 -0.00029612 0.00000007 VJTIP 2 Mu2.0022 In2.009 In1.014 -0.50748361 -0.00038756 -0.00056079 0.00000022 VJTIP 2 Mu2.0023 In2.009 In1.014 -0.48975743 -0.00021078 -0.00037839 0.00000008 VJTIP 2 Mu2.0024 In2.009 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In2.009 In1.016 -0.66426631 -0.00031844 -0.00042145 0.00000013 VJTIP 2 Mu2.0015 In2.009 In1.016 -0.63786570 0.00036039 0.00048018 0.00000017 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.63446666 0.00104022 0.00145115 0.00000151 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.61795315 0.00020191 0.00025320 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.016 -0.60414327 0.00065897 0.00084175 0.00000055 VJTIP 2 Mu2.0019 In2.009 In1.016 -0.58566642 0.00065765 0.00088432 0.00000058 VJTIP 2 Mu2.0020 In2.009 In1.016 -0.58465604 0.00086163 0.00112461 0.00000097 VJTIP 2 Mu2.0021 In2.009 In1.016 -0.57765054 -0.00085169 -0.00113684 0.00000097 VJTIP 2 Mu2.0022 In2.009 In1.016 -0.55334380 -0.00077703 -0.00107584 0.00000084 VJTIP 2 Mu2.0023 In2.009 In1.016 -0.53561762 0.00002246 0.00005186 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.016 -0.53301575 -0.00010643 -0.00015418 0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.017 -1.00129895 0.00003520 0.00004047 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.98921663 -0.00022611 -0.00025302 0.00000006 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.97567053 0.00020241 0.00022021 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.95527929 0.00013600 0.00013791 0.00000002 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.94771037 -0.00007253 -0.00008184 0.00000001 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.94291254 -0.00002669 -0.00003530 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.93878925 0.00000320 0.00000817 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.92277549 -0.00033044 -0.00036933 0.00000012 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.90442706 -0.00010081 -0.00009915 0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.88789354 0.00022182 0.00022914 0.00000005 VJTIP 2 Mu2.0011 In2.009 In1.017 -0.88012150 0.00015620 0.00016601 0.00000003 VJTIP 2 Mu2.0012 In2.009 In1.017 -0.84650110 -0.00001082 -0.00001824 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.71015702 -0.00004355 -0.00004699 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.67642429 -0.00063566 -0.00084808 0.00000054 VJTIP 2 Mu2.0015 In2.009 In1.017 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Mu1.0003 In1.009 In1.007 0.10082712 -0.00001335 0.00001076 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.16454319 -0.00000037 0.00000759 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.17528235 -0.00002616 0.00004387 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.18212058 -0.00007409 0.00011005 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.20404725 0.00001351 -0.00001518 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.27369469 0.00000768 -0.00001179 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.12776711 0.00001790 -0.00000876 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.07246706 0.00001677 -0.00000117 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.07715796 -0.00018853 0.00007992 -0.00000002 VJTIM 1 Mu1.0004 In1.009 In1.008 0.14087403 -0.00010230 0.00005349 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.15161319 -0.00000991 -0.00020386 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.15845142 -0.00020023 -0.00022402 0.00000004 VJTIM 1 Mu1.0007 In1.009 In1.008 0.18037809 0.00000436 0.00000910 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.25002553 0.00001528 -0.00002028 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.18445452 0.00000728 0.00000734 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.12915446 0.00001084 0.00000744 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 0.02047056 -0.00008276 0.00001066 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 0.08418663 -0.00003739 0.00002832 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.007 0.09492579 -0.00000885 0.00001373 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.007 0.10176402 -0.00010929 0.00009384 -0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.007 0.12369069 -0.00002584 0.00001290 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.007 0.19333813 -0.00004654 0.00003520 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.007 0.24681435 -0.00004372 0.00004236 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.20812368 0.00001927 0.00000346 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.15282362 0.00001034 -0.00000510 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.00319860 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0.00000023 VJTIM 1 Mu1.0020 In1.010 In1.009 0.14051370 0.00003347 -0.00003471 0.00000000 VJTIM 1 Mu1.0021 In1.010 In1.009 0.14383690 -0.00032377 0.00024049 -0.00000008 VJTIM 1 Mu1.0001 In1.011 In1.007 -0.19237855 0.00000620 0.00000801 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.007 -0.13707849 -0.00001505 -0.00001100 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.007 0.01254652 0.00023786 -0.00001817 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.007 0.07626259 0.00003284 -0.00002582 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.007 0.08700175 -0.00018162 0.00009883 -0.00000002 VJTIM 1 Mu1.0006 In1.011 In1.007 0.09383998 -0.00005485 -0.00001795 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.007 0.11576666 0.00000798 -0.00000069 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.007 0.18541409 0.00002899 -0.00001787 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.007 0.23889031 0.00002289 -0.00001931 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 -0.21604771 0.00000424 0.00000003 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.008 -0.16074766 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0.00000015 VJTIM 1 Mu1.0019 In1.011 In1.009 -0.11462426 0.00008164 0.00005899 0.00000000 VJTIM 1 Mu1.0020 In1.011 In1.009 0.13258966 -0.00067885 0.00048972 -0.00000033 VJTIM 1 Mu1.0021 In1.011 In1.009 0.13591286 0.00055908 -0.00040951 -0.00000023 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.84994356 0.00007627 0.00004798 0.00000000 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.79464351 0.00003150 0.00001264 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.64501849 -0.00100772 -0.00097562 0.00000098 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.58130242 -0.00027729 -0.00029805 0.00000008 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.57056326 -0.00055017 -0.00047846 0.00000026 VJTIM 1 Mu1.0006 In1.011 In1.010 -0.56372503 -0.00071288 -0.00054595 0.00000039 VJTIM 1 Mu1.0007 In1.011 In1.010 -0.54179836 0.00002797 0.00002423 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 -0.47215092 -0.00006622 -0.00004941 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 -0.41867470 -0.00001091 -0.00000554 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 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0.29313826 -0.00040982 0.00042154 -0.00000017 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.84343180 -0.00003075 -0.00002403 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.78813174 0.00004370 0.00004018 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.63850672 0.00003482 0.00003509 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.57479066 0.00057214 0.00058587 0.00000034 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.56405149 0.00060665 0.00061624 0.00000037 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.55721326 -0.00020989 -0.00024683 0.00000005 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.53528659 0.00004440 0.00005397 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.46563916 0.00002512 0.00003040 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.41216293 0.00008927 0.00010816 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.31728657 -0.00002634 -0.00000262 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.31644308 0.00002485 -0.00000127 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.30950856 0.00002156 0.00000094 0.00000000 VJTIM 1 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0.00012690 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.64440805 -0.00014428 -0.00010698 0.00000002 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.63756982 -0.00071409 -0.00069723 0.00000050 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.61564315 0.00006372 0.00006550 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.54599572 0.00003043 0.00003780 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.49251949 0.00007267 0.00009009 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.39764313 -0.00002246 0.00000283 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.39679964 0.00006206 0.00004297 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.38986512 -0.00000835 -0.00001848 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.34949844 0.00001381 0.00001780 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.34877257 -0.00001919 -0.00002245 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.34075759 -0.00014707 -0.00016741 0.00000002 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.32194918 -0.00019754 -0.00020535 0.00000004 VJTIM 1 Mu1.0017 In1.012 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0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.50044353 -0.00011740 -0.00014310 0.00000002 VJTIM 1 Mu1.0010 In1.012 In1.011 -0.40556717 -0.00003192 -0.00005610 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.011 -0.40472368 -0.00004655 -0.00006607 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.011 -0.39778916 0.00007025 0.00006004 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.011 -0.35742247 -0.00024186 -0.00026361 0.00000006 VJTIM 1 Mu1.0014 In1.012 In1.011 -0.35669660 -0.00011782 -0.00011956 0.00000001 VJTIM 1 Mu1.0015 In1.012 In1.011 -0.34868163 0.00047343 0.00054268 0.00000026 VJTIM 1 Mu1.0016 In1.012 In1.011 -0.32987322 -0.00015280 -0.00020436 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.011 -0.32496711 0.00019706 0.00027461 0.00000005 VJTIM 1 Mu1.0018 In1.012 In1.011 -0.28657243 -0.00079465 -0.00089457 0.00000071 VJTIM 1 Mu1.0019 In1.012 In1.011 -0.27674965 0.00067673 0.00076287 0.00000052 VJTIM 1 Mu1.0020 In1.012 In1.011 -0.02953573 -0.00079079 -0.00013968 0.00000011 VJTIM 1 Mu1.0021 In1.012 In1.011 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In1.009 -0.42150156 0.00010067 0.00012092 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.009 -0.32662520 -0.00006080 -0.00005316 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.32578171 -0.00010199 -0.00014311 0.00000001 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.31884719 0.00009588 0.00016096 0.00000002 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.27848051 0.00021835 0.00030594 0.00000007 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.27775464 0.00006747 0.00009794 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.26973966 -0.00041252 -0.00057429 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.25093126 -0.00003194 -0.00003735 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24602515 -0.00010035 -0.00012985 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20763046 0.00093107 0.00094401 0.00000088 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19780769 -0.00093578 -0.00091682 0.00000086 VJTIM 1 Mu1.0020 In1.013 In1.009 0.04940624 0.00039646 -0.00011634 -0.00000005 VJTIM 1 Mu1.0021 In1.013 In1.009 0.05272943 -0.00028946 0.00009248 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0.00026301 0.00034926 0.00000009 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29591106 0.00073104 0.00084881 0.00000062 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28608829 0.00101919 0.00119091 0.00000121 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.03887436 -0.00004094 -0.00000806 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.03555117 0.00248174 0.00050075 0.00000124 VJTIM 1 Mu1.0001 In1.013 In1.012 -1.01489582 -0.00002408 -0.00000285 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.95959576 -0.00002546 -0.00001951 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.80997075 0.00030650 0.00022822 0.00000007 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.74625468 0.00029592 0.00036112 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.73551552 0.00016307 0.00004861 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.72867729 0.00056013 0.00051978 0.00000029 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.70675061 -0.00002900 -0.00002784 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.63710318 -0.00004723 -0.00006048 0.00000000 VJTIM 1 Mu1.0009 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0.00000014 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.30771897 0.00003161 0.00003594 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.25241891 -0.00003197 -0.00002820 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.10279389 0.00036527 0.00020790 0.00000008 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.03907782 0.00032143 0.00006861 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.02833866 -0.00049906 -0.00008749 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.02150043 0.00023442 0.00002978 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00042624 -0.00001154 0.00000004 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.07007368 -0.00006371 0.00002473 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12354990 -0.00000092 -0.00001162 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.21842626 -0.00002242 0.00002456 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.21926975 0.00006664 -0.00006256 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22620427 -0.00013470 0.00013831 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26657096 0.00017382 -0.00017001 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.26729683 -0.00028497 0.00028988 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27531180 0.00012939 -0.00012081 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29412021 0.00026862 -0.00027980 -0.00000008 VJTIM 1 Mu1.0017 In1.014 In1.007 0.29902632 -0.00021185 0.00020745 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.33138813 0.00001173 -0.00000553 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.27608807 -0.00004789 -0.00000857 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.12646305 0.00006373 0.00002648 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.06274698 0.00020929 0.00004654 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.05200782 -0.00034241 0.00007062 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.04516959 0.00022844 -0.00002326 -0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.02324292 -0.00002693 -0.00000321 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.04640452 0.00000236 -0.00000332 0.00000000 VJTIM 1 Mu1.0009 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0.00000073 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.60554711 0.00131719 0.00135248 0.00000178 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.59870888 -0.00046980 -0.00056438 0.00000027 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.57678221 0.00000904 -0.00000285 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.50713478 0.00009261 0.00007924 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.45365855 0.00000097 0.00000492 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.35878219 0.00009964 0.00008019 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.35793870 0.00000999 -0.00008323 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.35100418 0.00011086 0.00022046 0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.31063750 -0.00019779 -0.00019170 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.30991162 0.00038022 0.00043690 0.00000017 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.30189665 -0.00018830 -0.00022691 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.28308824 -0.00044966 -0.00049589 0.00000022 VJTIM 1 Mu1.0017 In1.014 In1.009 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0.00000084 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.76767250 -0.00092276 -0.00079038 0.00000073 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.76083428 0.00120880 0.00100353 0.00000121 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.73890760 -0.00001977 -0.00002111 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.66926017 -0.00007743 -0.00009057 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.61578394 -0.00011405 -0.00010248 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.52090758 0.00028598 0.00028995 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.52006409 0.00030044 0.00029568 0.00000009 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.51312957 -0.00018665 -0.00015995 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.47276289 -0.00021731 -0.00021954 0.00000005 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.47203702 0.00019681 0.00022646 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.46402204 -0.00001598 -0.00004541 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.44521364 0.00032711 0.00035093 0.00000011 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.44030753 -0.00031578 -0.00035200 0.00000011 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.40191284 -0.00005665 -0.00004448 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.39209007 0.00034575 0.00040811 0.00000014 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.14487614 -0.00031499 -0.00023069 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.14155295 0.00056619 0.00040945 0.00000023 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.05639144 -0.00003105 -0.00004993 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -1.00109138 -0.00004744 0.00004861 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.85146637 0.00058847 0.00042888 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.78775030 -0.00078194 -0.00074678 0.00000058 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.77701113 0.00009851 0.00047644 0.00000005 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.77017291 0.00033656 0.00007034 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74824623 -0.00002357 -0.00004473 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.67859880 0.00008262 0.00007207 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62512257 0.00012655 0.00013414 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.53024622 -0.00023604 -0.00025422 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52940272 -0.00015018 -0.00006436 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52246820 0.00046542 0.00055291 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48210152 -0.00000278 -0.00009559 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48137565 -0.00029820 -0.00033196 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47336067 -0.00019955 -0.00022514 0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45455227 -0.00034150 -0.00037755 0.00000013 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44964616 0.00003860 0.00006673 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41125147 0.00019314 0.00020996 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40142870 0.00017052 0.00028504 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.15421477 0.00066416 0.00050303 0.00000033 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.15089158 -0.00126822 -0.00098587 0.00000125 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.32205378 -0.00000711 -0.00000722 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.26675372 0.00000245 0.00000109 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.11712870 -0.00015804 -0.00009995 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.05341263 -0.00028142 -0.00008232 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.04267347 0.00008777 0.00002583 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.03583524 -0.00003346 -0.00001047 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.01390857 -0.00001937 -0.00000126 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.05573887 0.00000321 -0.00000118 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.10921509 -0.00002951 0.00001988 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20409145 0.00000910 -0.00000871 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20493494 0.00000862 -0.00000854 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21186946 0.00006550 -0.00006275 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25223615 -0.00005509 0.00007093 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25296202 0.00014397 -0.00012784 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26097699 -0.00000004 0.00000234 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.27978540 -0.00001366 0.00001276 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28469151 0.00018295 -0.00018110 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.34572294 -0.00000622 -0.00001316 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.29042288 0.00001013 -0.00001684 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.14079786 0.00005743 0.00006178 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.07708179 -0.00012577 -0.00002851 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.06634263 0.00006735 -0.00004980 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.05950440 -0.00028482 0.00001025 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.03757773 0.00003630 0.00000511 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.03206971 0.00005646 -0.00001042 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08554593 0.00004112 -0.00002030 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18042229 0.00007845 -0.00006706 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18126578 -0.00004334 0.00004960 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.18820030 0.00016855 -0.00015987 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.22856699 0.00025046 -0.00023140 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.22929286 0.00015062 -0.00014203 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.23730783 -0.00051412 0.00048917 -0.00000025 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25611624 -0.00012410 0.00011270 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26102235 -0.00007513 0.00005278 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.008 0.29941703 0.00013708 -0.00012211 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.89926223 0.00003411 0.00003738 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.84396217 -0.00001051 -0.00000705 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.69433715 0.00108219 0.00103381 0.00000112 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.63062109 0.00072486 0.00071911 0.00000052 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.61988192 -0.00025064 -0.00028750 0.00000007 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.61304369 -0.00000906 -0.00001876 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.59111702 0.00003524 0.00003525 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.52146959 -0.00001348 -0.00002462 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46799336 0.00006173 0.00007267 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.37311700 -0.00006260 -0.00004936 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.37227351 -0.00000923 0.00000589 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36533899 -0.00001816 -0.00005967 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32497231 0.00008103 0.00012128 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32424643 -0.00017624 -0.00020166 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31623146 0.00007630 0.00004490 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29742305 0.00007792 0.00007386 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.29251695 -0.00034703 -0.00035967 0.00000012 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.25412226 -0.00053746 -0.00060597 0.00000033 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24429949 -0.00061026 -0.00068572 0.00000042 VJTIM 1 Mu1.0020 In1.015 In1.009 0.00291444 0.00027087 -0.00000436 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.00623763 -0.00030771 0.00001025 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.97961879 0.00001932 0.00001983 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.92431873 0.00006034 0.00004678 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.77469371 0.00063858 0.00060300 0.00000039 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.71097765 -0.00023338 -0.00019950 0.00000005 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.70023848 0.00022290 0.00019989 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.69340025 -0.00064739 -0.00058602 0.00000038 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.67147358 0.00003179 0.00002863 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.60182615 0.00002498 0.00002347 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54834992 0.00004057 0.00003779 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45347356 -0.00008480 -0.00008258 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45263007 0.00001828 0.00001385 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44569555 -0.00009999 -0.00010893 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40532887 0.00032173 0.00036262 0.00000012 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40460300 -0.00006051 -0.00004940 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39658802 -0.00023540 -0.00024342 0.00000006 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37777961 -0.00010538 -0.00012239 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37287351 -0.00007911 -0.00009760 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33447882 0.00013146 0.00015242 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32465605 -0.00027664 -0.00032425 0.00000009 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.07744212 0.00069224 0.00029652 0.00000021 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.07411893 -0.00011081 -0.00004626 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.98754283 -0.00000098 0.00000291 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.93224277 -0.00006837 -0.00002885 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.78261775 0.00053161 0.00038157 0.00000020 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.71890168 0.00030707 0.00024587 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.70816252 -0.00023910 -0.00007475 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.70132429 0.00090805 0.00064788 0.00000059 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.67939762 -0.00005411 -0.00004323 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.60975018 -0.00008487 -0.00009711 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55627396 -0.00010843 -0.00012197 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.46139760 -0.00012047 -0.00014329 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.46055411 -0.00015242 -0.00010766 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45361959 0.00023504 0.00019875 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41325290 -0.00067284 -0.00066646 0.00000045 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.41252703 -0.00019297 -0.00023030 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40451206 0.00098561 0.00102076 0.00000101 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38570365 0.00022936 0.00023327 0.00000005 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.38079754 0.00011630 0.00013745 0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34240286 -0.00030072 -0.00034369 0.00000010 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33258008 0.00040853 0.00047383 0.00000019 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08536616 -0.00088507 -0.00045756 0.00000040 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08204296 0.00042930 0.00021768 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.06138762 0.00000815 0.00001272 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -1.00608756 0.00003925 0.00002570 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.85646254 0.00085135 0.00066974 0.00000057 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.79274648 -0.00061574 -0.00051855 0.00000032 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.78200731 0.00023601 0.00020197 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.77516909 -0.00033462 -0.00026225 0.00000009 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.75324241 -0.00001334 -0.00001241 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.68359498 -0.00000331 -0.00000730 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.63011875 -0.00006689 -0.00008270 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53524239 -0.00012818 -0.00013081 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53439890 -0.00015364 -0.00012522 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52746438 0.00008869 0.00009098 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48709770 0.00005539 0.00007521 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48637183 0.00001406 0.00001108 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47835685 0.00018374 0.00019529 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45954845 -0.00001394 -0.00003812 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45464234 0.00030374 0.00029761 0.00000009 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41624765 0.00045634 0.00055125 0.00000025 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40642488 0.00029732 0.00038574 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.15921095 0.00029307 0.00019716 0.00000006 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.15588776 0.00052334 0.00041297 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.07072625 -0.00003567 -0.00001294 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.01542619 -0.00001214 -0.00004195 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.86580118 -0.00014777 -0.00008550 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.80208511 0.00039151 0.00034312 0.00000013 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.79134594 -0.00008037 -0.00021091 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.78450772 -0.00002740 0.00010502 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.76258104 0.00003833 0.00002836 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.69293361 0.00012753 0.00012961 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63945738 0.00002673 0.00001076 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54458103 -0.00003176 -0.00002281 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54373753 -0.00032515 -0.00035470 0.00000012 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53680301 0.00035877 0.00033017 0.00000012 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49643633 0.00054238 0.00057974 0.00000031 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49571046 0.00006876 0.00003985 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48769548 -0.00071845 -0.00067500 0.00000048 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46888708 -0.00009467 -0.00007234 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46398097 0.00010409 0.00009283 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42558628 -0.00031325 -0.00038978 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41576351 0.00000941 0.00004907 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.16854958 0.00057794 0.00052281 0.00000030 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16522639 0.00021595 0.00013653 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.10288324 -0.00003318 -0.00001699 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.04758318 0.00003573 -0.00000368 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.89795816 0.00065551 0.00039853 0.00000026 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.83424210 -0.00033945 -0.00027813 0.00000009 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.82350293 0.00021876 0.00016891 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.81666471 -0.00040161 -0.00030462 0.00000012 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.79473803 0.00004389 0.00003405 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.72509060 0.00010163 0.00010516 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.67161437 0.00001492 0.00000822 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57673801 -0.00034175 -0.00032512 0.00000011 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57589452 -0.00063172 -0.00059169 0.00000037 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56896000 0.00062689 0.00059359 0.00000037 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52859332 0.00055614 0.00061928 0.00000034 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52786745 -0.00037473 -0.00042917 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51985247 -0.00027549 -0.00019174 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.50104406 -0.00013589 -0.00013117 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49613796 0.00005354 0.00007522 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45774327 0.00022360 0.00026403 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44792050 -0.00013205 -0.00017070 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.20070657 0.00068000 0.00062051 0.00000042 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.19738338 0.00024548 0.00019795 0.00000005 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.35357916 0.00001781 0.00001738 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.29827910 0.00001157 0.00001181 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.14865408 -0.00014948 -0.00012311 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.08493801 -0.00028612 -0.00013454 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.07419885 -0.00008515 -0.00004149 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.06736062 -0.00024665 -0.00011433 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.04543395 -0.00001835 -0.00000269 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.02421349 -0.00003255 0.00000325 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.07768971 -0.00006965 0.00002835 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17256607 0.00002728 -0.00001568 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17340956 -0.00000748 0.00001037 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18034408 0.00007063 -0.00006443 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22071077 -0.00002046 0.00001696 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22143664 0.00014592 -0.00013496 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.22945161 0.00003580 -0.00004525 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.24826002 0.00019831 -0.00019406 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25316613 0.00024473 -0.00022064 -0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29156081 0.00045478 -0.00050089 -0.00000023 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.37724832 0.00005100 0.00003058 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.32194826 0.00003233 0.00000092 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.17232324 -0.00021199 -0.00017131 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.10860717 -0.00010421 -0.00001974 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.09786801 -0.00014540 -0.00001491 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.09102978 -0.00042189 0.00012967 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.06910311 0.00001924 -0.00000294 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.00054433 -0.00007112 0.00000025 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05402055 -0.00007619 0.00002454 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.14889691 0.00004146 -0.00003699 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.14974040 0.00004047 -0.00005072 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.15667492 -0.00007379 0.00009991 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.19704161 -0.00026160 0.00024030 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.19776748 0.00011239 -0.00009714 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.20578245 0.00027122 -0.00026473 -0.00000007 VJTIM 1 Mu1.0016 In1.016 In1.008 0.22459086 0.00018010 -0.00017877 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.22949697 -0.00010548 0.00006485 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.26789165 0.00024890 -0.00023793 -0.00000006 VJTIM 1 Mu1.0019 In1.016 In1.008 0.27771443 -0.00015091 0.00019835 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.93078761 -0.00004844 -0.00003150 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.87548755 -0.00002893 -0.00001690 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.72586253 0.00088518 0.00083644 0.00000074 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.66214646 0.00080614 0.00079441 0.00000064 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.65140730 0.00028955 0.00025277 0.00000007 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.64456907 0.00065226 0.00061376 0.00000040 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.62264240 0.00002233 0.00001807 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.55299497 0.00003428 0.00002167 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49951874 0.00011737 0.00013538 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.40464238 -0.00001965 -0.00000590 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40379889 -0.00000681 -0.00001133 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39686437 -0.00007063 -0.00010654 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35649768 0.00016757 0.00021149 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.35577181 -0.00012539 -0.00017288 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34775684 0.00000030 -0.00007714 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32894843 -0.00022550 -0.00030319 0.00000007 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.32404233 -0.00051915 -0.00054127 0.00000028 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.28564764 -0.00088929 -0.00101794 0.00000091 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27582487 -0.00060165 -0.00068663 0.00000041 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.02861094 -0.00006056 -0.00000853 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02528774 -0.00077747 -0.00010743 0.00000008 VJTIM 1 Mu1.0001 In1.016 In1.010 -1.01114417 0.00007722 0.00006262 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.95584411 0.00008642 0.00007093 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.80621909 0.00002086 0.00001326 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.74250303 -0.00003931 0.00000075 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.73176386 -0.00007803 -0.00006916 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.72492563 -0.00108966 -0.00102476 0.00000112 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.70299896 0.00005110 0.00005926 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.63335153 -0.00002589 -0.00001918 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57987530 0.00001810 0.00001561 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48499894 -0.00005793 -0.00003579 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48415545 -0.00004801 -0.00005916 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47722093 -0.00009836 -0.00010147 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43685425 -0.00020967 -0.00019087 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43612837 -0.00005114 -0.00005252 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42811340 0.00035638 0.00032920 0.00000012 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40930499 -0.00002525 -0.00002815 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40439889 -0.00020880 -0.00022897 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36600420 -0.00009050 -0.00011118 0.00000001 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35618143 -0.00045720 -0.00055805 0.00000026 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.10896750 -0.00054155 -0.00033537 0.00000018 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.10564431 -0.00003887 0.00003343 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.01906821 -0.00017298 -0.00009103 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.96376815 -0.00010557 -0.00006012 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.81414313 0.00213894 0.00190216 0.00000407 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.75042706 0.00047784 0.00037387 0.00000018 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.73968790 0.00089521 0.00068070 0.00000061 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.73284967 0.00173540 0.00116587 0.00000202 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.71092300 -0.00006445 -0.00005692 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.64127556 0.00019703 0.00017082 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58779934 0.00023426 0.00022459 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.49292298 -0.00010028 -0.00012586 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.49207949 -0.00013198 -0.00014617 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48514496 0.00027568 0.00028929 0.00000008 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44477828 0.00084836 0.00094420 0.00000080 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.44405241 -0.00023499 -0.00026620 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43603744 -0.00105614 -0.00115870 0.00000122 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41722903 -0.00043681 -0.00052332 0.00000023 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.41232292 0.00029365 0.00031949 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37392824 -0.00075245 -0.00087649 0.00000066 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36410546 0.00018980 0.00025549 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.11689154 0.00115609 0.00078253 0.00000090 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.11356834 -0.00168781 -0.00109616 0.00000185 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.09291300 0.00001320 0.00001274 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.03761294 0.00006064 0.00003964 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.88798792 0.00057651 0.00043378 0.00000025 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.82427186 -0.00026240 -0.00024225 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.81353269 0.00033558 0.00025578 0.00000009 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.80669446 -0.00054362 -0.00044971 0.00000024 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.78476779 -0.00001710 -0.00000773 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.71512036 -0.00002295 -0.00002787 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.66164413 0.00004772 0.00002696 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56676777 -0.00005212 -0.00004348 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56592428 -0.00018017 -0.00014263 0.00000003 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55898976 0.00000484 0.00000635 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51862308 -0.00009168 -0.00005661 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51789721 -0.00001091 -0.00001151 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50988223 0.00018237 0.00015908 0.00000003 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.49107382 0.00012681 0.00013342 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48616772 0.00038667 0.00036955 0.00000014 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44777303 0.00017012 0.00020855 0.00000004 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43795026 -0.00023442 -0.00025845 0.00000006 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19073633 -0.00056550 -0.00050505 0.00000029 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.18741314 -0.00020794 -0.00011297 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.10225163 0.00010280 0.00002448 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.04695157 0.00008845 0.00001941 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.89732655 -0.00077742 -0.00057422 0.00000045 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.83361049 -0.00004462 -0.00005655 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.82287132 -0.00013847 -0.00000915 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.81603310 -0.00066648 -0.00022681 0.00000015 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.79410642 0.00001133 0.00001367 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.72445899 -0.00017071 -0.00011613 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.67098276 -0.00016580 -0.00015785 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57610641 0.00012784 0.00012047 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57526291 0.00051971 0.00049534 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56832839 -0.00101477 -0.00107469 0.00000109 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52796171 -0.00059955 -0.00063245 0.00000038 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52723584 0.00008853 0.00007867 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51922086 0.00086568 0.00099500 0.00000086 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.50041246 0.00014104 0.00017396 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49550635 0.00013773 0.00011651 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45711166 0.00013584 0.00013874 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44728889 -0.00062335 -0.00071047 0.00000044 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20007496 -0.00065800 -0.00067244 0.00000044 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.19675177 0.00188233 0.00174712 0.00000329 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.13440862 0.00010554 0.00007728 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.07910856 0.00017316 0.00007490 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.92948354 0.00393023 0.00310744 0.00001221 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.86576748 -0.00093465 -0.00073528 0.00000069 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.85502831 0.00093255 0.00067786 0.00000063 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.84819008 -0.00135306 -0.00102547 0.00000139 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.82626341 0.00001054 0.00002228 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.75661598 -0.00008984 -0.00004600 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.70313975 -0.00017843 -0.00014824 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60826339 -0.00017838 -0.00016062 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60741990 0.00020056 0.00027471 0.00000006 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.60048538 -0.00076912 -0.00086949 0.00000067 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.56011870 -0.00039341 -0.00024442 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55939283 -0.00024250 -0.00029177 0.00000007 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.55137785 0.00086480 0.00093617 0.00000081 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.53256944 -0.00009965 -0.00007905 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52766334 0.00030348 0.00031374 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48926865 0.00013473 0.00014167 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47944588 -0.00007295 -0.00012322 0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23223195 -0.00026373 -0.00032180 0.00000008 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.22890876 0.00179539 0.00173770 0.00000312 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.14874343 -0.00001974 -0.00002943 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.09344337 -0.00002596 -0.00001466 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.94381835 -0.00153146 -0.00126595 0.00000194 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.88010229 0.00049745 0.00037910 0.00000019 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.86936312 -0.00015898 -0.00010625 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.86252489 0.00034898 0.00025324 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.84059822 0.00001780 0.00002335 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.77095079 -0.00006923 -0.00005328 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.71747456 -0.00009108 -0.00008582 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.62259820 0.00002100 0.00003448 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.62175471 -0.00030362 -0.00028568 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.61482019 0.00043690 0.00043691 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.57445351 -0.00063443 -0.00061730 0.00000039 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.57372764 0.00001539 0.00002199 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.56571266 0.00080371 0.00075029 0.00000060 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.54690425 0.00019593 0.00019971 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.54199815 -0.00019502 -0.00017905 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.50360346 -0.00037005 -0.00042400 0.00000016 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.49378069 -0.00035455 -0.00042941 0.00000015 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24656676 -0.00123074 -0.00132888 0.00000164 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24324357 0.00080294 0.00091149 0.00000073 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.36573714 0.00002209 0.00002288 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.31043708 -0.00002025 -0.00002183 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.16081206 0.00016116 0.00012611 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.09709599 0.00000441 -0.00000153 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.08635683 -0.00037708 -0.00019981 0.00000008 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.07951860 0.00002254 -0.00000275 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.05759193 -0.00001492 -0.00000321 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.01205551 -0.00003129 0.00000144 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06553173 -0.00004496 0.00001610 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16040809 -0.00004949 0.00003674 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16125158 -0.00002139 0.00001280 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.16818610 0.00000837 -0.00000722 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.20855279 0.00019204 -0.00016727 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.20927866 -0.00003134 0.00002879 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.21729363 -0.00010899 0.00011024 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23610204 0.00026255 -0.00024083 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24100815 0.00005590 -0.00005413 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.27940283 0.00040175 -0.00043892 -0.00000018 VJTIM 1 Mu1.0019 In1.017 In1.007 0.28922561 0.00033647 -0.00034828 -0.00000012 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.38940630 0.00004419 0.00001826 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.33410624 -0.00000202 0.00000977 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.18448122 -0.00011206 -0.00011265 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.12076515 0.00004934 0.00003200 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.11002599 -0.00032445 0.00012065 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.10318776 -0.00019097 0.00001834 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.08126109 0.00001369 -0.00000037 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 -0.01161365 -0.00005683 -0.00000450 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04186257 0.00000086 -0.00000123 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.13673893 0.00000007 0.00000191 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.13758242 -0.00001683 -0.00000031 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14451694 -0.00000061 0.00001491 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18488363 -0.00012108 0.00012745 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.008 0.18560950 -0.00001584 0.00001753 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19362447 0.00012576 -0.00015404 -0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21243288 0.00018498 -0.00015251 -0.00000003 VJTIM 1 Mu1.0017 In1.017 In1.008 0.21733899 -0.00016044 0.00014008 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.25573367 0.00023408 -0.00023008 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26555645 -0.00028831 0.00022969 -0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.94294559 -0.00008629 -0.00009899 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.88764553 0.00005623 0.00002989 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.73802051 -0.00118759 -0.00110666 0.00000131 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.67430444 0.00000900 0.00002821 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.66356528 0.00105405 0.00110313 0.00000116 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.65672705 0.00002328 0.00009313 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.63480038 0.00002371 0.00003698 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.56515295 0.00005772 0.00008437 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.51167672 0.00007046 0.00008000 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41680036 0.00007541 0.00009421 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.41595687 0.00003536 0.00003251 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.40902235 -0.00002393 -0.00004426 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36865566 -0.00021970 -0.00034247 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36792979 0.00016648 0.00016908 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35991482 0.00019016 0.00029454 0.00000006 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.34110641 -0.00051317 -0.00051940 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33620031 -0.00002654 -0.00006612 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29780562 -0.00068846 -0.00081355 0.00000056 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28798285 -0.00072246 -0.00082994 0.00000060 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04076892 -0.00076697 -0.00017070 0.00000013 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.03744572 0.00006976 0.00001416 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.02330215 0.00005121 0.00001999 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.96800209 -0.00001029 -0.00001843 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.81837707 -0.00110600 -0.00097954 0.00000108 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.75466101 0.00018657 0.00019209 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.74392184 -0.00055469 -0.00043260 0.00000024 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.73708361 -0.00023468 -0.00017037 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.71515694 0.00003078 0.00003159 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.64550951 -0.00004190 -0.00000959 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59203328 -0.00001105 0.00000483 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49715692 0.00009150 0.00010704 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49631343 0.00004717 0.00003899 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48937891 0.00000101 -0.00001865 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44901223 -0.00032659 -0.00038741 0.00000013 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44828635 0.00007051 0.00008332 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.44027138 0.00023352 0.00033786 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.42146297 0.00008396 0.00010659 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41655687 -0.00019120 -0.00022144 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37816218 -0.00011090 -0.00013113 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36833941 -0.00040901 -0.00049029 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.12112548 -0.00044459 -0.00027056 0.00000012 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.11780229 0.00022031 0.00012817 0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.03122619 -0.00014445 -0.00007751 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.97592613 -0.00000824 0.00000757 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.82630111 0.00088557 0.00081582 0.00000072 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.76258504 0.00011764 0.00008715 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.75184588 0.00123113 0.00077087 0.00000095 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.74500765 0.00084977 0.00058578 0.00000050 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.72308098 -0.00004181 -0.00003856 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.65343354 0.00016424 0.00013682 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.59995732 0.00008850 0.00007659 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50508096 0.00010216 0.00007975 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.50423747 0.00002062 0.00000042 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49730294 0.00000700 0.00002731 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45693626 0.00055288 0.00059693 0.00000033 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45621039 0.00007242 0.00008696 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44819542 -0.00065577 -0.00076726 0.00000050 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42938701 -0.00050380 -0.00055453 0.00000028 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42448090 0.00025397 0.00030019 0.00000008 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38608621 -0.00063348 -0.00075739 0.00000048 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37626344 0.00057250 0.00070014 0.00000040 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.12904952 0.00019625 0.00020649 0.00000004 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.12572632 -0.00069403 -0.00046852 0.00000033 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.10507098 -0.00000475 -0.00002023 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.04977092 -0.00004525 -0.00003572 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.90014590 -0.00094945 -0.00073051 0.00000069 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.83642984 0.00039447 0.00030040 0.00000012 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.82569067 -0.00043536 -0.00035179 0.00000015 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.81885244 0.00031318 0.00027047 0.00000008 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.79692577 -0.00002515 -0.00002199 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.72727834 -0.00002176 0.00000100 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67380211 0.00003130 0.00004180 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57892575 0.00016216 0.00012207 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57808226 0.00004801 0.00004790 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.57114774 -0.00006559 -0.00005486 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.53078106 0.00017923 0.00015270 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.53005519 0.00005033 0.00006409 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.52204021 -0.00033296 -0.00029178 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.50323180 0.00033810 0.00033447 0.00000011 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49832570 -0.00001262 -0.00000680 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45993101 0.00003159 0.00005537 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.45010824 0.00026616 0.00031454 0.00000008 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.20289431 0.00022309 0.00027088 0.00000006 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.19957112 -0.00057541 -0.00055634 0.00000032 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.11440961 0.00006169 -0.00001061 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.05910955 0.00003015 0.00003674 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.90948453 -0.00018659 -0.00015193 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.84576847 -0.00047317 -0.00043926 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.83502930 -0.00013796 0.00023710 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.82819108 -0.00025935 -0.00014081 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.80626440 -0.00005894 -0.00004057 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.73661697 -0.00005567 -0.00003899 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68314074 0.00006767 0.00006706 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58826439 -0.00011286 -0.00009700 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58742089 0.00024145 0.00031358 0.00000008 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.58048637 -0.00031331 -0.00033195 0.00000010 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.54011969 -0.00045352 -0.00056961 0.00000026 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53939382 -0.00010647 -0.00011654 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.53137884 0.00078193 0.00088614 0.00000069 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.51257044 -0.00014254 -0.00010603 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50766433 0.00021704 0.00020617 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46926964 0.00023251 0.00025379 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45944687 0.00037281 0.00036930 0.00000014 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21223294 -0.00004251 -0.00012027 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.20890975 -0.00121435 -0.00104808 0.00000127 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.14656660 0.00006572 0.00002671 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.09126654 0.00009558 0.00010223 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.94164152 0.00281177 0.00220206 0.00000619 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.87792546 -0.00057595 -0.00046001 0.00000026 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.86718629 0.00053994 0.00049970 0.00000027 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.86034806 -0.00092018 -0.00075041 0.00000069 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.83842139 -0.00003499 -0.00002814 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.76877396 -0.00003214 -0.00002084 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71529773 0.00025543 0.00021825 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.62042137 -0.00020290 -0.00014832 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61957788 0.00020655 0.00028427 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.61264336 -0.00038810 -0.00039013 0.00000015 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.57227668 0.00008603 -0.00010503 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.57155081 -0.00014703 -0.00014189 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.56353583 0.00012613 0.00009566 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.54472742 -0.00005124 -0.00007716 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53982132 0.00008662 0.00008871 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.50142663 0.00007378 0.00007670 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.49160386 -0.00039084 -0.00041023 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24438993 0.00047384 0.00047186 0.00000022 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24106674 -0.00239228 -0.00230731 0.00000552 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.16090141 -0.00005060 -0.00004215 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.10560135 -0.00005609 -0.00005153 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.95597633 -0.00157170 -0.00115687 0.00000182 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.89226027 0.00049460 0.00038350 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.88152110 -0.00022843 -0.00020228 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.87468287 0.00041602 0.00033697 0.00000014 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.85275620 0.00003062 0.00001825 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.78310877 0.00009756 0.00009863 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72963254 0.00002946 0.00004758 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.63475618 0.00022640 0.00016897 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.63391269 0.00005022 -0.00000596 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62697817 0.00008110 0.00008423 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58661149 0.00040335 0.00034336 0.00000014 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.58588562 0.00011285 0.00013069 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57787064 -0.00085149 -0.00073299 0.00000062 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.55906223 -0.00010957 -0.00006890 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.55415613 -0.00013678 -0.00012669 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.51576144 -0.00036002 -0.00040641 0.00000015 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.50593867 -0.00003151 -0.00004975 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.25872474 0.00060638 0.00073080 0.00000044 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25540155 0.00007980 -0.00005370 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.19242679 -0.00000118 -0.00004291 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.13712673 -0.00007624 -0.00006597 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.98750171 -0.00294004 -0.00227504 0.00000669 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.92378565 0.00051554 0.00038652 0.00000020 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.91304648 -0.00066927 -0.00043821 0.00000029 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.90620825 0.00079372 0.00068826 0.00000055 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.88428158 -0.00000648 0.00000052 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.81463415 -0.00016940 -0.00010306 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.76115792 -0.00030396 -0.00024000 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.66628156 0.00026386 0.00021506 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.66543807 0.00001164 0.00000524 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.65850355 0.00022944 0.00016498 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.61813687 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0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17516659 -0.00000216 -0.00000471 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.27004295 -0.00001298 0.00001736 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27088644 0.00001374 -0.00001981 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27782097 -0.00004004 0.00003570 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.87830518 0.00001170 0.00000788 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.82300512 0.00002313 0.00002320 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.67338010 -0.00019977 -0.00020172 0.00000004 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.60966403 -0.00385672 -0.00385764 0.00001488 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.59892487 0.00006323 0.00007671 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.59208664 -0.00033135 -0.00035558 0.00000012 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.57015997 -0.00002976 -0.00002342 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.50051253 -0.00004028 -0.00001755 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 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0.00027693 -0.00000008 VJTIM 1 Mu1.0014 In2.006 In2.003 0.26359856 -0.00020967 0.00020279 -0.00000004 VJTIM 1 Mu1.0015 In2.006 In2.003 0.27161354 0.00031642 -0.00032512 -0.00000010 VJTIM 1 Mu1.0016 In2.006 In2.003 0.29042194 -0.00048743 0.00053815 -0.00000026 VJTIM 1 Mu1.0017 In2.006 In2.003 0.29532805 -0.00021622 0.00022597 -0.00000005 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.93362013 0.00017692 0.00013115 0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.87832007 0.00004987 0.00003559 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.72869506 -0.00019486 -0.00018158 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.66497899 -0.00716071 -0.00697408 0.00004994 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.65423983 -0.00128002 -0.00121719 0.00000156 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.64740160 -0.00173171 -0.00174575 0.00000302 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.62547492 -0.00004598 -0.00006861 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.55582749 -0.00008943 -0.00016057 0.00000001 VJTIM 1 Mu1.0009 In2.006 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0.00000022 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.36602558 0.00000005 -0.00000054 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.31072552 -0.00001114 -0.00001232 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.16110051 0.00004886 0.00003679 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.09738444 0.00092056 0.00052363 0.00000048 VJTIM 1 Mu1.0005 In2.008 In2.003 -0.08664527 -0.00011087 -0.00005125 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.003 -0.07980705 0.00014227 0.00006195 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.003 -0.05788037 0.00000589 0.00000115 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.003 0.01176706 0.00000007 0.00000003 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.003 0.06524329 0.00001329 -0.00000398 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.003 0.16011964 -0.00004623 0.00003731 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.003 0.16096314 -0.00001284 0.00000635 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.003 0.16789766 -0.00000414 0.00000514 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.003 0.20826434 0.00005271 -0.00005366 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.003 0.20899021 -0.00007054 0.00004649 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.003 0.21700519 0.00008725 -0.00008202 -0.00000001 VJTIM 1 Mu1.0016 In2.008 In2.003 0.23581359 -0.00000554 0.00000361 0.00000000 VJTIM 1 Mu1.0017 In2.008 In2.003 0.24071970 -0.00009643 0.00009032 -0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.003 0.27911439 0.00008626 -0.00003167 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.003 0.28893716 -0.00001669 0.00002196 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.98822848 0.00001372 0.00001106 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.93292842 0.00004520 0.00003303 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.78330341 -0.00036503 -0.00031552 0.00000012 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.71958734 -0.00437548 -0.00413031 0.00001807 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.70884818 0.00023224 0.00020274 0.00000005 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.70200995 -0.00057620 -0.00057869 0.00000033 VJTIM 1 Mu1.0007 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0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.90987692 0.00042333 0.00029929 0.00000013 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.84616085 -0.00287150 -0.00245786 0.00000706 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.83542169 0.00056008 0.00045376 0.00000025 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.82858346 -0.00031178 -0.00029743 0.00000009 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.80665679 -0.00004137 -0.00003441 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.73700935 -0.00002891 -0.00003359 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.68353313 0.00006166 0.00005365 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.006 -0.58865677 0.00000681 0.00006977 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 -0.58781328 -0.00033677 -0.00031111 0.00000010 VJTIM 1 Mu1.0012 In2.008 In2.006 -0.58087875 0.00018043 0.00012270 0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.006 -0.54051207 0.00001556 0.00001295 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.006 -0.53978620 -0.00020416 -0.00019245 0.00000004 VJTIM 1 Mu1.0015 In2.008 In2.006 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0.00005701 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.22900876 -0.00370498 -0.00347664 0.00001288 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.22568556 0.00021654 0.00019298 0.00000004 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.38335274 -0.00001140 -0.00001218 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.32805268 0.00002637 0.00002760 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.17842767 -0.00006585 -0.00004394 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.11471160 -0.00052704 -0.00031112 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.10397243 0.00039988 0.00020648 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.09713421 -0.00027277 -0.00013697 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.07520753 0.00000247 0.00000096 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 -0.00556010 0.00004060 0.00000101 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.04791613 -0.00000145 0.00000105 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14279248 0.00008032 -0.00005830 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14363598 0.00002478 -0.00002023 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15057050 0.00006131 -0.00004185 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19093718 -0.00024684 0.00020226 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19166305 0.00035637 -0.00029742 -0.00000011 VJTIM 1 Mu1.0015 In2.009 In2.003 0.19967803 -0.00011252 0.00009780 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.21848643 -0.00024433 0.00021943 -0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22339254 0.00027669 -0.00024770 -0.00000007 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26178723 0.00004193 -0.00003784 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27161000 -0.00006731 0.00006652 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 -1.00555564 0.00003938 0.00003001 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.95025558 -0.00011097 -0.00008035 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.80063057 0.00077243 0.00061862 0.00000048 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.73691450 0.00165202 0.00152936 0.00000253 VJTIM 1 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0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.50337261 0.00000158 -0.00000235 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.49354984 0.00000898 0.00001107 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.24633592 0.00035002 0.00032381 0.00000011 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.24301272 -0.00032712 -0.00030470 0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.18673750 0.00000820 0.00000560 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.13143745 -0.00002989 -0.00001901 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.98181243 -0.00009052 -0.00008151 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.91809636 0.00041421 0.00032918 0.00000014 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.90735720 -0.00028686 -0.00022188 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.90051897 0.00020622 0.00016654 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.87859229 0.00000325 0.00000367 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.80894486 -0.00002169 -0.00001654 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 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Mu2.0005 In2.001 In1.003 4.21139651 0.15719889 -0.03743055 -0.00588404 VJTIM 2 Mu2.0005 In2.001 In1.004 4.20680445 0.10526886 -0.02509257 -0.00264147 VJTIM 2 Mu2.0007 In2.001 In1.004 4.21815274 -0.13513579 0.03213759 -0.00434294 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16436235 0.12115435 -0.02928820 -0.00354839 VJTIM 2 Mu2.0022 In2.002 In1.005 4.21185585 0.13581808 -0.03245536 -0.00440802 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21281723 -0.13351063 0.03189940 -0.00425891 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.08168889 0.00001157 0.00000587 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.05741326 0.00002008 0.00000801 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.07643981 -0.00013645 0.00006431 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.08342356 0.00017914 -0.00009194 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.14623670 -0.00067607 0.00058680 -0.00000040 VJTIM 2 Mu2.0006 In2.003 In1.009 0.15321107 -0.00065552 0.00058808 -0.00000039 VJTIM 2 Mu2.0007 In2.003 In1.009 0.15758500 -0.00013374 0.00012509 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.22753755 0.00014138 -0.00015615 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26083700 -0.00000481 0.00000529 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.16204545 0.00000355 0.00000568 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.13776982 -0.00002322 -0.00001618 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.00391675 -0.00009783 -0.00000254 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.00306700 0.00012591 -0.00000255 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.06588014 -0.00032070 0.00013816 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.07285451 -0.00061069 0.00028110 -0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.010 0.07722844 -0.00021176 0.00011225 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.010 0.14718099 -0.00022310 0.00021220 -0.00000005 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18048044 -0.00001707 0.00001410 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23978148 -0.00000238 -0.00000540 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.16996949 -0.00001488 -0.00001428 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.14569386 0.00000575 0.00000155 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.01184079 -0.00003020 -0.00000210 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.00485704 0.00003980 0.00000111 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.05795610 -0.00107034 0.00038468 -0.00000041 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06493047 0.00021486 -0.00010021 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.011 0.06930440 0.00009490 -0.00005112 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.13925695 0.00010179 -0.00015769 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.011 0.17255640 0.00000356 -0.00000606 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.011 0.23185744 -0.00006756 0.00007541 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.24381428 -0.00001202 -0.00001358 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.21953865 -0.00001623 -0.00000826 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.08568558 0.00002231 0.00000903 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.07870183 -0.00001610 -0.00000354 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 -0.01588869 -0.00050366 -0.00004092 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.012 -0.00891432 -0.00066566 -0.00003457 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.012 -0.00454039 -0.00002151 0.00000060 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.06541216 -0.00014651 0.00006252 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.09871161 -0.00000987 0.00000404 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.15801265 -0.00005104 0.00003795 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24158877 0.00019355 -0.00017452 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24315400 0.00010182 -0.00009357 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.24857658 -0.00008157 0.00007579 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29045649 0.00028832 -0.00028555 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29077064 0.00003770 -0.00003539 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29741777 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In2.003 In1.013 0.23923795 0.00007235 -0.00006906 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28111785 -0.00015434 0.00014265 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28143201 -0.00011049 0.00010939 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28807914 0.00028425 -0.00027825 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.28530990 -0.00001706 -0.00002071 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.26103427 -0.00003922 -0.00005693 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.12718120 -0.00012339 -0.00008251 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.12019745 0.00000397 -0.00000321 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.05738431 -0.00177514 -0.00059246 0.00000105 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.05040994 0.00106999 0.00032825 0.00000035 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.04603601 0.00020283 0.00004579 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.014 0.02391654 -0.00013984 0.00002434 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.014 0.05721599 0.00002998 -0.00001115 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.014 0.11651703 0.00007768 -0.00005006 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.20009315 0.00023859 -0.00021223 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.20165838 -0.00009630 0.00008810 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.20708096 0.00005196 -0.00006006 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.014 0.24896087 0.00033939 -0.00031103 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.014 0.24927502 -0.00022820 0.00021451 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25592215 0.00010612 -0.00009724 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27107415 0.00016779 -0.00019428 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28167854 0.00020344 -0.00020375 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.29964471 0.00000437 0.00000517 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.27536908 0.00000577 0.00001345 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.14151601 0.00009236 0.00006793 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.13453226 -0.00004868 -0.00003253 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.07171912 0.00054207 0.00025069 0.00000014 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.06474475 -0.00070266 -0.00024769 0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.06037082 -0.00014324 -0.00004059 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.00958173 0.00002142 -0.00000136 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04288118 0.00001085 -0.00000298 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10218222 -0.00004814 0.00002390 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18575834 0.00007030 -0.00005601 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.18732357 0.00011037 -0.00009745 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19274615 -0.00010888 0.00009609 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23462606 0.00030038 -0.00027955 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23494021 0.00009701 -0.00009355 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24158734 -0.00046281 0.00042704 -0.00000020 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25673934 -0.00016651 0.00016859 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.26734373 -0.00000743 0.00000180 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.33117009 0.00000133 0.00000081 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.30689446 -0.00001234 -0.00000701 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.17304139 -0.00010048 -0.00009879 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.16605764 0.00018458 0.00017272 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.10324450 -0.00039409 -0.00024863 0.00000010 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.09627013 -0.00158219 -0.00091851 0.00000145 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.09189620 -0.00016409 -0.00007077 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.02194365 -0.00020196 -0.00002955 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.01135580 -0.00002931 0.00000179 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.07065684 0.00001249 -0.00001194 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.15423296 -0.00003778 0.00003053 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.15579819 0.00003814 -0.00002851 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.16122078 -0.00001909 0.00002246 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20310068 -0.00027082 0.00023895 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20341483 0.00010842 -0.00009398 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.21006196 0.00028709 -0.00027196 -0.00000008 VJTIM 2 Mu2.0017 In2.003 In1.016 0.22521396 -0.00030515 0.00028082 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.23581836 0.00014479 -0.00014288 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27300161 0.00031083 -0.00029995 -0.00000009 VJTIM 2 Mu2.0020 In2.003 In1.016 0.28478798 -0.00029956 0.00031225 -0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.34332807 -0.00001459 -0.00001559 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.31905244 -0.00001907 -0.00001021 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.18519937 -0.00016017 -0.00015080 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.17821562 0.00013124 0.00012452 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.11540248 -0.00152396 -0.00098430 0.00000150 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.10842811 -0.00035977 -0.00024615 0.00000009 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.10405418 0.00001926 0.00001128 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.03410163 -0.00019292 -0.00004247 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 -0.00080218 -0.00004216 -0.00000021 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.05849886 -0.00006544 0.00002166 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14207498 0.00007806 -0.00006187 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14364021 0.00001015 -0.00000367 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.14906280 0.00004968 -0.00003451 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19094270 0.00007231 -0.00003887 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19125685 0.00004712 -0.00004693 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.19790398 0.00019840 -0.00018638 -0.00000004 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21305598 -0.00001394 0.00002006 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22366038 0.00021886 -0.00019766 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26084363 0.00017557 -0.00022400 -0.00000004 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27263000 -0.00024144 0.00025627 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.12668334 0.00000600 0.00000533 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.10240771 0.00001957 0.00000999 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.03144536 -0.00013346 0.00002529 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.03842911 0.00018155 -0.00004322 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.10124225 -0.00036891 0.00023191 -0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.007 0.10821662 -0.00030048 0.00019009 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.007 0.11259055 -0.00000351 -0.00000847 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.18254310 0.00021338 -0.00028495 -0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21584255 -0.00000568 0.00000461 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27514359 -0.00001055 0.00002607 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.15035250 -0.00000650 -0.00000207 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.12607687 0.00004539 -0.00001906 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.00777620 0.00000812 0.00000005 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.01475995 -0.00002675 0.00000327 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.07757309 -0.00022981 0.00013872 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 0.08454746 0.00029136 -0.00013777 -0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.008 0.08892139 0.00025368 0.00005720 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.008 0.15887394 0.00040354 0.00063177 0.00000025 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19217339 0.00002040 -0.00001282 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25147443 -0.00009281 0.00009704 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.70389179 -0.00001265 -0.00000664 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.67961616 -0.00007405 -0.00008910 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.54576309 0.00071869 0.00076130 0.00000055 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.53877934 -0.00098223 -0.00107951 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.47596620 0.00241305 0.00273019 0.00000659 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.46899183 0.00271855 0.00309753 0.00000842 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.46461790 0.00015782 0.00018930 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39466535 -0.00046418 -0.00064123 0.00000030 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36136590 0.00001750 0.00001911 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.30206486 -0.00003099 -0.00004867 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21848874 0.00000010 -0.00002604 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21692351 -0.00001361 -0.00001029 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.21150092 -0.00001892 0.00000914 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16962102 0.00018749 0.00019840 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16930687 -0.00006434 -0.00007207 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.16265974 -0.00034678 -0.00032328 0.00000011 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14750774 -0.00000759 -0.00001316 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13690334 0.00001471 0.00002244 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09972009 0.00006383 0.00004992 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08793372 -0.00003488 -0.00001502 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.11132009 0.00000080 0.00000133 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15881360 0.00041661 -0.00036828 -0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.009 0.16026042 0.00052442 -0.00045908 -0.00000024 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20769425 0.00013826 -0.00012320 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.78424835 -0.00002530 -0.00001209 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.75997272 0.00007704 0.00004426 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.62611965 0.00036981 0.00036849 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.61913590 -0.00079288 -0.00080238 0.00000064 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.55632276 0.00127998 0.00138139 0.00000177 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54934839 0.00281524 0.00308961 0.00000870 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.54497446 0.00079720 0.00084700 0.00000068 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47502191 0.00096310 0.00089890 0.00000087 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44172246 0.00003709 0.00005339 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38242142 -0.00000932 -0.00003663 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29884530 0.00003210 0.00001074 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29728007 0.00002398 0.00000061 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29185749 -0.00002752 -0.00001727 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24997758 0.00008975 0.00007413 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24966343 -0.00007784 -0.00008406 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24301630 -0.00019006 -0.00021515 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22786430 0.00019079 0.00018186 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21725990 -0.00015289 -0.00014254 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.18007665 -0.00059354 -0.00053387 0.00000032 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16829028 0.00028237 0.00026708 0.00000008 VJTIM 2 Mu2.0021 In2.004 In1.010 0.03096353 0.00008730 -0.00001715 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.07845704 0.00010784 -0.00005283 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.07990386 -0.00034949 0.00014101 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.010 0.12733769 -0.00098820 0.00072105 -0.00000071 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.79217239 0.00002073 0.00000420 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.76789676 -0.00001756 0.00008705 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.63404369 0.00073988 0.00072617 0.00000054 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.62705994 0.00017631 0.00018992 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.56424680 0.00390627 0.00421577 0.00001647 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55727243 -0.00130540 -0.00144135 0.00000188 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.55289850 -0.00037897 -0.00015746 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.48294595 -0.00049020 0.00044172 -0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44964650 -0.00004642 -0.00005982 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.39034546 0.00024427 0.00029741 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30676934 0.00003671 0.00000026 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30520411 -0.00003833 -0.00003691 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29978152 -0.00003948 -0.00005334 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25790162 -0.00009047 -0.00008609 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25758747 0.00008086 0.00001787 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.25094034 0.00004943 0.00009396 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23578834 -0.00007879 -0.00008505 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22518394 -0.00017828 -0.00020158 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18800069 0.00020479 0.00025687 0.00000005 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17621431 0.00067438 0.00054676 0.00000037 VJTIM 2 Mu2.0021 In2.004 In1.011 0.02303949 -0.00025621 0.00003820 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.011 0.07053300 -0.00088543 0.00032655 -0.00000029 VJTIM 2 Mu2.0023 In2.004 In1.011 0.07197983 0.00032276 -0.00014076 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.011 0.11941365 0.00322698 -0.00221825 -0.00000716 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.86601718 -0.00000901 -0.00000040 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.84174155 0.00004036 0.00001085 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.70788848 0.00034237 0.00031546 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.70090473 -0.00051713 -0.00049405 0.00000026 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.63809159 0.00236382 0.00221035 0.00000522 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.63111723 0.00273380 0.00271615 0.00000743 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.62674330 0.00047236 0.00036954 0.00000017 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.55679074 0.00049213 0.00043990 0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52349129 -0.00001317 -0.00001094 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46419025 0.00012713 0.00012799 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.38061413 0.00005151 0.00003320 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37904890 0.00001426 -0.00001054 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37362632 -0.00005027 -0.00006346 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.33174641 -0.00038581 -0.00041056 0.00000016 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.33143226 -0.00005041 -0.00005105 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32478513 0.00031520 0.00035626 0.00000011 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30963313 0.00013198 0.00018312 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29902874 -0.00017774 -0.00023663 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.26184548 -0.00078489 -0.00084123 0.00000066 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.25005911 0.00074277 0.00079258 0.00000059 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05080530 0.00003753 0.00001045 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00331180 -0.00070001 -0.00001378 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00186497 -0.00079356 -0.00000875 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04556886 0.00001471 -0.00000483 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.87535582 0.00009480 0.00009182 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.85108019 0.00006458 -0.00010710 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.71722711 -0.00014236 -0.00011929 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.71024337 -0.00037965 -0.00036507 0.00000014 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64743022 -0.00112026 -0.00101137 0.00000113 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.64045586 -0.00056705 -0.00061546 0.00000035 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.63608193 -0.00071617 -0.00104783 0.00000075 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.56612937 0.00102719 0.00018761 0.00000019 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53282993 0.00005848 0.00007710 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47352888 -0.00032712 -0.00039925 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38995276 -0.00001288 -0.00001252 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38838754 -0.00003181 0.00001732 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38296495 0.00001414 0.00000571 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.34108505 -0.00001539 0.00000425 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.34077089 0.00003104 0.00012369 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33412376 -0.00031632 -0.00040754 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31897176 -0.00004257 0.00002610 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30836737 0.00002037 0.00004058 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27118411 0.00029691 0.00021098 0.00000006 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25939774 -0.00029926 -0.00033980 0.00000010 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06014393 0.00034171 0.00009817 0.00000003 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.01265043 0.00061641 0.00004222 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.01120360 0.00221700 0.00014248 0.00000032 VJTIM 2 Mu2.0024 In2.004 In1.013 0.03623023 -0.00232325 0.00052122 -0.00000121 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.90751280 0.00005140 0.00004931 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.88323717 0.00014359 0.00007404 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.74938410 0.00177821 0.00152490 0.00000271 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.74240035 0.00044920 0.00041300 0.00000019 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.67958721 0.00714679 0.00679356 0.00004855 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.67261285 -0.00413944 -0.00412308 0.00001707 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.66823892 -0.00045824 -0.00045000 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.59828636 0.00050719 0.00039387 0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56498691 -0.00000724 0.00000456 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50568587 -0.00026622 -0.00025598 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.42210975 0.00008636 0.00002420 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.42054452 -0.00009497 0.00000070 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41512194 -0.00019498 -0.00023512 0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37324203 -0.00053819 -0.00052484 0.00000028 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.37292788 0.00040016 0.00047113 0.00000019 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36628075 -0.00004298 -0.00008278 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.35112875 -0.00044044 -0.00026796 0.00000012 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.34052436 -0.00038373 -0.00040994 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30334110 -0.00044576 -0.00058064 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.29155473 0.00004622 0.00012978 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09230092 0.00000109 -0.00004434 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04480742 -0.00069357 -0.00018308 0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04336059 0.00273299 0.00066575 0.00000182 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00407324 -0.00142013 0.00003517 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.92184761 -0.00003554 -0.00002602 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.89757198 -0.00004048 -0.00006669 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.76371891 -0.00069350 -0.00062325 0.00000043 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.75673516 -0.00035433 -0.00027583 0.00000010 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.69392202 -0.00227287 -0.00231817 0.00000527 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.68694765 0.00270448 0.00247193 0.00000669 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.68257373 0.00048097 0.00041940 0.00000020 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.61262117 -0.00013104 -0.00015314 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57932172 -0.00005271 -0.00005938 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.52002068 0.00015412 0.00016279 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43644456 0.00006914 0.00007698 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43487933 0.00006225 0.00000799 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42945675 -0.00004350 -0.00003126 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38757684 -0.00053802 -0.00055657 0.00000030 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38726269 -0.00013228 -0.00012699 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.38061556 0.00099540 0.00100854 0.00000100 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36546356 0.00034343 0.00029071 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35485917 0.00004701 0.00004319 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31767591 -0.00035172 -0.00050494 0.00000018 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30588954 0.00054834 0.00062506 0.00000034 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.10663573 -0.00001444 0.00000852 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.05914223 -0.00080896 -0.00029890 0.00000024 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.05769540 -0.00236885 -0.00077927 0.00000185 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01026157 -0.00092556 -0.00005499 0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.95337299 -0.00002966 -0.00000862 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.92909736 0.00000043 -0.00006323 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.79524429 0.00044076 0.00043842 0.00000019 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.78826054 -0.00155600 -0.00144406 0.00000225 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.72544740 0.00223469 0.00213761 0.00000478 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.71847303 0.00705908 0.00691256 0.00004880 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.71409910 0.00093255 0.00078182 0.00000073 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.64414655 0.00073343 0.00052645 0.00000039 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.61084710 0.00008826 0.00011140 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.55154606 -0.00005183 -0.00009117 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46796994 -0.00003408 -0.00003940 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46640471 0.00006322 0.00002563 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.46098213 0.00010621 0.00013659 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41910222 0.00090889 0.00095742 0.00000087 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.41878807 -0.00037005 -0.00032278 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.41214094 -0.00106376 -0.00119681 0.00000127 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39698894 0.00049665 0.00051792 0.00000026 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38638455 -0.00016513 -0.00022803 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34920129 -0.00053525 -0.00082011 0.00000044 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33741492 0.00082379 0.00094403 0.00000078 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13816111 -0.00004365 -0.00001646 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09066760 0.00120334 0.00061191 0.00000074 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.08922078 0.00016504 0.00016097 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04178695 -0.00205542 -0.00048444 0.00000100 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.96553097 0.00001559 0.00001184 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.94125534 0.00009629 0.00014022 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.80740227 0.00160446 0.00137405 0.00000220 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.80041852 -0.00075758 -0.00069923 0.00000053 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.73760538 0.00683182 0.00634907 0.00004338 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.73063101 0.00190102 0.00186090 0.00000354 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.72625708 0.00030792 0.00030290 0.00000009 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.65630453 0.00081016 0.00088230 0.00000071 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.62300508 0.00005814 0.00005328 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.56370404 0.00018726 0.00016163 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.48012792 0.00008223 0.00000368 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47856269 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In2.005 In1.007 -0.19794190 0.00000845 0.00000522 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.17366627 0.00002592 0.00002049 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.03981319 0.00009359 0.00002260 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.03282945 -0.00012476 -0.00002500 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.02998369 -0.00018685 0.00002392 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.03695806 -0.00042022 0.00009034 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.04133199 0.00004304 -0.00001547 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.11128454 0.00028803 -0.00024655 -0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14458399 -0.00000009 -0.00000011 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20388503 -0.00000164 0.00000095 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28746115 -0.00005410 0.00005960 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28902638 -0.00002065 0.00002397 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29444897 0.00002251 -0.00002408 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.22161106 0.00003196 -0.00000165 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.19733543 0.00004969 -0.00002075 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.06348235 -0.00005075 -0.00001512 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.05649861 -0.00000510 0.00000082 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.00631453 -0.00010039 0.00000219 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.01328890 0.00000371 -0.00000595 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.01766283 -0.00017215 0.00000415 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.08761538 0.00050688 0.00039445 0.00000020 VJTIM 2 Mu2.0009 In2.005 In1.008 0.12091483 -0.00001007 0.00002158 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.18021587 0.00001147 -0.00001061 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.26379199 -0.00000120 0.00000942 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.26535722 0.00005480 -0.00005588 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.008 0.27077981 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In2.005 In1.009 -0.28275948 0.00004532 0.00004029 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.24087958 -0.00001139 -0.00000576 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.24056543 0.00003038 0.00005489 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.23391830 0.00008899 0.00011627 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21876630 0.00011544 0.00012039 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20816190 -0.00010952 -0.00010287 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.17097865 0.00002555 0.00005952 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15919227 -0.00006851 -0.00005694 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.04006154 -0.00000050 0.00000064 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.08755504 -0.00018608 0.00008826 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.009 0.08900187 -0.00024164 0.00011488 -0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.009 0.13643570 -0.00001636 0.00000868 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.85550691 0.00003295 0.00002809 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.83123128 0.00004525 0.00001300 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.69737821 -0.00027669 -0.00021878 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.69039446 0.00051526 0.00048458 0.00000025 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.62758132 0.00065035 0.00058966 0.00000038 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.62060695 0.00214804 0.00213285 0.00000458 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.61623302 -0.00015530 -0.00020309 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.54628047 0.00099591 0.00084382 0.00000084 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.51298102 -0.00001353 -0.00001622 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45367998 0.00000790 0.00001038 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.37010386 -0.00002056 0.00000417 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.36853863 0.00001672 0.00004860 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36311604 0.00008783 0.00010250 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32123614 0.00000908 0.00001725 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.32092199 0.00005885 0.00008682 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31427486 0.00002834 0.00004585 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.29912286 -0.00010657 -0.00013496 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.28851846 0.00001651 0.00001397 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25133521 0.00006466 0.00004849 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.23954883 -0.00005355 -0.00006274 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.04029503 -0.00001476 -0.00000399 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.00719848 -0.00038230 0.00001627 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.010 0.00864531 -0.00005156 0.00000242 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.05607914 0.00015623 -0.00005075 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.86343095 -0.00003174 0.00000560 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.83915532 0.00000920 0.00010033 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.70530224 -0.00025185 -0.00027160 0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.69831850 -0.00026071 -0.00031415 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.63550536 0.00269168 0.00251158 0.00000676 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.62853099 -0.00135440 -0.00139263 0.00000189 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.62415706 0.00039996 0.00033617 0.00000013 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.55420451 -0.00038632 0.00069012 -0.00000027 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.52090506 0.00003855 0.00005771 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.46160401 -0.00003137 -0.00004176 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.37802789 -0.00001573 -0.00000427 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.37646267 0.00000537 -0.00000120 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.37104008 -0.00005179 -0.00004834 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.32916018 0.00000113 0.00001891 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.32884603 -0.00008305 -0.00010236 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32219889 0.00011088 0.00011695 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30704690 0.00002391 0.00004511 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29644250 0.00017064 0.00017883 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.25925925 -0.00007583 0.00011485 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24747287 -0.00009327 -0.00010587 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.04821906 0.00013369 0.00003676 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 -0.00072556 0.00087178 0.00000392 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.011 0.00072127 -0.00019644 0.00000072 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.04815510 -0.00049369 0.00013625 -0.00000007 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.93727574 -0.00000246 -0.00002035 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.91300011 0.00001740 -0.00000753 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.77914704 0.00006074 0.00002963 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.77216329 0.00000565 0.00003355 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.70935015 0.00125881 0.00124567 0.00000157 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.70237578 0.00156402 0.00143887 0.00000225 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.69800185 0.00011760 0.00022841 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.62804930 0.00046626 0.00036394 0.00000017 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.59474985 -0.00001447 -0.00001679 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.53544881 -0.00000571 -0.00000665 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.45187269 -0.00009685 -0.00007217 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.45030746 0.00001945 0.00004106 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.44488487 0.00017069 0.00017935 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.40300497 0.00006869 0.00008264 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.40269082 0.00003537 0.00005273 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.39604369 -0.00002541 -0.00002509 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.38089169 -0.00015366 -0.00019322 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.37028729 0.00018230 0.00021322 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.33310404 0.00000876 0.00002993 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.32131766 -0.00003562 -0.00004629 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.12206386 -0.00001148 -0.00000706 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.07457035 0.00000180 0.00000721 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.07312352 0.00004551 0.00002355 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.02568970 0.00001662 0.00000249 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.94661437 -0.00002010 -0.00008809 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.92233874 0.00011669 -0.00005274 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.78848567 0.00044084 0.00029932 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.78150192 0.00062717 0.00051762 0.00000032 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.71868878 -0.00061731 -0.00062184 0.00000038 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.71171441 0.00108993 0.00114691 0.00000125 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.70734048 0.00051832 0.00075071 0.00000039 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.63738793 0.00138573 0.00040661 0.00000056 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60408848 -0.00007780 -0.00008261 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54478744 0.00004937 0.00005554 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46121132 -0.00001065 -0.00001510 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.45964609 -0.00001802 -0.00002884 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45422351 0.00007789 0.00009117 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41234360 0.00002705 0.00000874 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41202945 0.00007707 0.00009427 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40538232 -0.00004954 -0.00005563 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39023032 0.00030459 0.00045805 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.013 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2 Mu2.0007 In2.005 In1.014 -0.73949747 -0.00024735 -0.00025130 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.66954492 0.00046521 0.00032971 0.00000015 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63624547 -0.00002433 -0.00001680 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57694443 0.00003040 0.00003116 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49336831 -0.00006338 -0.00003462 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49180308 -0.00005855 -0.00010366 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48638049 0.00011759 0.00012482 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44450059 0.00006084 0.00004919 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44418644 -0.00004561 -0.00005233 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43753931 0.00000452 0.00000758 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42238731 -0.00002792 0.00023652 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41178291 0.00000587 0.00001492 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37459966 0.00031551 0.00021975 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36281328 -0.00003094 -0.00004217 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.16355948 -0.00020476 -0.00020355 0.00000004 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.11606597 -0.00021758 -0.00014399 0.00000003 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.11461914 -0.00031816 -0.00018499 0.00000006 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.06718532 0.00016057 0.00005985 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.99310617 -0.00003640 -0.00004524 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.96883054 -0.00005685 -0.00007274 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.83497747 0.00035863 0.00029593 0.00000011 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.82799372 0.00034456 0.00029448 0.00000010 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.76518058 -0.00186193 -0.00173843 0.00000324 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.75820621 0.00200804 0.00164997 0.00000331 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.75383228 0.00011298 0.00015237 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.68387973 -0.00015077 -0.00017379 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.65058028 -0.00000813 -0.00000919 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59127924 -0.00001685 -0.00001894 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.50770312 -0.00011466 -0.00009553 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.50613789 0.00004141 0.00007257 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.50071530 0.00018270 0.00016688 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.45883540 0.00004660 0.00007589 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.45852125 0.00002226 0.00002999 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.45187412 -0.00004000 -0.00002066 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.43672212 -0.00010451 -0.00019659 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.42611772 0.00006330 0.00006993 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.38893447 0.00017392 0.00011411 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.37714809 -0.00009970 -0.00011973 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.17789429 0.00007092 0.00007238 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.13040078 -0.00006304 -0.00003411 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.12895395 0.00019299 0.00014022 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.08152013 0.00010253 0.00004424 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.016 -1.02463155 -0.00000787 -0.00002920 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -1.00035592 -0.00002497 -0.00007421 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.86650285 0.00006684 0.00003306 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.85951910 0.00049691 0.00046020 0.00000023 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.79670596 0.00159558 0.00152106 0.00000243 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.78973159 0.00530317 0.00481471 0.00002553 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.78535766 0.00011507 0.00020023 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.71540511 0.00082415 0.00053846 0.00000044 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.68210566 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In2.005 In1.016 -0.16192616 -0.00049023 -0.00040909 0.00000020 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.16047933 -0.00020191 -0.00017135 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.11304551 0.00019788 0.00011220 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.03678953 0.00003949 0.00005222 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -1.01251390 0.00007819 0.00011190 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.87866083 -0.00054101 -0.00043895 0.00000024 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.87167708 -0.00016179 -0.00013087 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.80886394 0.00505918 0.00440754 0.00002230 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.80188957 0.00128941 0.00116431 0.00000150 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.79751564 -0.00003406 -0.00001334 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.72756309 0.00077412 0.00078925 0.00000061 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69426364 0.00001004 0.00000365 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63496260 -0.00001185 -0.00001122 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.55138648 -0.00000063 0.00003594 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54982125 0.00001220 0.00002496 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54439866 0.00005742 0.00006436 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50251876 0.00000471 -0.00000146 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.50220461 0.00006305 0.00012679 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49555748 0.00008541 0.00009718 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.48040548 0.00001778 -0.00003087 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46980108 0.00015409 0.00016507 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.43261783 -0.00034769 0.00000315 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.42083145 -0.00003417 -0.00004676 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.22157765 0.00004561 0.00004070 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.17408414 0.00028340 0.00025739 0.00000007 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.17263731 -0.00018266 -0.00014845 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.12520349 -0.00031760 -0.00019740 0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.25325686 0.00002121 0.00002571 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.22898123 -0.00000948 -0.00001034 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.09512815 0.00004023 0.00001727 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.08814441 -0.00004895 -0.00001859 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.02533126 -0.00094668 -0.00014467 0.00000014 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.01835690 -0.00089857 -0.00009669 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.01398297 -0.00029510 -0.00002919 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 0.05596959 0.00013474 -0.00007084 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.08926904 -0.00001169 -0.00000008 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.14857008 -0.00007799 0.00004945 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23214620 0.00021645 -0.00017278 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23371142 0.00009245 -0.00006515 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.23913401 -0.00014233 0.00013700 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28101391 0.00038459 -0.00039772 -0.00000015 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28132807 -0.00002191 0.00003580 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28797520 -0.00046142 0.00051104 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.27692602 0.00002624 -0.00002356 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.25265039 0.00002102 -0.00001837 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.11879731 0.00012706 0.00010091 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.11181357 0.00010869 0.00008933 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.04900042 -0.00048807 -0.00013424 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.04202606 -0.00002994 0.00002744 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.03765213 -0.00024709 0.00005236 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.03230043 0.00031600 0.00012895 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06559988 0.00000335 0.00000922 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12490092 0.00001655 -0.00001132 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.20847704 0.00015143 -0.00012096 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21004226 0.00009500 -0.00006781 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21546485 -0.00006334 0.00004836 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.25734475 0.00023318 -0.00021358 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.25765891 0.00004751 -0.00004757 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26430604 -0.00017292 0.00013972 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.27945804 -0.00019995 0.00016378 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29006243 0.00016429 -0.00026561 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.83046531 -0.00008641 -0.00007752 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.80618968 -0.00000018 -0.00000948 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.67233660 -0.00052244 -0.00048599 0.00000025 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.66535286 0.00074374 0.00071880 0.00000053 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.60253971 0.00368699 0.00383733 0.00001415 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.59556535 0.00396560 0.00421447 0.00001671 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.59119142 0.00080228 0.00089603 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.52123887 -0.00029690 -0.00040974 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48793942 -0.00001597 -0.00001002 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42863837 0.00016318 0.00020025 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34506225 -0.00005502 -0.00010629 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.34349703 0.00009202 0.00006765 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.33807444 0.00022879 0.00025491 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29619454 -0.00026738 -0.00042304 0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.29588038 0.00006886 0.00009433 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.28923325 0.00044661 0.00062302 0.00000028 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.27408125 0.00037329 0.00043764 0.00000016 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26347686 -0.00033816 -0.00039218 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.22629360 -0.00110150 -0.00113724 0.00000125 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21450723 0.00114071 0.00116955 0.00000133 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.01525342 0.00005040 0.00000469 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.03224008 -0.00075178 0.00013953 -0.00000010 VJTIM 2 Mu2.0023 In2.006 In1.009 0.03368691 -0.00088495 0.00017182 -0.00000015 VJTIM 2 Mu2.0024 In2.006 In1.009 0.08112074 -0.00016189 0.00006466 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.91082187 0.00003359 0.00001282 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.88654624 0.00004784 0.00003051 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.75269316 0.00002177 0.00001565 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.74570942 0.00071680 0.00066336 0.00000048 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.68289627 0.00051845 0.00058208 0.00000030 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.67592191 0.00193910 0.00199521 0.00000387 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.67154798 -0.00027331 -0.00011581 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.60159543 0.00078401 0.00066903 0.00000052 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56829598 0.00001978 0.00002590 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50899493 0.00005665 0.00008105 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42541881 -0.00012715 -0.00012188 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42385359 0.00000287 0.00002145 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41843100 0.00021666 0.00025397 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37655110 -0.00014061 -0.00017655 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37623695 0.00002524 0.00003790 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36958981 0.00019457 0.00029963 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35443782 0.00008299 0.00007753 0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34383342 -0.00013749 -0.00013238 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30665016 -0.00028252 -0.00035830 0.00000010 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29486379 0.00020160 0.00022921 0.00000005 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.09560998 -0.00018352 -0.00008743 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.04811648 0.00019125 0.00005087 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.04666965 0.00012654 0.00003068 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.010 0.00076418 0.00076726 -0.00000365 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.91874591 -0.00004432 0.00001912 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.89447028 0.00001559 0.00006585 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.76061720 -0.00124698 -0.00110622 0.00000138 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.75363345 -0.00097412 -0.00087643 0.00000085 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.69082031 0.00438277 0.00426980 0.00001871 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.68384595 -0.00031726 -0.00043834 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.67947202 0.00074607 0.00030894 0.00000023 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.60951946 -0.00035679 0.00042388 -0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.57622001 -0.00002305 -0.00000321 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51691897 -0.00003104 -0.00004275 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43334285 -0.00002186 -0.00005809 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43177762 0.00005971 0.00006726 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42635504 -0.00005984 -0.00007115 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38447514 0.00001085 -0.00007837 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38416098 0.00006412 0.00010725 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37751385 0.00020869 0.00019738 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36236185 0.00004616 0.00005303 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35175746 -0.00014023 -0.00021802 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31457420 -0.00034541 -0.00021566 0.00000007 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30278783 0.00068524 0.00080254 0.00000055 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.10353402 0.00058660 0.00029872 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.05604052 -0.00113885 -0.00035070 0.00000040 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.05459369 -0.00090518 -0.00026290 0.00000024 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.00715986 -0.00262927 -0.00011521 0.00000030 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.99259070 -0.00001315 -0.00001342 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.96831507 0.00001113 -0.00000749 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.83446199 -0.00051039 -0.00039225 0.00000020 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.82747825 0.00072971 0.00059296 0.00000043 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.76466511 0.00086901 0.00063838 0.00000055 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.75769074 0.00103220 0.00088358 0.00000091 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.75331681 0.00005350 -0.00000800 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.68336426 0.00035279 0.00027800 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.65006481 0.00000442 0.00001314 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.59076377 -0.00005445 -0.00004899 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50718765 0.00016864 0.00012906 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50562242 0.00011524 0.00010071 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.50019983 -0.00003556 -0.00000632 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45831993 0.00030244 0.00030247 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45800578 0.00004864 0.00005001 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.45135865 -0.00021376 -0.00022502 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43620665 -0.00021887 -0.00024903 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42560225 0.00016844 0.00020636 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38841900 0.00019541 0.00025579 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37663262 -0.00028822 -0.00035102 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.17737881 -0.00003300 -0.00002173 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.12988531 0.00031156 0.00023486 0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.12843848 0.00037345 0.00028026 0.00000010 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08100465 -0.00002898 -0.00001167 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -1.00192933 0.00006113 -0.00002012 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.97765370 0.00008551 -0.00001449 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.84380063 -0.00030831 -0.00023205 0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.83681688 0.00033504 0.00031897 0.00000011 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.77400374 -0.00012437 0.00003337 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.76702937 0.00026218 0.00023202 0.00000006 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.76265544 -0.00016040 0.00001169 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.69270289 0.00095103 0.00026183 0.00000025 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65940344 0.00010106 0.00008397 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.60010240 0.00014980 0.00017845 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51652628 -0.00002885 -0.00000444 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51496105 -0.00013632 -0.00019593 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50953846 0.00026008 0.00030085 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46765856 0.00014107 0.00017290 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46734441 -0.00015956 -0.00025426 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.46069728 0.00014924 0.00021864 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44554528 0.00013368 0.00031254 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43494088 0.00013778 0.00022539 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39775763 -0.00043816 -0.00073651 0.00000032 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38597125 -0.00057029 -0.00066766 0.00000038 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.18671745 0.00073036 0.00059194 0.00000043 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.13922394 0.00087905 0.00060268 0.00000053 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.13777711 -0.00149818 -0.00106966 0.00000160 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.09034328 0.00183223 0.00095871 0.00000176 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.03408632 0.00022740 0.00014056 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -1.00981069 0.00006218 0.00002969 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.87595761 -0.00285065 -0.00218740 0.00000624 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.86897387 -0.00108151 -0.00092240 0.00000100 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.80616073 0.00623346 0.00535769 0.00003340 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.79918636 -0.00469286 -0.00420408 0.00001973 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.79481243 -0.00166728 -0.00137578 0.00000229 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.72485988 0.00038283 0.00023667 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.69156043 0.00026553 0.00023292 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63225938 0.00021622 0.00021555 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54868326 -0.00001446 -0.00005132 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54711804 -0.00016562 -0.00023011 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.54169545 0.00030357 0.00032454 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49981555 0.00065053 0.00058311 0.00000038 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49950140 -0.00050202 -0.00057076 0.00000029 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49285426 0.00022559 0.00024925 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47770227 -0.00072074 -0.00058177 0.00000042 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46709787 -0.00044748 -0.00048452 0.00000022 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42991462 -0.00005485 -0.00015797 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41812824 -0.00000936 -0.00001798 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.21887443 0.00206561 0.00177460 0.00000367 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17138093 0.00129580 0.00108576 0.00000141 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.16993410 -0.00254816 -0.00208363 0.00000531 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12250027 0.00099786 0.00066786 0.00000067 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.04842113 -0.00011479 -0.00009639 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.02414550 -0.00000781 -0.00002802 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.89029242 0.00121332 0.00095901 0.00000116 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.88330868 0.00058048 0.00045243 0.00000026 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.82049554 -0.00219778 -0.00202017 0.00000444 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.81352117 0.00251590 0.00208498 0.00000525 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.80914724 0.00093685 0.00077794 0.00000073 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.73919469 -0.00010349 -0.00010207 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70589524 -0.00001995 -0.00000790 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64659419 -0.00001882 -0.00001503 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.56301807 0.00035967 0.00036287 0.00000013 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.56145285 0.00010601 0.00013551 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55603026 -0.00048089 -0.00046498 0.00000022 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51415036 0.00022480 0.00021090 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.51383621 0.00014146 0.00013173 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50718907 -0.00065527 -0.00061919 0.00000041 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.49203708 0.00041855 0.00035087 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.48143268 0.00014890 0.00018457 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44424943 -0.00031283 -0.00047233 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.43246305 0.00037234 0.00045054 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23320924 -0.00070358 -0.00061483 0.00000043 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.18571574 0.00056195 0.00054458 0.00000031 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.18426891 0.00155554 0.00138383 0.00000215 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.13683508 0.00074254 0.00051784 0.00000038 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.07994651 -0.00005780 -0.00006439 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.05567088 -0.00000400 -0.00004083 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.92181780 -0.00019463 -0.00015967 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.91483406 0.00196478 0.00159550 0.00000313 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.85202091 0.00064002 0.00057512 0.00000037 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.84504655 0.00512767 0.00456338 0.00002340 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.84067262 0.00039491 0.00036570 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.77072007 0.00056148 0.00035146 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73742062 -0.00003118 -0.00002657 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67811957 0.00008079 0.00010555 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.59454345 -0.00050063 -0.00050606 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.59297823 0.00000243 0.00002368 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58755564 0.00057206 0.00062264 0.00000036 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.54567574 -0.00090150 -0.00098403 0.00000089 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54536159 0.00020719 0.00018386 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53871445 0.00088715 0.00108458 0.00000096 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.52356246 0.00031125 0.00025163 0.00000008 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.51295806 0.00010692 0.00011615 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.47577480 0.00019587 0.00002628 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.46398843 -0.00010330 -0.00009258 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26473462 -0.00033506 -0.00029902 0.00000010 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21724112 0.00000211 -0.00009046 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21579429 0.00001609 -0.00013153 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.16836046 0.00164267 0.00131640 0.00000216 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.09210449 0.00008705 0.00009642 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.06782886 0.00004557 0.00006848 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.93397578 -0.00215794 -0.00162112 0.00000350 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.92699204 0.00052404 0.00037987 0.00000020 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.86417889 0.00518371 0.00434719 0.00002253 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.85720453 0.00040738 0.00038692 0.00000016 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.85283060 -0.00070549 -0.00061389 0.00000043 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.78287805 0.00063964 0.00062871 0.00000040 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74957860 -0.00003242 -0.00002324 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.69027755 -0.00010614 -0.00007681 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60670143 -0.00050358 -0.00047012 0.00000024 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.60513621 0.00000488 0.00001073 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59971362 0.00067140 0.00062152 0.00000042 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55783372 -0.00006327 -0.00018219 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55751957 0.00004655 0.00013347 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.55087243 0.00064093 0.00070080 0.00000045 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53572044 -0.00033855 -0.00037998 0.00000013 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52511604 -0.00040031 -0.00036964 0.00000015 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48793278 0.00002649 0.00032838 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47614641 -0.00009393 -0.00008578 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27689260 0.00024048 0.00019152 0.00000005 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.22939910 -0.00124440 -0.00125428 0.00000156 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.22795227 -0.00078269 -0.00074920 0.00000059 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18051844 -0.00246124 -0.00207801 0.00000511 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.26964028 -0.00000584 -0.00000747 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.24536465 -0.00000617 -0.00000487 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.11151158 0.00022198 0.00013315 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.10452783 -0.00030287 -0.00017743 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.04171469 0.00062816 0.00014691 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.03474032 0.00002661 0.00000487 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.03036639 0.00024211 0.00002637 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.03958616 -0.00007415 0.00002475 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07288561 -0.00000691 0.00000784 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13218665 -0.00000183 0.00001159 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21576277 -0.00021683 0.00019484 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21732800 -0.00004702 0.00004151 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22275058 0.00015604 -0.00014649 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26463049 -0.00044353 0.00044294 -0.00000020 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26494464 -0.00021787 0.00022735 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27159177 0.00002469 -0.00002963 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28674377 -0.00014834 0.00015399 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29734816 0.00013118 -0.00014261 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.29330944 0.00004158 -0.00000659 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.26903381 -0.00001804 0.00001843 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.13518074 0.00001002 0.00002904 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.12819699 0.00019712 0.00017740 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.06538385 0.00026738 0.00006761 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.05840948 -0.00014260 -0.00003362 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.05403555 -0.00071641 0.00003497 -0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.008 0.01591700 -0.00012058 -0.00002510 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.008 0.04921645 -0.00009281 0.00002957 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10851749 -0.00005239 0.00003223 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19209361 -0.00012821 0.00012357 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19365884 0.00016286 -0.00016001 -0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.008 0.19908142 -0.00011262 0.00009054 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24096133 -0.00019381 0.00017742 -0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24127548 0.00038619 -0.00037164 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24792261 -0.00006700 0.00009482 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26307461 -0.00005358 0.00002160 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27367900 -0.00026286 0.00027259 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.84684874 0.00003534 0.00001772 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.82257311 0.00001387 0.00001856 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.68872003 -0.00134963 -0.00124752 0.00000168 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.68173628 0.00187039 0.00180007 0.00000337 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.61892314 -0.00215014 -0.00215854 0.00000464 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.61194878 -0.00068701 -0.00070166 0.00000048 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.60757485 -0.00093349 -0.00088710 0.00000083 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.53762229 0.00014289 0.00018351 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50432284 0.00002292 0.00001249 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44502180 -0.00000531 -0.00001613 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36144568 0.00016413 0.00028848 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35988045 0.00007373 0.00007734 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35445787 -0.00007331 -0.00018590 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31257796 0.00052555 0.00066826 0.00000035 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31226381 0.00024294 0.00030851 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30561668 -0.00004620 -0.00008798 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.29046468 0.00033679 0.00034936 0.00000012 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27986029 -0.00031991 -0.00032544 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24267703 0.00031913 0.00031498 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23089066 -0.00031935 -0.00032500 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.03163685 -0.00003334 -0.00000726 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01585665 -0.00009787 0.00000921 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01730348 -0.00020297 0.00001719 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06473731 0.00014353 -0.00004680 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.92720530 0.00002112 0.00000042 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.90292967 -0.00000762 0.00000810 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.76907659 -0.00066472 -0.00058730 0.00000039 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.76209285 0.00185327 0.00165472 0.00000307 VJTIM 2 Mu2.0005 In2.007 In1.010 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2 Mu2.0018 In2.007 In1.010 -0.36021685 -0.00009465 -0.00008855 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32303359 -0.00011915 -0.00010172 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31124722 -0.00001491 -0.00000965 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.11199341 0.00005583 0.00001599 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.06449991 -0.00170289 -0.00061051 0.00000104 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.06305308 -0.00045239 -0.00014831 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.01561925 -0.00064019 -0.00006258 0.00000004 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.93512933 -0.00009509 -0.00001427 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.91085370 0.00000627 -0.00004480 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.77700063 -0.00148658 -0.00127823 0.00000190 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.77001688 -0.00149811 -0.00132193 0.00000198 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.70720374 -0.00147049 -0.00133378 0.00000196 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.70022937 0.00066068 0.00059488 0.00000039 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.69585544 0.00173451 0.00105052 0.00000182 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.62590289 0.00007970 -0.00022845 -0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59260344 0.00024148 0.00029135 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53330240 0.00013622 0.00014290 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44972628 0.00015622 0.00029089 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44816105 -0.00000654 -0.00005581 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44273847 -0.00013369 -0.00007121 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40085856 0.00029055 0.00041146 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40054441 -0.00057595 -0.00060072 0.00000035 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39389728 0.00032357 0.00040339 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37874528 0.00017467 0.00016164 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36814088 0.00033878 0.00033192 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33095763 0.00023067 0.00012666 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31917126 0.00018822 0.00019114 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.11991745 0.00018107 0.00015934 0.00000003 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.07242394 0.00413964 0.00167929 0.00000695 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.07097712 -0.00015977 -0.00007111 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.02354329 0.00227159 0.00032757 0.00000074 VJTIM 2 Mu2.0001 In2.007 In1.012 -1.00897413 -0.00011726 -0.00009314 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.98469850 0.00003882 0.00003978 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.85084542 -0.00107163 -0.00080220 0.00000086 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.84386168 0.00158185 0.00124506 0.00000197 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.78104853 0.00072622 0.00063364 0.00000046 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.77407417 -0.00087702 -0.00078225 0.00000069 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.76970024 0.00096702 0.00089822 0.00000087 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.69974769 -0.00012965 -0.00009226 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66644824 -0.00007628 -0.00008912 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60714719 0.00007757 0.00006282 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52357107 -0.00017723 -0.00013281 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52200585 0.00016401 0.00019374 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51658326 0.00052787 0.00051836 0.00000027 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47470336 -0.00001839 0.00002242 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47438920 0.00025086 0.00029246 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46774207 0.00029574 0.00031177 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45259007 -0.00027933 -0.00030854 0.00000009 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44198568 0.00033158 0.00038415 0.00000013 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40480242 -0.00025983 -0.00029885 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39301605 0.00031107 0.00034856 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19376224 -0.00003688 -0.00003372 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.14626874 -0.00059579 -0.00043685 0.00000026 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14482191 -0.00052653 -0.00038623 0.00000020 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.09738808 0.00010830 0.00005560 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.01831276 -0.00019386 -0.00021235 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.99403713 0.00000951 0.00007954 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.86018405 0.00048991 0.00037584 0.00000018 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.85320031 0.00140135 0.00114803 0.00000161 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.79038717 -0.00071347 -0.00066657 0.00000048 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.78341280 0.00012669 0.00011203 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.77903887 0.00160637 0.00189165 0.00000304 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.70908632 -0.00045989 -0.00014521 0.00000007 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67578687 -0.00043424 -0.00046922 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61648582 -0.00015511 -0.00017773 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53290970 -0.00008929 -0.00012374 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53134448 0.00004593 -0.00001035 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52592189 0.00006684 0.00006324 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48404199 -0.00020445 -0.00026111 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48372784 0.00073383 0.00073668 0.00000054 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47708070 -0.00041598 -0.00048539 0.00000020 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46192871 0.00018124 0.00015592 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45132431 0.00043712 0.00052194 0.00000023 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41414106 0.00011666 0.00025532 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40235468 0.00036002 0.00036791 0.00000013 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.20310087 -0.00248270 -0.00216351 0.00000537 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.15560737 -0.00352639 -0.00271140 0.00000956 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.15416054 0.00177198 0.00136877 0.00000243 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.10672671 -0.00163190 -0.00098848 0.00000161 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.05046975 0.00012741 0.00005886 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.02619412 -0.00006214 -0.00002000 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.89234104 -0.00183406 -0.00142110 0.00000261 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.88535730 -0.00131013 -0.00105920 0.00000139 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.82254415 -0.00103471 -0.00087911 0.00000091 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.81556979 0.00076526 0.00068634 0.00000053 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.81119586 -0.00113605 -0.00088248 0.00000100 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.74124331 -0.00012506 -0.00008835 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70794386 -0.00028754 -0.00028813 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64864281 -0.00020856 -0.00017236 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56506669 0.00023161 0.00035355 0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56350147 -0.00030249 -0.00043283 0.00000013 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55807888 0.00040094 0.00044825 0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51619898 -0.00024879 -0.00015228 0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51588482 0.00030446 0.00024077 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50923769 0.00008909 0.00011670 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49408569 -0.00005137 -0.00017087 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48348130 -0.00016816 -0.00020033 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44629804 -0.00024093 -0.00020117 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43451167 -0.00010369 -0.00008556 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23525786 -0.00209861 -0.00204595 0.00000429 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.18776436 -0.00227595 -0.00194910 0.00000444 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18631753 0.00194000 0.00163898 0.00000318 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.13888370 -0.00134040 -0.00095553 0.00000128 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.06480456 -0.00010039 -0.00007995 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.04052893 0.00005199 0.00004988 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.90667585 0.00042066 0.00040036 0.00000017 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.89969211 0.00124773 0.00090851 0.00000113 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.83687896 0.00062926 0.00056998 0.00000036 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.82990460 -0.00064706 -0.00051248 0.00000033 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.82553067 0.00071524 0.00061456 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.75557812 0.00004366 0.00005043 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.72227867 -0.00006326 -0.00007041 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66297762 0.00009017 0.00007524 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57940150 -0.00071826 -0.00073076 0.00000052 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57783628 0.00029972 0.00031958 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.57241369 0.00094074 0.00087254 0.00000082 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.53053379 -0.00011382 -0.00007564 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.53021963 0.00023135 0.00022466 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52357250 0.00093688 0.00090764 0.00000085 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50842050 -0.00001406 0.00001223 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49781611 0.00012965 0.00014627 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.46063285 -0.00008784 -0.00005799 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44884648 0.00012957 0.00013887 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.24959267 0.00071224 0.00069857 0.00000050 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20209917 -0.00146841 -0.00134434 0.00000197 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20065234 -0.00174927 -0.00159389 0.00000279 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15321851 -0.00071653 -0.00054150 0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.09632994 -0.00010777 -0.00010062 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.07205431 0.00005226 0.00006470 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.93820123 -0.00151899 -0.00115076 0.00000175 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.93121749 0.00323337 0.00258503 0.00000836 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.86840434 0.00037417 0.00024125 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.86142998 -0.00203635 -0.00176055 0.00000359 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.85705605 0.00053847 0.00052922 0.00000028 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.78710349 -0.00023534 -0.00014112 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.75380405 -0.00006275 -0.00008771 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69450300 -0.00004231 -0.00005973 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.61092688 0.00085052 0.00084625 0.00000072 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60936166 0.00038766 0.00036079 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.60393907 -0.00090513 -0.00099891 0.00000090 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.56205917 0.00091339 0.00092036 0.00000084 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.56174501 -0.00024468 -0.00034571 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55509788 -0.00063076 -0.00070734 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53994588 -0.00022972 -0.00023090 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52934149 0.00024258 0.00028388 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.49215823 -0.00033051 -0.00026091 0.00000009 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.48037186 0.00031856 0.00032644 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28111805 0.00051895 0.00048082 0.00000025 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23362455 -0.00143166 -0.00126789 0.00000182 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23217772 -0.00038623 -0.00027664 0.00000011 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18474389 -0.00180346 -0.00150881 0.00000272 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.10848792 -0.00002246 0.00001548 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.08421229 -0.00001022 -0.00003527 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.95035921 -0.00256707 -0.00193313 0.00000496 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.94337547 0.00129964 0.00099430 0.00000129 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.88056232 -0.00078348 -0.00066904 0.00000052 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.87358796 -0.00077607 -0.00066755 0.00000052 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.86921403 -0.00011368 -0.00014732 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.79926147 -0.00023086 -0.00022442 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76596202 0.00015179 0.00013373 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70666098 0.00016445 0.00012383 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.62308486 0.00079456 0.00085225 0.00000068 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.62151964 0.00007734 0.00010085 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61609705 -0.00029918 -0.00031649 0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.57421715 0.00035723 0.00049795 0.00000018 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.57390299 0.00031993 0.00049755 0.00000016 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56725586 -0.00040316 -0.00038177 0.00000015 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.55210386 -0.00027339 -0.00026474 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.54149947 0.00017307 0.00019772 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.50431621 -0.00003395 -0.00019821 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49252984 0.00012998 0.00014125 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29327603 0.00009305 0.00012134 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24578253 0.00255114 0.00250363 0.00000639 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24433570 0.00011071 0.00013286 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.19690187 0.00265386 0.00231277 0.00000614 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.30786520 0.00000378 0.00000419 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.28358957 -0.00000206 -0.00000136 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.14973650 0.00012408 0.00009339 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.14275275 -0.00016852 -0.00012657 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.07993961 0.00009334 0.00003649 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.07296524 -0.00019651 -0.00008194 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.06859131 0.00004684 -0.00000482 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.00136124 0.00001805 -0.00000023 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03466069 -0.00000130 -0.00000010 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09396173 -0.00001149 -0.00000667 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.17753785 -0.00004394 0.00003602 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.17910308 -0.00003771 0.00003000 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18452566 -0.00002679 0.00001958 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.22640557 0.00003074 -0.00003750 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.22671972 -0.00009716 0.00009801 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23336685 -0.00021905 0.00022057 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.24851885 -0.00014613 0.00013791 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.25912324 0.00012033 -0.00010987 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29630650 0.00001490 -0.00002044 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.33153436 0.00002838 -0.00001236 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.30725873 -0.00000113 0.00000386 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.17340566 0.00003462 0.00004848 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.16642191 0.00012275 0.00013473 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.10360877 0.00002246 -0.00000658 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.09663440 -0.00005530 0.00000213 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.09226047 -0.00038868 0.00008704 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.02230792 0.00003653 -0.00001300 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01099153 -0.00000062 0.00000074 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07029257 0.00011559 -0.00004789 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15386869 -0.00003477 0.00003217 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15543392 0.00008425 -0.00007039 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16085650 0.00000015 -0.00000638 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20273641 0.00004969 -0.00005055 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20305056 0.00017120 -0.00015309 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.20969769 -0.00002112 0.00001048 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22484969 -0.00006634 0.00003288 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23545408 -0.00015407 0.00009913 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27263734 -0.00001406 0.00001186 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28442371 0.00009798 -0.00005158 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.88507366 -0.00000603 -0.00001325 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.86079803 0.00000046 -0.00000038 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.72694495 -0.00086090 -0.00078099 0.00000067 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.71996120 0.00119908 0.00113472 0.00000136 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.65714806 -0.00008850 -0.00005169 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.65017370 0.00077154 0.00080899 0.00000062 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.64579977 -0.00027632 -0.00021532 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.57584721 -0.00004153 -0.00005531 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.54254776 -0.00000765 -0.00001391 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.48324672 0.00003320 0.00005505 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39967060 0.00004335 0.00004935 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39810537 0.00006797 0.00006671 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.39268279 0.00006739 0.00006867 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.35080289 0.00002480 -0.00008752 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.35048873 0.00015731 0.00021563 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.34384160 0.00031421 0.00047081 0.00000015 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32868960 0.00035680 0.00035186 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31808521 -0.00033219 -0.00032242 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.28090195 0.00006383 0.00006462 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26911558 -0.00006514 -0.00005775 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.06986177 0.00000947 0.00000237 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02236827 -0.00060785 -0.00007575 0.00000005 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02092144 -0.00072948 -0.00008585 0.00000006 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02651239 -0.00018998 0.00002401 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.96543022 0.00002246 0.00000726 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.94115459 0.00000975 0.00001150 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.80730151 -0.00034847 -0.00030080 0.00000010 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.80031777 0.00115453 0.00101913 0.00000118 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.73750462 0.00025102 0.00022003 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.73053026 0.00018678 0.00019282 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.72615633 -0.00055886 -0.00045260 0.00000025 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.65620377 0.00011722 0.00009922 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62290433 -0.00001954 -0.00002228 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56360328 0.00009842 0.00013678 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.48002716 0.00002726 0.00002328 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47846194 0.00010715 0.00012352 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47303935 0.00019620 0.00019314 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.43115945 0.00001045 -0.00001859 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.43084529 0.00021778 0.00022481 0.00000005 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42419816 0.00010707 0.00022417 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40904616 -0.00007081 -0.00006531 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39844177 -0.00009806 -0.00009222 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.36125851 -0.00013119 -0.00015000 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34947214 0.00007332 0.00010375 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.15021833 0.00002846 0.00001301 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.10272483 -0.00054499 -0.00026569 0.00000014 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.10127800 -0.00005842 -0.00003372 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.05384417 0.00134886 0.00041885 0.00000056 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.97335425 -0.00005591 0.00000199 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.94907862 0.00000401 -0.00000471 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.81522555 -0.00109418 -0.00093770 0.00000103 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.80824180 -0.00100867 -0.00087978 0.00000089 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.74542866 0.00044154 0.00044513 0.00000020 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.73845429 0.00010805 0.00005707 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.73408036 0.00100490 0.00053517 0.00000054 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.66412781 -0.00009310 0.00000955 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.63082836 0.00001591 0.00003817 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.57152732 -0.00025294 -0.00030705 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48795120 0.00009881 0.00009614 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48638597 0.00004171 0.00000415 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.48096339 -0.00016459 -0.00012870 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43908348 0.00008165 -0.00004318 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43876933 -0.00033240 -0.00024949 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.43212220 0.00022910 0.00018444 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41697020 0.00014104 0.00011566 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40636581 0.00028711 0.00025639 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36918255 0.00011464 0.00013044 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35739618 -0.00000417 -0.00006271 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.15814237 0.00007464 0.00006503 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11064886 0.00083243 0.00046738 0.00000039 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.10920204 -0.00047606 -0.00018803 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06176821 -0.00452812 -0.00159123 0.00000721 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.04719905 -0.00005666 -0.00004480 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.02292342 0.00002219 0.00001745 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.88907034 -0.00066194 -0.00049131 0.00000033 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.88208660 0.00097985 0.00076544 0.00000075 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.81927345 0.00063750 0.00050123 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.81229909 -0.00006256 -0.00007787 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.80792516 0.00045981 0.00040702 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.73797261 0.00005293 0.00004054 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70467316 -0.00000670 0.00000498 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64537211 -0.00001231 0.00000254 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.56179599 -0.00001624 -0.00001776 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.56023077 0.00012345 0.00010406 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55480818 0.00025329 0.00022069 0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.51292828 0.00030813 0.00027709 0.00000009 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.51261413 0.00003060 0.00005048 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50596699 -0.00033678 -0.00029934 0.00000010 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.49081500 -0.00029033 -0.00027199 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.48021060 0.00032810 0.00031642 0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.44302734 -0.00020751 -0.00023380 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.43124097 0.00021367 0.00026017 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23198716 0.00006818 0.00005357 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18449366 0.00037022 0.00039134 0.00000014 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18304683 0.00049608 0.00047752 0.00000024 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13561300 -0.00005944 -0.00004379 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.05653768 -0.00007442 -0.00011080 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.03226205 0.00002887 0.00002796 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.89840897 0.00021681 0.00016121 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.89142523 0.00081122 0.00066006 0.00000054 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.82861209 -0.00042650 -0.00034319 0.00000015 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.82163772 0.00022184 0.00021075 0.00000005 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.81726379 0.00070481 0.00090930 0.00000064 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.74731124 0.00007170 -0.00001774 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71401179 -0.00010238 -0.00010422 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65471075 0.00032387 0.00038135 0.00000012 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.57113463 -0.00007810 -0.00007109 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56956940 -0.00005725 -0.00010411 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56414681 0.00022248 0.00019592 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.52226691 -0.00007304 -0.00006770 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.52195276 0.00039847 0.00033389 0.00000013 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51530563 -0.00009213 -0.00010815 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.50015363 0.00021960 0.00024010 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48954923 0.00049800 0.00051737 0.00000026 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.45236598 0.00006830 0.00006457 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.44057960 -0.00042865 -0.00040488 0.00000017 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24132579 -0.00027169 -0.00023113 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19383229 -0.00080401 -0.00066452 0.00000053 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19238546 -0.00198014 -0.00178699 0.00000354 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14495163 0.00362052 0.00265011 0.00000959 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.08869467 0.00011623 0.00005956 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.06441904 -0.00000862 0.00000110 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.93056596 -0.00169967 -0.00131108 0.00000223 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.92358222 -0.00102149 -0.00083333 0.00000085 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.86076907 0.00123979 0.00101312 0.00000126 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.85379471 -0.00088712 -0.00076135 0.00000068 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.84942078 -0.00090536 -0.00070922 0.00000064 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.77946823 0.00007048 0.00004626 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74616878 0.00005207 0.00003071 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68686773 0.00033855 0.00031233 0.00000011 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.60329161 0.00013929 0.00010429 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.60172639 -0.00021877 -0.00029040 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59630380 0.00020341 0.00019120 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.55442390 0.00006566 -0.00013170 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55410974 0.00015748 0.00012672 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54746261 -0.00043645 -0.00050232 0.00000022 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.53231061 -0.00022525 -0.00019108 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.52170622 -0.00026748 -0.00025783 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48452296 -0.00014492 -0.00016830 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.47273659 0.00014791 0.00013660 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27348278 0.00003869 0.00003971 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22598928 0.00026830 0.00028503 0.00000008 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22454245 -0.00233949 -0.00211078 0.00000494 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17710862 0.00251995 0.00205974 0.00000519 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.10302948 -0.00007644 -0.00006174 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.07875385 0.00001698 0.00001100 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.94490077 0.00053697 0.00046868 0.00000025 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.93791703 0.00083580 0.00060186 0.00000050 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.87510388 -0.00033585 -0.00029503 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.86812952 0.00038335 0.00030693 0.00000012 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.86375559 0.00053994 0.00045074 0.00000024 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.79380304 -0.00002110 -0.00001946 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.76050359 0.00004970 0.00005711 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.70120254 -0.00006723 -0.00006396 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61762642 -0.00015416 -0.00012695 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.61606120 0.00021576 0.00019927 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.61063861 0.00020326 0.00016184 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56875871 0.00100652 0.00098967 0.00000100 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56844455 -0.00009491 -0.00011547 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.56179742 -0.00108979 -0.00091935 0.00000100 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54664542 0.00004797 0.00003529 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53604103 0.00017646 0.00017478 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49885777 -0.00007135 -0.00009246 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48707140 0.00009292 0.00011250 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.28781759 -0.00009330 -0.00007386 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24032409 0.00123358 0.00134875 0.00000166 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.23887726 0.00217745 0.00227702 0.00000496 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19144343 0.00108485 0.00093308 0.00000101 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.13455486 -0.00006943 -0.00006592 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.11027923 0.00002294 0.00001812 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.97642615 -0.00082003 -0.00062068 0.00000051 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.96944241 0.00221389 0.00176582 0.00000391 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.90662926 0.00046405 0.00034214 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.89965490 0.00058865 0.00050074 0.00000029 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.89528097 0.00031330 0.00030251 0.00000009 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.82532841 0.00007682 0.00004666 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.79202897 -0.00011888 -0.00011430 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.73272792 0.00026389 0.00028512 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.64915180 0.00014041 0.00011465 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.64758658 0.00028667 0.00023901 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.64216399 -0.00010506 -0.00006525 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.60028409 -0.00084182 -0.00080276 0.00000068 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.59996993 0.00013539 0.00004208 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.59332280 0.00136749 0.00149627 0.00000205 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.57817080 -0.00018106 -0.00016031 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56756641 0.00024389 0.00021576 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.53038315 -0.00019464 -0.00023065 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51859678 0.00010018 0.00015821 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.31934297 -0.00024408 -0.00021188 0.00000005 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27184947 -0.00155572 -0.00171907 0.00000267 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27040264 -0.00141515 -0.00156010 0.00000221 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22296881 0.00264813 0.00240199 0.00000636 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.14671284 0.00001637 0.00003812 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.12243721 0.00001149 0.00000652 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.98858413 -0.00191162 -0.00143100 0.00000274 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.98160039 0.00077327 0.00058503 0.00000045 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.91878724 0.00117068 0.00091667 0.00000107 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.91181288 -0.00015829 -0.00013481 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.90743895 -0.00023753 -0.00023313 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.83748639 0.00009975 0.00009388 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.80418695 -0.00005206 -0.00003361 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.74488590 -0.00018430 -0.00013581 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.66130978 0.00026826 0.00020305 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65974456 0.00001887 0.00003563 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.65432197 0.00015863 0.00013504 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.61244207 -0.00037574 -0.00050711 0.00000019 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.61212791 0.00017355 0.00035016 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60548078 0.00064486 0.00063457 0.00000041 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.59032878 -0.00026125 -0.00023480 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57972439 0.00006458 0.00005320 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.54254113 -0.00015622 -0.00013673 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.53075476 0.00019450 0.00022136 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33150095 0.00033520 0.00028059 0.00000009 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28400745 -0.00089410 -0.00092543 0.00000083 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28256062 -0.00068624 -0.00076851 0.00000053 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23512679 -0.00409431 -0.00381018 0.00001560 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.32519236 -0.00003880 -0.00004120 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.30091673 -0.00000010 -0.00000200 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.16706366 -0.00013973 -0.00011363 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.16007991 -0.00009452 -0.00007881 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.09726677 -0.00062627 -0.00032138 0.00000020 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.09029240 0.00046146 0.00022389 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.08591847 0.00066143 0.00029105 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.01596592 -0.00010450 -0.00000956 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01733353 -0.00000191 -0.00000012 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07663457 0.00001078 -0.00000388 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16021069 0.00008040 -0.00005093 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16177592 -0.00007179 0.00004465 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16719850 0.00004951 -0.00002829 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.20907841 0.00031350 -0.00027792 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.20939256 -0.00049890 0.00044657 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21603969 0.00029084 -0.00026796 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23119169 0.00038495 -0.00036188 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24179608 0.00037963 -0.00034942 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.27897934 0.00005654 -0.00005717 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29076571 0.00003903 -0.00003491 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.34886152 0.00000952 -0.00000219 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.32458589 0.00000220 0.00000313 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.19073282 -0.00007349 -0.00008623 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.18374907 0.00010457 0.00012209 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.12093593 -0.00027262 -0.00011029 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.11396156 0.00021267 0.00008818 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.10958763 -0.00028826 -0.00008805 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.03963508 0.00000816 -0.00000310 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00633563 -0.00000205 -0.00000079 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05296541 0.00002091 -0.00000780 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13654153 0.00008189 -0.00005231 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.13810676 0.00008216 -0.00007673 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14352934 0.00005775 -0.00007926 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18540925 0.00029453 -0.00024659 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18572340 0.00028693 -0.00024572 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19237053 0.00018756 -0.00015626 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20752253 0.00018595 -0.00010788 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21812692 -0.00017935 0.00008609 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25531018 0.00004612 -0.00003248 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26709655 -0.00005196 0.00003655 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.90240082 0.00012647 0.00009490 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.87812519 -0.00001562 -0.00000879 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.74427211 0.00046865 0.00044155 0.00000021 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.73728836 0.00027585 0.00024874 0.00000007 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.67447522 0.00160485 0.00153060 0.00000246 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.66750086 -0.00114530 -0.00112672 0.00000129 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.66312693 -0.00180225 -0.00171292 0.00000309 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.59317437 0.00012238 0.00013177 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55987492 0.00002532 0.00001874 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.50057388 -0.00002859 -0.00002002 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41699776 0.00005182 0.00003993 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41543253 -0.00009977 -0.00009491 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.41000995 0.00006193 0.00006391 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36813005 -0.00045493 -0.00053291 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36781589 0.00074653 0.00087736 0.00000065 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.36116876 -0.00043338 -0.00051445 0.00000022 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34601676 -0.00080875 -0.00086924 0.00000070 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33541237 -0.00082346 -0.00087786 0.00000072 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29822911 -0.00016119 -0.00014733 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28644274 -0.00013994 -0.00011781 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.08718893 -0.00002897 -0.00002105 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.03969543 -0.00083416 -0.00017833 0.00000015 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.03824860 0.00079831 0.00016296 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00918523 0.00034960 -0.00001667 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.98275738 -0.00005291 -0.00003923 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.95848175 0.00002108 0.00001631 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.82462867 0.00031200 0.00026128 0.00000008 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.81764493 0.00058552 0.00047184 0.00000028 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.75483178 -0.00061384 -0.00051184 0.00000031 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.74785742 0.00055277 0.00048736 0.00000027 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.74348349 0.00013794 0.00012417 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.67353093 0.00008241 0.00009718 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64023148 -0.00008485 -0.00008476 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58093044 0.00001400 0.00001601 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49735432 -0.00013582 -0.00011879 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49578910 0.00015993 0.00015417 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49036651 0.00009105 0.00010588 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44848661 -0.00014307 -0.00017470 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44817245 0.00073200 0.00084639 0.00000062 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44152532 -0.00023626 -0.00027579 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42637332 0.00026545 0.00028113 0.00000007 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41576893 -0.00005127 -0.00003322 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37858567 0.00007471 0.00008245 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36679930 0.00000965 0.00002237 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.16754549 -0.00057681 -0.00039282 0.00000023 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.12005199 -0.00087078 -0.00051534 0.00000045 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.11860516 0.00034055 0.00020068 0.00000007 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.07117133 0.00030437 0.00011048 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.99068141 -0.00004703 -0.00002400 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.96640578 0.00000689 0.00000416 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.83255271 0.00090108 0.00072062 0.00000065 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.82556896 -0.00077990 -0.00062843 0.00000049 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.76275582 0.00067754 0.00055457 0.00000038 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.75578145 -0.00056899 -0.00048496 0.00000028 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.75140752 0.00097190 0.00077998 0.00000076 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.68145497 0.00000847 0.00003246 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64815552 -0.00001150 0.00002192 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58885448 -0.00006020 -0.00007192 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50527836 0.00007871 0.00004315 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50371313 -0.00020272 -0.00023822 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49829055 -0.00059464 -0.00062805 0.00000037 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45641064 -0.00075807 -0.00085134 0.00000065 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45609649 -0.00029765 -0.00034217 0.00000010 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44944936 -0.00040717 -0.00048966 0.00000020 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43429736 -0.00039499 -0.00037236 0.00000015 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42369297 0.00041068 0.00038651 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38650971 -0.00009261 -0.00008241 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37472334 0.00013157 0.00013169 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.17546953 -0.00022110 -0.00016153 0.00000004 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.12797602 0.00048480 0.00030802 0.00000015 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.12652920 0.00104225 0.00064142 0.00000067 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.07909537 0.00000961 -0.00000151 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.06452621 -0.00018920 -0.00013108 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.04025058 0.00002741 0.00001538 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.90639750 0.00069419 0.00044865 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.89941376 0.00056657 0.00037464 0.00000021 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.83660061 -0.00138483 -0.00114274 0.00000158 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.82962625 0.00112778 0.00096303 0.00000109 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.82525232 0.00188034 0.00157063 0.00000295 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.75529977 -0.00023203 -0.00022466 0.00000005 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72200032 -0.00015443 -0.00012910 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66269927 0.00001072 0.00000400 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57912315 0.00001476 -0.00002529 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57755793 -0.00003837 0.00002629 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57213534 0.00004779 0.00002013 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.53025544 -0.00020142 -0.00021468 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52994129 0.00048419 0.00052175 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52329415 -0.00023489 -0.00025451 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50814216 0.00071057 0.00073876 0.00000052 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49753776 0.00081033 0.00085692 0.00000069 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.46035450 0.00014966 0.00014966 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44856813 0.00016773 0.00016922 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.24931432 -0.00062358 -0.00053440 0.00000033 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20182082 -0.00056108 -0.00047827 0.00000027 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20037399 0.00038736 0.00032964 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15294016 0.00022712 0.00015831 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.07386484 -0.00014709 -0.00011004 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.04958921 0.00004374 0.00002904 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.91573613 -0.00084785 -0.00061981 0.00000053 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.90875239 0.00097908 0.00073797 0.00000072 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.84593925 0.00102061 0.00088383 0.00000090 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.83896488 -0.00073614 -0.00065166 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.83459095 0.00125086 0.00108351 0.00000136 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.76463840 0.00000125 -0.00001429 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73133895 -0.00009251 -0.00011256 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67203790 0.00007330 0.00007424 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58846179 -0.00008464 -0.00003467 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58689656 0.00031578 0.00035093 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58147397 0.00063891 0.00066910 0.00000043 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53959407 0.00059873 0.00063769 0.00000038 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53927992 0.00046505 0.00050226 0.00000023 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53263279 0.00023986 0.00028784 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51748079 -0.00054212 -0.00059322 0.00000032 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50687639 0.00055161 0.00061519 0.00000034 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46969314 -0.00008074 -0.00008841 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45790676 0.00007723 0.00007989 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.25865295 0.00010770 0.00010244 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.21115945 -0.00070349 -0.00061249 0.00000043 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.20971262 -0.00082424 -0.00072416 0.00000060 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.16227879 0.00007263 0.00005694 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.10602183 0.00002095 0.00000763 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.08174620 -0.00000363 -0.00000105 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.94789312 0.00027208 0.00020397 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.94090938 0.00015854 0.00013462 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.87809623 -0.00059163 -0.00046463 0.00000027 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.87112187 0.00043801 0.00035816 0.00000016 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.86674794 -0.00041515 -0.00031662 0.00000013 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.79679539 -0.00000937 -0.00001174 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76349594 -0.00000021 -0.00002723 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70419489 0.00000185 0.00001086 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.62061877 0.00004039 0.00000204 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61905355 0.00006509 0.00002120 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61363096 0.00000862 -0.00000555 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.57175106 -0.00008722 -0.00009904 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.57143690 0.00018239 0.00018971 0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56478977 -0.00010325 -0.00011451 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54963777 0.00034321 0.00035271 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53903338 -0.00019628 -0.00019436 0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.50185012 0.00007468 0.00007144 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.49006375 -0.00002534 -0.00002182 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.29080994 -0.00010540 -0.00008509 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24331644 -0.00016459 -0.00015958 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24186961 0.00010857 0.00010402 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19443578 0.00008147 0.00006825 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.12035664 -0.00008236 -0.00005516 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.09608101 0.00001710 0.00001010 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.96222793 0.00042854 0.00026231 0.00000011 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.95524419 0.00040476 0.00027082 0.00000011 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.89243104 -0.00011144 -0.00009758 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.88545668 0.00011693 0.00009961 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.88108275 0.00064215 0.00052125 0.00000033 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.81113020 -0.00004472 -0.00004395 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77783075 -0.00008892 -0.00007310 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71852970 -0.00000560 -0.00000699 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63495358 0.00001355 0.00001901 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.63338836 0.00001341 0.00000846 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62796577 0.00001612 0.00002238 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58608587 -0.00034728 -0.00036639 0.00000013 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58577171 0.00058708 0.00061550 0.00000036 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57912458 -0.00035889 -0.00038434 0.00000014 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.56397258 0.00001253 0.00002319 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.55336819 0.00025464 0.00027022 0.00000007 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51618493 0.00004142 0.00004373 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50439856 0.00009659 0.00010261 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.30514475 -0.00043709 -0.00040089 0.00000018 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.25765125 -0.00060906 -0.00059099 0.00000036 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.25620442 0.00058738 0.00057948 0.00000034 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.20877059 0.00018584 0.00015430 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.15188202 -0.00016302 -0.00010767 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.12760639 0.00002593 0.00001292 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.99375331 0.00054490 0.00035558 0.00000019 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.98676957 0.00009329 0.00003776 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.92395642 -0.00119531 -0.00089659 0.00000107 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.91698206 0.00104072 0.00081803 0.00000085 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.91260813 0.00162105 0.00125415 0.00000203 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.84265557 -0.00017372 -0.00015984 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80935613 -0.00012322 -0.00010770 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.75005508 0.00001056 0.00000660 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66647896 -0.00021129 -0.00022098 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66491374 0.00029715 0.00024344 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65949115 -0.00021238 -0.00018597 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61761125 -0.00035223 -0.00036996 0.00000013 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61729709 0.00023243 0.00025055 0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.61064996 -0.00025525 -0.00028280 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.59549796 0.00062169 0.00060021 0.00000037 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.58489357 0.00070742 0.00069218 0.00000049 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54771031 0.00010397 0.00009561 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.53592394 0.00013246 0.00013266 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33667013 -0.00079930 -0.00073531 0.00000059 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.28917663 -0.00012744 -0.00013364 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.28772980 0.00040060 0.00041952 0.00000017 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24029597 0.00018407 0.00017002 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.16404000 -0.00011521 -0.00006969 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.13976437 0.00002054 0.00000877 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -1.00591129 0.00059056 0.00042057 0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.99892755 0.00021565 0.00012145 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.93611440 -0.00104312 -0.00079066 0.00000082 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.92914004 0.00089927 0.00070677 0.00000064 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.92476611 0.00100485 0.00076095 0.00000076 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.85481355 -0.00012438 -0.00011034 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.82151411 -0.00011061 -0.00006541 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.76221306 0.00000631 -0.00000516 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67863694 -0.00026557 -0.00020684 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67707172 0.00014436 0.00014536 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.67164913 -0.00021755 -0.00018720 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62976923 -0.00019958 -0.00021156 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62945507 0.00047866 0.00051484 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.62280794 -0.00019479 -0.00021241 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60765594 0.00059431 0.00056962 0.00000034 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59705155 0.00040407 0.00039465 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55986829 0.00011404 0.00011962 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54808192 0.00008308 0.00008298 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.34882811 -0.00070989 -0.00065793 0.00000047 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30133461 -0.00049477 -0.00052417 0.00000026 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.29988778 0.00031006 0.00031885 0.00000010 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25245395 0.00011433 0.00010113 0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.07048180 -0.00011574 -0.00004821 0.00000001 ATVX 1 Mu1.0002 Se1.024 -0.04828150 -0.00001099 -0.00000441 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.03985895 0.00001672 0.00000536 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.03885183 -0.00000627 -0.00000287 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.03628828 0.00000470 0.00000181 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.01921433 0.00000819 0.00000084 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.00102398 0.00003922 0.00000023 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.00434022 -0.00001395 0.00000038 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.00783398 -0.00000937 0.00000064 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.01935163 0.00000107 -0.00000022 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.02119576 -0.00001091 0.00000144 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.02250611 -0.00000634 0.00000077 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.02706043 0.00000048 -0.00000014 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.02935845 -0.00000260 0.00000061 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.03172197 -0.00000073 0.00000035 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.04938808 0.00001071 -0.00000277 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.05238485 -0.00000250 0.00000076 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.06005053 -0.00000215 0.00000132 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.06346224 -0.00002595 0.00000939 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.06686596 0.00002034 -0.00000778 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.07013792 -0.00003998 0.00001473 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.07848839 0.00001814 -0.00000738 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.08840928 -0.00000207 0.00000091 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.09139503 0.00000083 0.00000017 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.09774522 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Se1.024 In2.005 In1.017 0.20895243 0.00079736 -0.00092999 -0.00000074 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.16546525 -0.00005567 0.00005578 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.23525963 0.00011481 -0.00019641 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.17682730 0.00012089 -0.00011437 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.24662168 0.00048030 -0.00066414 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19758252 -0.00012756 0.00013353 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.26737690 -0.00021514 0.00018464 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20810853 -0.00004928 0.00005931 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.27790292 -0.00034985 0.00033437 -0.00000012 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.23460243 0.00014533 -0.00016816 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24917659 -0.00024004 0.00029023 -0.00000007 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.26070128 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Mu2.0001 Se1.026 In2.006 In1.012 0.22102613 -0.00012982 0.00014146 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.012 0.29082051 0.00090322 -0.00113387 -0.00000102 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24178135 -0.00037961 0.00047288 -0.00000018 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25230737 -0.00011457 0.00014117 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.27880127 0.00012105 -0.00014747 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29337542 -0.00047521 0.00059380 -0.00000028 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17401824 -0.00032728 0.00033585 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.24381263 0.00091688 -0.00107980 -0.00000099 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20032545 -0.00002361 0.00000951 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.27011983 0.00010873 -0.00010291 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21168750 0.00102650 -0.00116146 -0.00000119 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.28148188 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0.00004526 -0.00005068 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.22362804 -0.00002720 0.00005628 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.16519570 -0.00033388 0.00031826 -0.00000011 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.23499008 0.00049996 -0.00055063 -0.00000028 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.18595092 -0.00046251 0.00049393 -0.00000023 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.25574530 0.00036568 -0.00046937 -0.00000017 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.19647694 -0.00009573 0.00009715 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.26627132 -0.00003332 0.00005923 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.22297084 0.00019744 -0.00023567 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.29276522 -0.00018499 0.00025392 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.23754499 -0.00022864 0.00025030 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.24906968 0.00029945 -0.00038204 -0.00000011 VJAIP 2 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Mu2.0002 Se1.026 In2.008 In1.015 0.18038174 0.00009113 -0.00008697 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13134257 -0.00018174 0.00014741 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.20113696 0.00007257 -0.00008180 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14186859 0.00013497 -0.00011985 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.21166297 -0.00001982 0.00002270 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.16836249 0.00006544 -0.00006334 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.23815687 -0.00003926 0.00005125 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.18293664 -0.00035117 0.00033770 -0.00000012 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.25273103 0.00018072 -0.00021161 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.19446133 0.00036158 -0.00040464 -0.00000015 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.26425572 -0.00015011 0.00018051 -0.00000003 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.21665705 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Mu2.0001 Se1.025 In2.008 In1.016 0.06769992 -0.00022556 0.00011158 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.13749431 0.00016396 -0.00014406 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 0.07906197 -0.00003143 0.00000832 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.14885636 0.00019805 -0.00016760 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.09981719 -0.00017724 0.00011287 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.16961158 0.00020689 -0.00019227 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.11034321 0.00016594 -0.00012234 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.18013759 0.00000554 0.00000311 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.13683711 0.00006508 -0.00002753 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.20663149 -0.00014706 0.00015089 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.15141126 -0.00047740 0.00044146 -0.00000021 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.22120565 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Mu2.0002 Se1.036 In2.008 In1.016 0.29314886 -0.00017300 0.00016772 -0.00000003 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.23666909 -0.00006831 0.00006511 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.25021780 0.00031243 -0.00042963 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.25396990 0.00019226 -0.00022580 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.27168683 0.00071938 -0.00089115 -0.00000064 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.016 0.29170252 -0.00017014 0.00021563 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.02923474 0.00008040 -0.00001234 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 0.09902912 -0.00018064 0.00010714 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.05554194 -0.00009813 0.00004066 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.017 0.12533633 0.00007307 -0.00005488 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.017 0.06690399 0.00007060 -0.00002350 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.017 0.13669838 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Mu2.0002 Se1.032 In2.008 In1.017 0.24276808 -0.00006863 0.00007761 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.18610153 -0.00018418 0.00025037 -0.00000005 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.25589592 0.00026217 -0.00032487 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.19717118 -0.00009755 0.00009036 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.017 0.26696556 -0.00026412 0.00032425 -0.00000009 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.20162861 -0.00033054 0.00037442 -0.00000012 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.017 0.27142300 0.00053679 -0.00064909 -0.00000035 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.21119650 -0.00000496 -0.00001114 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.017 0.28099088 -0.00012864 0.00014257 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.22451111 -0.00025052 0.00027293 -0.00000007 VJAIP 2 Mu2.0002 Se1.037 In2.008 In1.017 0.29430550 -0.00002633 0.00003432 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.23805982 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Mu2.0001 Se1.028 In2.009 In1.010 0.26214069 -0.00007346 0.00006273 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.28863459 -0.00001324 0.00002028 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18526616 -0.00013494 0.00014537 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.011 0.25506055 -0.00009708 0.00012034 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21157336 0.00011803 -0.00012386 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.28136775 -0.00003486 0.00002779 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22293541 -0.00039297 0.00044605 -0.00000018 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.011 0.29272980 0.00044173 -0.00051622 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24369063 0.00019351 -0.00025138 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25421665 0.00023246 -0.00023273 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28071055 -0.00003936 0.00005243 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29528471 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Mu2.0002 Se1.029 In2.009 In1.012 0.27666014 -0.00005548 0.00006536 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22143991 -0.00005728 0.00007154 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.012 0.29123430 0.00033452 -0.00040201 -0.00000013 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23296460 0.00003908 -0.00004390 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.25516032 -0.00023811 0.00026822 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.26828816 0.00002849 -0.00002911 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.27935780 -0.00108099 0.00135758 -0.00000147 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.28381524 -0.00050470 0.00065265 -0.00000033 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29338313 -0.00002217 0.00002472 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10208273 0.00039843 -0.00025515 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.17187712 -0.00012390 0.00012331 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.12838994 0.00022016 -0.00016741 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.19818433 -0.00005279 0.00004589 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.13975199 0.00003360 -0.00005008 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.20954637 0.00055164 -0.00058735 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16050721 -0.00046759 0.00043935 -0.00000021 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.23030159 0.00001640 -0.00002550 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17103323 0.00057901 -0.00056800 -0.00000033 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24082761 -0.00037835 0.00044630 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.19752713 0.00013400 -0.00013787 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.26732151 -0.00006822 0.00008603 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21210128 -0.00012033 0.00014674 -0.00000002 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28189567 -0.00000116 -0.00001243 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22362597 0.00073490 -0.00085579 -0.00000063 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.013 0.29342035 -0.00056590 0.00072225 -0.00000041 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24582169 0.00018190 -0.00020353 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.25894953 -0.00077765 0.00098766 -0.00000077 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27001917 0.00034444 -0.00039865 -0.00000014 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.27447661 -0.00110278 0.00143464 -0.00000158 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28404449 -0.00029421 0.00041346 -0.00000012 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.013 0.29735911 0.00056157 -0.00068947 -0.00000039 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.06992575 -0.00016267 0.00007210 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.13972013 -0.00031754 0.00026918 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09623295 0.00046494 -0.00028162 -0.00000013 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.16602734 0.00037912 -0.00036972 -0.00000014 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.10759500 -0.00078636 0.00052708 -0.00000041 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.17738939 -0.00020293 0.00017562 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.12835022 0.00039874 -0.00030413 -0.00000012 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.19814461 0.00031300 -0.00033401 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.13887624 0.00058457 -0.00049203 -0.00000029 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.20867062 0.00032387 -0.00032426 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16537014 -0.00028898 0.00026918 -0.00000008 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.23516452 -0.00029774 0.00035303 -0.00000011 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.17994429 0.00087111 -0.00085896 -0.00000075 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.24973868 0.00084932 -0.00102703 -0.00000087 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19146898 0.00147123 -0.00152411 -0.00000224 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26126337 0.00044262 -0.00049619 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21366470 0.00030093 -0.00032662 -0.00000010 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.28345909 0.00001945 -0.00002134 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.22679254 0.00018837 -0.00020029 -0.00000004 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.014 0.29658693 0.00027262 -0.00033609 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.23786218 0.00123466 -0.00144095 -0.00000178 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24231962 0.00133741 -0.00156873 -0.00000210 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25188751 -0.00022567 0.00034023 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.26520212 0.00113737 -0.00137570 -0.00000156 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.27875083 -0.00070207 0.00089316 -0.00000063 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28250293 0.00020814 -0.00026132 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05559094 0.00006260 -0.00002260 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.12538532 0.00013413 -0.00010484 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08189814 -0.00022515 0.00011881 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.15169253 -0.00012524 0.00011858 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09326019 0.00078255 -0.00046772 -0.00000037 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.16305458 -0.00008617 0.00008085 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11401541 -0.00015029 0.00010324 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.18380980 -0.00011872 0.00012237 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12454143 -0.00007166 0.00005348 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.19433581 -0.00002599 0.00002473 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15103533 0.00007587 -0.00006381 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.22082971 0.00011656 -0.00013579 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.16560948 -0.00041939 0.00039588 -0.00000017 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.23540387 -0.00029598 0.00035854 -0.00000011 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.17713417 -0.00066394 0.00064756 -0.00000043 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.24692856 -0.00002045 0.00003254 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.19932989 -0.00000487 -0.00000729 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.26912428 0.00002301 -0.00002462 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21245773 -0.00007850 0.00008789 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.28225212 -0.00011638 0.00014025 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22352737 -0.00111608 0.00127056 -0.00000142 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.015 0.29332176 0.00014999 -0.00018342 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.22798481 -0.00071010 0.00082738 -0.00000059 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.015 0.29777920 -0.00007767 0.00008363 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.23755270 -0.00050957 0.00056264 -0.00000029 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25086731 -0.00046776 0.00055195 -0.00000026 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26441602 0.00030197 -0.00039017 -0.00000012 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.26816812 0.00003009 -0.00004149 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.28588505 -0.00056095 0.00071671 -0.00000040 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02406556 -0.00002533 0.00000377 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.09385994 0.00010938 -0.00006757 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05037276 -0.00015212 0.00005039 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.12016715 0.00003782 -0.00001957 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06173481 0.00064092 -0.00026421 -0.00000017 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.13152920 -0.00065810 0.00050340 -0.00000033 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08249003 -0.00007094 0.00003781 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.15228442 -0.00003247 0.00003328 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09301605 0.00013319 -0.00007754 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.16281043 0.00041997 -0.00037886 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.11950995 0.00000793 -0.00000537 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.18930433 0.00004669 -0.00005606 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.13408410 -0.00030038 0.00024329 -0.00000007 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.20387849 0.00005764 -0.00003912 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.14560879 -0.00066378 0.00056087 -0.00000037 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.21540318 0.00085945 -0.00090484 -0.00000078 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.16780451 -0.00035762 0.00033116 -0.00000012 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.23759890 0.00017484 -0.00019614 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18093235 0.00004455 -0.00003865 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.25072674 -0.00010802 0.00012030 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19200200 -0.00118847 0.00124465 -0.00000148 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26179638 0.00094844 -0.00110943 -0.00000105 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.19645943 -0.00041599 0.00047007 -0.00000020 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.26625382 0.00050524 -0.00061045 -0.00000031 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20602732 -0.00036490 0.00035268 -0.00000013 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.27582170 0.00014542 -0.00012848 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.21934193 -0.00027205 0.00029946 -0.00000008 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.28913632 0.00030539 -0.00034136 -0.00000010 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23289064 0.00025071 -0.00030627 -0.00000008 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.23664274 0.00002087 -0.00003550 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.25435967 -0.00056709 0.00068351 -0.00000039 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27437536 0.00060622 -0.00076476 -0.00000046 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.016 0.29922549 -0.00029441 0.00037995 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01190758 -0.00006179 0.00000486 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.08170196 -0.00012793 0.00006775 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.03821478 0.00005476 -0.00001356 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10800917 0.00025760 -0.00017505 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.04957683 -0.00000859 -0.00000137 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.11937122 -0.00051075 0.00035375 -0.00000018 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07033205 0.00016280 -0.00007582 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.14012644 0.00017033 -0.00014030 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08085807 0.00055202 -0.00028488 -0.00000016 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.15065245 0.00042835 -0.00035726 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10735197 -0.00011448 0.00007726 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.17714635 -0.00015682 0.00015474 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12192612 0.00025819 -0.00018989 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.19172051 0.00053843 -0.00055508 -0.00000030 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.13345081 0.00053628 -0.00042885 -0.00000023 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.20324520 0.00074626 -0.00076050 -0.00000057 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.15564653 0.00005587 -0.00006231 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.22544092 0.00010301 -0.00011151 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.16877437 0.00012862 -0.00012637 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.23856876 0.00009318 -0.00010656 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.17984402 -0.00006966 0.00008103 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.24963840 0.00063281 -0.00071787 -0.00000045 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.18430145 0.00040054 -0.00040365 -0.00000016 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.25409584 0.00059755 -0.00068243 -0.00000041 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19386934 -0.00005291 0.00007593 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26366372 0.00009086 -0.00006499 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.20718395 0.00032824 -0.00035210 -0.00000012 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.27697834 0.00076255 -0.00092182 -0.00000070 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22073266 -0.00030580 0.00033421 -0.00000010 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29052705 -0.00036802 0.00045402 -0.00000017 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22448476 0.00005662 -0.00006439 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29427914 -0.00032822 0.00043152 -0.00000014 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.24220169 0.00036749 -0.00041547 -0.00000015 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26221738 0.00022354 -0.00026859 -0.00000006 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.28706751 -0.00010266 0.00012581 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.24818943 -0.00026442 0.00034515 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.27881075 -0.00017806 0.00023704 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.23885079 0.00017974 -0.00019766 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.26947212 0.00008091 -0.00009113 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.22951216 -0.00023921 0.00029557 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.013 In1.013 0.29930655 0.00008295 -0.00013335 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26013349 -0.00038805 0.00050147 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.28846264 -0.00012949 0.00016554 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28053860 0.00026916 -0.00035298 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20669381 0.00023221 -0.00025829 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.27648819 0.00061779 -0.00072531 -0.00000045 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23731513 0.00021867 -0.00025646 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28705269 0.00031075 -0.00040945 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19735517 0.00017102 -0.00019045 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.26714956 -0.00023660 0.00029087 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22797650 -0.00024732 0.00029520 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.013 0.29777088 -0.00000342 -0.00000465 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27771406 -0.00020002 0.00024146 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16519819 0.00040787 -0.00038608 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.23499257 0.00043946 -0.00049332 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19581951 -0.00015766 0.00017777 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.26561390 0.00002694 -0.00001420 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24555707 -0.00057192 0.00068663 -0.00000039 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27162992 0.00026309 -0.00034458 -0.00000009 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29888906 -0.00052426 0.00065997 -0.00000035 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27412783 0.00004403 -0.00005879 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26620379 -0.00025783 0.00032879 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29682511 0.00002641 -0.00001083 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19235900 -0.00023180 0.00024490 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26215338 0.00008557 -0.00009762 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22298032 -0.00022716 0.00026951 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29277471 0.00030474 -0.00037489 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27271788 -0.00026210 0.00034038 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.012 0.29879073 0.00004636 -0.00005978 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18302036 0.00012240 -0.00012580 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25281475 -0.00010597 0.00012859 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21364169 0.00024464 -0.00027931 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28343607 -0.00024651 0.00030434 -0.00000008 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26337925 0.00012267 -0.00014460 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.28945210 0.00021897 -0.00029582 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15086338 -0.00019838 0.00017631 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.22065776 -0.00006823 0.00008151 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18148470 0.00022811 -0.00023971 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.25127909 0.00006797 -0.00008503 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23122226 0.00050265 -0.00058597 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25729511 -0.00013984 0.00017584 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28455425 0.00031929 -0.00039724 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29210032 0.00053291 -0.00068381 -0.00000036 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29835782 0.00004327 -0.00007212 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13652857 -0.00002365 0.00002254 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.20632295 0.00006796 -0.00007534 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16714989 -0.00022102 0.00021457 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.23694428 0.00004602 -0.00004508 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21688745 -0.00033564 0.00038494 -0.00000013 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.28668184 0.00006167 -0.00007810 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24296030 -0.00004393 0.00005645 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27021944 -0.00005568 0.00007032 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.27776551 -0.00019507 0.00024511 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28402301 -0.00011616 0.00015195 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24260245 0.00003026 -0.00004285 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27322377 -0.00009737 0.00010869 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23467841 -0.00019334 0.00023517 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26529973 -0.00000229 0.00002388 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16083362 -0.00023743 0.00022361 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23062800 0.00060995 -0.00067236 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19145494 -0.00028925 0.00031113 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26124933 0.00078948 -0.00090992 -0.00000072 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24119250 -0.00022538 0.00028106 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26726535 0.00010118 -0.00013651 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29452449 0.00034069 -0.00043379 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15149498 0.00019607 -0.00017855 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22128937 -0.00034933 0.00039950 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18211631 0.00031004 -0.00031352 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25191069 -0.00068614 0.00080815 -0.00000055 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23185387 0.00008508 -0.00009298 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25792672 0.00020366 -0.00026996 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28518586 -0.00027471 0.00035619 -0.00000010 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29273192 0.00014166 -0.00018485 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29898943 -0.00005369 0.00007468 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11933800 -0.00011268 0.00007927 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.18913238 0.00041902 -0.00041163 -0.00000017 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14995932 0.00034901 -0.00031130 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.21975371 0.00005182 -0.00004675 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19969688 0.00039821 -0.00042802 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.26949127 -0.00040085 0.00047399 -0.00000019 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22576973 -0.00018510 0.00020719 -0.00000004 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29556412 0.00017870 -0.00023261 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25302887 0.00010380 -0.00011733 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26057494 0.00041526 -0.00051193 -0.00000021 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26683244 -0.00008542 0.00009164 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29026787 0.00076183 -0.00096589 -0.00000074 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10500319 -0.00009013 0.00006358 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.17479757 0.00009599 -0.00009452 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13562451 -0.00036272 0.00029782 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20541890 0.00029900 -0.00030894 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18536207 -0.00037434 0.00039324 -0.00000015 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.25515646 0.00037907 -0.00044885 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21143492 0.00000489 0.00000007 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.28122931 0.00006576 -0.00009616 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23869406 0.00007046 -0.00008200 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24624013 -0.00021039 0.00025164 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25249763 0.00000425 0.00000382 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27593306 -0.00052238 0.00064838 -0.00000034 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29657448 0.00027868 -0.00035223 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07347781 -0.00009463 0.00004867 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.14327219 0.00027184 -0.00022942 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10409913 -0.00030178 0.00019819 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.17389352 0.00060726 -0.00055868 -0.00000034 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15383669 -0.00023827 0.00022457 -0.00000005 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.22363108 0.00035548 -0.00040759 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.17990954 0.00005229 -0.00005096 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.24970393 -0.00004715 0.00002035 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.20716868 0.00013831 -0.00015299 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.27696306 -0.00038677 0.00045533 -0.00000018 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.21471475 -0.00011731 0.00013148 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.28450913 0.00016828 -0.00020043 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22097225 0.00006633 -0.00006914 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.29076664 -0.00011325 0.00013778 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24440768 -0.00038576 0.00044792 -0.00000017 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26504910 0.00019120 -0.00023543 -0.00000005 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27016202 -0.00016013 0.00019220 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23044447 -0.00008072 0.00009306 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26106579 -0.00007925 0.00009177 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22252043 0.00004573 -0.00004945 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29231482 0.00041872 -0.00056501 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25314175 -0.00006453 0.00008226 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14867564 -0.00000355 0.00000878 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.21847002 0.00063101 -0.00068796 -0.00000043 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17929696 -0.00008246 0.00009279 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.24909135 0.00063735 -0.00071782 -0.00000046 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22903452 0.00003134 -0.00003342 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.012 0.29882891 -0.00019464 0.00021186 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25510737 0.00002987 -0.00004672 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28236651 0.00002742 -0.00004579 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.28991258 0.00007052 -0.00009420 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29617008 -0.00013174 0.00017454 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13933700 0.00025226 -0.00021866 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20913139 -0.00026893 0.00031254 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16995833 0.00009017 -0.00008623 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.23975271 -0.00050231 0.00058222 -0.00000029 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21969589 -0.00007562 0.00008348 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28949028 0.00031131 -0.00034582 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24576874 0.00009092 -0.00012090 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27302788 -0.00045521 0.00058064 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28057394 -0.00007623 0.00009692 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28683145 0.00006185 -0.00006544 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10718002 0.00023933 -0.00016435 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17697440 0.00053795 -0.00051692 -0.00000028 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13780134 0.00013462 -0.00010747 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20759573 0.00014674 -0.00013698 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18753890 -0.00024214 0.00024439 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25733329 -0.00049572 0.00054806 -0.00000027 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21361175 0.00009125 -0.00011540 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28340614 0.00024875 -0.00032359 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24087089 -0.00038190 0.00045014 -0.00000017 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24841696 -0.00026045 0.00030844 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25467446 0.00024075 -0.00027208 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27810989 0.00000333 -0.00000059 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29875131 0.00046694 -0.00058342 -0.00000027 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09284521 -0.00012696 0.00007841 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16263959 0.00001586 -0.00001313 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12346653 -0.00013328 0.00010070 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19326092 0.00020939 -0.00021441 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17320409 0.00011640 -0.00010820 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24299848 0.00026908 -0.00030811 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.19927694 -0.00002334 0.00002941 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.26907133 0.00001270 -0.00002256 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22653608 0.00023293 -0.00026991 -0.00000006 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29633046 0.00008420 -0.00011149 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23408215 0.00016767 -0.00019463 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24033965 -0.00016255 0.00017786 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26377508 -0.00008385 0.00010176 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28441650 -0.00033377 0.00041211 -0.00000014 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28952942 -0.00026123 0.00034295 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06131983 -0.00010677 0.00004471 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13111421 0.00039465 -0.00030864 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09194115 -0.00011429 0.00006986 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16173554 0.00067127 -0.00059346 -0.00000040 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14167871 0.00007525 -0.00005600 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21147310 -0.00005075 0.00003542 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16775156 -0.00001433 0.00000913 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.23754595 -0.00000209 -0.00003174 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19501070 0.00018556 -0.00020088 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26480508 -0.00062935 0.00074499 -0.00000047 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20255677 0.00012944 -0.00013871 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27235115 -0.00010850 0.00013276 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20881427 -0.00017014 0.00017910 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.27860866 0.00034514 -0.00039110 -0.00000013 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23224970 -0.00006562 0.00007495 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25289112 -0.00029091 0.00034612 -0.00000010 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25800404 -0.00019511 0.00023950 -0.00000005 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29688739 -0.00010303 0.00012793 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.04916185 0.00004019 -0.00001258 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.11895623 0.00035846 -0.00026139 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07978317 0.00001191 -0.00000389 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.14957756 0.00038169 -0.00031550 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.12952073 -0.00008698 0.00007006 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.19931512 -0.00024573 0.00022962 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.15559358 0.00002976 -0.00003347 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.22538797 0.00006927 -0.00009977 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.18285272 -0.00007119 0.00006621 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.25264710 -0.00057303 0.00067954 -0.00000039 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19039879 -0.00004770 0.00004777 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.26019317 -0.00025994 0.00030883 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19665629 0.00004936 -0.00004928 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.26645068 0.00038500 -0.00042055 -0.00000016 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22009172 -0.00000167 -0.00000030 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.28988611 0.00025791 -0.00029120 -0.00000008 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24073314 0.00010245 -0.00011901 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.24584606 0.00010444 -0.00012554 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28472941 0.00006047 -0.00007661 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29180076 0.00007533 -0.00009482 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24886793 0.00028264 -0.00036834 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27948925 0.00006725 -0.00013225 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19355297 -0.00099466 0.00108063 -0.00000107 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.26334735 0.00274157 -0.00330381 -0.00000906 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22417429 -0.00068945 0.00080207 -0.00000055 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29396868 0.00194766 -0.00237413 -0.00000462 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27391185 -0.00072274 0.00108596 -0.00000078 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29998470 -0.00017434 0.00021581 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23248450 0.00108984 -0.00129455 -0.00000141 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26310582 0.00005070 -0.00012692 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17716954 -0.00004711 0.00004047 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24696393 -0.00083488 0.00093194 -0.00000078 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20779086 -0.00022292 0.00024499 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27758525 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Mu2.0001 Se2.014 In2.008 In2.005 0.19425958 0.00065000 -0.00069871 -0.00000045 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26405396 0.00036408 -0.00054110 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22488090 -0.00000554 -0.00003616 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29467529 -0.00038125 0.00036309 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27461846 -0.00027789 0.00044822 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.13894462 -0.00022586 0.00020253 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.20873901 0.00021152 -0.00029021 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.16956594 -0.00038851 0.00039575 -0.00000015 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.23936033 0.00070603 -0.00085531 -0.00000060 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21930350 -0.00048181 0.00069375 -0.00000033 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.28909789 0.00019140 -0.00042535 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24537635 0.00010057 -0.00011563 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27263549 0.00029701 -0.00040994 -0.00000012 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28018156 0.00002338 -0.00001402 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28643907 0.00029290 -0.00030778 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12256119 0.00071206 -0.00051013 -0.00000036 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19235558 -0.00028337 0.00031772 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15318252 -0.00054988 0.00054623 -0.00000030 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22297690 0.00014104 -0.00013331 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20292008 -0.00115525 0.00131718 -0.00000152 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27271446 0.00013685 -0.00011473 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22899293 0.00063330 -0.00081107 -0.00000051 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29878731 -0.00024518 0.00033578 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.25625206 -0.00134335 0.00157563 -0.00000212 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.26379813 0.00062646 -0.00074600 -0.00000047 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27005564 0.00052092 -0.00053552 -0.00000028 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29349106 -0.00098897 0.00125275 -0.00000124 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.08433627 0.00017875 -0.00007881 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.15413066 -0.00002938 0.00001458 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.11495760 -0.00025211 0.00020155 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.18475198 0.00014361 -0.00014548 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.16469516 -0.00056182 0.00060279 -0.00000034 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.23448954 0.00012101 -0.00017129 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19076801 0.00011788 -0.00012212 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26056239 -0.00003696 0.00003858 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.21802714 -0.00042869 0.00045770 -0.00000020 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.28782153 0.00000670 0.00000155 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.22557321 0.00021859 -0.00023735 -0.00000005 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.29536760 0.00006864 -0.00008675 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.23183072 0.00031584 -0.00030326 -0.00000010 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.25526614 -0.00007585 0.00009401 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.27590756 -0.00026980 0.00032288 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28102049 0.00044815 -0.00058081 -0.00000026 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24819097 -0.00035970 0.00041326 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27881230 0.00034740 -0.00041303 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17693242 0.00029503 -0.00028751 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24672680 -0.00029498 0.00031292 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20755374 -0.00010918 0.00009781 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27734813 0.00002887 -0.00000783 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25729130 -0.00018515 0.00022150 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28336415 0.00009789 -0.00012351 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12161746 0.00052964 -0.00040514 -0.00000021 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19141185 0.00090718 -0.00090976 -0.00000083 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15223878 0.00058662 -0.00053027 -0.00000031 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22203317 -0.00060987 0.00068050 -0.00000042 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20197634 0.00018041 -0.00022411 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27177073 -0.00096202 0.00115956 -0.00000112 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22804919 0.00019845 -0.00023754 -0.00000005 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29784358 0.00051291 -0.00063490 -0.00000033 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25530833 -0.00076606 0.00093844 -0.00000072 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26285440 0.00063698 -0.00080133 -0.00000051 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26911191 0.00007572 -0.00008429 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29254733 0.00081751 -0.00103101 -0.00000084 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10523403 0.00091926 -0.00059880 -0.00000055 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17502842 -0.00012151 0.00012584 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13585536 -0.00087884 0.00071267 -0.00000063 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20564974 -0.00010055 0.00008691 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18559292 -0.00176457 0.00178395 -0.00000315 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25538730 -0.00007786 0.00009360 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21166577 0.00051645 -0.00055508 -0.00000029 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28146015 -0.00002575 0.00004971 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23892490 -0.00175350 0.00204533 -0.00000359 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24647097 0.00184937 -0.00218566 -0.00000404 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25272848 0.00054369 -0.00057244 -0.00000031 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27616390 -0.00144489 0.00179991 -0.00000260 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29680532 -0.00178749 0.00226737 -0.00000405 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.06700911 0.00050579 -0.00021863 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.13680350 0.00009990 -0.00007561 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09763044 -0.00025679 0.00015452 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16742482 -0.00016588 0.00014687 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.14736800 -0.00088470 0.00075207 -0.00000067 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.21716238 -0.00022595 0.00024635 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17344085 0.00024690 -0.00023060 -0.00000006 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24323523 0.00008040 -0.00008761 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20069998 -0.00104668 0.00111276 -0.00000116 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27049437 -0.00004035 0.00004226 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.20824605 0.00102660 -0.00112350 -0.00000115 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.27804044 -0.00026526 0.00032473 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21450356 0.00059661 -0.00060974 -0.00000036 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28429794 0.00012676 -0.00014961 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23793898 -0.00045092 0.00052274 -0.00000024 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25858040 -0.00109741 0.00133598 -0.00000147 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26369333 0.00077832 -0.00095870 -0.00000075 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.04968195 0.00150145 -0.00048847 -0.00000073 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.11947634 0.00015876 -0.00011615 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08030328 -0.00108127 0.00055820 -0.00000060 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.15009766 0.00016899 -0.00013425 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13004084 -0.00199897 0.00155888 -0.00000312 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.19983522 0.00021870 -0.00024942 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.15611369 0.00095865 -0.00086079 -0.00000083 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.22590807 0.00004566 -0.00005834 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.18337282 -0.00204456 0.00204875 -0.00000419 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.25316721 -0.00026037 0.00029862 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19091889 0.00003629 -0.00002953 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.26071328 -0.00005344 0.00006067 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.19717640 0.00096640 -0.00093619 -0.00000090 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.26697078 -0.00011177 0.00013951 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22061182 -0.00220915 0.00248641 -0.00000549 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.29040621 -0.00002536 0.00004804 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24125324 -0.00003595 0.00005527 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.24636617 0.00225570 -0.00270258 -0.00000610 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.28524951 0.00040696 -0.00049928 -0.00000020 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29232086 0.00039341 -0.00051005 -0.00000020 VJAIM 1 Mu1.0001 Se1.024 In1.010 In1.009 0.27673318 0.00000832 -0.00001771 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.009 0.26880914 0.00000542 0.00002531 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.011 In1.009 0.29511635 0.00003412 -0.00006949 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.010 0.18845258 -0.00009698 0.00005290 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.011 In1.010 0.21475978 0.00002806 -0.00002294 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.011 In1.010 0.22612183 -0.00004106 0.00003872 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.011 In1.010 0.24687705 0.00001014 0.00000035 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.011 In1.010 0.25740307 0.00002798 -0.00003815 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.011 In1.010 0.28389697 -0.00004940 0.00001761 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.011 In1.010 0.29847113 0.00006348 -0.00001592 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.009 0.19496435 -0.00001560 0.00001687 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.009 0.22127155 0.00001446 -0.00001757 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.009 0.23263360 -0.00018237 0.00019925 -0.00000004 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.009 0.25338882 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In1.014 0.28455425 -0.00032482 0.00040211 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29210032 -0.00023667 0.00030198 -0.00000007 VJAIM 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29835782 0.00018760 -0.00023536 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24260245 -0.00003090 0.00003797 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27322377 0.00001121 -0.00002654 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23467841 0.00028346 -0.00032517 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26529973 -0.00015950 0.00018948 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16083362 0.00024649 -0.00022122 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23062800 -0.00041795 0.00045361 -0.00000019 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19145494 -0.00004226 0.00005588 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26124933 0.00029808 -0.00034284 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24119250 0.00000029 0.00000876 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26726535 0.00004735 -0.00006451 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29452449 -0.00034812 0.00043426 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15149498 -0.00009193 0.00008639 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22128937 0.00011808 -0.00013041 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18211631 0.00003732 -0.00002513 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25191069 -0.00007990 0.00008076 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23185387 0.00007249 -0.00009182 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25792672 -0.00016079 0.00018340 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28518586 -0.00001036 -0.00000034 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29273192 0.00002074 -0.00001928 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29898943 -0.00003121 0.00003518 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11933800 0.00039116 -0.00027816 -0.00000011 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.18913238 -0.00049854 0.00048798 -0.00000024 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14995932 0.00040581 -0.00034641 -0.00000014 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.21975371 0.00045829 -0.00049045 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19969688 -0.00008655 0.00008116 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.014 0.26949127 0.00093362 -0.00109567 -0.00000102 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22576973 0.00008968 -0.00010378 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29556412 -0.00046879 0.00057907 -0.00000027 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25302887 -0.00056557 0.00066376 -0.00000038 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26057494 -0.00027171 0.00033135 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26683244 -0.00000487 0.00000886 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29026787 0.00031783 -0.00039501 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In1.015 0.27593306 -0.00013244 0.00016449 -0.00000002 VJAIM 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29657448 0.00004121 -0.00005633 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23044447 -0.00004040 0.00004718 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26106579 -0.00007089 0.00007238 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22252043 -0.00008601 0.00009594 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29231482 -0.00060234 0.00071625 -0.00000043 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25314175 -0.00005482 0.00007952 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.14867564 -0.00016688 0.00014043 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.21847002 -0.00026910 0.00028289 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.17929696 -0.00021203 0.00021613 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.24909135 0.00012133 -0.00014890 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.22903452 0.00003100 -0.00003477 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.012 0.29882891 -0.00062587 0.00076475 -0.00000048 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25510737 0.00002598 -0.00003844 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28236651 0.00027160 -0.00033303 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.28991258 0.00011083 -0.00014033 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29617008 -0.00016063 0.00021751 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13933700 0.00022347 -0.00018790 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.20913139 0.00005736 -0.00004748 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16995833 0.00019881 -0.00018191 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.23975271 -0.00000198 -0.00000333 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21969589 -0.00014048 0.00015182 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.28949028 0.00024063 -0.00031514 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24576874 0.00014411 -0.00017778 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27302788 -0.00038162 0.00048855 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28057394 -0.00027510 0.00035588 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28683145 0.00022633 -0.00028230 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10718002 0.00018843 -0.00012555 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17697440 -0.00037391 0.00035624 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13780134 0.00034255 -0.00028174 -0.00000010 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20759573 0.00037360 -0.00039359 -0.00000015 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18753890 -0.00014403 0.00014923 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25733329 0.00049500 -0.00057752 -0.00000029 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21361175 0.00000643 -0.00000909 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28340614 -0.00033821 0.00041936 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In1.015 0.19927694 -0.00003350 0.00003497 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.26907133 -0.00001081 -0.00000043 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22653608 0.00034975 -0.00040124 -0.00000014 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29633046 -0.00013114 0.00015341 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23408215 0.00015868 -0.00018686 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24033965 -0.00029637 0.00034586 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26377508 -0.00026904 0.00032085 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28441650 -0.00044520 0.00056406 -0.00000025 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.28952942 -0.00038475 0.00048171 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06131983 -0.00019017 0.00007382 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13111421 0.00019021 -0.00014315 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09194115 -0.00028199 0.00016121 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In1.016 0.23224970 -0.00025020 0.00027990 -0.00000007 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25289112 -0.00037484 0.00045025 -0.00000017 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25800404 -0.00039690 0.00046774 -0.00000019 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29688739 -0.00016113 0.00021139 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24886793 -0.00076791 0.00090391 -0.00000069 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27948925 -0.00040906 0.00053168 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23248450 -0.00070145 0.00081550 -0.00000057 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26310582 -0.00036797 0.00047141 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17716954 0.00101594 -0.00097114 -0.00000099 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24696393 -0.00100196 0.00110864 -0.00000111 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20779086 0.00023472 -0.00021622 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27758525 -0.00024197 0.00028952 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In2.006 0.16956594 -0.00015162 0.00016685 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.23936033 0.00032212 -0.00036019 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.21930350 0.00020418 -0.00026287 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.28909789 -0.00007247 0.00008187 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24537635 0.00014501 -0.00018635 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27263549 -0.00078234 0.00098656 -0.00000077 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28018156 -0.00020435 0.00025995 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28643907 -0.00023547 0.00027962 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12256119 -0.00009447 0.00006142 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19235558 0.00008720 -0.00008039 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15318252 -0.00014547 0.00010660 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22297690 0.00018526 -0.00022204 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20292008 -0.00017821 0.00019334 -0.00000003 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27271446 0.00007441 -0.00009344 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.22899293 -0.00026207 0.00028988 -0.00000008 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.007 0.29878731 0.00022631 -0.00032473 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.25625206 0.00006694 -0.00009469 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.26379813 0.00013315 -0.00017002 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27005564 0.00059663 -0.00072615 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29349106 -0.00001161 0.00002262 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24819097 0.00078268 -0.00095350 -0.00000075 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27881230 -0.00066818 0.00083887 -0.00000056 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17693242 -0.00030999 0.00033612 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24672680 -0.00041432 0.00042467 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20755374 0.00001004 -0.00002538 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27734813 0.00016585 -0.00016526 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25729130 -0.00032586 0.00036748 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28336415 0.00007934 -0.00007842 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12161746 -0.00111191 0.00081715 -0.00000091 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19141185 0.00143758 -0.00143817 -0.00000207 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15223878 -0.00067774 0.00058977 -0.00000040 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22203317 -0.00085500 0.00093453 -0.00000080 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20197634 0.00027770 -0.00029743 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27177073 -0.00158279 0.00191978 -0.00000304 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22804919 -0.00059672 0.00068245 -0.00000041 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29784358 0.00097386 -0.00122959 -0.00000120 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25530833 0.00142039 -0.00172177 -0.00000245 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26285440 0.00083957 -0.00105057 -0.00000088 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26911191 -0.00028689 0.00035171 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29254733 -0.00042543 0.00051450 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10523403 0.00057004 -0.00035571 -0.00000020 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17502842 0.00001174 0.00000082 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13585536 -0.00001704 -0.00000220 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20564974 0.00001222 -0.00002071 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18559292 0.00008693 -0.00009806 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25538730 0.00011460 -0.00015139 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21166577 0.00041045 -0.00043180 -0.00000018 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28146015 -0.00001559 0.00002838 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.23892490 -0.00032527 0.00036120 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24647097 -0.00030544 0.00036598 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25272848 0.00045816 -0.00053979 -0.00000025 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27616390 -0.00010622 0.00009686 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29680532 0.00070904 -0.00089368 -0.00000063 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.06700911 0.00014664 -0.00005453 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.13680350 0.00025050 -0.00019539 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09763044 -0.00024983 0.00014630 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16742482 -0.00014292 0.00012958 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.14736800 0.00019919 -0.00018596 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.21716238 -0.00026290 0.00028513 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17344085 0.00017301 -0.00015114 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24323523 0.00014952 -0.00017589 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20069998 0.00021769 -0.00025833 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27049437 -0.00028171 0.00033314 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.20824605 -0.00007426 0.00007083 -0.00000001 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.27804044 -0.00037867 0.00045404 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21450356 -0.00040254 0.00046028 -0.00000019 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28429794 0.00020541 -0.00024903 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23793898 -0.00035442 0.00038850 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.25858040 0.00072157 -0.00086308 -0.00000062 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26369333 0.00015468 -0.00015465 -0.00000002 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9904 1.9900 1.9890 1.9890 1.9876 1.9873 1 FE1 1s 0.0235 0.4147 0.0046 0.0201 0.0067 0.0918 0.0167 0.0312 -0.0054 0.0518 2 FE1 1s 0.0412 0.7279 0.0076 0.0339 0.0120 0.1712 0.0293 0.0563 -0.0096 0.0958 3 FE1 1s 0.0255 0.4877 0.0077 0.0422 0.0117 0.1405 0.0323 0.0563 -0.0115 0.0931 4 FE1 1s 0.0123 0.0272 -0.0154 0.0382 -0.0266 -0.0272 -0.0412 -0.0301 0.0121 0.0762 5 FE1 1s 0.0006 0.0058 0.1270 -0.0971 0.0850 -0.1244 0.0964 0.0452 -0.0472 -0.1831 6 FE1 1s 0.0070 -0.0085 0.0020 0.0140 0.0260 0.0313 -0.0045 -0.0220 -0.0325 0.0597 7 FE1 2px -0.0001 0.0000 -0.0006 0.0014 0.0650 -0.0054 0.0220 -0.0204 0.0453 -0.0324 8 FE1 2px -0.0004 0.0002 -0.0043 0.0095 0.4266 -0.0357 0.1453 -0.1348 0.3012 -0.2157 9 FE1 2px -0.0009 -0.0003 -0.0061 0.0071 0.2216 -0.0182 0.0713 -0.0660 0.1792 -0.1161 10 FE1 2px 0.0106 -0.0005 0.0509 -0.0005 0.0248 -0.0022 -0.0013 -0.0030 0.0109 0.0102 11 FE1 2px -0.0109 0.0049 -0.0503 -0.0148 0.1249 -0.0113 0.0625 -0.0505 -0.1493 0.0104 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0972 -0.0019 -0.0097 0.0020 0.0057 -0.0028 0.0390 13 FE1 2pz -0.0042 0.0056 0.0006 -0.6415 -0.0129 -0.0645 0.0133 0.0380 -0.0189 0.2610 14 FE1 2pz -0.0023 -0.0028 0.0009 -0.3408 -0.0059 -0.0113 0.0090 0.0268 -0.0139 0.1732 15 FE1 2pz -0.0125 0.0322 0.0060 -0.1019 0.0029 -0.1230 0.0285 0.0053 0.0190 -0.2340 16 FE1 2pz -0.0060 0.0329 -0.0236 -0.0518 -0.0582 -0.0907 -0.0301 -0.0097 0.0691 -0.1537 17 FE1 3d0 0.0119 -0.0059 0.0176 -0.0024 0.0032 -0.0477 0.0261 0.0255 0.0063 -0.0082 18 FE1 3d0 0.0063 0.0014 0.0076 0.0005 0.0039 -0.0152 0.0098 0.0080 -0.0016 0.0058 19 FE1 3d0 0.0147 -0.0125 -0.0303 0.0344 -0.0551 0.0674 -0.0784 -0.0390 0.0434 0.1089 20 FE1 3d1+ -0.0010 0.0006 -0.0015 -0.0015 0.0110 0.0031 0.0144 -0.0155 -0.0338 -0.0005 21 FE1 3d1+ -0.0013 0.0004 -0.0044 -0.0023 0.0262 0.0001 0.0189 -0.0175 -0.0432 0.0022 22 FE1 3d1+ -0.0177 -0.0008 -0.0883 -0.0026 0.1476 0.0054 0.0736 -0.0436 -0.1800 0.0418 23 FE1 3d2+ 0.0019 -0.0002 0.0074 0.0006 -0.0124 -0.0010 -0.0099 0.0078 0.0288 -0.0004 24 FE1 3d2+ 0.0020 -0.0002 0.0101 0.0007 -0.0226 -0.0005 -0.0129 0.0102 0.0353 -0.0039 25 FE1 3d2+ -0.0165 -0.0028 -0.0896 0.0107 -0.0154 0.0147 -0.0039 0.0167 0.0085 0.0086 26 FE1 4f0 -0.0001 -0.0001 0.0000 -0.0023 0.0001 -0.0003 0.0000 -0.0002 -0.0009 0.0014 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0013 0.0012 -0.0015 0.0014 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0000 -0.0002 0.0000 -0.0008 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0003 -0.0001 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4154 -0.0273 -0.0765 -0.0162 0.0027 0.0261 0.0407 0.0564 0.0047 -0.0406 31 FE2 1s 0.7402 -0.0487 -0.1339 -0.0320 0.0051 0.0501 0.0778 0.1067 0.0103 -0.0824 32 FE2 1s 0.4697 -0.0331 -0.0860 -0.0178 0.0036 0.0375 0.0684 0.0924 0.0063 -0.0500 33 FE2 1s 0.0322 0.0092 0.0015 0.0115 0.0117 -0.1038 -0.0220 -0.0489 -0.0209 -0.0006 34 FE2 1s -0.0106 -0.0076 -0.1258 0.0747 -0.0967 0.1190 -0.1016 -0.0466 0.0654 0.1368 35 FE2 1s -0.0023 0.0116 -0.0058 -0.0222 -0.0191 -0.0360 -0.0055 0.0026 0.0247 -0.0638 36 FE2 2px 0.0012 -0.0001 0.0100 0.0002 0.0188 -0.0047 -0.0620 0.0461 -0.0539 -0.0349 37 FE2 2px 0.0073 -0.0008 0.0638 0.0015 0.1239 -0.0307 -0.4106 0.3055 -0.3593 -0.2327 38 FE2 2px -0.0007 0.0000 0.0120 0.0009 0.0628 -0.0157 -0.2143 0.1612 -0.1781 -0.1184 39 FE2 2px 0.0014 -0.0002 0.0171 -0.0017 0.0479 -0.0057 -0.0095 0.0074 -0.0292 0.0158 40 FE2 2px 0.0465 -0.0043 0.2299 0.0007 -0.0126 -0.0041 -0.0238 -0.0024 0.0504 0.0136 41 FE2 2pz -0.0003 0.0006 0.0031 0.0090 -0.0022 -0.0449 0.0505 0.0616 -0.0046 0.0150 42 FE2 2pz -0.0017 0.0036 0.0203 0.0591 -0.0147 -0.2963 0.3344 0.4080 -0.0308 0.1003 43 FE2 2pz 0.0023 0.0014 0.0087 0.0347 -0.0070 -0.1526 0.1608 0.1959 -0.0187 0.0656 44 FE2 2pz -0.0288 0.0173 0.0069 -0.0185 0.0001 -0.1084 0.0951 0.0968 0.0123 -0.1502 45 FE2 2pz -0.0204 0.0069 -0.0132 -0.0021 -0.0218 -0.0161 0.0360 0.0575 0.0266 -0.0541 46 FE2 3d0 0.0024 0.0021 0.0014 0.0062 0.0003 -0.0020 -0.0023 -0.0036 -0.0008 0.0076 47 FE2 3d0 0.0019 0.0029 -0.0017 0.0027 -0.0016 -0.0091 -0.0043 -0.0061 0.0018 -0.0089 48 FE2 3d0 -0.0123 0.0195 0.0490 -0.0480 0.0213 -0.0793 0.0463 0.0189 -0.0029 -0.1289 49 FE2 3d1+ -0.0256 0.0026 -0.1243 -0.0003 0.0062 -0.0005 -0.0133 0.0191 -0.0081 -0.0081 50 FE2 3d1+ -0.0234 0.0025 -0.1147 -0.0007 0.0052 0.0001 -0.0070 0.0126 -0.0081 -0.0069 51 FE2 3d1+ -0.0448 0.0033 -0.2186 -0.0018 0.0497 0.0029 0.0397 -0.0043 -0.0887 -0.0034 52 FE2 3d2+ -0.0170 0.0016 -0.0837 -0.0004 0.0010 0.0003 -0.0072 0.0119 -0.0111 -0.0060 53 FE2 3d2+ -0.0157 0.0015 -0.0758 -0.0004 0.0034 0.0004 -0.0012 0.0076 -0.0118 -0.0046 54 FE2 3d2+ -0.0074 0.0025 -0.0463 0.0009 -0.0717 -0.0010 -0.0451 0.0204 0.0749 -0.0230 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0001 0.0006 -0.0003 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0003 -0.0003 0.0002 0.0002 0.0006 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0004 0.0002 -0.0009 -0.0003 0.0004 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0005 0.0001 0.0001 0.0000 0.0001 59 H1 1s 0.0044 0.0000 0.0136 0.0051 0.0223 -0.0422 -0.0466 0.0033 0.0491 0.0566 60 H1 1s 0.0170 -0.0004 0.0767 -0.0139 0.0456 -0.0081 0.0051 -0.0344 -0.0335 0.0127 61 H23 1s -0.0042 0.0015 -0.0165 0.0085 -0.0317 -0.0737 -0.0009 -0.0723 -0.0596 0.0042 62 H23 1s -0.0123 0.0038 -0.0769 -0.0215 -0.0495 -0.0138 -0.0411 -0.0128 0.0396 -0.0450 63 O1 1s -0.0002 -0.0181 0.0764 -0.0623 -0.1394 0.2051 0.1975 -0.0574 -0.1523 -0.1979 64 O1 1s 0.0094 0.0195 -0.0407 0.0702 0.2065 -0.2435 -0.2210 0.0564 0.1453 0.2467 65 O1 2px 0.0083 -0.0092 0.0662 -0.0196 -0.0154 0.0101 -0.0057 -0.0204 0.0302 0.0291 66 O1 2px -0.0005 -0.0083 0.0289 -0.0114 -0.0392 0.0197 0.0021 -0.0059 0.0346 0.0155 67 O1 2px -0.0162 0.0012 -0.0779 0.0135 -0.0625 -0.0057 -0.0215 0.0334 0.0641 -0.0009 68 O1 2pz 0.0221 0.0076 0.1254 0.0107 0.0240 -0.0076 0.0285 -0.0462 0.0450 0.0189 69 O1 2pz 0.0133 0.0063 0.0765 0.0075 0.0304 -0.0074 0.0321 -0.0417 0.0203 0.0141 70 O1 2pz 0.0468 -0.0243 0.1131 0.0685 -0.1056 0.1020 -0.1188 -0.0303 0.1265 0.1650 71 O1 3d0 -0.0001 0.0001 -0.0008 -0.0008 -0.0004 0.0020 0.0016 -0.0003 -0.0029 -0.0029 72 O1 3d1+ 0.0011 -0.0006 0.0027 0.0001 -0.0017 0.0001 -0.0022 0.0018 0.0010 0.0023 73 O1 3d2+ 0.0007 0.0006 0.0002 0.0026 0.0053 -0.0080 -0.0070 0.0018 0.0062 0.0080 74 O23 1s -0.0391 -0.0322 -0.0459 -0.1205 0.1818 0.3463 -0.0598 0.2672 0.2013 -0.0612 75 O23 1s 0.0370 0.0375 0.0043 0.1405 -0.2603 -0.4066 0.0578 -0.3014 -0.1997 0.0571 76 O23 2px 0.0127 0.0071 0.0230 0.0195 0.0334 -0.0097 -0.0056 0.0300 0.0092 0.0118 77 O23 2px 0.0075 0.0072 -0.0069 0.0136 0.0069 -0.0155 -0.0119 0.0180 0.0153 -0.0037 78 O23 2px -0.0377 0.0016 -0.2089 0.0021 -0.1397 0.0175 -0.0663 0.0614 0.1360 -0.0528 79 O23 2py 0.0265 0.0116 0.0532 0.0349 -0.0369 -0.0109 0.0392 0.0126 0.0271 0.0141 80 O23 2py 0.0213 0.0135 0.0224 0.0186 -0.0458 -0.0295 0.0249 -0.0054 0.0230 -0.0125 81 O23 2py 0.0041 -0.0017 0.0229 -0.0169 0.0362 0.0136 0.0166 -0.0113 -0.0269 -0.0088 82 O23 2pz -0.0394 0.0235 -0.0911 0.0208 -0.0270 -0.0139 -0.0555 -0.0001 -0.0371 -0.0333 83 O23 2pz -0.0267 0.0174 -0.0465 0.0176 -0.0353 -0.0126 -0.0538 0.0092 -0.0096 -0.0304 84 O23 2pz -0.0030 -0.0471 -0.2495 0.1387 0.0534 0.2314 -0.0810 -0.1278 -0.1477 0.3867 85 O23 3d2- 0.0008 0.0010 -0.0008 0.0045 -0.0050 -0.0118 0.0017 -0.0084 -0.0076 0.0017 86 O23 3d1- -0.0005 0.0010 0.0036 -0.0001 -0.0021 -0.0003 -0.0026 0.0014 0.0022 -0.0043 87 O23 3d0 0.0005 0.0001 0.0005 -0.0014 0.0008 0.0037 -0.0001 0.0026 0.0033 0.0001 88 O23 3d1+ -0.0006 0.0005 0.0005 0.0002 0.0001 -0.0001 0.0001 -0.0002 0.0001 -0.0018 89 O23 3d2+ -0.0004 -0.0006 0.0006 -0.0025 0.0048 0.0068 -0.0015 0.0052 0.0039 -0.0010 90 N12 1s 0.0007 0.0168 -0.0035 -0.0380 0.0403 -0.0505 0.0105 -0.0355 -0.0394 -0.0618 91 N12 2px -0.0013 -0.0362 0.0071 0.0890 -0.0975 0.1198 -0.0268 0.0833 0.0976 0.1480 92 N12 2px 0.0053 -0.0359 0.0278 0.0905 -0.1860 0.1189 -0.0720 0.0991 0.1880 0.1256 93 N12 2py -0.0028 -0.0629 0.0101 0.1548 -0.1754 0.2082 -0.0492 0.1469 0.1734 0.2550 94 N12 2py -0.0028 -0.0599 -0.0173 0.1476 -0.1741 0.2004 -0.0621 0.1285 0.1711 0.2481 95 N12 2pz -0.0020 -0.0510 0.0085 0.1245 -0.1434 0.1677 -0.0397 0.1199 0.1422 0.2052 96 N12 2pz -0.0007 -0.0647 0.0286 0.1600 -0.1520 0.2072 -0.0351 0.1433 0.1508 0.2651 97 N3 1s 0.0012 0.0079 0.0020 -0.0145 -0.0499 -0.0232 -0.0270 0.0079 0.0576 -0.0466 98 N3 2px 0.0028 0.0196 0.0042 -0.0396 -0.1326 -0.0632 -0.0712 0.0213 0.1546 -0.1278 99 N3 2px 0.0000 0.0121 0.0061 -0.0239 -0.1517 -0.0447 -0.0693 0.0454 0.1756 -0.1124 100 N3 2pz -0.0052 -0.0370 -0.0080 0.0733 0.2669 0.1182 0.1423 -0.0456 -0.3109 0.2467 101 N3 2pz -0.0109 -0.0476 -0.0262 0.0946 0.3311 0.1479 0.1800 -0.0517 -0.3870 0.3053 102 N45 1s 0.0265 -0.0019 0.0642 0.0006 0.0042 0.0073 -0.0391 -0.0458 0.0017 0.0315 103 N45 2px -0.0615 0.0050 -0.1598 -0.0020 -0.0107 -0.0195 0.0926 0.1111 -0.0050 -0.0814 104 N45 2px -0.0846 0.0091 -0.2800 -0.0077 0.0046 -0.0221 0.1090 0.0912 -0.0457 -0.0906 105 N45 2py -0.1082 0.0089 -0.2862 -0.0036 -0.0194 -0.0335 0.1621 0.1914 -0.0084 -0.1417 106 N45 2py -0.0931 0.0122 -0.2409 -0.0123 -0.0298 -0.0427 0.1231 0.1580 0.0104 -0.1419 107 N45 2pz 0.0885 -0.0074 0.2360 0.0029 0.0162 0.0263 -0.1305 -0.1537 0.0073 0.1146 108 N45 2pz 0.1010 -0.0063 0.2738 -0.0006 0.0102 0.0367 -0.1596 -0.1883 0.0182 0.1267 109 N6 1s -0.0085 0.0012 -0.0762 0.0000 -0.0035 0.0054 -0.0137 -0.0190 -0.0090 0.0062 110 N6 2px -0.0468 0.0059 -0.3795 0.0006 -0.0195 0.0280 -0.0672 -0.0883 -0.0451 0.0299 111 N6 2px -0.0589 0.0046 -0.4277 0.0063 -0.0305 0.0349 -0.0550 -0.0690 -0.0427 0.0271 112 N6 2pz -0.0340 0.0042 -0.2710 0.0003 -0.0145 0.0192 -0.0456 -0.0607 -0.0316 0.0197 113 N6 2pz -0.0377 0.0053 -0.2997 -0.0015 -0.0016 0.0240 -0.0475 -0.0773 -0.0510 0.0257 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9806 1.9748 1.9725 1.9722 1.9705 1.9678 1.0238 1.0158 1 FE1 1s -0.0355 0.0059 0.0059 -0.0012 -0.0520 -0.0025 -0.0013 -0.0241 0.0016 -0.0007 2 FE1 1s -0.0663 0.0048 0.0106 -0.0021 -0.1062 -0.0043 -0.0028 -0.0468 0.0036 -0.0019 3 FE1 1s -0.0618 0.0350 0.0020 -0.0036 -0.0780 -0.0075 -0.0015 -0.0555 0.0038 -0.0011 4 FE1 1s -0.0675 -0.0309 0.0644 0.0082 0.0948 0.0356 0.0030 0.1725 -0.0147 -0.0047 5 FE1 1s 0.2031 0.0679 -0.0214 -0.0771 -0.1910 -0.1063 0.0149 -0.3653 0.0165 0.0488 6 FE1 1s -0.0192 -0.0445 0.0004 0.0009 0.0004 -0.0063 0.0012 0.0193 -0.0029 0.0067 7 FE1 2px -0.0627 0.0002 -0.0002 0.0011 -0.0006 -0.0085 0.0148 0.0011 -0.0006 0.0005 8 FE1 2px -0.4172 0.0011 -0.0009 0.0074 -0.0039 -0.0586 0.1018 0.0074 -0.0046 0.0036 9 FE1 2px -0.2309 0.0011 -0.0010 0.0031 -0.0021 -0.0198 0.0485 0.0019 0.0020 -0.0045 10 FE1 2px 0.0146 -0.0008 -0.0077 0.0305 0.0055 0.0333 -0.0630 -0.0033 0.0273 0.0100 11 FE1 2px 0.0847 -0.0013 -0.0052 0.0296 -0.0014 -0.0116 -0.0045 0.0034 -0.0191 0.0177 12 FE1 2pz -0.0270 0.0135 0.0003 0.0001 0.0164 0.0001 0.0005 0.0028 0.0004 -0.0002 13 FE1 2pz -0.1804 0.0911 0.0023 0.0008 0.1131 0.0006 0.0031 0.0194 0.0027 -0.0017 14 FE1 2pz -0.1182 0.0529 0.0020 0.0008 0.0611 0.0015 0.0012 0.0212 0.0001 0.0001 15 FE1 2pz 0.1594 0.0508 -0.0226 -0.0049 -0.0472 -0.0271 -0.0002 -0.1601 0.0039 0.0011 16 FE1 2pz 0.0570 -0.0029 0.0013 0.0122 0.0224 0.0211 -0.0051 0.0170 0.0015 -0.0175 17 FE1 3d0 0.0143 -0.0328 0.8030 0.0045 -0.0270 0.0088 0.0121 0.1902 0.0282 -0.0089 18 FE1 3d0 0.0021 -0.0231 0.3180 0.0018 -0.0099 0.0036 0.0057 0.0825 0.0060 0.0007 19 FE1 3d0 -0.1179 -0.1260 0.0510 0.0176 0.0191 0.0387 -0.0065 0.1436 0.0025 -0.0172 20 FE1 3d1+ 0.0077 0.0024 -0.0617 0.0157 0.0007 -0.0284 0.0519 -0.0140 0.5822 -0.2165 21 FE1 3d1+ 0.0163 0.0003 -0.0261 0.0069 -0.0002 -0.0254 0.0271 -0.0041 0.1873 -0.0674 22 FE1 3d1+ 0.0786 0.0127 0.0054 0.0023 -0.0029 -0.0166 0.0360 -0.0057 -0.0605 0.0336 23 FE1 3d2+ -0.0050 -0.0007 0.0049 0.0255 0.0012 -0.0024 -0.0504 -0.0024 0.2053 0.5895 24 FE1 3d2+ -0.0109 -0.0008 0.0035 0.0198 0.0001 -0.0044 -0.0298 -0.0007 0.0684 0.1789 25 FE1 3d2+ -0.0311 0.0099 0.0004 0.0140 0.0022 0.0473 -0.0180 -0.0125 0.0007 -0.0431 26 FE1 4f0 -0.0002 0.0007 -0.0011 0.0001 0.0007 0.0000 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ 0.0025 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0013 0.0000 -0.0002 -0.0003 28 FE1 4f2+ -0.0004 -0.0001 0.0000 -0.0009 -0.0001 0.0008 0.0021 0.0000 -0.0001 0.0004 29 FE1 4f3+ -0.0002 0.0004 -0.0003 0.0001 0.0009 0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s 0.0216 0.0705 -0.0215 -0.0013 -0.0314 0.0020 -0.0021 0.0574 -0.0006 -0.0008 31 FE2 1s 0.0449 0.1362 -0.0458 -0.0016 -0.0671 0.0050 -0.0045 0.1212 -0.0010 -0.0018 32 FE2 1s 0.0259 0.1283 -0.0250 0.0014 -0.0418 0.0052 -0.0037 0.0969 -0.0026 -0.0008 33 FE2 1s 0.0197 -0.0251 0.0595 -0.0293 0.0616 -0.0438 0.0151 -0.3601 0.0142 0.0073 34 FE2 1s -0.1813 -0.0691 -0.0101 0.0853 0.1445 0.1103 -0.0216 0.4177 -0.0132 -0.0510 35 FE2 1s 0.0273 0.0083 -0.0020 -0.0016 0.0029 0.0075 -0.0001 -0.0225 0.0005 -0.0053 36 FE2 2px -0.0393 0.0016 0.0010 0.0267 0.0003 0.0116 -0.0013 -0.0019 0.0007 0.0007 37 FE2 2px -0.2621 0.0107 0.0069 0.1844 0.0018 0.0800 -0.0091 -0.0129 0.0048 0.0055 38 FE2 2px -0.1335 0.0058 0.0035 0.0797 0.0008 0.0388 -0.0019 -0.0041 -0.0044 -0.0066 39 FE2 2px 0.0318 0.0014 0.0001 -0.1369 -0.0044 -0.0739 0.0420 0.0063 -0.0233 0.0092 40 FE2 2px 0.0056 -0.0097 -0.0033 -0.0706 -0.0005 -0.0681 -0.0158 0.0028 0.0273 0.0345 41 FE2 2pz -0.0118 -0.0596 -0.0141 0.0007 -0.0124 0.0015 -0.0009 0.0129 0.0001 -0.0001 42 FE2 2pz -0.0790 -0.4006 -0.0962 0.0052 -0.0860 0.0106 -0.0060 0.0899 0.0007 -0.0004 43 FE2 2pz -0.0485 -0.2264 -0.0415 0.0024 -0.0330 0.0053 -0.0024 0.0462 -0.0012 0.0010 44 FE2 2pz 0.1009 0.2613 0.0300 -0.0048 0.0312 -0.0315 0.0052 -0.1972 0.0062 -0.0045 45 FE2 2pz 0.0145 0.1310 -0.0014 0.0055 0.0241 0.0240 -0.0006 0.0285 -0.0029 -0.0102 46 FE2 3d0 -0.0036 -0.0030 0.0281 0.0030 0.0411 0.0055 0.0002 0.0560 0.1892 -0.1237 47 FE2 3d0 0.0051 -0.0039 0.0112 0.0016 0.0236 0.0028 0.0010 0.0175 0.0508 -0.0334 48 FE2 3d0 0.1116 0.0822 0.0070 0.0016 -0.0152 -0.0522 -0.0031 -0.0383 0.0074 0.0184 49 FE2 3d1+ -0.0045 0.0029 -0.0001 -0.0784 -0.0003 -0.0138 -0.0031 0.0115 0.5689 0.2799 50 FE2 3d1+ -0.0032 0.0015 0.0013 -0.0335 -0.0004 0.0072 0.0022 0.0056 0.1271 0.0513 51 FE2 3d1+ 0.0176 0.0184 0.0065 0.0174 -0.0026 0.0456 0.0249 -0.0138 -0.0631 -0.0349 52 FE2 3d2+ -0.0027 0.0027 -0.0017 -0.0188 -0.0025 -0.0845 0.0077 0.0131 -0.2358 0.5670 53 FE2 3d2+ -0.0007 0.0035 0.0002 0.0024 -0.0009 -0.0467 0.0048 0.0075 -0.0651 0.1237 54 FE2 3d2+ -0.0463 -0.0208 0.0002 -0.0212 0.0023 -0.0180 0.0015 0.0194 0.0059 -0.0499 55 FE2 4f0 -0.0002 -0.0011 0.0007 0.0004 0.0003 0.0004 0.0000 0.0024 -0.0003 0.0000 56 FE2 4f1+ 0.0004 -0.0007 -0.0001 -0.0012 0.0000 -0.0001 -0.0016 0.0001 -0.0006 -0.0003 57 FE2 4f2+ 0.0004 -0.0003 0.0000 -0.0009 0.0001 -0.0028 -0.0007 0.0003 0.0002 -0.0010 58 FE2 4f3+ 0.0000 0.0007 0.0002 -0.0001 -0.0001 -0.0002 0.0001 -0.0020 0.0000 0.0000 59 H1 1s 0.0362 0.0196 0.0010 0.1039 -0.1295 0.0435 0.1510 0.0278 0.0015 0.0213 60 H1 1s 0.0480 -0.0286 -0.0021 0.0218 -0.0545 -0.0027 0.0604 0.0230 -0.0021 0.0432 61 H23 1s -0.0683 0.0419 0.0065 -0.0951 -0.2468 -0.0295 -0.1634 0.0776 0.0062 -0.0264 62 H23 1s -0.0272 -0.0509 0.0022 -0.0178 -0.1039 0.0095 -0.0673 0.0393 0.0047 -0.0449 63 O1 1s -0.1026 -0.0879 0.0096 -0.0022 0.0000 0.0249 0.0465 0.0035 -0.0004 0.0503 64 O1 1s 0.1483 0.1018 -0.0349 -0.0042 0.0105 -0.0790 -0.0981 -0.0050 0.0083 -0.0765 65 O1 2px 0.0300 0.0025 -0.0126 0.2138 -0.2706 0.0919 0.3203 0.0584 0.0089 0.0579 66 O1 2px -0.0013 0.0145 0.0079 0.1885 -0.2146 0.0882 0.2686 0.0518 0.0039 0.0615 67 O1 2px -0.0445 0.0283 0.0275 0.0606 -0.0166 0.0398 0.0525 -0.0041 -0.0050 -0.0032 68 O1 2pz 0.0298 0.0170 -0.0459 0.2565 0.1070 0.2800 -0.2691 0.2506 0.0283 0.0295 69 O1 2pz 0.0306 0.0165 -0.0337 0.2114 0.0895 0.2374 -0.2177 0.1973 0.0260 0.0168 70 O1 2pz -0.1767 -0.1361 0.0036 0.0058 0.0661 0.0387 -0.0581 0.1914 0.0391 -0.0132 71 O1 3d0 -0.0019 -0.0012 -0.0013 -0.0069 0.0053 -0.0052 -0.0065 -0.0033 0.0001 -0.0006 72 O1 3d1+ -0.0020 -0.0015 0.0010 -0.0024 0.0012 -0.0015 -0.0020 -0.0012 0.0023 -0.0007 73 O1 3d2+ 0.0047 0.0032 0.0014 0.0071 -0.0078 0.0015 0.0095 0.0017 -0.0001 0.0022 74 O23 1s 0.2427 -0.1852 0.0069 -0.0008 0.0034 -0.0229 -0.0467 0.0119 0.0039 -0.0524 75 O23 1s -0.3146 0.2121 -0.0466 0.0089 0.0173 0.0725 0.0955 -0.0254 -0.0160 0.0821 76 O23 2px 0.0247 -0.0017 0.0063 -0.3060 0.2557 0.5871 0.3356 -0.1066 -0.0133 0.0983 77 O23 2px 0.0050 -0.0120 -0.0083 -0.2405 0.2033 0.4982 0.2846 -0.0892 -0.0117 0.0914 78 O23 2px -0.0971 -0.0209 -0.0120 -0.0044 0.0148 0.1755 0.0639 -0.0236 -0.0050 -0.0636 79 O23 2py 0.0268 -0.0058 0.0154 0.4037 0.4478 -0.2676 0.2087 -0.1257 0.0020 0.0212 80 O23 2py 0.0204 -0.0217 -0.0097 0.3374 0.3543 -0.2147 0.1727 -0.1147 -0.0087 0.0303 81 O23 2py 0.0454 -0.0270 -0.0358 0.0647 0.0246 -0.0475 0.0272 -0.0075 -0.0125 0.0373 82 O23 2pz -0.0128 0.0299 -0.1092 -0.2044 0.1791 -0.1942 0.2552 0.6497 -0.0490 -0.0136 83 O23 2pz -0.0156 0.0289 -0.0796 -0.1742 0.1523 -0.1649 0.2091 0.5224 -0.0411 -0.0041 84 O23 2pz -0.2462 -0.2301 0.0078 0.0777 0.1294 0.0885 0.0415 0.3777 -0.0550 -0.0254 85 O23 3d2- -0.0087 0.0060 0.0029 -0.0053 -0.0123 -0.0026 -0.0099 0.0041 0.0002 -0.0031 86 O23 3d1- 0.0022 0.0021 -0.0020 -0.0032 -0.0021 0.0008 -0.0016 0.0021 0.0031 -0.0002 87 O23 3d0 0.0033 -0.0026 -0.0021 0.0062 0.0100 0.0037 0.0067 -0.0088 -0.0008 0.0009 88 O23 3d1+ 0.0014 0.0018 -0.0013 0.0014 -0.0009 -0.0036 -0.0018 0.0022 -0.0002 -0.0013 89 O23 3d2+ 0.0046 -0.0035 -0.0015 0.0028 0.0076 -0.0014 0.0028 -0.0022 -0.0014 -0.0002 90 N12 1s 0.0728 -0.0250 -0.0039 0.0018 -0.0078 -0.0073 0.0035 -0.0114 -0.0038 0.0042 91 N12 2px -0.1777 0.0580 0.0036 -0.0006 0.0206 0.0193 -0.0119 0.0267 0.0175 -0.0121 92 N12 2px -0.2295 0.0360 0.0157 -0.0083 0.0250 0.0192 0.0000 0.0467 0.0338 -0.0383 93 N12 2py -0.3125 0.1006 0.0078 -0.0079 0.0354 0.0309 -0.0126 0.0480 0.0159 -0.0293 94 N12 2py -0.3093 0.0685 0.0263 0.0044 0.0419 0.0454 -0.0214 0.0662 0.0312 -0.0515 95 N12 2pz -0.2530 0.0800 0.0253 -0.0041 0.0251 0.0225 -0.0110 0.0404 0.0184 -0.0207 96 N12 2pz -0.2989 0.1139 -0.0025 -0.0064 0.0495 0.0286 -0.0147 0.0570 0.0336 -0.0371 97 N3 1s -0.0060 -0.0132 -0.0014 -0.0027 -0.0036 0.0074 -0.0037 -0.0071 0.0048 -0.0058 98 N3 2px -0.0155 -0.0355 0.0060 -0.0073 -0.0105 0.0203 -0.0093 -0.0166 0.0084 -0.0157 99 N3 2px -0.0438 -0.0090 -0.0060 -0.0091 -0.0128 0.0205 -0.0092 -0.0311 0.0272 -0.0378 100 N3 2pz 0.0399 0.0664 0.0063 0.0139 0.0195 -0.0386 0.0190 0.0379 -0.0304 0.0412 101 N3 2pz 0.0468 0.0919 -0.0035 0.0188 0.0311 -0.0519 0.0262 0.0478 -0.0557 0.0705 102 N45 1s -0.0097 -0.0846 -0.0034 -0.0155 0.0030 -0.0151 -0.0016 0.0148 0.0062 0.0097 103 N45 2px 0.0244 0.2099 0.0099 0.0374 -0.0059 0.0311 0.0062 -0.0377 -0.0215 -0.0260 104 N45 2px 0.0307 0.1901 0.0151 0.0921 -0.0060 0.0840 0.0034 -0.0481 -0.0409 -0.0453 105 N45 2py 0.0411 0.3628 0.0174 0.0745 -0.0099 0.0697 0.0045 -0.0676 -0.0289 -0.0509 106 N45 2py 0.0408 0.2857 0.0173 0.0567 -0.0085 0.0343 0.0081 -0.0572 -0.0281 -0.0566 107 N45 2pz -0.0326 -0.2915 -0.0139 -0.0642 0.0072 -0.0538 -0.0032 0.0472 0.0253 0.0417 108 N45 2pz -0.0383 -0.3570 -0.0185 -0.0448 0.0139 -0.0807 -0.0190 0.1375 0.0427 0.0591 109 N6 1s -0.0134 -0.0394 0.0006 0.0190 0.0018 0.0184 0.0010 0.0074 -0.0075 -0.0091 110 N6 2px -0.0713 -0.1947 0.0021 0.0995 0.0077 0.0938 0.0036 0.0384 -0.0398 -0.0542 111 N6 2px -0.0845 -0.1620 0.0020 0.1166 0.0081 0.1098 0.0058 0.0419 -0.0558 -0.0799 112 N6 2pz -0.0502 -0.1343 0.0018 0.0745 0.0050 0.0651 0.0009 0.0227 -0.0308 -0.0378 113 N6 2pz -0.0461 -0.1571 0.0014 0.0790 0.0065 0.0745 0.0073 0.0555 -0.0431 -0.0501 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0021 0.9884 0.9804 0.0255 0.0216 0.0212 0.0192 0.0180 0.0172 0.0128 1 FE1 1s -0.0020 0.0002 -0.0007 0.0158 -0.1116 -0.0253 0.0014 -0.0021 0.0442 0.0579 2 FE1 1s -0.0032 0.0009 -0.0024 0.0418 -0.2967 -0.0681 0.0026 -0.0043 0.1077 0.1809 3 FE1 1s -0.0106 -0.0021 0.0021 0.0199 -0.0932 -0.0190 0.0056 -0.0065 0.0780 -0.0379 4 FE1 1s 0.0362 0.0061 -0.0136 -0.1367 0.6591 0.1774 -0.0242 0.0183 -0.4325 -0.2565 5 FE1 1s 0.0279 0.0069 0.0388 0.9660 -0.9742 -0.2904 0.0032 0.0617 0.5284 -0.2709 6 FE1 1s 0.0067 -0.0034 0.0036 0.0069 -0.0301 -0.0133 -0.0027 0.0092 0.0076 -0.0107 7 FE1 2px 0.0002 -0.0011 0.0012 -0.0004 0.0017 -0.0083 -0.0077 0.0171 0.0023 -0.0012 8 FE1 2px 0.0017 -0.0083 0.0089 -0.0031 0.0136 -0.0667 -0.0640 0.1406 0.0194 -0.0104 9 FE1 2px 0.0009 0.0015 -0.0017 0.0024 -0.0035 0.0224 0.0027 -0.0327 -0.0075 0.0057 10 FE1 2px -0.0042 0.0388 -0.0027 -0.0097 -0.0011 0.0156 0.1894 -0.3711 -0.0442 0.0224 11 FE1 2px -0.0033 -0.0325 0.0148 -0.0121 0.0126 -0.0582 -0.0127 0.0110 0.0079 -0.0055 12 FE1 2pz -0.0003 0.0002 -0.0002 0.0052 0.0126 0.0022 0.0002 0.0004 -0.0057 -0.0082 13 FE1 2pz -0.0019 0.0012 -0.0015 0.0409 0.1038 0.0186 0.0015 0.0033 -0.0478 -0.0704 14 FE1 2pz 0.0016 0.0008 -0.0006 -0.0172 0.0038 0.0022 -0.0013 -0.0002 0.0024 0.0367 15 FE1 2pz -0.0427 -0.0112 0.0197 0.0942 -0.2083 -0.0732 0.0145 -0.0118 0.1960 0.0245 16 FE1 2pz -0.0194 0.0034 -0.0078 -0.1591 0.1652 0.0472 0.0035 -0.0169 -0.1012 0.0986 17 FE1 3d0 0.0649 0.0310 -0.0583 -0.1584 -0.0470 0.0175 0.0307 -0.0448 0.4167 -0.4049 18 FE1 3d0 0.0343 0.0105 -0.0210 0.1228 0.0454 -0.0157 -0.0421 0.0579 -0.5617 0.6452 19 FE1 3d0 0.0129 0.0142 -0.0234 -0.1735 0.1221 0.0526 -0.0059 -0.0138 -0.2329 0.1567 20 FE1 3d1+ -0.0005 0.2184 -0.5839 0.0072 -0.0047 0.0615 -0.0491 -0.0181 -0.0287 0.0318 21 FE1 3d1+ 0.0006 0.0628 -0.1849 -0.0099 -0.0006 -0.0257 0.0702 0.0048 0.0381 -0.0533 22 FE1 3d1+ 0.0016 -0.0889 0.0267 0.0247 -0.0045 0.0069 -0.1085 0.1821 0.0209 -0.0108 23 FE1 3d2+ -0.0006 -0.5909 -0.2069 0.0030 -0.0153 0.0813 -0.0173 0.0287 0.0039 -0.0043 24 FE1 3d2+ -0.0002 -0.1721 -0.0637 -0.0031 0.0116 -0.0602 -0.0090 -0.0076 -0.0046 0.0102 25 FE1 3d2+ -0.0013 0.0000 -0.0377 0.0170 -0.0052 0.0293 0.0375 -0.0569 0.0065 -0.0298 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0072 -0.0072 -0.0009 -0.0005 0.0002 0.0024 0.0063 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 -0.0004 0.0025 -0.0024 0.0060 0.0006 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0001 0.0001 -0.0009 0.0049 -0.0002 -0.0015 -0.0003 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 0.0001 0.0001 -0.0001 0.0001 -0.0009 -0.0019 30 FE2 1s 0.0019 -0.0009 -0.0007 -0.1396 -0.0139 0.0062 -0.0024 -0.0005 0.0029 0.0719 31 FE2 1s 0.0033 -0.0019 -0.0011 -0.3761 -0.0361 0.0180 -0.0064 -0.0023 0.0126 0.2015 32 FE2 1s 0.0072 -0.0005 -0.0031 -0.1222 -0.0125 0.0017 -0.0034 0.0034 -0.0236 0.0596 33 FE2 1s -0.0490 -0.0041 0.0233 1.2982 0.0192 -0.0833 0.0295 -0.0082 0.1675 -0.8192 34 FE2 1s -0.0276 -0.0031 -0.0428 -1.2578 0.8930 0.2770 -0.0032 -0.0622 -0.5099 0.5498 35 FE2 1s -0.0053 0.0009 -0.0028 0.0008 0.0229 0.0170 0.0015 -0.0099 0.0030 -0.0072 36 FE2 2px 0.0001 0.0013 0.0014 -0.0008 0.0034 -0.0169 0.0059 -0.0206 -0.0018 -0.0002 37 FE2 2px 0.0008 0.0096 0.0100 -0.0063 0.0277 -0.1360 0.0473 -0.1687 -0.0150 -0.0016 38 FE2 2px -0.0005 -0.0042 -0.0038 0.0006 -0.0072 0.0390 -0.0178 0.0454 0.0038 0.0012 39 FE2 2px 0.0029 -0.0427 -0.0077 0.0292 -0.0743 0.3283 -0.1164 0.5150 0.0475 0.0042 40 FE2 2px -0.0026 0.0453 0.0241 -0.0029 0.0079 -0.0409 0.0205 -0.0021 -0.0037 0.0044 41 FE2 2pz -0.0005 -0.0001 0.0002 -0.0102 -0.0114 -0.0013 0.0006 -0.0016 0.0148 -0.0130 42 FE2 2pz -0.0039 -0.0007 0.0014 -0.0831 -0.0918 -0.0107 0.0047 -0.0125 0.1198 -0.1073 43 FE2 2pz 0.0057 0.0006 -0.0012 -0.0129 0.0239 0.0047 -0.0039 0.0067 -0.0620 0.0846 44 FE2 2pz -0.0481 -0.0103 0.0156 0.3812 0.1719 -0.0194 0.0101 0.0134 -0.0753 -0.0296 45 FE2 2pz -0.0091 -0.0025 -0.0074 -0.1721 0.1767 0.0748 -0.0005 -0.0250 -0.0615 0.0433 46 FE2 3d0 -0.8423 -0.1215 0.1852 0.0305 -0.1006 -0.0155 0.0067 -0.0083 0.1286 -0.0366 47 FE2 3d0 -0.2111 -0.0323 0.0484 -0.0114 0.0704 0.0118 -0.0035 0.0034 -0.0850 -0.0174 48 FE2 3d0 -0.0049 0.0065 0.0262 0.0960 0.0503 -0.0886 0.0026 0.0348 -0.0585 0.0068 49 FE2 3d1+ 0.1745 0.2747 0.5641 -0.0065 0.0159 -0.0750 0.0192 -0.0009 0.0026 -0.0006 50 FE2 3d1+ 0.0385 0.0449 0.1205 0.0057 -0.0149 0.0640 -0.0264 0.0075 -0.0007 0.0001 51 FE2 3d1+ -0.0059 -0.0865 -0.0354 0.0382 -0.0483 0.1734 -0.0526 0.1640 0.0228 -0.0121 52 FE2 3d2+ -0.2719 0.5648 -0.2299 0.0058 -0.0163 0.0691 0.0186 -0.1092 -0.0140 0.0023 53 FE2 3d2+ -0.0600 0.1155 -0.0583 -0.0048 0.0156 -0.0675 -0.0179 0.1068 0.0139 -0.0029 54 FE2 3d2+ 0.0093 -0.0110 -0.0268 -0.0253 0.0123 0.0032 -0.0185 0.1687 0.0070 0.0115 55 FE2 4f0 0.0009 0.0001 -0.0004 -0.0004 0.0048 0.0011 -0.0006 0.0009 -0.0072 0.0071 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 0.0000 0.0009 0.0016 -0.0045 -0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0009 0.0001 -0.0004 0.0010 -0.0047 0.0003 0.0025 0.0005 -0.0002 58 FE2 4f3+ -0.0002 0.0000 0.0001 0.0014 -0.0025 -0.0005 0.0000 0.0001 0.0010 -0.0021 59 H1 1s -0.0068 0.0007 0.0260 -0.0048 -0.0609 -0.0456 -0.3245 -0.1023 -0.2070 -0.1247 60 H1 1s -0.0028 0.0007 0.0361 -0.1023 -0.1284 -0.1033 -0.3945 -0.1283 -0.1463 -0.0703 61 H23 1s -0.0187 -0.0048 -0.0214 -0.0204 -0.1486 -0.0099 0.2820 0.1536 -0.4495 -0.2497 62 H23 1s -0.0019 -0.0013 -0.0351 -0.1873 -0.3336 0.0152 0.3557 0.1654 -0.3291 -0.1381 63 O1 1s -0.0039 -0.0010 0.0371 0.1292 0.0963 0.1210 -0.2122 -0.0517 -0.2107 -0.3213 64 O1 1s 0.0107 0.0125 -0.0485 -0.0581 0.0123 -0.0665 0.1624 0.0027 0.0938 -0.0689 65 O1 2px -0.0140 0.0067 0.0570 0.2270 0.3386 0.2869 0.6202 0.2108 0.1680 0.1601 66 O1 2px -0.0160 0.0006 0.0605 0.0237 -0.0209 -0.0570 -0.1261 -0.0238 -0.0728 -0.0549 67 O1 2px -0.0002 -0.0052 0.0028 0.0783 0.0302 -0.0155 -0.0131 -0.0102 -0.0628 -0.0177 68 O1 2pz 0.0292 0.1188 -0.0009 0.3623 -0.2709 0.0371 -0.2522 0.6243 0.1220 0.0462 69 O1 2pz 0.0237 0.1061 -0.0065 -0.0875 0.1200 0.0072 0.1481 -0.3369 -0.0705 -0.0394 70 O1 2pz 0.0123 0.0696 -0.0192 -0.3652 0.2761 0.0777 0.1014 -0.1430 -0.1860 0.1067 71 O1 3d0 0.0002 -0.0010 -0.0023 -0.0050 -0.0110 -0.0042 0.0234 0.0196 0.0435 -0.0232 72 O1 3d1+ 0.0004 0.0034 -0.0008 0.0097 0.0006 0.0015 0.0052 -0.0056 -0.0079 0.0088 73 O1 3d2+ -0.0005 -0.0002 0.0026 0.0149 0.0144 -0.0021 -0.0433 -0.0091 -0.0573 -0.0138 74 O23 1s -0.0090 0.0004 -0.0347 0.2404 0.2499 -0.0685 0.1926 0.0927 -0.4421 -0.6789 75 O23 1s 0.0172 -0.0111 0.0434 -0.0874 -0.0097 0.0746 -0.1364 -0.0309 0.1973 -0.1267 76 O23 2px -0.0166 0.0092 -0.0758 -0.2845 -0.2181 -0.9130 0.4274 0.3973 -0.1763 -0.1427 77 O23 2px -0.0101 0.0004 -0.0695 0.0041 -0.0782 0.5509 -0.1716 -0.2113 0.0551 0.0514 78 O23 2px 0.0097 -0.0159 -0.0657 -0.0252 -0.1033 0.2988 -0.0724 -0.0855 0.0564 0.0136 79 O23 2py 0.0514 0.0105 0.0983 -0.3546 -0.8370 0.6035 0.3981 0.0608 -0.3919 -0.2368 80 O23 2py 0.0522 0.0036 0.0975 -0.0452 0.1222 -0.3466 -0.0284 0.0784 0.1529 0.0989 81 O23 2py 0.0075 -0.0065 0.0380 -0.1208 -0.0259 -0.1602 0.0270 0.0225 0.1052 0.0486 82 O23 2pz 0.0865 -0.1014 -0.0308 0.7173 -0.4887 -0.2641 0.2659 -0.6182 0.0421 0.1307 83 O23 2pz 0.0716 -0.0920 -0.0219 -0.1849 0.2366 0.1060 -0.1554 0.3336 -0.0403 -0.0808 84 O23 2pz 0.0130 -0.0661 -0.0402 -0.6871 0.5500 0.2001 -0.1127 0.0901 -0.2998 0.1472 85 O23 3d2- -0.0010 0.0000 -0.0008 0.0259 0.0209 0.0120 0.0363 0.0235 -0.1036 -0.0251 86 O23 3d1- -0.0008 0.0021 -0.0009 -0.0161 -0.0057 0.0125 0.0020 -0.0005 0.0129 -0.0187 87 O23 3d0 0.0008 0.0011 0.0023 -0.0074 -0.0238 -0.0001 -0.0164 -0.0303 0.0829 -0.0429 88 O23 3d1+ -0.0004 0.0026 0.0008 -0.0122 0.0025 -0.0125 0.0093 -0.0142 0.0051 -0.0077 89 O23 3d2+ 0.0011 0.0005 0.0029 -0.0135 -0.0159 0.0176 -0.0072 -0.0060 0.0578 0.0193 90 N12 1s -0.0023 -0.0074 0.0054 0.0123 -0.0312 -0.0180 -0.0011 0.0127 0.0177 0.0237 91 N12 2px 0.0049 0.0198 -0.0211 -0.0285 0.0726 0.0345 0.0153 -0.0429 -0.0326 -0.0618 92 N12 2px 0.0045 0.0607 -0.0290 -0.0487 0.0702 0.0285 0.0064 -0.0203 -0.0513 0.0083 93 N12 2py 0.0087 0.0400 -0.0237 -0.0486 0.1244 0.0702 0.0070 -0.0440 -0.0568 -0.1032 94 N12 2py 0.0073 0.0497 -0.0516 -0.0624 0.1116 0.0545 0.0438 -0.0539 -0.0817 0.0004 95 N12 2pz 0.0085 0.0296 -0.0246 -0.0267 0.0961 0.0435 0.0046 -0.0299 -0.0891 -0.0298 96 N12 2pz 0.0120 0.0561 -0.0343 -0.0606 0.1283 0.0613 0.0419 -0.0649 -0.0261 -0.0639 97 N3 1s -0.0019 0.0079 -0.0050 0.0069 -0.0188 0.0072 0.0024 -0.0150 0.0039 0.0182 98 N3 2px -0.0040 0.0209 -0.0099 0.0180 -0.0432 0.0173 0.0033 -0.0339 -0.0089 0.0613 99 N3 2px -0.0033 0.0440 -0.0294 0.0349 -0.0522 0.0057 0.0315 -0.0379 0.0301 -0.0085 100 N3 2pz 0.0095 -0.0507 0.0322 -0.0299 0.0927 -0.0311 -0.0205 0.0749 -0.0277 -0.0758 101 N3 2pz 0.0112 -0.0909 0.0516 -0.0387 0.0976 -0.0309 -0.0580 0.0959 0.0058 -0.0449 102 N45 1s 0.0034 0.0112 0.0066 -0.0511 0.0169 -0.0119 0.0053 -0.0120 -0.0188 0.0621 103 N45 2px -0.0079 -0.0310 -0.0213 0.1153 -0.0303 0.0238 -0.0166 0.0519 0.0373 -0.1229 104 N45 2px -0.0074 -0.0662 -0.0284 0.1026 -0.0316 0.0276 0.0029 -0.0430 0.0129 -0.0431 105 N45 2py -0.0104 -0.0553 -0.0314 0.2010 -0.0545 0.0448 -0.0146 0.0379 0.0594 -0.2140 106 N45 2py -0.0097 -0.0538 -0.0352 0.1437 -0.0277 -0.0046 -0.0132 0.0980 0.0306 -0.0660 107 N45 2pz 0.0165 0.0451 0.0262 -0.1484 0.0349 -0.0261 0.0121 -0.0388 -0.0414 0.1733 108 N45 2pz 0.0084 0.0712 0.0442 -0.2721 0.1267 -0.1020 0.0188 -0.0346 -0.1082 0.1322 109 N6 1s 0.0014 -0.0108 -0.0081 -0.0237 0.0028 0.0204 -0.0084 0.0158 -0.0071 0.0307 110 N6 2px 0.0055 -0.0604 -0.0431 -0.1078 0.0075 0.0870 -0.0331 0.0697 -0.0253 0.1214 111 N6 2px 0.0078 -0.0838 -0.0626 -0.0931 0.0102 0.0649 -0.0153 0.0563 -0.0122 0.0437 112 N6 2pz 0.0065 -0.0410 -0.0324 -0.0690 0.0039 0.0492 -0.0196 0.0463 -0.0137 0.0862 113 N6 2pz 0.0035 -0.0627 -0.0376 -0.1075 0.0270 0.0763 -0.0221 0.0601 -0.0398 0.0591 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0056 0.0048 0.0041 1 FE1 1s -0.0410 0.0534 -0.0897 0.0011 0.0003 -0.0051 0.1196 -0.0874 -0.0009 0.0704 2 FE1 1s -0.1305 0.1691 -0.2779 0.0028 -0.0004 -0.0181 0.4102 -0.3018 -0.0076 0.2800 3 FE1 1s 0.0204 -0.0221 0.0132 0.0022 0.0049 0.0078 -0.1205 0.0966 0.0198 -0.2134 4 FE1 1s 0.4163 -0.6036 0.7786 0.0293 -0.0034 0.0254 -1.2520 0.8999 -0.0735 -0.2921 5 FE1 1s 0.1148 -0.1360 -1.4901 -0.1026 -0.4485 -0.0555 -1.6781 0.8860 -0.2086 1.3568 6 FE1 1s 0.0509 -0.0657 -0.0752 -0.0017 -0.0228 -0.0089 -0.1788 0.1102 -0.0199 0.1020 7 FE1 2px -0.0286 -0.0202 0.0001 -0.0062 -0.0340 0.0301 0.0034 -0.0012 -0.0469 -0.0079 8 FE1 2px -0.2527 -0.1789 0.0019 -0.0560 -0.3177 0.2819 0.0299 -0.0138 -0.4536 -0.0808 9 FE1 2px 0.1481 0.1020 0.0029 0.0460 0.2442 -0.2352 -0.0304 0.0055 0.4314 0.0827 10 FE1 2px 0.3046 0.2093 -0.0281 -0.0449 0.6509 -0.3568 -0.0791 -0.0540 0.5849 0.1601 11 FE1 2px 0.0466 0.0258 -0.0142 -0.0999 -0.0582 -0.1714 -0.0682 -0.1015 0.1304 -0.0642 12 FE1 2pz -0.0224 0.0304 -0.0474 0.0007 -0.0043 -0.0036 -0.0311 0.0177 -0.0038 0.0364 13 FE1 2pz -0.1969 0.2684 -0.4239 0.0057 -0.0404 -0.0339 -0.2942 0.1666 -0.0377 0.3769 14 FE1 2pz 0.1358 -0.1876 0.3156 -0.0058 0.0324 0.0278 0.2617 -0.1510 0.0267 -0.3283 15 FE1 2pz 0.1304 -0.1218 0.4915 0.0002 0.1384 0.0536 1.0166 -0.6295 0.1605 -0.7715 16 FE1 2pz -0.1328 0.1861 0.3342 0.0028 0.0897 0.0117 0.4799 -0.2732 0.0610 -0.3729 17 FE1 3d0 -0.0896 0.1528 0.0068 -0.0254 -0.0060 -0.0171 0.0365 -0.0272 0.0273 -0.2234 18 FE1 3d0 0.1814 -0.3024 0.0201 0.0396 0.0028 0.0250 -0.1152 0.0812 -0.0876 0.6798 19 FE1 3d0 -0.0442 0.0268 -0.0620 0.0687 0.1136 0.0182 -0.1798 0.2041 0.0167 0.1604 20 FE1 3d1+ 0.0987 0.0245 -0.0050 -0.3566 -0.2833 -0.2869 0.0114 -0.0174 -0.1403 -0.0258 21 FE1 3d1+ -0.1474 -0.0276 0.0114 0.6343 0.5869 0.5916 0.0472 0.1368 0.2552 0.0768 22 FE1 3d1+ -0.0376 -0.0693 0.0548 0.0577 -0.3381 0.0301 -0.0434 -0.0603 -0.1161 -0.0713 23 FE1 3d2+ -0.1462 -0.0987 -0.0173 -0.1879 0.3088 -0.0880 0.1716 0.2848 -0.0776 -0.0142 24 FE1 3d2+ 0.1963 0.1261 0.0240 0.2569 -0.5925 0.0883 -0.3611 -0.5983 0.1494 0.0082 25 FE1 3d2+ 0.0574 0.0303 0.0268 0.1182 -0.0393 -0.0088 -0.0735 -0.0777 0.0540 -0.0560 26 FE1 4f0 0.0153 -0.0227 0.0338 -0.0021 0.0013 -0.0004 0.0092 -0.0049 -0.0124 0.0882 27 FE1 4f1+ -0.0011 0.0032 -0.0054 -0.0131 -0.0054 0.0210 0.0028 0.0086 0.0219 0.0127 28 FE1 4f2+ -0.0036 -0.0039 0.0013 0.0025 0.0021 0.0032 -0.0070 -0.0101 -0.0031 -0.0053 29 FE1 4f3+ 0.0025 -0.0033 0.0007 0.0006 0.0004 -0.0005 0.0048 -0.0038 -0.0017 0.0174 30 FE2 1s -0.0501 0.0668 0.0470 -0.0063 -0.0084 0.0028 -0.1069 0.0683 -0.0014 0.0254 31 FE2 1s -0.1667 0.2237 0.1432 -0.0216 -0.0283 0.0099 -0.3683 0.2346 -0.0023 0.0822 32 FE2 1s 0.0472 -0.0682 0.0095 0.0070 0.0069 -0.0046 0.1069 -0.0649 -0.0097 0.0038 33 FE2 1s 0.5070 -0.6612 -0.4893 0.0426 0.0590 -0.0136 1.1531 -0.7668 0.0449 -0.4769 34 FE2 1s -0.5274 0.7089 1.4262 0.0609 0.4129 0.0550 1.6733 -0.9286 0.2115 -0.9990 35 FE2 1s -0.0028 -0.0047 0.0855 0.0074 0.0213 0.0073 0.1768 -0.1060 0.0185 -0.1184 36 FE2 2px -0.0235 -0.0188 -0.0004 -0.0265 0.0149 -0.0072 -0.0245 -0.0341 0.0252 0.0028 37 FE2 2px -0.2044 -0.1637 -0.0035 -0.2386 0.1366 -0.0659 -0.2274 -0.3174 0.2350 0.0271 38 FE2 2px 0.1257 0.1014 0.0018 0.1793 -0.1029 0.0522 0.1966 0.2737 -0.2298 -0.0272 39 FE2 2px 0.2955 0.2522 0.0353 0.4315 -0.4127 0.1703 0.3178 0.4368 -0.3553 -0.0543 40 FE2 2px 0.0879 0.0572 -0.0187 -0.0446 -0.0089 0.1942 0.0742 0.1017 -0.1471 -0.0119 41 FE2 2pz 0.0241 -0.0346 -0.0278 0.0031 -0.0026 -0.0013 -0.0274 0.0190 -0.0042 0.0244 42 FE2 2pz 0.2082 -0.2994 -0.2431 0.0279 -0.0234 -0.0115 -0.2525 0.1745 -0.0407 0.2400 43 FE2 2pz -0.1285 0.1842 0.1709 -0.0209 0.0167 0.0100 0.2114 -0.1478 0.0320 -0.2088 44 FE2 2pz -0.3401 0.5363 0.4490 -0.0487 0.0987 0.0123 1.0487 -0.6874 0.1421 -0.6587 45 FE2 2pz -0.0424 0.0415 0.3761 0.0223 0.1025 0.0236 0.4912 -0.2873 0.0597 -0.3196 46 FE2 3d0 -0.0210 0.0440 0.2675 -0.0261 0.0024 -0.0160 0.0097 -0.0168 -0.0506 0.3279 47 FE2 3d0 0.0134 -0.0384 -0.4213 0.0466 -0.0013 0.0264 0.0251 0.0059 0.1144 -0.7880 48 FE2 3d0 0.0177 0.0583 -0.1452 -0.0751 0.0062 0.0119 0.3592 -0.2798 0.0461 -0.1648 49 FE2 3d1+ -0.0943 -0.0548 0.0317 0.2766 -0.0317 -0.3625 0.0405 0.0534 -0.1245 -0.0025 50 FE2 3d1+ 0.1659 0.0977 -0.0585 -0.5529 0.0973 0.7915 -0.1093 -0.1490 0.1732 -0.0078 51 FE2 3d1+ 0.0190 0.0017 0.0318 0.0887 -0.2881 0.0389 0.0516 0.0969 0.0064 -0.0629 52 FE2 3d2+ -0.1152 -0.0798 0.0056 0.0674 -0.2257 -0.0028 0.1245 0.1743 0.2820 0.0078 53 FE2 3d2+ 0.1836 0.1224 -0.0142 -0.1720 0.4136 0.0996 -0.2618 -0.3661 -0.6070 -0.0268 54 FE2 3d2+ 0.0833 0.0819 -0.0184 0.1204 0.1354 -0.0654 0.0372 0.0186 -0.0785 0.0308 55 FE2 4f0 0.0023 -0.0036 -0.0057 0.0017 -0.0002 0.0002 -0.0139 0.0092 -0.0060 0.0422 56 FE2 4f1+ 0.0045 0.0049 0.0006 -0.0122 -0.0052 -0.0041 0.0103 0.0119 -0.0116 0.0009 57 FE2 4f2+ 0.0074 0.0048 -0.0009 -0.0006 0.0034 0.0046 0.0054 0.0093 -0.0019 0.0015 58 FE2 4f3+ -0.0003 0.0015 0.0057 -0.0004 -0.0005 0.0004 -0.0003 0.0014 0.0008 -0.0144 59 H1 1s 0.0463 0.1101 -0.0349 -0.0495 -0.0056 0.0240 0.0740 0.0791 0.0383 -0.0653 60 H1 1s 0.0427 0.0821 0.0033 -0.0235 -0.0261 0.0064 0.0501 0.0504 -0.0044 0.0414 61 H23 1s -0.1419 0.0396 -0.0559 0.0579 0.0171 -0.0294 -0.0286 -0.1108 -0.0151 -0.2018 62 H23 1s -0.1181 0.0344 0.0192 0.0176 0.0261 -0.0030 -0.0275 -0.0629 0.0053 0.1042 63 O1 1s 0.4242 0.5256 0.0860 -0.0492 0.0265 0.0108 -0.0094 -0.0145 -0.0345 0.2411 64 O1 1s 0.0849 0.1318 0.0821 0.0330 0.0716 0.0235 0.0311 0.0223 -0.0530 0.2448 65 O1 2px 0.1494 0.1478 -0.0316 -0.1501 -0.0719 0.0133 -0.0128 -0.0008 0.0093 0.0026 66 O1 2px -0.0673 -0.1553 0.0093 0.0034 -0.0061 -0.0002 -0.1278 -0.1738 -0.0619 -0.0129 67 O1 2px -0.1339 -0.1829 0.0051 0.0333 0.0370 -0.0063 -0.0413 -0.0747 -0.0093 -0.0345 68 O1 2pz -0.1066 0.0177 0.1166 -0.0741 0.1427 0.0154 -0.2018 0.0102 0.2328 -0.1501 69 O1 2pz 0.1130 -0.0144 -0.1508 0.0882 -0.0453 0.2210 0.4289 -0.0109 -0.4352 0.2324 70 O1 2pz 0.0334 0.1048 0.0942 0.1614 0.0840 0.3231 0.5813 0.1108 -0.4759 0.0141 71 O1 3d0 0.0652 0.0115 0.0607 0.1100 0.0387 -0.0242 -0.0617 -0.1088 -0.0801 0.0501 72 O1 3d1+ 0.0190 0.0131 0.0062 0.0168 0.0329 0.2352 0.3298 -0.0503 -0.2894 -0.0228 73 O1 3d2+ 0.0374 0.0565 -0.0419 -0.0766 -0.0292 0.0312 0.0378 0.0368 0.0272 -0.1369 74 O23 1s -0.6961 -0.0825 0.2440 -0.0158 -0.0270 -0.0530 0.0042 0.0006 -0.0213 0.4082 75 O23 1s -0.1455 0.0007 0.1744 -0.0770 -0.0459 -0.0540 0.0144 -0.0452 0.0101 0.4093 76 O23 2px 0.3634 0.2054 0.0079 -0.1252 -0.0453 -0.0240 0.1582 0.2228 0.1339 0.0307 77 O23 2px -0.4063 -0.2051 0.0127 0.1657 -0.0022 0.0602 -0.3200 -0.5277 -0.2673 -0.0782 78 O23 2px -0.3826 -0.1667 0.0584 0.2361 0.0673 0.0074 -0.2146 -0.2784 -0.1356 0.1241 79 O23 2py 0.0637 -0.0695 0.0277 -0.1032 -0.0531 0.0246 -0.0613 -0.1555 -0.0738 0.0302 80 O23 2py -0.0085 0.1706 -0.0224 -0.0963 -0.0098 -0.0397 0.0625 0.0823 0.1016 -0.0945 81 O23 2py -0.0965 0.0854 0.0265 -0.1015 -0.0630 -0.0139 0.0179 0.0700 0.0482 0.1168 82 O23 2pz -0.0253 0.1820 0.2561 0.0375 -0.1579 0.0065 -0.1975 0.2659 -0.1777 -0.3502 83 O23 2pz 0.0350 -0.2101 -0.3112 -0.0261 0.1057 -0.2489 0.4506 -0.5802 0.3725 0.5719 84 O23 2pz -0.1193 -0.0748 0.2494 -0.0032 0.2140 -0.3211 0.4722 -0.6619 0.5048 -0.0198 85 O23 3d2- -0.0272 0.0333 -0.0669 -0.0050 0.0223 -0.0384 0.0842 0.1042 0.1254 -0.3270 86 O23 3d1- 0.0035 0.0217 -0.0143 0.0735 -0.1387 0.3283 -0.3507 0.4008 -0.1456 -0.0525 87 O23 3d0 -0.0043 -0.0852 0.1085 -0.1337 -0.0446 0.0116 0.0890 0.0953 0.0502 0.1666 88 O23 3d1+ 0.0108 0.0127 -0.0161 -0.1015 0.2162 -0.1099 -0.2303 0.2090 -0.3658 -0.0927 89 O23 3d2+ 0.1110 0.0450 0.0253 -0.1915 -0.0515 -0.0108 0.1729 0.2764 0.1968 0.1728 90 N12 1s -0.0710 0.0588 -0.1065 -0.0051 -0.0278 0.0223 0.0204 0.0037 -0.0148 0.0446 91 N12 2px 0.1358 -0.0865 0.1998 0.0545 0.0816 -0.0057 -0.0499 -0.0029 0.0525 -0.0869 92 N12 2px -0.0816 -0.0774 0.0308 0.0158 0.2199 0.1050 0.1028 0.0992 0.0687 0.0232 93 N12 2py 0.2001 -0.1808 0.3430 0.0101 0.1462 -0.0684 -0.0543 0.0395 0.0512 -0.1552 94 N12 2py 0.0353 -0.0200 0.0820 0.1534 0.2215 0.1416 0.1323 0.1252 0.0674 -0.0273 95 N12 2pz 0.1943 -0.1742 0.3002 0.0395 0.1104 -0.0302 -0.0621 0.0180 0.0564 -0.0849 96 N12 2pz 0.0312 -0.0609 0.0755 0.0474 0.2255 0.0988 0.1567 0.0692 0.0561 0.0739 97 N3 1s -0.0043 0.0388 -0.0450 0.0080 0.0247 -0.0351 -0.0128 -0.0216 -0.0007 -0.0220 98 N3 2px 0.0064 0.0533 -0.0758 0.0047 0.0546 -0.0807 -0.0178 -0.0407 -0.0124 -0.0347 99 N3 2px -0.0344 0.0056 -0.0458 0.0652 0.1389 0.1018 0.0551 0.1151 0.0501 0.1933 100 N3 2pz 0.0220 -0.1526 0.1892 -0.0644 -0.1887 0.1118 0.0171 0.0534 -0.0300 0.0655 101 N3 2pz 0.0622 -0.0339 0.0510 -0.0746 -0.2996 -0.1707 -0.0894 -0.2495 -0.1192 -0.2665 102 N45 1s -0.0791 0.0814 0.0607 -0.0458 0.0184 0.0073 -0.0140 -0.0292 0.0240 -0.0287 103 N45 2px 0.1455 -0.1358 -0.1054 0.1157 -0.0331 -0.0653 0.0362 0.0501 -0.0643 0.0528 104 N45 2px -0.0646 -0.1231 -0.0476 0.0215 -0.1369 -0.0601 0.0171 0.0354 0.0586 -0.0300 105 N45 2py 0.2290 -0.2541 -0.1868 0.1722 -0.0924 -0.0484 0.0802 0.1141 -0.0418 0.0924 106 N45 2py 0.0817 -0.0645 -0.1219 0.1195 0.0049 -0.1549 0.0310 0.0337 0.0518 -0.0186 107 N45 2pz -0.2043 0.2194 0.1933 -0.1486 0.0599 0.0612 -0.0644 -0.0855 0.0546 -0.0261 108 N45 2pz 0.0088 0.0848 -0.0491 -0.1251 0.1363 0.1010 0.0942 -0.1604 -0.0457 0.0168 109 N6 1s -0.0206 0.0577 0.0320 0.0370 -0.0194 -0.0034 0.0210 0.0230 -0.0172 -0.0189 110 N6 2px -0.0793 0.1958 0.1158 0.1763 -0.1006 -0.0556 0.0898 0.1179 -0.0418 -0.0721 111 N6 2px -0.0852 0.0265 0.0866 0.1310 -0.0438 -0.1745 0.0504 0.0594 0.0857 0.0569 112 N6 2pz -0.0603 0.1510 0.1053 0.1227 -0.0617 -0.0515 0.0604 0.0842 -0.0506 -0.0264 113 N6 2pz -0.0432 0.0156 0.0111 0.0811 -0.1018 -0.1031 0.1010 0.0201 0.0630 0.0057 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0072 -0.0035 0.1080 0.0554 0.0280 0.0032 0.0137 -0.0019 -0.0204 -0.1231 2 FE1 1s -0.0316 -0.0171 0.4109 0.1885 0.0949 0.0119 0.0555 -0.0069 -0.0866 -0.4885 3 FE1 1s 0.0343 0.0252 -0.2358 -0.0122 -0.0049 -0.0048 -0.0512 0.0024 0.0872 0.3117 4 FE1 1s -0.0276 -0.1004 -1.2886 -1.1062 -0.5173 -0.0999 0.3126 0.0566 -0.5792 0.3808 5 FE1 1s -0.4106 -0.3346 0.4364 1.3163 0.2229 0.5340 -1.7556 0.0440 -0.2846 -1.2393 6 FE1 1s -0.0382 -0.0382 -0.0260 -0.0351 -0.0413 0.0234 -0.0809 0.0084 0.0189 -0.0948 7 FE1 2px -0.0258 0.0182 -0.0012 -0.0055 0.0140 -0.0014 -0.0011 0.0307 0.0035 0.0032 8 FE1 2px -0.2584 0.1802 -0.0116 -0.0543 0.1388 -0.0221 -0.0120 0.3355 0.0375 0.0373 9 FE1 2px 0.2858 -0.2062 0.0123 0.0617 -0.1693 0.0141 0.0144 -0.4097 -0.0476 -0.0441 10 FE1 2px 0.0876 0.5909 -0.1142 0.0686 -0.1898 -0.1384 0.0149 0.4306 0.0344 -0.0053 11 FE1 2px -0.1508 -0.1627 0.0558 0.0114 0.0753 -0.0013 -0.0180 0.0072 0.0074 0.0122 12 FE1 2pz -0.0079 -0.0121 -0.0255 0.0342 0.0190 -0.0004 0.0151 -0.0007 -0.0078 0.0346 13 FE1 2pz -0.0819 -0.1239 -0.2506 0.3603 0.1993 -0.0035 0.1549 -0.0075 -0.0796 0.3641 14 FE1 2pz 0.0728 0.1237 0.2922 -0.4246 -0.2386 0.0083 -0.2131 0.0087 0.1172 -0.4597 15 FE1 2pz 0.1051 0.0444 -0.0356 -0.4454 -0.1994 -0.0579 0.4898 0.0269 -0.2405 0.4224 16 FE1 2pz 0.1141 0.1028 -0.0700 0.0389 0.1270 -0.1182 0.4767 -0.0341 0.1095 0.3296 17 FE1 3d0 0.0290 0.0141 0.0112 0.0122 0.0078 0.0010 -0.0302 -0.0085 0.0455 0.0123 18 FE1 3d0 -0.0953 -0.0539 -0.0900 -0.0429 -0.0336 0.0017 0.0399 0.0199 -0.0783 -0.0317 19 FE1 3d0 0.1391 0.1697 0.0300 0.1684 0.1404 -0.0665 -0.1559 -0.0052 0.4030 -0.1133 20 FE1 3d1+ -0.0039 0.0798 -0.0085 0.0183 -0.0385 -0.0165 0.0031 -0.0912 -0.0071 -0.0113 21 FE1 3d1+ 0.1123 -0.1000 -0.0083 -0.1047 0.1307 0.0876 0.0027 0.1942 0.0118 0.0352 22 FE1 3d1+ 0.0475 -0.2832 0.0154 -0.0703 -0.0063 -0.0952 -0.0147 -0.3887 -0.0698 0.0199 23 FE1 3d2+ -0.0576 0.0067 0.0073 0.0155 -0.0344 0.0216 0.0086 -0.1724 -0.0144 -0.0177 24 FE1 3d2+ 0.0624 -0.0571 0.0014 0.0040 0.0546 -0.0776 -0.0250 0.4176 0.0399 0.0378 25 FE1 3d2+ -0.1178 -0.0684 -0.0009 -0.0932 -0.0545 -0.0169 0.0042 -0.3251 -0.0641 0.0043 26 FE1 4f0 -0.0270 -0.0211 -0.0374 -0.0851 -0.0503 0.0033 -0.1008 0.0069 0.2802 -0.7575 27 FE1 4f1+ 0.0548 -0.0314 0.0007 -0.0075 0.0522 0.0409 0.0034 0.0492 -0.0102 0.0752 28 FE1 4f2+ -0.0303 0.0141 0.0009 0.0139 -0.0148 -0.0334 -0.0045 0.0599 0.0056 0.0058 29 FE1 4f3+ -0.0074 -0.0103 -0.0295 -0.0053 -0.0006 -0.0018 0.0177 0.0047 -0.0041 -0.1046 30 FE2 1s -0.0002 0.0092 0.0863 -0.0220 -0.0039 -0.0126 0.1127 -0.0035 0.0435 0.0283 31 FE2 1s 0.0021 0.0376 0.3389 -0.0826 -0.0159 -0.0469 0.4346 -0.0134 0.1519 0.1264 32 FE2 1s -0.0115 -0.0307 -0.2296 0.0368 0.0115 0.0207 -0.2505 0.0069 -0.0046 -0.1435 33 FE2 1s -0.0155 -0.1331 -1.0126 0.2588 0.0167 0.1527 -0.7573 0.0653 -1.5209 0.1401 34 FE2 1s 0.4195 0.4247 0.6286 -0.9820 -0.0271 -0.5536 2.0165 -0.1008 1.0768 1.2156 35 FE2 1s 0.0374 0.0362 0.0193 -0.0140 0.0168 -0.0215 0.0332 -0.0054 -0.0507 0.0843 36 FE2 2px -0.0141 0.0226 -0.0035 0.0042 -0.0105 0.0154 0.0007 -0.0120 -0.0001 0.0038 37 FE2 2px -0.1361 0.2201 -0.0339 0.0462 -0.1115 0.1531 0.0063 -0.1296 -0.0010 0.0403 38 FE2 2px 0.1591 -0.2384 0.0369 -0.0528 0.1286 -0.1915 -0.0081 0.1520 0.0003 -0.0507 39 FE2 2px -0.2656 -0.0298 0.0250 -0.1128 0.2856 -0.3961 -0.0934 -0.3598 -0.0352 0.0375 40 FE2 2px -0.0133 0.0280 0.0012 0.1447 -0.2505 0.1994 0.0491 0.0930 0.0258 0.0133 41 FE2 2pz -0.0032 -0.0017 0.0063 -0.0090 -0.0076 0.0047 -0.0441 0.0016 -0.0189 0.0107 42 FE2 2pz -0.0331 -0.0186 0.0501 -0.0883 -0.0761 0.0490 -0.4655 0.0168 -0.2014 0.1177 43 FE2 2pz 0.0251 0.0090 -0.0946 0.1054 0.0880 -0.0546 0.5303 -0.0189 0.2475 -0.1571 44 FE2 2pz 0.0884 0.0565 0.2120 -0.1245 0.0034 -0.0840 0.6009 -0.0300 0.1018 0.6672 45 FE2 2pz 0.1132 0.1130 0.1721 -0.3109 -0.0800 -0.0908 0.2021 -0.0017 -0.0478 0.2624 46 FE2 3d0 -0.0726 -0.0743 -0.1852 -0.0317 -0.0267 0.0119 -0.1434 -0.0023 0.1923 0.0988 47 FE2 3d0 0.1730 0.1698 0.4027 0.0828 0.0736 -0.0320 0.3375 0.0028 -0.4782 -0.1862 48 FE2 3d0 -0.0675 -0.0724 0.1038 -0.0046 -0.1253 0.0934 0.0419 0.0053 0.2043 0.2763 49 FE2 3d1+ 0.0734 0.0293 -0.0025 -0.0227 0.0452 0.0063 -0.0034 -0.0543 0.0013 0.0205 50 FE2 3d1+ -0.2034 -0.0646 0.0102 0.1515 -0.2741 0.0120 0.0221 0.1344 0.0060 -0.0484 51 FE2 3d1+ -0.2618 0.0046 0.0082 -0.0998 0.1462 -0.0102 -0.0478 -0.3224 -0.0506 0.0537 52 FE2 3d2+ -0.0920 -0.0365 0.0037 -0.0222 0.0343 -0.0276 0.0026 0.1024 -0.0020 -0.0332 53 FE2 3d2+ 0.1693 0.0791 -0.0061 0.1090 -0.1824 0.0859 0.0017 -0.2362 0.0066 0.0791 54 FE2 3d2+ -0.0074 0.0449 0.0057 0.0212 0.0120 -0.0595 0.0349 0.2109 0.0522 -0.0409 55 FE2 4f0 -0.0062 -0.0055 -0.0178 -0.0073 -0.0045 0.0006 -0.0315 -0.0005 0.0384 0.0125 56 FE2 4f1+ 0.0373 -0.0136 -0.0005 -0.0119 0.0204 0.0250 0.0063 0.0037 0.0055 0.0058 57 FE2 4f2+ 0.0245 -0.0211 0.0021 -0.0217 0.0340 0.0144 0.0019 0.0326 -0.0051 -0.0174 58 FE2 4f3+ 0.0013 -0.0008 -0.0161 0.0098 0.0080 -0.0034 0.0363 0.0023 -0.0456 -0.0207 59 H1 1s 0.1959 -0.1247 -0.0872 -0.0340 0.0294 0.0185 -0.1053 0.0192 0.1020 0.0275 60 H1 1s 0.0922 -0.0969 0.1176 -0.0458 -0.0092 0.0461 0.0253 0.0232 0.0180 -0.0491 61 H23 1s -0.1774 0.1092 -0.1808 0.0156 -0.0430 -0.0012 -0.1966 -0.0343 0.1902 0.0198 62 H23 1s -0.1034 0.1114 0.2086 -0.0416 -0.0458 -0.0417 0.0084 -0.0128 0.0376 -0.1668 63 O1 1s -0.1518 0.3274 0.1553 -0.2990 0.2930 0.2609 0.1301 -0.0365 -0.1794 -0.2472 64 O1 1s -0.0110 0.1883 0.0837 -0.2956 0.3781 0.3475 0.2104 -0.0758 -0.1858 -0.3546 65 O1 2px 0.1487 -0.0456 -0.0013 -0.0670 0.0825 0.0840 -0.0174 0.0123 0.0477 -0.0491 66 O1 2px -0.4114 0.2101 0.0507 0.1896 -0.2586 -0.1999 0.0612 -0.0199 -0.1738 0.1301 67 O1 2px 0.0260 0.1034 -0.3162 0.0680 0.1154 -0.0846 0.0526 -0.0587 -0.0759 0.0317 68 O1 2pz 0.0269 -0.0077 0.0490 -0.0201 0.0328 -0.0097 0.0517 0.0490 -0.0276 0.0388 69 O1 2pz -0.0642 -0.0305 -0.0664 0.0708 -0.0557 0.0389 -0.1160 -0.1869 0.0198 -0.0668 70 O1 2pz 0.1199 0.1035 -0.0038 -0.0996 0.0677 -0.1304 0.2849 0.1490 0.2497 0.1036 71 O1 3d0 -0.1574 0.0440 -0.2225 0.2510 -0.2036 -0.5372 0.2846 -0.0818 -0.2746 -0.1932 72 O1 3d1+ -0.0775 -0.0969 0.0458 0.0159 0.1116 -0.0532 -0.0150 -0.0684 -0.0578 0.1456 73 O1 3d2+ 0.4127 -0.3116 -0.3084 0.1360 -0.0826 -0.2644 -0.0618 0.0176 0.1512 -0.0267 74 O23 1s 0.0351 -0.3708 0.4506 0.0421 -0.4231 -0.2702 0.1988 0.0951 -0.3091 -0.4231 75 O23 1s -0.0988 -0.2408 0.2832 0.1743 -0.4221 -0.3794 0.3188 0.1469 -0.2893 -0.5878 76 O23 2px -0.0361 -0.0228 -0.0075 -0.0684 0.0927 0.1159 0.0236 -0.0114 -0.0574 0.0335 77 O23 2px 0.0469 0.0152 -0.0360 0.1499 -0.2088 -0.2224 -0.0728 0.0213 0.1942 -0.1140 78 O23 2px 0.1891 0.0932 0.2471 -0.2410 0.1175 -0.0350 -0.0805 -0.1732 0.0216 -0.1358 79 O23 2py 0.1832 -0.0457 -0.0171 -0.0215 0.0492 0.0286 0.0397 0.0234 -0.0770 0.1168 80 O23 2py -0.4982 0.2097 -0.0649 0.1374 -0.1651 -0.0971 -0.1375 -0.0472 0.3001 -0.3292 81 O23 2py -0.1070 0.0996 0.4891 -0.1212 -0.1086 -0.0492 -0.1584 0.0258 0.0959 -0.1034 82 O23 2pz 0.0711 0.1029 0.0893 0.0093 -0.0290 -0.0082 0.1146 -0.0536 -0.0547 0.0994 83 O23 2pz -0.0718 -0.1029 -0.1422 0.0493 0.0971 -0.0003 -0.2527 0.1997 0.0629 -0.1948 84 O23 2pz 0.1141 0.1161 -0.0526 -0.4231 0.0246 -0.2467 0.5483 -0.1992 0.3497 0.2811 85 O23 3d2- -0.5421 0.2747 -0.5684 0.1795 0.0611 0.0069 -0.0860 0.0979 0.2802 0.0187 86 O23 3d1- -0.0725 -0.0621 -0.0189 -0.0475 -0.0536 0.0140 0.0040 -0.6329 0.0663 -0.2496 87 O23 3d0 0.0701 -0.1717 -0.4608 0.0417 0.3952 0.4619 0.6338 0.1241 -0.4612 -0.2525 88 O23 3d1+ -0.0012 -0.0514 0.0310 -0.0847 0.2013 -0.1520 -0.0133 0.9756 0.0622 -0.1749 89 O23 3d2+ -0.1900 -0.0235 0.3382 0.0973 -0.3486 -0.4892 -0.0341 0.2633 -0.1095 0.1803 90 N12 1s 0.0432 0.0829 -0.0735 -0.1661 -0.0920 -0.0129 0.0270 0.0082 -0.0230 0.0082 91 N12 2px -0.0711 -0.1374 0.1149 0.2358 0.1403 0.0283 -0.0402 0.0187 0.0345 0.0120 92 N12 2px 0.2104 0.2887 -0.2640 -0.5100 -0.2548 -0.0128 0.1376 0.1819 -0.0550 0.1045 93 N12 2py -0.1265 -0.2242 0.1965 0.4064 0.2293 0.0516 -0.0649 -0.0481 0.0514 0.0100 94 N12 2py 0.2630 0.3876 -0.4465 -0.9182 -0.4997 -0.1706 0.2225 -0.0492 -0.1577 0.1705 95 N12 2pz -0.1081 -0.2034 0.1551 0.3471 0.2033 0.0409 -0.0469 -0.0112 0.0341 0.0118 96 N12 2pz 0.1565 0.3127 -0.3377 -0.8818 -0.4791 -0.0533 0.2668 0.1704 -0.2545 0.1641 97 N3 1s -0.0764 -0.1259 0.0015 -0.0670 -0.0247 0.0038 0.0065 -0.0008 -0.0087 0.0028 98 N3 2px -0.1597 -0.2321 -0.0005 -0.1128 -0.0415 0.0150 0.0165 -0.0080 -0.0200 0.0021 99 N3 2px 0.2056 0.3590 0.0407 0.2549 0.0754 -0.0242 -0.0621 -0.0297 0.0145 -0.0729 100 N3 2pz 0.2800 0.4484 -0.0090 0.2215 0.0711 -0.0348 -0.0227 0.0036 0.0221 0.0128 101 N3 2pz -0.4878 -0.7859 -0.0101 -0.5567 -0.2224 0.0371 0.1249 -0.1316 -0.1710 0.0996 102 N45 1s -0.0047 0.0066 -0.0226 -0.0372 0.1059 -0.0612 -0.1391 -0.0234 -0.1454 -0.0250 103 N45 2px 0.0083 -0.0106 0.0267 0.0547 -0.1535 0.1041 0.1790 0.0217 0.2040 0.0489 104 N45 2px -0.0368 -0.0357 -0.1241 -0.1340 0.3470 -0.1315 -0.4779 -0.1696 -0.4361 -0.0742 105 N45 2py -0.0076 -0.0269 0.0502 0.0834 -0.2473 0.1602 0.3184 0.0706 0.3556 0.0683 106 N45 2py -0.0037 -0.0084 -0.2054 -0.1238 0.4379 -0.3186 -0.7505 -0.0203 -0.6808 -0.1827 107 N45 2pz -0.0171 0.0082 -0.0671 -0.0684 0.1916 -0.1227 -0.2974 -0.0425 -0.2601 -0.0374 108 N45 2pz 0.0256 -0.0186 0.1425 0.1490 -0.4926 0.2651 0.7551 0.1779 0.8356 0.2694 109 N6 1s 0.0114 -0.0042 -0.0117 0.0642 -0.1091 0.0866 -0.0422 0.0340 -0.0617 -0.0125 110 N6 2px 0.0247 -0.0133 -0.0280 0.1773 -0.3016 0.2611 -0.1033 0.1027 -0.1755 -0.0434 111 N6 2px 0.0110 0.0367 0.1240 -0.3852 0.6537 -0.5779 0.3027 -0.1835 0.3644 0.0936 112 N6 2pz 0.0230 -0.0120 -0.0350 0.1250 -0.2134 0.1859 -0.1015 0.0658 -0.1154 -0.0173 113 N6 2pz -0.0665 -0.0089 0.0730 -0.2936 0.4520 -0.3601 0.2317 -0.2332 0.3390 0.1516 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0301 0.0193 -0.1731 -0.0297 -0.0104 -0.1156 0.3663 0.0249 0.0110 -0.1216 2 FE1 1s -0.1220 0.0798 -0.7412 -0.1265 -0.0444 -0.4834 1.5889 0.1091 0.0481 -0.5343 3 FE1 1s 0.0891 -0.0611 0.6682 0.1120 0.0391 0.3672 -1.4412 -0.1026 -0.0440 0.5043 4 FE1 1s 0.0064 -0.0351 -0.2649 -0.0502 -0.0228 0.4505 0.2051 0.0073 -0.0022 -0.0291 5 FE1 1s -0.1018 -0.0763 -1.2818 -0.1006 -0.0192 -0.2649 -1.1900 -0.2213 0.0407 1.0349 6 FE1 1s -0.0139 0.0094 -0.0931 -0.0215 -0.0085 0.0142 -0.0818 -0.0188 -0.0016 0.0832 7 FE1 2px -0.0098 0.0585 0.0141 -0.0407 -0.0221 -0.0040 -0.0009 -0.0005 -0.0048 -0.0007 8 FE1 2px -0.1053 0.6636 0.1687 -0.4955 -0.2647 -0.0496 -0.0093 0.0025 -0.0587 -0.0068 9 FE1 2px 0.1380 -0.8177 -0.2176 0.6375 0.3592 0.0661 0.0128 0.0077 0.0815 0.0115 10 FE1 2px -0.0521 0.1366 0.1762 -0.5788 -0.2383 -0.0378 0.0247 -0.3047 -0.1658 -0.0933 11 FE1 2px -0.1014 0.0262 0.0087 -0.0495 0.0239 -0.0037 -0.0120 -0.0551 0.0057 -0.0113 12 FE1 2pz 0.0054 -0.0002 0.0247 0.0005 -0.0026 0.0528 0.0286 0.0030 -0.0008 -0.0089 13 FE1 2pz 0.0586 -0.0045 0.3097 0.0077 -0.0307 0.6416 0.3376 0.0385 -0.0093 -0.1140 14 FE1 2pz -0.0705 0.0007 -0.4035 -0.0088 0.0413 -0.8486 -0.4965 -0.0554 0.0126 0.1671 15 FE1 2pz 0.0138 0.0622 0.5992 0.0610 -0.0210 0.6028 1.3288 0.1655 0.0039 -0.6355 16 FE1 2pz 0.0420 -0.0110 0.2949 0.0415 0.0158 -0.0811 0.2336 0.0584 -0.0044 -0.2693 17 FE1 3d0 0.0040 0.0035 0.0310 0.0007 -0.0014 0.0470 0.0272 0.0046 -0.0028 -0.0212 18 FE1 3d0 -0.0025 -0.0184 -0.1459 -0.0075 0.0026 -0.1143 -0.1086 -0.0262 0.0076 0.1181 19 FE1 3d0 0.0053 0.0595 -0.0616 -0.0883 -0.0252 -0.0746 -0.3749 -0.0264 -0.0222 0.0706 20 FE1 3d1+ 0.0750 -0.0550 -0.0088 0.0338 0.0192 0.0117 0.0103 -0.0130 -0.0125 -0.0077 21 FE1 3d1+ -0.1720 0.2590 0.0341 -0.0936 -0.0943 -0.0281 -0.0209 0.0744 0.0477 0.0273 22 FE1 3d1+ 0.0886 0.1234 -0.0076 0.0992 0.0720 0.0768 0.0900 0.1117 0.0054 -0.0131 23 FE1 3d2+ 0.1289 0.0979 0.0122 -0.0466 -0.0002 -0.0025 0.0037 -0.0030 0.0030 -0.0041 24 FE1 3d2+ -0.3183 -0.3224 -0.0386 0.1252 0.0279 0.0043 -0.0170 -0.0184 -0.0189 0.0078 25 FE1 3d2+ 0.1480 0.0980 0.0086 0.0183 -0.0227 0.0330 0.0520 -0.0874 -0.0071 -0.0543 26 FE1 4f0 -0.0961 0.0370 0.3672 0.1098 0.0459 0.3225 -0.0388 0.0199 -0.0080 -0.0971 27 FE1 4f1+ -0.0485 0.5940 -0.1804 0.5550 0.4845 0.0560 -0.0157 -0.1260 -0.0459 -0.0350 28 FE1 4f2+ -0.0785 -0.2566 -0.0214 0.0794 0.0142 0.0203 0.0277 -0.3569 -0.1446 -0.1264 29 FE1 4f3+ -0.0227 0.0167 -0.1095 -0.0223 -0.0096 -0.0902 0.2347 -0.0370 0.0005 0.1962 30 FE2 1s 0.0027 -0.0057 0.1756 0.0548 0.0286 -0.1817 -0.0871 0.0100 0.0118 -0.0711 31 FE2 1s 0.0122 -0.0231 0.7282 0.2259 0.1184 -0.7601 -0.3763 0.0457 0.0506 -0.3156 32 FE2 1s -0.0132 0.0178 -0.5711 -0.1703 -0.0898 0.5974 0.3460 -0.0507 -0.0446 0.3176 33 FE2 1s -0.0102 -0.0121 -0.2460 -0.1147 -0.0639 0.5734 0.0051 0.0297 0.0012 -0.1031 34 FE2 1s 0.1208 0.0701 1.3722 0.1551 0.0555 -0.1874 1.0552 0.2339 -0.0318 -1.1126 35 FE2 1s 0.0112 -0.0045 0.1114 0.0213 0.0042 0.0525 0.1239 0.0197 0.0007 -0.0802 36 FE2 2px -0.0194 0.0184 -0.0032 0.0408 -0.0556 -0.0010 -0.0013 0.0395 0.0082 0.0101 37 FE2 2px -0.2122 0.2017 -0.0373 0.4750 -0.6559 -0.0125 -0.0158 0.4702 0.0974 0.1208 38 FE2 2px 0.2647 -0.2542 0.0459 -0.5844 0.8035 0.0153 0.0201 -0.6231 -0.1296 -0.1592 39 FE2 2px -0.2519 0.0010 -0.0631 0.3566 -0.1563 0.0173 -0.0068 0.6715 0.1278 0.1682 40 FE2 2px -0.0568 -0.0140 -0.0129 0.0677 0.0018 0.0040 0.0008 0.0129 -0.0009 0.0030 41 FE2 2pz 0.0035 -0.0010 0.0326 0.0103 0.0056 -0.0519 0.0107 0.0039 0.0025 -0.0235 42 FE2 2pz 0.0398 -0.0125 0.3800 0.1212 0.0654 -0.6057 0.1251 0.0455 0.0299 -0.2738 43 FE2 2pz -0.0485 0.0136 -0.4627 -0.1444 -0.0790 0.7550 -0.1771 -0.0662 -0.0368 0.3813 44 FE2 2pz 0.0800 -0.0050 0.3460 0.0405 0.0010 -0.1423 0.6770 0.1775 0.0047 -0.7343 45 FE2 2pz 0.0252 0.0244 0.3920 0.0397 0.0055 0.1534 0.3909 0.0653 -0.0065 -0.2954 46 FE2 3d0 0.0365 -0.0063 -0.0592 -0.0096 -0.0036 -0.0175 0.0165 -0.0115 0.0026 0.0475 47 FE2 3d0 -0.0827 0.0168 0.1761 0.0228 0.0043 0.0991 0.0030 0.0384 -0.0083 -0.1513 48 FE2 3d0 0.0733 -0.0194 -0.0080 -0.0032 -0.0012 0.0988 0.2755 0.0350 0.0080 -0.1640 49 FE2 3d1+ -0.1280 0.0288 0.0008 0.0453 -0.0648 0.0005 -0.0013 0.0074 -0.0166 0.0011 50 FE2 3d1+ 0.2983 -0.1341 -0.0032 -0.1562 0.2728 -0.0003 0.0028 -0.0387 0.0322 -0.0068 51 FE2 3d1+ -0.2715 0.0090 -0.0046 0.0645 0.1162 0.0432 0.0404 0.1218 -0.0226 0.0082 52 FE2 3d2+ 0.2274 0.0050 -0.0167 0.0637 -0.0694 -0.0018 -0.0015 0.0462 0.0430 0.0135 53 FE2 3d2+ -0.5466 -0.0551 0.0417 -0.1865 0.2442 0.0083 0.0086 -0.1355 -0.1201 -0.0403 54 FE2 3d2+ 0.2922 0.0587 -0.0414 0.1001 -0.0675 -0.0366 -0.0453 0.1534 0.1188 0.0613 55 FE2 4f0 0.0033 -0.0055 -0.3172 -0.0916 -0.0239 0.0792 -0.4811 -0.0223 -0.0352 0.0609 56 FE2 4f1+ -0.0429 0.0710 -0.0044 0.0682 -0.2781 0.0212 -0.0233 -0.5880 0.7185 -0.1111 57 FE2 4f2+ 0.1237 0.0572 -0.0026 0.1755 -0.4160 -0.0300 0.0045 -0.4605 -0.6503 -0.1165 58 FE2 4f3+ -0.0037 -0.0046 0.2390 0.0663 0.0426 -0.0977 0.1962 -0.2192 -0.0216 0.8547 59 H1 1s -0.0700 0.0376 0.0201 -0.0121 -0.0556 -0.0328 0.0169 0.0298 -0.0019 0.0129 60 H1 1s -0.0553 0.0870 0.0381 0.1116 0.0300 0.0952 0.0880 -0.0947 0.0461 -0.0123 61 H23 1s 0.0957 -0.0395 0.0012 0.0299 0.0633 -0.0458 0.0430 -0.0354 0.0058 0.0034 62 H23 1s 0.0206 -0.0543 0.1477 -0.0754 -0.0247 0.1049 0.1138 0.0886 -0.0481 0.0605 63 O1 1s 0.1701 0.3578 0.0831 0.0492 -0.2577 -0.2798 0.0227 0.1123 0.0453 0.0242 64 O1 1s 0.2881 0.4706 0.1309 0.0794 -0.3001 -0.2850 0.0707 0.0973 0.0481 0.0838 65 O1 2px -0.0232 0.1052 0.0430 0.0304 -0.0869 -0.1093 0.0394 0.0327 0.0160 -0.0014 66 O1 2px 0.0753 -0.3700 -0.1354 -0.1167 0.2622 0.1786 -0.1501 -0.0627 -0.0609 -0.0528 67 O1 2px 0.1252 -0.1240 -0.0812 -0.0738 0.0614 -0.0059 -0.0950 -0.0265 -0.0488 0.0272 68 O1 2pz 0.0260 -0.0489 0.1159 0.0644 -0.0564 0.0146 0.0087 -0.0180 0.0022 -0.0461 69 O1 2pz -0.0670 0.1443 -0.2028 -0.1232 0.1631 -0.0278 -0.0150 0.1287 0.0302 0.0817 70 O1 2pz 0.0489 -0.0585 0.1165 0.1954 -0.0725 -0.0970 -0.0810 0.1580 0.0351 0.0079 71 O1 3d0 0.2840 0.1290 -0.0189 0.0680 -0.0191 -0.1187 -0.0812 -0.0155 0.0484 -0.0510 72 O1 3d1+ 0.0107 -0.2744 0.2364 0.4628 -0.1576 0.0235 -0.1252 0.1230 0.0442 -0.0113 73 O1 3d2+ -0.0501 0.1753 0.0587 -0.0156 -0.1850 -0.2268 0.0346 0.1292 0.0071 -0.0250 74 O23 1s -0.3007 -0.2928 0.0876 0.0152 0.3149 -0.5141 0.0544 -0.1325 -0.0239 -0.0350 75 O23 1s -0.4631 -0.3693 0.1883 0.0047 0.3634 -0.5231 0.1446 -0.1585 -0.0319 0.0822 76 O23 2px 0.1335 0.0927 -0.0174 -0.0401 -0.1178 0.0944 -0.0468 0.0731 0.0119 0.0269 77 O23 2px -0.2602 -0.2498 0.0738 0.0994 0.2973 -0.1404 0.1702 -0.1796 -0.0283 -0.0074 78 O23 2px 0.4732 0.0246 0.0566 0.0845 0.0163 -0.0057 0.0899 0.0056 0.0219 -0.0251 79 O23 2py -0.0819 0.0551 -0.0534 -0.0005 -0.0678 0.1909 -0.0598 -0.0017 -0.0037 0.0101 80 O23 2py 0.1822 -0.2321 0.1961 -0.0339 0.2073 -0.3152 0.2367 -0.0119 -0.0266 0.0766 81 O23 2py -0.1734 -0.1306 0.1540 -0.0242 0.0929 0.0108 0.1669 -0.0050 -0.0488 -0.0507 82 O23 2pz -0.0109 0.0288 0.2462 0.0228 0.0936 0.0425 0.0313 0.0414 -0.0011 -0.0798 83 O23 2pz 0.0364 -0.0908 -0.4198 -0.0480 -0.2417 -0.0902 -0.0611 -0.1502 -0.0325 0.0759 84 O23 2pz -0.0385 0.1322 0.4061 -0.1895 0.0890 -0.0703 0.0367 -0.1402 -0.0745 -0.1993 85 O23 3d2- -0.4313 -0.1838 0.0050 0.1170 0.2160 -0.3277 0.0929 -0.1330 -0.0263 -0.1316 86 O23 3d1- -0.2086 -0.0871 -0.5883 0.0816 -0.2119 -0.0004 0.2212 -0.0086 -0.0276 0.0750 87 O23 3d0 -0.4089 -0.1228 0.0100 -0.0506 0.0433 -0.2520 -0.1672 0.0421 -0.0438 -0.0869 88 O23 3d1+ 0.1983 -0.2939 -0.4195 0.3350 -0.1238 0.0253 0.1398 0.2189 0.1221 0.0984 89 O23 3d2+ -0.8498 0.0506 -0.0071 0.0072 -0.0937 0.1917 -0.0683 -0.0290 -0.0892 0.0599 90 N12 1s -0.0006 -0.0271 -0.0135 0.0199 0.0103 -0.0032 -0.0141 -0.0045 0.0024 0.0032 91 N12 2px -0.0231 0.0629 0.0307 -0.0521 -0.0326 0.0158 0.0447 0.0036 -0.0073 -0.0209 92 N12 2px -0.0712 -0.0516 0.0306 -0.0195 0.0243 0.0991 0.1300 0.0038 -0.0002 -0.0708 93 N12 2py 0.0287 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-0.0196 0.0341 105 N45 2py 0.0761 0.0165 -0.0237 0.0541 -0.0712 -0.0352 -0.0165 0.0373 0.0100 0.0299 106 N45 2py 0.0434 0.0208 -0.1063 0.0026 -0.0737 0.1959 -0.1126 0.0797 0.0360 0.1114 107 N45 2pz -0.0150 -0.0181 0.0031 -0.0424 0.0572 0.0084 0.0221 -0.0233 -0.0054 -0.0270 108 N45 2pz 0.1677 -0.0180 0.0431 -0.0128 0.0167 -0.1589 0.1128 -0.0417 -0.0173 -0.0947 109 N6 1s 0.0090 0.0047 0.0002 0.0077 -0.0173 0.0065 0.0004 0.0066 0.0008 -0.0024 110 N6 2px 0.0355 0.0274 0.0056 0.0607 -0.0843 0.0158 0.0085 0.0559 0.0112 0.0023 111 N6 2px -0.0289 -0.0052 0.0425 0.0548 -0.0292 -0.1201 0.0478 0.0942 0.0175 -0.0195 112 N6 2pz 0.0109 0.0216 -0.0012 0.0362 -0.0576 0.0011 0.0092 0.0278 0.0065 -0.0041 113 N6 2pz -0.0886 -0.0026 0.0170 0.0426 -0.0013 -0.0562 0.0670 0.0695 0.0158 -0.0327 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2416 0.0354 0.1550 0.0937 -0.0043 0.0055 0.0297 0.0031 0.1289 -0.0652 2 FE1 1s -1.0777 0.1573 0.6867 0.4237 -0.0298 0.0316 0.1788 0.0166 0.7046 -0.3548 3 FE1 1s 1.0839 -0.1552 -0.6641 -0.4345 0.0797 -0.0595 -0.3789 -0.0233 -1.0285 0.4922 4 FE1 1s -0.6651 0.0914 0.4234 0.4969 -0.1973 0.1538 1.4968 0.2345 1.4615 -1.0091 5 FE1 1s -0.0667 -0.0784 -0.9451 1.9779 -1.2700 0.4567 2.3886 -0.4619 2.0922 -0.0909 6 FE1 1s -0.0137 0.0109 -0.0529 0.1730 0.0391 -0.0174 0.0295 -0.0017 -0.0186 -0.0471 7 FE1 2px 0.0031 0.0204 -0.0007 0.0002 0.0097 0.0063 0.0031 -0.0062 0.0025 0.0032 8 FE1 2px 0.0366 0.2476 -0.0075 0.0037 0.1240 0.0810 0.0696 -0.1040 0.0700 0.0840 9 FE1 2px -0.0536 -0.3471 0.0118 -0.0043 -0.2577 -0.1465 -0.1415 0.1852 -0.1511 -0.1400 10 FE1 2px 0.0968 0.4374 -0.0248 -0.0045 1.4255 0.3439 0.6525 0.0285 0.9712 0.1335 11 FE1 2px -0.0105 -0.0241 -0.0022 -0.0033 -0.1181 0.1430 0.0677 -0.1427 0.0989 0.2096 12 FE1 2pz -0.0014 -0.0008 0.0190 -0.0039 0.0007 -0.0003 0.0000 0.0009 -0.0057 0.0015 13 FE1 2pz -0.0256 -0.0086 0.2374 -0.0501 0.0067 -0.0033 -0.0054 0.0207 -0.0996 0.0141 14 FE1 2pz 0.0241 0.0129 -0.3446 0.0888 -0.0275 0.0129 0.0522 -0.0379 0.2545 -0.0535 15 FE1 2pz 0.1072 -0.0222 0.7376 -0.7072 0.3900 -0.2060 -1.6013 0.0250 -1.8492 0.7743 16 FE1 2pz 0.0554 -0.0049 0.1998 -0.6707 0.1130 -0.0395 -0.3479 0.0996 -0.3456 0.1179 17 FE1 3d0 0.0041 0.0030 0.0454 -0.0303 0.0507 -0.0211 -0.1079 0.0020 -0.0935 0.0217 18 FE1 3d0 -0.0276 -0.0094 -0.1631 0.1726 -0.1961 0.0869 0.5112 -0.0039 0.4342 -0.1384 19 FE1 3d0 -0.0002 0.0576 -0.2086 0.0241 0.4371 -0.1463 -0.5752 -0.0014 -0.2958 -0.0220 20 FE1 3d1+ 0.0086 0.0235 0.0047 -0.0017 0.1962 -0.0246 0.0496 0.0168 0.0600 0.0117 21 FE1 3d1+ -0.0316 -0.0647 -0.0042 0.0066 -0.8041 0.1315 -0.2353 -0.2107 -0.3165 0.0362 22 FE1 3d1+ -0.0395 -0.0239 0.0722 0.0211 0.2379 -0.2098 -0.0779 0.0509 -0.2124 0.2497 23 FE1 3d2+ 0.0017 0.0418 0.0048 0.0051 -0.1557 0.0138 -0.0151 0.0100 0.0035 0.0478 24 FE1 3d2+ 0.0052 -0.1072 -0.0212 -0.0186 0.6293 -0.0951 0.0898 0.0369 0.0440 -0.2343 25 FE1 3d2+ -0.0441 0.0744 0.0591 0.0414 -0.7639 0.7932 0.1489 -0.0781 0.4442 0.7910 26 FE1 4f0 -0.0420 -0.0008 0.0804 -0.1108 -0.0204 0.0078 0.0271 0.0038 0.0117 0.0150 27 FE1 4f1+ 0.0253 0.0728 -0.0097 -0.0053 0.0800 -0.0139 0.0168 0.0714 0.0320 -0.0544 28 FE1 4f2+ 0.1589 0.8241 -0.0105 0.0171 -0.1416 -0.0170 -0.0330 -0.0391 -0.0650 0.0057 29 FE1 4f3+ 0.7913 -0.1374 0.4502 -0.0483 -0.0336 0.0122 0.0446 -0.0036 0.0775 -0.0166 30 FE2 1s -0.0092 -0.0009 0.1754 0.3905 0.0284 -0.0135 -0.1532 -0.0077 -0.0687 0.0776 31 FE2 1s -0.0351 -0.0046 0.7656 1.7234 0.1367 -0.0669 -0.7927 -0.0374 -0.3847 0.4252 32 FE2 1s 0.0116 0.0074 -0.7144 -1.6452 -0.1604 0.0812 0.9747 0.0301 0.6249 -0.6141 33 FE2 1s 0.1427 -0.0441 0.3679 0.8743 0.0669 -0.0488 -1.0299 0.0947 -1.4294 1.1169 34 FE2 1s 0.1186 0.0618 0.7184 -2.4843 1.1071 -0.4123 -1.9864 0.3337 -2.0269 0.2771 35 FE2 1s 0.0124 -0.0091 0.0756 -0.0977 0.0004 0.0035 -0.1222 0.0088 0.0019 0.0019 36 FE2 2px 0.0017 0.0173 0.0008 -0.0002 -0.0099 -0.0127 -0.0015 -0.0023 -0.0029 -0.0006 37 FE2 2px 0.0219 0.2125 0.0093 -0.0030 -0.1291 -0.2231 -0.0176 -0.0466 -0.0343 -0.0197 38 FE2 2px -0.0278 -0.2742 -0.0124 0.0027 0.2191 0.4113 0.0397 0.0424 0.0727 0.0638 39 FE2 2px 0.0141 0.1183 0.0081 0.0043 -0.4631 -1.7374 -0.2914 0.8837 -0.3638 -0.7263 40 FE2 2px 0.0009 -0.0203 -0.0009 -0.0069 -0.0072 -0.0408 -0.0700 -0.1244 -0.0790 -0.0570 41 FE2 2pz -0.0046 0.0013 0.0111 -0.0453 0.0019 -0.0009 -0.0071 -0.0004 -0.0020 0.0022 42 FE2 2pz -0.0568 0.0158 0.1349 -0.5611 0.0208 -0.0119 -0.1311 -0.0089 -0.0279 0.0432 43 FE2 2pz 0.0684 -0.0207 -0.1770 0.7930 -0.0437 0.0247 0.2629 0.0121 0.1103 -0.1166 44 FE2 2pz 0.1190 -0.0106 0.3512 -1.7484 0.2215 -0.1441 -1.0131 0.1153 -1.8099 1.0310 45 FE2 2pz 0.0419 0.0048 0.2403 -0.3751 0.3074 -0.1116 -0.6420 0.0753 -0.4752 0.0024 46 FE2 3d0 -0.0061 0.0004 -0.0500 0.0824 -0.0108 0.0063 0.0161 -0.0126 0.1068 -0.0445 47 FE2 3d0 0.0380 -0.0044 0.1789 -0.2567 0.0576 -0.0299 -0.1011 0.0563 -0.5158 0.2043 48 FE2 3d0 -0.0118 -0.0117 -0.0994 -0.2967 -0.1024 0.0043 -0.2322 -0.1604 0.5312 0.1293 49 FE2 3d1+ -0.0004 0.0068 0.0020 -0.0004 0.0264 0.2444 -0.0142 -0.0519 -0.0206 0.0020 50 FE2 3d1+ 0.0007 -0.0482 -0.0078 -0.0005 -0.0628 -0.9772 0.0484 0.3707 0.0987 -0.0951 51 FE2 3d1+ -0.0365 -0.0603 0.0481 0.0176 -0.1752 0.4483 -0.2418 0.3859 -0.3964 -0.5829 52 FE2 3d2+ 0.0073 0.0472 -0.0010 0.0012 0.0453 0.1177 -0.0111 0.0145 -0.0077 0.0331 53 FE2 3d2+ -0.0219 -0.1456 0.0047 -0.0027 -0.1273 -0.5023 0.0438 0.0448 0.0426 -0.1741 54 FE2 3d2+ 0.0211 0.0491 -0.0336 -0.0143 -0.1866 0.2604 -0.2595 0.3758 -0.2026 0.2908 55 FE2 4f0 -0.2937 0.0795 0.6990 -0.2157 0.0218 -0.0086 -0.0395 -0.0054 -0.0043 -0.0045 56 FE2 4f1+ -0.0200 -0.1180 0.0071 -0.0143 -0.0027 -0.0663 -0.0050 0.0886 0.0039 -0.0549 57 FE2 4f2+ -0.0474 -0.3055 -0.0055 0.0062 -0.0391 -0.1007 -0.0113 0.0857 -0.0004 -0.0266 58 FE2 4f3+ -0.2800 0.0823 0.0521 -0.0534 0.0080 -0.0038 -0.0187 0.0014 -0.0423 0.0291 59 H1 1s 0.0030 0.0273 0.0036 0.0090 -0.0440 -0.0151 -0.4674 -0.8471 0.2414 -0.5893 60 H1 1s 0.0078 -0.1035 0.0085 0.0329 0.1562 -0.3039 -0.1661 -0.8070 -0.0300 1.2999 61 H23 1s 0.0002 -0.0264 0.0075 0.0137 0.0959 -0.0195 -1.0523 0.6097 0.9292 0.4868 62 H23 1s 0.0882 0.0868 -0.0266 0.0855 -0.0710 0.2400 -0.6698 0.6592 -0.0572 -1.3801 63 O1 1s 0.0065 0.0983 0.0214 0.0230 -0.3296 0.5915 -0.0929 -0.0241 -0.4259 -0.1334 64 O1 1s 0.0475 0.0322 0.0277 0.0472 -0.5011 0.9223 -0.2110 -0.0551 -0.8223 -0.3920 65 O1 2px -0.0058 0.0262 0.0284 0.0242 0.0053 0.0174 -0.1524 -0.3773 -0.0169 0.2224 66 O1 2px -0.0225 -0.0207 -0.0666 -0.0876 0.2270 -0.2904 0.7115 1.5014 0.1226 -0.5942 67 O1 2px 0.0229 -0.0345 -0.0503 -0.1115 0.3737 -0.2725 -0.0084 0.3870 -0.0873 -0.4127 68 O1 2pz -0.0073 0.0253 0.0561 -0.0605 0.1165 0.1704 0.1067 -0.1250 0.2434 -0.0246 69 O1 2pz 0.0463 -0.1075 -0.0780 0.1037 -0.5451 -0.6894 -0.5151 0.3963 -0.9575 0.1044 70 O1 2pz 0.0317 0.0288 -0.0213 -0.2617 0.1062 -0.6546 -0.6501 0.0316 -0.5001 -0.3557 71 O1 3d0 -0.0154 0.0055 -0.0409 -0.0742 -0.0537 0.0584 -0.1517 -0.3596 0.0474 -0.1046 72 O1 3d1+ 0.0351 0.0161 0.1190 0.0123 0.3938 0.3219 0.1659 -0.0236 0.1777 -0.0456 73 O1 3d2+ -0.0404 0.1205 0.0579 0.0713 -0.1405 0.2370 0.2273 0.4763 -0.1752 0.1426 74 O23 1s 0.0214 -0.0596 0.0161 0.0278 0.5743 -0.6675 0.4292 0.1106 -0.1607 -0.0573 75 O23 1s 0.1561 -0.0013 0.0126 0.0714 0.9233 -1.0564 0.7253 0.2151 -0.2605 0.0058 76 O23 2px 0.0248 0.1004 -0.0268 -0.0146 0.0867 -0.1039 0.2098 -0.0649 -0.1201 -0.0754 77 O23 2px -0.0016 -0.2293 0.0577 0.0651 -0.1126 0.1626 -0.7700 0.3054 0.4437 0.2035 78 O23 2px -0.0219 -0.0514 0.0515 0.1394 -0.2343 0.4074 -0.0907 0.3691 -0.1221 0.0847 79 O23 2py -0.0034 -0.0355 -0.0356 -0.0453 -0.1177 0.1198 0.2727 -0.3184 -0.1131 0.3968 80 O23 2py 0.1196 0.0981 0.0636 0.1482 0.5977 -0.5777 -1.0869 1.2215 0.5947 -1.2310 81 O23 2py -0.0014 -0.0311 0.0588 0.1785 0.4607 -0.5152 0.0346 0.1040 0.0577 -0.5707 82 O23 2pz -0.0377 -0.0301 0.1270 -0.1176 -0.1881 -0.1332 0.0037 0.0935 0.1961 -0.1085 83 O23 2pz 0.1892 0.1013 -0.2075 0.1885 0.8213 0.5474 -0.1959 -0.3087 -0.7554 0.5555 84 O23 2pz -0.0461 0.0579 0.1227 -0.4470 0.7312 0.3873 -0.7755 0.1213 -0.4022 0.4177 85 O23 3d2- -0.1344 -0.2352 0.1115 0.1111 0.0401 -0.1009 0.5485 -0.3579 -0.4197 -0.0801 86 O23 3d1- -0.0208 0.0746 -0.2095 -0.0482 0.5119 0.3296 -0.1163 -0.0448 -0.1262 0.1814 87 O23 3d0 -0.0266 0.0060 -0.0941 -0.1509 0.0433 -0.0631 -0.2930 0.2674 0.3676 0.1066 88 O23 3d1+ -0.0466 -0.0614 -0.1005 -0.0197 0.0068 0.0127 -0.1138 0.0109 -0.1223 0.0800 89 O23 3d2+ 0.0173 -0.1979 -0.0640 -0.0673 -0.1237 0.2460 -0.3723 0.0858 0.1353 0.1093 90 N12 1s -0.0061 -0.0095 -0.0065 0.0079 -0.0227 0.0184 0.0161 0.0004 0.0013 0.0142 91 N12 2px -0.0140 0.0347 0.0344 -0.0063 0.0437 0.0240 0.1546 -0.0080 0.2732 0.1231 92 N12 2px -0.0573 -0.0301 0.0766 -0.0303 0.0520 -0.1201 -0.1346 0.0479 -0.1383 -0.1348 93 N12 2py -0.0275 0.0393 0.0618 -0.0115 0.0377 -0.0343 0.0995 -0.0003 0.0727 -0.1671 94 N12 2py -0.1208 0.0737 0.1866 -0.0238 0.0659 0.1337 -0.1230 0.0382 -0.0609 0.1717 95 N12 2pz -0.0224 0.0279 0.0556 -0.0087 0.0526 -0.0339 -0.1962 -0.0490 -0.2307 0.1186 96 N12 2pz -0.0870 0.0324 0.1630 0.0326 0.0234 0.0730 0.0705 0.0346 0.0059 -0.0896 97 N3 1s 0.0007 0.0090 -0.0070 0.0039 0.0056 -0.0111 0.0253 -0.0067 0.0140 -0.0010 98 N3 2px 0.0098 0.0261 -0.0144 0.0031 0.1347 -0.0614 -0.0704 0.0703 -0.1005 -0.1502 99 N3 2px 0.0443 0.0198 -0.0664 0.0346 -0.0566 0.0912 0.0813 0.0476 0.1390 -0.0419 100 N3 2pz -0.0364 -0.0516 0.0514 -0.0073 -0.0810 0.0331 -0.0544 0.0579 -0.0103 -0.0541 101 N3 2pz -0.0686 -0.0194 0.0855 0.0282 -0.0750 -0.0656 0.0942 -0.0089 0.0003 -0.0287 102 N45 1s -0.0011 -0.0064 0.0067 0.0141 -0.0113 0.0151 -0.0066 0.0074 -0.0094 0.0171 103 N45 2px 0.0038 0.0190 -0.0024 0.0331 -0.0046 -0.0996 -0.0256 0.1170 -0.0705 0.0515 104 N45 2px -0.0167 -0.0360 0.0069 0.3155 0.0203 0.1925 -0.0156 0.0125 0.0568 -0.1995 105 N45 2py 0.0064 0.0288 -0.0044 0.0588 0.0132 -0.0420 0.0244 -0.0690 -0.0508 -0.0153 106 N45 2py 0.0053 0.0364 -0.0295 0.5339 -0.1137 -0.0679 -0.0459 0.1105 0.2439 0.0727 107 N45 2pz -0.0050 -0.0202 0.0015 -0.0654 -0.0051 0.0310 -0.0235 0.1120 -0.1619 -0.0034 108 N45 2pz -0.0143 0.0006 -0.1052 -0.5234 0.1066 0.0046 -0.0123 -0.1310 0.2822 0.0703 109 N6 1s 0.0016 0.0059 0.0033 0.0055 0.0132 -0.0110 0.0043 -0.0061 -0.0043 -0.0082 110 N6 2px 0.0035 0.0339 0.0040 -0.0348 0.0071 -0.0762 0.0176 -0.0114 0.0519 -0.0766 111 N6 2px 0.0099 0.0280 -0.0042 -0.3116 0.0003 -0.0109 -0.0772 0.1864 -0.2129 -0.0400 112 N6 2pz 0.0023 0.0206 0.0023 -0.0328 0.0052 -0.0321 0.0211 -0.0952 -0.0380 0.1325 113 N6 2pz -0.0178 0.0111 -0.0340 -0.2397 -0.1350 -0.0229 -0.0581 0.0525 0.0649 -0.0349 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0564 -0.0309 -0.0488 -0.1590 -0.0408 -0.0359 -0.0234 0.0574 -0.1311 -0.0575 2 FE1 1s 0.3082 -0.1700 -0.2821 -0.8802 -0.2322 -0.2164 -0.1369 0.3453 -0.8027 -0.3573 3 FE1 1s -0.4341 0.2357 0.4827 1.1808 0.3344 0.3808 0.1972 -0.5335 1.2109 0.5914 4 FE1 1s 0.6678 -0.6455 -1.2787 -2.9958 -0.9786 -1.2191 -0.7886 1.5854 -4.5476 -1.2290 5 FE1 1s 1.3180 0.6134 0.2948 -2.4855 1.6186 -0.4975 1.5736 -1.0992 -0.2388 1.4868 6 FE1 1s 0.1225 0.0312 0.1345 -0.4980 0.0282 -0.1833 0.0557 0.0390 -0.0572 -0.0411 7 FE1 2px -0.0003 -0.0010 0.0000 0.0000 -0.0012 0.0002 -0.0033 -0.0004 0.0008 -0.0051 8 FE1 2px -0.0161 0.0538 -0.0266 -0.0031 0.0229 0.0336 -0.0294 0.0074 0.0014 0.1295 9 FE1 2px 0.0740 -0.0879 0.0304 0.0054 -0.0439 -0.0672 0.0606 0.0075 -0.0034 -0.2524 10 FE1 2px -1.2040 0.0179 0.4013 0.0055 -0.1410 0.2331 0.2311 -0.3578 -0.0141 1.1246 11 FE1 2px 0.0575 0.1923 -0.1077 0.0145 0.0343 0.0955 0.2590 0.0370 -0.0530 0.5506 12 FE1 2pz -0.0026 0.0001 0.0000 0.0030 0.0004 0.0010 0.0006 0.0001 -0.0033 -0.0013 13 FE1 2pz -0.0499 -0.0114 -0.0027 0.1214 -0.0200 -0.0261 -0.0184 -0.0230 0.0200 0.0472 14 FE1 2pz 0.1237 0.0129 -0.0275 -0.2611 0.0256 0.0028 0.0308 0.0670 -0.0688 -0.1311 15 FE1 2pz -1.1921 0.0548 0.4380 1.7966 0.2114 1.0209 0.0661 -0.6954 1.1817 1.0893 16 FE1 2pz -0.5499 -0.2478 -0.5144 0.7858 -0.3472 0.5235 -0.3564 0.2308 -0.1220 -0.1602 17 FE1 3d0 -0.0254 0.0072 0.0587 0.0130 -0.0016 0.0115 -0.0054 0.0006 0.0009 0.0013 18 FE1 3d0 0.1880 -0.0137 -0.1714 -0.1225 -0.0087 -0.0826 0.0104 0.0109 -0.0228 -0.0203 19 FE1 3d0 0.2580 0.0884 0.3568 -0.7594 -0.0371 -0.7024 0.0279 0.3325 -0.0756 -0.7228 20 FE1 3d1+ -0.0811 0.0357 0.0250 -0.0057 0.0787 -0.0031 0.0458 -0.0289 -0.0176 -0.0350 21 FE1 3d1+ 0.4640 -0.1439 -0.1433 0.0162 -0.2991 0.0077 -0.3038 0.1382 0.0742 0.1918 22 FE1 3d1+ 0.2889 0.3131 -0.0250 -0.0950 1.0808 -0.2337 0.3025 0.5137 -0.1213 -0.5520 23 FE1 3d2+ -0.0259 0.0000 0.0411 -0.0111 0.0376 -0.0155 -0.0517 0.0033 -0.0031 0.0225 24 FE1 3d2+ -0.0053 0.0076 -0.1225 0.0503 -0.1655 0.0628 0.2633 -0.0379 0.0102 -0.1321 25 FE1 3d2+ -0.7136 0.1442 0.5404 -0.2031 0.7953 -0.0987 -0.3784 0.0713 -0.0652 0.2419 26 FE1 4f0 -0.0481 -0.0229 -0.0924 0.0336 -0.0087 0.0193 -0.0073 0.0148 -0.0408 -0.0197 27 FE1 4f1+ -0.0578 -0.0009 0.0084 0.0040 -0.0182 0.0100 0.0083 -0.0159 0.0045 0.0180 28 FE1 4f2+ 0.1063 -0.0238 -0.0416 0.0040 0.0084 -0.0016 0.0020 0.0037 -0.0039 0.0096 29 FE1 4f3+ 0.0188 -0.0062 -0.0442 -0.0040 -0.0046 -0.0132 0.0020 0.0123 -0.0039 -0.0298 30 FE2 1s -0.1536 -0.0353 -0.1342 0.1520 -0.0028 0.0851 -0.0134 0.0122 -0.1148 -0.0005 31 FE2 1s -0.8448 -0.1975 -0.7492 0.8461 -0.0152 0.4679 -0.0772 0.0738 -0.7076 -0.0021 32 FE2 1s 1.2271 0.2996 1.1205 -1.1742 0.0160 -0.5697 0.1070 -0.1111 1.0464 -0.0076 33 FE2 1s -2.5446 -0.6972 -2.4327 2.8508 -0.3509 1.2360 -0.5822 0.5387 -3.7018 0.1718 34 FE2 1s -0.9703 -0.2290 0.1876 2.6535 -0.9723 0.1266 -0.8689 0.3287 3.4881 -1.3260 35 FE2 1s -0.0729 -0.0281 -0.0171 0.5007 -0.0593 0.1790 -0.0967 -0.0525 0.0634 0.0637 36 FE2 2px 0.0038 0.0010 -0.0020 -0.0002 0.0021 -0.0001 -0.0023 -0.0027 -0.0007 0.0066 37 FE2 2px 0.0246 0.0359 -0.0113 -0.0009 0.0333 -0.0143 -0.0646 0.0884 0.0137 -0.1235 38 FE2 2px -0.0584 -0.0915 0.0411 0.0014 -0.0890 0.0254 0.1323 -0.1610 -0.0226 0.2403 39 FE2 2px 0.2570 0.7202 -0.3460 0.0140 0.4809 -0.1298 -0.1044 0.5631 0.0263 -1.1203 40 FE2 2px -0.0192 -0.0750 0.1140 0.0262 -0.1786 -0.0850 0.0391 0.4233 0.1055 -0.6762 41 FE2 2pz -0.0039 -0.0007 -0.0028 0.0029 0.0003 -0.0002 0.0003 -0.0008 0.0018 0.0001 42 FE2 2pz -0.0798 -0.0140 -0.0493 0.1011 0.0063 0.0946 -0.0008 -0.0003 -0.0019 0.0024 43 FE2 2pz 0.2212 0.0474 0.1653 -0.2376 -0.0140 -0.1627 0.0030 0.0002 0.0269 -0.0057 44 FE2 2pz -2.0792 -0.4779 -1.5186 2.0267 -0.0345 0.4969 -0.1763 -0.0640 -0.5612 0.4389 45 FE2 2pz -0.1306 -0.0127 0.3324 1.2026 -0.2356 -0.0288 -0.2787 -0.0808 0.8982 -0.0829 46 FE2 3d0 0.0887 0.0270 0.0741 0.0181 -0.0056 0.0150 -0.0021 0.0076 -0.0176 -0.0091 47 FE2 3d0 -0.3964 -0.1066 -0.2720 0.0102 0.0261 -0.0370 -0.0017 -0.0508 0.0572 0.0832 48 FE2 3d0 -0.0971 0.1598 -0.0831 1.6713 0.0150 0.3339 0.1032 -0.0056 0.0452 0.1643 49 FE2 3d1+ 0.0197 -0.0452 0.0123 0.0053 0.0424 -0.0040 -0.0177 0.0357 0.0040 -0.0295 50 FE2 3d1+ -0.1264 0.2186 -0.0457 -0.0121 -0.1522 0.0160 0.1767 -0.1484 -0.0340 0.1736 51 FE2 3d1+ 0.2567 0.0631 -0.1443 -0.0014 1.4412 -0.1290 -0.4074 0.0933 -0.1323 -0.8478 52 FE2 3d2+ 0.0274 0.0695 -0.0321 -0.0099 -0.0635 0.0030 -0.0361 -0.0167 0.0105 -0.0143 53 FE2 3d2+ -0.1353 -0.2251 0.1155 0.0387 0.2627 -0.0114 0.1893 0.0239 -0.0566 0.0689 54 FE2 3d2+ 0.4909 1.0386 -0.4844 -0.0900 -0.8184 0.0331 -0.4890 0.3412 0.1881 0.0521 55 FE2 4f0 0.0229 0.0199 0.0674 0.0563 0.0017 0.0133 0.0015 -0.0139 0.0404 0.0143 56 FE2 4f1+ -0.0208 0.0196 -0.0039 0.0036 0.0394 0.0007 0.0102 0.0020 -0.0034 -0.0045 57 FE2 4f2+ -0.0036 0.0785 -0.0238 -0.0043 0.0213 0.0002 -0.0064 0.0021 -0.0049 0.0044 58 FE2 4f3+ -0.0545 -0.0173 -0.0578 0.0040 0.0062 -0.0064 0.0057 -0.0008 0.0047 -0.0003 59 H1 1s -0.2385 0.3352 -0.2981 -0.1342 0.1735 -0.2549 -0.2225 -0.1070 0.1512 0.1955 60 H1 1s 1.1317 -0.3734 0.5799 -0.4144 0.2223 1.2265 -0.3974 0.0726 0.8092 -0.2045 61 H23 1s 0.2074 -0.5328 -0.2384 -0.1583 -0.0125 -0.5632 0.2923 -0.1273 0.2891 0.0472 62 H23 1s -0.4236 0.8731 1.4964 -0.8362 0.1798 2.3387 0.8704 -0.6622 1.3369 0.3079 63 O1 1s 0.3527 -0.0772 0.5137 0.2500 -0.4038 -0.3799 0.3756 0.1066 0.0032 0.1897 64 O1 1s 0.6331 -0.1630 1.0033 0.4510 -0.8281 -0.7716 0.9238 0.1591 0.0246 0.4769 65 O1 2px 0.3214 -0.0667 0.1356 -0.1284 0.0596 0.2410 -0.1788 0.0107 0.1368 0.0449 66 O1 2px -1.1652 0.0719 -0.6256 0.4824 -0.1914 -0.7616 0.6542 0.0193 -0.8142 -0.3096 67 O1 2px -0.2428 -0.4602 -0.3726 0.1445 -0.2284 -0.0846 0.0886 0.0715 -1.4360 -0.0212 68 O1 2pz -0.1095 -0.1152 0.1555 0.1221 -0.1218 0.0217 -0.0006 0.0142 0.0628 -0.2651 69 O1 2pz 0.2773 0.3318 -0.5272 -0.1459 0.4056 -0.0174 -0.0430 -0.0182 -0.1696 0.7889 70 O1 2pz -0.0940 -0.1789 0.1741 0.6051 -1.3952 -0.0656 -0.3534 0.5613 0.8394 -2.7358 71 O1 3d0 0.0287 -0.0186 -0.1140 -0.0398 0.0595 -0.0458 -0.0701 -0.0858 0.1054 -0.0009 72 O1 3d1+ 0.0979 0.0441 0.0334 -0.2215 0.0102 -0.0585 0.0436 -0.0136 -0.0468 0.0727 73 O1 3d2+ 0.1291 -0.1340 0.1884 0.0875 -0.0550 0.0174 0.0488 -0.0341 0.0701 -0.0172 74 O23 1s 0.2426 0.4910 0.8095 0.4184 0.2481 -0.5408 -0.5386 -0.1022 0.0059 0.2126 75 O23 1s 0.5046 0.9288 1.5630 0.7188 0.5531 -1.0644 -1.2431 -0.2602 0.1013 0.5024 76 O23 2px 0.0847 -0.3824 -0.2665 0.1451 0.1803 -0.1919 -0.2455 -0.2983 -0.1475 -0.0571 77 O23 2px -0.0731 1.0074 1.0483 -0.5014 -0.4006 0.6451 0.8302 0.6822 0.8055 0.3382 78 O23 2px 0.3842 -0.2731 0.3928 -0.2238 0.4876 0.0113 -0.3160 -1.7270 1.1550 0.4769 79 O23 2py 0.0400 0.0090 -0.3685 0.1869 -0.1255 -0.4154 -0.1406 0.3455 -0.1592 -0.0589 80 O23 2py -0.0395 0.1137 1.5929 -0.6836 0.4912 1.3443 0.6571 -1.3394 1.0851 0.3957 81 O23 2py 0.2136 0.1139 0.6771 -0.0461 0.2334 0.1324 1.0559 -0.2454 2.3317 0.2777 82 O23 2pz 0.3477 0.1960 -0.0920 0.2392 0.0452 0.0648 -0.0346 0.0406 0.0211 0.0707 83 O23 2pz -1.3885 -0.5822 0.2039 -0.2750 -0.1021 -0.0052 0.1683 -0.2831 -0.0388 0.0124 84 O23 2pz -0.0965 0.2268 0.0789 0.9970 0.6372 0.1560 -0.3013 0.1326 0.6521 0.5143 85 O23 3d2- 0.0728 0.1642 0.1957 0.1076 -0.0013 0.0396 0.0051 0.0042 0.1218 0.0512 86 O23 3d1- -0.2482 0.0372 -0.1257 0.3880 -0.0249 0.1795 0.0444 -0.0919 0.0570 0.1634 87 O23 3d0 -0.0475 -0.0316 -0.1077 -0.0715 0.0398 -0.0982 0.1553 -0.0006 0.2206 -0.0032 88 O23 3d1+ -0.1376 -0.0108 -0.0396 0.2155 0.1484 0.0722 0.0079 -0.0371 0.0099 0.0366 89 O23 3d2+ 0.1316 -0.2895 -0.1163 -0.0531 -0.0830 -0.0376 0.0830 0.0060 -0.0705 0.0068 90 N12 1s 0.0075 0.0070 -0.0011 -0.0203 0.0099 -0.0033 0.0101 -0.0060 0.0405 -0.0189 91 N12 2px -0.3105 0.0058 0.0766 -0.0381 0.1402 0.0520 -0.4477 -0.0703 0.0197 0.2217 92 N12 2px -0.0283 -0.2077 -0.0289 -0.1027 -0.3040 0.0111 -0.5096 -0.1886 -0.0931 0.3972 93 N12 2py 0.1996 -0.1023 -0.3596 0.0801 -0.1619 0.2109 0.2357 0.1080 0.1244 0.0149 94 N12 2py -0.2713 -0.0357 0.0937 -0.2576 0.0743 -0.0677 -0.0516 0.3875 -0.1381 -0.1966 95 N12 2pz 0.0339 0.1381 0.2354 0.0075 0.1710 -0.2200 0.1788 -0.1040 -0.1230 -0.1542 96 N12 2pz -0.0171 0.0087 0.1873 0.1805 -0.2375 -0.0599 -0.1570 -0.2229 -0.0469 -0.0808 97 N3 1s -0.0086 0.0070 -0.0092 -0.0073 0.0218 0.0099 0.0221 -0.0170 0.0124 0.0226 98 N3 2px -0.0105 -0.1279 0.0866 0.0050 -0.2767 -0.0391 -0.3183 0.2117 0.1754 0.1427 99 N3 2px -0.0816 -0.1256 0.1719 0.1077 -0.0997 0.0161 -0.3296 0.1194 0.2190 0.2299 100 N3 2pz -0.0580 -0.0799 0.0523 0.0104 -0.1472 -0.0038 -0.2103 0.0525 0.0994 0.1052 101 N3 2pz 0.0960 0.0366 -0.0235 0.0761 0.0948 -0.0122 0.0266 0.2781 -0.0002 -0.0558 102 N45 1s -0.0029 0.0130 -0.0059 0.0257 0.0017 0.0153 0.0023 0.0038 0.0646 0.0212 103 N45 2px 0.0389 0.2895 -0.2460 -0.1409 -0.0061 0.0373 -0.3410 -0.2023 0.1866 -0.3807 104 N45 2px 0.0575 -0.0705 -0.0810 0.1956 0.4540 0.0926 -0.3229 -0.2571 -0.0776 -0.6714 105 N45 2py -0.1692 -0.3177 -0.0317 -0.1256 0.1800 0.0081 0.2327 0.3806 0.2139 0.1353 106 N45 2py 0.1692 0.3578 -0.2205 0.3489 -0.1852 0.2173 0.0097 0.5136 -0.0450 0.2593 107 N45 2pz -0.1253 -0.0522 -0.2546 -0.1273 0.3025 0.0705 -0.0754 0.3192 0.2907 -0.1133 108 N45 2pz -0.0119 -0.0094 -0.0865 0.2918 -0.2474 0.1518 0.1330 0.3782 0.4921 -0.1324 109 N6 1s -0.0087 -0.0084 0.0007 0.0141 0.0065 0.0067 0.0048 0.0009 0.0309 -0.0282 110 N6 2px 0.0596 -0.0510 0.0978 0.1324 0.1575 0.0082 -0.0216 0.1803 -0.0855 0.0605 111 N6 2px 0.1350 0.2016 -0.1149 -0.1892 0.0871 -0.0743 -0.1995 0.1800 0.1430 -0.0425 112 N6 2pz -0.1392 -0.0455 -0.0543 -0.1012 -0.2933 0.0021 0.1348 -0.2560 0.0596 -0.0114 113 N6 2pz -0.0007 0.0718 -0.0648 0.0862 0.1358 0.0178 -0.0598 -0.2079 0.1187 -0.2020 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1091 -0.0266 0.0371 0.0487 0.0065 0.0045 0.0483 0.0231 0.0068 -0.0048 2 FE1 1s -0.6842 -0.1682 0.2348 0.3109 0.0457 0.0271 0.3532 0.2033 0.0404 0.0665 3 FE1 1s 1.1375 0.3046 -0.4466 -0.5617 -0.0544 -0.0605 -0.5713 -0.3003 -0.1388 -0.0967 4 FE1 1s -2.3673 -0.2642 -0.1034 0.2366 -0.1733 -0.2673 0.4024 1.4476 1.2996 -0.4227 5 FE1 1s 3.8632 0.3521 0.8365 1.4226 -2.4919 3.4025 -5.8323 -15.6375 -0.4917 -1.0817 6 FE1 1s -0.1325 -0.0338 -0.0362 0.0294 -0.1476 0.2025 -0.1084 -0.8175 0.7382 0.4646 7 FE1 2px 0.0010 -0.0008 0.0057 -0.0068 0.0062 0.0002 -0.0026 -0.0034 -0.0016 0.0014 8 FE1 2px -0.0176 0.0097 -0.1492 0.1542 -0.0440 0.0060 0.0203 0.0106 0.0071 -0.0008 9 FE1 2px 0.0302 -0.0225 0.3504 -0.3542 0.0923 -0.0053 -0.0565 -0.0212 -0.0206 0.0032 10 FE1 2px -0.2695 0.6191 -1.6627 1.7544 -0.4065 0.3092 0.3747 0.1637 0.1888 0.1116 11 FE1 2px -0.0594 0.0605 -0.4781 0.4283 0.0188 0.5572 0.0423 0.1585 0.0786 -0.0062 12 FE1 2pz -0.0013 -0.0009 0.0014 0.0014 -0.0048 0.0040 -0.0058 -0.0204 0.0283 -0.0604 13 FE1 2pz 0.0882 0.0456 -0.0808 -0.0804 0.0394 -0.0368 0.0104 0.0928 -0.0800 0.0419 14 FE1 2pz -0.2496 -0.1218 0.2209 0.2260 -0.0868 0.0950 0.0135 -0.2400 0.2315 -0.1446 15 FE1 2pz 2.1920 0.6955 -0.8516 -0.9197 0.6624 -0.4011 -0.0331 1.4301 -3.0520 0.7500 16 FE1 2pz -0.3916 0.0466 -0.3094 -0.4800 0.5554 -0.8819 0.7498 3.9607 -0.9238 -1.2119 17 FE1 3d0 -0.0081 0.0008 0.0039 0.0075 0.0075 0.0081 0.0730 -0.0043 0.0303 -0.0017 18 FE1 3d0 -0.0263 -0.0096 -0.0609 -0.0467 -0.0698 -0.0436 -0.4437 -0.0091 -0.1069 0.0321 19 FE1 3d0 -1.4218 -0.3677 0.6928 0.3169 0.2502 0.2744 3.6073 0.2128 3.3072 -0.5899 20 FE1 3d1+ 0.0075 0.0047 0.0066 -0.0126 -0.0363 -0.0195 0.0072 0.0074 -0.0052 -0.0005 21 FE1 3d1+ -0.0534 -0.0468 -0.0100 0.0229 0.2288 0.0610 -0.0153 -0.0488 0.0278 0.0185 22 FE1 3d1+ 0.3517 -0.5779 1.6065 -1.3859 -1.9294 0.0676 -0.1535 0.4295 -0.2465 0.1731 23 FE1 3d2+ -0.0129 -0.0001 0.0306 -0.0143 -0.0690 -0.0255 0.0120 0.0053 -0.0058 0.0027 24 FE1 3d2+ 0.0511 0.0135 -0.1622 0.0867 0.3887 0.1634 -0.0902 -0.0263 0.0319 -0.0321 25 FE1 3d2+ 0.1917 0.0319 -0.0255 0.2324 -2.6046 -0.9283 0.7446 0.2740 -0.1752 0.2664 26 FE1 4f0 -0.0289 -0.0160 0.0394 0.0423 0.0006 -0.0037 -0.0173 0.0155 -0.0170 -0.0150 27 FE1 4f1+ -0.0007 0.0048 -0.0388 0.0355 0.0074 -0.0076 0.0106 -0.0041 0.0035 0.0061 28 FE1 4f2+ -0.0124 0.0017 0.0577 -0.0504 0.0035 0.0084 -0.0141 0.0025 -0.0038 0.0000 29 FE1 4f3+ -0.0541 -0.0261 0.0517 0.0516 -0.0026 0.0114 0.0206 -0.0214 0.0148 -0.0034 30 FE2 1s 0.0310 -0.0007 0.0452 0.0434 -0.0021 0.0142 0.0040 -0.0410 -0.0203 -0.0081 31 FE2 1s 0.1954 -0.0037 0.2870 0.2776 -0.0202 0.1033 0.0165 -0.3691 -0.1805 0.0428 32 FE2 1s -0.3292 0.0142 -0.5174 -0.5109 -0.0002 -0.1624 -0.0731 0.5633 0.3615 -0.0510 33 FE2 1s 0.8405 0.3447 -0.1867 -0.0188 -0.3709 0.0150 -1.6689 -0.8089 -1.4363 -0.2606 34 FE2 1s -3.5636 -0.6747 0.1959 -0.5691 2.7954 -3.2312 6.5353 15.6043 0.6886 -0.4905 35 FE2 1s 0.1596 0.0467 0.0115 -0.0440 0.1582 -0.2067 0.1219 0.7195 -0.7785 0.3048 36 FE2 2px -0.0044 0.0079 -0.0003 0.0033 -0.0034 0.0084 0.0014 0.0028 0.0013 0.0006 37 FE2 2px 0.0881 -0.1802 0.0027 -0.0501 0.0362 -0.0428 -0.0116 -0.0108 -0.0029 0.0009 38 FE2 2px -0.1789 0.4067 -0.0011 0.1087 -0.0855 0.0939 0.0259 0.0279 0.0093 0.0002 39 FE2 2px 0.6898 -1.7831 0.4413 -0.8866 0.5309 -0.2212 -0.3083 -0.1380 -0.0952 -0.0095 40 FE2 2px 0.3385 -0.3977 0.0384 -0.1755 0.4708 0.1850 -0.1914 -0.0475 0.0157 -0.0414 41 FE2 2pz 0.0000 0.0000 -0.0022 -0.0018 -0.0042 0.0032 -0.0093 -0.0304 0.0312 0.0626 42 FE2 2pz 0.0294 -0.0115 0.0851 0.0757 0.0425 -0.0123 0.0711 0.0962 -0.0817 -0.0400 43 FE2 2pz -0.0797 0.0325 -0.2363 -0.2185 -0.1059 0.0192 -0.1943 -0.2244 0.2379 0.1484 44 FE2 2pz 1.2610 0.1348 0.7870 0.8123 0.6457 -0.2873 0.3178 1.7945 -2.7333 -0.8643 45 FE2 2pz -0.3441 -0.0761 0.2814 0.1011 0.7902 -0.7322 1.6898 3.3591 -1.2294 1.2371 46 FE2 3d0 -0.0201 -0.0102 0.0134 0.0112 -0.0060 0.0219 0.0188 -0.0382 -0.0523 -0.0080 47 FE2 3d0 0.1919 0.0783 -0.0802 -0.0730 0.0477 -0.1339 -0.1163 0.2551 0.2405 0.0518 48 FE2 3d0 0.2323 -0.2019 0.6497 0.7232 0.0107 0.9861 0.4901 -1.9678 -4.2981 -0.5583 49 FE2 3d1+ 0.0189 -0.0167 -0.0051 -0.0001 -0.0128 0.0330 -0.0017 0.0087 -0.0041 0.0034 50 FE2 3d1+ -0.1050 0.0579 0.0485 -0.0258 0.0950 -0.1432 -0.0067 -0.0408 0.0191 -0.0225 51 FE2 3d1+ 0.7795 -1.8442 0.1485 -0.5380 -0.8264 1.1793 -0.1665 0.4577 -0.0427 0.1096 52 FE2 3d2+ -0.0068 0.0244 0.0154 -0.0089 0.0164 -0.0740 0.0066 -0.0260 -0.0055 -0.0040 53 FE2 3d2+ 0.0324 -0.1293 -0.0662 0.0332 -0.0879 0.4237 -0.0442 0.1467 0.0325 0.0195 54 FE2 3d2+ -0.2255 -0.0037 0.2609 -0.2888 1.0328 -2.5556 0.1920 -0.8699 -0.1549 -0.1513 55 FE2 4f0 0.0144 0.0104 -0.0345 -0.0363 0.0000 -0.0002 -0.0009 -0.0017 -0.0277 0.0109 56 FE2 4f1+ 0.0069 -0.0325 -0.0005 -0.0080 -0.0034 -0.0041 -0.0001 0.0005 -0.0021 0.0019 57 FE2 4f2+ 0.0112 -0.0544 -0.0107 -0.0033 0.0101 -0.0031 -0.0008 -0.0026 0.0006 -0.0020 58 FE2 4f3+ 0.0096 -0.0092 0.0487 0.0483 0.0131 0.0053 0.0303 0.0026 -0.0156 -0.0043 59 H1 1s 0.1129 -0.0035 -0.1543 -0.0539 -0.1550 -0.3939 -0.1526 0.0453 0.0268 0.0433 60 H1 1s 0.3288 -0.2340 -0.1878 0.0940 0.3037 0.2667 -0.0761 -0.0086 0.0549 0.3008 61 H23 1s 0.3117 0.1902 -0.2028 -0.2397 0.1070 0.1311 -0.6125 0.2577 0.1558 -0.0844 62 H23 1s 0.0023 0.1090 0.3428 -0.1496 -0.0642 -0.2471 0.1508 -0.1677 -0.1101 1.2204 63 O1 1s -0.0997 0.7531 0.0502 -1.0050 -0.0657 0.4088 -0.1053 0.0441 -0.0399 -0.1200 64 O1 1s -0.1891 1.7908 0.2138 -2.3470 -0.1949 0.8306 -0.4739 0.2071 -0.0641 -0.2390 65 O1 2px 0.0868 0.0175 -0.1281 -0.1106 -0.0346 -0.0952 -0.0833 0.0198 0.0010 0.0400 66 O1 2px -0.4729 -0.2393 0.5973 0.7469 0.1831 0.4794 0.5217 -0.1257 -0.0270 -0.2605 67 O1 2px -0.5608 0.3535 0.2255 -0.3535 -0.2246 0.2460 0.0877 0.0588 -0.1478 -0.6679 68 O1 2pz -0.1054 0.0934 -0.1041 0.0578 -0.0254 -0.0436 0.0104 0.0309 0.0594 0.0127 69 O1 2pz 0.5432 -0.4313 0.4911 -0.3874 0.1594 0.1291 -0.0762 -0.1517 -0.2766 -0.0583 70 O1 2pz -1.3143 -0.0449 -0.0925 -0.6502 2.1820 -1.8970 1.3962 2.3844 2.7776 -0.0580 71 O1 3d0 -0.0106 -0.0160 0.0686 0.0676 0.0438 0.0548 0.0096 -0.0147 0.0023 0.0039 72 O1 3d1+ -0.1101 0.0434 -0.0613 0.0805 -0.0383 0.0400 0.0192 -0.0337 0.0452 -0.0006 73 O1 3d2+ 0.0072 -0.0116 -0.0184 0.0033 0.0600 0.0973 0.0127 -0.0167 -0.0001 0.0276 74 O23 1s 0.4152 -0.2367 -1.7804 -0.8080 -0.1524 -0.3409 0.3108 -0.1813 -0.0737 -0.2632 75 O23 1s 1.1340 -0.5635 -4.1572 -1.7452 -0.2958 -0.9066 0.3040 -0.2228 -0.0516 -0.6229 76 O23 2px -0.1137 -0.0989 0.0448 0.1599 0.0068 -0.0783 0.1334 -0.0676 -0.0136 -0.0550 77 O23 2px 0.5460 0.4989 -0.3808 -0.8679 -0.1415 0.0240 -0.6743 0.2897 0.0710 0.3411 78 O23 2px -0.4210 0.8476 1.2835 -0.5560 -1.3236 -2.9380 0.4834 -0.5576 -0.2864 0.9032 79 O23 2py -0.0778 -0.0501 0.2187 0.2031 -0.0093 0.0428 0.1704 -0.0374 -0.0236 -0.0304 80 O23 2py 0.6876 0.2301 -1.4184 -1.0862 0.1307 -0.1149 -1.0370 0.2876 0.1636 0.3191 81 O23 2py 0.6854 -0.1839 0.0567 0.3599 0.9705 1.7268 -0.7658 0.3633 0.3071 1.7708 82 O23 2pz -0.3870 -0.1989 0.0284 -0.1404 -0.0244 0.0123 -0.0331 0.1044 0.1100 0.0294 83 O23 2pz 1.4815 0.8855 -0.2503 0.5978 0.0692 -0.0411 0.1690 -0.4176 -0.4936 -0.1245 84 O23 2pz -3.9136 -0.8850 -0.3407 -0.5232 -1.1858 -0.2792 3.5332 7.0043 5.6546 0.5851 85 O23 3d2- -0.0406 0.1130 0.1359 -0.0924 -0.0870 -0.1191 0.0620 -0.0472 -0.0341 0.0623 86 O23 3d1- 0.0600 0.1269 -0.0760 0.0759 0.0980 -0.0602 -0.0088 0.0577 -0.0688 -0.0103 87 O23 3d0 0.0233 -0.0478 0.1469 0.1369 -0.0114 -0.0367 0.0386 -0.0336 -0.0052 0.0204 88 O23 3d1+ 0.1013 -0.0530 0.0253 -0.0374 -0.1618 0.0867 0.0132 0.1109 -0.0478 0.0171 89 O23 3d2+ -0.0768 0.1895 0.1995 -0.1271 -0.0640 -0.0760 -0.0308 0.0110 -0.0124 -0.0291 90 N12 1s 0.0213 -0.0221 0.0638 -0.0020 -0.0191 0.0499 -0.0606 -0.1715 0.1004 -0.6363 91 N12 2px 0.0125 -0.0089 0.3610 -0.5046 0.4464 0.2356 -0.0056 -0.0483 0.0335 0.0049 92 N12 2px -0.4120 0.0280 -0.0287 -0.0388 1.1890 0.3739 0.4233 0.1606 0.3478 -0.1053 93 N12 2py 0.4060 0.0663 -0.1373 -0.0789 -0.2988 0.0147 0.2889 -0.0356 0.0355 -0.1037 94 N12 2py 0.0699 -0.0370 0.0087 0.0517 -0.8655 -0.2935 1.2469 0.5948 0.3416 0.2194 95 N12 2pz -0.3426 -0.0481 -0.0213 0.3214 0.0253 -0.0908 -0.5233 -0.0473 -0.1850 -0.1794 96 N12 2pz -0.4690 0.0406 -0.4845 0.4274 0.4200 -0.4080 -0.8293 0.5150 -0.3835 0.7508 97 N3 1s 0.0055 0.0123 -0.0290 0.0467 0.0064 -0.0116 -0.0022 -0.0779 0.0485 -0.2740 98 N3 2px -0.0600 -0.0957 0.1442 0.1221 -0.2808 0.0761 -0.2172 -0.0394 0.0327 -0.1815 99 N3 2px 0.1216 -0.0408 -0.0350 0.1352 -0.5074 -0.0134 -0.4240 -0.1862 -0.2096 0.3034 100 N3 2pz 0.0068 -0.0204 -0.0137 0.1012 -0.1053 -0.0232 -0.0704 -0.1062 -0.0012 -0.1986 101 N3 2pz -0.0341 -0.1629 0.3180 -0.2916 -0.4337 0.0987 -0.4927 0.5539 -0.2835 0.6014 102 N45 1s -0.0405 0.0213 0.0205 0.0429 0.0415 0.0057 0.0802 0.2109 -0.0896 -0.4661 103 N45 2px -0.1396 0.5769 -0.1151 0.0333 -0.2016 0.3989 0.0096 0.0903 -0.0720 0.0121 104 N45 2px 0.1624 0.0103 -0.0599 0.0527 -0.4734 1.0931 -0.1110 -0.3000 -0.3923 0.0214 105 N45 2py -0.3407 -0.0916 -0.1943 -0.1722 0.1406 -0.1494 0.0333 -0.1630 -0.0552 -0.0854 106 N45 2py -0.3354 -0.0722 0.0539 -0.0228 0.3220 -0.5977 0.0200 -1.2019 -0.8295 0.0555 107 N45 2pz -0.3597 0.2053 -0.2706 -0.1513 0.0052 0.0482 0.0030 -0.3611 -0.2762 0.0995 108 N45 2pz -0.8634 0.3326 -0.1044 0.0364 0.3101 0.0347 0.5046 0.1067 -0.6707 -0.6102 109 N6 1s 0.0090 -0.0417 0.0224 -0.0037 0.0151 -0.0380 0.0345 0.1092 -0.0376 -0.2642 110 N6 2px 0.1158 0.2848 0.0844 0.1680 0.1141 -0.0205 -0.0378 0.0100 0.0697 0.0096 111 N6 2px 0.0911 0.0460 0.0040 -0.0551 0.2731 -0.5228 0.0396 0.4059 0.3872 -0.0185 112 N6 2pz -0.1425 -0.2810 -0.0833 -0.1811 -0.1488 0.1217 0.0116 -0.0868 -0.1567 0.0939 113 N6 2pz -0.2123 -0.6278 -0.0124 -0.1688 -0.2898 0.3142 0.2641 0.1558 -0.3552 -0.3191 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0002 0.0004 0.0000 0.0070 -0.0107 -0.0031 -0.0052 0.0013 0.0041 0.0138 2 FE1 1s 0.0364 -0.0232 0.0370 -0.1410 0.0135 -0.0029 0.0301 -0.0164 -0.0373 -0.0512 3 FE1 1s -0.0679 0.0436 -0.0718 0.2669 -0.0184 0.0157 -0.0766 0.0408 0.0847 0.1274 4 FE1 1s 0.1949 -0.0714 0.1759 -0.4800 -0.5989 -0.2970 0.6170 -0.2110 -0.8921 -0.5418 5 FE1 1s -1.1877 0.2587 -1.2813 5.8687 0.7208 -1.4337 0.8101 -0.9133 4.5296 1.3589 6 FE1 1s 0.0093 -0.0972 0.0357 0.0175 0.4736 -0.0143 0.0387 -0.1402 0.2503 -0.0828 7 FE1 2px -0.0228 0.0147 0.0220 -0.0044 0.0076 -0.0488 -0.0166 -0.0336 0.0010 0.0924 8 FE1 2px -0.0004 -0.0046 -0.0129 0.0000 -0.0018 -0.0010 -0.0016 -0.0034 0.0013 0.0225 9 FE1 2px -0.0180 0.0215 0.0625 -0.0047 0.0151 -0.0570 -0.0245 -0.0365 -0.0067 0.0614 10 FE1 2px -0.2110 -0.1807 -0.6588 0.0022 -0.1202 -0.0047 0.1416 0.2225 0.0800 -0.3035 11 FE1 2px 0.5219 -0.1062 0.2497 0.0815 0.0315 0.2480 0.0030 0.0599 -0.1409 -0.0890 12 FE1 2pz -0.0074 0.0002 -0.0014 0.0303 -0.0566 -0.0221 0.0030 -0.0104 0.0446 -0.0011 13 FE1 2pz 0.0038 0.0065 -0.0004 0.0051 -0.0010 0.0075 -0.0129 0.0009 0.0103 0.0028 14 FE1 2pz -0.0186 -0.0186 -0.0023 0.0163 -0.0615 -0.0514 0.0492 -0.0172 0.0274 -0.0099 15 FE1 2pz 0.2223 0.2612 0.1162 -0.1914 0.6141 0.4387 -0.5330 0.0728 0.2110 -0.1130 16 FE1 2pz -0.0008 0.2364 0.0648 -0.5240 -1.1048 0.3299 -0.6382 0.5391 -0.6472 0.2291 17 FE1 3d0 -0.0003 0.0012 -0.0042 0.0095 -0.0046 0.0026 0.0018 0.0022 -0.0061 0.0011 18 FE1 3d0 -0.0022 -0.0010 0.0196 -0.0373 0.0249 -0.0400 0.0212 -0.0255 0.0579 -0.0215 19 FE1 3d0 0.1687 -0.4347 0.0323 -0.5340 -0.3413 1.0741 -1.0010 0.5776 -1.7096 0.4923 20 FE1 3d1+ 0.0211 -0.0053 0.0090 0.0012 0.0020 -0.0016 -0.0045 0.0032 -0.0017 -0.0059 21 FE1 3d1+ -0.1483 0.0303 -0.0484 -0.0048 -0.0155 -0.0003 0.0538 -0.0532 0.0235 0.0693 22 FE1 3d1+ 0.2725 -0.3514 0.4193 0.0419 0.1821 -0.4035 0.0333 0.9753 0.0049 0.5262 23 FE1 3d2+ -0.0152 0.0108 0.0004 -0.0064 0.0031 -0.0074 0.0009 -0.0010 0.0012 0.0078 24 FE1 3d2+ 0.1087 -0.0464 0.0086 0.0317 -0.0146 0.0430 -0.0440 -0.0225 -0.0212 -0.0792 25 FE1 3d2+ -0.3393 -0.0638 -0.2810 -0.0808 0.0799 0.1976 0.6427 1.3130 0.1686 0.2658 26 FE1 4f0 -0.0023 0.0016 -0.0003 0.0043 -0.0079 -0.0080 0.0055 -0.0016 0.0051 0.0011 27 FE1 4f1+ -0.0151 -0.0113 -0.0176 0.0028 -0.0026 0.0020 0.0060 0.0096 0.0017 0.0078 28 FE1 4f2+ 0.0011 -0.0087 0.0065 0.0024 0.0012 -0.0033 -0.0078 0.0048 -0.0028 -0.0025 29 FE1 4f3+ -0.0007 -0.0034 -0.0011 0.0008 0.0012 0.0022 -0.0029 0.0030 -0.0040 0.0042 30 FE2 1s -0.0016 0.0017 -0.0001 0.0012 -0.0192 -0.0020 -0.0056 0.0055 0.0010 0.0019 31 FE2 1s 0.0005 0.0052 -0.0241 0.0883 0.0456 -0.0202 0.0472 -0.0208 0.0055 -0.0016 32 FE2 1s 0.0005 -0.0121 0.0476 -0.1745 -0.0834 0.0497 -0.1112 0.0472 -0.0006 0.0091 33 FE2 1s -0.1209 0.1637 -0.1416 0.7765 -0.2636 -0.8388 1.0286 -0.4400 0.6869 -0.2416 34 FE2 1s 0.8637 -0.0841 1.0667 -5.0237 -2.5463 1.2322 -1.0983 1.2222 -4.0245 -0.6732 35 FE2 1s 0.1099 0.0622 0.0258 -0.3188 0.1051 0.1566 -0.0399 0.0934 -0.4105 -0.0785 36 FE2 2px -0.0199 0.0243 0.0046 -0.0106 0.0077 -0.0300 -0.0206 0.0118 0.0017 -0.0450 37 FE2 2px 0.0003 -0.0097 0.0080 0.0035 0.0001 -0.0035 -0.0054 0.0011 0.0011 -0.0138 38 FE2 2px -0.0226 0.0455 -0.0240 -0.0211 0.0088 -0.0301 -0.0137 0.0134 -0.0024 -0.0243 39 FE2 2px 0.0205 -0.3231 0.3199 0.1619 -0.0312 -0.0500 -0.1883 -0.0866 -0.0464 0.0992 40 FE2 2px 0.1307 0.1706 -0.2956 -0.0853 0.0402 -0.1246 -0.0115 -0.1958 0.1243 0.0135 41 FE2 2pz 0.0050 -0.0054 0.0041 -0.0184 0.0698 0.0118 -0.0025 -0.0173 0.0414 -0.0194 42 FE2 2pz -0.0007 0.0027 -0.0022 0.0068 0.0089 -0.0045 0.0092 -0.0046 0.0020 -0.0085 43 FE2 2pz 0.0054 -0.0131 0.0112 -0.0385 0.0578 0.0279 -0.0341 -0.0080 0.0556 -0.0004 44 FE2 2pz -0.0442 0.2457 -0.0420 0.2975 -0.5499 -0.4291 0.3990 -0.0282 0.1193 -0.0806 45 FE2 2pz 0.4133 0.0287 0.2357 -1.3722 0.2977 0.2207 0.3188 0.0671 -1.4529 -0.5818 46 FE2 3d0 0.0013 -0.0002 0.0015 -0.0052 -0.0097 -0.0029 0.0008 -0.0005 0.0066 -0.0008 47 FE2 3d0 -0.0015 0.0035 -0.0057 0.0173 0.0417 0.0161 0.0005 0.0034 -0.0823 -0.0044 48 FE2 3d0 -0.1511 0.2687 -0.0931 0.6937 0.0861 -0.2083 -0.2088 -0.1213 2.5746 0.2482 49 FE2 3d1+ -0.0158 -0.0022 0.0152 0.0020 0.0007 0.0006 0.0014 0.0047 0.0018 -0.0004 50 FE2 3d1+ 0.1013 -0.0044 -0.0849 -0.0059 -0.0098 0.0041 -0.0192 -0.0600 -0.0131 -0.0079 51 FE2 3d1+ -0.0301 0.2305 0.6986 -0.0755 0.2398 -0.4505 0.0190 0.8635 -0.0471 0.5248 52 FE2 3d2+ -0.0122 0.0076 0.0112 0.0026 -0.0010 0.0011 -0.0017 -0.0004 0.0020 -0.0054 53 FE2 3d2+ 0.0785 -0.0324 -0.0596 -0.0195 0.0111 -0.0294 -0.0057 0.0162 -0.0151 0.0388 54 FE2 3d2+ -0.2487 -0.2878 0.1219 0.2949 -0.2930 0.8660 0.2841 -0.9858 0.1584 -0.3477 55 FE2 4f0 0.0011 0.0014 -0.0011 0.0003 0.0046 0.0014 -0.0005 -0.0002 0.0022 0.0000 56 FE2 4f1+ -0.0063 -0.0141 0.0036 0.0056 -0.0022 0.0061 -0.0020 -0.0058 -0.0001 -0.0045 57 FE2 4f2+ 0.0059 0.0084 0.0103 -0.0004 0.0021 -0.0004 0.0033 0.0066 0.0000 0.0011 58 FE2 4f3+ 0.0002 -0.0002 0.0005 -0.0020 0.0011 0.0029 -0.0046 0.0006 0.0077 0.0012 59 H1 1s -0.4284 -0.0490 -0.0321 0.0676 -0.1260 -0.3054 -0.1107 -0.0678 -0.0495 -0.0792 60 H1 1s 1.7700 0.2728 0.1900 -0.3459 0.6948 1.6117 0.7158 0.3202 0.2471 0.4820 61 H23 1s 0.3842 0.0855 -0.0058 0.1010 -0.2521 0.0219 0.4609 -0.0207 0.0717 0.0526 62 H23 1s -1.5543 -0.3299 0.0313 -0.5812 1.3970 -0.2555 -2.4242 0.0713 -0.5619 -0.4069 63 O1 1s 0.0032 -0.0081 0.0073 0.0010 0.0055 -0.1062 -0.2821 -0.0011 0.0486 0.0829 64 O1 1s -0.2173 -0.0765 -0.0042 0.0400 -0.0559 -0.5708 -0.8668 -0.0850 0.0436 0.1560 65 O1 2px -0.0358 -0.0033 0.0051 -0.0013 0.0079 0.0173 -0.0062 0.0051 0.0084 0.0124 66 O1 2px 0.0537 -0.0305 -0.0497 0.0412 -0.1227 -0.1995 -0.0085 -0.0462 -0.0641 -0.1191 67 O1 2px -1.9386 -0.3382 -0.1778 0.3899 -0.7933 -1.7584 -1.1216 -0.2497 -0.1557 -0.3359 68 O1 2pz -0.0133 0.0024 -0.0152 -0.0207 -0.0009 -0.0064 0.0024 0.0256 0.0106 -0.0306 69 O1 2pz 0.0591 -0.0164 0.0995 0.1476 0.0158 0.0401 -0.0319 -0.1606 -0.1292 0.2499 70 O1 2pz 0.0647 -0.2543 0.2930 -1.2260 -0.4911 0.6179 -0.5371 -0.2054 -1.3314 -1.0812 71 O1 3d0 -0.0173 0.0329 0.0173 -0.0129 0.0117 -0.0329 -0.0197 -0.0112 -0.0060 0.0020 72 O1 3d1+ 0.0109 -0.0055 0.0020 0.0000 0.0008 0.0104 0.0032 -0.0072 0.0033 -0.0052 73 O1 3d2+ -0.0020 0.0196 0.0088 -0.0123 0.0235 0.0060 -0.0049 -0.0004 0.0002 0.0033 74 O23 1s -0.0167 0.0110 -0.0169 0.0748 -0.0828 0.3560 -0.1004 0.1244 0.2326 0.0962 75 O23 1s 0.1531 0.1025 -0.0438 0.2593 -0.3924 0.9650 0.1986 0.3185 0.6461 0.2802 76 O23 2px 0.0217 0.0296 0.0127 0.0016 -0.0109 0.0063 0.0235 -0.0029 0.0004 -0.0069 77 O23 2px -0.1269 -0.1961 -0.0829 -0.0086 0.1215 0.0223 -0.2129 0.0342 -0.0186 0.0071 78 O23 2px -1.3057 -0.0806 0.1070 -0.3183 0.6663 0.0194 -0.7595 0.1548 -0.2921 -0.4360 79 O23 2py -0.0565 -0.0365 -0.0086 0.0082 -0.0132 -0.0186 0.0358 -0.0035 -0.0079 0.0031 80 O23 2py 0.1648 0.1610 0.0463 -0.0912 0.2051 0.0862 -0.3667 0.0209 -0.0085 -0.0595 81 O23 2py -1.1383 -0.3825 0.0143 -0.6572 1.4615 -0.8205 -2.1199 -0.1889 -0.9261 -0.4896 82 O23 2pz 0.0150 -0.0111 0.0309 -0.0398 0.0017 -0.0105 0.0084 -0.0298 0.0132 0.0178 83 O23 2pz -0.0763 0.0637 -0.2184 0.2688 0.0096 0.0786 -0.0443 0.2246 -0.1752 -0.1155 84 O23 2pz 0.6663 -0.5488 0.6138 -2.9723 -0.5232 0.7226 -0.3633 0.9926 -3.0226 0.5258 85 O23 3d2- -0.0049 -0.0380 -0.0088 -0.0083 0.0375 0.0174 -0.0204 0.0043 -0.0041 -0.0039 86 O23 3d1- 0.0146 0.0014 0.0028 0.0074 -0.0126 0.0305 -0.0072 -0.0332 -0.0165 -0.0159 87 O23 3d0 0.0201 -0.0392 -0.0162 0.0054 0.0012 0.0304 0.0275 0.0085 0.0045 -0.0024 88 O23 3d1+ 0.0026 0.0077 0.0004 -0.0149 0.0113 -0.0250 0.0102 0.0594 -0.0023 0.0257 89 O23 3d2+ -0.0294 -0.0203 -0.0043 0.0131 -0.0260 -0.0148 0.0025 0.0002 0.0036 0.0059 90 N12 1s -0.5728 0.0326 -0.2083 -0.9736 0.1864 0.1834 0.4502 -0.1143 -0.0207 -0.0942 91 N12 2px -0.0942 -0.2129 -0.1454 0.0469 -0.0542 0.0653 0.1825 0.4675 0.1200 -0.4929 92 N12 2px 0.1913 0.4040 0.2052 -0.2873 0.0534 0.1063 -0.4993 -1.3417 -0.4864 1.0490 93 N12 2py 0.0546 0.2683 0.1425 -0.1902 0.0301 -0.1480 0.1189 -0.4495 0.0788 -0.1085 94 N12 2py -0.1953 -0.5332 -0.2853 -0.0577 0.0221 0.5067 -0.2929 1.3909 -0.5098 0.3042 95 N12 2pz -0.1343 -0.2026 -0.1219 -0.0873 0.1074 0.2651 -0.2364 0.2498 -0.1931 0.4476 96 N12 2pz 0.1058 0.4315 0.2006 -0.2595 0.0219 -0.7720 0.9213 -0.9080 0.6807 -1.4049 97 N3 1s 0.4139 -0.6679 0.3567 -0.1897 0.0679 -0.4182 -0.0294 0.0608 0.0091 -0.0183 98 N3 2px 0.1586 0.1707 0.0889 0.0265 -0.0133 0.2417 -0.2483 -0.0246 -0.1303 -0.2923 99 N3 2px -0.4306 -0.2129 -0.2961 0.1066 -0.0020 -0.6405 0.7205 0.1412 0.5323 0.6472 100 N3 2pz 0.1202 -0.0382 0.1006 -0.0061 -0.0007 0.0572 -0.1644 -0.0085 -0.0513 -0.1226 101 N3 2pz 0.0302 -0.0806 0.0507 -0.1900 0.1848 -0.3865 0.5461 0.0812 0.1983 0.1609 102 N45 1s -0.4258 0.0503 0.5590 0.7144 0.7658 0.0449 0.4122 0.0194 -0.1140 0.0088 103 N45 2px -0.0572 -0.3173 -0.1164 0.1424 -0.0754 0.2417 0.1576 -0.3952 -0.1835 0.1297 104 N45 2px 0.0871 0.6140 0.3700 -0.1457 0.3443 -0.6740 -0.3070 1.1781 0.6500 -0.1465 105 N45 2py 0.0653 0.3424 0.1389 0.0055 0.1518 -0.2527 0.1337 0.2875 -0.3044 0.0182 106 N45 2py -0.2599 -0.5980 -0.2076 0.3456 -0.1714 0.6505 -0.1928 -0.9467 1.1643 -0.1001 107 N45 2pz 0.1600 0.2101 -0.0730 -0.0901 -0.1803 -0.2091 0.2209 0.0871 -0.5291 0.0828 108 N45 2pz -0.2321 -0.2850 -0.0221 0.0638 -0.0288 0.4706 -0.7218 -0.2607 1.8844 -0.1261 109 N6 1s 0.3202 -0.0368 -0.7735 0.1762 0.3734 -0.2284 -0.0484 -0.1534 -0.0462 -0.0643 110 N6 2px 0.0176 0.1355 0.1178 -0.0807 -0.0130 0.0035 -0.0336 0.0702 0.1423 0.1459 111 N6 2px -0.0966 -0.2740 -0.0007 0.0571 -0.1191 0.1286 0.0979 -0.1504 -0.5831 -0.3594 112 N6 2pz -0.1078 -0.1955 0.0412 0.0746 -0.1469 0.0558 0.1034 -0.0976 -0.2336 -0.1809 113 N6 2pz 0.0897 0.3368 0.1567 -0.1641 0.1426 -0.1357 -0.3398 0.4011 0.8544 0.5456 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0027 -0.0472 -0.0071 0.0029 -0.0060 -0.0136 0.0019 0.0236 -0.1551 0.9061 2 FE1 1s -0.0017 0.0533 -0.0067 -0.0066 -0.0395 -0.0060 0.0143 0.0182 -0.1468 0.9254 3 FE1 1s 0.0013 -0.1699 0.0037 0.0176 0.0736 -0.0052 -0.0184 -0.0046 0.0839 -0.5755 4 FE1 1s 0.2228 1.5148 -0.0131 -0.1015 -0.2592 0.0535 -0.0149 -0.1458 0.3311 0.5026 5 FE1 1s 0.2348 -0.1983 1.0381 0.2629 -1.1377 -0.1943 -0.5508 1.3815 -8.3449 0.2476 6 FE1 1s -0.0525 -0.0354 0.1569 0.0449 -0.0648 0.0078 -0.1502 0.1075 -0.8013 0.0825 7 FE1 2px 0.0054 -0.0171 -0.3071 0.1541 -0.1277 1.1421 -0.2738 0.1785 0.0272 0.0019 8 FE1 2px -0.0037 -0.0077 -0.2054 0.1043 -0.0871 0.7869 -0.1894 0.1358 0.0215 0.0014 9 FE1 2px 0.0203 -0.0002 0.1165 -0.0582 0.0502 -0.4700 0.1142 -0.1096 -0.0174 -0.0009 10 FE1 2px -0.1745 -0.1241 0.6289 -0.0348 -0.0369 0.5252 -0.1859 0.3005 0.1090 -0.0034 11 FE1 2px 0.0986 0.4328 -1.1735 0.6774 0.0821 -0.7111 0.2216 3.2195 0.2572 -0.0482 12 FE1 2pz 0.0006 0.0229 -0.0295 0.2257 1.1343 -0.0109 -0.4475 -0.0656 0.0721 -0.0083 13 FE1 2pz -0.0004 0.0048 -0.0205 0.1552 0.7847 -0.0079 -0.3138 -0.0487 0.0572 -0.0135 14 FE1 2pz 0.0026 0.0194 0.0131 -0.0938 -0.4819 0.0039 0.1935 0.0362 -0.0511 0.0263 15 FE1 2pz -0.1496 -0.3233 0.0149 0.1492 0.7530 0.0884 0.0073 -0.0711 0.1932 -0.0611 16 FE1 2pz -0.0555 -0.9293 -0.5238 -0.1594 0.1531 -0.0491 0.3998 -0.4465 3.8590 -0.2374 17 FE1 3d0 0.0018 0.0034 0.0011 0.0007 0.0042 0.0011 0.0000 -0.0009 0.0004 0.0012 18 FE1 3d0 -0.0207 -0.0553 -0.0099 -0.0058 -0.0319 -0.0164 -0.0305 0.0116 -0.0095 -0.0234 19 FE1 3d0 0.4195 1.1689 0.0105 -0.0933 -0.2058 0.0878 0.1018 -0.2531 0.2346 0.0602 20 FE1 3d1+ -0.0024 0.0035 -0.0038 -0.0026 0.0010 -0.0016 0.0007 0.0041 0.0003 0.0001 21 FE1 3d1+ 0.0361 -0.0391 0.0072 0.0204 -0.0071 0.0094 -0.0035 -0.0287 -0.0052 -0.0012 22 FE1 3d1+ -0.3258 0.0801 0.0644 -0.0339 0.0026 -0.0602 0.0196 -0.6071 -0.0588 0.0081 23 FE1 3d2+ -0.0031 -0.0017 -0.0005 -0.0009 0.0002 0.0008 -0.0001 -0.0037 -0.0012 0.0000 24 FE1 3d2+ 0.0221 0.0195 0.0113 -0.0042 -0.0004 -0.0031 0.0004 0.0132 0.0091 0.0006 25 FE1 3d2+ -0.4651 0.1392 -0.4469 0.1891 0.0408 -0.0973 0.0418 0.8091 -0.0091 -0.0121 26 FE1 4f0 0.0004 0.0012 0.0000 0.0012 0.0050 0.0006 0.0038 0.0005 0.0018 0.0051 27 FE1 4f1+ 0.0012 -0.0016 0.0038 -0.0025 0.0003 0.0004 -0.0001 0.0001 -0.0003 -0.0001 28 FE1 4f2+ -0.0008 0.0032 -0.0004 0.0025 -0.0001 -0.0022 0.0006 0.0031 0.0005 0.0000 29 FE1 4f3+ 0.0008 -0.0018 -0.0010 -0.0006 -0.0030 -0.0004 0.0015 0.0001 0.0020 0.0026 30 FE2 1s -0.0058 -0.0433 -0.0107 0.0022 0.0087 -0.0038 0.0101 0.0165 0.1318 1.4595 31 FE2 1s 0.0158 0.0376 0.0028 0.0063 0.0207 0.0102 0.0439 0.0124 0.1231 1.5055 32 FE2 1s -0.0394 -0.1262 -0.0189 -0.0110 -0.0380 -0.0255 -0.0722 -0.0019 -0.0692 -0.9512 33 FE2 1s 0.1674 1.1343 0.1512 0.0683 0.1642 0.0875 0.1244 0.0500 -0.3586 0.8572 34 FE2 1s 0.0115 0.4737 -1.0564 -0.2794 0.9775 0.2134 0.9542 -1.3045 8.6886 -0.7177 35 FE2 1s -0.0382 -0.1386 -0.0982 -0.0432 0.1030 0.0076 0.0325 -0.1829 0.5043 -0.0246 36 FE2 2px 0.0841 -0.0142 -0.0864 1.1615 -0.2467 -0.1528 0.0170 -0.3269 0.0012 0.0015 37 FE2 2px 0.0234 -0.0037 -0.0636 0.7935 -0.1696 -0.1084 0.0130 -0.2442 0.0005 0.0013 38 FE2 2px 0.0561 -0.0107 0.0515 -0.4620 0.1006 0.0736 -0.0113 0.1830 0.0011 -0.0013 39 FE2 2px -0.5161 0.0718 0.5184 0.2917 -0.1018 -0.0536 -0.0285 -0.6294 0.0370 0.0106 40 FE2 2px 0.1566 -0.0155 -2.4686 -0.7694 0.0821 -0.1828 0.2652 -2.3948 -0.5258 0.0266 41 FE2 2pz -0.0172 -0.0152 0.0774 0.1168 0.4202 0.3210 1.1154 -0.0152 0.0655 0.0057 42 FE2 2pz -0.0057 0.0000 0.0524 0.0801 0.2889 0.2234 0.7785 -0.0116 0.0540 0.0162 43 FE2 2pz -0.0077 -0.0235 -0.0304 -0.0485 -0.1788 -0.1394 -0.4860 0.0105 -0.0524 -0.0415 44 FE2 2pz 0.0172 0.2568 0.0529 0.1200 0.5145 0.1930 0.5709 -0.0246 0.1953 0.2328 45 FE2 2pz 0.0847 0.7238 -0.3893 -0.1734 0.2838 0.0237 0.0554 -0.6430 3.9739 -0.0615 46 FE2 3d0 0.0000 0.0025 -0.0008 -0.0006 -0.0026 -0.0013 -0.0031 0.0006 -0.0013 -0.0031 47 FE2 3d0 -0.0031 -0.0402 -0.0025 0.0086 0.0433 0.0059 0.0041 -0.0040 0.0047 0.0025 48 FE2 3d0 0.0117 0.5700 0.1702 0.0465 0.0478 0.0393 0.1760 0.0698 -0.0266 0.2065 49 FE2 3d1+ 0.0043 -0.0004 0.0016 0.0012 -0.0004 0.0033 -0.0010 0.0013 0.0001 0.0001 50 FE2 3d1+ -0.0317 0.0019 0.0001 -0.0170 0.0031 -0.0202 0.0057 -0.0207 -0.0001 0.0000 51 FE2 3d1+ -0.3304 0.1955 -0.5114 -0.0272 0.0158 -0.1792 0.0889 -0.5328 -0.0895 0.0065 52 FE2 3d2+ 0.0016 -0.0004 0.0029 0.0014 -0.0004 -0.0001 -0.0001 0.0028 -0.0003 0.0000 53 FE2 3d2+ -0.0108 0.0081 -0.0107 -0.0122 0.0037 -0.0047 0.0020 -0.0118 0.0029 0.0002 54 FE2 3d2+ -0.1508 -0.1232 -0.5943 -0.0831 -0.0284 -0.0378 0.0571 -0.6498 -0.1416 0.0069 55 FE2 4f0 -0.0011 -0.0023 0.0003 0.0010 0.0044 0.0002 -0.0010 -0.0005 0.0021 -0.0033 56 FE2 4f1+ 0.0021 -0.0003 0.0027 0.0006 -0.0002 -0.0016 0.0003 -0.0015 0.0003 0.0000 57 FE2 4f2+ -0.0017 0.0013 0.0013 0.0023 -0.0003 -0.0021 0.0003 0.0020 0.0009 0.0000 58 FE2 4f3+ -0.0009 -0.0013 0.0002 0.0004 0.0009 0.0008 0.0031 0.0004 -0.0020 0.0034 59 H1 1s -0.1062 0.2560 0.0688 0.0188 -0.0204 0.0296 0.0061 -0.0089 0.0123 0.0032 60 H1 1s 0.6262 -1.5993 -1.1315 0.0453 0.1192 -0.2388 -0.0080 0.2176 -0.1541 -0.1538 61 H23 1s 0.2401 0.3874 -0.0224 -0.0288 -0.0166 0.0006 0.0403 -0.0233 0.0096 0.0056 62 H23 1s -1.4809 -2.6040 0.8223 0.0219 0.1277 0.0151 -0.3573 0.0036 0.0028 -0.2881 63 O1 1s 0.1341 0.0642 0.2125 -0.0249 -0.0039 0.0271 -0.0245 -0.0378 0.0185 -0.0488 64 O1 1s 0.3204 0.3626 0.7681 -0.1110 0.0107 0.0624 -0.1048 -0.1362 0.0777 -0.1336 65 O1 2px 0.0089 -0.0252 -0.0116 0.0223 -0.0079 0.0155 -0.0006 0.0025 -0.0015 -0.0149 66 O1 2px -0.1037 0.3174 0.1379 -0.0710 -0.0141 -0.0054 0.0573 -0.0296 0.0245 0.1493 67 O1 2px -0.6037 1.4987 3.0065 -0.0202 -0.2267 0.6921 -0.1820 -0.6424 0.3509 0.2144 68 O1 2pz 0.0105 -0.0018 0.0079 0.0018 0.0050 0.0026 0.0000 0.0072 -0.0011 -0.0028 69 O1 2pz -0.0749 0.0185 -0.0247 0.0430 0.0118 -0.0592 0.0344 -0.0701 0.0372 0.0241 70 O1 2pz 0.4302 0.0769 -0.3646 -0.3525 0.0624 0.1543 0.0779 -1.7026 0.2782 -0.0669 71 O1 3d0 0.0096 0.0092 -0.0011 -0.0008 -0.0047 0.0012 0.0091 0.0032 -0.0001 0.0019 72 O1 3d1+ 0.0001 0.0022 0.0061 0.0045 -0.0035 -0.0054 -0.0039 0.0277 0.0006 -0.0059 73 O1 3d2+ -0.0038 -0.0244 0.0017 0.0036 -0.0012 0.0038 -0.0040 -0.0006 -0.0012 -0.0094 74 O23 1s -0.0682 0.1981 -0.1821 0.0188 -0.0096 -0.0205 0.0062 -0.0001 -0.0169 -0.0991 75 O23 1s -0.0415 0.8326 -0.6651 0.0976 -0.0047 -0.0477 -0.0333 0.0040 -0.0325 -0.2749 76 O23 2px -0.0056 0.0200 0.0146 0.0121 -0.0023 0.0146 -0.0077 -0.0088 -0.0002 0.0150 77 O23 2px -0.0316 -0.2472 -0.1416 -0.0411 0.0465 -0.0976 -0.0302 0.0664 -0.0070 -0.1493 78 O23 2px -1.5656 -1.6483 2.7469 0.0715 -0.0176 0.5764 -0.5453 -0.5642 0.0734 -0.1784 79 O23 2py 0.0279 0.0298 -0.0191 0.0198 0.0011 0.0108 -0.0078 0.0046 -0.0029 0.0254 80 O23 2py -0.2889 -0.4261 0.1709 -0.0393 0.0410 -0.0298 -0.1131 -0.0328 0.0189 -0.2546 81 O23 2py -0.8916 -2.4707 1.5293 0.0264 0.1253 0.1885 -0.5119 -0.1638 0.0400 -0.3296 82 O23 2pz -0.0227 0.0025 -0.0092 0.0020 0.0097 -0.0012 0.0034 -0.0048 -0.0016 -0.0055 83 O23 2pz 0.1690 -0.0302 0.0284 -0.0375 0.0428 0.0786 0.0155 0.0341 0.0677 0.0481 84 O23 2pz -0.3983 0.7794 0.0489 0.2594 0.2316 0.0317 0.1014 1.1997 1.1606 -0.1998 85 O23 3d2- -0.0081 -0.0436 0.0185 -0.0073 0.0031 -0.0058 -0.0045 0.0005 -0.0037 -0.0161 86 O23 3d1- 0.0050 0.0037 0.0090 -0.0005 0.0072 0.0079 0.0051 0.0168 0.0084 0.0098 87 O23 3d0 -0.0061 0.0134 0.0067 -0.0017 -0.0099 0.0055 0.0163 -0.0047 0.0003 0.0041 88 O23 3d1+ -0.0093 0.0069 0.0010 0.0149 0.0052 -0.0143 0.0075 0.0189 0.0040 0.0054 89 O23 3d2+ 0.0083 0.0141 0.0410 -0.0061 0.0008 0.0043 -0.0004 -0.0056 0.0001 0.0094 90 N12 1s 0.0325 0.0536 -0.0507 0.0093 -0.0368 -0.0385 0.0222 0.1432 0.1564 -0.0033 91 N12 2px -0.2722 0.0242 -0.1190 0.0350 0.0001 0.0025 -0.0014 0.1201 0.0098 0.0002 92 N12 2px 0.7639 -0.0157 0.6210 -0.1577 0.0322 0.1047 -0.0335 -0.6524 -0.0123 0.0345 93 N12 2py 0.0226 -0.0944 0.0238 -0.0047 0.0055 -0.0036 -0.0116 0.0185 0.0179 0.0023 94 N12 2py -0.1253 0.4649 -0.0591 0.0160 0.0754 0.1108 0.0199 -0.1522 -0.0523 0.0490 95 N12 2pz 0.1700 0.1029 -0.0250 0.0087 0.0150 -0.0165 0.0172 0.0063 0.0972 0.0014 96 N12 2pz -0.4679 -0.4071 0.2296 -0.0417 0.0478 0.1576 -0.1511 -0.1467 -0.5529 0.0311 97 N3 1s -0.0475 -0.0237 0.0199 -0.0344 -0.0348 0.0279 0.0024 -0.1560 0.0848 -0.0017 98 N3 2px -0.0683 0.1376 -0.0266 0.0033 -0.0155 0.0282 0.0016 0.0302 0.0075 0.0006 99 N3 2px 0.0545 -0.4832 0.2163 -0.0547 -0.0394 0.0248 -0.0450 -0.2477 -0.0219 -0.0339 100 N3 2pz -0.0481 0.0212 0.0142 -0.0182 -0.0089 0.0210 -0.0005 -0.0688 0.0566 0.0004 101 N3 2pz -0.0119 -0.0128 -0.1638 0.1200 0.0774 -0.1576 0.0005 0.3991 -0.2784 0.0104 102 N45 1s -0.0350 0.0797 -0.0802 -0.0315 0.0278 0.0012 0.0420 -0.1040 -0.1856 0.0146 103 N45 2px -0.5013 0.0380 -0.1489 0.0127 -0.0070 -0.0196 0.0089 -0.1032 -0.0311 0.0030 104 N45 2px 1.0964 0.0075 0.7596 0.0075 -0.0219 0.0717 -0.1004 0.4499 0.1678 0.0463 105 N45 2py 0.0150 -0.0220 0.0142 0.0001 0.0106 -0.0065 -0.0054 0.0047 -0.0342 0.0032 106 N45 2py -0.0780 0.1234 0.0844 0.0634 -0.1166 -0.0017 -0.0665 0.0230 0.1464 0.0861 107 N45 2pz -0.2830 -0.0033 0.0092 0.0193 0.0176 -0.0036 0.0166 0.0075 0.0794 -0.0041 108 N45 2pz 0.6428 0.0484 -0.1520 -0.1142 -0.0112 0.0442 0.0732 -0.0848 -0.5085 -0.0236 109 N6 1s 0.0197 0.0322 0.1342 0.0534 0.0026 0.0259 -0.0019 0.1207 -0.0605 0.0058 110 N6 2px -0.2331 0.0736 -0.0621 0.0040 -0.0039 -0.0182 0.0132 -0.0445 0.0143 -0.0017 111 N6 2px 0.4591 -0.2405 0.4056 0.0810 0.0279 0.0879 -0.0233 0.2083 -0.0184 -0.0512 112 N6 2pz 0.3102 -0.0981 -0.0368 -0.0218 0.0121 0.0139 0.0101 -0.0304 0.0237 -0.0019 113 N6 2pz -0.7486 0.2817 0.3092 0.1606 -0.0319 -0.0310 0.0112 0.2153 -0.1586 -0.0136 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4562 -0.0237 0.0715 2 FE1 1s -1.5230 -0.0304 0.0923 3 FE1 1s 0.9944 0.0339 -0.0852 4 FE1 1s -1.0654 -0.0608 0.4160 5 FE1 1s 1.9772 -3.8547 -7.1409 6 FE1 1s -0.1224 -0.1749 -5.0796 7 FE1 2px -0.0060 0.0040 0.0033 8 FE1 2px -0.0050 0.0036 0.0027 9 FE1 2px 0.0045 -0.0040 -0.0023 10 FE1 2px -0.0150 0.0062 0.0296 11 FE1 2px -0.0181 0.2135 -0.0159 12 FE1 2pz -0.0050 0.0364 0.0027 13 FE1 2pz 0.0064 0.0303 0.0025 14 FE1 2pz -0.0356 -0.0286 -0.0043 15 FE1 2pz 0.4833 0.0611 0.1246 16 FE1 2pz -0.4588 1.4868 3.9297 17 FE1 3d0 0.0097 -0.0005 -0.0007 18 FE1 3d0 -0.0534 0.0095 0.0004 19 FE1 3d0 -0.3894 -0.1352 0.2425 20 FE1 3d1+ -0.0002 0.0003 0.0000 21 FE1 3d1+ 0.0025 -0.0018 0.0009 22 FE1 3d1+ 0.0058 -0.0543 -0.0092 23 FE1 3d2+ 0.0001 -0.0005 -0.0007 24 FE1 3d2+ -0.0014 0.0030 0.0037 25 FE1 3d2+ 0.0002 0.0155 -0.0362 26 FE1 4f0 0.0013 0.0013 -0.0001 27 FE1 4f1+ 0.0003 -0.0004 0.0002 28 FE1 4f2+ -0.0001 0.0001 -0.0001 29 FE1 4f3+ -0.0039 0.0014 0.0007 30 FE2 1s 0.9078 -0.0024 -0.0257 31 FE2 1s 0.9583 -0.0066 -0.0384 32 FE2 1s -0.6350 0.0143 0.0414 33 FE2 1s 0.7336 -0.2450 -0.3896 34 FE2 1s -1.8647 1.8601 7.5112 35 FE2 1s 0.1094 2.0967 4.7001 36 FE2 2px 0.0009 -0.0043 0.0033 37 FE2 2px 0.0008 -0.0038 0.0027 38 FE2 2px -0.0008 0.0041 -0.0019 39 FE2 2px -0.0027 -0.0414 0.0150 40 FE2 2px 0.0459 -0.0807 -0.0419 41 FE2 2pz -0.0091 -0.0090 0.0095 42 FE2 2pz -0.0017 -0.0063 0.0091 43 FE2 2pz -0.0171 0.0012 -0.0132 44 FE2 2pz 0.3869 0.1204 0.1285 45 FE2 2pz -0.5396 1.4408 4.0557 46 FE2 3d0 -0.0097 0.0001 0.0019 47 FE2 3d0 0.0624 0.0088 -0.0116 48 FE2 3d0 0.3135 -0.2136 -0.1134 49 FE2 3d1+ 0.0000 -0.0008 -0.0005 50 FE2 3d1+ 0.0000 0.0037 0.0025 51 FE2 3d1+ 0.0053 -0.0366 -0.0082 52 FE2 3d2+ 0.0002 -0.0003 -0.0005 53 FE2 3d2+ -0.0013 0.0012 0.0033 54 FE2 3d2+ 0.0185 -0.0093 -0.0226 55 FE2 4f0 0.0038 -0.0002 0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0001 57 FE2 4f2+ -0.0001 0.0001 0.0001 58 FE2 4f3+ 0.0016 0.0008 -0.0007 59 H1 1s -0.0017 -0.0094 -0.0008 60 H1 1s 0.0546 0.1473 -0.0437 61 H23 1s -0.0008 -0.0163 -0.0053 62 H23 1s 0.0619 0.2315 -0.0053 63 O1 1s 0.0105 0.0234 -0.0015 64 O1 1s 0.0323 0.0413 0.0017 65 O1 2px 0.0037 -0.0045 -0.0010 66 O1 2px -0.0455 0.0082 0.0138 67 O1 2px -0.0837 -0.4314 0.1290 68 O1 2pz -0.0087 -0.0010 0.0024 69 O1 2pz 0.0986 0.0090 -0.0138 70 O1 2pz -0.3668 0.1155 0.5920 71 O1 3d0 -0.0021 0.0011 -0.0004 72 O1 3d1+ -0.0216 -0.0015 -0.0022 73 O1 3d2+ 0.0025 0.0014 -0.0009 74 O23 1s 0.0248 0.0582 -0.0186 75 O23 1s 0.0802 0.1240 -0.0507 76 O23 2px -0.0034 0.0031 -0.0004 77 O23 2px 0.0422 0.0007 -0.0034 78 O23 2px 0.0301 0.2387 -0.0512 79 O23 2py -0.0053 0.0071 0.0001 80 O23 2py 0.0664 -0.0140 -0.0049 81 O23 2py 0.0625 0.5704 -0.0391 82 O23 2pz -0.0171 -0.0019 0.0049 83 O23 2pz 0.1930 0.0187 -0.0298 84 O23 2pz -0.7836 0.4181 1.2001 85 O23 3d2- 0.0046 0.0024 -0.0024 86 O23 3d1- 0.0362 0.0061 0.0044 87 O23 3d0 -0.0041 0.0013 -0.0003 88 O23 3d1+ 0.0207 0.0021 0.0015 89 O23 3d2+ -0.0019 -0.0038 -0.0005 90 N12 1s -0.0387 0.1110 -0.0040 91 N12 2px -0.0055 0.0257 -0.0181 92 N12 2px -0.0461 -0.1502 0.1263 93 N12 2py -0.0048 0.0391 -0.0268 94 N12 2py -0.0935 -0.2324 0.1726 95 N12 2pz -0.0095 0.0445 0.0104 96 N12 2pz 0.0025 -0.2163 -0.1605 97 N3 1s -0.0188 0.0520 0.0080 98 N3 2px -0.0034 -0.0150 0.0108 99 N3 2px 0.0720 0.0900 -0.0896 100 N3 2pz -0.0081 0.0266 0.0076 101 N3 2pz 0.0089 -0.1062 -0.0959 102 N45 1s 0.0377 0.0557 -0.0252 103 N45 2px 0.0029 0.0232 0.0049 104 N45 2px 0.0268 -0.1454 -0.0315 105 N45 2py 0.0023 0.0373 0.0120 106 N45 2py 0.0680 -0.2299 -0.0754 107 N45 2pz -0.0090 -0.0044 0.0170 108 N45 2pz 0.0270 -0.0463 -0.1949 109 N6 1s 0.0162 0.0307 -0.0127 110 N6 2px -0.0017 -0.0244 -0.0077 111 N6 2px -0.0407 0.1435 0.0498 112 N6 2pz -0.0025 0.0020 0.0107 113 N6 2pz 0.0026 -0.0349 -0.0983 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9851 1.9736 1.9707 1.9705 1.9660 1.0226 1 FE1 2py 0.0679 0.0316 -0.0057 0.0810 -0.0002 -0.0078 0.0042 0.0134 -0.0061 0.0003 2 FE1 2py 0.4459 0.2081 -0.0375 0.5387 -0.0011 -0.0535 0.0286 0.0924 -0.0421 0.0026 3 FE1 2py 0.2305 0.1066 -0.0024 0.3063 -0.0039 -0.0202 0.0134 0.0443 -0.0162 -0.0025 4 FE1 2py 0.0283 -0.0132 0.0004 -0.0067 0.0344 0.0071 -0.0163 -0.0551 0.0739 -0.0266 5 FE1 2py 0.1357 0.0911 -0.1025 -0.1847 -0.0547 -0.0078 0.0025 0.0024 -0.0196 0.0209 6 FE1 3d2- 0.0101 0.0081 -0.0232 -0.0184 -0.0015 0.0188 0.0117 0.0467 -0.0235 0.2394 7 FE1 3d2- 0.0194 0.0126 -0.0244 -0.0276 -0.0045 0.0186 0.0067 0.0274 -0.0178 0.0802 8 FE1 3d2- 0.0384 -0.0067 -0.0545 -0.0426 0.0701 -0.0490 0.0034 0.0062 0.0064 0.0059 9 FE1 3d1- 0.0115 0.0149 -0.0319 -0.0266 -0.0025 -0.0316 0.0151 0.0491 -0.0126 -0.5704 10 FE1 3d1- 0.0262 0.0219 -0.0366 -0.0410 -0.0052 -0.0231 0.0081 0.0248 -0.0157 -0.1829 11 FE1 3d1- 0.1171 0.0820 -0.0831 -0.1644 -0.0653 0.0025 0.0112 0.0377 -0.0616 0.0579 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0016 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0012 -0.0004 -0.0020 0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0016 0.0007 -0.0033 0.0001 0.0009 -0.0004 -0.0013 -0.0009 0.0003 15 FE2 2py 0.0232 -0.0828 -0.0357 0.0106 -0.0620 -0.0074 0.0002 0.0008 0.0169 -0.0008 16 FE2 2py 0.1530 -0.5480 -0.2373 0.0704 -0.4170 -0.0512 0.0011 0.0055 0.1175 -0.0056 17 FE2 2py 0.0769 -0.2781 -0.1083 0.0369 -0.2219 -0.0163 0.0016 0.0037 0.0407 0.0044 18 FE2 2py 0.0453 -0.0211 -0.0196 -0.0423 0.0496 0.0353 0.0001 0.0311 -0.1431 0.0265 19 FE2 2py 0.0046 -0.1162 -0.0566 0.0447 0.2465 -0.0332 -0.0084 -0.0261 0.0136 -0.0261 20 FE2 3d2- 0.0014 -0.0109 -0.0184 0.0074 0.0402 0.0386 -0.0051 0.0069 0.0936 -0.2107 21 FE2 3d2- -0.0004 -0.0161 -0.0163 0.0097 0.0453 0.0276 -0.0032 0.0018 0.0582 -0.0570 22 FE2 3d2- 0.0637 0.0015 -0.0638 -0.0697 0.0510 0.0089 -0.0031 0.0124 0.0270 0.0052 23 FE2 3d1- 0.0033 0.0170 0.0354 -0.0079 -0.0631 0.0514 -0.0050 -0.0155 -0.1013 -0.6116 24 FE2 3d1- 0.0010 0.0266 0.0334 -0.0099 -0.0747 0.0343 -0.0010 -0.0038 -0.0589 -0.1362 25 FE2 3d1- 0.0315 0.0959 0.0155 -0.0766 -0.1822 0.0543 0.0000 0.0369 -0.0795 0.0675 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0018 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0014 0.0002 0.0010 0.0021 0.0002 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0016 -0.0003 0.0006 29 H23 1s -0.0437 0.0319 -0.1456 0.0431 0.0010 0.0800 -0.0710 -0.2748 -0.1460 0.0007 30 H23 1s -0.0842 0.0129 0.0756 0.0939 -0.1142 0.0383 -0.0319 -0.1052 -0.0649 0.0027 31 O1 2py 0.0274 -0.0159 0.0036 -0.0052 0.0102 0.4673 0.3567 0.0350 0.0615 0.0040 32 O1 2py 0.0130 -0.0127 0.0105 0.0066 -0.0004 0.3861 0.3023 0.0301 0.0559 -0.0005 33 O1 2py -0.0827 0.0099 0.0954 0.0870 -0.1104 0.0963 0.0856 0.0078 0.0095 -0.0033 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0013 0.0039 0.0009 0.0010 -0.0007 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0004 -0.0022 -0.0018 -0.0001 -0.0004 0.0010 36 O23 1s 0.2684 -0.1728 0.5150 -0.1480 0.0377 -0.0228 -0.0198 -0.0822 -0.0547 0.0034 37 O23 1s -0.3879 0.2185 -0.5373 0.2411 -0.1295 0.0891 0.0370 0.1760 0.0774 0.0064 38 O23 2px -0.0358 0.0186 0.0308 -0.0112 -0.0133 -0.4442 0.6644 0.0260 0.1346 -0.0125 39 O23 2px -0.0428 0.0220 0.0222 0.0009 -0.0279 -0.3628 0.5561 0.0234 0.1078 -0.0025 40 O23 2px 0.0145 0.0073 -0.0042 -0.0244 0.0031 -0.0877 0.1424 -0.0139 0.0232 0.0111 41 O23 2py -0.0109 0.0034 0.0519 -0.0271 -0.0048 0.0670 -0.2096 0.6599 0.2894 -0.0097 42 O23 2py -0.0507 0.0172 0.0562 0.0161 -0.0549 0.0593 -0.1778 0.5567 0.2429 -0.0031 43 O23 2py -0.1375 0.0185 0.1749 0.1348 -0.1927 0.0298 -0.0580 0.1248 0.0451 0.0125 44 O23 2pz -0.0433 -0.0708 -0.0461 0.0077 0.0277 -0.0313 0.1206 0.3687 -0.6935 0.0607 45 O23 2pz -0.0526 -0.0915 -0.0298 0.0382 0.0674 -0.0377 0.0997 0.2956 -0.5561 0.0526 46 O23 2pz 0.1094 0.1386 -0.0558 -0.1854 -0.2140 0.0502 0.0313 0.1080 -0.1334 0.0693 47 O23 3d2- -0.0095 0.0059 -0.0171 0.0056 -0.0018 0.0067 -0.0076 -0.0122 -0.0068 -0.0007 48 O23 3d1- -0.0019 -0.0051 0.0008 0.0020 0.0041 -0.0005 0.0010 -0.0045 -0.0011 -0.0033 49 O23 3d0 0.0008 -0.0003 0.0082 -0.0019 -0.0015 -0.0021 0.0026 0.0122 0.0125 0.0005 50 O23 3d1+ -0.0018 -0.0040 0.0001 0.0016 0.0028 0.0022 -0.0036 0.0000 -0.0012 -0.0030 51 O23 3d2+ 0.0044 -0.0029 0.0101 -0.0034 0.0008 -0.0033 -0.0030 0.0117 0.0050 -0.0004 52 N12 1s 0.0742 0.0383 -0.0601 -0.0940 -0.0060 -0.0103 0.0022 0.0053 -0.0079 0.0079 53 N12 2px -0.1853 -0.0941 0.1503 0.2387 0.0123 0.0259 -0.0026 -0.0111 0.0167 -0.0189 54 N12 2px -0.1850 -0.0917 0.1567 0.2389 0.0005 0.0334 -0.0099 -0.0136 0.0159 -0.0356 55 N12 2py -0.3156 -0.1603 0.2574 0.4073 0.0209 0.0429 -0.0105 -0.0219 0.0335 -0.0409 56 N12 2py -0.4003 -0.2027 0.3189 0.5137 0.0287 0.0489 -0.0075 -0.0205 0.0384 -0.0779 57 N12 2pz -0.2639 -0.1337 0.2141 0.3396 0.0172 0.0308 -0.0069 -0.0171 0.0238 -0.0365 58 N12 2pz -0.3113 -0.1645 0.2487 0.4051 0.0384 0.0370 -0.0110 -0.0281 0.0529 -0.0668 59 N3 2py 0.0024 0.0012 -0.0013 -0.0027 -0.0002 -0.0007 0.0007 -0.0022 0.0023 -0.0040 60 N3 2py -0.0399 -0.0230 0.0231 0.0503 0.0154 -0.0036 -0.0010 0.0044 0.0041 -0.0077 61 N45 1s 0.0137 -0.0532 -0.0373 0.0078 0.1200 -0.0126 -0.0010 -0.0045 0.0156 -0.0125 62 N45 2px -0.0350 0.1306 0.0923 -0.0173 -0.3022 0.0308 0.0043 0.0082 -0.0320 0.0323 63 N45 2px -0.0496 0.1217 0.1026 0.0018 -0.2933 0.0180 0.0060 0.0067 -0.0389 0.0369 64 N45 2py -0.0599 0.2227 0.1578 -0.0299 -0.5171 0.0499 0.0027 0.0184 -0.0636 0.0608 65 N45 2py -0.0791 0.2910 0.1980 -0.0388 -0.6620 0.0593 0.0031 0.0254 -0.0649 0.0914 66 N45 2pz 0.0497 -0.1832 -0.1294 0.0240 0.4236 -0.0351 -0.0028 -0.0112 0.0473 -0.0506 67 N45 2pz 0.0341 -0.2055 -0.1277 0.0510 0.4651 -0.0737 -0.0031 -0.0376 0.0748 -0.0766 68 N6 2py 0.0004 -0.0020 -0.0013 0.0001 0.0040 -0.0016 0.0020 0.0008 -0.0038 0.0023 69 N6 2py 0.0043 0.0354 0.0076 -0.0199 -0.0675 0.0136 0.0002 0.0055 0.0034 0.0127 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0124 0.9917 0.9815 0.0215 0.0192 0.0182 0.0136 0.0092 0.0069 0.0062 1 FE1 2py 0.0005 0.0012 -0.0010 0.0075 0.0087 0.0175 -0.0002 -0.0350 0.0078 0.0319 2 FE1 2py 0.0040 0.0086 -0.0075 0.0603 0.0716 0.1436 -0.0016 -0.3098 0.0711 0.2985 3 FE1 2py -0.0052 -0.0019 0.0024 -0.0199 -0.0054 -0.0342 0.0011 0.1810 -0.0599 -0.2360 4 FE1 2py 0.0054 -0.0427 -0.0022 -0.0033 -0.2046 -0.3748 0.0066 0.3610 0.0072 -0.5953 5 FE1 2py 0.0287 0.0410 -0.0237 0.0155 0.0290 0.0214 0.0025 0.0499 0.1339 0.0870 6 FE1 3d2- -0.5769 -0.5769 -0.2403 0.0839 -0.0128 -0.0193 -0.0042 0.1717 -0.1911 0.3385 7 FE1 3d2- -0.1741 -0.1681 -0.0757 -0.0634 -0.0131 0.0000 0.0035 -0.2267 0.2502 -0.6599 8 FE1 3d2- 0.0465 0.0058 -0.0382 0.0770 0.0268 0.0474 -0.0052 -0.0610 0.1364 0.0181 9 FE1 3d1- -0.2535 -0.2549 0.5725 -0.0613 0.0413 -0.0261 0.0034 0.1005 0.4021 0.2681 10 FE1 3d1- -0.0762 -0.0723 0.1808 0.0267 -0.0649 0.0092 -0.0041 -0.1459 -0.7298 -0.5898 11 FE1 3d1- 0.0359 0.0916 -0.0207 -0.0478 0.1272 0.2021 -0.0017 -0.0711 -0.0695 0.2871 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0102 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 0.0001 0.0017 -0.0001 0.0049 0.0033 0.0020 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0026 0.0026 0.0059 0.0002 0.0018 0.0122 0.0066 15 FE2 2py 0.0007 -0.0013 -0.0015 0.0181 -0.0058 -0.0197 0.0001 -0.0304 0.0236 -0.0137 16 FE2 2py 0.0053 -0.0092 -0.0110 0.1453 -0.0471 -0.1610 0.0009 -0.2641 0.2134 -0.1257 17 FE2 2py -0.0058 0.0028 0.0036 -0.0395 0.0168 0.0410 0.0018 0.1628 -0.1603 0.0952 18 FE2 2py 0.0076 0.0487 0.0146 -0.3569 0.1237 0.5166 -0.0314 0.3903 -0.3843 0.3987 19 FE2 2py 0.0293 -0.0424 -0.0221 0.0645 -0.0286 0.0049 -0.0097 0.1145 0.0281 -0.0176 20 FE2 3d2- -0.6089 0.6076 -0.2058 0.0686 0.0229 0.1046 0.0013 0.1363 0.0426 -0.2282 21 FE2 3d2- -0.1344 0.1267 -0.0511 -0.0651 -0.0229 -0.1012 -0.0014 -0.2130 -0.1127 0.4263 22 FE2 3d2- 0.0457 -0.0022 -0.0241 -0.0501 -0.0035 -0.1258 -0.0154 -0.1162 0.0925 0.1083 23 FE2 3d1- 0.2127 -0.2104 -0.6062 0.0721 -0.0144 0.0065 -0.0033 -0.1117 -0.2365 0.0754 24 FE2 3d1- 0.0406 -0.0362 -0.1291 -0.0536 0.0192 -0.0073 0.0053 0.1950 0.4636 -0.1835 25 FE2 3d1- -0.0299 0.0889 0.0446 -0.2408 0.0706 0.1993 -0.0265 0.0192 -0.0884 0.2609 26 FE2 4f3- -0.0001 0.0001 0.0001 0.0001 0.0000 0.0001 0.0099 0.0000 -0.0002 0.0002 27 FE2 4f2- 0.0010 -0.0008 0.0001 -0.0046 0.0000 -0.0028 0.0002 -0.0090 0.0000 0.0043 28 FE2 4f1- -0.0004 0.0000 0.0005 -0.0008 -0.0017 -0.0044 0.0002 0.0074 0.0127 0.0038 29 H23 1s -0.0381 0.0001 0.0434 -0.0440 -0.5303 0.2210 -0.0071 -0.1749 -0.0976 0.0067 30 H23 1s -0.0778 -0.0028 0.0686 -0.1071 -0.6564 0.2660 -0.0176 -0.1456 -0.0530 -0.0124 31 O1 2py 0.0456 -0.0065 0.0647 0.6277 -0.0655 0.2135 -0.5555 0.2004 0.0422 -0.0007 32 O1 2py 0.0389 -0.0058 0.0620 -0.3648 0.0540 -0.1546 0.5268 -0.2494 -0.1283 0.0064 33 O1 2py -0.0407 -0.0006 0.0432 -0.1751 0.0317 -0.0693 0.3445 -0.1966 -0.1572 -0.0424 34 O1 3d2- 0.0010 0.0002 0.0013 0.0130 0.0077 -0.0030 0.0418 -0.0589 -0.1074 -0.0029 35 O1 3d1- -0.0006 -0.0007 -0.0007 0.0105 -0.0046 -0.0078 -0.0048 0.0028 0.0730 -0.1478 36 O23 1s -0.0876 -0.0053 0.0646 0.1887 -0.3454 0.1365 -0.0033 -1.1062 -0.0287 0.0659 37 O23 1s 0.1355 0.0239 -0.0847 -0.1453 0.2620 -0.0332 -0.0080 -0.2352 0.1140 0.1276 38 O23 2px 0.0098 0.0033 -0.1064 -0.7532 -0.4550 0.0052 -0.9084 0.0033 0.1074 0.0361 39 O23 2px 0.0192 0.0092 -0.1050 0.3709 0.0530 0.1203 0.8473 0.0959 0.0887 0.0414 40 O23 2px 0.0309 0.0048 -0.0341 0.2080 -0.0277 0.0531 0.5447 -0.0110 0.0899 0.0340 41 O23 2py 0.1118 -0.0102 -0.0501 0.0180 -0.9428 0.4533 0.5231 0.4235 0.2395 0.0835 42 O23 2py 0.1143 0.0014 -0.0541 -0.1269 0.2148 -0.1176 -0.4993 -0.3506 -0.0618 0.0531 43 O23 2py -0.0291 0.0110 0.0288 -0.0685 0.0460 -0.0557 -0.3336 -0.4477 -0.1648 -0.0105 44 O23 2pz -0.0292 0.1829 0.0239 0.2581 -0.4711 -1.0587 -0.0091 0.1323 -0.0828 0.2582 45 O23 2pz -0.0131 0.1634 0.0131 -0.0745 0.2709 0.5672 0.0132 -0.1431 0.1295 -0.0591 46 O23 2pz 0.0077 0.1197 0.0016 -0.1895 0.2330 0.2581 0.0133 -0.2023 0.1609 -0.0357 47 O23 3d2- -0.0029 -0.0004 0.0045 0.0022 -0.0546 0.0204 -0.0438 -0.1269 -0.1793 -0.0336 48 O23 3d1- -0.0018 -0.0056 0.0003 0.0034 -0.0119 -0.0136 0.0048 0.0343 -0.0006 -0.1334 49 O23 3d0 0.0011 -0.0015 -0.0040 -0.0057 0.0349 -0.0415 0.0002 -0.0977 0.2158 0.0454 50 O23 3d1+ -0.0003 -0.0022 0.0009 -0.0114 -0.0006 0.0023 -0.0107 0.0174 -0.0855 0.0948 51 O23 3d2+ 0.0029 0.0005 -0.0012 0.0124 0.0427 -0.0163 -0.0692 0.0015 -0.0195 0.0139 52 N12 1s 0.0100 0.0135 -0.0090 0.0153 0.0055 0.0235 -0.0003 -0.0358 0.0149 0.0323 53 N12 2px -0.0348 -0.0416 0.0220 -0.0351 -0.0137 -0.0474 0.0096 0.0489 -0.0265 -0.1270 54 N12 2px -0.0571 -0.0532 0.0476 -0.0386 -0.0448 -0.0479 -0.0152 0.0142 -0.1629 -0.2078 55 N12 2py -0.0556 -0.0687 0.0454 -0.0542 -0.0346 -0.0989 -0.0037 0.1109 -0.0988 -0.2115 56 N12 2py -0.1091 -0.1270 0.0827 -0.0374 -0.0698 -0.0863 0.0086 -0.0965 -0.2046 -0.4382 57 N12 2pz -0.0449 -0.0539 0.0398 -0.0336 -0.0230 -0.0642 0.0009 0.0877 -0.0930 -0.1597 58 N12 2pz -0.0847 -0.1125 0.0612 -0.0254 -0.0954 -0.1394 0.0008 -0.0274 -0.1294 -0.4257 59 N3 2py 0.0023 0.0016 0.0035 0.0035 -0.0053 -0.0080 0.0047 0.0131 -0.0244 0.0045 60 N3 2py -0.0054 -0.0168 -0.0001 0.0104 0.0065 0.0007 -0.0090 -0.0611 0.0382 -0.0362 61 N45 1s 0.0136 -0.0164 -0.0137 0.0316 -0.0126 -0.0233 0.0002 -0.0302 0.0597 -0.0324 62 N45 2px -0.0420 0.0461 0.0359 -0.0667 0.0204 0.0393 0.0096 0.0394 -0.1309 0.0951 63 N45 2px -0.0547 0.0477 0.0474 -0.0131 0.0118 0.0784 0.0089 0.0141 -0.1035 0.0169 64 N45 2py -0.0692 0.0789 0.0655 -0.1158 0.0449 0.0980 -0.0069 0.0843 -0.2413 0.1483 65 N45 2py -0.1076 0.1218 0.0954 -0.0848 0.0184 0.0654 -0.0101 -0.1145 -0.1368 0.1501 66 N45 2pz 0.0557 -0.0612 -0.0535 0.0734 -0.0293 -0.0699 0.0006 -0.0715 0.1934 -0.1099 67 N45 2pz 0.0790 -0.1065 -0.0732 0.1990 -0.0509 -0.1157 0.0159 0.0651 0.1476 -0.2175 68 N6 2py 0.0019 -0.0007 0.0015 0.0006 0.0046 0.0150 0.0058 0.0085 -0.0076 -0.0083 69 N6 2py -0.0058 0.0184 0.0058 -0.0305 -0.0014 -0.0368 -0.0023 -0.0694 0.0186 0.0622 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0362 0.0024 0.0457 0.0317 -0.0017 0.0134 0.0009 -0.0035 0.0000 -0.0304 2 FE1 2py 0.3399 0.0198 0.4421 0.3158 -0.0193 0.1336 0.0070 -0.0275 0.0012 -0.3320 3 FE1 2py -0.2872 -0.0226 -0.4219 -0.3546 0.0226 -0.1556 -0.0126 0.0470 -0.0001 0.4043 4 FE1 2py -0.4271 -0.1378 -0.5291 0.2525 0.5550 -0.2186 -0.0506 0.1723 0.0173 -0.4323 5 FE1 2py -0.1642 -0.1482 -0.1479 0.0470 -0.2882 0.0586 0.0090 -0.0341 -0.0021 -0.0098 6 FE1 3d2- 0.0794 -0.3161 -0.0596 -0.0533 0.0278 0.0328 -0.0024 0.0036 -0.0004 -0.1752 7 FE1 3d2- -0.0773 0.6699 0.1026 0.0879 0.0390 -0.0483 0.0144 -0.0381 -0.0020 0.4183 8 FE1 3d2- 0.0223 0.0610 0.0988 -0.0715 -0.0016 0.0288 0.0080 -0.0356 -0.0023 -0.3023 9 FE1 3d1- -0.2314 0.0005 0.1554 0.0449 0.0386 -0.0334 -0.0087 0.0299 0.0027 0.0961 10 FE1 3d1- 0.4955 0.1221 -0.2944 -0.1427 0.0783 0.1208 0.0355 -0.1221 -0.0113 -0.2127 11 FE1 3d1- 0.0495 -0.0236 0.0458 -0.2106 -0.1322 0.0677 -0.0311 0.0979 0.0072 0.3741 12 FE1 4f3- -0.0003 0.0002 -0.0005 0.0004 -0.0010 0.0004 0.0074 0.0070 -0.0607 0.0013 13 FE1 4f2- -0.0035 0.0118 -0.0025 -0.0288 0.0148 0.0093 0.0088 -0.0291 -0.0027 0.0642 14 FE1 4f1- 0.0223 0.0012 -0.0230 -0.0597 0.0008 0.0318 0.0146 -0.0511 -0.0043 -0.0669 15 FE2 2py -0.0095 -0.0451 -0.0240 0.0244 0.0112 -0.0143 0.0032 -0.0096 -0.0008 0.0130 16 FE2 2py -0.0866 -0.4206 -0.2236 0.2374 0.1086 -0.1471 0.0313 -0.0919 -0.0080 0.1410 17 FE2 2py 0.0709 0.3666 0.2196 -0.2659 -0.1149 0.1697 -0.0400 0.1184 0.0103 -0.1661 18 FE2 2py 0.2044 0.5741 0.3021 0.2053 -0.1760 0.4844 -0.0984 0.2990 0.0236 0.3438 19 FE2 2py 0.1967 0.1234 0.1500 0.0114 -0.0054 -0.3517 0.0429 -0.1170 -0.0085 -0.0810 20 FE2 3d2- -0.0086 -0.2195 0.2880 -0.0547 0.0441 -0.0278 0.0031 -0.0093 -0.0013 0.1031 21 FE2 3d2- -0.0757 0.4642 -0.6113 0.0972 -0.0688 0.1798 -0.0059 0.0097 0.0016 -0.2429 22 FE2 3d2- 0.0440 -0.0315 -0.1512 -0.0326 -0.0041 -0.0170 0.0180 -0.0566 -0.0055 0.1975 23 FE2 3d1- -0.3701 0.1068 0.1427 -0.0418 0.0494 0.0470 0.0050 -0.0191 -0.0016 0.0505 24 FE2 3d1- 0.8092 -0.2651 -0.2067 0.1227 -0.1579 -0.2959 -0.0167 0.0733 0.0070 -0.1155 25 FE2 3d1- 0.0361 0.1318 -0.0828 0.2209 -0.0964 0.1722 0.0126 -0.0402 -0.0034 0.2996 26 FE2 4f3- -0.0003 0.0002 -0.0005 0.0004 -0.0001 -0.0001 -0.0526 -0.0151 -0.0146 0.0003 27 FE2 4f2- -0.0055 -0.0109 -0.0010 0.0313 -0.0022 -0.0307 -0.0070 0.0250 0.0028 0.0318 28 FE2 4f1- -0.0009 0.0166 0.0122 -0.0388 0.0107 0.0137 0.0085 -0.0294 -0.0028 -0.0057 29 H23 1s -0.0572 -0.1816 0.0690 0.3855 -0.0369 -0.0728 -0.0109 0.0377 0.0023 0.0464 30 H23 1s -0.0412 -0.1193 0.0198 0.2332 0.0449 0.0153 -0.0253 0.0846 0.0058 0.0453 31 O1 2py -0.0105 0.1726 -0.1018 0.0589 -0.0046 0.0263 0.0558 -0.0502 0.0664 0.0165 32 O1 2py 0.0248 -0.3127 0.1843 -0.1676 0.0089 -0.0420 -0.0999 0.0852 -0.1185 -0.0337 33 O1 2py -0.0028 -0.1764 0.1069 -0.0882 0.1124 0.1122 0.0960 -0.0003 0.1458 0.0928 34 O1 3d2- 0.0027 -0.1945 0.1465 -0.2472 0.0953 0.1252 0.3774 -0.2137 0.4570 0.1783 35 O1 3d1- -0.1531 -0.0167 0.1494 -0.0169 -0.0329 0.1243 0.4530 0.1863 -0.2981 -0.6733 36 O23 1s -0.0305 0.0422 -0.0456 -0.5056 -0.4681 -0.4937 -0.1672 0.5826 0.0513 -0.0846 37 O23 1s -0.0316 -0.0614 -0.0700 -0.1694 -0.4472 -0.5672 -0.2170 0.7565 0.0684 -0.1602 38 O23 2px 0.0331 -0.1763 0.0835 -0.1872 0.0594 0.0372 0.0776 -0.0289 0.1192 -0.0274 39 O23 2px -0.0333 0.0988 -0.0973 0.5461 -0.1313 -0.1640 -0.1589 0.1202 -0.2050 0.0617 40 O23 2px -0.0207 0.0735 -0.0683 0.1129 0.0038 0.0201 0.1362 0.1008 0.2621 -0.0218 41 O23 2py 0.0391 0.0684 -0.0648 -0.1846 0.0920 0.1243 0.0141 -0.1876 -0.0889 -0.0125 42 O23 2py -0.0096 -0.4930 0.2067 0.5777 -0.2074 -0.3728 -0.0570 0.4473 0.1662 0.0362 43 O23 2py -0.0509 -0.2138 0.1033 0.0193 0.2301 0.2164 -0.1237 0.0712 -0.1452 0.1442 44 O23 2pz 0.0197 0.2114 0.3557 0.0304 0.0335 -0.0339 -0.0048 0.0202 0.0013 0.0930 45 O23 2pz -0.4433 -0.4099 -0.6459 -0.0411 0.0261 0.0649 0.0030 -0.0231 -0.0006 -0.3389 46 O23 2pz -0.6176 -0.6331 -0.9205 0.0385 0.0791 -0.0765 0.0025 -0.0055 0.0000 0.2476 47 O23 3d2- -0.0628 -0.1649 0.1091 0.6201 0.0627 0.1193 -0.1263 -0.6003 -0.5236 0.1353 48 O23 3d1- 0.3025 0.2044 0.4718 0.0095 -0.2419 0.2455 -0.4750 -0.1263 0.2995 -0.2282 49 O23 3d0 0.0646 0.2045 -0.1469 -0.2637 0.0644 0.2514 0.2918 -0.9648 -0.0863 -0.1492 50 O23 3d1+ 0.3511 0.1381 0.0979 0.0273 -0.1015 0.0201 0.7915 0.2908 -0.5199 0.6464 51 O23 3d2+ 0.0373 -0.1327 0.1087 -0.6413 0.0709 0.0513 -0.5144 -0.0738 -0.8297 0.1251 52 N12 1s 0.0553 0.0313 0.0220 0.0147 0.2422 -0.0202 -0.0069 0.0231 0.0015 -0.0102 53 N12 2px -0.0995 -0.0097 -0.0493 -0.0130 -0.3779 0.0273 0.0164 -0.0512 -0.0045 0.0408 54 N12 2px 0.1170 0.1630 -0.0650 0.0133 0.6644 -0.0539 -0.0088 0.1630 -0.0669 0.0605 55 N12 2py -0.1449 -0.0494 -0.1075 -0.0285 -0.6647 0.0524 0.0276 -0.0920 -0.0061 0.0232 56 N12 2py 0.2287 0.2952 -0.1158 0.0059 1.1991 -0.0915 -0.0684 0.1499 0.0568 -0.0964 57 N12 2pz -0.1039 -0.0501 -0.1041 -0.0357 -0.5433 0.0489 0.0222 -0.0740 -0.0053 0.0086 58 N12 2pz 0.1585 0.2481 -0.0883 0.0594 1.0023 -0.0878 -0.0244 0.0806 0.0066 -0.2542 59 N3 2py 0.0127 -0.0147 -0.0092 -0.0010 -0.0041 0.0022 0.0008 -0.0012 -0.0005 -0.0218 60 N3 2py 0.0109 0.0083 -0.0012 -0.0048 0.0254 0.0004 0.0337 -0.0367 -0.0484 -0.0996 61 N45 1s 0.0035 -0.0585 -0.0413 0.0238 0.0078 0.2351 -0.0241 0.0644 0.0046 0.0382 62 N45 2px -0.0266 0.1498 0.0402 -0.0257 -0.0176 -0.3387 0.0385 -0.1084 -0.0076 -0.0695 63 N45 2px -0.1640 0.0660 -0.0462 0.0181 0.0461 0.6756 -0.1778 0.2468 0.0179 0.0368 64 N45 2py -0.0856 0.2430 0.1123 -0.0528 -0.0252 -0.5919 0.0693 -0.1910 -0.0139 -0.0998 65 N45 2py -0.2618 0.1278 -0.1630 0.0451 0.0597 1.2986 -0.1000 0.4152 0.0308 0.2161 66 N45 2pz 0.0793 -0.2007 -0.1154 0.0536 0.0147 0.4990 -0.0579 0.1607 0.0116 0.0788 67 N45 2pz 0.1942 -0.1604 0.1566 -0.0984 -0.0039 -0.9856 0.0956 -0.2537 -0.0182 -0.2978 68 N6 2py -0.0196 -0.0079 0.0221 -0.0040 0.0029 -0.0071 0.0007 -0.0035 -0.0001 0.0097 69 N6 2py 0.0116 0.0123 -0.0366 0.0067 -0.0096 0.0418 -0.0346 -0.0559 -0.0053 0.0725 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0114 -0.0567 0.0442 -0.0182 -0.0023 0.0036 0.0045 -0.0016 0.0239 -0.0141 2 FE1 2py 0.1227 -0.6466 0.5381 -0.2191 -0.0199 0.0437 0.0554 -0.0191 0.2928 -0.2062 3 FE1 2py -0.1587 0.7996 -0.6889 0.2976 0.0380 -0.0601 -0.0758 0.0261 -0.4063 0.3901 4 FE1 2py 0.0573 -0.1271 0.5145 -0.1316 -0.3338 0.1210 0.1326 -0.0196 0.4696 -1.5873 5 FE1 2py 0.0839 -0.0324 0.0777 0.0182 -0.0522 0.0010 0.0029 0.0043 -0.0089 -0.0651 6 FE1 3d2- 0.1261 0.1125 -0.0507 -0.0047 0.0050 -0.0004 -0.0008 0.0041 -0.0526 -0.1234 7 FE1 3d2- -0.3062 -0.3626 0.1508 -0.0208 0.0120 -0.0061 -0.0046 -0.0116 0.1445 0.4986 8 FE1 3d2- 0.1665 0.1657 -0.0467 0.0472 0.0946 -0.0182 -0.0239 0.0049 -0.1417 -0.1316 9 FE1 3d1- -0.0740 0.0522 -0.0493 0.0218 -0.0118 0.0064 0.0075 -0.0004 0.0167 -0.2016 10 FE1 3d1- 0.1788 -0.2547 0.1493 -0.1032 0.0683 -0.0268 -0.0296 -0.0005 -0.0389 0.8080 11 FE1 3d1- -0.0832 -0.1615 -0.0677 0.0292 0.1245 -0.0138 -0.0046 0.0015 -0.0181 -0.4917 12 FE1 4f3- -0.0008 -0.0049 0.0006 0.0010 0.0173 0.0388 -0.0480 0.9931 0.0617 0.0000 13 FE1 4f2- -0.0782 -0.2123 0.1922 -0.0906 0.3808 -0.1056 -0.1146 0.0423 -0.8299 -0.1144 14 FE1 4f1- 0.0878 -0.6198 -0.6082 0.4466 -0.0581 0.0146 0.0135 0.0010 -0.0454 -0.0442 15 FE2 2py 0.0215 -0.0181 -0.0347 -0.0604 0.0376 -0.0087 -0.0073 -0.0018 0.0177 0.0127 16 FE2 2py 0.2346 -0.1985 -0.4048 -0.7121 0.4474 -0.1029 -0.0867 -0.0218 0.2177 0.1871 17 FE2 2py -0.2925 0.2501 0.4968 0.8763 -0.5956 0.1354 0.1143 0.0285 -0.2815 -0.3322 18 FE2 2py 0.2717 0.0147 -0.3294 -0.2171 0.6681 -0.1261 -0.1077 -0.0183 0.0980 1.0675 19 FE2 2py 0.0687 0.0130 -0.0790 -0.0187 0.0240 -0.0025 -0.0047 -0.0022 -0.0196 0.0682 20 FE2 3d2- 0.2348 0.0117 0.0655 0.0724 -0.0443 0.0321 0.0351 0.0045 -0.0456 0.0670 21 FE2 3d2- -0.5626 -0.0711 -0.1823 -0.2485 0.1237 -0.0893 -0.0978 -0.0143 0.1412 -0.2321 22 FE2 3d2- 0.2890 0.0360 0.1018 0.0404 -0.1321 0.0796 0.0955 0.0125 -0.0213 -0.3494 23 FE2 3d1- 0.1345 -0.0292 -0.0366 -0.0710 0.0060 0.0085 0.0116 -0.0004 0.0084 -0.1042 24 FE2 3d1- -0.3152 0.1405 0.1185 0.2897 -0.0271 -0.0136 -0.0217 0.0039 -0.0570 0.3888 25 FE2 3d1- 0.2748 -0.0314 -0.0379 0.0590 0.1417 0.0035 0.0206 0.0053 -0.0438 -0.1177 26 FE2 4f3- 0.0002 0.0001 0.0032 0.0049 -0.0395 -0.7686 0.6317 0.0611 -0.0043 0.0006 27 FE2 4f2- 0.1239 0.0705 0.1497 0.4224 0.4729 -0.4325 -0.4954 -0.0341 0.3006 -0.0667 28 FE2 4f1- 0.0420 -0.0718 -0.0319 -0.2437 -0.6322 -0.4289 -0.5608 0.0081 -0.1191 0.0334 29 H23 1s -0.1411 0.0639 -0.0485 0.1014 -0.0490 -0.0020 -0.0062 0.0045 -0.0586 -0.0699 30 H23 1s -0.0774 0.1490 0.1426 -0.0323 0.1466 0.0449 0.0658 -0.0098 0.1820 0.3434 31 O1 2py -0.0897 -0.0292 0.0118 -0.0352 0.0357 -0.0148 -0.0007 0.0058 0.0587 -0.0239 32 O1 2py 0.1815 0.0527 -0.0363 0.0789 -0.0846 0.0217 0.0004 -0.0020 -0.1383 0.0755 33 O1 2py -0.2862 -0.0577 -0.0376 -0.0118 -0.0065 0.0049 -0.0312 -0.0342 -0.0206 0.1639 34 O1 3d2- -0.5498 -0.0523 0.0121 -0.0031 0.0498 -0.0555 -0.0231 0.0193 0.1736 -0.0289 35 O1 3d1- -0.1706 0.1144 -0.1283 -0.0350 0.1178 -0.0717 -0.0370 -0.0221 -0.0512 0.1458 36 O23 1s 0.3479 0.6058 -0.0366 0.4911 -0.1799 0.0518 0.0473 0.0188 -0.1883 -0.4110 37 O23 1s 0.5714 0.7925 -0.0270 0.5815 -0.1779 0.0552 0.0545 0.0135 -0.0828 -0.6964 38 O23 2px 0.0967 -0.0631 -0.0056 -0.0529 -0.0103 -0.0123 0.0069 0.0186 -0.0260 -0.0114 39 O23 2px -0.2226 0.2717 0.0312 0.1849 0.0273 0.0337 0.0157 -0.0233 0.0821 -0.1184 40 O23 2px 0.1620 0.1648 0.0428 0.0904 -0.0178 0.0652 0.0151 -0.0493 -0.0455 -0.2777 41 O23 2py -0.0139 -0.1672 0.0098 -0.1668 0.0623 -0.0117 -0.0215 -0.0160 0.0708 -0.0597 42 O23 2py -0.0176 0.5747 -0.0092 0.4873 -0.1376 0.0534 0.0687 0.0259 -0.1332 -0.0708 43 O23 2py -0.3071 0.1736 -0.0217 0.1180 -0.0279 0.0139 0.0459 0.0439 -0.1089 -0.1170 44 O23 2pz 0.0463 -0.0711 0.0630 0.1089 0.0560 0.0014 0.0049 0.0026 -0.0428 0.3003 45 O23 2pz -0.1208 0.2171 -0.1459 -0.2871 -0.2621 0.0391 0.0324 -0.0072 0.1703 -1.3796 46 O23 2pz 0.0443 -0.2120 0.3940 0.1107 -0.2483 0.0687 0.0877 0.0146 0.0757 -1.2916 47 O23 3d2- -0.3670 0.2300 -0.0904 0.3011 -0.1391 0.0085 -0.0408 -0.0236 -0.1107 -0.1418 48 O23 3d1- -0.0607 0.4351 -0.6540 -0.3433 0.2348 -0.0732 -0.1090 0.0244 -0.0271 -0.6543 49 O23 3d0 0.5506 0.2363 0.1067 0.0540 0.0392 0.0522 0.0641 0.0016 -0.0007 -0.0318 50 O23 3d1+ 0.1655 0.1166 -0.2275 -0.1569 -0.0070 -0.0290 0.0390 -0.0441 0.0375 -0.5495 51 O23 3d2+ -0.4289 -0.1967 0.0708 -0.1758 0.1386 -0.0033 -0.0556 -0.0749 0.2607 0.0471 52 N12 1s -0.0010 0.0457 -0.0362 0.0132 -0.0048 -0.0020 -0.0029 0.0013 -0.0183 0.0193 53 N12 2px -0.0206 -0.1030 0.0795 -0.0276 0.0025 0.0034 0.0030 -0.0007 0.0433 -0.0539 54 N12 2px -0.0585 -0.0364 0.0238 -0.0284 -0.0170 0.0131 0.0145 0.0364 0.0697 -0.0779 55 N12 2py 0.0041 -0.1834 0.1523 -0.0590 -0.0015 0.0082 0.0119 -0.0080 0.0893 -0.1607 56 N12 2py 0.0102 0.0396 0.0195 0.0117 -0.0337 0.0123 0.0148 -0.0192 0.0124 0.1144 57 N12 2pz 0.0139 -0.1437 0.1050 -0.0426 0.0055 0.0027 0.0044 -0.0044 0.0548 -0.0992 58 N12 2pz 0.0368 0.0517 0.0064 0.0017 -0.0481 0.0093 0.0055 -0.0038 0.0439 -0.0115 59 N3 2py 0.0180 -0.0014 0.0057 -0.0052 -0.0028 0.0025 0.0018 0.0012 0.0074 -0.0189 60 N3 2py 0.0540 0.0532 -0.0140 0.0294 -0.0005 -0.0032 -0.0079 0.0245 -0.0479 0.1406 61 N45 1s 0.0171 0.0063 0.0171 0.0343 -0.0149 0.0022 0.0017 0.0008 -0.0119 0.0124 62 N45 2px -0.0627 -0.0222 -0.0493 -0.0787 0.0429 -0.0124 -0.0075 -0.0037 0.0304 -0.0038 63 N45 2px -0.0599 -0.0074 -0.0316 -0.0405 0.0794 -0.0491 -0.0055 -0.0041 0.0309 0.1708 64 N45 2py -0.0415 -0.0399 -0.0882 -0.1471 0.0919 -0.0189 -0.0175 -0.0041 0.0546 0.0306 65 N45 2py 0.1135 0.0220 -0.0305 -0.0117 0.0695 0.0021 -0.0259 -0.0041 0.0056 0.0358 66 N45 2pz 0.0180 0.0368 0.0645 0.1155 -0.0532 0.0130 0.0109 0.0035 -0.0400 -0.0083 67 N45 2pz -0.1914 0.0244 0.0359 0.0380 -0.1004 0.0244 0.0178 0.0010 -0.0249 -0.1277 68 N6 2py 0.0336 -0.0011 -0.0018 -0.0061 0.0093 -0.0021 0.0003 -0.0009 0.0012 0.0198 69 N6 2py 0.1067 0.0168 0.0090 0.0260 -0.0334 -0.0013 0.0286 0.0054 -0.0233 -0.1251 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0011 -0.0044 0.0027 -0.0036 0.0001 0.0011 0.0017 -0.0021 0.0015 -0.0009 2 FE1 2py 0.0053 -0.0598 0.0405 -0.0413 -0.0340 0.0422 0.0508 -0.0633 0.0454 0.0163 3 FE1 2py -0.0099 0.0970 -0.1399 0.0673 0.0524 -0.0846 -0.1005 0.1305 -0.0934 -0.0167 4 FE1 2py 0.1786 0.4135 1.7734 -0.0320 -0.0410 0.4818 0.0157 -0.1972 0.1078 -0.1954 5 FE1 2py -0.0384 -0.0808 -0.1083 -0.0435 -0.0540 0.1352 -0.0443 0.0322 -0.0298 0.0573 6 FE1 3d2- 0.0422 -0.0099 -0.0039 0.0418 0.0216 0.0848 -0.0185 0.0179 -0.0179 0.0197 7 FE1 3d2- -0.2120 -0.0503 -0.1077 -0.2197 -0.0813 -0.3475 0.1139 -0.1089 0.1040 -0.0565 8 FE1 3d2- 0.6810 -0.1467 -0.5596 0.4930 0.2719 1.0503 -0.2798 0.3053 -0.2851 -0.0009 9 FE1 3d1- 0.0964 0.0499 0.0712 0.0395 -0.0062 -0.0597 -0.0098 0.0157 -0.0109 -0.0235 10 FE1 3d1- -0.4127 -0.3555 -0.4420 -0.2552 0.0078 0.2142 0.1148 -0.1396 0.1065 0.1061 11 FE1 3d1- 0.4748 0.0649 -0.9909 0.2550 -0.0119 -1.2674 -0.1389 0.4195 -0.2580 0.2538 12 FE1 4f3- -0.0002 -0.0013 -0.0008 0.0003 -0.0020 -0.0018 -0.0178 0.0026 0.0195 0.0022 13 FE1 4f2- 0.0134 0.0592 0.1286 0.0184 -0.0364 -0.0070 0.0003 -0.0088 0.0034 0.0014 14 FE1 4f1- 0.0158 0.0759 0.0774 0.0529 0.0152 0.0386 -0.0064 -0.0023 0.0004 -0.0064 15 FE2 2py 0.0091 -0.0031 -0.0055 0.0010 0.0002 -0.0013 0.0018 -0.0014 0.0014 -0.0032 16 FE2 2py 0.1734 -0.0526 -0.0531 0.0329 -0.0246 -0.0750 0.0427 -0.0301 0.0204 0.0909 17 FE2 2py -0.3210 0.0581 0.1287 -0.1074 0.0419 0.1472 -0.0904 0.0639 -0.0462 -0.1610 18 FE2 2py 1.3852 0.7200 -0.8090 1.1518 -0.2324 -0.5572 0.0950 0.0967 -0.0666 0.4679 19 FE2 2py -0.0416 -0.1759 0.0436 -0.0506 -0.1155 -0.1484 -0.0644 0.1188 -0.1363 0.3965 20 FE2 3d2- 0.1016 -0.0118 0.0363 0.0180 0.0937 -0.0598 -0.0137 0.0280 -0.0184 0.0102 21 FE2 3d2- -0.4454 -0.0581 -0.1424 -0.1572 -0.3601 0.2319 0.0784 -0.1382 0.0948 0.0015 22 FE2 3d2- 0.3890 -0.2773 0.6138 0.0926 1.2799 -0.6880 -0.2538 0.3608 -0.2387 -0.4119 23 FE2 3d1- -0.2250 -0.0600 -0.0206 -0.0233 0.0338 -0.0499 0.0142 -0.0052 0.0067 0.0318 24 FE2 3d1- 0.8978 0.4003 0.1043 0.2194 -0.1231 0.1966 -0.1108 0.0893 -0.0805 -0.1308 25 FE2 3d1- -0.4835 0.2549 -0.8633 0.9385 0.5881 -1.2614 0.3286 -0.1184 0.1629 -0.1125 26 FE2 4f3- 0.0000 -0.0002 0.0012 -0.0006 -0.0009 0.0003 0.0085 -0.0069 -0.0167 0.0016 27 FE2 4f2- -0.0822 -0.0827 0.0300 -0.0734 0.0440 0.0100 -0.0100 0.0080 -0.0059 0.0007 28 FE2 4f1- 0.0499 0.0836 0.0040 0.0756 0.0166 -0.0216 -0.0013 0.0075 -0.0036 0.0004 29 H23 1s -0.0148 1.4010 -0.2931 -1.0926 0.3183 0.0654 -0.3413 0.3553 -0.2695 0.0848 30 H23 1s -0.8013 1.0671 1.2890 2.5387 -0.3999 0.1556 -0.6148 0.7032 -0.5703 -0.5570 31 O1 2py 0.0681 0.0497 0.0161 0.0862 0.2821 0.0355 0.1157 0.0446 0.1203 -0.2291 32 O1 2py -0.2032 -0.1771 -0.0965 -0.3054 -0.7312 -0.0927 -0.2914 -0.0814 -0.3107 0.6736 33 O1 2py -0.3970 0.1360 -0.1207 -0.2979 0.0550 -0.0194 0.4353 0.1677 0.5515 -0.7482 34 O1 3d2- 0.1069 0.0815 0.0729 0.0953 -0.0502 -0.0280 0.0209 -0.0801 0.0121 -0.0054 35 O1 3d1- 0.0498 0.0091 -0.0436 0.0262 0.0377 -0.1019 -0.0202 0.0156 0.0335 -0.0027 36 O23 1s 1.2542 0.3453 0.3459 0.2478 -0.0013 -0.1910 0.6433 -0.7332 0.5700 -0.0744 37 O23 1s 2.0087 0.6943 0.6168 0.2711 -0.0485 -0.4274 1.4742 -1.6947 1.3199 -0.0875 38 O23 2px -0.0607 -0.3403 -0.1689 -0.3535 -0.2429 -0.0238 0.1955 0.1032 0.1516 0.2697 39 O23 2px 0.4311 1.3807 0.6608 1.0980 0.7000 0.1019 -0.5852 -0.1191 -0.4641 -0.8434 40 O23 2px 0.5210 0.1308 0.3009 0.4477 0.1390 0.1898 0.1089 1.1859 0.0981 0.5022 41 O23 2py 0.0448 -0.4799 -0.3159 -0.4158 0.2285 -0.0284 0.1590 -0.3482 0.1432 -0.0379 42 O23 2py 0.3130 2.0194 1.0847 1.2358 -0.4474 0.1163 -0.6251 1.0947 -0.5536 0.0099 43 O23 2py 0.1448 0.5217 0.0471 0.2642 0.7329 0.1563 -0.4692 -0.1579 -0.4425 -0.9580 44 O23 2pz 0.1998 0.1480 -0.5298 0.2084 -0.0404 -0.0370 0.0604 -0.0193 0.0298 -0.0469 45 O23 2pz -0.7356 -0.4053 1.8267 -0.6875 0.0966 0.2445 -0.1808 0.0235 -0.0740 0.0746 46 O23 2pz -0.3420 0.3278 -0.6326 0.2580 0.6559 -1.0078 0.2336 -0.1414 0.2635 -0.8893 47 O23 3d2- 0.4883 -0.5902 0.1436 0.3417 -0.1887 -0.0477 0.1283 -0.0783 0.0987 0.0378 48 O23 3d1- -0.2331 0.0174 0.0556 0.0167 -0.0038 0.0295 0.0308 -0.0167 -0.0256 -0.0452 49 O23 3d0 0.1085 0.6125 0.0564 -0.1167 -0.0606 0.0033 -0.1049 0.1123 -0.0913 0.1163 50 O23 3d1+ -0.1903 -0.0059 0.0754 -0.0186 -0.0490 0.1286 -0.0527 -0.0007 0.0657 -0.0189 51 O23 3d2+ -0.1602 0.4319 0.0123 -0.0887 0.0333 0.0005 0.0177 0.0620 0.0304 -0.0140 52 N12 1s -0.0332 0.0033 -0.0034 -0.0215 -0.0197 -0.0169 0.0108 -0.0016 -0.0004 0.0002 53 N12 2px 0.0626 -0.0180 -0.1509 0.0946 0.1560 0.4655 0.4824 0.3410 -0.3648 0.2190 54 N12 2px -0.1317 0.0961 0.2445 -0.1085 -0.0427 -0.1257 0.5339 0.0967 -0.2470 0.2768 55 N12 2py 0.1055 0.0276 0.1175 0.0327 0.0891 0.1369 -0.2427 -0.3206 0.3025 0.1967 56 N12 2py -0.1839 0.0641 0.3802 -0.1530 0.0570 0.0456 -0.0500 -0.4340 0.4397 0.1105 57 N12 2pz 0.0900 -0.0900 -0.2727 -0.0075 -0.1631 -0.4851 -0.1293 0.2993 -0.2268 -0.3653 58 N12 2pz -0.1504 -0.0040 0.2516 -0.0953 -0.1609 0.1160 0.0159 -0.0502 0.0211 -0.4637 59 N3 2py -0.0106 0.0494 0.2551 -0.0950 -0.0932 -0.1911 0.4691 -0.0258 -0.0205 -0.1543 60 N3 2py 0.0126 -0.0199 0.0554 -0.0159 0.0717 0.2347 0.3527 -0.0574 -0.0522 -0.2501 61 N45 1s -0.0280 0.0041 -0.0096 -0.0208 -0.0295 0.0096 -0.0031 0.0022 0.0042 -0.0139 62 N45 2px 0.0360 -0.0693 0.1275 -0.0285 0.2796 -0.1705 -0.0760 0.5568 0.4171 0.3226 63 N45 2px 0.0415 0.1281 -0.1537 -0.0125 -0.3646 0.1965 0.0052 0.2693 0.4484 0.4315 64 N45 2py 0.1317 0.0426 -0.0506 0.0997 0.0974 -0.1266 0.1242 -0.3368 -0.2051 0.2269 65 N45 2py -0.1179 0.1733 -0.3453 0.2456 -0.1315 -0.1042 0.2829 -0.4166 -0.0280 0.2082 66 N45 2pz -0.0764 0.1556 -0.1785 0.2436 0.1771 -0.3221 0.2152 -0.1412 0.1510 0.4672 67 N45 2pz -0.0016 -0.0920 0.2043 -0.1950 -0.0628 0.2443 -0.0214 0.0284 -0.0502 0.5910 68 N6 2py 0.0375 0.0785 -0.1296 0.0678 -0.2160 0.1248 0.1138 0.0551 0.4346 -0.1854 69 N6 2py -0.0870 -0.0325 -0.0399 0.1266 0.2391 -0.1850 0.0486 0.0908 0.3216 -0.2939 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0050 0.0021 -0.0089 0.0057 -0.0042 -0.0051 0.0220 -0.0244 -0.0175 2 FE1 2py -0.0126 -0.1196 -0.0250 0.2085 -0.0592 0.0216 -0.0001 -0.0083 0.0019 0.0104 3 FE1 2py 0.0215 0.2261 0.0449 -0.4814 0.1341 -0.0526 -0.0058 0.0355 -0.0280 -0.0486 4 FE1 2py -0.1121 -0.8959 -0.6683 2.3020 -0.9137 0.0104 -0.0502 -0.2435 -0.0109 0.4779 5 FE1 2py -0.0910 -0.6521 -0.1097 0.5399 -0.4579 -0.4448 0.2193 0.0215 0.5202 -0.3123 6 FE1 3d2- 0.0084 0.0301 0.0103 0.0303 0.0446 -0.0631 0.0011 -0.0112 0.0149 -0.0018 7 FE1 3d2- -0.0463 -0.1776 -0.0328 -0.1796 -0.2488 0.3788 -0.0096 0.0532 -0.0903 0.0096 8 FE1 3d2- 0.1230 0.4759 -0.1018 0.0441 2.0279 -2.3702 -0.0028 0.1071 0.1484 -0.1857 9 FE1 3d1- 0.0032 0.0249 0.0029 -0.0132 -0.0256 0.0387 0.0078 0.0006 0.0210 -0.0078 10 FE1 3d1- -0.0219 -0.1602 -0.0050 0.0314 0.1779 -0.1740 -0.0434 0.0074 -0.1296 0.0314 11 FE1 3d1- -0.0183 0.0842 0.6002 -2.1487 -1.2368 0.9814 0.0553 -0.2695 0.2859 -0.3520 12 FE1 4f3- -0.0251 0.0057 0.0015 0.0018 0.0018 -0.0008 0.0208 -0.0036 -0.0051 0.0019 13 FE1 4f2- 0.0076 0.0134 0.0136 0.0690 -0.0154 0.0088 0.0033 0.0118 0.0006 0.0053 14 FE1 4f1- -0.0008 -0.0068 -0.0028 0.0466 0.0039 0.0043 -0.0057 -0.0175 -0.0073 0.0110 15 FE2 2py -0.0010 -0.0057 -0.0098 0.0025 -0.0091 -0.0039 -0.0009 0.0281 -0.0211 -0.0012 16 FE2 2py 0.0313 0.0897 0.2041 -0.0381 0.0765 0.0090 0.0001 -0.0091 0.0004 -0.0097 17 FE2 2py -0.0609 -0.1631 -0.4519 0.0776 -0.1775 -0.0168 -0.0035 0.0452 -0.0226 0.0314 18 FE2 2py 0.2555 0.7312 1.9495 -0.8769 0.9676 -0.1970 -0.0321 -0.3136 0.0073 -0.3502 19 FE2 2py 0.1787 0.5393 0.5443 -0.1337 0.2888 -0.4999 -0.0136 0.3053 0.0627 0.3651 20 FE2 3d2- -0.0014 -0.0326 0.0243 0.0108 -0.0587 -0.0558 0.0009 -0.0068 0.0116 0.0121 21 FE2 3d2- 0.0103 0.1616 -0.1289 -0.0342 0.3139 0.3241 -0.0058 0.0279 -0.0688 -0.0680 22 FE2 3d2- -0.0142 -0.3093 0.1847 0.0309 -2.3656 -1.6453 0.0468 0.3473 0.1270 0.2766 23 FE2 3d1- 0.0070 0.0158 0.0255 -0.0035 -0.0315 -0.0183 -0.0022 -0.0033 -0.0114 -0.0167 24 FE2 3d1- -0.0418 -0.1187 -0.1220 -0.0045 0.1880 0.0591 0.0124 -0.0016 0.0810 0.0900 25 FE2 3d1- 0.1707 0.1427 2.0768 -0.7272 -1.1098 -0.5889 0.0634 0.3747 -0.1578 -0.5709 26 FE2 4f3- -0.0233 0.0047 0.0008 0.0003 0.0010 -0.0003 -0.0180 0.0031 0.0067 -0.0016 27 FE2 4f2- -0.0011 0.0185 -0.0520 -0.0067 -0.0155 0.0033 -0.0039 -0.0120 -0.0025 0.0081 28 FE2 4f1- 0.0014 -0.0022 0.0314 -0.0050 0.0055 0.0051 -0.0027 -0.0162 -0.0023 -0.0061 29 H23 1s 0.0093 0.1791 -0.0466 -0.1114 -0.0806 -0.6726 0.2053 0.1733 0.5948 0.0709 30 H23 1s -0.0596 -0.3208 -0.5698 -0.3315 0.0407 0.8225 -0.9402 -0.8156 -2.5178 -0.2191 31 O1 2py -0.2040 0.0790 0.0404 0.0428 0.0526 0.0318 0.0080 0.0298 0.0151 -0.0037 32 O1 2py 0.5377 -0.2251 -0.2087 -0.2314 -0.1665 0.0517 -0.0411 -0.1729 -0.0497 0.0230 33 O1 2py -1.4978 0.3718 -0.5261 -0.5486 0.3441 2.2356 -0.0203 0.0153 -0.2513 -0.0929 34 O1 3d2- 0.1170 -0.0277 0.1376 0.1451 -0.0059 -0.0939 0.0104 0.0276 0.0074 -0.0016 35 O1 3d1- 0.0022 -0.0115 0.0765 -0.0698 -0.1252 0.0087 0.0474 0.0004 -0.0166 0.0079 36 O23 1s 0.0998 -0.0030 1.1489 1.1879 0.2008 0.5805 0.0592 0.0306 0.0192 -0.0307 37 O23 1s 0.2383 0.0049 2.7582 2.8847 0.4359 1.2243 0.2823 0.2348 0.3632 -0.0638 38 O23 2px -0.3229 0.0112 0.0195 -0.0151 -0.0412 0.0183 -0.0225 -0.0370 -0.0368 -0.0033 39 O23 2px 0.8922 -0.0094 0.0909 0.2474 0.1296 -0.2901 0.0626 0.1535 0.0701 0.0071 40 O23 2px -2.1888 0.2308 0.3415 0.2481 -0.2986 -2.0868 -0.5179 -0.5604 -1.1236 -0.0220 41 O23 2py 0.1925 -0.0114 0.0344 0.0408 0.0385 0.1337 -0.0043 -0.0082 -0.0345 -0.0108 42 O23 2py -0.5064 0.0482 -0.0299 0.0245 -0.1234 -0.5114 -0.0297 -0.0667 0.0369 0.0497 43 O23 2py 1.2073 -0.1888 -1.0904 -0.8603 0.2064 1.1673 -0.9720 -0.9532 -2.5712 -0.1990 44 O23 2pz -0.0770 -0.4289 0.0905 -0.1548 0.0732 -0.0370 0.0021 -0.0054 0.0124 -0.0292 45 O23 2pz 0.2099 1.2228 -0.5852 0.9019 -0.4465 0.1783 -0.0143 0.0385 -0.0450 0.2061 46 O23 2pz -0.7669 -4.1519 -0.3298 0.1135 -3.6757 0.3463 0.1712 -0.0501 0.3051 0.0132 47 O23 3d2- -0.0927 -0.0248 0.0560 0.0602 -0.0013 0.1103 0.0023 -0.0196 0.0205 0.0066 48 O23 3d1- -0.0295 -0.1444 -0.0795 0.0999 -0.1247 0.0097 -0.0383 0.0066 0.0322 -0.0077 49 O23 3d0 0.0002 -0.0040 0.0150 0.0031 -0.0007 0.0990 0.0037 -0.0708 0.0467 0.0171 50 O23 3d1+ -0.0114 -0.0692 -0.1356 0.1413 0.0758 -0.0068 0.0844 -0.0262 -0.0117 0.0012 51 O23 3d2+ -0.1512 0.0387 0.1541 0.1415 -0.0074 -0.1852 0.0086 0.0445 0.0016 -0.0070 52 N12 1s 0.0063 0.0203 0.0302 -0.0856 -0.0041 -0.0342 -0.2688 0.3660 -1.0058 0.6710 53 N12 2px 0.2322 0.0584 0.0945 0.0105 -0.3035 0.1801 0.6007 0.2555 -0.1492 -0.0035 54 N12 2px 0.3000 -0.0618 0.1609 -0.0400 -0.8659 0.8612 -0.9118 -0.4128 0.0941 0.1008 55 N12 2py -0.1458 -0.0996 0.0608 -0.4842 0.0041 -0.1718 -0.2957 0.2116 0.0277 -0.0153 56 N12 2py -0.2200 -0.3182 -0.0085 0.0923 -0.1983 0.0532 0.3595 -0.2776 -0.2652 0.2319 57 N12 2pz 0.0209 0.1283 -0.1346 0.3781 0.2084 -0.0473 -0.1384 -0.3585 -0.1777 0.2081 58 N12 2pz 0.0381 0.2151 -0.2403 0.9712 0.6778 -0.1735 0.1188 0.6106 0.0012 -0.1192 59 N3 2py 0.1030 -0.1637 -0.0841 -0.3158 0.2455 -0.2401 0.2849 -0.2646 -0.0489 0.0589 60 N3 2py 0.1360 -0.2004 -0.1780 0.0393 0.6305 -0.6887 -0.4013 0.4647 0.0928 -0.0809 61 N45 1s -0.0059 -0.0363 -0.0623 0.0312 -0.0330 -0.0348 -0.0552 0.0622 -0.6123 -1.2314 62 N45 2px 0.3189 -0.2611 -0.0744 0.0829 0.2995 0.0913 -0.3860 0.5000 0.1425 -0.1322 63 N45 2px 0.3151 -0.2169 -0.1459 0.0842 0.9484 0.5690 0.5407 -0.8999 -0.2872 0.0819 64 N45 2py -0.1913 0.2243 -0.5152 0.1127 -0.1172 -0.1725 0.2849 0.0534 -0.1413 -0.0821 65 N45 2py -0.1249 0.3764 0.0813 -0.0291 0.2110 0.0580 -0.4199 -0.1172 0.1087 -0.1625 66 N45 2pz 0.0204 0.1359 -0.4538 0.1596 0.1317 -0.0087 0.1063 0.4576 0.0878 0.1506 67 N45 2pz -0.0121 0.1682 -0.9814 0.3033 0.5200 0.0050 -0.1696 -0.7215 -0.0175 0.0767 68 N6 2py 0.2292 0.2480 -0.2180 -0.0249 -0.3258 -0.1433 -0.3052 -0.2606 0.1175 -0.0016 69 N6 2py 0.2589 0.2899 0.1364 -0.0964 -0.7110 -0.4605 0.4652 0.5032 -0.1663 -0.0320 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0230 0.0368 -0.0239 0.0636 0.0792 -0.0704 -0.5340 0.9185 -0.6423 2 FE1 2py 0.0010 0.0039 -0.0042 0.0178 0.0153 -0.0471 -0.3572 0.6267 -0.4600 3 FE1 2py 0.0281 0.0385 -0.0200 0.0377 0.0731 0.0317 0.1943 -0.3630 0.3109 4 FE1 2py -0.0305 0.0241 0.0714 -0.2869 -0.5586 0.6699 -0.0070 0.1838 -0.6445 5 FE1 2py -0.0812 -0.1463 -0.0304 -0.0018 0.1015 -2.0545 1.9590 -0.4208 -2.2085 6 FE1 3d2- 0.0007 -0.0011 0.0007 -0.0056 -0.0022 -0.0023 0.0028 -0.0009 -0.0022 7 FE1 3d2- -0.0165 -0.0166 0.0201 0.0489 0.0147 0.0066 -0.0119 0.0131 0.0113 8 FE1 3d2- 0.3449 0.5879 -1.2900 -0.4815 0.3131 0.5864 -0.4260 0.0063 0.6012 9 FE1 3d1- 0.0026 0.0007 0.0040 -0.0004 -0.0029 -0.0039 0.0001 -0.0034 -0.0027 10 FE1 3d1- -0.0234 -0.0137 -0.0631 -0.0049 0.0317 0.0116 -0.0079 0.0300 0.0250 11 FE1 3d1- 0.1516 0.0268 1.1445 0.7330 0.3423 0.2888 -0.2585 0.0406 0.5904 12 FE1 4f3- -0.0148 0.0105 0.0004 -0.0002 -0.0004 -0.0002 -0.0010 0.0002 0.0010 13 FE1 4f2- -0.0051 -0.0066 -0.0084 -0.0033 -0.0045 0.0010 -0.0044 0.0005 0.0005 14 FE1 4f1- -0.0018 -0.0010 0.0092 0.0034 0.0013 0.0023 -0.0008 -0.0020 -0.0012 15 FE2 2py 0.0145 0.0267 0.0124 -0.0883 0.0195 -0.0724 0.7228 0.8243 0.5852 16 FE2 2py 0.0048 0.0064 0.0031 -0.0203 0.0013 -0.0504 0.4850 0.5649 0.4216 17 FE2 2py 0.0076 0.0207 0.0095 -0.0675 0.0267 0.0375 -0.2653 -0.3315 -0.2899 18 FE2 2py 0.1550 0.1702 -0.0074 0.5471 -0.1863 0.6029 0.0791 0.2069 0.6005 19 FE2 2py 0.1230 0.1152 -0.0509 0.0027 0.0021 -1.8500 -2.0518 0.1605 2.2816 20 FE2 3d2- 0.0020 0.0006 0.0019 0.0058 0.0023 -0.0012 -0.0039 0.0001 0.0035 21 FE2 3d2- -0.0240 -0.0230 -0.0248 -0.0386 -0.0260 -0.0012 0.0179 0.0083 -0.0169 22 FE2 3d2- 0.3964 0.5437 1.0843 0.2070 0.6048 0.5395 0.4787 -0.1393 -0.6236 23 FE2 3d1- -0.0034 -0.0038 0.0057 -0.0038 0.0041 0.0017 0.0029 0.0023 -0.0058 24 FE2 3d1- 0.0189 0.0221 -0.0678 0.0163 -0.0308 0.0005 -0.0199 -0.0216 0.0359 25 FE2 3d1- 0.1567 0.1083 1.0219 0.7395 0.3038 -0.3047 -0.2709 0.0348 0.6171 26 FE2 4f3- -0.0164 0.0104 0.0001 0.0004 -0.0005 0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- 0.0017 0.0034 -0.0068 -0.0023 -0.0002 -0.0005 -0.0039 0.0004 0.0005 28 FE2 4f1- -0.0002 0.0002 -0.0047 -0.0031 -0.0011 0.0011 0.0010 -0.0008 0.0027 29 H23 1s -0.3004 -0.5417 0.0376 -0.1288 0.2134 -0.0991 -0.0495 -0.0320 0.0354 30 H23 1s 1.6967 2.9466 -0.1834 0.6814 -1.2436 1.8757 0.2454 -0.1033 -0.1848 31 O1 2py -0.0030 -0.0084 -0.0053 0.0018 -0.0104 0.0166 -0.0019 0.0020 0.0026 32 O1 2py 0.0404 -0.0019 0.0323 -0.0142 0.0635 -0.1470 0.0071 -0.0224 -0.0097 33 O1 2py -0.5862 -0.0524 0.0631 0.1990 -0.5504 1.0195 -0.0035 0.0823 0.0011 34 O1 3d2- 0.0179 -0.0175 -0.0044 -0.0006 -0.0054 -0.0257 0.0007 0.0066 -0.0009 35 O1 3d1- 0.0064 0.0034 0.0429 0.0145 0.0078 0.0005 0.0097 -0.0009 0.0039 36 O23 1s -0.2128 -0.3233 0.0259 0.0901 -0.2915 -0.3814 -0.0167 0.0466 0.0178 37 O23 1s -0.8556 -1.3593 0.1149 0.1672 -0.7395 -1.3396 -0.0722 0.2448 0.0489 38 O23 2px 0.0000 0.0001 0.0079 -0.0050 0.0181 -0.0219 0.0049 0.0237 -0.0047 39 O23 2px 0.1375 0.0862 -0.0505 0.0545 -0.1779 0.2328 -0.0051 -0.0560 0.0060 40 O23 2px 0.5273 2.4291 -0.1010 0.1852 -0.0560 1.7786 0.1511 -0.0297 -0.0936 41 O23 2py -0.0180 -0.0196 0.0024 -0.0059 0.0118 -0.0043 0.0043 0.0455 -0.0033 42 O23 2py 0.1548 0.2984 -0.0134 0.0819 -0.1865 0.1035 0.0040 -0.1435 -0.0034 43 O23 2py 1.9312 2.4947 -0.1389 0.5781 -1.1708 5.1532 0.2807 0.1145 -0.2062 44 O23 2pz -0.0005 -0.0090 -0.0449 0.0482 0.0176 -0.0042 -0.0125 0.0029 0.0180 45 O23 2pz -0.0072 0.0345 0.2914 -0.4005 -0.1683 0.0109 -0.0242 -0.0081 -0.1976 46 O23 2pz -0.1539 -0.3842 0.7507 1.5671 0.7268 0.0267 1.6850 -0.2594 -2.1480 47 O23 3d2- -0.0186 0.0136 0.0035 0.0036 -0.0054 -0.0202 -0.0006 -0.0055 0.0030 48 O23 3d1- -0.0123 -0.0174 0.0070 0.0005 0.0010 0.0028 0.0373 -0.0081 -0.0339 49 O23 3d0 -0.0309 -0.0529 0.0143 0.0076 -0.0232 0.0022 -0.0033 0.0016 0.0044 50 O23 3d1+ -0.0065 -0.0125 -0.0445 -0.0188 -0.0062 0.0005 0.0085 -0.0036 -0.0229 51 O23 3d2+ -0.0379 0.0226 -0.0042 0.0016 -0.0040 -0.0193 0.0005 0.0108 -0.0013 52 N12 1s -0.4281 -0.4743 -0.1653 -0.1034 -0.0589 -0.1672 0.1762 -0.0528 -0.2069 53 N12 2px -0.3923 0.2823 -0.3806 -0.0618 0.0583 0.0375 -0.0096 -0.0075 0.0009 54 N12 2px 0.6418 -0.6170 1.1523 0.2600 -0.2008 -0.0368 -0.0397 0.0735 0.0046 55 N12 2py 0.1903 -0.1922 0.0214 -0.2276 -0.4876 -0.1043 0.0585 0.0092 -0.1153 56 N12 2py -0.4255 0.2463 -0.0835 0.4683 1.0131 0.6999 -0.3796 0.0583 0.4837 57 N12 2pz -0.0745 -0.1080 0.2607 0.2686 0.4953 -0.0789 0.0595 -0.0148 -0.0277 58 N12 2pz 0.0705 0.1944 -0.8293 -0.8053 -1.1897 0.5285 -0.4109 0.1309 0.2186 59 N3 2py -0.2402 0.1184 0.3631 -0.0362 -0.2869 -0.0851 0.0256 0.0132 -0.0470 60 N3 2py 0.4217 -0.1825 -1.0952 -0.0348 0.6746 0.3895 -0.1287 -0.0386 0.2112 61 N45 1s -0.2565 -0.3482 0.1946 0.0351 0.0333 -0.1413 -0.1816 -0.0087 0.1952 62 N45 2px -0.4095 0.3261 0.3219 0.0526 0.0914 0.0312 0.0197 -0.0118 -0.0091 63 N45 2px 0.6064 -0.7222 -0.9906 -0.1635 -0.3509 -0.0285 0.0266 0.0722 0.0007 64 N45 2py 0.2234 -0.2517 -0.0615 0.4674 -0.1931 -0.0882 -0.0431 0.0236 0.0986 65 N45 2py -0.4491 0.3764 0.1919 -0.9765 0.4051 0.6303 0.3761 -0.0491 -0.4760 66 N45 2pz 0.0694 0.0304 0.1691 0.5841 -0.1683 0.0679 0.0782 -0.0048 -0.0390 67 N45 2pz -0.1389 -0.0543 -0.6478 -1.4453 0.2575 -0.4582 -0.4668 -0.0057 0.2484 68 N6 2py -0.3171 0.0702 -0.2892 0.2314 -0.1873 -0.0716 -0.0378 0.0231 0.0606 69 N6 2py 0.6248 -0.0454 0.9162 -0.4305 0.5300 0.3394 0.1645 -0.0895 -0.2477 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1170 2.3332 0.4650 0.9317 1.8314 3.6588 0.0627 0.0314 0.0628 0.0314 2px 2.0897 2.1990 0.0000 0.0000 1.5326 3.6208 0.6070 0.3495 0.5697 1.1747 2pz 2.2672 2.4464 0.0000 0.0000 1.6490 3.2763 1.2616 1.5738 1.1603 0.5895 3d0 1.9552 1.0525 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1187 1.2539 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0487 1.1169 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0908 2.1815 0.0000 0.0000 1.9081 3.2402 1.8309 -0.0146 1.7423 -0.0176 3d2- 1.0368 1.1088 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1289 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8682 14.9352 0.4650 0.9317 6.9436 13.8409 3.7622 1.9400 3.5353 1.7779 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17073679 0.00000000 -3.39026008 Total nuclear -0.00113384 0.00000000 1.38894860 Total 0.16960295 0.00000000 -2.00131148 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.65812078 0.00000000 0.95850306 -214.67486547 0.00000000 -454.40327772 Total nuclear 184.04612900 0.00000000 -0.00005337 184.03777158 0.00000000 456.86384218 Total -30.61199178 0.00000000 0.95844969 -30.63709389 0.00000000 2.46056445 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.88095082 0.00000000 1.43775459 119.85583377 0.00000000 -239.73678460 Total nuclear -136.40467788 0.00000000 -0.00008005 -136.41721400 0.00000000 272.82189189 Total -16.52372706 0.00000000 1.43767454 -16.56138023 0.00000000 33.08510729 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000045 0.00000049 0.00000094 VJTIP -0.00000051 -0.00000218 -0.00000269 VJTIM 0.00000413 0.00000074 0.00000488 ATVX -0.00001365 -0.00000381 -0.00001746 AIVX -0.00000688 -0.00000061 -0.00000749 VJAIP -0.00000326 0.00000167 -0.00000159 VJAIM -0.00000328 0.00000133 -0.00000194 BVATP 0.00000027 -0.00000017 0.00000010 BVATM -0.00000017 -0.00000096 -0.00000113 BJATP 0.00000346 -0.00000078 0.00000268 BJATM 0.00000245 -0.00000060 0.00000185 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001700 -0.00000486 -0.00002186 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7831 -4.5220 -3.2161 -3.2113 -2.9636 -2.9621 -1.5561 -1.5325 -0.9705 -0.8948 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0004 0.0005 -0.0004 0.0175 0.0081 -0.0335 -0.0148 2 FE1 1s 0.0010 0.7578 -0.0005 -0.0004 0.0011 -0.0019 0.0368 0.0169 -0.0706 -0.0327 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0029 0.0259 0.0124 -0.0585 -0.0210 4 FE1 1s 0.0018 0.0259 0.0077 0.0035 0.0013 -0.0065 -0.0589 -0.0294 0.0667 -0.0065 5 FE1 1s -0.0075 -0.0157 0.0275 0.0231 -0.0011 0.0038 0.0081 0.0208 -0.0838 0.0710 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0001 -0.0016 0.0033 0.0024 0.0045 -0.0342 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1074 -0.0272 0.0021 -0.0044 -0.0009 -0.0067 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7107 -0.1797 0.0143 -0.0305 -0.0061 -0.0474 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3849 -0.0967 0.0052 -0.0109 -0.0033 -0.0224 10 FE1 2px -0.0025 0.0002 0.0019 -0.0033 -0.0060 -0.0016 -0.0091 0.0198 0.0055 0.0390 11 FE1 2px 0.0007 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0042 -0.0059 -0.0010 -0.0029 12 FE1 2pz 0.0000 -0.0001 -0.0007 -0.0006 0.0269 -0.1066 -0.0047 -0.0022 0.0076 0.0008 13 FE1 2pz -0.0001 -0.0004 -0.0048 -0.0038 0.1778 -0.7057 -0.0327 -0.0152 0.0538 0.0060 14 FE1 2pz -0.0001 0.0005 -0.0028 -0.0022 0.0987 -0.3893 -0.0137 -0.0061 0.0230 -0.0032 15 FE1 2pz -0.0001 -0.0051 -0.0107 -0.0069 0.0006 -0.0021 0.0137 0.0062 -0.0071 0.0699 16 FE1 2pz 0.0009 0.0033 -0.0082 -0.0065 -0.0001 0.0026 -0.0055 -0.0065 0.0238 0.0400 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0074 0.0000 0.1289 -0.0039 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0005 -0.0020 0.0005 0.0527 -0.0073 19 FE1 3d0 0.0016 0.0025 -0.0012 -0.0015 0.0019 -0.0068 0.0012 -0.0028 0.0159 -0.0875 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0060 -0.0122 -0.0127 -0.0399 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0048 -0.0099 -0.0055 -0.0197 22 FE1 3d1+ 0.0037 0.0000 -0.0008 0.0006 -0.0001 -0.0002 0.0017 -0.0045 -0.0023 -0.0265 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0003 0.0000 -0.0046 0.0094 0.0032 0.0202 24 FE1 3d2+ -0.0008 0.0000 0.0001 0.0000 0.0004 -0.0001 -0.0031 0.0074 0.0010 0.0099 25 FE1 3d2+ 0.0032 -0.0001 0.0008 -0.0022 -0.0007 0.0002 0.0002 -0.0018 -0.0010 -0.0122 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0012 -0.0024 -0.0004 -0.0002 -0.0002 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0018 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 -0.0008 -0.0001 -0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0003 0.0003 0.0004 30 FE2 1s 0.4360 -0.0006 0.0010 0.0011 0.0002 -0.0006 0.0185 0.0088 -0.0477 0.0339 31 FE2 1s 0.7787 -0.0013 0.0015 0.0018 0.0000 -0.0003 0.0399 0.0192 -0.1044 0.0719 32 FE2 1s 0.5026 -0.0004 0.0033 0.0025 0.0012 -0.0041 0.0284 0.0138 -0.0831 0.0706 33 FE2 1s 0.0096 -0.0017 -0.0069 -0.0045 -0.0033 0.0115 -0.0906 -0.0432 0.1873 -0.0760 34 FE2 1s 0.0027 0.0079 -0.0303 -0.0239 0.0013 -0.0035 0.0075 -0.0132 0.0206 -0.0516 35 FE2 1s 0.0009 0.0006 -0.0029 -0.0025 0.0000 0.0007 -0.0010 -0.0015 0.0089 0.0182 36 FE2 2px 0.0000 0.0000 0.0675 -0.0902 0.0001 0.0001 0.0018 -0.0039 -0.0005 -0.0060 37 FE2 2px 0.0000 0.0000 0.4491 -0.5997 0.0010 0.0004 0.0127 -0.0274 -0.0034 -0.0433 38 FE2 2px 0.0007 0.0000 0.2288 -0.3057 0.0006 0.0002 0.0040 -0.0080 -0.0022 -0.0199 39 FE2 2px 0.0019 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0108 0.0221 0.0032 0.0419 40 FE2 2px -0.0049 0.0001 -0.0012 -0.0001 -0.0003 -0.0001 -0.0064 0.0110 0.0098 0.0697 41 FE2 2pz -0.0003 0.0000 0.0900 0.0674 0.0004 -0.0014 0.0045 0.0021 -0.0072 -0.0035 42 FE2 2pz -0.0016 0.0003 0.5981 0.4480 0.0025 -0.0094 0.0317 0.0145 -0.0515 -0.0249 43 FE2 2pz -0.0018 0.0000 0.3077 0.2305 0.0013 -0.0047 0.0098 0.0045 -0.0090 -0.0281 44 FE2 2pz 0.0001 -0.0027 -0.0120 -0.0084 -0.0027 0.0096 -0.0360 -0.0181 0.0312 0.1373 45 FE2 2pz 0.0005 0.0021 -0.0085 -0.0069 0.0004 -0.0014 0.0001 -0.0029 -0.0194 0.0811 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0003 0.0001 -0.0001 -0.0020 -0.0004 0.0304 0.0111 47 FE2 3d0 0.0017 -0.0002 -0.0020 -0.0017 -0.0012 0.0044 -0.0030 -0.0016 0.0203 0.0046 48 FE2 3d0 -0.0074 -0.0018 -0.0046 0.0015 -0.0009 0.0029 0.0007 0.0051 -0.0153 0.0876 49 FE2 3d1+ 0.0075 -0.0001 -0.0010 0.0027 0.0000 0.0000 -0.0012 0.0075 -0.0011 0.0250 50 FE2 3d1+ 0.0044 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0014 0.0067 -0.0021 0.0003 51 FE2 3d1+ 0.0063 -0.0002 -0.0017 0.0027 0.0004 0.0001 0.0057 -0.0115 -0.0069 -0.0460 52 FE2 3d2+ 0.0071 -0.0001 0.0000 0.0012 0.0004 0.0001 0.0001 0.0041 -0.0054 -0.0085 53 FE2 3d2+ 0.0040 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0002 0.0034 -0.0039 -0.0131 54 FE2 3d2+ 0.0015 0.0001 -0.0005 0.0012 -0.0005 -0.0002 0.0004 0.0013 0.0017 -0.0097 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0006 0.0002 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0001 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0016 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0007 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0005 -0.0001 59 H1 1s -0.0017 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.1005 0.0651 -0.1328 -0.1482 60 H1 1s -0.0026 -0.0008 0.0001 0.0013 0.0005 0.0000 -0.0077 0.0141 -0.0483 -0.0473 61 H23 1s 0.0021 0.0001 0.0001 -0.0003 -0.0001 0.0002 -0.0718 -0.1432 -0.2258 0.1343 62 H23 1s 0.0026 -0.0018 0.0022 0.0005 0.0000 -0.0007 0.0034 -0.0155 -0.0874 0.0164 63 O1 1s -0.0024 -0.0006 -0.0032 0.0007 0.0042 -0.0020 0.3766 -0.2192 -0.0123 -0.0533 64 O1 1s 0.0014 -0.0007 0.0063 -0.0009 -0.0044 0.0008 -0.4440 0.2651 0.0241 0.1054 65 O1 2px -0.0054 -0.0004 -0.0037 0.0001 0.0036 -0.0018 -0.0345 0.0363 -0.2876 -0.3212 66 O1 2px -0.0044 0.0006 -0.0034 -0.0016 0.0021 -0.0019 -0.0149 0.0153 -0.2327 -0.2731 67 O1 2px 0.0013 0.0018 0.0000 -0.0005 0.0003 0.0009 -0.0239 0.0026 -0.0221 -0.0725 68 O1 2pz -0.0109 0.0007 -0.0037 -0.0003 -0.0037 0.0010 -0.0125 0.0207 0.0103 0.1687 69 O1 2pz -0.0077 -0.0002 -0.0041 0.0003 -0.0033 0.0007 -0.0092 0.0138 0.0119 0.1329 70 O1 2pz -0.0018 0.0017 -0.0043 -0.0018 0.0014 -0.0028 -0.0054 0.0084 0.0382 -0.0386 71 O1 3d0 0.0002 0.0001 0.0001 -0.0004 -0.0003 -0.0004 0.0047 -0.0031 0.0061 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0015 -0.0004 0.0014 -0.0006 -0.0006 0.0003 0.0023 0.0014 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0153 0.0090 -0.0074 -0.0089 74 O23 1s 0.0009 -0.0013 -0.0014 -0.0036 -0.0018 -0.0067 0.3050 0.5336 -0.0083 0.0241 75 O23 1s 0.0000 -0.0011 0.0034 0.0084 0.0036 0.0043 -0.3530 -0.6327 0.0201 -0.0685 76 O23 2px -0.0012 0.0006 0.0013 0.0015 -0.0001 0.0027 0.0006 0.0283 0.2527 -0.0398 77 O23 2px 0.0001 -0.0005 0.0033 0.0005 -0.0014 0.0017 0.0000 0.0089 0.2007 -0.0534 78 O23 2px 0.0061 -0.0020 0.0019 -0.0015 0.0013 -0.0005 0.0159 0.0070 0.0082 -0.0870 79 O23 2py -0.0038 0.0010 0.0013 0.0040 0.0019 0.0052 0.0057 0.0421 0.4153 -0.3010 80 O23 2py -0.0014 -0.0007 0.0031 0.0037 0.0019 0.0035 0.0008 0.0172 0.3328 -0.2607 81 O23 2py -0.0016 -0.0035 0.0015 0.0009 0.0005 -0.0016 0.0253 0.0281 0.0176 -0.0447 82 O23 2pz 0.0066 0.0007 -0.0009 -0.0028 0.0021 0.0045 0.0122 -0.0138 -0.0392 0.0795 83 O23 2pz 0.0051 -0.0007 -0.0007 -0.0046 0.0023 0.0035 0.0084 -0.0074 -0.0230 0.0726 84 O23 2pz 0.0118 0.0029 -0.0060 -0.0091 0.0007 -0.0056 0.0100 -0.0210 0.0514 -0.2559 85 O23 3d2- 0.0004 0.0003 0.0009 0.0007 -0.0003 0.0014 -0.0107 -0.0186 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0006 -0.0005 -0.0020 0.0010 0.0018 0.0004 0.0009 -0.0031 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0000 0.0006 -0.0006 0.0033 0.0066 0.0102 -0.0082 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0005 -0.0002 0.0009 0.0001 0.0002 -0.0020 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0059 0.0113 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0012 -0.0013 0.0071 0.0092 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0004 0.0015 0.0016 0.0024 -0.0161 -0.0226 92 N12 2px -0.0010 -0.0005 -0.0009 -0.0002 0.0018 0.0014 0.0043 -0.0035 -0.0105 -0.0376 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0036 0.0028 -0.0284 -0.0422 94 N12 2py 0.0008 -0.0006 -0.0012 -0.0019 0.0007 0.0014 0.0022 0.0028 -0.0146 -0.0558 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0008 0.0019 0.0032 0.0025 -0.0216 -0.0358 96 N12 2pz -0.0012 -0.0012 0.0009 0.0002 0.0001 0.0045 0.0006 0.0031 -0.0228 -0.0272 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 -0.0002 0.0029 0.0042 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0006 -0.0017 -0.0004 0.0086 0.0117 99 N3 2px -0.0004 -0.0015 0.0009 0.0003 -0.0005 0.0014 -0.0003 -0.0002 -0.0016 0.0140 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 0.0008 -0.0134 -0.0215 101 N3 2pz 0.0012 -0.0015 0.0001 0.0005 -0.0036 0.0018 0.0038 0.0003 -0.0163 -0.0262 102 N45 1s -0.0001 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0040 0.0022 0.0223 -0.0300 103 N45 2px 0.0042 -0.0001 0.0008 0.0022 0.0001 0.0000 0.0082 -0.0067 -0.0526 0.0727 104 N45 2px 0.0040 -0.0003 0.0010 0.0047 0.0007 0.0006 0.0145 -0.0185 -0.0489 0.0242 105 N45 2py 0.0071 -0.0001 0.0013 0.0041 0.0002 0.0000 0.0147 -0.0126 -0.0909 0.1238 106 N45 2py 0.0027 -0.0002 0.0019 0.0056 -0.0003 0.0005 0.0126 -0.0077 -0.0698 0.1003 107 N45 2pz -0.0058 0.0001 -0.0010 -0.0033 -0.0002 0.0000 -0.0126 0.0101 0.0746 -0.0983 108 N45 2pz -0.0080 0.0003 -0.0031 -0.0028 -0.0002 -0.0002 -0.0045 0.0168 0.0721 -0.1091 109 N6 1s 0.0025 -0.0001 -0.0016 0.0007 0.0000 0.0001 0.0013 -0.0040 0.0074 -0.0427 110 N6 2px 0.0087 -0.0002 -0.0025 0.0021 0.0002 0.0002 0.0089 -0.0201 0.0334 -0.2121 111 N6 2px 0.0112 -0.0001 -0.0027 0.0019 0.0003 -0.0002 0.0113 -0.0244 0.0216 -0.2136 112 N6 2pz 0.0062 -0.0001 -0.0017 0.0015 0.0002 0.0001 0.0062 -0.0146 0.0235 -0.1503 113 N6 2pz 0.0066 -0.0001 -0.0028 0.0021 0.0003 0.0001 0.0103 -0.0144 0.0207 -0.1652 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8816 -0.8111 -0.8003 -0.7674 -0.7545 -0.7225 -0.7101 -0.8862 -0.8245 -1.1154 1 FE1 1s -0.0279 -0.0371 0.0189 0.0015 0.0121 -0.0058 0.0030 -0.0002 -0.0002 -0.0012 2 FE1 1s -0.0608 -0.0700 0.0361 0.0023 0.0212 -0.0109 0.0041 -0.0005 0.0001 -0.0020 3 FE1 1s -0.0425 -0.0981 0.0473 0.0076 0.0423 -0.0244 0.0077 -0.0006 -0.0021 -0.0061 4 FE1 1s -0.0029 0.0628 0.0021 0.0302 0.0692 0.1695 0.1185 0.0045 0.0075 0.0203 5 FE1 1s 0.0336 -0.1608 -0.1056 -0.1306 -0.2994 -0.3456 -0.2309 -0.0199 0.0095 0.0235 6 FE1 1s -0.0572 0.0030 -0.0039 -0.0016 0.0332 -0.0043 0.0646 -0.0028 -0.0040 0.0046 7 FE1 2px 0.0044 -0.0031 -0.0041 0.0061 -0.0004 0.0046 -0.0030 0.0004 -0.0025 0.0005 8 FE1 2px 0.0314 -0.0224 -0.0294 0.0430 -0.0030 0.0325 -0.0212 0.0029 -0.0180 0.0036 9 FE1 2px 0.0135 -0.0117 -0.0070 0.0275 0.0056 0.0318 -0.0284 0.0030 -0.0020 0.0016 10 FE1 2px -0.0255 0.0236 0.0314 -0.0032 0.0027 -0.0165 0.0009 -0.0137 0.0721 -0.0064 11 FE1 2px 0.0163 0.0513 0.0148 -0.1148 -0.0346 -0.1384 0.1323 -0.0032 -0.0559 -0.0019 12 FE1 2pz 0.0022 -0.0031 0.0021 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-0.0042 0.0148 0.0085 0.0023 0.0032 -0.1135 48 FE2 3d0 0.1221 -0.0037 -0.0430 -0.0244 -0.1402 -0.0849 -0.0484 -0.0018 0.0074 0.0011 49 FE2 3d1+ -0.0081 0.0048 0.0012 -0.0224 0.0142 0.0186 -0.0075 0.0377 -0.1850 0.3286 50 FE2 3d1+ 0.0040 0.0167 0.0256 -0.0279 0.0128 0.0137 -0.0084 0.0219 -0.1117 0.0783 51 FE2 3d1+ 0.0447 0.0436 0.1015 -0.1185 0.0180 -0.0420 0.0344 0.0210 -0.1578 -0.0104 52 FE2 3d2+ 0.0129 -0.0022 -0.0039 0.0447 -0.0241 -0.0145 0.0269 -0.0019 -0.0670 -0.7111 53 FE2 3d2+ 0.0161 0.0080 0.0167 0.0199 -0.0141 -0.0106 0.0192 0.0101 -0.0658 -0.1674 54 FE2 3d2+ -0.0064 0.0121 -0.0041 0.0727 0.0054 0.0831 -0.0649 0.0172 -0.0187 0.0190 55 FE2 4f0 0.0002 0.0014 0.0002 -0.0001 0.0001 0.0018 0.0014 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0001 0.0002 0.0003 -0.0003 57 FE2 4f2+ -0.0010 -0.0005 -0.0013 0.0020 -0.0009 -0.0006 0.0009 0.0002 -0.0006 0.0009 58 FE2 4f3+ 0.0000 -0.0014 0.0004 -0.0003 -0.0005 -0.0010 -0.0011 0.0001 -0.0002 -0.0002 59 H1 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0.0075 71 O1 3d0 -0.0042 -0.0012 -0.0016 0.0032 -0.0003 -0.0043 -0.0005 -0.0003 -0.0033 -0.0002 72 O1 3d1+ -0.0039 -0.0026 -0.0010 0.0030 0.0005 0.0015 -0.0007 0.0005 0.0028 0.0002 73 O1 3d2+ 0.0045 -0.0013 -0.0007 -0.0022 -0.0016 0.0025 0.0010 -0.0007 0.0012 0.0000 74 O23 1s -0.0597 0.0332 0.0114 0.0122 -0.0426 0.0086 -0.0236 0.0193 -0.0065 -0.0023 75 O23 1s 0.1010 -0.0169 -0.0009 -0.0106 0.1035 0.0232 -0.0433 -0.0276 -0.0330 -0.0005 76 O23 2px 0.0889 -0.0833 -0.1834 -0.5392 0.3594 0.1941 -0.2360 -0.0871 0.0303 -0.0702 77 O23 2px 0.0763 -0.0451 -0.1416 -0.4413 0.3028 0.1717 -0.2212 -0.0849 0.0080 -0.0647 78 O23 2px 0.0374 0.0492 0.1025 -0.0304 0.1101 0.1892 -0.2218 0.0250 -0.0735 0.0019 79 O23 2py 0.3216 -0.0218 0.0759 0.2773 -0.0496 -0.1580 0.0978 0.0123 0.0667 0.0661 80 O23 2py 0.2613 0.0161 0.0586 0.2273 -0.0504 -0.1390 0.0471 0.0184 0.0269 0.0643 81 O23 2py 0.0322 0.0341 -0.0169 0.0190 -0.0196 -0.0779 0.0384 -0.0058 -0.0071 0.0056 82 O23 2pz 0.2865 0.1881 -0.4033 0.1659 0.1913 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0.1776 0.2292 0.3094 0.2781 0.0009 0.0148 0.0608 0.0018 95 N12 2pz -0.0698 -0.2151 0.1394 0.1944 0.2479 0.2178 -0.0020 0.0037 0.0399 0.0038 96 N12 2pz -0.0729 -0.2605 0.1598 0.2317 0.3356 0.2300 0.0226 0.0113 0.0757 0.0069 97 N3 1s 0.0078 0.0226 -0.0110 0.0306 -0.0249 0.0420 -0.0767 0.0021 0.0101 -0.0019 98 N3 2px 0.0221 0.0590 -0.0281 0.0783 -0.0739 0.1188 -0.2027 0.0092 0.0245 -0.0046 99 N3 2px 0.0263 0.0211 -0.0087 0.1039 -0.0417 0.1263 -0.2234 0.0158 0.0506 -0.0038 100 N3 2pz -0.0423 -0.1131 0.0532 -0.1674 0.1277 -0.2279 0.4088 -0.0166 -0.0612 0.0092 101 N3 2pz -0.0399 -0.1399 0.0725 -0.2027 0.1697 -0.2894 0.5068 -0.0293 -0.1127 0.0103 102 N45 1s -0.0849 0.0277 -0.0648 0.0247 0.0022 0.0114 0.0246 -0.0094 0.0396 0.0031 103 N45 2px 0.2109 -0.0686 0.1559 -0.0581 -0.0101 -0.0290 -0.0609 0.0235 -0.0999 -0.0095 104 N45 2px 0.2235 -0.0024 0.2425 -0.1239 -0.0076 -0.0432 -0.0563 0.0351 -0.1612 -0.0054 105 N45 2py 0.3651 -0.1100 0.2867 -0.1093 -0.0135 -0.0479 -0.1108 0.0422 -0.1712 -0.0068 106 N45 2py 0.3075 -0.0792 0.2179 -0.0704 -0.0401 -0.0329 -0.1115 0.0384 -0.1465 -0.0038 107 N45 2pz -0.2971 0.0831 -0.2337 0.0846 0.0108 0.0359 0.0841 -0.0353 0.1408 0.0127 108 N45 2pz -0.3336 0.1536 -0.2742 0.1399 0.0099 0.0807 0.1438 -0.0371 0.1686 0.0076 109 N6 1s -0.0201 0.0476 0.0332 -0.0133 0.0113 0.0153 0.0030 0.0098 -0.0419 -0.0006 110 N6 2px -0.0969 0.2366 0.1713 -0.0640 0.0587 0.0785 0.0137 0.0496 -0.2064 -0.0008 111 N6 2px -0.0638 0.2311 0.2165 -0.0685 0.0767 0.0901 0.0061 0.0552 -0.2259 0.0031 112 N6 2pz -0.0656 0.1657 0.1270 -0.0442 0.0391 0.0522 0.0071 0.0361 -0.1464 -0.0008 113 N6 2pz -0.0711 0.2011 0.1255 -0.0615 0.0478 0.0614 0.0390 0.0384 -0.1654 0.0005 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8411 -0.9662 -0.2320 -0.1991 -0.1733 -0.1619 -0.1409 -0.1312 -0.1043 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0059 -0.0168 -0.0016 0.0001 0.0003 0.0013 -0.0232 2 FE1 1s -0.0057 -0.0031 -0.0008 0.0164 -0.0358 -0.0025 0.0039 0.0005 0.0044 -0.0515 3 FE1 1s -0.0021 -0.0114 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15 FE1 2pz 0.0070 -0.0447 -0.0011 0.0443 -0.1907 -0.0463 0.1959 0.0683 -0.1236 -0.3362 16 FE1 2pz -0.0163 -0.0143 -0.0137 0.6144 0.7943 0.2602 -1.1858 -0.2599 2.5240 1.3472 17 FE1 3d0 -0.0383 0.0566 0.0082 -0.0007 -0.0202 -0.0051 0.0231 0.0043 -0.0194 -0.0274 18 FE1 3d0 -0.0095 0.0320 0.0045 0.0135 -0.0032 -0.0044 0.0108 0.0019 0.0078 -0.0174 19 FE1 3d0 -0.0231 0.0178 -0.0095 0.1067 0.1430 0.0760 0.0578 -0.0219 -0.0285 0.1037 20 FE1 3d1+ -0.7102 -0.0251 -0.0079 -0.0004 0.0034 -0.0089 -0.0066 -0.0197 0.0059 0.0067 21 FE1 3d1+ -0.2310 -0.0100 -0.0048 -0.0002 0.0030 -0.0172 -0.0061 0.0031 0.0036 0.0024 22 FE1 3d1+ 0.0349 0.0051 -0.0522 0.0111 0.0217 -0.0448 0.1044 -0.3699 -0.0322 0.0892 23 FE1 3d2+ 0.1759 -0.0106 -0.0127 -0.0006 -0.0036 0.0153 0.0061 -0.0014 -0.0048 -0.0024 24 FE1 3d2+ 0.0547 -0.0042 0.0029 -0.0015 -0.0062 0.0054 0.0006 -0.0103 -0.0022 -0.0112 25 FE1 3d2+ -0.0648 0.0055 -0.0448 0.0050 0.0431 0.0903 0.0083 0.2027 0.0019 0.1370 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0001 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0110 0.0013 -0.0014 0.0164 -0.0129 -0.0001 -0.0104 0.0008 0.0148 -0.0309 31 FE2 1s 0.0209 0.0018 -0.0030 0.0406 -0.0286 -0.0008 -0.0194 0.0023 0.0336 -0.0731 32 FE2 1s 0.0129 0.0074 -0.0021 0.0223 -0.0289 0.0023 -0.0387 0.0001 0.0339 -0.0574 33 FE2 1s 0.0011 -0.0515 0.0142 -0.2554 0.1490 0.0047 0.1207 -0.0120 -0.2723 0.4278 34 FE2 1s -0.0498 -0.0058 -0.0619 1.5530 1.5767 0.5694 -1.1706 -0.3237 2.6484 2.7570 35 FE2 1s -0.0057 -0.0040 -0.0042 -0.5053 0.1927 0.0147 1.2180 0.0901 3.8961 0.4780 36 FE2 2px 0.0013 -0.0003 0.0021 -0.0002 -0.0007 0.0035 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0092 -0.0024 0.0157 -0.0014 -0.0050 0.0255 -0.0009 -0.0004 -0.0024 -0.0009 38 FE2 2px -0.0096 0.0007 -0.0110 -0.0021 -0.0012 -0.0037 -0.0051 0.0114 -0.0006 -0.0002 39 FE2 2px -0.0108 0.0094 -0.0371 0.0371 0.0172 0.1311 0.1003 -0.2168 0.0086 -0.0098 40 FE2 2px 0.0833 -0.0072 0.0785 -0.0140 0.0704 -1.7462 -0.0161 -1.3442 -0.0020 0.0208 41 FE2 2pz 0.0005 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz 0.0035 -0.0038 -0.0001 -0.0147 -0.0151 -0.0017 -0.0082 -0.0024 -0.0044 -0.0045 43 FE2 2pz 0.0012 0.0053 0.0006 0.0312 0.0007 -0.0019 0.0143 0.0008 0.0187 -0.0299 44 FE2 2pz 0.0005 -0.0481 -0.0048 -0.3503 -0.0983 0.0227 -0.2818 -0.0014 -0.1539 0.2696 45 FE2 2pz -0.0082 -0.0050 -0.0131 1.3615 1.3218 0.1427 0.8410 0.0226 1.8871 0.7264 46 FE2 3d0 0.0150 -0.7669 -0.0775 0.0193 0.0165 -0.0005 0.0182 -0.0002 0.0201 0.0056 47 FE2 3d0 0.0037 -0.2105 -0.0198 0.0006 -0.0031 0.0011 0.0131 -0.0025 0.0009 0.0041 48 FE2 3d0 0.0255 -0.0138 0.0298 -0.1446 -0.1003 -0.0784 0.0337 0.1120 -0.2212 -0.0992 49 FE2 3d1+ -0.1185 -0.2700 0.7839 0.0034 0.0029 -0.0177 0.0026 -0.0205 0.0047 -0.0003 50 FE2 3d1+ -0.0770 -0.0692 0.1508 -0.0004 -0.0017 0.0120 0.0010 -0.0054 -0.0005 -0.0025 51 FE2 3d1+ -0.0660 0.0138 -0.1251 -0.0176 0.0019 -0.2587 0.0372 -0.2445 -0.0383 -0.0060 52 FE2 3d2+ -0.0769 0.3661 0.4245 0.0001 -0.0017 0.0102 0.0002 -0.0052 -0.0017 0.0042 53 FE2 3d2+ -0.0466 0.0952 0.0746 -0.0030 -0.0051 0.0107 -0.0003 0.0068 -0.0036 -0.0050 54 FE2 3d2+ -0.0573 -0.0009 -0.0476 0.0286 0.0420 -0.1444 -0.0017 -0.1709 0.0362 0.0758 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0001 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0002 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0002 -0.0003 57 FE2 4f2+ -0.0006 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0005 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 0.0000 -0.0006 -0.0001 0.0000 -0.0004 59 H1 1s 0.0517 -0.0124 0.0279 -0.0071 0.0190 -0.0037 0.0183 0.0101 -0.0198 0.0349 60 H1 1s 0.0722 -0.0072 0.0445 0.0383 -0.0545 -0.0686 -0.0427 0.0000 0.0813 -0.1603 61 H23 1s -0.0498 -0.0135 -0.0303 -0.0143 0.0309 0.0040 0.0326 -0.0047 -0.0339 0.0695 62 H23 1s -0.0708 0.0001 -0.0451 0.0975 -0.0708 0.0371 -0.0085 -0.0019 0.1497 -0.3109 63 O1 1s 0.0619 -0.0061 0.0447 -0.0218 0.0454 -0.0315 0.0281 0.0258 -0.0257 0.0519 64 O1 1s -0.0722 0.0074 -0.0541 0.0742 -0.1472 0.1690 -0.0694 -0.1143 0.0924 -0.2032 65 O1 2px 0.1211 -0.0236 0.0719 0.0184 -0.0314 0.0497 -0.0068 -0.0441 0.0182 -0.0168 66 O1 2px 0.1054 -0.0248 0.0693 -0.0092 -0.0373 0.1014 -0.0333 -0.0815 0.0129 0.0052 67 O1 2px -0.0160 -0.0007 -0.0077 -0.1519 0.1864 0.3684 0.1586 -0.0580 -0.2797 0.5667 68 O1 2pz 0.1350 0.0398 0.1187 -0.0195 -0.0017 -0.0410 0.0308 -0.0454 -0.0066 0.0231 69 O1 2pz 0.0874 0.0372 0.0999 -0.0269 0.0057 -0.0559 0.0528 -0.0575 -0.0181 0.0481 70 O1 2pz 0.0155 0.0123 0.0514 0.2100 0.1541 -0.1611 -0.1118 -0.5110 0.2407 0.0287 71 O1 3d0 -0.0038 0.0007 -0.0022 -0.0007 0.0008 -0.0036 -0.0019 0.0019 0.0008 0.0003 72 O1 3d1+ -0.0022 0.0003 0.0021 0.0011 0.0011 0.0009 -0.0006 0.0013 0.0007 0.0001 73 O1 3d2+ 0.0038 -0.0010 0.0021 0.0012 -0.0024 0.0031 -0.0009 -0.0022 0.0006 -0.0010 74 O23 1s -0.0578 -0.0054 -0.0445 -0.0405 0.0749 0.0343 0.0586 -0.0180 -0.0448 0.1087 75 O23 1s 0.0674 0.0195 0.0545 0.1403 -0.2159 -0.1733 -0.2037 0.0904 0.1949 -0.3907 76 O23 2px 0.0267 0.0587 0.0257 -0.0142 0.0013 0.0855 0.0149 -0.0601 -0.0105 -0.0064 77 O23 2px 0.0146 0.0596 0.0191 0.0115 -0.0033 0.0473 0.0339 -0.0396 -0.0003 -0.0517 78 O23 2px -0.1221 0.0211 -0.0847 0.2410 -0.0634 0.6145 0.2149 -0.2600 0.2071 -0.2668 79 O23 2py 0.1168 -0.0068 0.0723 -0.0244 0.0440 0.0125 0.0315 -0.0075 -0.0270 0.0549 80 O23 2py 0.1069 -0.0003 0.0691 0.0281 0.0368 0.0735 0.1125 -0.0484 -0.0197 0.0113 81 O23 2py 0.0545 0.0015 0.0316 0.2607 -0.3449 -0.0170 -0.0401 0.0582 0.3473 -1.2639 82 O23 2pz -0.1041 0.0640 -0.1035 -0.0418 -0.0107 0.0310 0.0583 0.0470 -0.0241 0.0433 83 O23 2pz -0.0644 0.0543 -0.0874 -0.0614 -0.0051 0.0340 0.0831 0.0561 -0.0425 0.0860 84 O23 2pz -0.0656 0.0345 -0.1035 0.3130 0.2086 0.5341 -0.3082 0.3396 0.3727 0.0550 85 O23 3d2- -0.0030 -0.0012 -0.0021 0.0018 -0.0028 -0.0040 -0.0026 0.0024 0.0009 -0.0019 86 O23 3d1- -0.0015 -0.0012 0.0018 -0.0018 -0.0019 -0.0003 -0.0005 0.0002 -0.0003 0.0001 87 O23 3d0 0.0035 0.0003 0.0022 -0.0012 0.0002 0.0039 -0.0025 -0.0025 0.0011 0.0012 88 O23 3d1+ -0.0007 -0.0003 0.0008 -0.0012 -0.0011 0.0011 0.0003 0.0028 -0.0007 -0.0002 89 O23 3d2+ 0.0022 0.0001 0.0008 -0.0011 0.0020 -0.0005 0.0014 0.0005 -0.0008 0.0003 90 N12 1s 0.0053 -0.0030 -0.0018 0.0083 -0.0297 0.0022 0.0252 -0.0041 -0.0126 -0.0356 91 N12 2px -0.0215 0.0065 0.0043 -0.0100 0.0205 -0.0196 0.0034 0.0629 -0.0078 0.0277 92 N12 2px -0.0465 0.0056 0.0177 0.0042 -0.0107 -0.0023 0.0609 -0.0077 -0.0507 -0.0084 93 N12 2py -0.0315 0.0120 0.0053 -0.0159 0.0282 0.0002 0.0257 -0.0390 -0.0169 0.0689 94 N12 2py -0.0702 0.0132 -0.0084 0.0139 0.0143 0.0266 0.1577 -0.1361 -0.1038 0.1400 95 N12 2pz -0.0286 0.0103 0.0044 -0.0049 0.0407 0.0093 -0.0697 -0.0253 0.0752 0.0946 96 N12 2pz -0.0448 0.0127 0.0145 -0.0120 0.0093 0.0028 -0.0258 -0.0793 0.0710 0.0863 97 N3 1s -0.0072 -0.0008 0.0011 0.0042 -0.0119 -0.0083 0.0064 0.0096 -0.0031 -0.0159 98 N3 2px -0.0156 -0.0010 0.0026 0.0068 0.0026 -0.0067 -0.0361 -0.0001 0.0326 0.0147 99 N3 2px -0.0490 -0.0005 0.0031 -0.0074 0.0296 0.0180 -0.0854 -0.1528 0.0933 0.0686 100 N3 2pz 0.0504 0.0044 -0.0049 -0.0102 0.0178 0.0142 0.0045 0.0078 0.0060 0.0508 101 N3 2pz 0.0843 0.0066 -0.0150 -0.0238 0.0014 0.0092 0.0476 0.0765 -0.0302 0.0570 102 N45 1s 0.0280 0.0011 0.0210 0.0444 -0.0022 0.0143 0.0081 0.0053 0.0245 -0.0401 103 N45 2px -0.0693 0.0020 -0.0600 -0.0142 0.0331 -0.0975 0.0208 -0.0337 -0.0077 0.0304 104 N45 2px -0.0957 0.0010 -0.1078 0.0332 0.0649 -0.0989 0.1159 -0.0281 0.0071 -0.0146 105 N45 2py -0.1225 -0.0039 -0.1021 -0.0276 0.0369 0.0473 0.0362 0.0440 -0.0406 0.0995 106 N45 2py -0.1118 -0.0040 -0.1047 0.0707 0.1003 0.1372 0.1654 0.1442 -0.0300 0.1671 107 N45 2pz 0.1002 0.0074 0.0853 0.0939 0.0409 -0.0023 0.0761 0.0178 0.1058 -0.0575 108 N45 2pz 0.1159 -0.0035 0.1271 0.0333 -0.0562 -0.0434 -0.0237 0.0721 0.1646 -0.2294 109 N6 1s -0.0297 0.0038 -0.0215 0.0231 0.0022 -0.0151 0.0039 0.0003 0.0144 -0.0195 110 N6 2px -0.1477 0.0161 -0.1186 0.0141 -0.0219 -0.0071 -0.0253 0.0184 0.0192 -0.0469 111 N6 2px -0.1654 0.0217 -0.1644 -0.0242 -0.0551 0.1066 -0.1020 0.0566 0.0268 -0.0533 112 N6 2pz -0.1051 0.0163 -0.0842 0.0501 0.0250 0.0036 0.0495 0.0003 0.0572 -0.0371 113 N6 2pz -0.1085 0.0139 -0.1135 0.0323 -0.0036 0.0400 0.0519 0.0112 0.0859 -0.1106 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0772 -0.0558 -0.0409 -0.0315 -0.0234 -0.0176 -0.0022 0.0101 0.0149 0.0394 1 FE1 1s 0.0016 -0.0021 -0.0004 -0.0013 0.0056 -0.0074 0.0031 0.0180 0.0136 0.0021 2 FE1 1s 0.0032 -0.0045 0.0014 0.0002 0.0113 -0.0158 0.0028 0.0390 0.0082 0.0110 3 FE1 1s 0.0051 -0.0055 -0.0100 -0.0162 0.0162 -0.0175 0.0211 0.0460 0.1159 -0.0197 4 FE1 1s -0.1194 0.0051 0.3277 0.2246 0.4169 -0.1278 0.4063 0.4289 -2.2289 0.3366 5 FE1 1s -0.3483 0.8035 3.7169 0.2776 -3.1567 0.1791 -0.1962 -4.9037 -0.1705 -2.7374 6 FE1 1s 0.0964 0.4975 1.7907 0.4635 -0.7332 0.1665 -0.4984 -1.7902 -0.6207 -0.6285 7 FE1 2px 0.0023 0.0004 0.0007 -0.0010 -0.0008 0.0024 -0.0016 0.0005 -0.0001 -0.0015 8 FE1 2px 0.0164 0.0028 0.0053 -0.0075 -0.0055 0.0176 -0.0115 0.0040 -0.0011 -0.0108 9 FE1 2px 0.0191 -0.0012 0.0054 -0.0165 0.0039 0.0053 0.0027 -0.0124 -0.0062 0.0043 10 FE1 2px -0.5031 -0.1739 -0.0685 0.3859 -0.0237 0.1721 -0.0807 0.0398 0.0216 -0.0112 11 FE1 2px 0.1381 1.1785 -0.0980 0.1749 -0.3993 0.5484 -0.4516 1.1267 0.1685 -0.9337 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0004 -0.0011 -0.0029 0.0037 0.0078 -0.0048 -0.0009 13 FE1 2pz -0.0049 -0.0054 -0.0005 -0.0031 -0.0075 -0.0209 0.0266 0.0564 -0.0348 -0.0068 14 FE1 2pz -0.0084 -0.0034 0.0044 0.0006 -0.0446 -0.0163 0.0171 -0.0139 0.0096 -0.0143 15 FE1 2pz 0.0839 -0.0051 -0.2801 -0.1659 0.3649 0.2366 -0.6048 0.3960 0.5728 0.2574 16 FE1 2pz -0.1201 -0.4681 -1.1746 -0.2410 1.3490 -0.3682 1.1802 3.5564 0.1519 1.5142 17 FE1 3d0 0.0035 0.0014 0.0067 0.0026 0.0344 -0.0107 0.0695 0.0445 0.0754 0.0218 18 FE1 3d0 0.0024 0.0033 0.0226 0.0058 0.0238 -0.0101 0.0870 0.0122 -0.0028 -0.0229 19 FE1 3d0 0.0292 -0.0196 -0.3836 0.1337 -0.5090 -0.0297 -0.4014 -0.9835 0.1873 0.1056 20 FE1 3d1+ -0.0171 -0.0262 0.0049 0.0094 -0.0115 0.0658 -0.0056 -0.0088 -0.0057 0.0048 21 FE1 3d1+ 0.0137 0.0023 0.0025 -0.0014 -0.0184 0.0442 -0.0047 0.0037 0.0034 0.0026 22 FE1 3d1+ 0.1475 -0.0216 -0.0203 0.0771 0.2678 -0.1977 0.2119 -0.2918 -0.1881 0.2138 23 FE1 3d2+ 0.0126 0.0165 -0.0018 -0.0057 -0.0173 0.0388 0.0074 0.0261 0.0100 -0.0114 24 FE1 3d2+ -0.0182 -0.0229 0.0062 -0.0128 -0.0251 0.0297 -0.0103 0.0289 0.0219 -0.0144 25 FE1 3d2+ 0.3404 0.5192 -0.1348 0.3875 0.2404 -0.0619 0.2184 -0.1797 -0.2647 0.1703 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0009 0.0009 -0.0021 -0.0006 0.0005 0.0008 27 FE1 4f1+ -0.0004 -0.0006 0.0001 -0.0002 0.0003 -0.0004 -0.0003 0.0002 -0.0002 -0.0009 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0004 0.0003 -0.0015 0.0002 -0.0008 0.0003 0.0007 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0008 -0.0002 -0.0013 0.0002 30 FE2 1s -0.0010 -0.0019 0.0041 0.0037 -0.0330 -0.0007 -0.0394 0.0160 0.0363 0.0973 31 FE2 1s -0.0007 -0.0056 0.0028 0.0061 -0.0761 -0.0022 -0.0769 0.0324 0.0635 0.1988 32 FE2 1s -0.0091 0.0004 0.0359 0.0187 -0.0752 -0.0002 -0.1431 0.0533 0.1629 0.3234 33 FE2 1s -0.0320 -0.0512 -0.1778 -0.0275 -0.2983 -0.2842 1.5598 -0.3321 -2.1566 -2.4411 34 FE2 1s -0.0919 -0.7738 -3.3579 -0.3412 2.3117 -0.3672 -0.4817 5.3571 3.1705 4.3272 35 FE2 1s 0.1824 -0.4943 -1.9755 -0.4652 1.1580 0.0255 0.4124 1.5139 0.2730 0.3424 36 FE2 2px 0.0017 0.0001 0.0006 -0.0039 -0.0029 0.0037 -0.0019 0.0039 0.0023 -0.0048 37 FE2 2px 0.0127 0.0009 0.0048 -0.0284 -0.0215 0.0274 -0.0142 0.0284 0.0169 -0.0353 38 FE2 2px 0.0064 0.0058 -0.0020 0.0057 -0.0165 0.0229 -0.0101 0.0215 0.0075 -0.0229 39 FE2 2px -0.3256 -0.3421 0.0415 -0.0563 0.3219 -0.3943 0.2404 -0.5074 -0.1642 0.5226 40 FE2 2px 1.0511 -0.3240 0.3859 -1.5350 -0.3745 -0.4615 -0.2945 0.1081 0.3301 -0.2381 41 FE2 2pz 0.0013 0.0005 -0.0014 -0.0011 0.0104 0.0028 -0.0006 -0.0024 0.0028 -0.0046 42 FE2 2pz 0.0097 0.0037 -0.0105 -0.0083 0.0763 0.0203 -0.0043 -0.0176 0.0207 -0.0341 43 FE2 2pz 0.0080 0.0019 -0.0021 0.0015 0.0128 0.0058 0.0140 -0.0458 -0.0230 -0.0267 44 FE2 2pz -0.1739 -0.0749 0.0626 -0.0047 -0.6352 -0.2241 -0.1235 1.1595 0.0427 0.8664 45 FE2 2pz 0.2819 -0.5000 -2.7722 -0.6587 2.4716 0.3512 -0.6997 2.1396 0.9877 1.0280 46 FE2 3d0 -0.0055 0.0149 0.0713 0.0205 0.0096 -0.0023 0.0243 -0.0233 0.0250 -0.0022 47 FE2 3d0 0.0028 0.0073 0.0373 0.0185 0.0620 -0.0050 0.0502 0.0050 -0.0472 -0.0189 48 FE2 3d0 -0.0661 -0.1315 -0.4083 -0.4889 -0.6086 0.1916 -1.1862 1.0559 0.7251 0.5517 49 FE2 3d1+ -0.0011 0.0466 -0.0067 0.0098 0.0021 -0.0098 0.0057 -0.0058 -0.0053 0.0150 50 FE2 3d1+ -0.0326 0.0052 -0.0091 0.0099 -0.0024 0.0050 -0.0002 0.0013 0.0029 -0.0138 51 FE2 3d1+ 0.0264 -0.2779 0.1385 -0.2620 0.0755 -0.0620 -0.1114 0.0680 0.0844 -0.1254 52 FE2 3d2+ 0.0458 -0.0306 0.0099 -0.0122 -0.0001 -0.0073 -0.0072 0.0039 -0.0020 -0.0027 53 FE2 3d2+ -0.0142 -0.0285 0.0108 -0.0047 0.0001 0.0088 -0.0123 0.0119 0.0094 -0.0084 54 FE2 3d2+ 0.3889 0.2848 -0.1154 0.0685 -0.0379 -0.2103 0.1672 -0.2171 -0.0490 0.1904 55 FE2 4f0 -0.0008 0.0006 0.0019 0.0010 0.0003 -0.0004 0.0013 0.0001 -0.0014 -0.0008 56 FE2 4f1+ -0.0013 0.0006 0.0004 -0.0020 -0.0008 0.0008 0.0001 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0011 -0.0012 0.0009 -0.0015 -0.0006 0.0005 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0014 0.0002 0.0000 -0.0001 0.0001 -0.0001 -0.0010 0.0005 59 H1 1s -0.0302 -0.0509 -0.0093 -0.0032 -0.0163 0.0165 0.0244 0.0022 -0.0799 -0.0174 60 H1 1s 0.2864 0.2798 0.0319 -0.1349 -0.1199 -0.0964 0.0789 0.1461 -0.2612 -0.2332 61 H23 1s 0.0114 0.0368 -0.0318 -0.0059 -0.0517 -0.0458 0.0041 0.0352 -0.1230 -0.0634 62 H23 1s -0.2292 -0.2906 0.0687 0.1370 0.0895 0.0586 0.3208 -0.0138 -0.5239 -0.3772 63 O1 1s -0.0437 -0.0396 -0.0004 0.0269 0.0047 -0.0100 0.0519 -0.0233 -0.0384 -0.0091 64 O1 1s 0.0403 0.0354 0.0227 -0.0433 -0.0204 0.0445 -0.1336 0.0817 0.1239 0.0405 65 O1 2px 0.0796 0.1218 0.0150 0.0039 0.0433 -0.0515 0.0100 -0.0087 0.0716 -0.0613 66 O1 2px 0.0349 0.1349 0.0129 0.0214 0.0373 -0.0867 -0.0429 -0.0279 0.2041 -0.0441 67 O1 2px -1.5232 -1.6542 -0.1094 0.5819 -0.1302 0.3346 0.3793 -0.3529 -0.8206 0.8226 68 O1 2pz -0.0162 0.0176 0.0444 0.0774 0.0784 0.0328 -0.0169 0.0410 -0.0528 -0.0519 69 O1 2pz -0.0122 0.0189 0.0722 0.0978 0.1972 0.0452 -0.0111 0.0628 -0.1086 -0.0486 70 O1 2pz 0.2429 -0.3655 -0.3581 -0.5504 -0.6296 -0.7294 0.5009 -1.1045 0.4082 0.1934 71 O1 3d0 -0.0020 0.0013 -0.0002 0.0023 0.0016 -0.0029 0.0010 -0.0034 0.0012 0.0026 72 O1 3d1+ 0.0000 -0.0012 -0.0010 -0.0009 -0.0029 -0.0025 0.0045 -0.0063 -0.0012 -0.0061 73 O1 3d2+ 0.0016 0.0017 -0.0011 -0.0033 -0.0023 -0.0007 -0.0001 0.0027 -0.0088 -0.0060 74 O23 1s 0.0203 0.0407 0.0084 -0.0255 -0.0412 -0.0143 0.0382 0.0301 -0.0452 -0.1075 75 O23 1s 0.0329 -0.0296 0.0268 0.0698 0.1147 0.0324 -0.0683 -0.0782 0.0870 0.4227 76 O23 2px -0.0826 0.0358 -0.0187 -0.0977 -0.0981 -0.0561 -0.1200 0.0996 -0.0056 -0.0521 77 O23 2px -0.1114 0.0416 -0.0138 -0.1404 -0.1306 -0.0955 -0.1578 0.1799 -0.0697 -0.1520 78 O23 2px -0.1011 -0.3104 -0.2457 1.5002 1.5726 0.3719 1.3497 -1.8047 -0.3142 1.1518 79 O23 2py 0.1106 0.0858 -0.0619 0.0396 -0.0764 -0.0694 -0.0365 0.0387 -0.1013 0.1163 80 O23 2py 0.0937 0.0965 -0.0675 0.0881 0.0058 -0.1101 0.0323 0.0414 -0.3057 0.1250 81 O23 2py -1.1899 -1.4756 0.4468 -0.1236 0.9846 0.7930 -0.0740 -0.4513 1.2438 -0.7119 82 O23 2pz 0.0121 0.0098 0.1224 -0.0654 0.1529 -0.0220 0.0089 0.0298 -0.0730 -0.0583 83 O23 2pz 0.0115 0.0290 0.1807 -0.0855 0.3248 0.0031 -0.0011 0.0790 -0.1358 -0.0564 84 O23 2pz -0.1310 0.1991 -1.1120 1.1862 -1.1099 0.0422 0.5786 -0.8562 0.4464 -0.7362 85 O23 3d2- -0.0029 -0.0045 -0.0026 0.0022 -0.0008 -0.0017 0.0022 0.0000 -0.0148 -0.0051 86 O23 3d1- 0.0015 -0.0031 0.0031 0.0004 0.0059 -0.0018 -0.0088 0.0054 0.0005 0.0148 87 O23 3d0 0.0019 -0.0005 0.0022 -0.0016 -0.0007 0.0045 -0.0008 -0.0009 0.0037 -0.0010 88 O23 3d1+ -0.0030 0.0047 0.0007 -0.0033 0.0021 0.0059 -0.0009 0.0037 0.0014 0.0103 89 O23 3d2+ -0.0028 -0.0017 0.0016 -0.0009 0.0007 -0.0019 -0.0023 0.0004 0.0098 0.0028 90 N12 1s 0.0052 -0.0035 0.0040 0.0033 0.0147 -0.0012 -0.0019 0.0602 -0.0416 0.0111 91 N12 2px -0.0502 -0.0148 -0.0135 -0.0442 0.0367 -0.2326 0.0383 -0.1440 0.0465 0.0897 92 N12 2px -0.2837 -0.2233 -0.0769 -0.1376 0.0358 -0.6378 -0.0201 -0.4160 0.2193 0.3310 93 N12 2py 0.0179 -0.0001 -0.0277 0.0413 -0.0663 0.1604 0.1070 -0.0517 0.0685 0.0288 94 N12 2py 0.1440 0.1047 -0.2186 0.2277 -0.1309 0.4692 0.2886 -0.2305 0.1455 0.2693 95 N12 2pz -0.0307 -0.0168 0.0420 -0.0118 0.0149 -0.0260 -0.2288 -0.1872 -0.0726 -0.0985 96 N12 2pz -0.0787 -0.0493 0.1438 -0.0465 0.0898 -0.0542 -0.6081 -0.4974 -0.1625 -0.4408 97 N3 1s -0.0003 0.0010 0.0018 -0.0016 0.0113 -0.0083 0.0036 0.0211 -0.0230 0.0146 98 N3 2px 0.0125 0.0145 0.0138 0.0155 0.0059 0.0855 -0.0366 -0.0936 -0.0476 0.0934 99 N3 2px -0.0077 0.0221 0.0799 0.0941 0.0721 0.2237 0.0035 -0.3094 -0.1736 0.2992 100 N3 2pz 0.0155 0.0332 0.0005 0.0041 -0.0356 0.0707 -0.0606 -0.0856 0.0071 -0.0254 101 N3 2pz 0.0729 0.1143 0.0262 0.0131 -0.0226 0.1956 -0.1124 -0.2184 0.0109 -0.0887 102 N45 1s 0.0003 -0.0132 -0.0028 -0.0024 -0.0751 -0.0053 -0.0088 0.0040 -0.0136 0.0222 103 N45 2px -0.1857 0.1573 -0.0294 0.2426 0.0600 -0.0456 -0.0231 0.0267 0.0341 -0.0950 104 N45 2px -0.6989 0.3421 -0.0814 0.6840 0.1521 -0.1079 -0.1653 0.0740 0.1262 -0.3502 105 N45 2py 0.1150 -0.1221 0.1138 0.0470 0.0753 -0.0107 0.0179 0.0115 0.0194 -0.1213 106 N45 2py 0.4540 -0.2943 0.2573 0.0513 0.0911 -0.0657 0.0216 -0.0897 0.0063 -0.3503 107 N45 2pz 0.0657 -0.0573 0.2415 0.1521 -0.2109 -0.0859 -0.0466 0.0381 0.0761 0.0520 108 N45 2pz 0.1116 -0.2216 0.6093 0.3857 -1.3800 -0.2747 -0.6014 0.5408 0.6508 0.3251 109 N6 1s -0.0025 0.0045 -0.0039 0.0100 -0.0273 -0.0118 0.0050 -0.0110 -0.0211 0.0309 110 N6 2px 0.0176 -0.0558 -0.0708 0.1595 -0.0341 -0.0483 -0.0461 0.0014 0.0030 0.0554 111 N6 2px 0.0499 -0.1432 -0.1989 0.5397 0.0014 -0.2475 -0.0181 -0.0704 -0.0492 0.3598 112 N6 2pz -0.1069 0.0965 0.1241 -0.0767 -0.0763 0.0333 0.0554 -0.0303 -0.0124 0.0855 113 N6 2pz -0.3271 0.2517 0.3358 -0.3148 -0.4450 0.0685 0.0455 0.0003 0.0405 0.5048 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0511 0.0776 0.0906 0.1168 0.1268 0.1595 0.1640 0.1992 0.2076 0.2172 1 FE1 1s -0.0318 -0.0014 -0.0588 -0.0036 0.0841 -0.0241 0.0326 -0.0039 0.0107 -0.0090 2 FE1 1s -0.0612 -0.0031 -0.1130 0.0025 0.1656 -0.0242 0.0468 0.0065 0.0153 -0.0150 3 FE1 1s -0.1077 -0.0063 -0.2092 -0.0571 0.2783 -0.1877 0.1906 -0.0724 0.0604 -0.0419 4 FE1 1s 0.8630 0.5210 1.7170 1.3464 -0.3316 2.6475 -2.2445 0.1695 -0.2162 0.1313 5 FE1 1s -1.4241 3.9531 5.9322 5.0891 6.1902 -4.6919 4.9488 4.3374 2.6192 -2.0118 6 FE1 1s -0.1318 0.4594 0.5946 0.5303 0.3719 -0.3345 0.4117 0.3397 0.0167 -0.0823 7 FE1 2px 0.0022 0.0045 -0.0026 0.0025 0.0011 -0.0105 -0.0116 -0.0034 -0.0065 -0.0006 8 FE1 2px 0.0157 0.0325 -0.0186 0.0184 0.0081 -0.0763 -0.0845 -0.0248 -0.0472 -0.0046 9 FE1 2px 0.0163 0.0323 -0.0286 0.0264 -0.0004 -0.0581 -0.0655 -0.0177 -0.0515 -0.0205 10 FE1 2px -0.2470 -0.8098 0.6122 -0.3796 0.1334 0.7441 0.8876 0.1748 0.8445 0.3396 11 FE1 2px -0.5170 0.3272 0.7470 -0.6407 0.3481 -0.5716 -0.7310 0.1562 -0.0602 -0.5535 12 FE1 2pz -0.0007 -0.0002 -0.0027 -0.0022 0.0000 -0.0100 0.0104 0.0007 -0.0011 0.0003 13 FE1 2pz -0.0053 -0.0016 -0.0194 -0.0162 -0.0001 -0.0728 0.0757 0.0049 -0.0080 0.0021 14 FE1 2pz -0.0216 0.0148 0.0036 0.0109 0.0284 -0.0737 0.0760 0.0418 -0.0192 0.0001 15 FE1 2pz 0.2471 -0.6024 -0.2042 -0.8440 -1.7763 0.6670 -1.0170 -0.7737 0.4257 0.1398 16 FE1 2pz 0.6393 -1.3241 -1.7821 -1.5232 -1.3745 1.0958 -1.2347 -1.3314 -0.4185 0.4034 17 FE1 3d0 -0.0093 0.0176 0.0219 0.0265 0.0499 0.0387 -0.0243 -0.0856 0.0383 -0.0154 18 FE1 3d0 0.0113 0.0456 0.0719 0.0516 0.0479 0.0311 -0.0169 -0.1218 0.0444 -0.0164 19 FE1 3d0 -0.4151 -0.1217 -0.9035 -0.0243 0.4260 -0.2469 0.4370 3.0743 -1.6443 0.3151 20 FE1 3d1+ 0.0208 0.0008 -0.0003 -0.0063 0.0030 -0.0438 -0.0355 -0.0056 -0.0039 -0.0367 21 FE1 3d1+ 0.0222 0.0098 0.0030 -0.0285 0.0044 0.0115 0.0284 0.0031 0.0449 -0.0294 22 FE1 3d1+ -0.2834 -0.1011 -0.0188 0.1115 -0.0931 0.1799 0.0194 -0.0037 -0.1864 -0.2757 23 FE1 3d2+ 0.0092 0.0171 -0.0007 0.0007 -0.0016 0.0151 0.0266 0.0101 0.0471 -0.0016 24 FE1 3d2+ 0.0280 0.0119 -0.0022 0.0180 0.0028 -0.0241 0.0014 0.0051 0.0412 0.0456 25 FE1 3d2+ -0.5565 -0.1701 0.0731 -0.1289 -0.0485 0.0025 -0.3515 0.0463 -0.6625 -0.0968 26 FE1 4f0 -0.0012 0.0010 -0.0002 0.0011 0.0017 0.0010 0.0003 0.0018 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0000 0.0005 -0.0012 0.0001 -0.0003 -0.0003 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0006 0.0002 -0.0003 0.0002 0.0005 0.0008 0.0006 0.0013 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0015 0.0015 -0.0015 -0.0009 0.0006 -0.0002 30 FE2 1s -0.0235 0.0220 0.0221 0.0292 0.0069 0.0141 -0.0071 -0.0175 -0.0111 0.0026 31 FE2 1s -0.0498 0.0437 0.0461 0.0660 0.0243 0.0423 -0.0286 -0.0430 -0.0146 0.0052 32 FE2 1s -0.0711 0.0792 0.0717 0.0711 -0.0234 -0.0152 0.0426 -0.0285 -0.0770 0.0110 33 FE2 1s 0.5456 -0.4180 -0.3858 0.0200 1.1418 1.5585 -1.6497 -1.0557 1.4108 -0.2627 34 FE2 1s 0.2671 -3.9437 -6.8643 -5.5225 -5.7287 3.1429 -3.5274 -3.7262 -2.9708 2.0307 35 FE2 1s 0.3508 -0.4704 -0.4310 -0.5951 -0.6908 0.2057 -0.2851 -0.5422 -0.0734 0.1041 36 FE2 2px 0.0014 -0.0099 -0.0018 0.0157 -0.0017 -0.0011 0.0006 -0.0028 -0.0035 -0.0024 37 FE2 2px 0.0107 -0.0729 -0.0133 0.1157 -0.0129 -0.0085 0.0042 -0.0210 -0.0256 -0.0180 38 FE2 2px -0.0101 -0.0543 -0.0106 0.0696 -0.0169 -0.0093 -0.0051 -0.0103 -0.0151 -0.0402 39 FE2 2px 0.2603 1.2554 -0.0559 -1.2863 0.2112 0.1637 -0.0103 0.1643 0.2257 0.7432 40 FE2 2px 1.0118 0.0810 -0.3873 0.5241 -0.0749 0.6307 0.7302 -0.0349 -0.0726 -0.1031 41 FE2 2pz -0.0002 -0.0006 -0.0015 0.0035 0.0101 0.0080 -0.0074 0.0040 0.0046 -0.0029 42 FE2 2pz -0.0014 -0.0044 -0.0114 0.0255 0.0746 0.0590 -0.0547 0.0296 0.0340 -0.0216 43 FE2 2pz -0.0044 0.0321 0.0370 0.0560 0.0701 0.0291 -0.0149 0.0221 0.0044 -0.0124 44 FE2 2pz 0.1286 -0.5001 -0.4551 -0.8719 -1.3156 0.1653 -0.4346 -1.6371 0.3873 0.2297 45 FE2 2pz 0.4279 -1.3190 -1.8547 -1.7623 -1.9159 0.8591 -1.0401 -1.1681 -0.6170 0.4967 46 FE2 3d0 -0.0084 0.0228 0.0083 0.0201 0.0470 0.0168 0.0009 -0.0476 -0.0124 -0.0001 47 FE2 3d0 0.0225 0.0259 0.0219 0.0210 0.0122 0.0427 -0.0230 -0.0546 -0.0025 -0.0025 48 FE2 3d0 -0.0485 -1.0485 -0.5103 -0.9776 -1.2983 -0.4664 -0.3173 0.4352 1.2069 -0.1130 49 FE2 3d1+ -0.0151 0.0120 0.0177 -0.0395 0.0175 0.0069 -0.0086 -0.0113 -0.0458 0.0317 50 FE2 3d1+ 0.0007 -0.0341 -0.0181 0.0378 -0.0061 0.0036 -0.0072 -0.0145 -0.0566 0.0111 51 FE2 3d1+ 0.3625 0.2015 0.0962 0.1876 0.0452 -0.3418 -0.0080 0.3261 1.4146 0.3429 52 FE2 3d2+ 0.0022 0.0207 0.0129 -0.0112 0.0019 -0.0307 -0.0160 0.0153 0.0862 -0.0238 53 FE2 3d2+ 0.0206 0.0093 -0.0054 0.0314 -0.0083 -0.0399 -0.0227 0.0144 0.0678 0.0310 54 FE2 3d2+ -0.1349 -0.3496 -0.2291 -0.0831 0.0191 0.9193 0.5807 -0.3895 -2.0174 0.4472 55 FE2 4f0 0.0007 0.0005 0.0009 0.0011 -0.0003 -0.0004 0.0009 0.0008 -0.0011 0.0004 56 FE2 4f1+ -0.0001 0.0002 -0.0009 0.0014 -0.0010 0.0000 0.0001 -0.0002 0.0001 -0.0037 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0011 -0.0008 0.0001 -0.0003 -0.0003 -0.0012 -0.0026 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0017 0.0018 0.0016 -0.0016 -0.0003 0.0011 -0.0005 59 H1 1s -0.0040 0.0014 -0.0030 -0.0278 -0.0913 -0.0277 0.0432 0.0391 -0.0062 -0.1562 60 H1 1s 0.0825 0.0036 0.0530 -0.3100 -0.8717 -0.2398 0.6414 0.2270 -0.2852 -2.1677 61 H23 1s 0.0707 -0.0293 0.0305 -0.0403 -0.1057 -0.0848 0.0426 0.0576 -0.0450 0.1795 62 H23 1s 0.4748 -0.1341 0.3414 -0.2853 -0.8881 -1.1068 0.5505 0.2195 -0.2762 2.2576 63 O1 1s 0.0107 0.0017 0.0243 -0.0483 -0.0769 -0.0119 0.0621 -0.0076 0.0152 -0.0204 64 O1 1s 0.0040 -0.0666 -0.1616 0.4955 0.4163 0.0655 -0.6298 -0.0608 -0.0095 0.1813 65 O1 2px 0.0547 0.0078 0.0461 -0.0381 0.0063 -0.0133 -0.0060 -0.0131 0.0525 0.2260 66 O1 2px 0.0868 -0.0163 0.0529 -0.1173 0.0948 -0.0288 -0.0088 0.0648 0.1954 0.7247 67 O1 2px -0.3043 -0.2138 -0.4304 0.5459 0.7033 0.3706 -1.0386 0.1242 0.7012 1.8040 68 O1 2pz -0.0528 -0.0116 0.0397 -0.0742 0.0861 -0.0825 -0.0099 0.0304 -0.0260 0.0005 69 O1 2pz -0.0945 -0.0106 0.1825 -0.1302 0.1846 -0.1892 -0.0263 0.0855 -0.0675 0.0199 70 O1 2pz 0.9461 1.0176 -2.9557 -0.4284 -0.8002 1.4291 0.0734 -0.3916 -1.7622 0.8441 71 O1 3d0 -0.0003 -0.0007 0.0011 -0.0019 0.0076 0.0148 -0.0049 -0.0026 -0.0064 0.0065 72 O1 3d1+ 0.0017 0.0072 -0.0138 -0.0051 0.0034 -0.0035 -0.0004 -0.0017 -0.0001 -0.0005 73 O1 3d2+ 0.0025 -0.0012 -0.0001 -0.0025 -0.0084 0.0010 -0.0019 0.0070 -0.0048 -0.0151 74 O23 1s 0.0707 -0.0044 0.0612 -0.0103 -0.1137 -0.0974 0.0343 -0.0616 -0.0495 0.0394 75 O23 1s -0.2740 0.0567 -0.1536 -0.0718 0.7275 1.0063 -0.3457 0.2688 0.3233 -0.3150 76 O23 2px 0.0711 0.0010 0.0311 -0.0111 0.1083 0.0311 -0.0343 -0.0201 -0.1848 0.0614 77 O23 2px 0.1988 0.0228 0.1529 -0.0840 0.1953 0.1267 -0.0219 -0.1058 -0.4461 0.1915 78 O23 2px -1.5067 -0.7162 -0.5991 0.7177 -1.3208 -0.8274 0.4386 -0.6911 -1.4855 1.5015 79 O23 2py -0.0242 0.0201 -0.0223 0.0153 0.0672 -0.0126 0.0112 0.0738 0.1594 0.1971 80 O23 2py 0.0647 0.1129 0.1051 0.0518 0.0923 -0.0802 0.0440 0.0367 0.4860 0.6551 81 O23 2py 0.8050 0.5011 0.6993 -0.6226 -0.8000 -1.6966 1.0771 -0.3450 0.8116 1.3240 82 O23 2pz 0.0647 0.0152 -0.1138 0.0748 0.0633 -0.0182 0.1437 0.0793 0.0046 -0.0208 83 O23 2pz 0.1659 0.1193 -0.1233 0.2217 0.0783 -0.0222 0.3083 0.2142 -0.0164 -0.0542 84 O23 2pz -1.6772 -2.4096 -1.5170 -1.8638 -0.2394 0.5448 -1.6728 -0.3101 -1.2857 0.4906 85 O23 3d2- 0.0078 -0.0033 0.0025 -0.0111 -0.0103 0.0026 0.0015 0.0177 0.0119 0.0155 86 O23 3d1- 0.0051 0.0134 0.0089 0.0018 -0.0111 -0.0009 -0.0115 0.0035 -0.0001 -0.0018 87 O23 3d0 0.0000 0.0015 -0.0005 0.0101 0.0108 0.0107 -0.0182 -0.0039 0.0144 -0.0102 88 O23 3d1+ 0.0055 0.0008 0.0033 0.0081 -0.0074 0.0101 0.0059 0.0017 -0.0062 0.0019 89 O23 3d2+ 0.0000 0.0074 0.0043 -0.0093 0.0094 0.0054 0.0089 -0.0016 0.0174 -0.0096 90 N12 1s 0.0002 -0.0082 -0.0548 -0.0219 0.0339 -0.0511 -0.0203 -0.0267 -0.0194 0.0021 91 N12 2px 0.1274 -0.1983 0.1077 0.0470 0.0000 -0.0643 -0.0668 0.0285 0.0123 -0.0458 92 N12 2px 0.5107 -0.8950 0.4147 0.1427 -0.0822 -0.1285 -0.2877 0.4839 0.2430 -0.1694 93 N12 2py 0.0976 0.0604 0.0650 -0.0100 -0.0624 0.0744 -0.0365 0.0805 -0.0594 0.0428 94 N12 2py 0.1738 0.0599 0.1386 -0.1869 -0.4904 0.9337 -0.1281 1.0301 -0.4465 0.1548 95 N12 2pz -0.1112 0.0548 0.0022 0.0412 -0.1268 0.0493 -0.0084 -0.1640 0.0196 0.0751 96 N12 2pz -0.2856 0.1680 0.1855 0.0611 -0.8298 0.7921 -0.0643 -1.6197 0.7451 0.2490 97 N3 1s -0.0048 -0.0171 -0.0282 -0.0059 0.0074 0.0294 0.0511 -0.0047 0.0148 0.0029 98 N3 2px 0.1465 -0.0845 -0.0351 -0.0423 0.0716 -0.0484 0.0166 -0.0540 0.0171 -0.0131 99 N3 2px 0.4458 -0.3846 0.0134 -0.2111 0.4539 -0.1000 0.5215 -0.5861 0.4191 -0.1762 100 N3 2pz 0.0781 -0.0046 0.0728 -0.0425 -0.0073 -0.0027 -0.0517 -0.0910 0.0125 -0.0630 101 N3 2pz 0.2708 -0.0045 0.2850 -0.1269 -0.1471 -0.1424 -0.6556 -0.7248 0.0245 -0.1871 102 N45 1s 0.0094 0.0042 0.0298 0.0658 0.0006 -0.0073 0.0404 -0.0161 -0.0061 0.0142 103 N45 2px 0.1078 0.0521 -0.1326 0.0208 -0.0500 -0.0244 -0.0473 0.0451 0.1028 -0.0497 104 N45 2px 0.4784 0.4043 -0.5604 0.1805 -0.2059 -0.3746 -0.4155 0.5202 1.2758 -0.3860 105 N45 2py 0.0173 -0.0986 -0.0273 -0.1361 0.0105 0.0443 -0.0281 0.0377 0.0088 0.0238 106 N45 2py -0.1617 -0.4238 -0.0687 -0.9113 0.2304 0.4644 -0.1783 0.3803 -0.4841 0.0565 107 N45 2pz 0.0346 -0.0084 -0.0543 -0.0077 -0.0305 0.0493 -0.0165 0.0331 -0.0372 -0.0379 108 N45 2pz 0.1563 -0.7093 -0.7074 -0.2679 -0.7555 0.1981 -0.0779 0.0855 -0.1311 -0.0657 109 N6 1s -0.0215 0.0358 0.0294 -0.0286 0.0057 -0.0188 -0.0077 -0.0040 0.0020 -0.0118 110 N6 2px 0.0170 0.0673 0.0385 0.0099 0.0182 -0.0010 0.0244 -0.0155 -0.0426 0.0253 111 N6 2px 0.0340 0.5227 0.2121 -0.3160 0.0725 0.0469 0.1475 -0.3149 -0.4323 0.0297 112 N6 2pz -0.1006 -0.0395 -0.0149 -0.0173 -0.0300 -0.0236 -0.0443 0.0316 0.0345 0.0642 113 N6 2pz -0.4470 -0.1607 -0.1214 -0.5763 -0.3381 -0.2900 -0.3600 0.2108 0.6235 0.1510 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2667 0.2822 0.3149 0.3503 0.3786 0.3895 0.6524 0.7182 0.7917 0.8039 1 FE1 1s -0.0032 0.0027 0.0159 -0.0147 0.0930 0.0331 0.0320 -0.0049 0.0027 -0.0081 2 FE1 1s -0.0010 0.0003 0.0335 -0.0253 0.1682 0.0596 0.0960 -0.0148 -0.0095 -0.0071 3 FE1 1s -0.0341 0.0310 0.0495 -0.0702 0.4137 0.1481 -0.0094 0.0011 0.0808 -0.0706 4 FE1 1s 0.4649 -0.3483 0.0206 0.4563 -2.6803 -1.6192 0.3822 -0.0264 -1.0540 -0.3169 5 FE1 1s -2.4492 3.1300 1.0656 1.8633 -3.5701 12.6454 1.9536 -0.3632 3.8917 2.3775 6 FE1 1s -0.0792 0.1861 -0.2895 0.1793 -0.3177 0.7549 -0.0683 -0.0394 0.0363 -0.0185 7 FE1 2px 0.0008 -0.0013 0.0002 -0.0177 -0.0032 0.0040 0.0023 0.0035 -0.0134 0.0078 8 FE1 2px 0.0058 -0.0092 0.0016 -0.1294 -0.0234 0.0292 0.0174 0.0263 -0.1000 0.0585 9 FE1 2px 0.0313 -0.0045 0.0040 -0.1394 -0.0289 0.0222 -0.0086 -0.0156 0.0589 -0.0391 10 FE1 2px -0.9767 -0.6467 -0.1224 2.2350 0.4854 -0.3684 0.0934 0.3588 -0.2154 0.1537 11 FE1 2px 0.0816 0.4844 -0.0632 1.0386 0.2142 -0.5440 -0.1341 -0.3234 0.4063 -0.2315 12 FE1 2pz -0.0018 0.0010 -0.0027 0.0029 -0.0164 0.0049 0.0127 -0.0020 -0.0110 -0.0048 13 FE1 2pz -0.0135 0.0074 -0.0194 0.0210 -0.1202 0.0361 0.0945 -0.0152 -0.0822 -0.0360 14 FE1 2pz -0.0120 0.0075 -0.0360 0.0352 -0.1736 -0.0074 -0.0641 0.0113 0.0435 0.0764 15 FE1 2pz 0.0469 -0.0534 1.3803 -0.6863 3.3468 0.3383 0.4913 -0.0878 0.5187 -0.1733 16 FE1 2pz 0.4432 -0.6934 0.0889 -0.5248 0.9079 -2.9308 -0.5169 0.1552 -0.5944 -0.5043 17 FE1 3d0 -0.0071 0.0233 -0.0591 0.0257 -0.0552 0.0684 -0.1389 0.0228 0.1173 0.2889 18 FE1 3d0 0.0008 0.0221 -0.0887 -0.0001 0.0224 0.0267 0.1874 -0.0309 -0.1632 -0.4262 19 FE1 3d0 0.4108 -0.8820 -0.5885 -0.1286 -1.0892 -2.9505 -1.2400 0.2738 -1.0915 0.2870 20 FE1 3d1+ 0.0822 0.0080 0.0057 0.0100 -0.0049 0.0051 -0.0114 -0.0257 0.1262 -0.1162 21 FE1 3d1+ 0.0890 -0.0090 0.0011 0.0528 0.0181 -0.0178 0.0580 0.0873 -0.4152 0.3079 22 FE1 3d1+ -1.6577 0.9539 -0.0676 -2.3203 -0.3297 -0.1510 -0.1570 -0.4887 0.6902 -0.4392 23 FE1 3d2+ 0.0672 -0.0737 -0.0036 -0.0046 -0.0094 0.0010 0.0039 0.0496 -0.0292 -0.0020 24 FE1 3d2+ 0.1011 -0.0880 0.0045 -0.0023 -0.0076 0.0377 -0.0307 -0.1011 0.1805 -0.0588 25 FE1 3d2+ -2.1918 2.0664 -0.0245 0.5868 0.3133 -0.5707 0.0235 -0.3014 -0.1792 -0.0251 26 FE1 4f0 0.0003 -0.0005 -0.0028 -0.0007 0.0021 -0.0010 -0.0035 0.0006 0.0013 0.0041 27 FE1 4f1+ -0.0003 0.0004 -0.0002 -0.0032 -0.0006 -0.0007 -0.0004 0.0006 0.0013 -0.0017 28 FE1 4f2+ -0.0002 0.0014 0.0001 0.0039 0.0011 -0.0005 0.0003 0.0006 -0.0008 0.0001 29 FE1 4f3+ 0.0010 -0.0006 0.0005 -0.0005 0.0034 -0.0001 0.0004 -0.0001 -0.0004 -0.0011 30 FE2 1s 0.0072 0.0033 -0.0974 -0.0008 -0.0036 -0.0222 0.0101 0.0004 -0.0055 0.0025 31 FE2 1s 0.0140 0.0099 -0.2020 -0.0035 -0.0052 -0.0574 0.0709 -0.0028 0.0204 0.0374 32 FE2 1s 0.0291 -0.0023 -0.3464 0.0054 -0.0242 -0.0361 -0.1824 0.0174 -0.1666 -0.1276 33 FE2 1s -0.1583 0.2739 2.5837 0.1397 -0.0752 0.9845 1.8284 -0.2630 1.1135 0.2180 34 FE2 1s 2.2027 -3.1186 -0.9424 -1.9567 3.5024 -12.6219 -2.3464 0.4425 -3.9632 -2.3364 35 FE2 1s 0.1039 -0.1828 0.0632 -0.1926 0.5421 -0.7439 -0.1449 0.0541 -0.0261 0.0031 36 FE2 2px -0.0101 -0.0109 -0.0008 0.0125 0.0031 -0.0013 -0.0013 -0.0184 -0.0040 0.0022 37 FE2 2px -0.0749 -0.0809 -0.0060 0.0930 0.0233 -0.0098 -0.0099 -0.1394 -0.0300 0.0168 38 FE2 2px -0.0545 -0.0429 -0.0007 0.0697 0.0135 -0.0075 0.0085 0.0901 0.0185 -0.0116 39 FE2 2px 0.7981 0.3160 0.0344 -1.9614 -0.4447 0.3782 -0.0903 -0.4237 0.1850 -0.0964 40 FE2 2px 0.7796 0.7780 0.0659 -0.6747 -0.1280 -0.0407 0.0783 0.6690 -0.0660 0.0968 41 FE2 2pz -0.0003 0.0026 -0.0112 0.0025 -0.0020 0.0159 -0.0229 0.0020 -0.0077 -0.0007 42 FE2 2pz -0.0021 0.0197 -0.0833 0.0189 -0.0147 0.1190 -0.1730 0.0152 -0.0587 -0.0055 43 FE2 2pz 0.0074 0.0129 -0.1485 0.0116 -0.0370 0.0169 0.0805 -0.0088 0.0056 -0.0288 44 FE2 2pz -0.0878 -0.1251 3.0430 -0.4129 1.5362 -0.5537 0.4779 -0.0729 0.3954 -0.1663 45 FE2 2pz 0.5398 -0.7649 -0.1534 -0.5304 1.2004 -3.0516 -0.0858 0.0735 -0.3296 -0.0780 46 FE2 3d0 0.0153 -0.0186 0.0695 -0.0212 0.1130 -0.0971 -0.1201 0.0294 0.1697 0.3330 47 FE2 3d0 0.0133 -0.0031 -0.0768 0.0018 0.0005 0.0555 0.2268 -0.0571 -0.3670 -0.7217 48 FE2 3d0 -0.7393 0.7321 1.9460 0.0814 -0.0355 3.0062 0.5068 -0.0971 1.7872 1.4877 49 FE2 3d1+ 0.0122 -0.0464 0.0027 -0.0141 -0.0038 0.0341 -0.0171 -0.1706 -0.0493 0.1370 50 FE2 3d1+ -0.0255 -0.0406 0.0038 0.0434 0.0011 0.0242 0.0579 0.5907 0.1611 -0.3177 51 FE2 3d1+ -0.2819 1.6513 -0.1289 -1.8025 -0.1805 -0.7333 -0.1662 -1.0050 -0.0362 0.2247 52 FE2 3d2+ -0.0395 -0.0142 -0.0163 -0.0112 0.0034 -0.0672 -0.0082 -0.0516 0.0434 -0.1804 53 FE2 3d2+ -0.0461 0.0014 0.0005 0.0064 0.0003 0.0563 0.0291 0.2567 -0.0575 0.3721 54 FE2 3d2+ 1.7148 0.2383 0.2880 0.0060 -0.1601 0.8765 0.0375 -0.1193 -0.1705 -0.2650 55 FE2 4f0 0.0004 -0.0001 -0.0001 0.0003 -0.0042 -0.0029 0.0008 -0.0003 -0.0037 -0.0038 56 FE2 4f1+ -0.0001 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0001 0.0020 0.0008 -0.0010 57 FE2 4f2+ -0.0024 -0.0025 -0.0002 0.0017 0.0003 0.0000 0.0001 0.0015 -0.0002 0.0005 58 FE2 4f3+ -0.0002 0.0005 -0.0026 0.0000 -0.0002 0.0008 0.0003 -0.0003 0.0001 -0.0001 59 H1 1s 0.0464 0.0196 -0.0332 -0.0141 0.0025 -0.0204 0.0832 0.0675 0.0612 -0.1703 60 H1 1s 0.7087 0.7295 -0.9644 -0.0422 0.9616 0.0663 -0.3487 -0.0280 -0.0274 0.2869 61 H23 1s -0.0505 -0.0290 -0.0691 -0.0074 0.0194 0.0587 0.1677 -0.1086 -0.1978 -0.0627 62 H23 1s -0.5901 -0.6851 -2.1646 -0.4533 1.9255 0.7376 -0.7065 0.1660 0.2213 0.1018 63 O1 1s 0.0393 0.0568 0.0154 0.0388 -0.0248 -0.0307 -0.0175 0.0135 0.0117 0.0022 64 O1 1s -0.4724 -0.9009 0.0535 -0.4291 -0.0698 0.1731 -0.0200 0.1502 0.1281 -0.1945 65 O1 2px -0.0451 -0.0642 0.1514 0.0171 -0.1769 -0.0595 0.0789 0.0375 0.0255 -0.0703 66 O1 2px -0.1059 -0.1040 0.4579 0.1479 -0.4755 -0.1135 0.0154 0.0623 0.0972 0.0418 67 O1 2px -1.0944 -1.9386 0.9571 -0.4131 -1.0812 0.2498 0.2743 0.0042 0.0522 0.0947 68 O1 2pz 0.0870 0.0242 0.1149 -0.1635 0.0632 0.0307 0.0192 0.0493 -0.0229 0.0328 69 O1 2pz 0.2378 0.0727 0.2518 -0.5198 0.1323 0.0077 0.0575 0.0315 0.0694 0.0012 70 O1 2pz 2.3241 -1.4872 -0.7965 -0.6975 -0.0975 -2.4767 -0.7770 0.6240 -1.7656 -0.7029 71 O1 3d0 -0.0034 0.0081 0.0023 0.0029 0.0065 0.0051 -0.0233 0.0015 0.0145 0.0472 72 O1 3d1+ -0.0002 0.0025 0.0111 -0.0097 0.0137 -0.0021 0.0109 0.0224 -0.0004 0.0055 73 O1 3d2+ -0.0021 -0.0055 0.0039 -0.0057 -0.0101 -0.0021 0.0233 0.0153 0.0098 -0.0507 74 O23 1s -0.0453 -0.0629 0.0136 -0.0226 -0.0654 -0.0333 -0.0363 -0.0035 -0.0057 0.0265 75 O23 1s 0.5234 0.9205 0.2552 0.4180 0.1305 -0.1666 -0.0203 -0.1426 -0.2631 -0.0971 76 O23 2px -0.1134 -0.0157 -0.1627 -0.0572 0.1735 0.0995 -0.0683 -0.0777 -0.1256 0.1764 77 O23 2px -0.2449 0.0814 -0.4803 -0.1049 0.5030 0.2101 -0.0204 0.1387 0.2015 -0.2856 78 O23 2px -1.3084 -0.6860 -0.9508 -0.4914 0.8701 1.1265 -0.2273 -0.3090 -0.4124 -0.1704 79 O23 2py 0.0492 -0.0345 -0.2861 -0.0346 0.3012 0.0944 -0.1509 0.1219 0.1555 -0.0985 80 O23 2py 0.1498 -0.0917 -0.8685 -0.0424 0.8896 0.2462 -0.0381 -0.0127 -0.0947 -0.0663 81 O23 2py -0.4035 -1.7683 -2.0640 -0.6851 1.5850 0.3885 -0.4777 0.2571 0.1733 -0.1728 82 O23 2pz -0.0945 -0.0536 0.2193 0.1147 0.2216 0.0042 0.0283 -0.0518 0.0385 -0.0186 83 O23 2pz -0.2618 -0.1567 0.4869 0.3750 0.5513 -0.1115 0.1092 -0.0283 0.1654 0.0091 84 O23 2pz -0.3296 -1.0552 -2.2319 -0.2477 0.6584 -7.7602 -1.8223 -0.2396 -2.8870 -1.6930 85 O23 3d2- 0.0091 0.0097 0.0061 0.0114 -0.0113 -0.0083 0.0387 -0.0135 -0.0344 -0.0534 86 O23 3d1- -0.0078 0.0127 -0.0173 -0.0077 -0.0278 0.0070 -0.0083 0.0361 -0.0309 0.0051 87 O23 3d0 0.0065 -0.0071 0.0007 -0.0029 0.0107 -0.0067 -0.0468 0.0110 0.0368 0.0529 88 O23 3d1+ 0.0115 -0.0094 -0.0074 0.0142 -0.0149 0.0171 -0.0099 -0.0138 -0.0001 0.0124 89 O23 3d2+ 0.0136 0.0113 -0.0056 0.0078 0.0095 -0.0137 -0.0235 0.0287 0.0481 -0.0248 90 N12 1s 0.0114 0.0201 -0.0045 0.0493 -0.0084 -0.0150 0.0564 0.0121 -0.1004 0.0311 91 N12 2px 0.0807 -0.0636 -0.0178 0.0567 -0.0527 -0.0749 -0.2207 0.0260 0.1659 0.0169 92 N12 2px 1.1561 -1.2097 0.1035 -0.1100 0.1694 -0.2278 0.1939 0.2645 -0.7320 0.2686 93 N12 2py -0.0451 0.0528 -0.0336 0.0433 -0.1100 -0.1469 -0.4512 -0.0527 0.5775 -0.1564 94 N12 2py -1.0704 0.3683 0.1284 -0.2672 0.4466 -0.9374 0.2020 0.0580 -0.8455 0.1315 95 N12 2pz 0.0721 0.0207 -0.0260 0.0874 -0.0655 -0.0367 -0.2345 -0.0715 0.3521 -0.1410 96 N12 2pz 0.3990 -0.2396 -0.0334 0.4155 0.3853 0.7466 0.7969 0.0775 -0.6320 0.0641 97 N3 1s -0.0081 -0.0248 -0.0041 -0.0443 -0.0221 0.0038 0.0071 -0.0241 0.0521 -0.0393 98 N3 2px -0.0249 0.0362 0.0181 0.0162 0.0542 0.0696 0.1311 -0.0876 0.1223 -0.1393 99 N3 2px -0.6531 0.2516 -0.1247 0.0573 -0.1198 0.3626 0.1167 0.1285 -0.1900 0.2648 100 N3 2pz -0.0591 -0.0133 -0.0370 -0.0748 -0.0552 -0.0858 -0.1004 0.1682 -0.2769 0.2158 101 N3 2pz -0.3136 0.5699 -0.0116 -0.2889 0.1851 0.2355 0.3168 -0.3882 0.5187 -0.4972 102 N45 1s 0.0177 0.0422 0.0212 -0.0281 -0.0026 -0.0201 0.0713 -0.0930 0.0334 0.0362 103 N45 2px -0.0331 0.0284 0.0953 -0.0437 -0.0057 0.1317 -0.3113 0.0384 -0.1448 -0.0589 104 N45 2px -0.7759 0.0564 -0.2248 -0.1939 -0.2048 0.1891 0.3155 -0.7320 0.3855 0.4623 105 N45 2py 0.0205 0.0444 0.1814 0.0250 0.0095 0.2679 -0.5015 0.5260 -0.1922 -0.2365 106 N45 2py 0.4398 -0.1358 -0.0839 0.2619 -0.4300 1.3883 0.6685 -0.5925 0.6780 0.5403 107 N45 2pz -0.0078 -0.0789 -0.1082 0.0036 -0.0215 -0.0277 0.2730 -0.3420 0.1753 0.1612 108 N45 2pz 0.0201 -0.0141 0.6126 0.3313 -0.0607 0.9818 -0.6033 0.7019 -0.0816 -0.0351 109 N6 1s -0.0216 -0.0380 0.0083 0.0254 0.0029 0.0025 0.0477 0.0811 0.0381 0.0081 110 N6 2px 0.0512 0.0175 -0.0948 -0.0245 -0.0186 -0.0841 0.3640 0.3980 0.2463 0.0548 111 N6 2px 0.2834 -0.4938 0.1232 -0.0642 0.1675 -0.3619 -0.4738 -0.7344 -0.5208 -0.3204 112 N6 2pz 0.0047 0.0894 -0.0522 -0.0298 -0.0103 -0.0357 0.1736 0.3013 0.1155 0.0795 113 N6 2pz -0.3454 0.2930 0.2304 -0.3477 -0.0713 0.2066 -0.4267 -0.6413 -0.1170 0.0516 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8464 0.9014 1.0035 1.1195 1.1532 1.1835 1.2083 1.2204 1.2451 1.2687 1 FE1 1s 0.0019 0.0019 -0.0018 -0.0016 0.0125 -0.0048 0.0033 -0.0373 0.0050 0.0034 2 FE1 1s -0.0544 -0.0230 -0.0107 -0.0051 0.0323 -0.0093 0.0103 -0.0918 0.0108 0.0124 3 FE1 1s 0.2670 0.1293 0.0239 0.0004 0.0362 -0.0184 -0.0017 -0.1010 0.0197 -0.0097 4 FE1 1s -1.3877 -1.0258 -0.1475 0.0641 -0.9109 -0.0322 -0.0391 1.0068 -0.0639 0.0603 5 FE1 1s 3.1386 3.4320 0.3779 0.0871 -1.1914 -0.0539 -0.4549 1.3886 -0.0575 -0.1963 6 FE1 1s -0.1155 -0.0483 0.0079 -0.0350 0.1384 -0.1457 0.0642 -0.2038 -0.0117 -0.0178 7 FE1 2px 0.0001 0.0119 0.0015 0.0021 0.0013 -0.0009 0.0051 0.0003 0.0015 0.0039 8 FE1 2px 0.0009 0.0890 0.0110 0.0163 0.0096 -0.0069 0.0385 0.0021 0.0113 0.0295 9 FE1 2px -0.0125 -0.0410 -0.0015 -0.0091 -0.0012 -0.0091 -0.0255 0.0032 -0.0014 -0.0255 10 FE1 2px 0.1401 -0.1329 -0.2285 0.2252 -0.0956 0.2919 -0.1266 -0.1572 0.0711 -0.0998 11 FE1 2px 0.0312 -0.4293 0.1367 -0.0730 0.0757 -0.2202 0.1656 0.2027 -0.2026 0.1947 12 FE1 2pz -0.0151 -0.0103 -0.0020 -0.0002 -0.0001 0.0042 0.0007 0.0033 -0.0024 0.0017 13 FE1 2pz -0.1131 -0.0773 -0.0153 -0.0013 -0.0002 0.0322 0.0056 0.0247 -0.0181 0.0130 14 FE1 2pz -0.0140 0.0219 0.0057 0.0019 -0.0130 -0.0073 -0.0082 0.0461 0.0033 -0.0118 15 FE1 2pz 0.8561 0.4705 0.0801 -0.0619 0.6920 -0.2093 0.1169 -1.3338 0.1710 -0.0015 16 FE1 2pz 0.2072 -0.2043 -0.0253 0.0351 0.1068 0.2037 0.0115 -0.1775 -0.0569 0.0460 17 FE1 3d0 -0.2441 0.0002 0.0004 0.0093 -0.0049 -0.0895 0.0335 -0.3150 0.0278 0.0218 18 FE1 3d0 0.3929 0.0060 -0.0015 -0.0085 -0.0883 0.1855 -0.0824 0.7824 -0.0719 -0.0487 19 FE1 3d0 -1.6112 -0.8654 -0.1372 0.0437 0.2612 0.3610 0.0849 -0.3499 -0.1645 0.1207 20 FE1 3d1+ -0.0623 0.0493 -0.3081 -0.0210 -0.0885 0.2714 -0.0169 -0.0839 -0.1412 0.0093 21 FE1 3d1+ 0.1242 0.0101 0.6324 0.0153 0.1991 -0.6139 0.0016 0.1768 0.3152 -0.0700 22 FE1 3d1+ -0.2033 -0.3531 -0.7715 -0.2716 0.0186 -0.0515 0.2562 0.1231 0.0255 -0.3986 23 FE1 3d2+ -0.0271 0.1280 -0.4200 -0.2258 0.0561 -0.2140 0.0144 0.0662 0.1276 -0.1358 24 FE1 3d2+ 0.0540 -0.3264 0.8833 0.5083 -0.1233 0.4789 -0.0175 -0.1339 -0.3124 0.3849 25 FE1 3d2+ -0.1911 0.2927 -1.1840 -0.5564 0.0363 -0.2467 0.1371 0.0809 0.3912 -0.9326 26 FE1 4f0 -0.0041 -0.0013 -0.0003 0.0002 -0.0021 0.0011 -0.0004 0.0061 -0.0008 -0.0002 27 FE1 4f1+ -0.0012 0.0011 -0.0007 0.0014 0.0008 -0.0016 0.0003 0.0005 -0.0004 0.0002 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0013 -0.0007 0.0025 0.0017 -0.0005 -0.0012 0.0019 29 FE1 4f3+ 0.0004 -0.0004 0.0002 0.0000 0.0001 -0.0013 0.0004 -0.0026 0.0007 0.0000 30 FE2 1s -0.0162 -0.0131 -0.0037 0.0006 -0.0050 0.0133 -0.0036 0.0497 -0.0053 -0.0019 31 FE2 1s -0.0359 -0.0223 -0.0094 0.0015 -0.0129 0.0386 -0.0129 0.1456 -0.0082 -0.0078 32 FE2 1s -0.0654 -0.0830 -0.0095 0.0002 -0.0039 0.0180 0.0081 0.0447 -0.0398 0.0086 33 FE2 1s 1.0880 0.7086 0.1222 0.0191 -0.5852 -0.6180 -0.0005 -0.5813 0.3103 -0.0354 34 FE2 1s -2.9972 -3.2698 -0.3871 -0.0185 0.7421 -0.0551 0.5130 -1.6478 -0.0945 0.2255 35 FE2 1s 0.1078 0.0272 -0.0020 0.0102 0.0765 0.2004 -0.0834 0.2602 0.0574 -0.0022 36 FE2 2px 0.0001 0.0063 -0.0052 0.0033 0.0002 0.0016 0.0061 0.0011 -0.0021 0.0057 37 FE2 2px 0.0004 0.0477 -0.0394 0.0253 0.0015 0.0127 0.0474 0.0087 -0.0164 0.0439 38 FE2 2px 0.0002 -0.0336 0.0159 -0.0390 -0.0065 -0.0004 -0.0394 -0.0114 0.0226 -0.0310 39 FE2 2px -0.0783 0.0477 0.1570 0.4538 0.0139 0.0441 -0.0473 -0.0535 0.1293 -0.1137 40 FE2 2px 0.1263 -0.2277 0.1466 -0.3158 0.0006 -0.0628 -0.1742 0.0288 -0.4764 0.0383 41 FE2 2pz -0.0093 -0.0040 -0.0004 0.0002 -0.0029 0.0000 -0.0002 0.0017 -0.0001 -0.0001 42 FE2 2pz -0.0706 -0.0308 -0.0030 0.0017 -0.0225 -0.0001 -0.0018 0.0126 -0.0004 -0.0010 43 FE2 2pz 0.0455 0.0044 -0.0003 -0.0006 -0.0033 0.0151 -0.0031 0.0641 -0.0136 -0.0001 44 FE2 2pz 0.6670 0.3453 0.0649 -0.0030 -0.0184 -0.5550 0.1285 -1.3420 0.2434 -0.0202 45 FE2 2pz -0.4561 -0.4616 -0.0536 0.0018 0.1705 0.1443 -0.0507 0.1039 0.1962 0.0186 46 FE2 3d0 -0.1787 0.0060 -0.0087 0.0164 -0.1391 0.0233 -0.0136 0.2009 -0.0382 -0.0039 47 FE2 3d0 0.3847 -0.0315 0.0173 -0.0357 0.3130 -0.1112 0.0513 -0.6215 0.1075 0.0171 48 FE2 3d0 0.7910 1.2280 0.1408 0.0114 -0.0874 -0.1394 0.0058 -0.2420 -0.1194 -0.0639 49 FE2 3d1+ 0.1394 -0.2039 0.0334 -0.3742 -0.0990 0.1556 -0.0044 -0.0724 0.0796 -0.0972 50 FE2 3d1+ -0.2999 0.4193 -0.0463 0.9033 0.2327 -0.3660 -0.0053 0.1752 -0.2282 0.2449 51 FE2 3d1+ 0.2642 -0.7253 -0.2875 -0.2918 -0.0573 0.0987 0.5774 0.0549 0.3062 -0.4633 52 FE2 3d2+ -0.2259 0.3149 0.2221 -0.2241 -0.0497 0.0479 -0.1020 -0.0451 0.0417 -0.0308 53 FE2 3d2+ 0.5163 -0.7958 -0.5107 0.5310 0.1249 -0.1224 0.2539 0.1202 -0.1479 0.0871 54 FE2 3d2+ -0.5362 1.4525 0.5029 -0.1093 -0.0740 0.0556 -0.8402 -0.2500 -0.0915 0.0283 55 FE2 4f0 0.0003 -0.0018 -0.0004 0.0003 -0.0016 0.0018 -0.0001 0.0076 -0.0009 -0.0004 56 FE2 4f1+ -0.0005 -0.0005 -0.0019 -0.0027 -0.0009 0.0018 0.0011 -0.0005 -0.0021 -0.0022 57 FE2 4f2+ 0.0005 -0.0018 0.0010 -0.0029 0.0001 -0.0014 -0.0028 -0.0002 -0.0005 -0.0015 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0001 -0.0012 0.0008 -0.0002 0.0043 0.0002 0.0003 59 H1 1s 0.0005 -0.1262 -0.0991 0.4476 -0.7859 0.0769 -0.2407 -0.2698 0.5475 -0.4678 60 H1 1s 0.0878 -0.0690 0.3410 -1.1408 1.4956 -0.3326 0.5006 0.5900 -1.1890 1.0861 61 H23 1s 0.1003 0.0955 0.0629 -0.2741 -1.1729 -0.8301 0.2882 0.2880 -0.5297 0.5216 62 H23 1s -0.1957 0.1879 -0.2933 0.8430 2.0620 1.8023 -0.5340 -0.7712 0.9825 -1.1228 63 O1 1s -0.0078 -0.0142 -0.0270 0.1423 -0.0096 0.0471 -0.0016 -0.0266 0.0082 -0.0052 64 O1 1s 0.0758 -0.1055 -0.0011 0.0940 -0.2180 -0.0227 -0.0436 -0.0821 0.2335 -0.0859 65 O1 2px -0.0309 0.0153 -0.0542 -0.0102 0.2715 0.0192 0.0258 0.0831 -0.2716 0.1360 66 O1 2px -0.0530 -0.0163 -0.0642 0.3979 -0.2324 0.1427 0.0295 -0.0961 0.1198 -0.0197 67 O1 2px -0.0898 0.0748 -0.2335 1.0187 -0.8766 0.3859 -0.2303 -0.5005 0.8212 -0.6347 68 O1 2pz 0.0156 -0.0042 -0.0925 0.0743 0.0245 -0.0749 0.0435 0.1409 0.0210 0.0705 69 O1 2pz 0.1368 0.1193 0.0432 0.1257 0.1411 -0.2370 -0.0176 -0.1555 0.0288 -0.1268 70 O1 2pz -1.4789 -0.6925 0.4936 0.1116 0.1709 0.2228 -0.2284 -0.5180 -0.1068 0.6474 71 O1 3d0 -0.0027 -0.0192 0.0235 -0.0010 0.0446 -0.0110 0.0202 0.0103 -0.0612 0.0574 72 O1 3d1+ 0.0199 0.0149 -0.0130 0.0468 0.0378 -0.0815 0.0151 -0.0046 0.0233 -0.0027 73 O1 3d2+ 0.0049 -0.0160 -0.0258 0.0829 -0.1060 0.0163 -0.0437 -0.0356 0.0621 -0.0625 74 O23 1s -0.0153 0.0016 0.0278 -0.1384 -0.0016 -0.0708 0.0005 0.0220 0.0076 -0.0013 75 O23 1s 0.2264 0.1547 0.0034 -0.0325 -0.3550 -0.2036 0.0691 0.0217 -0.2573 0.1024 76 O23 2px 0.1105 -0.0665 0.1385 0.0781 -0.1772 -0.1951 -0.0331 0.0325 -0.0315 0.0068 77 O23 2px -0.0591 0.0236 -0.1827 0.0617 0.1314 0.2297 -0.0012 -0.0434 -0.1077 0.0830 78 O23 2px -0.3903 1.4569 -0.6416 0.3619 0.4887 0.7223 -0.3843 -0.4564 0.8567 -1.0980 79 O23 2py -0.1099 0.1083 -0.1453 0.0141 -0.3464 -0.2171 0.0484 0.0510 -0.2263 0.1466 80 O23 2py 0.2003 -0.0328 0.0270 0.3764 0.2457 0.3691 0.0650 -0.0937 0.0398 -0.0221 81 O23 2py 0.3200 -0.7897 0.1251 0.7469 1.0453 0.9048 -0.1203 -0.2072 0.4842 -0.1699 82 O23 2pz -0.0354 0.0015 0.0812 -0.0752 -0.0817 0.1283 -0.0618 0.1483 -0.1101 -0.0348 83 O23 2pz 0.3209 0.1660 0.0107 -0.1202 0.0197 0.1544 0.0173 -0.5128 0.1864 0.0739 84 O23 2pz -2.8243 -3.3077 -0.9757 -0.1817 0.5790 -0.1928 0.7739 -0.4387 -0.1739 -0.3953 85 O23 3d2- 0.0120 0.0398 -0.0170 -0.0538 -0.1371 -0.1036 0.0363 0.0440 -0.0632 0.0588 86 O23 3d1- -0.0361 0.0086 0.0273 0.0549 0.0118 -0.0407 0.0000 0.0759 0.0005 0.0093 87 O23 3d0 -0.0516 0.0289 -0.0199 -0.0035 0.0523 0.0417 -0.0179 -0.0488 0.0558 -0.0555 88 O23 3d1+ 0.0052 -0.0305 -0.0830 0.0002 0.0053 -0.0239 0.0098 0.0483 0.0055 -0.0098 89 O23 3d2+ -0.0630 0.0554 -0.0710 0.0257 0.0823 0.0514 -0.0366 -0.0201 0.0145 -0.0387 90 N12 1s -0.0704 -0.0051 -0.0106 0.0000 -0.0013 0.0118 -0.0009 -0.0006 0.0030 -0.0088 91 N12 2px 0.2804 0.0773 0.1755 0.0583 0.0965 -0.2820 -0.2460 -0.0459 0.0451 -0.2187 92 N12 2px -0.3648 -0.1189 0.2190 0.0686 0.1108 0.1089 0.1303 -0.1000 -0.0807 0.3619 93 N12 2py 0.4541 0.0749 -0.0739 -0.1043 0.0265 -0.0858 0.2540 -0.1348 -0.0044 0.2310 94 N12 2py -0.8112 -0.2949 -0.4100 -0.1002 0.2022 0.0322 -0.0566 -0.1472 0.2100 -0.4624 95 N12 2pz 0.2646 0.0266 0.1127 0.0099 -0.0785 -0.0559 -0.1353 0.3071 0.0521 -0.0960 96 N12 2pz -0.4099 -0.0624 0.0305 0.0186 -0.0336 -0.1181 0.0235 -0.1602 0.0887 0.0616 97 N3 1s -0.0418 -0.0639 0.0030 -0.0032 0.0076 -0.0177 0.0042 0.0131 -0.0001 0.0061 98 N3 2px -0.1801 -0.2385 -0.0976 -0.0085 -0.0960 0.2265 0.0832 0.0572 -0.2167 0.2514 99 N3 2px 0.3642 0.3839 -0.1070 -0.0730 -0.0269 -0.2847 -0.0591 0.1260 0.3112 -0.3546 100 N3 2pz 0.2867 0.3853 -0.0664 0.0797 -0.1653 0.3900 0.0062 -0.1018 -0.1892 0.1280 101 N3 2pz -0.4518 -0.6920 -0.0898 -0.1418 0.1120 -0.4373 0.1130 0.2094 0.1105 -0.1252 102 N45 1s 0.0210 0.0497 -0.0067 0.0179 0.0040 -0.0011 0.0014 -0.0018 0.0187 0.0005 103 N45 2px -0.0227 -0.1824 -0.0141 -0.0690 0.0164 -0.0618 -0.7353 0.1468 -0.7292 -0.5643 104 N45 2px 0.3069 0.0097 -0.0688 -0.0570 -0.0220 0.1380 0.8014 0.0512 0.7621 0.4718 105 N45 2py -0.1562 -0.1386 0.1707 -0.2081 -0.0898 0.2989 0.5546 0.4012 0.3303 -0.1308 106 N45 2py 0.1798 0.9690 0.1480 0.1232 0.0181 -0.0428 -0.7043 -0.2060 -0.1761 0.0920 107 N45 2pz 0.0496 0.2519 0.0147 0.2181 0.0541 0.2428 0.2439 0.6870 0.0664 -0.4601 108 N45 2pz -0.1482 -0.0322 0.0615 -0.0991 0.0419 -0.2628 -0.2156 -0.7033 -0.3548 0.5088 109 N6 1s 0.0169 -0.0103 0.0109 -0.0171 -0.0007 0.0005 -0.0084 0.0001 -0.0093 -0.0006 110 N6 2px 0.0836 -0.0230 0.1686 -0.2185 -0.0410 0.0037 0.2668 -0.1728 -0.2559 -0.3584 111 N6 2px -0.2844 0.0456 -0.0045 0.0790 -0.0299 0.0550 -0.2233 -0.0602 0.3767 0.3205 112 N6 2pz 0.0711 -0.0611 -0.0058 -0.2090 -0.0095 0.1121 -0.5299 0.2073 0.3040 0.4028 113 N6 2pz -0.0769 -0.0051 -0.0656 0.0870 0.0086 -0.0567 0.5527 -0.2780 -0.1466 -0.4777 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2796 1.2997 1.3238 1.3297 1.3871 1.4189 1.4442 1.4612 1.6379 2.1540 1 FE1 1s -0.0426 0.0078 0.0044 -0.0032 -0.0070 -0.0007 -0.0054 -0.0029 0.0226 0.0421 2 FE1 1s -0.1061 0.0160 -0.0065 0.0063 -0.0264 -0.0022 -0.0379 -0.0251 0.0129 0.1684 3 FE1 1s -0.1119 0.0369 0.0948 -0.0772 0.0239 0.0016 0.1180 0.0880 0.2941 -0.1509 4 FE1 1s 0.3731 -0.1663 -0.5383 0.4192 -0.0592 0.0392 -0.6160 -0.4619 -1.9055 0.3957 5 FE1 1s 2.7767 -0.5529 -0.1227 0.2856 0.7253 -0.0811 3.9754 2.7555 0.5168 3.1090 6 FE1 1s 0.2296 -0.0598 -0.2155 0.1662 0.0730 -0.0093 0.1600 0.1040 0.1068 0.3429 7 FE1 2px 0.0021 -0.0004 -0.0067 -0.0054 0.0073 0.0377 0.0024 -0.0079 0.0017 0.0018 8 FE1 2px 0.0160 -0.0033 -0.0515 -0.0415 0.0557 0.2901 0.0180 -0.0604 0.0134 0.0140 9 FE1 2px -0.0149 -0.0175 0.0644 0.0494 -0.0326 -0.2528 0.0098 0.0138 -0.0128 -0.0179 10 FE1 2px 0.0870 0.1309 -0.3204 -0.2017 -0.0834 0.6892 -0.6291 0.8753 0.0324 0.0713 11 FE1 2px -0.0691 0.4021 0.1543 0.1409 -0.2418 0.0949 0.1127 -0.1871 -0.0120 0.0116 12 FE1 2pz -0.0002 0.0000 0.0027 -0.0021 -0.0037 0.0003 0.0134 0.0082 0.0178 0.0226 13 FE1 2pz -0.0017 0.0000 0.0207 -0.0162 -0.0286 0.0026 0.1031 0.0629 0.1381 0.1791 14 FE1 2pz 0.0734 -0.0169 -0.0365 0.0293 0.0277 -0.0001 -0.0565 -0.0359 -0.2059 -0.1858 15 FE1 2pz -1.1523 0.2730 0.3445 -0.2977 -0.0083 0.0035 0.1875 0.1712 1.2328 -0.6858 16 FE1 2pz -0.5221 0.1747 0.5548 -0.4503 -0.2073 0.0189 -0.7780 -0.5205 -0.2016 -1.0167 17 FE1 3d0 -0.2916 0.0648 0.0804 -0.0645 -0.0402 -0.0066 -0.1878 -0.1191 0.0884 -0.0342 18 FE1 3d0 0.7315 -0.1648 -0.1944 0.1594 0.0957 0.0119 0.4895 0.3121 -0.1837 0.1744 19 FE1 3d0 -0.6367 0.2040 0.6833 -0.5553 -0.3230 0.0651 -0.7128 -0.5089 -1.1076 0.0671 20 FE1 3d1+ 0.0164 0.2130 -0.1377 -0.0859 0.2413 0.0486 -0.0081 -0.0374 0.0042 0.0025 21 FE1 3d1+ -0.0500 -0.5307 0.4018 0.3028 -0.4735 -0.4556 0.0786 0.0276 -0.0186 -0.0149 22 FE1 3d1+ 0.0852 0.6560 0.1922 -0.0345 0.3889 -0.0586 0.3112 -0.6220 -0.0126 -0.0392 23 FE1 3d2+ 0.0170 -0.0427 0.0328 -0.0536 -0.1481 -0.0211 0.0351 -0.0333 -0.0031 0.0001 24 FE1 3d2+ -0.0339 0.1435 -0.1053 0.0961 0.3022 0.2878 -0.1333 0.1360 0.0128 0.0043 25 FE1 3d2+ 0.1945 0.6476 0.3681 0.2677 -0.1357 -0.2983 -0.2057 0.2919 -0.0099 0.0069 26 FE1 4f0 0.0045 -0.0006 -0.0005 0.0001 0.0006 0.0005 0.0116 0.0074 0.0080 0.0091 27 FE1 4f1+ -0.0005 0.0004 0.0024 0.0044 -0.0029 -0.0122 -0.0018 0.0043 -0.0003 -0.0009 28 FE1 4f2+ 0.0001 -0.0002 0.0018 0.0033 0.0018 0.0131 -0.0049 0.0057 0.0007 0.0008 29 FE1 4f3+ -0.0048 0.0005 0.0004 -0.0008 0.0013 0.0005 0.0073 0.0051 0.0066 0.0058 30 FE2 1s 0.0374 -0.0095 -0.0156 0.0124 -0.0020 -0.0019 -0.0025 -0.0046 0.0322 0.1665 31 FE2 1s 0.0859 -0.0246 -0.0481 0.0375 -0.0013 -0.0025 0.0100 -0.0019 0.0619 0.6507 32 FE2 1s 0.1486 -0.0248 -0.0043 0.0076 -0.0267 -0.0182 -0.0957 -0.0686 0.2091 -0.4958 33 FE2 1s -0.8918 0.1355 -0.2143 0.1474 0.2878 0.0909 0.5238 0.4155 -1.3630 -0.0378 34 FE2 1s -2.5832 0.5883 0.5029 -0.5739 -0.7993 0.0646 -3.9319 -2.7311 -0.3297 -3.5861 35 FE2 1s -0.2827 0.0539 0.1275 -0.1017 -0.0499 0.0064 -0.1741 -0.1105 0.0528 -0.2329 36 FE2 2px -0.0009 -0.0046 -0.0055 -0.0070 0.0043 0.0426 0.0036 -0.0104 0.0022 -0.0103 37 FE2 2px -0.0068 -0.0359 -0.0426 -0.0540 0.0333 0.3314 0.0285 -0.0817 0.0173 -0.0824 38 FE2 2px 0.0099 0.0453 0.0488 0.0674 -0.0337 -0.3097 -0.0604 0.1280 -0.0173 0.1037 39 FE2 2px 0.0316 -0.1651 -0.0813 -0.1734 0.1090 0.2299 0.6988 -1.0720 0.0052 -0.1015 40 FE2 2px -0.1394 -0.0869 0.0384 0.1114 0.1283 0.1821 -0.0804 0.0680 0.0106 -0.0347 41 FE2 2pz -0.0005 0.0000 0.0005 -0.0007 0.0020 0.0017 0.0162 0.0114 -0.0230 -0.1150 42 FE2 2pz -0.0044 0.0001 0.0040 -0.0054 0.0158 0.0131 0.1266 0.0888 -0.1808 -0.9225 43 FE2 2pz 0.0908 -0.0179 -0.0210 0.0205 -0.0136 -0.0173 -0.0955 -0.0713 0.2641 1.1621 44 FE2 2pz -1.3862 0.2927 0.1730 -0.1890 0.1184 0.0877 0.1024 0.1295 -0.9672 -1.4731 45 FE2 2pz -1.0887 0.1798 0.0039 -0.0460 -0.1213 0.0283 -0.8291 -0.5541 0.0180 -0.8887 46 FE2 3d0 0.2185 -0.0428 -0.0284 0.0237 0.0154 -0.0008 0.1531 0.0957 0.0591 0.0129 47 FE2 3d0 -0.6770 0.1372 0.0947 -0.0800 -0.0446 0.0037 -0.4485 -0.2799 -0.1248 -0.0713 48 FE2 3d0 1.1233 -0.1817 0.0417 0.0133 0.1541 -0.0348 0.7173 0.4936 -0.8025 -0.0673 49 FE2 3d1+ 0.0196 0.0317 0.0396 0.0611 0.0142 -0.0465 -0.0120 0.0155 -0.0018 0.0024 50 FE2 3d1+ -0.0597 -0.1466 -0.1594 -0.2413 -0.0115 0.3540 0.1486 -0.2407 0.0135 -0.0070 51 FE2 3d1+ 0.0329 0.3463 0.0568 -0.1726 0.2113 -0.1377 0.3114 -0.6230 -0.0173 -0.0403 52 FE2 3d2+ 0.0238 -0.0354 -0.0344 -0.0172 -0.0632 -0.0153 -0.0125 0.0445 -0.0003 0.0073 53 FE2 3d2+ -0.0779 0.0662 0.0771 0.0078 0.2096 0.1965 0.1020 -0.2560 0.0047 -0.0201 54 FE2 3d2+ 0.0070 -0.5798 0.1336 0.4712 -0.3337 -0.4521 0.2064 -0.0030 0.0067 -0.0161 55 FE2 4f0 0.0066 -0.0012 -0.0006 0.0005 0.0019 0.0009 0.0138 0.0091 -0.0098 -0.0031 56 FE2 4f1+ -0.0006 0.0025 0.0025 0.0038 0.0020 -0.0139 -0.0021 0.0042 -0.0007 -0.0003 57 FE2 4f2+ 0.0007 0.0016 -0.0033 -0.0039 -0.0035 -0.0100 -0.0076 0.0129 -0.0004 0.0017 58 FE2 4f3+ 0.0035 -0.0007 -0.0022 0.0018 -0.0010 -0.0008 -0.0085 -0.0060 0.0077 0.0110 59 H1 1s 0.0271 -0.1785 0.0403 0.1246 -0.1610 -0.2723 -0.0223 0.0844 0.2927 -0.0439 60 H1 1s -0.0702 0.4232 0.3836 -0.0605 0.3208 -0.6858 -0.0345 0.0928 1.0234 -0.1189 61 H23 1s -0.3168 0.2427 -0.1122 -0.0770 0.2005 0.2485 -0.0128 -0.1032 0.5987 -0.0675 62 H23 1s 0.8202 -0.5025 0.1636 -0.3277 -0.6187 0.5612 0.1891 -0.0187 2.1099 -0.1735 63 O1 1s -0.0056 0.0073 -0.1030 -0.0853 0.0456 0.0770 -0.0356 -0.0239 -0.2958 0.2709 64 O1 1s 0.0332 -0.1263 0.0191 -0.0708 -0.0422 0.1983 -0.0238 -0.0627 -0.2113 0.5050 65 O1 2px 0.0029 0.1684 0.1047 0.0658 0.1070 -0.7141 -0.0476 0.1589 0.5058 -0.0687 66 O1 2px -0.0280 -0.0974 -0.4568 -0.2978 0.0602 1.5945 0.0855 -0.3742 -1.5810 0.1008 67 O1 2px 0.1915 -0.3261 -0.2314 -0.1553 -0.0945 0.1333 -0.0042 0.0143 -0.7843 0.0361 68 O1 2pz 0.2561 0.0664 -0.1273 0.0816 -0.2432 0.1425 -0.8439 0.3503 0.0112 -0.0358 69 O1 2pz -0.5911 -0.2656 0.3591 -0.1876 0.2849 -0.2869 1.5573 -0.7628 -0.0184 -0.0022 70 O1 2pz -0.3817 -0.0614 -0.2624 0.1553 -0.5325 0.1219 -1.4472 -0.4372 -0.1104 -0.4560 71 O1 3d0 -0.0134 0.0258 0.0124 -0.0030 0.0322 0.0591 -0.0078 -0.0243 -0.0065 0.3151 72 O1 3d1+ -0.0424 -0.0289 0.0324 -0.0084 -0.0248 -0.0227 0.1062 -0.0764 0.0009 0.1358 73 O1 3d2+ 0.0070 -0.0091 0.0123 0.0298 -0.0032 -0.0762 -0.0048 0.0200 0.0547 0.1528 74 O23 1s -0.0374 -0.0030 0.0667 0.1120 -0.0130 -0.0489 -0.0490 -0.0304 -0.5775 0.5401 75 O23 1s -0.0855 0.1586 0.0392 0.0257 0.0688 -0.1792 -0.0947 -0.0150 -0.3940 0.9587 76 O23 2px -0.0663 0.0872 -0.7059 -0.8134 -0.0572 -0.6357 -0.0423 0.0635 -0.5454 0.0514 77 O23 2px 0.0874 -0.0016 1.0477 1.1463 0.1727 1.0563 0.0692 -0.1175 1.6601 -0.0640 78 O23 2px 0.3722 -0.3331 -0.3508 -0.1846 -0.4932 -0.8619 0.0399 0.2842 0.7773 0.0253 79 O23 2py -0.1657 0.1639 0.3805 0.6512 0.2652 -0.4043 -0.1123 0.1093 -0.9216 0.0841 80 O23 2py 0.2133 -0.1005 -0.7718 -1.2633 -0.2703 1.0486 0.2182 -0.2877 2.8455 -0.0980 81 O23 2py 0.1839 -0.2335 -0.0534 -0.0694 0.0699 0.5560 0.0488 -0.1019 1.3820 -0.0104 82 O23 2pz 0.3841 -0.2253 -0.1376 0.1735 0.0722 -0.2571 -0.4230 -1.2295 0.0122 -0.0820 83 O23 2pz -0.8527 0.6132 0.2394 -0.3559 -0.0029 0.4860 0.5802 2.2662 -0.0074 0.0784 84 O23 2pz -0.9499 0.3280 0.1091 -0.1784 -0.2410 -0.1033 -2.3518 -2.2660 -0.2538 -0.8184 85 O23 3d2- -0.0317 0.0283 -0.0603 -0.0719 0.0076 0.0628 0.0082 -0.0264 0.0972 0.2168 86 O23 3d1- 0.0568 -0.0566 0.0086 0.0207 -0.0361 -0.0309 0.0136 -0.1426 -0.0096 -0.2088 87 O23 3d0 0.0129 -0.0216 0.0126 -0.0166 -0.0390 -0.0579 -0.0206 0.0041 -0.0211 0.5318 88 O23 3d1+ 0.0357 -0.0097 0.0019 -0.0030 -0.0363 -0.0147 -0.0128 -0.0466 -0.0061 -0.0761 89 O23 3d2+ 0.0218 0.0156 -0.0598 -0.0785 -0.0030 -0.0359 0.0039 -0.0052 -0.0537 -0.1351 90 N12 1s 0.0036 -0.0114 -0.0070 0.0181 0.0125 -0.0092 -0.0028 0.0087 -0.0121 0.0001 91 N12 2px 0.1451 0.9695 -0.2776 0.3533 -0.4530 0.0714 0.2106 -0.1976 0.0642 -0.0039 92 N12 2px -0.3518 -1.1338 0.1940 -0.4349 0.4327 -0.1565 -0.1699 -0.0144 -0.1929 -0.0292 93 N12 2py -0.1654 -0.6440 -0.4185 0.2291 -0.0863 -0.0612 0.0067 0.0828 0.1206 0.0020 94 N12 2py -0.0898 0.6540 0.5755 -0.1037 -0.0308 0.0171 -0.2853 0.0178 -0.3477 -0.0707 95 N12 2pz 0.0984 0.1182 0.8597 -0.7072 0.0648 0.0317 -0.2044 -0.0764 -0.0334 -0.0042 96 N12 2pz 0.1062 -0.3869 -1.1922 0.8463 -0.1125 -0.0679 -0.0358 0.1585 0.2965 -0.0673 97 N3 1s 0.0014 0.0079 -0.0130 -0.0048 -0.0024 0.0115 0.0051 -0.0066 -0.0048 0.0000 98 N3 2px -0.0824 -0.0266 0.1154 -0.0665 -0.7226 -0.0247 0.1324 -0.0621 -0.0982 0.0006 99 N3 2px 0.2339 -0.1511 0.0008 0.1601 0.5327 -0.1059 -0.0774 0.2143 0.2161 0.0378 100 N3 2pz -0.0367 -0.0032 0.1156 -0.0166 -0.2339 -0.0430 0.0031 -0.0303 -0.0099 0.0021 101 N3 2pz 0.1048 0.1613 -0.2472 0.2326 0.3484 0.0392 0.0292 -0.1961 0.1408 -0.0527 102 N45 1s -0.0107 0.0024 0.0064 0.0108 -0.0004 -0.0122 0.0035 0.0004 -0.0107 0.0040 103 N45 2px -0.3393 -0.2946 -0.0791 0.0552 -0.0637 0.1278 -0.0855 0.0896 0.0637 0.0564 104 N45 2px 0.5380 0.4979 -0.0164 -0.1679 0.1390 -0.1333 0.0466 0.1047 -0.1655 0.1125 105 N45 2py -0.2611 0.1928 -0.0940 -0.0158 0.0113 -0.0271 -0.0142 -0.0460 0.0973 0.0973 106 N45 2py 0.5848 -0.4472 0.1487 0.2816 -0.0616 -0.1562 0.2981 0.0850 -0.2523 0.1606 107 N45 2pz -0.7164 0.0663 -0.1183 0.1307 -0.0228 -0.0054 -0.1250 -0.0530 0.0142 -0.0741 108 N45 2pz 1.0940 -0.1987 0.1440 -0.0320 -0.0252 0.0501 -0.0952 0.1170 -0.2331 0.0592 109 N6 1s -0.0108 -0.0006 -0.0074 -0.0082 0.0029 0.0121 -0.0024 0.0016 -0.0041 0.0016 110 N6 2px 0.1019 -0.0191 -0.0064 -0.0663 -0.0268 0.0338 -0.0186 0.0265 -0.0577 -0.0631 111 N6 2px -0.2274 0.0247 0.0842 0.1381 -0.0427 -0.1650 -0.0394 -0.0892 0.1436 -0.0856 112 N6 2pz -0.2514 0.0189 -0.0832 0.0205 0.0480 0.0166 -0.0397 -0.0328 0.0103 -0.0407 113 N6 2pz 0.5248 0.0045 0.0619 -0.1084 -0.0530 -0.1081 0.0737 -0.1812 -0.1309 0.0240 Orbital 81 82 83 Energy 2.2267 2.2432 2.2525 1 FE1 1s 0.0126 -0.0227 -0.1108 2 FE1 1s 0.0455 -0.0781 -0.3915 3 FE1 1s -0.0232 0.0238 0.1588 4 FE1 1s -0.0820 0.2971 1.0317 5 FE1 1s -0.0479 1.1143 3.9305 6 FE1 1s -0.0076 0.1116 0.3820 7 FE1 2px -0.0464 0.0079 -0.0034 8 FE1 2px -0.3685 0.0620 -0.0268 9 FE1 2px 0.4562 -0.0684 0.0305 10 FE1 2px -0.9830 -0.2119 0.0043 11 FE1 2px -0.2861 -0.0556 -0.0025 12 FE1 2pz 0.0107 -0.0236 -0.0984 13 FE1 2pz 0.0846 -0.1869 -0.7813 14 FE1 2pz -0.1029 0.2354 0.9820 15 FE1 2pz 0.1380 -0.5246 -2.0028 16 FE1 2pz 0.0209 -0.3392 -1.1797 17 FE1 3d0 -0.0031 -0.0004 -0.0014 18 FE1 3d0 0.0072 0.0266 0.0869 19 FE1 3d0 -0.0545 0.1124 0.4470 20 FE1 3d1+ -0.0569 0.0332 -0.0125 21 FE1 3d1+ 0.2452 -0.0254 0.0227 22 FE1 3d1+ 0.2518 0.2526 -0.0559 23 FE1 3d2+ 0.0268 0.0061 -0.0051 24 FE1 3d2+ -0.1149 -0.0564 0.0227 25 FE1 3d2+ -0.1828 -0.1273 0.0275 26 FE1 4f0 0.0011 -0.0005 -0.0047 27 FE1 4f1+ 0.0098 0.0059 -0.0012 28 FE1 4f2+ -0.0103 -0.0100 0.0026 29 FE1 4f3+ 0.0017 -0.0034 -0.0151 30 FE2 1s 0.0048 0.0330 0.0840 31 FE2 1s 0.0203 0.1283 0.3231 32 FE2 1s -0.0221 -0.0914 -0.2175 33 FE2 1s 0.0574 -0.0916 -0.4384 34 FE2 1s 0.0266 -1.1775 -3.9907 35 FE2 1s 0.0173 -0.1171 -0.4258 36 FE2 2px 0.1161 0.0266 0.0044 37 FE2 2px 0.9352 0.2137 0.0359 38 FE2 2px -1.1775 -0.2592 -0.0466 39 FE2 2px 1.2740 0.0935 0.0771 40 FE2 2px 0.3876 0.0154 0.0270 41 FE2 2pz -0.0036 -0.0183 -0.0498 42 FE2 2pz -0.0289 -0.1477 -0.4013 43 FE2 2pz 0.0325 0.1960 0.5401 44 FE2 2pz 0.0609 -0.5001 -1.6607 45 FE2 2pz 0.0353 -0.3701 -1.3005 46 FE2 3d0 -0.0013 0.0089 0.0302 47 FE2 3d0 0.0083 -0.0487 -0.1754 48 FE2 3d0 0.0785 -0.1155 -0.3899 49 FE2 3d1+ -0.0149 -0.0278 0.0085 50 FE2 3d1+ 0.0616 0.0310 -0.0108 51 FE2 3d1+ 0.3658 -0.1091 0.0434 52 FE2 3d2+ -0.0562 0.0009 -0.0060 53 FE2 3d2+ 0.1467 -0.0328 0.0216 54 FE2 3d2+ 0.5145 -0.0583 0.0772 55 FE2 4f0 -0.0002 0.0014 0.0067 56 FE2 4f1+ -0.0051 0.0056 -0.0019 57 FE2 4f2+ -0.0145 0.0088 -0.0033 58 FE2 4f3+ 0.0004 0.0015 0.0032 59 H1 1s 0.0755 0.0318 0.0276 60 H1 1s 0.2289 -0.2109 0.0433 61 H23 1s -0.0980 -0.0008 0.0399 62 H23 1s -0.2473 0.1508 -0.1655 63 O1 1s -0.2119 0.6869 -0.3340 64 O1 1s -0.4329 1.0042 -0.5507 65 O1 2px 0.1084 0.0781 -0.0007 66 O1 2px -0.3013 -0.1115 0.0271 67 O1 2px -0.2321 0.1971 0.0301 68 O1 2pz -0.0201 -0.0127 -0.0087 69 O1 2pz 0.3135 0.0260 -0.0764 70 O1 2pz 0.6515 -0.0349 -0.2322 71 O1 3d0 -0.0579 -0.4881 -0.1255 72 O1 3d1+ -0.2761 0.0783 0.2859 73 O1 3d2+ 0.0163 -0.3362 -0.0544 74 O23 1s 0.3004 -0.7004 0.0024 75 O23 1s 0.5888 -1.0247 -0.0572 76 O23 2px 0.0624 0.0133 -0.0046 77 O23 2px -0.1633 0.0435 -0.0569 78 O23 2px -0.0822 -0.0894 -0.1036 79 O23 2py 0.1126 0.0764 -0.0133 80 O23 2py -0.2915 -0.1492 -0.0599 81 O23 2py -0.2046 0.1527 -0.2742 82 O23 2pz 0.0148 -0.0027 -0.0299 83 O23 2pz -0.2843 -0.0788 -0.1512 84 O23 2pz -0.7550 -0.2262 -0.6083 85 O23 3d2- 0.2004 -0.1739 -0.1458 86 O23 3d1- 0.1326 -0.1148 -0.5001 87 O23 3d0 0.1844 0.3358 -0.5080 88 O23 3d1+ -0.6665 -0.1286 -0.3331 89 O23 3d2+ 0.2428 -0.7659 0.3868 90 N12 1s 0.0013 0.0004 -0.0018 91 N12 2px 0.0348 0.0105 -0.0592 92 N12 2px 0.0055 -0.0357 -0.0437 93 N12 2py -0.0098 -0.0244 -0.0979 94 N12 2py -0.0071 -0.0323 -0.0591 95 N12 2pz 0.0023 0.0070 -0.0578 96 N12 2pz -0.0365 -0.0887 0.0174 97 N3 1s -0.0010 -0.0006 -0.0011 98 N3 2px -0.0071 0.0263 0.0599 99 N3 2px 0.0035 -0.0159 0.0408 100 N3 2pz 0.0058 -0.0261 -0.0218 101 N3 2pz 0.0255 0.0812 -0.0222 102 N45 1s -0.0002 0.0025 0.0031 103 N45 2px 0.0068 0.0316 0.0367 104 N45 2px -0.2297 -0.0185 0.0375 105 N45 2py 0.0366 0.0337 0.0684 106 N45 2py 0.1625 0.0311 0.1252 107 N45 2pz -0.0338 -0.0406 -0.0451 108 N45 2pz -0.0073 0.0442 -0.0608 109 N6 1s 0.0010 -0.0008 0.0020 110 N6 2px 0.0364 0.0047 -0.0410 111 N6 2px -0.0016 -0.0392 -0.0487 112 N6 2pz 0.0287 0.0169 -0.0258 113 N6 2pz 0.0433 -0.0654 -0.0124 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2140 -2.9640 -1.5280 -0.9029 -0.8311 -0.7783 -0.7731 -0.7332 -0.7137 -0.8826 1 FE1 2py -0.0001 0.1108 -0.0047 0.0063 -0.0016 -0.0091 0.0033 0.0055 -0.0007 0.0002 2 FE1 2py -0.0007 0.7329 -0.0329 0.0445 -0.0113 -0.0646 0.0234 0.0387 -0.0046 0.0014 3 FE1 2py -0.0001 0.3970 -0.0117 0.0194 -0.0107 -0.0335 0.0067 0.0480 -0.0070 -0.0011 4 FE1 2py -0.0040 0.0063 0.0166 -0.0106 0.0458 0.0573 -0.0717 0.0005 0.0040 -0.0105 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0112 -0.0321 0.1006 0.0602 -0.2423 0.0330 0.0136 6 FE1 3d2- -0.0002 0.0006 -0.0091 0.0159 0.0076 0.0000 0.0573 -0.0236 -0.0033 -0.8154 7 FE1 3d2- -0.0001 0.0007 -0.0065 0.0037 0.0054 0.0120 0.0447 -0.0344 -0.0004 -0.2504 8 FE1 3d2- 0.0036 -0.0006 -0.0054 0.0306 0.0700 -0.0172 -0.0233 -0.0813 0.0186 0.0012 9 FE1 3d1- 0.0000 0.0002 -0.0133 0.0434 -0.0042 -0.0156 0.0292 -0.0498 0.0078 0.3089 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0202 -0.0045 -0.0008 0.0233 -0.0670 0.0104 0.1060 11 FE1 3d1- -0.0009 0.0001 0.0040 -0.0080 -0.0468 0.0638 0.1048 -0.2145 0.0240 0.0301 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0001 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0010 -0.0004 0.0001 -0.0020 -0.0010 0.0005 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0002 -0.0001 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0002 -0.0045 0.0064 -0.0093 0.0070 -0.0049 0.0010 0.0002 -0.0008 16 FE2 2py -0.7495 -0.0011 -0.0318 0.0461 -0.0670 0.0505 -0.0352 0.0070 0.0018 -0.0062 17 FE2 2py -0.3818 -0.0006 -0.0079 0.0110 -0.0466 0.0199 -0.0026 0.0096 -0.0009 -0.0012 18 FE2 2py 0.0035 0.0001 0.0311 -0.0629 0.0543 -0.0750 0.1087 -0.0676 -0.0077 0.0270 19 FE2 2py 0.0002 0.0000 -0.0012 0.0095 0.2539 -0.0958 -0.0852 0.0129 0.0075 -0.0103 20 FE2 3d2- -0.0011 0.0002 -0.0129 0.0355 0.0676 0.0745 -0.0285 0.0322 -0.0118 0.0340 21 FE2 3d2- 0.0001 -0.0001 -0.0102 0.0198 0.0628 0.0396 -0.0210 0.0241 -0.0071 0.0053 22 FE2 3d2- -0.0044 -0.0008 -0.0014 0.0173 0.0752 0.0474 0.0088 -0.0905 0.0056 0.0045 23 FE2 3d1- 0.0027 0.0001 0.0204 -0.0892 -0.0715 -0.0197 0.0802 0.0027 -0.0094 -0.0690 24 FE2 3d1- 0.0017 0.0005 0.0160 -0.0508 -0.0799 0.0026 0.0573 0.0025 -0.0066 -0.0099 25 FE2 3d1- 0.0003 -0.0004 0.0064 -0.0435 -0.1782 0.0615 0.1312 -0.0698 -0.0144 0.0297 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0003 0.0003 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0009 0.0025 0.0006 0.0010 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0003 -0.0005 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1632 -0.3178 0.0179 -0.0320 -0.0635 -0.0354 0.0142 0.0055 30 H23 1s -0.0033 0.0008 -0.0179 -0.1341 -0.1344 -0.0309 -0.0247 0.1197 -0.0200 -0.0013 31 O1 2py -0.0006 0.0006 0.0039 -0.0782 0.1531 0.2960 0.3430 0.2326 0.2521 0.0490 32 O1 2py -0.0010 0.0012 0.0011 -0.0596 0.1158 0.2438 0.2817 0.2082 0.2124 0.0496 33 O1 2py -0.0005 -0.0003 0.0008 -0.0157 -0.1067 0.0383 0.0682 0.1809 0.0434 0.0063 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0014 0.0019 0.0018 0.0033 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0010 -0.0014 -0.0018 -0.0012 -0.0014 36 O23 1s -0.0038 0.0061 0.6236 -0.0966 -0.0267 -0.0124 -0.0517 0.0108 0.0081 -0.0097 37 O23 1s 0.0091 -0.0072 -0.7398 0.1531 -0.0548 0.0319 0.1331 0.1150 -0.0472 0.0276 38 O23 2px 0.0029 -0.0032 0.0226 0.4023 -0.1191 -0.1503 -0.1102 0.0023 0.6698 -0.0439 39 O23 2px 0.0011 -0.0026 0.0044 0.3309 -0.1147 -0.1245 -0.0834 0.0137 0.5569 -0.0429 40 O23 2px 0.0002 -0.0002 0.0107 0.0653 -0.0150 -0.0189 -0.0239 -0.0269 0.1543 -0.0072 41 O23 2py 0.0037 -0.0044 0.0486 0.5568 0.0468 0.1611 0.2259 0.0597 -0.4193 0.0228 42 O23 2py 0.0005 -0.0021 0.0139 0.4663 -0.0168 0.1304 0.1916 0.0963 -0.3620 0.0262 43 O23 2py -0.0042 -0.0010 0.0219 0.0875 -0.2203 0.0044 0.0416 0.2263 -0.1321 0.0030 44 O23 2pz -0.0047 -0.0051 0.0037 -0.0310 -0.0206 -0.5603 0.5595 -0.1091 -0.0048 0.0700 45 O23 2pz -0.0064 -0.0048 0.0062 -0.0166 0.0253 -0.4868 0.4282 -0.0537 -0.0033 0.0683 46 O23 2pz -0.0077 0.0012 0.0026 -0.0140 -0.1922 0.0808 0.2376 -0.2162 0.0103 0.0402 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0162 0.0003 -0.0007 -0.0020 -0.0009 -0.0042 0.0010 48 O23 3d1- -0.0015 -0.0017 0.0009 -0.0032 0.0042 -0.0033 -0.0035 0.0032 0.0020 -0.0020 49 O23 3d0 0.0007 -0.0008 0.0074 0.0165 -0.0019 0.0064 0.0008 0.0042 -0.0015 -0.0024 50 O23 3d1+ -0.0013 -0.0015 0.0001 -0.0021 0.0037 -0.0020 -0.0002 0.0026 -0.0038 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0117 -0.0004 0.0009 0.0017 0.0001 -0.0064 0.0010 52 N12 1s -0.0001 0.0020 -0.0005 0.0018 0.0064 0.0437 0.0261 -0.1291 0.0183 0.0035 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0042 -0.0191 -0.1115 -0.0617 0.3246 -0.0440 -0.0185 54 N12 2px -0.0014 -0.0011 0.0030 -0.0116 -0.0299 -0.1048 -0.0595 0.3280 -0.0517 -0.0139 55 N12 2py 0.0000 -0.0024 0.0004 -0.0075 -0.0329 -0.1871 -0.1117 0.5535 -0.0797 -0.0203 56 N12 2py -0.0004 -0.0037 -0.0040 -0.0028 -0.0395 -0.2430 -0.1363 0.6951 -0.0965 -0.0404 57 N12 2pz 0.0000 -0.0022 -0.0001 -0.0049 -0.0293 -0.1617 -0.0926 0.4594 -0.0644 -0.0123 58 N12 2pz 0.0001 -0.0023 -0.0019 0.0001 -0.0132 -0.1793 -0.1297 0.5489 -0.0761 -0.0379 59 N3 2py 0.0000 0.0001 0.0003 -0.0002 0.0001 0.0031 -0.0019 -0.0033 0.0019 0.0057 60 N3 2py 0.0008 -0.0009 -0.0047 0.0087 0.0080 -0.0322 -0.0157 0.0626 -0.0100 -0.0083 61 N45 1s -0.0021 0.0000 -0.0007 0.0137 0.1294 -0.0320 -0.0346 -0.0084 0.0058 -0.0046 62 N45 2px 0.0015 0.0000 0.0004 -0.0324 -0.3236 0.0839 0.0813 0.0245 -0.0118 0.0109 63 N45 2px 0.0036 0.0004 0.0011 -0.0300 -0.3222 0.0593 0.0713 0.0431 -0.0109 0.0103 64 N45 2py 0.0024 0.0000 0.0012 -0.0563 -0.5550 0.1356 0.1433 0.0382 -0.0256 0.0198 65 N45 2py 0.0058 -0.0002 -0.0044 -0.0602 -0.7106 0.1835 0.1741 0.0485 -0.0328 0.0286 66 N45 2pz -0.0023 0.0000 -0.0005 0.0439 0.4561 -0.1115 -0.1097 -0.0307 0.0183 -0.0142 67 N45 2pz -0.0013 0.0001 -0.0039 0.0567 0.4875 -0.1364 -0.1710 -0.0107 0.0297 -0.0280 68 N6 2py 0.0000 0.0000 0.0003 0.0000 0.0036 -0.0048 0.0014 -0.0013 0.0019 0.0004 69 N6 2py -0.0007 -0.0005 -0.0030 -0.0028 -0.0657 0.0384 0.0227 -0.0121 -0.0027 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1612 -0.8335 -0.9946 -0.1615 -0.1314 -0.0815 -0.0542 -0.0285 -0.0196 -0.0141 1 FE1 2py -0.0007 0.0016 -0.0001 -0.0019 0.0017 -0.0024 -0.0005 0.0010 0.0005 0.0004 2 FE1 2py -0.0048 0.0118 -0.0009 -0.0136 0.0122 -0.0174 -0.0040 0.0074 0.0038 0.0033 3 FE1 2py -0.0018 -0.0061 -0.0021 0.0079 -0.0003 -0.0155 0.0015 0.0107 0.0075 -0.0021 4 FE1 2py 0.0036 -0.0310 0.0415 -0.2846 0.0790 0.5105 0.2054 -0.2189 -0.1320 0.1545 5 FE1 2py -0.0058 0.0579 -0.0057 0.1957 -2.3039 -0.2081 -1.1999 -0.2544 -0.2083 0.3676 6 FE1 3d2- 0.0046 -0.3310 -0.0679 0.0140 0.0018 0.0147 0.0187 0.0039 -0.0017 -0.0488 7 FE1 3d2- 0.0020 -0.0921 -0.0266 0.0141 -0.0117 -0.0231 -0.0147 -0.0118 -0.0070 -0.0297 8 FE1 3d2- -0.0010 0.0495 0.0384 -0.0686 0.2768 0.4555 0.3755 0.4398 0.1862 -0.0426 9 FE1 3d1- -0.0238 -0.8271 0.0316 0.0058 0.0220 0.0212 0.0288 0.0043 0.0036 0.0465 10 FE1 3d1- -0.0109 -0.2589 0.0092 0.0177 -0.0017 -0.0103 0.0014 0.0036 0.0040 0.0329 11 FE1 3d1- -0.0001 0.1045 -0.0482 0.0611 0.3094 -0.2384 0.0280 -0.1040 -0.0418 -0.0854 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0005 -0.0001 0.0018 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0002 -0.0004 15 FE2 2py -0.0004 0.0001 0.0021 -0.0035 -0.0004 -0.0018 -0.0017 0.0035 0.0019 0.0033 16 FE2 2py -0.0032 0.0008 0.0153 -0.0255 -0.0027 -0.0130 -0.0125 0.0258 0.0137 0.0239 17 FE2 2py 0.0010 -0.0012 -0.0086 0.0070 -0.0104 -0.0029 -0.0038 -0.0005 0.0035 0.0200 18 FE2 2py 0.0067 0.0343 -0.0421 -0.2385 0.2387 0.3426 0.3277 0.0147 -0.0230 -0.3423 19 FE2 2py 0.0022 -0.0083 0.0631 1.5940 1.4095 -1.0772 0.0534 1.5061 0.6058 -0.5117 20 FE2 3d2- -0.7447 0.0119 -0.5161 0.0076 0.0003 0.0488 -0.0286 -0.0173 -0.0077 0.0104 21 FE2 3d2- -0.1750 -0.0032 -0.1055 0.0119 0.0163 -0.0080 -0.0071 -0.0050 0.0018 -0.0077 22 FE2 3d2- 0.0116 0.0371 0.0381 -0.1023 -0.2830 0.2459 0.0389 0.1230 -0.0255 0.1618 23 FE2 3d1- -0.5149 0.0163 0.7456 0.0217 0.0239 -0.0048 -0.0331 -0.0172 -0.0094 -0.0059 24 FE2 3d1- -0.1219 0.0028 0.1581 -0.0212 0.0105 0.0440 -0.0056 -0.0130 -0.0046 0.0038 25 FE2 3d1- 0.0164 0.0404 -0.1188 0.2627 0.1561 -0.1667 0.0528 0.2672 0.0528 -0.0710 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0006 -0.0008 0.0019 0.0000 27 FE2 4f2- 0.0009 0.0001 0.0009 0.0004 0.0005 0.0010 -0.0009 -0.0019 -0.0012 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0007 0.0000 0.0001 0.0009 -0.0004 0.0015 0.0006 0.0007 29 H23 1s 0.0082 -0.0402 -0.0411 0.0014 0.0090 -0.0512 -0.0751 -0.0216 -0.0138 -0.0440 30 H23 1s 0.0079 -0.0744 -0.0761 -0.2502 0.0392 0.6774 0.5863 -0.2272 -0.0590 0.1604 31 O1 2py 0.0598 -0.0122 0.0053 -0.0471 0.0333 0.0706 -0.0205 0.0906 -0.0210 -0.0370 32 O1 2py 0.0565 -0.0168 0.0041 -0.0059 0.0240 0.0930 -0.0160 0.1648 -0.0362 -0.0668 33 O1 2py 0.0058 -0.0452 -0.0407 -0.3077 0.1463 -0.2659 0.0726 -1.0818 0.0545 0.2483 34 O1 3d2- 0.0005 -0.0004 0.0004 -0.0014 0.0006 -0.0026 -0.0022 -0.0015 0.0015 0.0016 35 O1 3d1- 0.0002 0.0002 -0.0002 -0.0003 -0.0015 0.0014 -0.0039 0.0009 -0.0022 0.0058 36 O23 1s 0.0023 -0.0746 -0.0724 -0.0506 0.0290 -0.0761 -0.0805 0.0269 0.0066 -0.0114 37 O23 1s 0.0056 0.1260 0.0983 0.3407 -0.1652 0.0022 0.0753 -0.0195 -0.0310 -0.0053 38 O23 2px -0.0618 0.0535 0.0486 0.0081 -0.0034 -0.1326 -0.0600 -0.0599 -0.0970 -0.0249 39 O23 2px -0.0583 0.0680 0.0486 -0.0762 0.0288 -0.1062 -0.0637 -0.1082 -0.1950 -0.0450 40 O23 2px -0.0020 0.0419 0.0253 -0.2901 0.0150 1.5783 1.2331 0.2299 0.6678 0.3748 41 O23 2py 0.0181 0.0681 0.0948 -0.0906 0.0651 -0.0961 -0.1707 -0.0322 0.0191 -0.0981 42 O23 2py 0.0175 0.0835 0.0935 -0.1655 0.1016 -0.0268 -0.2039 -0.0870 0.0218 -0.1654 43 O23 2py 0.0070 -0.0173 -0.0405 -1.0329 0.3308 2.4122 2.5647 -0.7291 -0.4486 0.8992 44 O23 2pz -0.0383 0.0926 -0.1505 -0.0698 -0.0828 -0.0168 -0.0186 0.0954 0.0477 -0.0248 45 O23 2pz -0.0371 0.0964 -0.1308 -0.0984 -0.0908 0.0027 -0.0324 0.1169 0.0716 -0.0346 46 O23 2pz -0.0042 0.0989 -0.0968 -0.0928 -1.0280 0.0339 -0.4350 -0.9509 -0.5772 0.8999 47 O23 3d2- 0.0009 -0.0039 -0.0025 0.0038 -0.0022 0.0022 0.0035 -0.0030 -0.0025 0.0016 48 O23 3d1- -0.0003 -0.0051 0.0029 -0.0009 -0.0025 0.0015 -0.0003 0.0009 0.0034 -0.0005 49 O23 3d0 -0.0006 0.0020 0.0029 -0.0068 0.0027 -0.0038 0.0002 0.0033 0.0017 0.0045 50 O23 3d1+ -0.0003 -0.0030 0.0017 -0.0003 0.0002 -0.0013 0.0045 0.0020 -0.0037 -0.0050 51 O23 3d2+ 0.0000 0.0019 0.0020 -0.0038 0.0020 -0.0040 -0.0040 0.0026 -0.0018 0.0002 52 N12 1s -0.0018 0.0203 -0.0014 -0.0107 0.0133 -0.0068 0.0028 -0.0003 -0.0004 0.0084 53 N12 2px 0.0038 -0.0589 0.0015 -0.0011 0.0418 -0.0231 0.0174 -0.0530 0.0044 0.1983 54 N12 2px 0.0037 -0.0983 -0.0080 0.0051 0.1293 -0.1695 -0.0309 -0.2422 -0.0678 0.6189 55 N12 2py 0.0063 -0.1059 0.0050 0.0196 -0.0051 0.0346 0.0337 -0.0055 -0.0025 -0.0191 56 N12 2py 0.0069 -0.2011 0.0068 -0.0453 0.2119 0.1592 0.1558 -0.0841 -0.0145 -0.0141 57 N12 2pz 0.0041 -0.0880 0.0036 -0.0048 0.0263 0.0390 0.0282 0.0512 0.0056 -0.1824 58 N12 2pz 0.0058 -0.1649 0.0174 -0.0756 0.1754 0.1975 0.1384 0.1364 0.0315 -0.5370 59 N3 2py -0.0001 -0.0019 0.0011 0.0097 -0.0342 0.0298 -0.0012 0.0235 0.0074 -0.1305 60 N3 2py 0.0001 -0.0150 0.0096 -0.0272 0.0105 0.2079 0.1049 0.1403 0.0261 -0.3822 61 N45 1s -0.0025 -0.0006 0.0285 -0.0260 -0.0044 -0.0039 0.0035 0.0126 0.0083 0.0068 62 N45 2px 0.0021 -0.0003 -0.0804 -0.0481 -0.0471 -0.0824 0.1387 -0.0926 0.2964 -0.0451 63 N45 2px 0.0047 -0.0096 -0.0975 -0.1652 -0.0847 -0.2824 0.4575 -0.3067 0.9348 -0.2228 64 N45 2py 0.0104 0.0014 -0.1402 0.0405 -0.0033 0.0563 0.0750 -0.1991 -0.2646 -0.0760 65 N45 2py 0.0111 0.0035 -0.2166 -0.1046 -0.0567 0.1880 0.3173 -0.6533 -0.8313 -0.3277 66 N45 2pz -0.0107 -0.0003 0.1126 0.0046 -0.0143 -0.1368 0.2064 -0.1287 -0.0376 -0.1269 67 N45 2pz -0.0090 -0.0144 0.1742 0.0292 0.0288 -0.2801 0.6178 -0.3997 -0.0876 -0.4019 68 N6 2py 0.0033 0.0009 -0.0001 0.0655 0.0468 0.1324 -0.1064 -0.1917 0.1047 -0.0430 69 N6 2py 0.0012 0.0098 -0.0219 0.1018 0.0711 0.4542 -0.2983 -0.5772 0.3228 -0.1194 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0096 0.0293 0.0362 0.0744 0.0811 0.1117 0.1471 0.1942 0.2315 0.2549 1 FE1 2py 0.0032 0.0011 -0.0011 0.0036 -0.0021 -0.0021 -0.0145 -0.0092 0.0035 0.0012 2 FE1 2py 0.0236 0.0083 -0.0083 0.0264 -0.0155 -0.0154 -0.1055 -0.0674 0.0252 0.0089 3 FE1 2py -0.0141 0.0011 -0.0134 0.0332 -0.0259 -0.0058 -0.0870 -0.0558 0.0487 0.0193 4 FE1 2py 0.2667 -0.0399 0.4310 -0.7174 0.4952 0.2668 1.3135 0.6580 -0.7934 -0.4514 5 FE1 2py 1.7047 0.3682 0.2102 -0.3010 0.7107 -0.7812 -0.5046 -0.2720 0.6327 0.1783 6 FE1 3d2- -0.0161 -0.0148 0.0322 -0.0067 0.0025 0.0016 -0.0324 -0.0315 0.0314 -0.0880 7 FE1 3d2- -0.0222 -0.0159 0.0585 -0.0063 0.0077 -0.0177 0.0073 0.0255 0.0632 -0.1275 8 FE1 3d2- 0.1331 0.1259 -0.9593 0.2193 -0.3085 0.2737 0.3983 -0.0555 -0.6226 2.7452 9 FE1 3d1- 0.0213 0.0086 -0.0017 0.0024 0.0019 -0.0138 -0.0472 -0.0045 0.0300 0.0831 10 FE1 3d1- 0.0142 0.0120 -0.0308 0.0153 -0.0080 -0.0132 0.0409 0.0380 -0.0039 0.1024 11 FE1 3d1- -0.3294 -0.1464 0.6946 -0.1238 0.1975 -0.0356 -0.0799 0.3898 0.5802 -1.9991 12 FE1 4f3- 0.0006 -0.0015 0.0003 0.0000 0.0017 0.0002 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0013 0.0005 0.0009 -0.0004 -0.0002 0.0000 -0.0011 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0010 -0.0001 0.0010 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0047 0.0005 -0.0054 -0.0063 -0.0041 0.0167 -0.0060 0.0012 0.0010 -0.0063 16 FE2 2py 0.0347 0.0040 -0.0401 -0.0467 -0.0301 0.1235 -0.0447 0.0086 0.0077 -0.0471 17 FE2 2py 0.0286 -0.0007 -0.0116 -0.0305 -0.0269 0.0768 -0.0353 0.0165 0.0245 -0.0284 18 FE2 2py -0.7071 -0.0282 0.1152 0.8667 0.2276 -1.5631 0.5527 -0.3885 -0.5362 0.4880 19 FE2 2py -0.1211 0.0367 -1.4385 0.1242 -0.3782 0.4138 0.3975 0.6188 -0.0491 0.1832 20 FE2 3d2- -0.0157 -0.0047 -0.0203 0.0027 -0.0336 0.0369 0.0349 -0.0734 0.0358 0.0032 21 FE2 3d2- -0.0316 -0.0086 -0.0228 0.0239 -0.0418 0.0073 0.0611 -0.0442 0.0495 0.0367 22 FE2 3d2- 0.6752 0.1595 0.6861 -0.4130 1.0597 -0.7496 -1.2886 1.8393 -0.7481 -0.9058 23 FE2 3d1- -0.0146 -0.0013 0.0124 0.0117 0.0050 -0.0278 0.0282 -0.0736 -0.0050 0.0139 24 FE2 3d1- -0.0062 -0.0051 -0.0290 -0.0022 -0.0455 0.0626 0.0007 -0.0644 0.0248 -0.0123 25 FE2 3d1- 0.2923 0.1053 0.2527 -0.3374 0.7997 -0.3785 -0.5923 1.3720 -0.8427 -0.7342 26 FE2 4f3- 0.0004 0.0007 0.0011 -0.0004 0.0011 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0003 0.0010 -0.0015 0.0009 -0.0005 -0.0019 0.0015 28 FE2 4f1- -0.0001 -0.0001 -0.0008 0.0006 -0.0016 0.0011 -0.0007 0.0017 0.0022 0.0012 29 H23 1s 0.0087 0.0087 -0.0427 -0.0327 0.0357 0.0143 0.0001 -0.1551 -0.2299 -0.0979 30 H23 1s -0.2052 0.0108 0.0661 -0.0939 0.1437 0.2313 -0.0632 -2.0614 -3.4096 -1.0180 31 O1 2py 0.0652 0.0649 -0.0674 0.0221 0.0416 0.0289 0.0059 -0.0964 0.1000 -0.0943 32 O1 2py 0.1000 0.1403 -0.1672 0.0899 0.1043 0.0663 0.0645 -0.2176 0.2733 -0.2376 33 O1 2py -1.1225 -1.0328 1.0053 -0.4717 -1.6695 0.3201 -0.0973 -0.8168 0.2084 -0.7565 34 O1 3d2- 0.0000 -0.0037 0.0009 -0.0030 -0.0093 0.0054 -0.0074 -0.0110 0.0057 -0.0086 35 O1 3d1- -0.0020 -0.0032 -0.0039 -0.0012 -0.0007 0.0063 0.0067 -0.0012 -0.0001 0.0072 36 O23 1s 0.0657 0.0186 -0.0457 -0.0145 -0.0008 0.0367 -0.0632 -0.0792 -0.0297 -0.0438 37 O23 1s -0.1499 -0.0453 0.2508 0.0781 0.1581 -0.4500 0.7096 0.6758 0.3966 0.2996 38 O23 2px -0.0802 0.0965 0.0428 0.0689 0.1088 0.0333 0.0247 -0.0009 -0.2566 0.0519 39 O23 2px -0.1456 0.2386 0.1475 0.1892 0.3625 0.1045 0.0423 -0.0458 -0.8039 0.1405 40 O23 2px 0.7041 -0.9679 -0.4433 -1.5328 -0.7951 -1.4665 -0.2289 0.1436 -2.0767 0.3475 41 O23 2py 0.0531 -0.0318 -0.0978 -0.0756 0.0342 -0.0671 0.0396 -0.1738 -0.2813 -0.0854 42 O23 2py 0.0940 -0.0780 -0.1697 -0.2248 0.1087 -0.1945 0.1740 -0.4723 -0.9161 -0.2279 43 O23 2py -1.7114 0.2054 1.6701 1.1391 0.0738 1.4148 -0.3969 -1.7177 -2.6222 -1.0043 44 O23 2pz -0.1082 -0.0122 -0.1353 0.0387 -0.0816 0.0809 0.0056 0.1554 -0.0594 -0.1361 45 O23 2pz -0.1483 -0.0133 -0.3203 0.1418 -0.2536 0.1660 0.0245 0.3560 -0.1491 -0.3247 46 O23 2pz 2.0182 0.0411 3.3023 -3.0653 2.8255 0.2139 -0.7842 0.6061 0.5451 -2.1773 47 O23 3d2- -0.0045 0.0024 0.0023 0.0021 0.0032 0.0074 -0.0024 -0.0116 -0.0189 -0.0059 48 O23 3d1- -0.0054 0.0033 -0.0050 0.0092 -0.0065 -0.0077 -0.0042 0.0027 -0.0017 0.0000 49 O23 3d0 0.0067 0.0020 0.0001 0.0002 -0.0007 0.0031 -0.0135 0.0141 -0.0002 0.0169 50 O23 3d1+ 0.0004 -0.0062 -0.0006 0.0094 -0.0005 -0.0104 -0.0100 0.0029 -0.0011 -0.0075 51 O23 3d2+ 0.0009 0.0056 0.0007 0.0078 0.0008 0.0117 -0.0060 -0.0069 0.0192 -0.0066 52 N12 1s 0.0209 0.0075 -0.0026 0.0025 0.0085 -0.0271 -0.0833 -0.0436 0.0105 0.0146 53 N12 2px 0.0223 -0.2085 -0.0927 0.1593 0.1497 0.0045 0.0233 0.0033 -0.0088 -0.0938 54 N12 2px 0.0218 -0.6767 -0.0395 0.5750 0.6808 -0.0026 0.4474 0.3451 0.0951 -1.4259 55 N12 2py -0.2522 0.1127 -0.0718 -0.2235 0.0496 -0.0261 -0.0394 0.0163 0.0041 0.0039 56 N12 2py -0.7738 0.3355 -0.1054 -0.9666 0.2262 -0.0183 0.4496 0.4444 -0.0328 -0.1296 57 N12 2pz 0.0954 -0.0401 0.1514 0.1180 -0.1604 0.0897 0.0168 -0.0146 -0.1049 0.0579 58 N12 2pz 0.2569 -0.1214 0.2673 0.5407 -0.8204 0.5559 0.8500 0.1742 -0.6813 0.8390 59 N3 2py -0.0772 -0.1746 -0.0162 -0.0220 0.1406 0.0960 -0.0414 -0.0045 0.0218 0.0829 60 N3 2py -0.2008 -0.5157 -0.2076 -0.0646 0.5070 0.4754 -0.1628 -0.1151 -0.0459 1.1749 61 N45 1s 0.0166 0.0047 -0.0489 -0.0263 -0.0166 0.0750 -0.0031 0.0240 -0.0155 -0.0122 62 N45 2px 0.0110 0.0759 0.0265 0.0382 0.1018 0.0320 0.0832 -0.0922 0.0220 0.0240 63 N45 2px -0.2134 0.2617 0.0010 0.4196 0.1823 -0.0200 0.8255 -1.0855 0.4085 0.5206 64 N45 2py 0.0413 -0.0242 -0.0720 -0.0021 -0.0415 -0.0671 -0.0173 0.0126 -0.0053 0.0177 65 N45 2py -0.0182 -0.1205 -0.1874 0.2321 -0.1293 -0.7615 0.0483 -0.0148 0.0408 0.2448 66 N45 2pz 0.0939 0.0325 -0.1931 0.0066 -0.0090 -0.0040 0.0379 0.0198 0.0802 0.0216 67 N45 2pz 0.3404 0.1038 -1.2413 0.0010 -0.5458 0.7237 0.3351 -0.3347 0.4428 0.2762 68 N6 2py 0.0131 0.0571 -0.0303 0.0727 0.0249 0.0165 -0.0706 0.0760 -0.0011 -0.0157 69 N6 2py 0.1537 0.2653 0.0096 0.2220 0.3219 -0.0400 -0.6531 0.8919 -0.2717 -0.3376 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2744 0.3575 0.7190 0.7917 0.8684 1.0020 1.1155 1.2009 1.2121 1.2280 1 FE1 2py -0.0013 -0.0183 0.0048 0.0170 0.0094 -0.0016 0.0020 0.0061 0.0022 -0.0019 2 FE1 2py -0.0094 -0.1337 0.0359 0.1274 0.0702 -0.0120 0.0150 0.0465 0.0170 -0.0145 3 FE1 2py 0.0056 -0.1427 -0.0162 -0.0726 -0.0233 0.0088 -0.0069 -0.0263 -0.0191 0.0127 4 FE1 2py -0.9416 2.3202 0.3350 0.2482 -0.1585 -0.1756 0.1915 -0.3023 0.3012 -0.0789 5 FE1 2py 0.2949 1.1866 -0.3721 -0.5531 -0.2987 0.2231 -0.0529 0.2797 -0.3334 0.1011 6 FE1 3d2- 0.0412 0.0120 -0.0495 -0.0093 -0.0817 0.4562 0.2074 -0.0722 0.1029 -0.0358 7 FE1 3d2- 0.0381 0.0199 0.1132 0.1748 0.2351 -0.9722 -0.4692 0.1328 -0.2043 0.0711 8 FE1 3d2- -0.9889 -0.8748 0.2297 -0.1994 -0.4234 1.2314 0.5351 0.0274 -0.2476 0.1356 9 FE1 3d1- 0.0330 0.0063 -0.0332 -0.1922 0.0550 -0.2811 -0.0409 -0.1404 0.1951 -0.0761 10 FE1 3d1- 0.0186 0.0478 0.1137 0.5795 -0.0100 0.5514 0.0581 0.2758 -0.4353 0.1724 11 FE1 3d1- 0.2011 -2.2300 -0.4312 -0.7816 -0.1718 -0.7207 -0.2194 0.1106 0.2028 -0.1423 12 FE1 4f3- -0.0002 -0.0002 -0.0002 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0001 -0.0005 13 FE1 4f2- -0.0018 -0.0040 -0.0007 -0.0008 -0.0015 0.0015 -0.0010 -0.0005 -0.0019 0.0010 14 FE1 4f1- 0.0000 -0.0029 0.0007 -0.0025 0.0014 -0.0004 0.0016 0.0011 -0.0017 0.0006 15 FE2 2py -0.0140 0.0130 -0.0188 0.0046 0.0060 -0.0058 0.0026 0.0063 0.0010 -0.0012 16 FE2 2py -0.1041 0.0965 -0.1421 0.0347 0.0460 -0.0442 0.0200 0.0487 0.0075 -0.0094 17 FE2 2py -0.0657 0.0708 0.0923 -0.0238 -0.0324 0.0213 -0.0357 -0.0462 0.0061 0.0053 18 FE2 2py 0.7206 -2.0834 -0.4060 -0.1817 0.0777 0.1471 0.4538 -0.0454 0.1149 -0.0440 19 FE2 2py 1.0509 -0.7739 0.6599 0.1071 -0.3395 0.1344 -0.2706 -0.1096 -0.3285 0.1059 20 FE2 3d2- 0.0407 0.0189 0.0284 0.1281 -0.4187 -0.2020 0.2485 0.1085 -0.0116 -0.0163 21 FE2 3d2- 0.0159 -0.0159 -0.2088 -0.2372 1.0224 0.4555 -0.5917 -0.2684 0.0506 0.0357 22 FE2 3d2- -1.1484 -0.0058 0.1390 0.0298 -1.4775 -0.3544 0.2007 0.6580 0.3303 -0.2567 23 FE2 3d1- -0.0324 -0.0192 -0.1892 0.1238 -0.2580 0.0521 -0.3857 -0.0980 0.1647 -0.0525 24 FE2 3d1- -0.0409 0.0563 0.6229 -0.3326 0.5232 -0.0872 0.9251 0.2276 -0.4215 0.1355 25 FE2 3d1- 1.3539 -1.8453 -0.9590 0.2100 -0.6783 -0.2247 -0.2439 0.3324 0.5098 -0.2870 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0009 0.0017 0.0036 27 FE2 4f2- 0.0033 -0.0016 -0.0017 -0.0005 0.0018 -0.0009 0.0024 0.0024 0.0019 -0.0013 28 FE2 4f1- -0.0020 0.0023 0.0020 -0.0015 -0.0001 -0.0017 -0.0026 -0.0008 0.0014 -0.0009 29 H23 1s -0.0209 -0.0002 -0.1365 0.2560 0.0804 0.0667 -0.6027 0.8653 -0.9931 0.2420 30 H23 1s -1.0671 -0.3445 0.1388 -0.3244 0.3257 -0.4512 1.5970 -1.8134 2.2761 -0.6239 31 O1 2py -0.0231 -0.0056 -0.0787 0.1754 -0.0929 0.1027 0.0335 -0.0116 -0.0388 -0.0138 32 O1 2py 0.0030 -0.0147 0.0818 -0.1855 0.0656 -0.0912 -0.0693 -0.0288 0.0147 0.0542 33 O1 2py 0.0800 0.0144 -0.2130 0.2083 0.9335 -0.4601 -0.1064 -0.2547 0.1767 -0.2228 34 O1 3d2- -0.0112 -0.0072 -0.0123 0.0307 -0.0485 0.0429 0.0031 0.0057 0.0068 -0.0069 35 O1 3d1- -0.0034 0.0088 -0.0212 -0.0070 -0.0289 -0.0487 -0.0151 0.0004 -0.0027 -0.0169 36 O23 1s -0.1095 -0.0584 -0.0163 0.0256 0.0060 0.0306 -0.2343 0.0556 -0.1132 0.0392 37 O23 1s 1.7388 0.8225 -0.2685 0.3409 0.1760 -0.0256 -0.1172 0.1841 -0.2842 0.0602 38 O23 2px -0.0080 -0.0037 0.1093 -0.2036 0.1095 -0.1340 -0.0061 0.0746 -0.1809 -0.0218 39 O23 2px -0.0235 0.0670 -0.0232 0.0612 -0.0765 0.0380 0.3655 -0.0079 0.2890 -0.0045 40 O23 2px -1.6960 -0.7179 0.2145 -0.1755 -0.7756 0.2424 0.8458 -0.3955 0.5682 -0.4655 41 O23 2py -0.0682 -0.0401 0.0368 -0.0166 0.0002 -0.0336 0.0593 0.1363 -0.2626 0.1044 42 O23 2py -0.0318 0.0639 0.1130 -0.2412 -0.0068 -0.1034 0.4933 -0.1222 0.3405 -0.1862 43 O23 2py -2.7821 -0.9935 -0.0305 0.0833 0.5577 -0.5182 1.2486 -1.0397 1.7347 -0.3534 44 O23 2pz -0.1115 0.2496 -0.0867 -0.0613 0.0347 0.1580 -0.1427 -0.1435 0.0808 -0.0268 45 O23 2pz -0.3256 0.8255 -0.0698 -0.0331 -0.0542 0.0073 -0.2477 -0.1320 0.3269 -0.0979 46 O23 2pz -0.4950 1.0651 -0.7763 -0.3306 -0.6990 -0.9809 -0.1335 0.4212 0.1572 -0.2111 47 O23 3d2- 0.0054 0.0045 -0.0338 0.0653 -0.0213 0.0449 -0.1012 0.1231 -0.1123 0.0295 48 O23 3d1- 0.0033 -0.0067 0.0249 0.0144 -0.0142 -0.0545 0.0711 0.0691 -0.0667 0.0363 49 O23 3d0 -0.0129 -0.0067 0.0067 -0.0194 0.0484 -0.0382 -0.0074 -0.0663 0.0838 -0.0214 50 O23 3d1+ 0.0054 -0.0137 0.0384 0.0163 0.0241 0.0231 0.0582 0.0305 -0.0546 -0.0102 51 O23 3d2+ -0.0157 -0.0092 0.0058 -0.0031 -0.0415 0.0219 0.0617 -0.0624 0.0759 -0.0122 52 N12 1s 0.0386 0.0852 0.0400 0.1397 0.0603 -0.0187 -0.0011 -0.0186 0.0266 -0.0091 53 N12 2px 0.0485 0.0310 -0.1378 -0.4586 -0.1876 -0.0771 -0.1009 0.2774 0.0451 0.2038 54 N12 2px 0.1263 0.0193 0.1199 0.4883 0.2205 -0.3876 -0.0793 -0.2004 0.1410 -0.1732 55 N12 2py 0.0179 0.0668 -0.1663 -0.5545 -0.2827 0.0468 -0.0398 0.1381 -0.2939 -0.0362 56 N12 2py -0.4720 -0.1244 0.4257 1.1672 0.3426 -0.2337 -0.0190 -0.0920 0.2127 0.0003 57 N12 2pz 0.0899 0.1007 -0.2042 -0.5090 -0.1886 0.1952 0.0100 -0.0030 -0.2314 0.1049 58 N12 2pz -0.3372 0.5797 0.4077 0.9903 0.3639 0.0283 0.0619 -0.1301 0.1721 -0.0408 59 N3 2py -0.0321 0.0144 0.0365 0.1177 0.0232 0.0825 0.0595 -0.1042 -0.0492 0.1722 60 N3 2py -0.3474 -0.0560 0.1122 0.1650 -0.0171 0.2231 0.0645 0.0913 -0.0842 -0.0382 61 N45 1s 0.0842 -0.0491 -0.1431 0.0295 0.0443 -0.0197 0.0285 0.0119 0.0148 -0.0050 62 N45 2px 0.0587 0.0237 0.4829 -0.1186 -0.0515 0.1794 -0.2580 0.3652 0.0522 -1.1279 63 N45 2px -0.0077 0.1647 -0.5103 0.0329 0.5347 0.0529 0.1128 -0.4761 -0.0271 0.9022 64 N45 2py 0.0629 -0.0426 0.5684 -0.1204 -0.1949 0.2144 -0.3301 0.0646 0.0679 0.4386 65 N45 2py -0.4786 -0.1367 -1.2421 0.1738 0.3874 -0.0090 0.0726 -0.0773 0.2009 -0.3982 66 N45 2pz -0.1476 0.0242 -0.5448 0.0415 0.2216 -0.0141 0.3227 0.6470 0.1428 -0.2905 67 N45 2pz -0.0972 0.5876 1.1147 -0.1571 -0.1025 0.1118 -0.1365 -0.5401 -0.4135 0.3540 68 N6 2py -0.0145 -0.0322 -0.1347 0.0418 -0.0541 -0.0538 0.0543 -0.5492 -0.6152 -0.3119 69 N6 2py -0.2228 -0.1868 -0.1721 0.0557 -0.2663 -0.0473 -0.0608 0.5797 0.5861 0.1731 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2601 1.2654 1.2905 1.3001 1.3145 1.3197 1.3384 1.4283 1.4663 2.2205 1 FE1 2py 0.0009 -0.0005 -0.0066 -0.0037 -0.0004 0.0058 0.0051 0.0385 0.0098 -0.0443 2 FE1 2py 0.0072 -0.0037 -0.0504 -0.0284 -0.0029 0.0446 0.0388 0.2962 0.0745 -0.3512 3 FE1 2py 0.0003 0.0069 0.0496 0.0435 0.0037 -0.0615 -0.0167 -0.2618 -0.0182 0.4331 4 FE1 2py -0.0884 -0.0418 -0.1267 -0.1529 0.0153 0.3084 -0.1121 0.7204 -1.0602 -0.9205 5 FE1 2py 0.0694 0.0545 0.0988 -0.2950 -0.1642 -0.2251 -0.1856 0.0708 0.1601 -0.2702 6 FE1 3d2- -0.0641 0.0017 -0.2458 -0.1185 -0.0451 -0.0535 0.0779 0.0087 -0.0318 -0.0237 7 FE1 3d2- 0.1166 -0.0031 0.5973 0.3357 0.1236 0.0953 -0.1770 -0.2618 0.1508 0.1012 8 FE1 3d2- 0.2920 -0.0819 -1.0222 0.1671 0.2492 0.3796 0.3988 0.3028 0.4139 0.1669 9 FE1 3d1- -0.1981 -0.0243 -0.1858 -0.2820 -0.1042 0.0980 0.1045 0.0326 0.0420 -0.0558 10 FE1 3d1- 0.4194 0.0667 0.4338 0.7048 0.2399 -0.3448 -0.2216 -0.4302 -0.0121 0.2353 11 FE1 3d1- -0.3412 0.0260 0.4963 -0.5024 -0.3773 -0.1444 0.1620 -0.1033 0.6669 0.2272 12 FE1 4f3- -0.0003 0.0092 0.0005 -0.0009 0.0016 0.0011 0.0007 -0.0002 0.0003 -0.0001 13 FE1 4f2- 0.0007 -0.0008 0.0041 0.0010 0.0007 0.0046 -0.0014 -0.0128 0.0072 0.0084 14 FE1 4f1- 0.0009 0.0004 0.0004 0.0011 0.0001 -0.0039 -0.0029 -0.0120 -0.0051 0.0090 15 FE2 2py -0.0001 0.0000 -0.0081 -0.0008 0.0010 0.0054 0.0087 0.0426 0.0116 0.1123 16 FE2 2py -0.0011 0.0001 -0.0624 -0.0062 0.0074 0.0417 0.0672 0.3318 0.0911 0.9047 17 FE2 2py 0.0092 0.0034 0.0529 -0.0040 -0.0146 -0.0586 -0.0670 -0.3118 -0.1474 -1.1375 18 FE2 2py 0.0000 -0.0336 0.0884 0.1232 0.0796 0.1915 0.0878 0.2325 1.3016 1.2144 19 FE2 2py -0.3016 0.0178 -0.2580 0.0091 0.0022 -0.1377 0.1253 0.1723 -0.0745 0.3766 20 FE2 3d2- -0.0251 0.0073 -0.0169 -0.0422 -0.0371 -0.0459 0.0551 0.0079 0.0431 0.0579 21 FE2 3d2- 0.0941 -0.0168 0.0699 0.1099 0.0966 0.0985 -0.2046 -0.1710 -0.2706 -0.1516 22 FE2 3d2- -0.1175 -0.0522 0.2212 -0.5626 -0.3207 0.3408 0.3429 0.4404 -0.1504 -0.4917 23 FE2 3d1- -0.0268 0.0085 0.0431 0.0051 -0.0125 -0.0682 -0.0283 -0.0477 -0.0198 -0.0079 24 FE2 3d1- 0.0381 -0.0312 -0.1440 0.0124 0.0612 0.2610 0.1318 0.3551 0.2895 0.0405 25 FE2 3d1- -0.1887 -0.0195 0.4842 -0.1662 -0.1527 0.0935 0.0647 -0.1420 0.6619 0.3636 26 FE2 4f3- -0.0010 0.0086 0.0001 0.0003 -0.0004 0.0015 0.0000 -0.0002 0.0003 0.0011 27 FE2 4f2- 0.0008 0.0009 -0.0020 0.0007 -0.0009 -0.0058 0.0029 0.0089 0.0153 0.0135 28 FE2 4f1- -0.0033 0.0002 -0.0002 -0.0011 -0.0012 -0.0042 -0.0009 -0.0139 -0.0047 -0.0035 29 H23 1s -0.1158 0.0068 -0.6296 -0.6517 -0.2739 0.0664 0.4404 0.4045 0.1404 -0.1477 30 H23 1s 0.0237 -0.0939 1.1188 1.2706 0.7124 0.5108 -0.9536 1.2651 0.2318 -0.4183 31 O1 2py 0.0270 -0.6852 0.0625 -0.0940 0.1764 0.6521 -0.0177 -0.1462 -0.0002 -0.0029 32 O1 2py -0.0264 0.9482 -0.0406 0.1236 -0.2661 -1.0640 0.0272 0.1405 -0.0282 0.0015 33 O1 2py -0.0593 -0.5997 0.2942 0.3078 0.0716 0.1897 -0.4111 -0.5350 -0.1395 0.0330 34 O1 3d2- 0.0118 0.0215 0.0003 0.0289 -0.0105 -0.0718 -0.0051 -0.0038 -0.0108 -0.2932 35 O1 3d1- -0.0025 0.0017 0.0146 -0.0136 0.0063 0.0052 0.0003 0.0025 -0.0227 -0.4355 36 O23 1s 0.0398 0.0360 0.0690 0.0513 -0.0165 -0.1926 -0.0383 -0.1261 -0.0089 0.4874 37 O23 1s -0.1942 0.0163 -0.2283 -0.2723 -0.1066 -0.0828 -0.0114 -0.3535 -0.0727 0.9346 38 O23 2px -0.0662 -0.8817 -0.0990 -0.1843 -0.0883 -0.9232 0.0802 -0.4687 -0.1444 0.0973 39 O23 2px -0.0692 1.1104 -0.1725 -0.0213 0.1229 1.6257 0.0302 1.1912 0.3625 -0.2714 40 O23 2px 0.1775 -0.9912 0.0067 0.2712 -0.1490 -0.0126 0.0719 0.6451 0.1590 -0.1834 41 O23 2py -0.1502 0.5152 -0.1922 -0.2820 -0.1666 0.3109 0.0380 -1.1650 -0.2541 0.1676 42 O23 2py -0.0457 -0.7334 -0.1971 -0.0530 0.0978 -0.0975 0.1801 2.4288 0.5816 -0.4603 43 O23 2py 0.0116 0.4192 0.6542 0.7535 0.6317 0.6901 -0.5530 -0.0352 -0.0476 -0.3507 44 O23 2pz -0.1685 -0.0014 -0.0699 0.1309 0.0411 -0.0556 0.2343 -0.3552 1.3514 0.0238 45 O23 2pz 0.0870 -0.0132 -0.1791 -0.5962 -0.2028 0.1222 -0.3856 0.6726 -2.6377 -0.4845 46 O23 2pz -0.6627 0.0235 0.9488 0.0046 -0.2487 -0.0845 0.4900 -0.2815 0.7505 -1.1317 47 O23 3d2- 0.0082 -0.0059 -0.0625 -0.0444 -0.0094 -0.0106 0.0458 0.1088 0.0224 -0.0555 48 O23 3d1- 0.0395 0.0004 0.0688 0.0695 0.0125 -0.0003 -0.0132 -0.0340 0.1697 -0.5000 49 O23 3d0 0.0167 -0.0066 0.0814 0.0786 0.0415 0.0281 -0.0631 -0.0904 -0.0290 0.1298 50 O23 3d1+ 0.0336 0.0053 0.0291 0.0373 0.0361 -0.0121 -0.0003 -0.0226 0.1212 0.0394 51 O23 3d2+ 0.0076 -0.0070 0.0419 0.0442 0.0210 -0.0853 -0.0267 -0.0655 -0.0255 -0.0688 52 N12 1s -0.0123 0.0021 -0.0089 0.0146 0.0029 -0.0187 0.0091 -0.0191 -0.0143 0.0020 53 N12 2px 0.1174 -0.1911 -0.5616 0.8876 -0.4978 0.2173 -0.1247 -0.0336 -0.0584 -0.0189 54 N12 2px -0.1363 0.2299 0.7574 -0.6178 0.3371 -0.3607 -0.0079 -0.0296 -0.2002 -0.0007 55 N12 2py 0.1754 0.0970 -0.0124 -0.3384 0.6139 -0.0483 -0.7574 0.0480 0.1616 0.0074 56 N12 2py -0.0620 -0.0873 0.1801 0.6064 -0.3732 -0.0625 0.6903 -0.2155 -0.2498 0.0044 57 N12 2pz 0.0584 0.0107 0.8508 -0.0572 -0.2982 0.0842 0.6922 0.0531 -0.0741 -0.0047 58 N12 2pz 0.1005 -0.0411 -0.7234 0.3574 0.4454 0.1311 -0.6362 -0.0319 -0.2692 -0.0441 59 N3 2py -0.0789 -0.0678 0.2379 -0.2307 -0.6821 0.0181 -0.5528 0.0659 0.1522 0.0187 60 N3 2py 0.1221 0.0540 -0.3807 0.2962 0.6095 0.1140 0.5661 -0.0950 0.0305 0.0019 61 N45 1s 0.0124 0.0027 0.0107 0.0045 -0.0008 -0.0159 -0.0094 -0.0201 0.0032 -0.0016 62 N45 2px 0.0862 0.0065 0.0980 0.0008 -0.2562 0.1165 -0.0662 -0.0226 0.0262 0.0412 63 N45 2px 0.0255 0.0824 -0.1199 0.2071 0.3363 -0.2865 -0.0389 -0.1436 0.1111 0.1293 64 N45 2py -0.8972 -0.0347 0.1311 0.1491 0.2432 0.0452 -0.0675 0.0970 -0.0867 0.0472 65 N45 2py 0.9201 0.0036 -0.0370 -0.1266 -0.2374 -0.1227 -0.0368 -0.2743 0.0502 -0.0626 66 N45 2pz -0.7934 -0.0039 0.2656 0.1779 0.0709 -0.0490 -0.1575 -0.0196 -0.0346 -0.0481 67 N45 2pz 0.6147 0.0300 -0.4991 -0.1366 -0.0437 -0.1106 0.1739 0.1420 -0.2767 -0.0596 68 N6 2py -0.3119 0.0134 -0.0902 0.2377 -0.0136 0.0046 -0.0301 0.0676 -0.0580 -0.0042 69 N6 2py 0.2743 0.0036 0.1496 -0.4009 -0.0712 0.1230 0.0700 -0.0166 -0.0798 -0.1609 Orbital 51 52 Energy 2.2378 2.2513 1 FE1 2py -0.0086 -0.0038 2 FE1 2py -0.0684 -0.0297 3 FE1 2py 0.0871 0.0310 4 FE1 2py -0.2955 0.1898 5 FE1 2py -0.0824 0.0492 6 FE1 3d2- -0.0186 0.0118 7 FE1 3d2- 0.0772 -0.0656 8 FE1 3d2- 0.1244 -0.1229 9 FE1 3d1- 0.0143 -0.0315 10 FE1 3d1- 0.0123 0.0294 11 FE1 3d1- 0.1732 -0.2120 12 FE1 4f3- -0.0051 -0.0032 13 FE1 4f2- 0.0083 -0.0095 14 FE1 4f1- 0.0043 -0.0048 15 FE2 2py 0.0294 -0.0192 16 FE2 2py 0.2365 -0.1544 17 FE2 2py -0.2944 0.1875 18 FE2 2py 0.2526 -0.0649 19 FE2 2py 0.0702 -0.0085 20 FE2 3d2- 0.0021 0.0050 21 FE2 3d2- 0.0091 -0.0386 22 FE2 3d2- -0.0248 -0.0725 23 FE2 3d1- -0.0221 0.0259 24 FE2 3d1- 0.0412 -0.0326 25 FE2 3d1- 0.0148 0.0858 26 FE2 4f3- -0.0042 -0.0030 27 FE2 4f2- -0.0034 0.0081 28 FE2 4f1- 0.0020 -0.0048 29 H23 1s -0.0186 0.0166 30 H23 1s 0.1578 -0.3142 31 O1 2py 0.0084 0.0133 32 O1 2py 0.0128 -0.0417 33 O1 2py -0.1497 0.0174 34 O1 3d2- 0.7527 -0.0986 35 O1 3d1- -0.0781 0.0590 36 O23 1s -0.6399 1.0713 37 O23 1s -0.9168 1.5807 38 O23 2px 0.0548 -0.0453 39 O23 2px -0.0730 0.0957 40 O23 2px -0.0588 -0.3106 41 O23 2py 0.0617 -0.0873 42 O23 2py -0.1010 0.0876 43 O23 2py 0.1757 -0.1277 44 O23 2pz 0.0147 -0.0131 45 O23 2pz -0.1373 0.0687 46 O23 2pz -0.2415 0.0658 47 O23 3d2- -0.1286 -0.8890 48 O23 3d1- -0.1223 -0.0099 49 O23 3d0 0.3653 -0.6030 50 O23 3d1+ 0.0406 0.0330 51 O23 3d2+ -0.7141 -0.6922 52 N12 1s 0.0011 -0.0012 53 N12 2px -0.0152 -0.0054 54 N12 2px 0.0106 0.0400 55 N12 2py 0.0185 -0.0154 56 N12 2py -0.0344 0.0203 57 N12 2pz 0.0151 -0.0275 58 N12 2pz -0.0782 0.1186 59 N3 2py 0.0027 -0.0134 60 N3 2py 0.0308 0.0083 61 N45 1s 0.0010 -0.0020 62 N45 2px 0.0007 -0.0178 63 N45 2px 0.0400 0.0368 64 N45 2py 0.0294 -0.0192 65 N45 2py -0.0480 0.0162 66 N45 2pz -0.0287 0.0342 67 N45 2pz 0.0338 -0.0780 68 N6 2py -0.0055 -0.0093 69 N6 2py -0.0022 0.0175 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.138832 0.019274 1858 u2du20 udud -0.545947 0.298058 1860 u2du20 uudd -0.191805 0.036789 1869 u2du20 0du2 0.054228 0.002941 2062 2uud20 udud 0.079997 0.006400 2113 u2ud20 udud -0.315487 0.099532 2115 u2ud20 uudd -0.110883 0.012295 2470 uud220 udud 0.453812 0.205946 2472 uud220 uudd 0.159448 0.025424 3114 u2dudu d2u0 -0.133765 0.017893 3116 u2dudu u2d0 0.077223 0.005963 3289 u2uddu d2u0 -0.077154 0.005953 3534 uud2du d2u0 0.111138 0.012352 3536 uud2du u2d0 -0.064160 0.004117 4480 2uuu20 ddud -0.056956 0.003244 4502 u2uu20 ddud 0.224182 0.050258 4505 u2uu20 dudd 0.080012 0.006402 4506 u2uu20 uddd 0.182680 0.033372 4546 uuu220 ddud 0.162002 0.026245 4549 uuu220 dudd 0.057822 0.003343 4550 uuu220 uddd 0.132009 0.017426 4686 u22u0d udud 0.052118 0.002716 5120 u2duud d2u0 0.077222 0.005963 5124 u2duuu d2d0 -0.063061 0.003977 5732 uud2ud d2u0 -0.064268 0.004130 5736 uud2uu d2d0 0.052465 0.002753 5936 u2uudd d2u0 0.063060 0.003977 5940 u2uudu d2d0 -0.051469 0.002649 7132 u2du02 udud 0.072752 0.005293 7744 uud202 udud -0.060512 0.003662 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16911.8520973.82 Integral section 0.00 0.00 Orbital transfm. 16.86 16.97 3-part. density 1136.69 1136.86 Integral section 0.83 1.73 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .62E+09 .20E+09 CPU sec: 1354.0 1302.0 2656.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .94E+06 .29E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .16E+06 .11E+03 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .13E+10 .13E+09 CPU sec: 1369.3 1262.7 2632.0 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .32E+07 .51E+06 CPU sec: 3.0 2.3 5.4 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: 96. 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: 96. 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .98E+06 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 33. 11. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.6 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.6 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2726.7 2567.2 5293.8 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007652-0.052110-0.014776-0.170118-0.149331-0.074590-0.246679-0.754815-1.470071 0.012261 2 -0.008030-0.052285-0.014964-0.170158-0.149588-0.074808-0.247191-0.755153-1.472177 0.003256 3 -0.008027-0.052271-0.014962-0.170176-0.149547-0.074805-0.247181-0.755097-1.472067 0.000702 4 -0.008037-0.052256-0.014956-0.170202-0.149526-0.074804-0.247162-0.755066-1.472010 0.000750 5 -0.008037-0.052262-0.014958-0.170194-0.149538-0.074805-0.247168-0.755083-1.472045 0.000048 6 -0.008036-0.052262-0.014958-0.170193-0.149538-0.074804-0.247168-0.755083-1.472042 0.000011 7 -0.008036-0.052262-0.014958-0.170193-0.149538-0.074804-0.247168-0.755083-1.472042 0.000003 8 -0.008036-0.052262-0.014958-0.170193-0.149538-0.074804-0.247168-0.755083-1.472042 0.000001 9 -0.008036-0.052262-0.014958-0.170193-0.149538-0.074804-0.247168-0.755083-1.472042 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00275242 -0.00528402 -0.00803644 VJTIP -0.00952210 -0.00407735 -0.01359945 VJTIM -0.00693220 -0.03173069 -0.03866288 ATVX -0.01041222 -0.00454559 -0.01495781 AIVX -0.10446493 -0.06572772 -0.17019264 VJAIP -0.04197734 -0.03786855 -0.07984588 VJAIM -0.03580168 -0.03389048 -0.06969216 BVATP -0.01468441 -0.00546810 -0.02015251 BVATM -0.01770719 -0.03694433 -0.05465152 BJATP -0.07896605 -0.03669408 -0.11566013 BJATM -0.08345402 -0.04805395 -0.13150797 BJAIP -0.30891023 -0.18046748 -0.48937770 BJAIM -0.12675883 -0.13894635 -0.26570519 Summed: -0.84234360 -0.62969867 -1.47204227 Reference energy: -303.5065579037 E2 (Non-variational): -1.4720422719 Shift correction: -0.0267746535 E2 (Variational): -1.4988169254 Total energy: -305.0053748291 Residual norm: 0.0000000913 Reference weight: 0.73153 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0897618290 One Inactive Excited: -0.4253971817 Two Inactive Excited: -0.9568832612 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.00121693 0.00001697 -0.00000014 0.00000000 VJTU 1 Mu1.0002 In1.007 0.03980880 0.00003831 -0.00000823 0.00000000 VJTU 1 Mu1.0003 In1.007 0.09911825 0.00002804 -0.00001487 0.00000000 VJTU 1 Mu1.0004 In1.007 0.14093699 0.00015625 -0.00012275 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.16519324 -0.00004417 0.00003921 0.00000000 VJTU 1 Mu1.0006 In1.007 0.21628765 -0.00001178 0.00001628 0.00000000 VJTU 1 Mu1.0007 In1.007 0.22036206 0.00001587 -0.00001272 0.00000000 VJTU 1 Mu1.0008 In1.007 0.23911098 -0.00000752 0.00000904 0.00000000 VJTU 1 Mu1.0009 In1.007 0.25825563 0.00001811 -0.00000997 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26649071 0.00001770 -0.00005983 0.00000000 VJTU 1 Mu1.0011 In1.007 0.27450748 0.00012871 -0.00010388 -0.00000001 VJTU 1 Mu1.0012 In1.007 0.28095830 -0.00017362 0.00020408 -0.00000004 VJTU 1 Mu1.0013 In1.007 0.28200166 -0.00009771 0.00009735 -0.00000001 VJTU 1 Mu1.0014 In1.007 0.28783386 -0.00002590 0.00003894 0.00000000 VJTU 1 Mu1.0015 In1.007 0.29932553 -0.00005005 0.00005147 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.02239834 -0.00000810 -0.00000123 0.00000000 VJTU 1 Mu1.0002 In1.008 0.01619353 0.00003670 -0.00000345 0.00000000 VJTU 1 Mu1.0003 In1.008 0.07550298 0.00001130 -0.00000530 0.00000000 VJTU 1 Mu1.0004 In1.008 0.11732172 0.00012834 -0.00009905 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.14157798 -0.00003744 0.00003622 0.00000000 VJTU 1 Mu1.0006 In1.008 0.19267238 -0.00001178 0.00001816 0.00000000 VJTU 1 Mu1.0007 In1.008 0.19674680 0.00003073 -0.00003419 0.00000000 VJTU 1 Mu1.0008 In1.008 0.21549571 0.00001514 -0.00000366 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23464036 0.00000297 -0.00000453 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24287544 0.00010621 -0.00007903 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.25089221 0.00005120 -0.00003204 0.00000000 VJTU 1 Mu1.0012 In1.008 0.25734303 -0.00005361 0.00003734 0.00000000 VJTU 1 Mu1.0013 In1.008 0.25838639 -0.00007494 0.00007246 -0.00000001 VJTU 1 Mu1.0014 In1.008 0.26421859 0.00000548 -0.00000058 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27571026 0.00002553 -0.00002651 0.00000000 VJTU 1 Mu1.0016 In1.008 0.28944763 -0.00002941 0.00003487 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29487700 0.00013176 -0.00025654 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.58435188 -0.00006576 -0.00007377 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.54576002 -0.00022301 -0.00025845 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.48645057 -0.00015019 -0.00020680 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.44463183 -0.00078945 -0.00101348 0.00000080 VJTU 1 Mu1.0005 In1.009 -0.42037557 0.00025960 0.00031506 0.00000008 VJTU 1 Mu1.0006 In1.009 -0.36928117 0.00001720 0.00005989 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.36520675 -0.00002139 -0.00019685 0.00000000 VJTU 1 Mu1.0008 In1.009 -0.34645784 -0.00004298 -0.00000832 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32731319 -0.00001200 -0.00000208 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31907811 -0.00024261 -0.00029870 0.00000007 VJTU 1 Mu1.0011 In1.009 -0.31106134 -0.00044129 -0.00053960 0.00000024 VJTU 1 Mu1.0012 In1.009 -0.30461052 0.00029699 0.00018657 0.00000006 VJTU 1 Mu1.0013 In1.009 -0.30356716 0.00028333 0.00014879 0.00000004 VJTU 1 Mu1.0014 In1.009 -0.29773496 -0.00002139 -0.00002061 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.28624329 0.00005277 0.00005192 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.27250592 -0.00003555 -0.00001790 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26707655 -0.00010471 -0.00013412 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25879198 -0.00009663 0.00006166 -0.00000001 VJTU 1 Mu1.0019 In1.009 -0.25520817 0.00009321 0.00010499 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24586790 0.00007008 0.00007605 0.00000001 VJTU 1 Mu1.0021 In1.009 -0.24343228 -0.00001596 0.00002392 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23971910 0.00002157 -0.00000034 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23760116 0.00028119 -0.00005727 -0.00000002 VJTU 1 Mu1.0024 In1.009 -0.23626168 0.00001916 -0.00002705 0.00000000 VJTU 1 Mu1.0025 In1.009 -0.22801950 -0.00059576 -0.00011392 0.00000007 VJTU 1 Mu1.0026 In1.009 -0.22217269 0.00020794 0.00010763 0.00000002 VJTU 1 Mu1.0027 In1.009 -0.21029979 -0.00002002 -0.00003695 0.00000000 VJTU 1 Mu1.0028 In1.009 -0.20374429 -0.00040761 -0.00027090 0.00000011 VJTU 1 Mu1.0029 In1.009 -0.20248557 0.00005397 0.00000489 0.00000000 VJTU 1 Mu1.0030 In1.009 -0.19458252 0.00006562 0.00006814 0.00000000 VJTU 1 Mu1.0031 In1.009 -0.19069445 0.00007717 0.00007992 0.00000001 VJTU 1 Mu1.0032 In1.009 -0.18988952 -0.00002048 0.00000328 0.00000000 VJTU 1 Mu1.0033 In1.009 -0.18655082 0.00000321 -0.00000698 0.00000000 VJTU 1 Mu1.0034 In1.009 -0.18386192 -0.00003002 -0.00007525 0.00000000 VJTU 1 Mu1.0035 In1.009 -0.16737915 -0.00000462 0.00000278 0.00000000 VJTU 1 Mu1.0036 In1.009 -0.16662826 -0.00000867 -0.00000534 0.00000000 VJTU 1 Mu1.0037 In1.009 -0.15723883 -0.00002247 -0.00003189 0.00000000 VJTU 1 Mu1.0038 In1.009 -0.15236018 0.00001536 0.00002455 0.00000000 VJTU 1 Mu1.0039 In1.009 -0.15125760 0.00000537 0.00000920 0.00000000 VJTU 1 Mu1.0040 In1.009 -0.14502447 -0.00020139 -0.00017587 0.00000004 VJTU 1 Mu1.0041 In1.009 -0.14439345 0.00007489 0.00006249 0.00000000 VJTU 1 Mu1.0042 In1.009 -0.14056389 0.00006489 0.00000176 0.00000000 VJTU 1 Mu1.0043 In1.009 -0.13684883 0.00001903 -0.00000888 0.00000000 VJTU 1 Mu1.0044 In1.009 -0.12259120 0.00010090 0.00007139 0.00000001 VJTU 1 Mu1.0045 In1.009 -0.11773265 0.00000842 -0.00001119 0.00000000 VJTU 1 Mu1.0046 In1.009 -0.10386166 -0.00019699 -0.00012708 0.00000003 VJTU 1 Mu1.0047 In1.009 -0.10175516 -0.00006301 -0.00004047 0.00000000 VJTU 1 Mu1.0048 In1.009 -0.09549581 0.00002901 0.00002033 0.00000000 VJTU 1 Mu1.0049 In1.009 -0.09207562 0.00003779 0.00003204 0.00000000 VJTU 1 Mu1.0050 In1.009 -0.09015758 0.00006769 0.00000166 0.00000000 VJTU 1 Mu1.0051 In1.009 -0.08593705 0.00001292 0.00001459 0.00000000 VJTU 1 Mu1.0052 In1.009 -0.08408793 -0.00004591 -0.00002647 0.00000000 VJTU 1 Mu1.0053 In1.009 -0.08144726 0.00035126 0.00015850 0.00000006 VJTU 1 Mu1.0054 In1.009 -0.07379768 0.00011266 0.00004522 0.00000001 VJTU 1 Mu1.0055 In1.009 -0.06489616 -0.00004021 -0.00000969 0.00000000 VJTU 1 Mu1.0056 In1.009 -0.05284770 0.00008925 0.00003679 0.00000000 VJTU 1 Mu1.0057 In1.009 -0.04599279 0.00012697 0.00003261 0.00000000 VJTU 1 Mu1.0058 In1.009 -0.04232365 -0.00013933 -0.00003026 0.00000000 VJTU 1 Mu1.0059 In1.009 -0.04023540 0.00004792 0.00001862 0.00000000 VJTU 1 Mu1.0060 In1.009 -0.03640017 0.00007005 0.00002364 0.00000000 VJTU 1 Mu1.0061 In1.009 -0.03454748 -0.00003467 0.00000180 0.00000000 VJTU 1 Mu1.0062 In1.009 -0.03365584 -0.00000545 -0.00000445 0.00000000 VJTU 1 Mu1.0063 In1.009 -0.02760462 0.00014037 0.00002604 0.00000000 VJTU 1 Mu1.0064 In1.009 -0.01890620 -0.00002089 -0.00000012 0.00000000 VJTU 1 Mu1.0065 In1.009 -0.01459360 -0.00023108 -0.00002150 0.00000000 VJTU 1 Mu1.0066 In1.009 -0.00871553 0.00026007 0.00001349 0.00000000 VJTU 1 Mu1.0067 In1.009 -0.00728872 0.00000014 -0.00000054 0.00000000 VJTU 1 Mu1.0068 In1.009 0.00103974 -0.00002510 -0.00000025 0.00000000 VJTU 1 Mu1.0069 In1.009 0.00664573 0.00002622 -0.00000435 0.00000000 VJTU 1 Mu1.0070 In1.009 0.00948162 0.00015008 -0.00000396 0.00000000 VJTU 1 Mu1.0071 In1.009 0.01115470 0.00016406 -0.00001047 0.00000000 VJTU 1 Mu1.0072 In1.009 0.01878408 0.00004536 -0.00000529 0.00000000 VJTU 1 Mu1.0073 In1.009 0.02407440 0.00015348 -0.00001545 0.00000000 VJTU 1 Mu1.0074 In1.009 0.02524034 0.00005357 -0.00000912 0.00000000 VJTU 1 Mu1.0075 In1.009 0.02704785 0.00018865 -0.00002984 -0.00000001 VJTU 1 Mu1.0076 In1.009 0.03148056 0.00004098 -0.00000542 0.00000000 VJTU 1 Mu1.0077 In1.009 0.03435373 -0.00022665 0.00004569 -0.00000001 VJTU 1 Mu1.0078 In1.009 0.03750532 0.00022391 -0.00004236 -0.00000001 VJTU 1 Mu1.0079 In1.009 0.03998833 -0.00001107 0.00000628 0.00000000 VJTU 1 Mu1.0080 In1.009 0.04212678 0.00001953 -0.00000056 0.00000000 VJTU 1 Mu1.0081 In1.009 0.04537615 -0.00044469 0.00003494 -0.00000002 VJTU 1 Mu1.0082 In1.009 0.05748706 -0.00018100 0.00005802 -0.00000001 VJTU 1 Mu1.0083 In1.009 0.06251281 -0.00005361 -0.00005303 0.00000000 VJTU 1 Mu1.0084 In1.009 0.06765505 -0.00015885 0.00006203 -0.00000001 VJTU 1 Mu1.0085 In1.009 0.07179358 -0.00018491 0.00008090 -0.00000001 VJTU 1 Mu1.0086 In1.009 0.07467626 0.00025729 -0.00013811 -0.00000004 VJTU 1 Mu1.0087 In1.009 0.08169665 -0.00005247 0.00006177 0.00000000 VJTU 1 Mu1.0088 In1.009 0.08286347 0.00008333 -0.00006201 -0.00000001 VJTU 1 Mu1.0089 In1.009 0.08877786 -0.00018015 0.00009682 -0.00000002 VJTU 1 Mu1.0090 In1.009 0.09132479 0.00003033 -0.00001771 0.00000000 VJTU 1 Mu1.0091 In1.009 0.09590392 -0.00003502 0.00002810 0.00000000 VJTU 1 Mu1.0092 In1.009 0.09732110 0.00011873 -0.00008219 -0.00000001 VJTU 1 Mu1.0093 In1.009 0.10028237 0.00006999 -0.00005402 0.00000000 VJTU 1 Mu1.0094 In1.009 0.11404922 -0.00001318 0.00001898 0.00000000 VJTU 1 Mu1.0095 In1.009 0.11966779 0.00004726 -0.00003367 0.00000000 VJTU 1 Mu1.0096 In1.009 0.12993653 -0.00000717 -0.00000181 0.00000000 VJTU 1 Mu1.0097 In1.009 0.13666818 -0.00009946 0.00009352 -0.00000001 VJTU 1 Mu1.0098 In1.009 0.14160317 -0.00003711 0.00003111 0.00000000 VJTU 1 Mu1.0099 In1.009 0.14632861 -0.00001233 0.00000469 0.00000000 VJTU 1 Mu1.0100 In1.009 0.14961093 -0.00011108 0.00007089 -0.00000001 VJTU 1 Mu1.0101 In1.009 0.15415333 -0.00001305 -0.00000426 0.00000000 VJTU 1 Mu1.0102 In1.009 0.15849713 0.00009071 -0.00008123 -0.00000001 VJTU 1 Mu1.0103 In1.009 0.16167706 0.00002139 -0.00002536 0.00000000 VJTU 1 Mu1.0104 In1.009 0.16741794 0.00001303 -0.00000705 0.00000000 VJTU 1 Mu1.0105 In1.009 0.17532210 -0.00009658 0.00010936 -0.00000001 VJTU 1 Mu1.0106 In1.009 0.17625566 0.00003746 -0.00006384 0.00000000 VJTU 1 Mu1.0107 In1.009 0.17988910 -0.00009711 0.00008668 -0.00000001 VJTU 1 Mu1.0108 In1.009 0.19019936 -0.00003911 0.00003253 0.00000000 VJTU 1 Mu1.0109 In1.009 0.19227087 0.00007992 -0.00004856 0.00000000 VJTU 1 Mu1.0110 In1.009 0.19562796 -0.00003395 0.00003261 0.00000000 VJTU 1 Mu1.0111 In1.009 0.19636101 -0.00018046 0.00012540 -0.00000002 VJTU 1 Mu1.0112 In1.009 0.19663135 -0.00013596 0.00012856 -0.00000002 VJTU 1 Mu1.0113 In1.009 0.19992768 -0.00008597 0.00010146 -0.00000001 VJTU 1 Mu1.0114 In1.009 0.20081678 0.00004247 -0.00006399 0.00000000 VJTU 1 Mu1.0115 In1.009 0.20389630 0.00003996 -0.00004401 0.00000000 VJTU 1 Mu1.0116 In1.009 0.20684001 0.00001462 -0.00001817 0.00000000 VJTU 1 Mu1.0117 In1.009 0.21201373 -0.00000154 -0.00002161 0.00000000 VJTU 1 Mu1.0118 In1.009 0.21685033 0.00001025 -0.00000135 0.00000000 VJTU 1 Mu1.0119 In1.009 0.22107123 0.00004863 -0.00001645 0.00000000 VJTU 1 Mu1.0120 In1.009 0.22519943 -0.00003233 0.00003465 0.00000000 VJTU 1 Mu1.0121 In1.009 0.22673840 0.00000647 -0.00004960 0.00000000 VJTU 1 Mu1.0122 In1.009 0.22891135 0.00015468 -0.00014921 -0.00000002 VJTU 1 Mu1.0123 In1.009 0.23371438 -0.00008875 0.00012474 -0.00000001 VJTU 1 Mu1.0124 In1.009 0.24050732 -0.00007423 0.00006160 0.00000000 VJTU 1 Mu1.0125 In1.009 0.24103654 0.00000203 0.00001540 0.00000000 VJTU 1 Mu1.0126 In1.009 0.24528773 0.00002549 -0.00001999 0.00000000 VJTU 1 Mu1.0127 In1.009 0.24542972 0.00002451 -0.00001328 0.00000000 VJTU 1 Mu1.0128 In1.009 0.25005804 -0.00004747 0.00002320 0.00000000 VJTU 1 Mu1.0129 In1.009 0.25868364 -0.00015853 0.00022054 -0.00000003 VJTU 1 Mu1.0130 In1.009 0.26271733 -0.00016992 0.00017066 -0.00000003 VJTU 1 Mu1.0131 In1.009 0.26776129 -0.00006673 0.00010717 -0.00000001 VJTU 1 Mu1.0132 In1.009 0.27319697 0.00002163 -0.00004420 0.00000000 VJTU 1 Mu1.0133 In1.009 0.27594137 -0.00011069 0.00016067 -0.00000002 VJTU 1 Mu1.0134 In1.009 0.27757977 -0.00013024 0.00018985 -0.00000002 VJTU 1 Mu1.0135 In1.009 0.28119321 -0.00001163 0.00002338 0.00000000 VJTU 1 Mu1.0136 In1.009 0.28672021 -0.00037734 0.00052885 -0.00000020 VJTU 1 Mu1.0137 In1.009 0.29089910 -0.00013441 0.00019327 -0.00000003 VJTU 1 Mu1.0138 In1.009 0.29213865 -0.00025003 0.00033743 -0.00000008 VJTU 1 Mu1.0139 In1.009 0.29516747 -0.00041555 0.00060553 -0.00000025 VJTU 1 Mu1.0140 In1.009 0.29544547 0.00010337 -0.00015373 -0.00000002 VJTU 1 Mu1.0001 In1.010 -0.66002924 0.00004465 0.00004521 0.00000000 VJTU 1 Mu1.0002 In1.010 -0.62143737 0.00017296 0.00020552 0.00000004 VJTU 1 Mu1.0003 In1.010 -0.56212792 0.00002219 0.00000924 0.00000000 VJTU 1 Mu1.0004 In1.010 -0.52030918 -0.00019259 -0.00015155 0.00000003 VJTU 1 Mu1.0005 In1.010 -0.49605293 0.00010464 0.00010516 0.00000001 VJTU 1 Mu1.0006 In1.010 -0.44495852 0.00004463 0.00001899 0.00000000 VJTU 1 Mu1.0007 In1.010 -0.44088410 0.00010171 0.00023476 0.00000002 VJTU 1 Mu1.0008 In1.010 -0.42213519 0.00008665 0.00009856 0.00000001 VJTU 1 Mu1.0009 In1.010 -0.40299054 0.00002174 -0.00001397 0.00000000 VJTU 1 Mu1.0010 In1.010 -0.39475546 0.00016912 0.00023810 0.00000004 VJTU 1 Mu1.0011 In1.010 -0.38673869 0.00029253 0.00028711 0.00000008 VJTU 1 Mu1.0012 In1.010 -0.38028787 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In2.006 In1.009 0.26635296 0.00014302 -0.00036742 -0.00000005 VJTIP 2 Mu2.0010 In2.006 In1.009 0.29650050 0.00000377 -0.00002228 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.010 -0.42276236 -0.00018978 -0.00028809 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.37387673 0.00069186 0.00095999 0.00000066 VJTIP 2 Mu2.0003 In2.006 In1.010 -0.33020731 -0.00011450 -0.00017351 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.010 -0.28050591 0.00021380 0.00026027 0.00000006 VJTIP 2 Mu2.0005 In2.006 In1.010 -0.21463177 0.00068419 0.00074751 0.00000051 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.16607576 0.00043396 0.00034666 0.00000015 VJTIP 2 Mu2.0007 In2.006 In1.010 0.04655886 0.00032829 -0.00008667 -0.00000003 VJTIP 2 Mu2.0008 In2.006 In1.010 0.12341234 0.00009498 -0.00006320 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.010 0.19067561 0.00105412 -0.00091323 -0.00000096 VJTIP 2 Mu2.0010 In2.006 In1.010 0.22082315 0.00028986 -0.00023444 -0.00000007 VJTIP 2 Mu2.0011 In2.006 In1.010 0.29294485 0.00008685 0.00018758 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.43599807 0.00001753 -0.00005541 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.38711245 -0.00024482 -0.00033391 0.00000008 VJTIP 2 Mu2.0003 In2.006 In1.011 -0.34344302 0.00026353 0.00022560 0.00000006 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.29374162 -0.00067752 -0.00082909 0.00000056 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.22786748 0.00007844 0.00008538 0.00000001 VJTIP 2 Mu2.0006 In2.006 In1.011 -0.17931148 0.00045698 0.00044163 0.00000020 VJTIP 2 Mu2.0007 In2.006 In1.011 0.03332314 -0.00052971 0.00010616 -0.00000006 VJTIP 2 Mu2.0008 In2.006 In1.011 0.11017663 -0.00012567 0.00007636 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.011 0.17743990 -0.00063891 0.00047416 -0.00000030 VJTIP 2 Mu2.0010 In2.006 In1.011 0.20758743 -0.00020031 0.00016835 -0.00000003 VJTIP 2 Mu2.0011 In2.006 In1.011 0.27970914 -0.00010403 -0.00007729 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.012 -0.50646665 -0.00010529 -0.00017987 0.00000002 VJTIP 2 Mu2.0002 In2.006 In1.012 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Mu2.0002 In2.006 In1.013 -0.46841887 0.00065493 0.00095084 0.00000062 VJTIP 2 Mu2.0003 In2.006 In1.013 -0.42474944 -0.00008708 -0.00008715 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.37504804 0.00048665 0.00061392 0.00000030 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.30917390 -0.00088263 -0.00118697 0.00000105 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.26061790 -0.00024377 -0.00026237 0.00000006 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.04798328 0.00021453 0.00006910 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.013 0.02887021 -0.00013304 0.00002948 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.013 0.09613347 -0.00142358 0.00092199 -0.00000131 VJTIP 2 Mu2.0010 In2.006 In1.013 0.12628101 -0.00040885 0.00044085 -0.00000018 VJTIP 2 Mu2.0011 In2.006 In1.013 0.19840272 -0.00011149 0.00030131 -0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.013 0.24595503 0.00085386 -0.00102030 -0.00000087 VJTIP 2 Mu2.0013 In2.006 In1.013 0.26244462 -0.00410440 0.00525371 -0.00002156 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.55016061 -0.00032328 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0.27119124 -0.00017285 -0.00020235 0.00000003 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28291376 -0.00005439 -0.00003671 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56315752 0.00018706 0.00024360 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51427190 -0.00003489 -0.00000558 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.47060247 -0.00013342 -0.00018780 0.00000003 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.42090107 -0.00028778 -0.00030572 0.00000009 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35502693 0.00085702 0.00122987 0.00000105 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30647093 0.00043244 0.00043989 0.00000019 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.09383631 0.00051974 0.00026524 0.00000014 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.01698282 -0.00016410 -0.00001466 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.05028044 -0.00015917 0.00001056 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08042798 -0.00005012 -0.00002504 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.15254969 -0.00003189 0.00007966 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.20010200 -0.00017247 0.00011704 -0.00000002 VJTIP 2 Mu2.0013 In2.006 In1.015 0.21659159 0.00093719 -0.00115835 -0.00000109 VJTIP 2 Mu2.0014 In2.006 In1.015 0.25819433 -0.00002396 0.00007231 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.015 0.26991685 0.00004164 -0.00002642 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.59514006 0.00026196 0.00032517 0.00000009 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54625444 -0.00038402 -0.00040654 0.00000016 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.50258501 0.00034553 0.00042764 0.00000015 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.45288361 0.00000787 0.00000408 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.38700947 0.00132102 0.00185024 0.00000244 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33845347 0.00041876 0.00039211 0.00000016 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.12581884 0.00011354 0.00006031 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.04896536 -0.00034363 -0.00009301 0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.016 0.01829791 -0.00072489 0.00006751 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0.00068105 0.00088947 0.00000061 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.13822095 -0.00097070 -0.00071592 0.00000069 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.06136747 -0.00017678 -0.00006708 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.00589580 -0.00063938 0.00002281 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.017 0.03604334 -0.00016371 0.00003138 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 0.10816504 0.00002048 -0.00015012 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.15571735 -0.00058763 0.00059537 -0.00000035 VJTIP 2 Mu2.0013 In2.006 In1.017 0.17220694 0.00312050 -0.00310026 -0.00000967 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21380969 -0.00023132 0.00048612 -0.00000011 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22553221 -0.00024779 0.00033980 -0.00000008 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27431734 -0.00001681 0.00001813 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23325184 0.00033951 -0.00043381 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28213747 -0.00120220 0.00166274 -0.00000200 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20963658 -0.00017145 0.00020064 -0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25852220 0.00049274 -0.00065871 -0.00000032 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35231697 -0.00015637 -0.00019110 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30343135 0.00080731 0.00095417 0.00000077 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.25976192 0.00001786 -0.00002320 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.21006052 0.00055806 0.00060861 0.00000034 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14418638 -0.00001383 0.00000143 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09563038 0.00025648 0.00014533 0.00000004 VJTIP 2 Mu2.0007 In2.007 In1.009 0.11700424 0.00011701 -0.00000936 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.19385773 0.00039661 -0.00036657 -0.00000015 VJTIP 2 Mu2.0009 In2.007 In1.009 0.26112099 0.00159534 -0.00172305 -0.00000275 VJTIP 2 Mu2.0010 In2.007 In1.009 0.29126853 0.00042195 -0.00049114 -0.00000021 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.42799432 -0.00027917 -0.00032504 0.00000009 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.37910870 0.00110292 0.00145014 0.00000160 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.33543928 0.00001087 0.00000332 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.28573787 -0.00058937 -0.00074994 0.00000044 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.21986373 -0.00022561 -0.00025714 0.00000006 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.17130773 -0.00061101 -0.00049917 0.00000030 VJTIP 2 Mu2.0007 In2.007 In1.010 0.04132689 -0.00000437 -0.00001301 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 0.11818038 0.00031761 -0.00019487 -0.00000006 VJTIP 2 Mu2.0009 In2.007 In1.010 0.18544364 0.00114203 -0.00092500 -0.00000106 VJTIP 2 Mu2.0010 In2.007 In1.010 0.21559118 0.00027442 -0.00019353 -0.00000005 VJTIP 2 Mu2.0011 In2.007 In1.010 0.28771289 -0.00004555 0.00038277 -0.00000002 VJTIP 2 Mu2.0001 In2.007 In1.011 -0.44123004 -0.00006675 -0.00008554 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.011 -0.39234441 0.00011204 0.00013358 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.011 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2 Mu2.0005 In2.007 In1.012 -0.30356803 -0.00005022 -0.00001181 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25501203 -0.00061497 -0.00067064 0.00000041 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.04237741 0.00052037 0.00013950 0.00000007 VJTIP 2 Mu2.0008 In2.007 In1.012 0.03447608 -0.00018393 0.00005348 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.012 0.10173935 -0.00164595 0.00118682 -0.00000195 VJTIP 2 Mu2.0010 In2.007 In1.012 0.13188688 -0.00044455 0.00043409 -0.00000019 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20400859 -0.00005506 0.00017177 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25156090 0.00027757 -0.00036935 -0.00000010 VJTIP 2 Mu2.0013 In2.007 In1.012 0.26805049 -0.00124720 0.00141572 -0.00000177 VJTIP 2 Mu2.0001 In2.007 In1.013 -0.52253646 -0.00012813 -0.00023937 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.013 -0.47365084 0.00033240 0.00050065 0.00000017 VJTIP 2 Mu2.0003 In2.007 In1.013 -0.42998141 0.00036983 0.00041257 0.00000015 VJTIP 2 Mu2.0004 In2.007 In1.013 -0.38028001 -0.00100722 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Mu2.0001 In2.007 In1.015 -0.56838949 -0.00030992 -0.00039587 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51950387 0.00082311 0.00107139 0.00000088 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47583444 -0.00050144 -0.00069890 0.00000035 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42613304 0.00137724 0.00184723 0.00000254 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.36025890 -0.00045511 -0.00069665 0.00000032 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31170290 -0.00027002 -0.00026789 0.00000007 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.09906827 -0.00043700 -0.00021848 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.02221479 -0.00000339 -0.00000559 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.04504848 -0.00054205 0.00020712 -0.00000011 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07519601 -0.00015930 0.00008076 -0.00000001 VJTIP 2 Mu2.0011 In2.007 In1.015 0.14731772 -0.00003995 0.00006167 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19487003 0.00014253 0.00014639 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.21135962 -0.00046072 0.00065033 -0.00000030 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25296237 0.00004731 -0.00004514 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26468489 0.00047136 -0.00049760 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.60037203 -0.00047933 -0.00064861 0.00000031 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.55148640 0.00036081 0.00051015 0.00000018 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50781698 0.00070241 0.00105581 0.00000074 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45811557 -0.00027109 -0.00044054 0.00000012 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.39224143 -0.00045149 -0.00063936 0.00000029 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34368543 -0.00050318 -0.00048006 0.00000024 VJTIP 2 Mu2.0007 In2.007 In1.016 -0.13105081 0.00041177 0.00029683 0.00000012 VJTIP 2 Mu2.0008 In2.007 In1.016 -0.05419732 0.00023683 0.00004114 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.016 0.01306594 -0.00010757 0.00004773 -0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.016 0.04321348 -0.00003019 0.00004342 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.016 0.11533518 0.00003608 0.00013605 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.016 0.16288749 0.00030418 -0.00012251 -0.00000004 VJTIP 2 Mu2.0013 In2.007 In1.016 0.17937709 -0.00164003 0.00164200 -0.00000269 VJTIP 2 Mu2.0014 In2.007 In1.016 0.22097983 0.00025933 -0.00001950 -0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.016 0.23270235 -0.00037134 0.00061658 -0.00000023 VJTIP 2 Mu2.0016 In2.007 In1.016 0.28148748 -0.00030486 0.00048132 -0.00000015 VJTIP 2 Mu2.0001 In2.007 In1.017 -0.61277413 -0.00021532 -0.00025924 0.00000006 VJTIP 2 Mu2.0002 In2.007 In1.017 -0.56388851 0.00038338 0.00041338 0.00000016 VJTIP 2 Mu2.0003 In2.007 In1.017 -0.52021909 -0.00041245 -0.00065363 0.00000027 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.47051768 0.00069713 0.00098252 0.00000068 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40464354 0.00003460 0.00006631 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35608754 -0.00107502 -0.00150437 0.00000162 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.14345292 0.00159516 0.00118424 0.00000189 VJTIP 2 Mu2.0008 In2.007 In1.017 -0.06659943 0.00016813 0.00004490 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.017 0.00066383 -0.00008382 0.00000143 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.017 0.03081137 -0.00002876 0.00000650 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.10293308 -0.00000814 -0.00010894 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.15048538 0.00026345 -0.00056687 -0.00000015 VJTIP 2 Mu2.0013 In2.007 In1.017 0.16697498 -0.00153031 0.00139621 -0.00000214 VJTIP 2 Mu2.0014 In2.007 In1.017 0.20857772 0.00018518 -0.00072947 -0.00000014 VJTIP 2 Mu2.0015 In2.007 In1.017 0.22030024 -0.00012562 0.00008038 -0.00000001 VJTIP 2 Mu2.0016 In2.007 In1.017 0.26908538 -0.00024422 0.00033148 -0.00000008 VJTIP 2 Mu2.0001 In2.008 In1.007 0.19334439 0.00019639 -0.00022562 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.007 0.24223001 -0.00075029 0.00096912 -0.00000073 VJTIP 2 Mu2.0003 In2.008 In1.007 0.28589943 0.00010059 -0.00013965 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.008 0.16972912 -0.00018718 0.00020542 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.008 0.21861474 0.00039573 -0.00048942 -0.00000019 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26228417 -0.00009121 0.00014580 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.39222443 -0.00004131 -0.00003694 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.34333881 0.00039785 0.00048365 0.00000019 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.29966938 -0.00007744 -0.00009139 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.24996798 0.00012496 0.00009116 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.18409384 -0.00015175 -0.00018703 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.13553784 0.00030104 0.00023378 0.00000007 VJTIP 2 Mu2.0007 In2.008 In1.009 0.07709679 0.00003698 -0.00001848 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 0.15395027 0.00007779 -0.00009067 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.009 0.22121354 0.00048345 -0.00062793 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.009 0.25136108 0.00011042 -0.00008245 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.46790178 -0.00017334 -0.00022501 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.41901616 0.00064043 0.00089713 0.00000057 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.37534673 -0.00006426 -0.00009721 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.32564533 0.00005492 0.00009987 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.25977119 0.00020200 0.00027364 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.21121519 -0.00001017 -0.00003962 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 0.00141943 0.00014157 -0.00000117 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.07827292 0.00009695 -0.00004488 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 0.14553618 0.00065062 -0.00049118 -0.00000032 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17568372 0.00017216 -0.00017307 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.010 0.24780543 0.00004636 0.00019962 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29535774 -0.00011254 0.00000047 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48113749 0.00002320 0.00004102 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43225187 -0.00005182 -0.00009511 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38858245 0.00016892 0.00025006 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33888104 0.00003260 -0.00004521 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27300690 0.00003572 0.00004114 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22445090 0.00017944 0.00021025 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.01181628 -0.00014308 -0.00001027 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.06503721 -0.00008333 0.00003422 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.13230047 -0.00049252 0.00035000 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16244801 -0.00014253 0.00017862 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23456972 -0.00005988 -0.00018197 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28212202 0.00013193 0.00001349 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 0.29861162 -0.00049597 0.00054033 -0.00000027 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55160608 -0.00004191 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In1.012 0.26974578 0.00009296 -0.00017287 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28146830 0.00009597 -0.00014357 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56244392 -0.00017081 -0.00030145 0.00000005 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51355829 0.00045119 0.00067207 0.00000030 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.46988887 0.00002654 0.00001649 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.42018747 0.00004971 0.00002451 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35431333 -0.00028712 -0.00045235 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30575732 0.00010751 0.00011984 0.00000001 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.09312270 0.00007295 0.00004312 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.01626921 -0.00011603 -0.00001299 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.05099405 -0.00080005 0.00027387 -0.00000022 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08114159 -0.00023042 0.00015124 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.013 0.15326329 -0.00006901 0.00016356 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.20081560 0.00022940 -0.00026766 -0.00000006 VJTIP 2 Mu2.0013 In2.008 In1.013 0.21730520 -0.00097540 0.00112561 -0.00000110 VJTIP 2 Mu2.0014 In2.008 In1.013 0.25890794 0.00027610 -0.00048309 -0.00000013 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27063046 0.00013225 -0.00019518 -0.00000003 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59530004 -0.00004955 -0.00016380 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54641441 0.00018647 0.00029595 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.50274499 0.00016462 0.00026278 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.45304359 -0.00015956 -0.00034200 0.00000005 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38716945 -0.00009574 -0.00013686 0.00000001 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33861344 -0.00000075 -0.00001417 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.12597882 -0.00035292 -0.00023458 0.00000008 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.04912534 0.00010653 0.00003135 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.01813793 0.00029079 -0.00003207 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.04828547 0.00009118 0.00003692 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.12040717 0.00004955 -0.00016287 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.16795948 -0.00009446 0.00026422 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 0.18444907 0.00037141 -0.00029504 -0.00000011 VJTIP 2 Mu2.0014 In2.008 In1.014 0.22605182 -0.00013364 0.00015014 -0.00000002 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23777434 -0.00000658 -0.00000984 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28655947 -0.00037421 0.00053811 -0.00000020 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60829695 -0.00008593 -0.00007006 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.55941132 0.00046555 0.00060786 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51574190 0.00005099 0.00006545 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46604050 -0.00107173 -0.00151352 0.00000162 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.40016636 0.00018832 0.00027837 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.35161035 0.00000962 -0.00000856 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.13897573 0.00017053 0.00012204 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.06212224 -0.00011129 -0.00004230 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.00514102 -0.00038612 0.00001232 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.015 0.03528856 -0.00010315 0.00000370 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.10741026 0.00002266 0.00006923 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.15496257 -0.00004136 -0.00004682 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.17145216 0.00016166 -0.00020714 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21305491 0.00002278 -0.00005794 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22477743 -0.00003103 0.00002132 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27356256 -0.00072632 0.00079843 -0.00000058 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.64027948 -0.00017044 -0.00021774 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.59139386 0.00017701 0.00029765 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.54772443 0.00003750 0.00003438 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.49802303 0.00106816 0.00152858 0.00000163 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.43214889 0.00029645 0.00043882 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.38359289 -0.00013207 -0.00021781 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.17095827 0.00008668 0.00006207 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.09410478 -0.00016441 -0.00009152 0.00000002 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.02684152 -0.00063065 -0.00010796 0.00000007 VJTIP 2 Mu2.0010 In2.008 In1.016 0.00330602 -0.00017772 0.00000422 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.016 0.07542773 -0.00002176 0.00004095 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.12298004 -0.00010670 0.00006132 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.016 0.13946963 0.00063765 -0.00056773 -0.00000036 VJTIP 2 Mu2.0014 In2.008 In1.016 0.18107237 0.00001842 -0.00007343 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19279489 -0.00004765 0.00004518 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.24158003 0.00051398 -0.00076414 -0.00000039 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.65268159 -0.00009212 -0.00010530 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.60379597 0.00023707 0.00021903 0.00000005 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.56012654 0.00029050 0.00042317 0.00000012 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.51042514 0.00071496 0.00088675 0.00000063 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.44455100 0.00014476 0.00022751 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.39599500 -0.00001492 -0.00000031 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.18336038 -0.00022680 -0.00020801 0.00000005 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.10650689 -0.00007201 -0.00004715 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.03924363 -0.00043115 -0.00010932 0.00000005 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.00909609 -0.00011536 -0.00001137 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.06302562 -0.00002836 -0.00009329 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.11057793 -0.00012447 0.00017909 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.017 0.12706752 0.00074736 -0.00056212 -0.00000042 VJTIP 2 Mu2.0014 In2.008 In1.017 0.16867027 -0.00002175 0.00013212 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.017 0.18039278 -0.00000648 0.00002908 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.22917792 0.00036798 -0.00049572 -0.00000018 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17389308 0.00031171 -0.00032723 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22277870 -0.00115955 0.00144585 -0.00000168 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26644813 0.00000054 0.00001016 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15027781 -0.00006665 0.00005551 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19916344 0.00005226 -0.00005125 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24283286 -0.00037878 0.00048120 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29253426 0.00135879 -0.00191198 -0.00000260 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41167574 -0.00026443 -0.00034469 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36279011 0.00074404 0.00088116 0.00000066 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31912069 -0.00002679 -0.00002619 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26941929 -0.00082523 -0.00090722 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20354515 0.00110261 0.00114996 0.00000127 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15498914 -0.00034688 -0.00030251 0.00000010 VJTIP 2 Mu2.0007 In2.009 In1.009 0.05764548 0.00035155 -0.00013723 -0.00000005 VJTIP 2 Mu2.0008 In2.009 In1.009 0.13449897 0.00018146 -0.00015017 -0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.009 0.20176223 0.00125060 -0.00135624 -0.00000170 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23190977 0.00033662 -0.00040857 -0.00000014 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48735309 -0.00037688 -0.00045944 0.00000017 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.43846747 0.00089142 0.00114376 0.00000102 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39479804 -0.00020415 -0.00025860 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34509664 0.00040991 0.00049384 0.00000020 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27922250 -0.00089411 -0.00117063 0.00000105 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23066650 0.00024354 0.00029581 0.00000007 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.01803187 -0.00025489 -0.00003181 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.010 0.05882161 0.00001175 -0.00000566 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.12608488 -0.00015001 0.00009206 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15623242 -0.00007641 0.00005841 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.22835412 -0.00006468 0.00001351 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27590643 0.00006527 -0.00010249 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.010 0.29239602 -0.00025328 0.00037653 -0.00000010 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50058880 -0.00026432 -0.00038015 0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45170318 0.00015487 0.00024682 0.00000004 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40803375 0.00084228 0.00114386 0.00000096 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35833235 -0.00126743 -0.00164114 0.00000208 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29245821 0.00002822 0.00001952 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24390221 -0.00005469 -0.00006982 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.03126759 -0.00001094 0.00000021 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.04558590 -0.00011032 0.00003225 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.011 0.11284916 -0.00051482 0.00036545 -0.00000019 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14299670 -0.00012209 0.00009763 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21511841 0.00003701 -0.00000277 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26267072 -0.00008114 0.00010928 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.011 0.27916031 0.00039361 -0.00052948 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.012 -0.57105738 -0.00030141 -0.00041599 0.00000013 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.52217176 0.00062539 0.00081203 0.00000051 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.47850234 0.00059723 0.00083337 0.00000050 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.42880093 -0.00002344 -0.00003131 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.36292679 -0.00082843 -0.00117311 0.00000097 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.31437079 0.00013837 0.00018039 0.00000002 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.10173617 -0.00025583 -0.00016783 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.02488268 -0.00029627 -0.00005174 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.012 0.04238058 -0.00177520 0.00051691 -0.00000092 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07252812 -0.00049106 0.00023670 -0.00000012 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14464983 -0.00005546 0.00003523 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19220213 0.00009066 -0.00010073 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.20869173 -0.00019560 0.00022270 -0.00000004 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25029447 0.00022825 -0.00029641 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26201699 0.00009627 -0.00012699 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58189522 0.00050832 0.00070334 0.00000036 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53300960 0.00053053 0.00067568 0.00000036 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48934018 -0.00019922 -0.00026289 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43963877 0.00082506 0.00112582 0.00000093 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37376463 0.00131543 0.00180002 0.00000237 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32520863 -0.00046685 -0.00065725 0.00000031 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.11257401 0.00046301 0.00033166 0.00000015 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.03572052 -0.00012708 -0.00003073 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.03154274 -0.00042629 0.00009290 -0.00000004 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06169028 -0.00009612 0.00003540 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13381199 -0.00002659 -0.00000602 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18136429 -0.00012281 0.00013717 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.013 0.19785389 0.00064232 -0.00075374 -0.00000048 VJTIP 2 Mu2.0014 In2.009 In1.013 0.23945663 -0.00005801 0.00006593 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.013 0.25117915 0.00014868 -0.00019008 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.013 0.29996429 -0.00022799 0.00029390 -0.00000007 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61475134 0.00121089 0.00166627 0.00000202 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56586572 0.00049197 0.00065166 0.00000032 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52219630 0.00157333 0.00223639 0.00000352 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47249489 -0.00023502 -0.00024766 0.00000006 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40662075 -0.00062769 -0.00092269 0.00000058 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35806475 -0.00017807 -0.00032705 0.00000006 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.14543013 -0.00016473 -0.00015227 0.00000003 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.06857664 0.00004438 0.00002570 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 -0.00131338 0.00054541 0.00000544 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.014 0.02883416 0.00019833 -0.00004794 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10095587 0.00001906 -0.00001253 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.14850817 -0.00013927 0.00013863 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.014 0.16499777 0.00063020 -0.00070733 -0.00000045 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20660051 -0.00029059 0.00034823 -0.00000010 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21832303 0.00018917 -0.00022290 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26710817 -0.00001650 0.00002700 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62774825 -0.00120614 -0.00167364 0.00000202 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57886263 0.00035156 0.00039654 0.00000014 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53519321 -0.00017664 -0.00026031 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48549180 -0.00074944 -0.00098711 0.00000074 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.41961766 -0.00024554 -0.00033692 0.00000008 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.37106166 0.00017272 0.00028532 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.15842704 -0.00009195 -0.00007826 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.08157355 -0.00009480 -0.00005273 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.01431029 -0.00079045 -0.00007827 0.00000006 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01583725 -0.00025442 0.00002909 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.08795896 -0.00003060 0.00000722 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.13551126 0.00011869 -0.00010925 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.15200086 -0.00050005 0.00051345 -0.00000026 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19360360 0.00019581 -0.00022899 -0.00000004 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20532612 -0.00011480 0.00012045 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25411126 0.00032180 -0.00037710 -0.00000012 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65973079 -0.00115986 -0.00158047 0.00000183 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.61084517 -0.00006814 -0.00015896 0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56717574 0.00005314 0.00002553 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51747434 -0.00066008 -0.00088607 0.00000058 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.45160020 -0.00104599 -0.00147720 0.00000155 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.40304420 0.00041690 0.00061612 0.00000026 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.19040957 -0.00039603 -0.00041442 0.00000016 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.11355609 -0.00017360 -0.00012807 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.04629282 -0.00124106 -0.00039489 0.00000049 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01614529 -0.00038067 -0.00004201 0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.016 0.05597642 -0.00002128 0.00000155 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.10352873 0.00014993 -0.00011785 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.016 0.12001832 -0.00055105 0.00047286 -0.00000026 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16162107 0.00023704 -0.00026259 -0.00000006 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17334359 0.00005348 -0.00005031 0.00000000 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22212872 0.00010723 -0.00010840 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.67213290 0.00004335 0.00007910 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.62324728 0.00055699 0.00075003 0.00000042 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.57957785 0.00145835 0.00208212 0.00000304 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.52987645 -0.00058407 -0.00072114 0.00000042 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.46400231 -0.00116564 -0.00162480 0.00000189 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41544631 0.00017849 0.00021967 0.00000004 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.20281168 -0.00040837 -0.00044904 0.00000018 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.12595820 -0.00014321 -0.00010647 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.05869493 -0.00076090 -0.00028757 0.00000022 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02854739 -0.00020077 -0.00003550 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.04357431 -0.00001118 0.00001143 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.09112662 0.00001265 -0.00001146 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.10761621 0.00005620 -0.00004975 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 0.14921896 -0.00003341 0.00004022 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16094148 0.00022790 -0.00021329 -0.00000005 VJTIP 2 Mu2.0016 In2.009 In1.017 0.20972661 0.00002231 -0.00001396 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 0.29667535 0.00041303 -0.00054696 -0.00000023 VJTIM 1 Mu1.0001 In1.009 In1.008 0.28747549 0.00008240 -0.00006035 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 0.23541340 0.00003988 -0.00007096 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.21179814 0.00001123 -0.00002731 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.35015541 -0.00025516 -0.00027611 0.00000007 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22526738 -0.00004133 -0.00002301 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17569921 0.00000591 0.00002777 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13355951 0.00001527 0.00000836 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08498835 -0.00012745 -0.00007338 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09369094 -0.00002700 0.00001020 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.14201812 0.00008446 -0.00006348 -0.00000001 VJTIM 1 Mu1.0008 In1.010 In1.009 0.14599696 0.00053662 -0.00041452 -0.00000022 VJTIM 1 Mu1.0009 In1.010 In1.009 0.14994440 -0.00044571 0.00036512 -0.00000016 VJTIM 1 Mu1.0001 In1.011 In1.007 0.22217769 -0.00004906 0.00005116 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.19856243 0.00011809 -0.00009386 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.36339112 -0.00021511 -0.00027599 0.00000006 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.23850309 -0.00000585 0.00001642 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.18893492 -0.00003450 -0.00000498 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.14679522 -0.00009337 -0.00005509 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.09822406 0.00021881 0.00015542 0.00000003 VJTIM 1 Mu1.0006 In1.011 In1.009 0.08045523 -0.00023948 0.00012467 -0.00000003 VJTIM 1 Mu1.0007 In1.011 In1.009 0.12878240 -0.00086580 0.00061253 -0.00000053 VJTIM 1 Mu1.0008 In1.011 In1.009 0.13276124 -0.00023176 0.00017423 -0.00000004 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13670868 0.00015304 -0.00010949 -0.00000002 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.43906848 0.00030982 0.00032818 0.00000010 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31418044 -0.00000513 0.00002166 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26461227 -0.00004461 -0.00007108 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22247257 -0.00006533 -0.00007912 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17390142 0.00019474 0.00018972 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00477788 0.00022202 -0.00000631 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.05310505 0.00054080 -0.00016747 -0.00000009 VJTIM 1 Mu1.0008 In1.011 In1.010 0.05708389 0.00000869 -0.00000080 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 0.06103133 0.00003239 -0.00002120 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29476963 -0.00039114 0.00049081 -0.00000019 VJTIM 1 Mu1.0001 In1.012 In1.007 0.15170911 0.00010016 -0.00007936 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27659714 -0.00008034 0.00007266 -0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.008 0.12809384 0.00005441 -0.00000184 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25298187 0.00007212 -0.00006249 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.43385971 -0.00015381 -0.00013494 0.00000002 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30897168 -0.00004202 -0.00000584 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.25940350 0.00002734 0.00003481 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21726380 -0.00002937 -0.00001615 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16869265 0.00023809 0.00020670 0.00000005 VJTIM 1 Mu1.0006 In1.012 In1.009 0.00998665 -0.00010777 0.00000751 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.05831382 -0.00031684 0.00011103 -0.00000004 VJTIM 1 Mu1.0008 In1.012 In1.009 0.06229266 0.00023213 -0.00008297 -0.00000002 VJTIM 1 Mu1.0009 In1.012 In1.009 0.06624010 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0.25885609 0.00017402 -0.00017198 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.47755367 0.00062142 0.00063823 0.00000040 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.35266564 0.00009188 0.00010165 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.30309746 -0.00026050 -0.00030621 0.00000008 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.26095776 -0.00001000 0.00005281 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.21238661 0.00025763 0.00024201 0.00000006 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.03370731 -0.00047572 -0.00009301 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.009 0.01461986 -0.00053816 0.00004841 -0.00000003 VJTIM 1 Mu1.0008 In1.014 In1.009 0.01859870 -0.00029249 0.00002877 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 0.02254614 0.00018317 -0.00001872 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 0.25628444 -0.00047044 0.00064607 -0.00000030 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.55323102 -0.00051656 -0.00054190 0.00000028 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.42834299 -0.00002353 -0.00002096 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.37877482 0.00011914 0.00013258 0.00000002 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.33663512 0.00000541 -0.00003707 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.28806396 -0.00002099 0.00002814 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.10938467 0.00030025 0.00017999 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.06105749 0.00051285 0.00018272 0.00000009 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.05707865 0.00233361 0.00075497 0.00000176 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.05313121 -0.00052100 -0.00015731 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.010 0.18060709 -0.00042712 0.00048797 -0.00000021 VJTIM 1 Mu1.0011 In1.014 In1.010 0.26094137 0.00163161 -0.00231090 -0.00000377 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.56646673 -0.00007212 -0.00012140 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.44157870 0.00018828 0.00022983 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.39201053 -0.00036701 -0.00043574 0.00000016 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.34987083 -0.00021620 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In1.012 -0.19308896 0.00021100 0.00018536 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.14476179 0.00005504 0.00004980 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.14078295 -0.00013432 -0.00008232 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.13683551 0.00002308 0.00002257 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 0.09690279 -0.00063645 0.00038102 -0.00000024 VJTIM 1 Mu1.0011 In1.014 In1.012 0.17723708 0.00098115 -0.00085070 -0.00000083 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.64777315 0.00095911 0.00099259 0.00000095 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.52288512 -0.00017016 -0.00020371 0.00000003 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.47331695 0.00027492 0.00032092 0.00000009 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.43117725 0.00027747 0.00024667 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.38260609 -0.00009982 -0.00007042 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.20392680 -0.00040869 -0.00037281 0.00000015 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.15559963 0.00041995 0.00031399 0.00000013 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.15162079 0.00119315 0.00094193 0.00000112 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.14767335 -0.00054742 -0.00041543 0.00000023 VJTIM 1 Mu1.0010 In1.014 In1.013 0.08606495 0.00038032 -0.00018050 -0.00000007 VJTIM 1 Mu1.0011 In1.014 In1.013 0.16639924 -0.00061360 0.00041161 -0.00000025 VJTIM 1 Mu1.0001 In1.015 In1.007 0.09501824 0.00022129 -0.00012857 -0.00000003 VJTIM 1 Mu1.0002 In1.015 In1.007 0.21990627 -0.00002263 0.00002431 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 0.26947444 -0.00007471 0.00006115 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 0.07140297 0.00025399 -0.00007194 -0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.008 0.19629101 0.00009422 -0.00008701 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.008 0.24585918 -0.00022319 0.00020706 -0.00000005 VJTIM 1 Mu1.0004 In1.015 In1.008 0.28799888 0.00001193 -0.00002879 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.49055058 -0.00077316 -0.00082652 0.00000064 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.36566254 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In1.015 In1.010 -0.30106087 -0.00043789 -0.00042319 0.00000019 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.12238158 -0.00004195 -0.00002651 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.07405440 0.00082082 0.00035248 0.00000029 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.07007556 -0.00010902 -0.00002133 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.06612812 -0.00071695 -0.00028133 0.00000020 VJTIM 1 Mu1.0010 In1.015 In1.010 0.16761018 0.00011851 -0.00013068 -0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 0.24794446 -0.00052095 0.00080078 -0.00000042 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.57946364 -0.00011471 -0.00008229 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.45457561 -0.00013520 -0.00016470 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.40500744 0.00022932 0.00025651 0.00000006 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.36286774 0.00013330 0.00010978 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.31429658 0.00018939 0.00014440 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.13561729 -0.00004440 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In1.012 -0.15377986 -0.00050959 -0.00038117 0.00000019 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.14983242 -0.00023087 -0.00015795 0.00000004 VJTIM 1 Mu1.0010 In1.015 In1.012 0.08390588 0.00028334 -0.00015101 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.012 0.16424017 -0.00024649 0.00020845 -0.00000005 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.66077006 -0.00060571 -0.00058779 0.00000036 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.53588203 0.00006296 0.00008156 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.48631386 -0.00004647 -0.00002155 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.44417416 0.00018805 0.00021731 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.39560300 -0.00031906 -0.00034705 0.00000011 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.21692371 0.00006941 0.00007690 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.16859654 -0.00031680 -0.00026744 0.00000008 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.16461770 -0.00017035 -0.00009734 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.16067026 -0.00050824 -0.00045789 0.00000023 VJTIM 1 Mu1.0010 In1.015 In1.013 0.07306804 -0.00016223 0.00007036 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.013 0.15340233 0.00030371 -0.00020597 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.69362618 0.00049164 0.00046603 0.00000023 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.56873815 -0.00016523 -0.00016593 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.51916998 0.00032490 0.00037242 0.00000012 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.47703028 0.00062899 0.00060395 0.00000038 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.42845913 -0.00048337 -0.00053344 0.00000026 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.24977983 -0.00007780 -0.00008985 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.20145266 0.00058076 0.00053689 0.00000031 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.19747382 -0.00021002 -0.00015910 0.00000003 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.19352638 -0.00054041 -0.00047181 0.00000025 VJTIM 1 Mu1.0010 In1.015 In1.014 0.04021192 0.00040735 -0.00010842 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.014 0.12054621 -0.00042480 0.00026413 -0.00000011 VJTIM 1 Mu1.0001 In1.016 In1.007 0.06303570 0.00019373 -0.00008553 -0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.007 0.18792374 0.00002584 -0.00001739 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 0.23749191 -0.00008875 0.00008405 -0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 0.27963161 0.00005124 -0.00006651 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.03942044 0.00018585 -0.00002624 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 0.16430847 0.00003767 -0.00002799 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 0.21387664 -0.00015354 0.00013408 -0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 0.25601634 -0.00005247 0.00006836 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.52253311 -0.00069833 -0.00074012 0.00000052 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.39764508 -0.00003864 -0.00002649 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.34807691 0.00012988 0.00018290 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.30593721 -0.00007085 -0.00007011 0.00000000 VJTIM 1 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0.00008015 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10603694 -0.00006482 -0.00005559 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10205810 -0.00124749 -0.00076596 0.00000096 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.09811066 0.00128420 0.00073451 0.00000094 VJTIM 1 Mu1.0010 In1.016 In1.010 0.13562764 -0.00038564 0.00031905 -0.00000012 VJTIM 1 Mu1.0011 In1.016 In1.010 0.21596193 0.00033308 -0.00036502 -0.00000012 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.61144618 -0.00031212 -0.00026177 0.00000008 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48655815 -0.00007998 -0.00008351 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43698997 0.00020835 0.00024106 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39485027 0.00020967 0.00023500 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34627912 -0.00045166 -0.00051489 0.00000023 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16759982 -0.00023474 -0.00020111 0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.11927265 -0.00031467 -0.00018945 0.00000006 VJTIM 1 Mu1.0008 In1.016 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0.00012204 -0.00006493 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.72560872 0.00081907 0.00078177 0.00000064 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.60072069 -0.00016930 -0.00018108 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.55115252 0.00020145 0.00022984 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.50901282 -0.00002219 -0.00007036 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.46044166 0.00038126 0.00026376 0.00000010 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.28176237 -0.00030077 -0.00029839 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23343519 -0.00010348 -0.00013515 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.22945635 -0.00205499 -0.00199055 0.00000409 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22550891 0.00047238 0.00051035 0.00000024 VJTIM 1 Mu1.0010 In1.016 In1.014 0.00822939 0.00126630 -0.00006777 -0.00000009 VJTIM 1 Mu1.0011 In1.016 In1.014 0.08856367 -0.00095085 0.00047304 -0.00000045 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.73860563 -0.00046887 -0.00041950 0.00000020 VJTIM 1 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0.00002104 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22508980 -0.00001628 0.00001570 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.26722950 0.00005562 -0.00007327 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.02701833 -0.00004056 0.00000676 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15190636 -0.00000989 0.00001219 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20147453 -0.00000745 -0.00000193 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24361423 -0.00000329 0.00003221 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29218539 0.00005050 -0.00005108 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.53493522 -0.00007740 -0.00013636 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.41004719 0.00005050 0.00007182 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.36047902 -0.00009562 -0.00007524 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31833932 -0.00009975 -0.00011098 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26976816 0.00042487 0.00053721 0.00000023 VJTIM 1 Mu1.0006 In1.017 In1.009 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1 Mu1.0008 In1.017 In1.010 -0.11446021 -0.00060109 -0.00038757 0.00000023 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.11051277 0.00065988 0.00043799 0.00000029 VJTIM 1 Mu1.0010 In1.017 In1.010 0.12322553 -0.00071596 0.00055699 -0.00000040 VJTIM 1 Mu1.0011 In1.017 In1.010 0.20355982 0.00158045 -0.00180166 -0.00000285 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.62384829 -0.00027818 -0.00027165 0.00000008 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.49896025 0.00011677 0.00011561 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.44939208 -0.00006779 -0.00007719 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.40725238 -0.00003521 0.00000039 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35868123 -0.00027930 -0.00029051 0.00000008 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.18000193 -0.00035705 -0.00029747 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13167476 -0.00069431 -0.00045963 0.00000032 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.12769592 0.00050198 0.00035476 0.00000018 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12374848 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In1.017 In1.012 0.11985552 0.00047432 -0.00030979 -0.00000015 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.70515471 0.00058253 0.00056179 0.00000033 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.58026668 -0.00020686 -0.00019993 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.53069851 0.00012509 0.00014681 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48855880 -0.00015205 -0.00021748 0.00000003 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.43998765 0.00035838 0.00046164 0.00000017 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.26130835 -0.00053128 -0.00050403 0.00000027 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21298118 0.00012097 0.00005949 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.20900234 0.00084893 0.00068061 0.00000058 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20505490 0.00020205 0.00027226 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.013 0.02868340 0.00009672 -0.00001711 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.10901768 -0.00025863 0.00015486 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.73801083 0.00061000 0.00059914 0.00000037 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.61312280 -0.00021543 -0.00019724 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56355463 0.00012920 0.00015041 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.52141493 -0.00007822 -0.00014123 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.47284377 0.00000041 0.00010524 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.29416448 -0.00009807 -0.00012943 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24583730 0.00022503 0.00022793 0.00000005 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24185846 0.00215869 0.00209282 0.00000452 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23791102 -0.00039792 -0.00041018 0.00000016 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.00417272 0.00110413 0.00002933 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 0.07616156 -0.00068114 0.00022234 -0.00000015 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29008181 -0.00038253 0.00043647 -0.00000017 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.75100774 -0.00068337 -0.00062435 0.00000043 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62611971 0.00024692 0.00020745 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57655154 -0.00012650 -0.00014580 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.53441183 -0.00011190 -0.00004281 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48584068 -0.00022270 -0.00016841 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30716139 0.00013124 0.00015374 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25883421 -0.00030423 -0.00029513 0.00000009 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25485537 -0.00049667 -0.00037755 0.00000019 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.25090793 -0.00050594 -0.00060492 0.00000031 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.01716963 -0.00075141 -0.00008418 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.015 0.06316465 0.00036314 -0.00011059 -0.00000004 VJTIM 1 Mu1.0012 In1.017 In1.015 0.27708490 0.00049657 -0.00051175 -0.00000025 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.78299027 -0.00055593 -0.00052005 0.00000029 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.65810224 0.00022280 0.00018659 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.60853407 -0.00013182 -0.00014378 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.56639437 -0.00020574 -0.00018116 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.51782322 0.00076929 0.00081688 0.00000063 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.33914392 0.00034919 0.00031903 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.29081675 -0.00086305 -0.00095964 0.00000083 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28683791 -0.00209329 -0.00231019 0.00000484 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.28289047 0.00162652 0.00181492 0.00000295 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.04915217 -0.00112732 -0.00035297 0.00000040 VJTIM 1 Mu1.0011 In1.017 In1.016 0.03118212 0.00075413 -0.00013369 -0.00000010 VJTIM 1 Mu1.0012 In1.017 In1.016 0.24510236 0.00056311 -0.00055181 -0.00000031 VJTIM 1 Mu1.0013 In1.017 In1.016 0.29365748 0.00118704 -0.00130993 -0.00000155 VJTIM 1 Mu1.0001 In2.004 In2.003 0.21534667 0.00046113 -0.00045336 -0.00000021 VJTIM 1 Mu1.0001 In2.005 In2.003 0.14359707 -0.00058548 0.00044645 -0.00000026 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26848510 -0.00002516 0.00002798 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.48156751 0.00406478 0.00454604 0.00001848 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35667948 0.00012897 0.00013871 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30711131 0.00003026 0.00007913 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26497161 -0.00001147 -0.00000939 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21640045 0.00002048 0.00004611 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03772116 0.00003692 -0.00000101 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.01060602 -0.00035319 0.00001736 -0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 0.01458486 -0.00014753 0.00001178 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 0.01853230 0.00064469 -0.00007673 -0.00000005 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25227060 -0.00023660 0.00014783 -0.00000003 VJTIM 1 Mu1.0001 In2.006 In2.003 0.09082963 -0.00146583 0.00075537 -0.00000111 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21571766 -0.00012860 0.00011899 -0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26528583 0.00012226 -0.00012532 -0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.53433495 0.00760221 0.00829131 0.00006303 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40944692 0.00022959 0.00023746 0.00000005 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.35987875 0.00019586 0.00022678 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31773905 0.00001177 0.00001916 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26916789 -0.00010741 -0.00014293 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.09048860 0.00035901 0.00021151 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04216142 0.00128492 0.00033191 0.00000043 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.03818258 -0.00036554 -0.00007318 0.00000003 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03423515 0.00054033 0.00012559 0.00000007 VJTIM 1 Mu1.0010 In2.006 In2.004 0.19950315 -0.00058936 0.00040682 -0.00000024 VJTIM 1 Mu1.0011 In2.006 In2.004 0.27983744 0.00074173 -0.00071587 -0.00000053 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.60608455 0.00417098 0.00423381 0.00001766 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48119652 0.00013079 0.00010914 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43162835 -0.00000686 0.00000409 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.38948865 -0.00004928 -0.00007663 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.34091750 0.00001535 0.00002579 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.16223820 -0.00027545 -0.00021013 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11391103 -0.00026020 -0.00016474 0.00000004 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.10993219 -0.00006608 -0.00003859 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.10598475 0.00010202 0.00005788 0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.005 0.12775355 -0.00029874 0.00014607 -0.00000004 VJTIM 1 Mu1.0011 In2.006 In2.005 0.20808784 0.00003425 -0.00001089 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.08559766 -0.00019895 0.00011276 -0.00000002 VJTIM 1 Mu1.0002 In2.007 In2.003 0.21048569 0.00009452 -0.00008857 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.26005386 -0.00025485 0.00026757 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.53956692 -0.00059437 -0.00065134 0.00000039 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41467889 -0.00000184 -0.00007491 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36511072 0.00008656 0.00025928 0.00000002 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32297102 -0.00007915 -0.00009392 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27439986 0.00042138 0.00048481 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09572057 -0.00006793 -0.00012591 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.04739339 -0.00295996 -0.00082732 0.00000245 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.04341455 -0.00013461 -0.00003515 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.03946711 0.00312857 0.00066476 0.00000208 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19427119 0.00020038 -0.00014706 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.27460547 -0.00174340 0.00180802 -0.00000315 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.61131652 0.00375258 0.00388345 0.00001457 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.48642849 0.00019891 0.00024660 0.00000005 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.43686032 0.00003176 -0.00005148 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39472062 0.00014029 0.00015635 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34614946 -0.00001017 -0.00003732 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.16747017 0.00018810 0.00002680 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.11914299 0.00026350 0.00013604 0.00000004 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.11516415 0.00014615 0.00008541 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.11121671 -0.00083318 -0.00051013 0.00000043 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12252159 -0.00014805 0.00004886 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.20285587 0.00003069 -0.00005763 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.66408396 0.00545471 0.00550981 0.00003005 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.53919593 0.00043445 0.00056900 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.48962776 -0.00013432 -0.00030265 0.00000004 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44748806 0.00037547 0.00041342 0.00000016 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39891690 -0.00010905 -0.00012692 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.22023761 0.00003599 -0.00000211 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17191044 0.00008832 0.00003034 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.16793160 0.00038598 0.00029900 0.00000012 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16398416 -0.00128555 -0.00107560 0.00000138 VJTIM 1 Mu1.0010 In2.007 In2.006 0.06975414 0.00017909 -0.00011916 -0.00000002 VJTIM 1 Mu1.0011 In2.007 In2.006 0.15008843 -0.00136679 0.00102731 -0.00000140 VJTIM 1 Mu1.0001 In2.008 In2.003 0.04569020 -0.00062907 0.00017025 -0.00000011 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17057823 -0.00004391 0.00003785 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.22014640 0.00001108 -0.00002065 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26228611 0.00000329 0.00000163 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.57947438 0.00327571 0.00357972 0.00001173 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45458634 0.00007608 0.00011137 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40501817 0.00017038 0.00015494 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.36287847 -0.00000760 0.00000426 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31430732 -0.00004962 -0.00005976 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13562802 0.00028521 0.00017008 0.00000005 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08730085 0.00035075 0.00020343 0.00000007 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08332201 -0.00008945 -0.00003467 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.07937457 -0.00059623 -0.00020432 0.00000012 VJTIM 1 Mu1.0010 In2.008 In2.004 0.15436373 -0.00022563 0.00012649 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.23469801 0.00016242 -0.00012246 -0.00000002 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.65122398 0.00270233 0.00273249 0.00000738 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52633595 0.00007735 0.00004537 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47676778 0.00004836 0.00012399 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43462808 -0.00000520 -0.00001751 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38605692 0.00000423 -0.00000621 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20737763 0.00009696 0.00006481 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.15905045 0.00027126 0.00029606 0.00000008 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.15507161 -0.00002164 -0.00001473 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.15112417 0.00104928 0.00081427 0.00000085 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08261413 -0.00016524 0.00005609 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.16294841 -0.00001296 0.00002032 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.70399142 0.00051864 0.00058425 0.00000030 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57910339 0.00002100 0.00002148 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.52953522 0.00007907 0.00022563 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48739552 0.00003620 0.00001551 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43882436 0.00004026 0.00005343 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.26014507 0.00013040 0.00009411 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21181789 -0.00077930 -0.00066720 0.00000052 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.20783905 0.00004291 0.00003427 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20389161 0.00055656 0.00050362 0.00000028 VJTIM 1 Mu1.0010 In2.008 In2.006 0.02984669 -0.00003625 0.00000425 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.11018097 -0.00001375 0.00001760 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.70922339 -0.00259952 -0.00260163 0.00000676 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58433536 -0.00029677 -0.00036503 0.00000011 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53476719 -0.00004726 0.00014283 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49262748 -0.00015353 -0.00011814 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44405633 -0.00011475 -0.00014174 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26537703 -0.00022479 -0.00017953 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.21704986 -0.00144716 -0.00134242 0.00000194 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.21307102 -0.00021846 -0.00019022 0.00000004 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.20912358 0.00327906 0.00294122 0.00000964 VJTIM 1 Mu1.0010 In2.008 In2.007 0.02461472 0.00005577 0.00000008 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.10494900 0.00034092 -0.00019473 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.003 0.02623890 0.00078758 -0.00011526 -0.00000009 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15112693 0.00008624 -0.00006317 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20069510 -0.00028040 0.00023636 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24283480 -0.00001360 0.00001764 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29140595 0.00031642 -0.00032023 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.59892568 -0.00289626 -0.00294867 0.00000854 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47403765 -0.00017828 -0.00019192 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42446948 0.00049159 0.00053310 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38232978 0.00017499 0.00017399 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33375862 -0.00055139 -0.00061922 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15507933 0.00063895 0.00045924 0.00000029 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.10675216 0.00039481 0.00021320 0.00000008 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.10277332 0.00088253 0.00045218 0.00000040 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.09882588 -0.00114345 -0.00057491 0.00000066 VJTIM 1 Mu1.0010 In2.009 In2.004 0.13491242 0.00007573 -0.00005463 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.21524671 0.00191716 -0.00180210 -0.00000345 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.67067528 -0.00139548 -0.00135049 0.00000188 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54578725 0.00002252 0.00000375 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49621908 -0.00001416 -0.00002227 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45407938 -0.00010846 -0.00007105 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40550823 0.00000292 0.00000905 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22682893 -0.00012044 -0.00012737 0.00000002 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.17850176 -0.00005715 -0.00005560 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.17452292 -0.00002772 -0.00002419 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17057548 -0.00008662 -0.00007049 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06316282 0.00007139 -0.00002389 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.14349711 -0.00028521 0.00023569 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.72344273 -0.00241081 -0.00224493 0.00000541 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59855470 0.00017744 0.00019146 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54898653 -0.00034353 -0.00038323 0.00000013 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50684682 -0.00068069 -0.00071168 0.00000048 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45827567 0.00021131 0.00025893 0.00000005 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27959637 0.00069638 0.00070892 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23126920 -0.00024139 -0.00021437 0.00000005 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.22729036 -0.00055527 -0.00051466 0.00000029 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22334292 0.00050719 0.00047275 0.00000024 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01039538 -0.00068967 0.00004315 -0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.006 0.09072966 0.00203410 -0.00097952 -0.00000199 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.72867469 0.00212482 0.00198773 0.00000422 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60378666 -0.00028964 -0.00025198 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55421849 0.00049099 0.00046279 0.00000023 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51207879 0.00084585 0.00082778 0.00000070 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46350764 -0.00032750 -0.00038742 0.00000013 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28482834 -0.00036792 -0.00037111 0.00000014 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.23650117 0.00073548 0.00067310 0.00000050 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.23252233 0.00082324 0.00076390 0.00000063 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.22857489 -0.00149788 -0.00138046 0.00000207 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00516341 0.00064401 -0.00001855 -0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.007 0.08549770 -0.00126183 0.00057733 -0.00000073 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29941794 -0.00096342 0.00109293 -0.00000105 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.76858215 -0.00065411 -0.00058793 0.00000038 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64369412 0.00009350 0.00003192 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59412595 0.00008892 0.00013912 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.55198625 -0.00020439 -0.00016953 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50341509 -0.00011224 -0.00011780 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32473580 0.00017278 0.00017102 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27640862 -0.00028581 -0.00026270 0.00000008 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27242978 0.00002906 0.00003730 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.26848234 0.00047347 0.00044425 0.00000021 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.03474404 -0.00012331 -0.00002767 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.04559024 0.00048417 -0.00011876 -0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.008 0.25951048 0.00040943 -0.00043932 -0.00000018 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10254842 0.10528888 -0.02577452 -0.00271377 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95387244 0.14624508 -0.02984333 -0.00436444 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33442577 0.18163648 -0.04213772 -0.00765375 VJTIM 2 Mu2.0008 In2.002 In1.005 4.16172075 0.12946058 -0.03131944 -0.00405463 VJTIM 2 Mu2.0011 In2.002 In1.005 4.21028745 -0.10580782 0.02529518 -0.00267643 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20861231 0.11730128 -0.02805889 -0.00329134 VJTIM 2 Mu2.0001 In2.003 In1.009 0.17103652 -0.00012502 0.00012684 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.09535917 -0.00007643 0.00005511 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 0.08212346 -0.00005355 0.00002621 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.01165488 0.00008221 -0.00000628 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24769065 -0.00006499 0.00005805 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.24834048 -0.00030815 0.00029296 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29628662 0.00003222 -0.00002528 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.00081704 0.00009607 -0.00000057 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23685281 0.00015091 -0.00013025 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.23750264 0.00010562 0.00000101 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28544878 -0.00013642 0.00014366 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.03203908 -0.00003525 -0.00000325 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20399669 -0.00005114 0.00004509 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.20464652 -0.00176669 0.00168307 -0.00000297 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25259266 -0.00012498 0.00012149 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29739194 -0.00032872 0.00034770 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.04503599 0.00003554 0.00000603 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19099978 -0.00007735 0.00006417 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 0.19164961 0.00066020 -0.00064813 -0.00000043 VJTIM 2 Mu2.0004 In2.003 In1.015 0.23959575 0.00015875 -0.00014813 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28439503 -0.00002653 0.00002032 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.07701853 -0.00008159 -0.00004770 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.15901724 -0.00003637 0.00002914 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.15966708 -0.00007272 0.00007967 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 0.20761321 0.00005462 -0.00003462 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25241249 0.00002741 -0.00003040 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.08942064 -0.00010763 -0.00005747 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.017 0.14661513 -0.00011404 0.00008324 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.017 0.14726497 -0.00154164 0.00118463 -0.00000183 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19521111 0.00006046 -0.00006183 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24001038 -0.00017226 0.00017748 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.017 0.28964531 0.00011956 -0.00012267 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.007 0.13144076 -0.00011144 0.00004104 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 0.10782550 -0.00000690 0.00003643 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.45412805 0.00057612 0.00054474 0.00000031 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21809228 0.00011282 0.00011237 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.21744245 0.00174574 0.00171158 0.00000299 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16949631 -0.00006370 -0.00005986 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12469703 0.00004712 0.00004169 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07506210 0.00017718 0.00009154 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09965326 -0.00001045 0.00001188 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10750964 0.00006199 -0.00003521 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14819326 0.00025564 -0.00022373 -0.00000006 VJTIM 2 Mu2.0010 In2.004 In1.009 0.15589176 -0.00052328 0.00044395 -0.00000023 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15607634 -0.00047455 0.00039423 -0.00000019 VJTIM 2 Mu2.0012 In2.004 In1.009 0.20446769 0.00020060 -0.00019580 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52980541 -0.00011798 -0.00021474 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29376963 -0.00014143 -0.00015032 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.29311980 -0.00149947 -0.00185785 0.00000279 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24517366 -0.00011926 -0.00008356 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20037439 -0.00004266 -0.00004573 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15073946 0.00012383 0.00007100 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.02397591 0.00008920 -0.00001144 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.03183229 0.00037294 -0.00007194 -0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.010 0.07251591 -0.00034837 0.00010555 -0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.010 0.08021441 0.00030358 -0.00013042 -0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.010 0.08039899 -0.00078420 0.00031992 -0.00000025 VJTIM 2 Mu2.0012 In2.004 In1.010 0.12879034 0.00305577 -0.00214274 -0.00000655 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.54304112 0.00072272 0.00078236 0.00000057 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30700535 0.00025686 0.00031426 0.00000008 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.30635551 0.00365544 0.00421640 0.00001541 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25840938 -0.00000454 -0.00006130 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21361010 0.00010602 0.00014334 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16397517 -0.00016891 -0.00012630 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.01074020 0.00015858 -0.00001011 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01859658 -0.00016819 0.00001951 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05928020 -0.00048182 0.00018279 -0.00000009 VJTIM 2 Mu2.0010 In2.004 In1.011 0.06697869 0.00008683 -0.00002117 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06716328 0.00049024 -0.00015556 -0.00000008 VJTIM 2 Mu2.0012 In2.004 In1.011 0.11555463 -0.00208589 0.00133638 -0.00000279 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.61350970 0.00010911 0.00003431 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37747393 0.00008588 0.00008779 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.37682410 0.00140305 0.00142514 0.00000200 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32887796 -0.00012111 -0.00009915 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28407868 0.00004279 0.00006696 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23444375 -0.00042640 -0.00040183 0.00000017 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.05972839 0.00007228 0.00002597 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05187200 0.00017867 0.00004783 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01118838 -0.00072449 -0.00004682 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.00348989 -0.00014255 -0.00000207 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00330531 0.00014551 0.00000338 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 0.04508604 0.00073942 -0.00019785 -0.00000015 VJTIM 2 Mu2.0013 In2.004 In1.012 0.23781432 -0.00024411 0.00035385 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.62434754 -0.00030524 -0.00034632 0.00000011 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38831177 -0.00003577 -0.00009545 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.38766193 -0.00100443 -0.00107974 0.00000108 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.33971580 0.00007753 0.00016211 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29491652 -0.00001681 -0.00002155 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24528159 0.00013964 0.00014887 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07056623 -0.00026943 -0.00013433 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06270984 0.00023386 0.00005935 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02202622 0.00086535 0.00012163 0.00000011 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.01432773 -0.00251027 -0.00020422 0.00000051 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01414315 -0.00050496 -0.00003765 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.013 0.03424820 0.00201464 -0.00041180 -0.00000083 VJTIM 2 Mu2.0013 In2.004 In1.013 0.22697648 -0.00099096 0.00087913 -0.00000087 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.65720366 0.00153289 0.00149437 0.00000229 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42116789 0.00056838 0.00055709 0.00000032 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.42051806 0.00706009 0.00799861 0.00005647 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37257192 0.00023116 0.00029904 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32777264 0.00020610 0.00028315 0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27813771 -0.00061373 -0.00060647 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10342235 -0.00034135 -0.00018711 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09556596 -0.00029884 -0.00017779 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05488234 -0.00081366 -0.00024073 0.00000020 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.04718385 -0.00261839 -0.00067924 0.00000178 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04699927 0.00045271 0.00013305 0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.014 0.00139208 0.00141452 -0.00001145 -0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.014 0.19412036 -0.00045167 0.00019190 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.67020057 -0.00063450 -0.00066059 0.00000042 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43416480 -0.00024684 -0.00022956 0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.43351497 -0.00259359 -0.00312435 0.00000810 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38556883 -0.00025453 -0.00027591 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.34076955 -0.00013885 -0.00015299 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.29113462 -0.00041392 -0.00040883 0.00000017 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11641926 0.00045028 0.00026433 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.10856287 0.00015866 0.00009568 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06787925 -0.00070608 -0.00028961 0.00000020 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06018076 0.00266032 0.00089788 0.00000239 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.05999618 0.00060161 0.00022430 0.00000013 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01160483 0.00084396 0.00005474 0.00000005 VJTIM 2 Mu2.0013 In2.004 In1.015 0.18112345 0.00054790 -0.00031061 -0.00000017 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.70218311 0.00021527 0.00010074 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46614734 -0.00002123 0.00001613 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.46549750 0.00076990 0.00075393 0.00000058 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41755136 -0.00023255 -0.00019430 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.37275209 0.00007958 0.00008549 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.32311716 0.00070560 0.00068137 0.00000048 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14840179 0.00050182 0.00035256 0.00000018 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.14054541 0.00024880 0.00018184 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.09986179 0.00014344 0.00009998 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09216329 -0.00027569 -0.00022883 0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09197871 -0.00135093 -0.00069439 0.00000094 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04358736 0.00238131 0.00057018 0.00000136 VJTIM 2 Mu2.0013 In2.004 In1.016 0.14914091 0.00027175 -0.00010967 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.27167121 0.00247029 -0.00344640 -0.00000851 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.71458522 0.00153280 0.00138157 0.00000212 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47854944 0.00046987 0.00055140 0.00000026 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.47789961 0.00689257 0.00777056 0.00005356 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42995347 0.00006410 -0.00003192 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38515420 0.00022268 0.00032718 0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33551927 0.00006555 0.00009562 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.16080390 0.00005478 0.00006288 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15294752 0.00000810 0.00001441 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11226390 -0.00080283 -0.00047947 0.00000038 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.10456540 -0.00077864 -0.00046347 0.00000036 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10438082 -0.00037507 -0.00030369 0.00000011 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.05598947 -0.00298519 -0.00091870 0.00000274 VJTIM 2 Mu2.0013 In2.004 In1.017 0.13673880 -0.00021403 0.00019780 -0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.017 0.25926910 0.00124090 -0.00171713 -0.00000213 VJTIM 2 Mu2.0001 In2.005 In1.007 0.05969116 0.00011449 -0.00003635 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29572693 0.00005261 -0.00006361 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.29637677 -0.00003736 -0.00014469 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.008 0.03607589 -0.00002477 -0.00000349 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.27211167 -0.00005132 0.00004992 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.27276150 -0.00003997 0.00015533 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.52587766 -0.00032780 -0.00045294 0.00000015 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.28984188 0.00004327 0.00004339 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.28919205 0.00143108 0.00148894 0.00000213 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24124591 0.00008984 0.00011512 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19644663 0.00005793 0.00002987 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14681171 0.00003911 0.00003536 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02790366 0.00015075 -0.00002491 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03576004 0.00000989 -0.00000213 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07644366 -0.00007079 0.00001641 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 0.08414216 0.00021683 -0.00009885 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.08432674 0.00036117 -0.00017311 -0.00000006 VJTIM 2 Mu2.0012 In2.005 In1.009 0.13271809 -0.00003064 0.00002169 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.60155501 0.00004940 0.00004958 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36551924 -0.00013985 -0.00018828 0.00000003 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.36486940 -0.00131013 -0.00161711 0.00000212 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.31692327 0.00016995 0.00017731 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27212399 -0.00003050 -0.00004689 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22248906 -0.00001804 -0.00003085 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.04777369 -0.00001710 -0.00000693 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.03991731 -0.00022849 -0.00005412 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 0.00076631 -0.00040472 0.00000131 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 0.00846481 -0.00008365 0.00000383 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 0.00864939 0.00108416 -0.00005722 -0.00000006 VJTIM 2 Mu2.0012 In2.005 In1.010 0.05704074 -0.00027798 0.00008703 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.010 0.24976901 -0.00074654 0.00110472 -0.00000082 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.61479072 -0.00041861 -0.00046452 0.00000019 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.37875495 0.00016133 0.00017008 0.00000003 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37810511 0.00257939 0.00297725 0.00000768 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33015898 -0.00004173 -0.00002124 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28535970 0.00005430 0.00002517 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23572477 0.00005815 0.00008012 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06100941 -0.00011297 -0.00004094 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.05315302 0.00011852 0.00003668 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01246940 0.00022946 0.00001344 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.00477091 0.00020639 0.00000532 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.00458633 -0.00055789 -0.00001599 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.011 0.04380502 0.00017764 -0.00004286 -0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.011 0.23653330 0.00041828 -0.00058248 -0.00000024 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.68525930 0.00031576 0.00023562 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.44922353 0.00002296 0.00002182 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44857370 0.00083810 0.00096684 0.00000081 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40062756 0.00010164 0.00011794 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35582828 0.00003275 0.00000226 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30619336 0.00002000 0.00001702 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13147799 0.00008780 0.00002406 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.12362161 -0.00024702 -0.00016086 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.08293799 -0.00013670 -0.00004664 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.07523949 -0.00000979 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In1.013 -0.09377582 -0.00018112 -0.00005852 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.08607733 0.00001081 0.00000569 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.08589275 0.00082109 0.00040481 0.00000033 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.03750140 -0.00019446 -0.00004060 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.15522688 0.00053680 -0.00044994 -0.00000024 VJTIM 2 Mu2.0014 In2.005 In1.013 0.27775717 0.00006037 -0.00003584 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.72895326 -0.00107281 -0.00087388 0.00000094 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49291749 0.00044954 0.00054992 0.00000025 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.49226766 0.00519647 0.00586845 0.00003050 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44432152 -0.00000059 -0.00002457 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.39952224 0.00018252 0.00016576 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.34988731 0.00004424 0.00004834 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.17517195 0.00005928 0.00002900 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.16731557 -0.00034991 -0.00029465 0.00000010 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.12663195 0.00014380 0.00013828 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.11893345 0.00010508 0.00006497 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.11874887 0.00047390 0.00030364 0.00000014 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.07035752 -0.00004742 -0.00001794 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.12237076 0.00006740 -0.00003580 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.24490105 -0.00094339 0.00132141 -0.00000125 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.74195017 0.00052216 0.00042851 0.00000022 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50591440 -0.00024803 -0.00031442 0.00000008 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.50526457 -0.00222851 -0.00255226 0.00000569 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45731843 0.00004450 0.00005554 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41251915 0.00003385 0.00000746 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36288422 0.00002946 0.00006529 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.18816886 -0.00019476 -0.00015731 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18031248 0.00011077 0.00009697 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.13962886 0.00008064 0.00008235 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.13193036 -0.00002225 -0.00002481 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13174578 0.00017185 0.00011466 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.08335443 -0.00002322 -0.00001025 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.10937385 -0.00009620 0.00007572 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 0.23190414 0.00090601 -0.00124894 -0.00000113 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.77393271 0.00013686 -0.00003545 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53789694 -0.00006689 -0.00006857 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.53724710 0.00062702 0.00077813 0.00000049 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48930097 -0.00003493 -0.00008812 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44450169 -0.00013008 -0.00013101 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39486676 -0.00000420 0.00000690 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22015139 -0.00034021 -0.00030856 0.00000010 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21229501 -0.00007605 -0.00007898 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17161139 0.00005138 0.00009150 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.16391290 0.00019873 0.00016462 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16372831 0.00067796 0.00055716 0.00000038 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.11533696 -0.00003853 -0.00002266 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.07739131 -0.00036983 0.00023947 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.19992161 0.00201880 -0.00258583 -0.00000522 VJTIM 2 Mu2.0015 In2.005 In1.016 0.28502887 0.00069450 -0.00112422 -0.00000078 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.78633482 -0.00081043 -0.00079120 0.00000064 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.55029905 0.00034286 0.00037579 0.00000013 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.54964921 0.00552185 0.00620956 0.00003429 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50170308 0.00007040 0.00014967 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45690380 0.00005282 0.00002786 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40726887 0.00002725 0.00002598 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23255350 -0.00004831 -0.00006656 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22469712 0.00006587 0.00005679 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18401350 -0.00016974 -0.00018157 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.17631500 0.00018876 0.00015986 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17613042 -0.00049631 -0.00041644 0.00000021 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.12773907 0.00009311 0.00006111 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.017 0.06498920 -0.00011798 0.00007638 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.18751950 0.00092166 -0.00116876 -0.00000108 VJTIM 2 Mu2.0015 In2.005 In1.017 0.27262676 -0.00010893 0.00012306 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.007 0.00692372 0.00006013 0.00000287 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24295949 0.00002194 -0.00001867 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.24360932 -0.00026946 0.00024202 -0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29155546 -0.00023819 0.00024783 -0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.01669155 0.00009255 0.00002424 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.21934422 -0.00020096 0.00016366 -0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.008 0.21999406 -0.00042250 0.00054695 -0.00000023 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26794019 0.00017441 -0.00017509 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57864510 -0.00082164 -0.00085702 0.00000070 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34260933 -0.00002127 0.00001781 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.34195949 0.00159208 0.00192521 0.00000307 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29401336 0.00027081 0.00029552 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24921408 0.00008787 0.00009021 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19957915 -0.00012696 -0.00017621 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02486378 0.00049553 0.00007453 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01700740 0.00009584 0.00001019 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02367622 -0.00116122 0.00016496 -0.00000019 VJTIM 2 Mu2.0010 In2.006 In1.009 0.03137472 0.00066808 -0.00011882 -0.00000008 VJTIM 2 Mu2.0011 In2.006 In1.009 0.03155930 0.00051778 -0.00008984 -0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.009 0.07995065 -0.00003563 0.00001787 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.27267892 -0.00035789 0.00056759 -0.00000020 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.65432245 0.00083109 0.00088104 0.00000073 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41828668 -0.00018885 -0.00023512 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.41763684 -0.00149354 -0.00174768 0.00000261 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.36969071 0.00038963 0.00036895 0.00000014 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32489143 0.00000538 -0.00001719 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27525650 -0.00001759 0.00000594 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10054114 0.00016008 0.00008817 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09268475 -0.00056906 -0.00028332 0.00000016 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05200113 -0.00066716 -0.00017819 0.00000012 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.04430264 -0.00039297 -0.00009656 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04411806 0.00119861 0.00030826 0.00000037 VJTIM 2 Mu2.0012 In2.006 In1.010 0.00427329 -0.00090184 0.00002303 -0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.010 0.19700157 -0.00212070 0.00242916 -0.00000515 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.66755816 -0.00138140 -0.00141850 0.00000196 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43152239 0.00009500 0.00011152 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.43087256 0.00255872 0.00308362 0.00000789 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38292642 -0.00002965 0.00002411 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33812714 0.00004508 0.00003724 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28849221 0.00000959 -0.00003306 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11377685 -0.00003105 -0.00002871 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.10592047 0.00039874 0.00022564 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06523685 -0.00011189 -0.00005456 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.05753835 0.00059379 0.00018409 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.05735377 -0.00056910 -0.00019917 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.00896242 0.00061540 0.00003295 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.011 0.18376586 0.00131243 -0.00142492 -0.00000187 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.73802675 -0.00035758 -0.00028112 0.00000010 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50199098 -0.00006807 -0.00004188 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.50134114 0.00069935 0.00069908 0.00000049 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45339500 0.00029325 0.00028664 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40859573 -0.00014569 -0.00015675 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35896080 0.00017413 0.00019935 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18424543 -0.00003366 -0.00003723 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.17638905 -0.00038033 -0.00029573 0.00000011 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13570543 -0.00027169 -0.00016775 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.12800693 0.00006426 0.00002186 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.12782235 0.00037366 0.00023458 0.00000009 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.07943100 -0.00025345 -0.00011573 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.012 0.11329727 0.00176050 -0.00094639 -0.00000167 VJTIM 2 Mu2.0014 In2.006 In1.012 0.23582757 -0.00018217 0.00003917 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.74886459 0.00020857 0.00023670 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51282881 0.00011117 0.00020462 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.51217898 -0.00030392 -0.00021207 0.00000006 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46423284 0.00017159 0.00008549 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41943356 -0.00000532 -0.00004570 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36979864 -0.00000125 0.00001635 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19508327 0.00047761 0.00042540 0.00000020 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.18722689 -0.00041512 -0.00034643 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.14654327 -0.00071865 -0.00052897 0.00000038 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.13884477 0.00041830 0.00030712 0.00000013 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.13866019 0.00075238 0.00054161 0.00000041 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.09026884 -0.00052175 -0.00026988 0.00000014 VJTIM 2 Mu2.0013 In2.006 In1.013 0.10245944 0.00093804 -0.00044638 -0.00000042 VJTIM 2 Mu2.0014 In2.006 In1.013 0.22498973 -0.00034545 0.00030769 -0.00000011 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.78172071 -0.00356937 -0.00300642 0.00001073 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54568493 0.00056472 0.00068573 0.00000039 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.54503510 0.00480446 0.00505568 0.00002429 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49708896 -0.00013850 -0.00023145 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45228969 0.00005414 0.00005877 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40265476 0.00042878 0.00045401 0.00000019 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.22793939 -0.00083684 -0.00077800 0.00000065 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22008301 0.00025652 0.00012332 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.17939939 -0.00030339 -0.00019436 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17170089 0.00098189 0.00083424 0.00000082 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17151631 0.00008339 0.00003490 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.12312496 -0.00008517 -0.00006672 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.014 0.06960331 -0.00146564 0.00060033 -0.00000088 VJTIM 2 Mu2.0014 In2.006 In1.014 0.19213361 -0.00079043 0.00086020 -0.00000068 VJTIM 2 Mu2.0015 In2.006 In1.014 0.27724087 -0.00087139 0.00081589 -0.00000071 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.79471762 0.00170992 0.00148259 0.00000254 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55868184 -0.00039299 -0.00044818 0.00000018 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.55803201 -0.00184450 -0.00204134 0.00000377 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.51008587 0.00026064 0.00026841 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46528660 -0.00003360 -0.00004314 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41565167 -0.00008684 -0.00011207 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24093630 0.00051213 0.00044875 0.00000023 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23307992 -0.00004830 -0.00000327 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19239630 -0.00040168 -0.00036088 0.00000014 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.18469780 -0.00046972 -0.00043640 0.00000020 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18451322 0.00012783 0.00006558 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.13612187 -0.00020963 -0.00014210 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.015 0.05660640 0.00135442 -0.00042746 -0.00000058 VJTIM 2 Mu2.0014 In2.006 In1.015 0.17913670 0.00052835 -0.00059022 -0.00000031 VJTIM 2 Mu2.0015 In2.006 In1.015 0.26424396 0.00041442 -0.00044166 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.82670015 -0.00002333 -0.00008180 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.59066438 -0.00020316 -0.00019463 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.59001455 -0.00009339 -0.00000749 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.54206841 -0.00003348 -0.00011284 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49726913 -0.00007150 -0.00006436 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44763420 -0.00027083 -0.00032173 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27291884 0.00030680 0.00026994 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26506245 0.00002185 0.00001334 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22437883 -0.00028230 -0.00024846 0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.21668034 0.00009793 0.00016929 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21649576 0.00066472 0.00065222 0.00000043 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.16810441 -0.00044548 -0.00036868 0.00000016 VJTIM 2 Mu2.0013 In2.006 In1.016 0.02462387 0.00083983 -0.00007442 -0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.016 0.14715416 0.00100392 -0.00104348 -0.00000105 VJTIM 2 Mu2.0015 In2.006 In1.016 0.23226143 0.00034381 -0.00056521 -0.00000019 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.83910226 -0.00313994 -0.00268190 0.00000842 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.60306649 0.00021091 0.00020979 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.60241665 0.00411348 0.00439918 0.00001810 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55447052 0.00023073 0.00036046 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50967124 0.00012042 0.00008502 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.46003631 0.00010063 0.00005885 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28532095 -0.00049008 -0.00050231 0.00000025 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27746456 0.00003665 0.00001053 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23678094 0.00008035 0.00002366 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.22908245 0.00058572 0.00056537 0.00000033 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22889786 -0.00015140 -0.00009747 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18050651 0.00060838 0.00053473 0.00000033 VJTIM 2 Mu2.0013 In2.006 In1.017 0.01222176 -0.00006536 0.00001692 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 0.13475206 0.00025673 -0.00029864 -0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.017 0.21985932 -0.00039498 0.00034725 -0.00000014 VJTIM 2 Mu2.0001 In2.007 In1.007 0.00169175 0.00020329 -0.00000137 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23772752 0.00017306 -0.00015487 -0.00000003 VJTIM 2 Mu2.0003 In2.007 In1.007 0.23837736 0.00057479 -0.00051504 -0.00000030 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28632349 -0.00038456 0.00039886 -0.00000015 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.02192352 -0.00003866 0.00000392 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21411226 0.00001939 -0.00000101 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.21476209 0.00078076 -0.00081447 -0.00000064 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26270823 0.00010019 -0.00011008 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.58387706 -0.00084953 -0.00078248 0.00000066 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34784129 -0.00024440 -0.00029661 0.00000007 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.34719146 -0.00313559 -0.00348035 0.00001091 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.29924532 0.00044452 0.00052351 0.00000023 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25444604 -0.00020218 -0.00028200 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20481112 0.00057809 0.00063021 0.00000036 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03009575 -0.00000444 -0.00000484 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02223937 -0.00012851 -0.00001873 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01844425 0.00066683 -0.00007552 -0.00000005 VJTIM 2 Mu2.0010 In2.007 In1.009 0.02614275 -0.00028053 0.00004549 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02632733 0.00063032 -0.00009406 -0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.009 0.07471868 0.00005101 -0.00003097 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.26744696 -0.00143449 0.00154746 -0.00000222 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65955442 -0.00006690 0.00001450 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42351865 -0.00000560 -0.00002433 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.42286881 0.00244993 0.00285864 0.00000700 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37492267 0.00066017 0.00072168 0.00000048 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33012340 0.00005092 0.00011351 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28048847 -0.00007100 -0.00012467 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.10577310 -0.00003072 0.00000089 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.09791672 -0.00022878 -0.00013884 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.05723310 -0.00195181 -0.00063391 0.00000124 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.04953460 0.00023919 0.00005525 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.04935002 0.00361645 0.00098537 0.00000356 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.00095867 0.00260128 0.00001491 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19176960 -0.00094072 0.00109958 -0.00000103 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.67279013 -0.00054346 -0.00055216 0.00000030 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43675436 -0.00024444 -0.00026602 0.00000007 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.43610452 -0.00301325 -0.00354881 0.00001069 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.38815839 -0.00011403 -0.00010734 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34335911 -0.00034140 -0.00045759 0.00000016 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29372418 0.00036642 0.00049004 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.11900882 -0.00005055 -0.00004629 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11115243 0.00012227 0.00009867 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.07046881 0.00126388 0.00050450 0.00000064 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.06277032 0.00016976 0.00006583 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.06258573 -0.00201370 -0.00069802 0.00000141 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.01419439 -0.00189914 -0.00015977 0.00000030 VJTIM 2 Mu2.0013 In2.007 In1.011 0.17853389 0.00091322 -0.00095491 -0.00000087 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.74325871 0.00016534 0.00022365 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50722294 -0.00008122 -0.00010885 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.50657311 -0.00007525 -0.00004277 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.45862697 0.00036967 0.00042193 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41382769 0.00009112 0.00005868 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36419276 -0.00039886 -0.00041520 0.00000017 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.18947740 0.00036729 0.00031045 0.00000011 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18162102 -0.00090802 -0.00072622 0.00000066 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14093740 -0.00086764 -0.00062773 0.00000054 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.13323890 -0.00031885 -0.00020055 0.00000006 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13305432 0.00142802 0.00096814 0.00000138 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.08466297 0.00050725 0.00025168 0.00000013 VJTIM 2 Mu2.0013 In2.007 In1.012 0.10806531 0.00245678 -0.00144495 -0.00000355 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23059560 -0.00084715 0.00109706 -0.00000093 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.75409655 0.00086912 0.00078256 0.00000068 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.51806078 -0.00015055 -0.00013410 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.51741095 -0.00086561 -0.00091589 0.00000079 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.46946481 0.00055279 0.00059895 0.00000033 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42466553 -0.00012351 -0.00009499 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37503060 -0.00029113 -0.00035580 0.00000010 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20031524 0.00100759 0.00088423 0.00000089 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19245885 -0.00219482 -0.00183728 0.00000403 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15177523 -0.00069532 -0.00050784 0.00000035 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.14407674 -0.00230633 -0.00168261 0.00000388 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.14389216 0.00264517 0.00189504 0.00000501 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.09550081 0.00175205 0.00094001 0.00000165 VJTIM 2 Mu2.0013 In2.007 In1.013 0.09722747 0.00156988 -0.00080961 -0.00000127 VJTIM 2 Mu2.0014 In2.007 In1.013 0.21975776 -0.00023415 0.00019615 -0.00000005 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.78695267 -0.00001318 -0.00015870 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55091690 -0.00020897 -0.00019156 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.55026707 -0.00476277 -0.00525888 0.00002505 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50232093 0.00040012 0.00041395 0.00000017 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45752165 -0.00033311 -0.00042396 0.00000014 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40788672 -0.00058175 -0.00052754 0.00000031 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23317136 0.00149204 0.00142075 0.00000212 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.22531498 -0.00241302 -0.00224384 0.00000541 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18463136 -0.00117517 -0.00103619 0.00000122 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.17693286 -0.00267943 -0.00220500 0.00000591 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.17674828 0.00210045 0.00171867 0.00000361 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.12835693 0.00138799 0.00090962 0.00000126 VJTIM 2 Mu2.0013 In2.007 In1.014 0.06437135 -0.00038567 0.00017642 -0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.014 0.18690164 0.00102838 -0.00117627 -0.00000121 VJTIM 2 Mu2.0015 In2.007 In1.014 0.27200891 0.00067136 -0.00043414 -0.00000029 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.79994958 -0.00026279 -0.00009259 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56391381 -0.00003362 0.00000009 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.56326398 0.00234797 0.00268171 0.00000630 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51531784 0.00004898 0.00006782 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.47051856 0.00061671 0.00064127 0.00000040 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42088363 0.00007027 0.00014063 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24616827 -0.00077247 -0.00073479 0.00000057 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.23831188 0.00102056 0.00096582 0.00000099 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.19762826 -0.00044136 -0.00039677 0.00000018 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.18992977 0.00231394 0.00203319 0.00000470 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.18974519 0.00111175 0.00099525 0.00000111 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.14135384 0.00076571 0.00053669 0.00000041 VJTIM 2 Mu2.0013 In2.007 In1.015 0.05137444 0.00059151 -0.00020043 -0.00000012 VJTIM 2 Mu2.0014 In2.007 In1.015 0.17390473 -0.00095101 0.00104516 -0.00000099 VJTIM 2 Mu2.0015 In2.007 In1.015 0.25901200 -0.00035786 0.00026320 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.83193212 -0.00072374 -0.00047283 0.00000034 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59589635 -0.00023523 -0.00020203 0.00000005 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.59524651 0.00066645 0.00067818 0.00000045 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54730038 -0.00016153 -0.00020242 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.50250110 -0.00074321 -0.00076203 0.00000057 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45286617 0.00094509 0.00101273 0.00000096 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27815080 -0.00046192 -0.00043960 0.00000020 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27029442 0.00031434 0.00028830 0.00000009 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.22961080 -0.00100766 -0.00094105 0.00000095 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22191230 0.00020629 0.00004932 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22172772 0.00116107 0.00096880 0.00000112 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17333637 0.00242653 0.00193909 0.00000471 VJTIM 2 Mu2.0013 In2.007 In1.016 0.01939190 0.00121702 -0.00013426 -0.00000016 VJTIM 2 Mu2.0014 In2.007 In1.016 0.14192220 -0.00188566 0.00183541 -0.00000346 VJTIM 2 Mu2.0015 In2.007 In1.016 0.22702946 -0.00064280 0.00082827 -0.00000053 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.84433423 -0.00075922 -0.00066657 0.00000051 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60829846 -0.00037339 -0.00041335 0.00000015 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.60764862 -0.00403370 -0.00439969 0.00001775 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55970248 0.00030709 0.00039208 0.00000012 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51490321 -0.00109489 -0.00114725 0.00000126 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46526828 0.00016607 0.00030547 0.00000005 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29055291 -0.00001755 -0.00002737 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28269653 0.00001577 0.00007262 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24201291 0.00093700 0.00093032 0.00000087 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.23431441 -0.00035536 -0.00038292 0.00000014 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23412983 -0.00243640 -0.00239289 0.00000583 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.18573848 -0.00301999 -0.00252685 0.00000763 VJTIM 2 Mu2.0013 In2.007 In1.017 0.00698979 0.00102773 -0.00004092 -0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.017 0.12952009 -0.00082016 0.00078073 -0.00000064 VJTIM 2 Mu2.0015 In2.007 In1.017 0.21462735 0.00011487 -0.00014492 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29651196 0.00066200 -0.00074510 -0.00000049 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.03821571 0.00006761 -0.00000045 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19782006 0.00007532 -0.00005938 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.19846990 -0.00006249 0.00004436 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24641604 -0.00019909 0.00019527 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29121531 -0.00003569 0.00002866 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.06183097 0.00002406 0.00003798 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17420480 -0.00006295 0.00005224 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.17485463 -0.00009687 0.00011054 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22280077 0.00010878 -0.00010676 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.26760005 0.00000847 -0.00000554 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.62378452 -0.00054144 -0.00053943 0.00000029 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38774875 -0.00004177 -0.00003592 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.38709892 0.00037742 0.00050388 0.00000019 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33915278 0.00029212 0.00032670 0.00000010 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29435350 0.00005702 0.00006448 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24471857 -0.00011711 -0.00020438 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.07000321 0.00018904 0.00006412 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06214682 0.00001173 -0.00000079 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02146320 -0.00038574 -0.00004641 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01376471 0.00054551 0.00004414 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01358013 0.00074425 0.00005638 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.009 0.03481122 -0.00036095 0.00007392 -0.00000003 VJTIM 2 Mu2.0013 In2.008 In1.009 0.22753950 -0.00075554 0.00083167 -0.00000063 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.69946187 0.00033154 0.00037123 0.00000012 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46342610 -0.00013445 -0.00015942 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.46277627 -0.00039097 -0.00045527 0.00000018 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41483013 0.00041924 0.00038320 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.37003085 0.00005630 0.00003617 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.32039593 -0.00006503 -0.00002358 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14568056 -0.00000328 0.00001367 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.13782418 -0.00012923 -0.00007548 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09714056 -0.00041547 -0.00019485 0.00000008 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.08944206 0.00004856 0.00006438 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.08925748 0.00045368 0.00019443 0.00000009 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.04086613 -0.00423934 -0.00097732 0.00000414 VJTIM 2 Mu2.0013 In2.008 In1.010 0.15186215 -0.00111817 0.00103540 -0.00000116 VJTIM 2 Mu2.0014 In2.008 In1.010 0.27439244 0.00012483 -0.00017425 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.71269759 -0.00060868 -0.00064093 0.00000039 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47666182 -0.00001065 0.00001476 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.47601198 0.00067407 0.00080464 0.00000054 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42806584 -0.00009236 -0.00004194 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38326657 -0.00006963 -0.00003857 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33363164 -0.00006791 -0.00019901 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.15891627 0.00004775 0.00002393 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15105989 -0.00001150 -0.00000675 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11037627 0.00001960 0.00000737 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.10267777 -0.00007050 -0.00009433 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10249319 -0.00003144 -0.00002914 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.05410184 0.00291116 0.00088293 0.00000257 VJTIM 2 Mu2.0013 In2.008 In1.011 0.13862643 0.00079826 -0.00065204 -0.00000052 VJTIM 2 Mu2.0014 In2.008 In1.011 0.26115673 0.00002684 0.00001594 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.78316617 0.00000709 0.00001601 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54713040 -0.00005508 -0.00003107 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.54648056 0.00019137 0.00018805 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49853443 0.00022898 0.00022585 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45373515 -0.00013453 -0.00012435 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40410022 0.00016377 0.00013910 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.22938486 -0.00006341 -0.00004634 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22152847 -0.00001904 0.00000216 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18084485 -0.00008504 -0.00003874 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.17314636 0.00029412 0.00020532 0.00000006 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17296178 -0.00016794 -0.00021060 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.12457043 -0.00111784 -0.00071483 0.00000080 VJTIM 2 Mu2.0013 In2.008 In1.012 0.06815785 0.00149026 -0.00054618 -0.00000081 VJTIM 2 Mu2.0014 In2.008 In1.012 0.19068814 -0.00018361 0.00013144 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.27579541 0.00010008 -0.00015782 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.79400401 0.00019172 0.00020542 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55796824 0.00001751 0.00005529 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.55731840 -0.00012421 -0.00009531 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50937227 0.00030570 0.00025813 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46457299 -0.00004304 -0.00006770 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41493806 0.00000445 0.00001340 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24022269 0.00012997 0.00009178 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23236631 0.00009388 0.00009588 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19168269 -0.00020115 -0.00015853 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.18398420 0.00253359 0.00218603 0.00000554 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18379961 0.00058574 0.00049407 0.00000029 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.13540826 -0.00320338 -0.00219484 0.00000703 VJTIM 2 Mu2.0013 In2.008 In1.013 0.05732001 0.00077022 -0.00024215 -0.00000019 VJTIM 2 Mu2.0014 In2.008 In1.013 0.17985031 -0.00022967 0.00018623 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.26495757 0.00017675 -0.00024458 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.82686013 -0.00155473 -0.00134409 0.00000209 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.59082436 0.00020742 0.00026732 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.59017452 0.00133694 0.00134939 0.00000180 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54222839 0.00015571 0.00010492 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49742911 -0.00003378 0.00002118 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44779418 0.00000699 -0.00011828 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27307882 -0.00026218 -0.00025400 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26522243 0.00015872 0.00017858 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22453881 0.00007942 0.00009957 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.21684032 0.00231938 0.00202439 0.00000470 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21665574 -0.00057940 -0.00057401 0.00000033 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.16826439 -0.00254911 -0.00197102 0.00000502 VJTIM 2 Mu2.0013 In2.008 In1.014 0.02446389 -0.00063894 0.00009416 -0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.014 0.14699418 -0.00017521 0.00015613 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.014 0.23210145 -0.00023896 0.00020504 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.83985704 0.00079702 0.00071002 0.00000057 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60382127 -0.00022269 -0.00020803 0.00000005 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.60317143 -0.00052627 -0.00055888 0.00000029 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55522530 0.00010073 0.00009706 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.51042602 -0.00000007 -0.00002223 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.46079109 0.00063404 0.00061374 0.00000039 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28607572 0.00015319 0.00013284 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27821934 -0.00018892 -0.00015589 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23753572 0.00041689 0.00045245 0.00000019 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.22983723 -0.00257944 -0.00259189 0.00000669 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.22965264 -0.00114822 -0.00122150 0.00000140 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18126129 -0.00087147 -0.00072305 0.00000063 VJTIM 2 Mu2.0013 In2.008 In1.015 0.01146698 0.00071378 -0.00004730 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 0.13399728 0.00009649 -0.00009333 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.21910454 0.00011332 -0.00010850 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.87183958 -0.00004082 -0.00005829 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.63580380 -0.00026257 -0.00021049 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.63515397 -0.00000216 0.00003879 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58720783 0.00000367 -0.00006286 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.54240856 -0.00004893 -0.00003215 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.49277363 -0.00083278 -0.00079605 0.00000066 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31805826 0.00022264 0.00022774 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.31020188 -0.00045140 -0.00040802 0.00000018 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26951826 -0.00066649 -0.00075561 0.00000050 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26181976 0.00136096 0.00150535 0.00000205 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.26163518 0.00112256 0.00130214 0.00000146 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21324383 -0.00307311 -0.00271207 0.00000833 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.02051556 0.00070069 0.00006521 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.016 0.10201474 0.00024007 -0.00019219 -0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.016 0.18712200 0.00009850 -0.00014852 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 0.26900661 0.00079655 -0.00076923 -0.00000061 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.88424168 -0.00145512 -0.00126424 0.00000184 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64820591 0.00002783 0.00002060 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.64755608 0.00117463 0.00122090 0.00000143 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59960994 0.00012415 0.00023383 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.55481066 -0.00014317 -0.00007471 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.50517574 -0.00049686 -0.00063051 0.00000031 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.33046037 -0.00016128 -0.00012150 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32260399 0.00002952 -0.00000393 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.28192037 -0.00071830 -0.00076423 0.00000055 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27422187 0.00063396 0.00074224 0.00000047 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27403729 0.00127613 0.00132043 0.00000169 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22564594 0.00402055 0.00365052 0.00001468 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.03291766 0.00032406 0.00004174 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.017 0.08961263 0.00005850 -0.00004989 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.17471989 -0.00010298 0.00007253 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.25660451 0.00032471 -0.00032415 -0.00000011 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.05766701 -0.00001906 0.00000205 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17836876 0.00005225 -0.00004054 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 0.17901859 -0.00051961 0.00047456 -0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22696473 -0.00040621 0.00038137 -0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27176401 -0.00012403 0.00010694 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.08128228 -0.00009832 -0.00006043 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15475349 -0.00004525 0.00005055 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.15540333 -0.00060741 0.00037804 -0.00000023 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20334946 0.00004248 -0.00004152 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24814874 -0.00016683 0.00016945 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29778367 0.00043171 -0.00044260 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.64323583 0.00035941 0.00035931 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40720006 0.00015137 0.00014921 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.40655022 0.00178723 0.00192535 0.00000344 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35860409 0.00060545 0.00071270 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31380481 0.00016219 0.00019073 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26416988 -0.00057186 -0.00061396 0.00000035 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.08945451 -0.00080099 -0.00037598 0.00000030 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08159813 -0.00051673 -0.00022971 0.00000012 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04091451 -0.00048805 -0.00010468 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03321602 -0.00091144 -0.00016549 0.00000015 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03303143 0.00052577 0.00009449 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.009 0.01535992 -0.00036229 0.00002887 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.20808819 -0.00205962 0.00198808 -0.00000409 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.71891318 -0.00036963 -0.00033169 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48287741 -0.00030788 -0.00031278 0.00000010 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.48222758 -0.00122078 -0.00121770 0.00000149 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43428144 0.00056072 0.00068787 0.00000039 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.38948216 0.00007673 0.00002481 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.33984723 0.00033965 0.00035426 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16513187 0.00070516 0.00050181 0.00000035 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.15727548 0.00000019 0.00003036 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.11659186 0.00008977 0.00004903 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.10889337 0.00047892 0.00025084 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.10870879 0.00032049 0.00016960 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.06031744 0.00043793 0.00014547 0.00000006 VJTIM 2 Mu2.0013 In2.009 In1.010 0.13241084 0.00032074 -0.00025034 -0.00000008 VJTIM 2 Mu2.0014 In2.009 In1.010 0.25494113 0.00028567 -0.00033711 -0.00000010 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.73214889 0.00135789 0.00118598 0.00000161 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49611312 0.00010833 0.00013639 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.49546329 0.00009275 0.00006804 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44751715 0.00012780 0.00012066 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40271787 0.00005904 0.00009671 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35308295 -0.00082161 -0.00091179 0.00000075 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.17836758 0.00010044 0.00009292 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17051120 -0.00061569 -0.00043612 0.00000027 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.12982758 -0.00021468 -0.00012874 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.12212908 -0.00115657 -0.00068720 0.00000079 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12194450 0.00036964 0.00023329 0.00000009 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.07355315 -0.00067927 -0.00026194 0.00000018 VJTIM 2 Mu2.0013 In2.009 In1.011 0.11917513 0.00058385 -0.00035708 -0.00000021 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24170542 -0.00016757 0.00015740 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.80261748 0.00089394 0.00065196 0.00000058 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56658171 -0.00007577 -0.00014949 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.56593187 -0.00108616 -0.00106473 0.00000116 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51798574 0.00041663 0.00045666 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47318646 -0.00023012 -0.00021777 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42355153 -0.00010872 -0.00011107 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.24883616 0.00064309 0.00059485 0.00000038 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24097978 -0.00009929 -0.00004759 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20029616 -0.00005108 -0.00004936 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.19259766 -0.00009042 -0.00006894 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19241308 0.00050926 0.00042748 0.00000022 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.14402173 -0.00003524 -0.00001820 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.04870654 0.00232491 -0.00062662 -0.00000146 VJTIM 2 Mu2.0014 In2.009 In1.012 0.17123684 -0.00011024 0.00008592 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.25634410 0.00004520 -0.00001395 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.81345532 -0.00089078 -0.00066227 0.00000059 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57741954 -0.00018636 -0.00021432 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.57676971 0.00174678 0.00177785 0.00000311 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52882357 0.00018378 0.00023651 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48402430 0.00003179 -0.00003618 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43438937 0.00054125 0.00059823 0.00000032 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.25967400 -0.00105373 -0.00105333 0.00000111 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25181762 0.00018580 0.00013629 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21113400 -0.00017020 -0.00014662 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.20343550 0.00051460 0.00043172 0.00000022 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20325092 -0.00011592 -0.00012226 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.15485957 0.00052509 0.00038849 0.00000020 VJTIM 2 Mu2.0013 In2.009 In1.013 0.03786870 0.00073336 -0.00014211 -0.00000010 VJTIM 2 Mu2.0014 In2.009 In1.013 0.16039900 -0.00042999 0.00035986 -0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.013 0.24550626 -0.00023140 0.00019638 -0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.84631144 0.00097466 0.00077517 0.00000076 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.61027567 -0.00017472 -0.00016837 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.60962583 -0.00095745 -0.00088835 0.00000085 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.56167969 0.00011560 0.00014885 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.51688042 -0.00000161 0.00004982 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.46724549 -0.00016732 -0.00017191 0.00000003 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.29253012 0.00040853 0.00041153 0.00000017 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.28467374 0.00023885 0.00027175 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.24399012 0.00015354 0.00013539 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.23629162 -0.00046283 -0.00041720 0.00000019 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.23610704 0.00005107 0.00006085 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.18771569 0.00024615 0.00020332 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.014 0.00501258 -0.00025714 0.00000543 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 0.12754288 0.00021716 -0.00014423 -0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.014 0.21265014 0.00016414 -0.00016708 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.014 0.29453475 -0.00019575 0.00022578 -0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.85930835 0.00042015 0.00024200 0.00000010 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.62327258 0.00005930 0.00007011 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.62262274 -0.00024624 -0.00027147 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.57467660 0.00042768 0.00045808 0.00000020 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.52987733 -0.00013969 -0.00014681 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.48024240 -0.00066794 -0.00073256 0.00000049 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.30552703 0.00033195 0.00034067 0.00000011 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.29767065 -0.00052927 -0.00048359 0.00000026 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.25698703 -0.00018626 -0.00019023 0.00000004 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.24928853 -0.00039217 -0.00035714 0.00000014 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.24910395 0.00059690 0.00060495 0.00000036 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.20071260 -0.00012085 -0.00009414 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.00798433 0.00068808 0.00003127 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.015 0.11454597 -0.00008006 0.00004126 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.015 0.19965323 -0.00000414 0.00002306 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.015 0.28153784 0.00065702 -0.00075922 -0.00000050 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.89129088 0.00085364 0.00061965 0.00000053 VJTIM 2 Mu2.0002 In2.009 In1.016 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Mu1.0007 Se1.024 0.26036911 -0.00018858 0.00021337 -0.00000004 ATVX 1 Mu1.0008 Se1.024 0.27873000 0.00003065 -0.00003948 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.27904771 -0.00001117 0.00001469 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.28909416 0.00005233 -0.00008591 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.29115829 0.00002103 -0.00003457 0.00000000 ATVX 1 Mu1.0001 Se1.025 0.23255506 0.00001020 -0.00000460 0.00000000 ATVX 1 Mu1.0002 Se1.025 0.25242997 0.00000982 -0.00000371 0.00000000 ATVX 1 Mu1.0003 Se1.025 0.25370463 -0.00000386 0.00000406 0.00000000 ATVX 1 Mu1.0004 Se1.025 0.26341180 0.00001184 -0.00001313 0.00000000 ATVX 1 Mu1.0005 Se1.025 0.26683358 -0.00000385 0.00001112 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.28611771 0.00004290 -0.00001876 0.00000000 ATVX 1 Mu1.0007 Se1.025 0.28620190 0.00005617 -0.00004746 0.00000000 ATVX 1 Mu1.0001 Se1.026 0.24391986 -0.00003057 0.00003340 0.00000000 ATVX 1 Mu1.0002 Se1.026 0.26379477 -0.00004144 0.00004412 0.00000000 ATVX 1 Mu1.0003 Se1.026 0.26506942 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ATVX 2 Mu2.0003 Se2.014 0.27333087 0.00002262 -0.00003578 0.00000000 ATVX 2 Mu2.0004 Se2.014 0.28540259 0.00001362 -0.00001998 0.00000000 ATVX 2 Mu2.0001 Se2.015 0.28268972 -0.00017554 0.00025242 -0.00000004 ATVX 2 Mu2.0002 Se2.015 0.28397782 -0.00001801 0.00002792 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.024 0.29147682 0.00009016 -0.00010957 -0.00000001 AIVX 1 Mu1.0001 In1.011 Se1.024 0.27824110 0.00008750 -0.00010637 -0.00000001 AIVX 1 Mu1.0001 In1.012 Se1.024 0.20777252 -0.00002313 0.00002393 0.00000000 AIVX 1 Mu1.0002 In1.012 Se1.024 0.23313163 -0.00004517 0.00006504 0.00000000 AIVX 1 Mu1.0003 In1.012 Se1.024 0.23801132 -0.00001886 0.00002429 0.00000000 AIVX 1 Mu1.0004 In1.012 Se1.024 0.28330346 0.00000231 -0.00000633 0.00000000 AIVX 1 Mu1.0005 In1.012 Se1.024 0.28789379 -0.00000522 0.00000348 0.00000000 AIVX 1 Mu1.0001 In1.013 Se1.024 0.19693468 0.00001015 -0.00000928 0.00000000 AIVX 1 Mu1.0002 In1.013 Se1.024 0.22229379 -0.00000246 0.00000459 0.00000000 AIVX 1 Mu1.0003 In1.013 Se1.024 0.22717348 0.00001371 -0.00001081 0.00000000 AIVX 1 Mu1.0004 In1.013 Se1.024 0.27246562 0.00003858 -0.00005740 0.00000000 AIVX 1 Mu1.0005 In1.013 Se1.024 0.27705595 -0.00000367 0.00000087 0.00000000 AIVX 1 Mu1.0006 In1.013 Se1.024 0.29546245 -0.00006326 0.00011091 -0.00000001 AIVX 1 Mu1.0001 In1.014 Se1.024 0.16407856 0.00000150 -0.00000211 0.00000000 AIVX 1 Mu1.0002 In1.014 Se1.024 0.18943767 0.00001182 -0.00002645 0.00000000 AIVX 1 Mu1.0003 In1.014 Se1.024 0.19431736 0.00001463 -0.00000914 0.00000000 AIVX 1 Mu1.0004 In1.014 Se1.024 0.23960950 -0.00000610 0.00000739 0.00000000 AIVX 1 Mu1.0005 In1.014 Se1.024 0.24419983 -0.00000898 0.00001333 0.00000000 AIVX 1 Mu1.0006 In1.014 Se1.024 0.26260633 0.00004675 -0.00007699 0.00000000 AIVX 1 Mu1.0007 In1.014 Se1.024 0.27370083 0.00023031 -0.00031215 -0.00000007 AIVX 1 Mu1.0008 In1.014 Se1.024 0.28700401 -0.00001549 0.00001685 0.00000000 AIVX 1 Mu1.0009 In1.014 Se1.024 0.28965356 0.00009044 -0.00012263 -0.00000001 AIVX 1 Mu1.0001 In1.015 Se1.024 0.15108165 0.00001043 -0.00000910 0.00000000 AIVX 1 Mu1.0002 In1.015 Se1.024 0.17644076 0.00007687 -0.00007167 -0.00000001 AIVX 1 Mu1.0003 In1.015 Se1.024 0.18132045 -0.00002125 0.00001713 0.00000000 AIVX 1 Mu1.0004 In1.015 Se1.024 0.22661259 0.00003560 -0.00004199 0.00000000 AIVX 1 Mu1.0005 In1.015 Se1.024 0.23120292 -0.00000280 0.00000287 0.00000000 AIVX 1 Mu1.0006 In1.015 Se1.024 0.24960942 0.00006679 -0.00007925 -0.00000001 AIVX 1 Mu1.0007 In1.015 Se1.024 0.26070392 -0.00003650 0.00005514 0.00000000 AIVX 1 Mu1.0008 In1.015 Se1.024 0.27400710 -0.00001924 0.00002936 0.00000000 AIVX 1 Mu1.0009 In1.015 Se1.024 0.27665665 -0.00000405 0.00000944 0.00000000 AIVX 1 Mu1.0001 In1.016 Se1.024 0.11909912 0.00000327 -0.00000140 0.00000000 AIVX 1 Mu1.0002 In1.016 Se1.024 0.14445823 0.00003085 -0.00001747 0.00000000 AIVX 1 Mu1.0003 In1.016 Se1.024 0.14933792 -0.00001317 0.00000880 0.00000000 AIVX 1 Mu1.0004 In1.016 Se1.024 0.19463006 0.00001579 -0.00001321 0.00000000 AIVX 1 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0.00001026 -0.00000972 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.016 0.15476572 -0.00012555 0.00011015 -0.00000001 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.016 0.16613051 0.00001434 -0.00002100 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.016 0.18722782 0.00022592 -0.00024296 -0.00000005 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.016 0.19682837 0.00001769 -0.00001211 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.016 0.22381982 -0.00012698 0.00014499 -0.00000002 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.016 0.23958465 -0.00014869 0.00016876 -0.00000003 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.016 0.25083231 0.00011052 -0.00016176 -0.00000002 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.016 0.27228213 -0.00001607 -0.00001933 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.016 0.28721878 0.00012773 -0.00018027 -0.00000002 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.016 0.29654212 -0.00000791 0.00001763 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.010 0.28890853 -0.00048330 0.00060561 -0.00000029 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.011 0.27567282 -0.00090631 0.00112489 -0.00000102 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.012 0.20520423 0.00010886 -0.00013972 -0.00000002 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.012 0.23103701 0.00049262 -0.00055886 -0.00000028 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.012 0.24240181 -0.00006434 0.00007819 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.012 0.26349912 0.00011458 -0.00017157 -0.00000002 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.012 0.27309966 0.00031822 -0.00040213 -0.00000013 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.013 0.19436639 0.00016621 -0.00017148 -0.00000003 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.013 0.22019918 0.00000587 -0.00001445 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.013 0.23156397 -0.00071592 0.00085271 -0.00000061 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.013 0.25266128 -0.00029503 0.00039950 -0.00000012 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.013 0.26226182 -0.00025712 0.00034061 -0.00000009 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.013 0.28925328 0.00010067 -0.00013642 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.014 0.16151027 -0.00034289 0.00028895 -0.00000010 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.014 0.18734305 0.00030444 -0.00032024 -0.00000010 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.014 0.19870785 -0.00026104 0.00024565 -0.00000006 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.014 0.21980516 0.00069486 -0.00080545 -0.00000056 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.014 0.22940570 0.00077734 -0.00093881 -0.00000073 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.014 0.25639716 -0.00036823 0.00041936 -0.00000015 VJAIP 1 Mu1.0001 Se1.030 In1.017 In1.014 0.27216198 0.00093656 -0.00116105 -0.00000109 VJAIP 1 Mu1.0001 Se1.031 In1.017 In1.014 0.28340965 0.00129067 -0.00174896 -0.00000226 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.015 0.14851336 -0.00006270 0.00006382 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.015 0.17434615 0.00003857 -0.00002244 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.015 0.18571094 0.00032257 -0.00032171 -0.00000010 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.015 0.20680825 -0.00004069 0.00002035 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.015 0.21640879 -0.00011176 0.00013214 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.015 0.24340025 0.00005370 -0.00003683 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.017 In1.015 0.25916507 0.00011368 -0.00011720 -0.00000001 VJAIP 1 Mu1.0001 Se1.031 In1.017 In1.015 0.27041274 -0.00042684 0.00056124 -0.00000024 VJAIP 1 Mu1.0001 Se1.032 In1.017 In1.015 0.29186255 0.00006733 -0.00016567 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.016 0.11653083 -0.00006878 0.00002468 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.016 0.14236361 -0.00020358 0.00015075 -0.00000003 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.016 0.15372840 0.00011209 -0.00009048 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.016 0.17482572 0.00031971 -0.00032657 -0.00000010 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.016 0.18442626 0.00016935 -0.00015097 -0.00000003 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.016 0.21141771 -0.00021328 0.00018326 -0.00000004 VJAIP 1 Mu1.0001 Se1.030 In1.017 In1.016 0.22718254 -0.00016176 0.00017280 -0.00000003 VJAIP 1 Mu1.0001 Se1.031 In1.017 In1.016 0.23843020 -0.00021258 0.00029047 -0.00000006 VJAIP 1 Mu1.0001 Se1.032 In1.017 In1.016 0.25988002 -0.00012311 0.00010868 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In1.017 In1.016 0.27481667 0.00049200 -0.00074551 -0.00000037 VJAIP 1 Mu1.0001 Se1.034 In1.017 In1.016 0.28414001 -0.00040094 0.00047201 -0.00000019 VJAIP 1 Mu1.0001 Se1.035 In1.017 In1.016 0.29227510 0.00067069 -0.00087638 -0.00000059 VJAIP 1 Mu1.0001 Se1.036 In1.017 In1.016 0.29808295 -0.00041118 0.00044919 -0.00000018 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.017 0.10412872 -0.00034723 0.00020335 -0.00000007 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.017 0.12996150 0.00028599 -0.00025695 -0.00000007 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.017 0.14132629 0.00009054 -0.00011620 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.017 0.16242361 0.00069182 -0.00066758 -0.00000046 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.017 0.17202415 0.00056341 -0.00055797 -0.00000031 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.017 0.19901561 -0.00036693 0.00034626 -0.00000013 VJAIP 1 Mu1.0001 Se1.030 In1.017 In1.017 0.21478043 0.00084255 -0.00097414 -0.00000082 VJAIP 1 Mu1.0001 Se1.031 In1.017 In1.017 0.22602809 0.00063207 -0.00080345 -0.00000051 VJAIP 1 Mu1.0001 Se1.032 In1.017 In1.017 0.24747791 0.00013071 -0.00017204 -0.00000002 VJAIP 1 Mu1.0001 Se1.033 In1.017 In1.017 0.26241456 0.00069767 -0.00102968 -0.00000072 VJAIP 1 Mu1.0001 Se1.034 In1.017 In1.017 0.27173790 0.00007434 -0.00009368 -0.00000001 VJAIP 1 Mu1.0001 Se1.035 In1.017 In1.017 0.27987300 0.00094074 -0.00122830 -0.00000116 VJAIP 1 Mu1.0001 Se1.036 In1.017 In1.017 0.28568084 -0.00005053 0.00009650 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29343655 0.00010258 -0.00013276 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.006 0.24066910 -0.00024375 0.00028633 -0.00000007 VJAIP 1 Mu1.0001 Se1.025 In2.006 In2.006 0.26650189 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Mu1.0001 Se1.028 In2.007 In2.007 0.29810060 0.00066396 -0.00085852 -0.00000057 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.005 0.24829712 0.00002302 -0.00002544 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27412991 0.00001694 -0.00002584 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.005 0.28549470 -0.00004503 0.00006893 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.006 0.19552968 -0.00005666 0.00006030 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.006 0.22136246 -0.00001900 0.00002600 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.006 0.23272726 0.00005612 -0.00007535 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.006 0.25382457 0.00007382 -0.00009456 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.006 0.26342511 0.00009730 -0.00011577 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.006 0.29041657 -0.00004037 0.00005074 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19029771 0.00011697 -0.00012751 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21613050 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Se1.031 In2.008 In2.008 0.27228963 0.00001060 -0.00001406 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.008 In2.008 0.29373945 -0.00001931 0.00002863 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.005 0.22884582 0.00000105 0.00000492 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25467860 0.00001271 -0.00001466 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26604339 0.00028553 -0.00033665 -0.00000010 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28714070 0.00007967 -0.00010209 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29674125 -0.00009845 0.00010586 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.006 0.17607837 -0.00041104 0.00040910 -0.00000017 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20191116 0.00001631 -0.00001523 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21327595 0.00021178 -0.00025902 -0.00000005 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23437326 0.00060004 -0.00070999 -0.00000043 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24397381 0.00042384 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Se1.024 In2.009 In2.008 0.13093895 -0.00006634 0.00005266 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.15677173 0.00002481 -0.00002123 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.008 0.16813653 -0.00005127 0.00004928 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.008 0.18923384 0.00009178 -0.00009657 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.008 0.19883438 0.00017979 -0.00018966 -0.00000003 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.008 0.22582584 -0.00002655 0.00003128 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24159066 0.00014434 -0.00017151 -0.00000002 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25283833 -0.00000878 -0.00000274 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27428814 -0.00006833 0.00008481 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.008 0.28922479 0.00023483 -0.00030035 -0.00000007 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.008 0.29854813 -0.00009287 0.00011390 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.11148764 -0.00000712 0.00000319 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.13732043 0.00032286 -0.00026632 -0.00000009 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.14868522 -0.00123145 0.00107947 -0.00000133 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.16978253 0.00010597 -0.00010191 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.17938307 0.00095024 -0.00096046 -0.00000091 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.20637453 -0.00008389 0.00008898 -0.00000001 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22213935 0.00053735 -0.00060720 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.23338702 0.00230572 -0.00268699 -0.00000620 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.25483683 0.00003482 -0.00004161 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.26977348 -0.00012980 0.00015418 -0.00000002 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.27909683 0.00187258 -0.00234522 -0.00000439 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.28723192 0.00107436 -0.00139848 -0.00000150 VJAIP 1 Mu1.0001 Se1.036 In2.009 In2.009 0.29303977 0.00016393 -0.00009649 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27519640 -0.00004610 0.00004969 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26279429 -0.00055873 0.00072419 -0.00000040 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29288220 -0.00022668 0.00032029 -0.00000007 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.26740840 0.00089385 -0.00111863 -0.00000100 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29749631 0.00068468 -0.00089269 -0.00000061 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25441149 -0.00015516 0.00018836 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28449940 0.00005020 -0.00007039 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.22242896 0.00024166 -0.00027613 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25251687 0.00008212 -0.00008680 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21002685 0.00090312 -0.00102146 -0.00000092 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24011476 0.00054065 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Se2.016 In2.007 In1.017 0.28477779 -0.00000390 0.00005968 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.26596294 0.00011744 -0.00014810 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.012 0.29605085 -0.00005819 0.00006428 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25512510 -0.00000551 0.00001242 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28521301 -0.00015789 0.00021565 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22226898 0.00011052 -0.00015661 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25235689 0.00021315 -0.00028728 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.20927207 0.00004493 -0.00004903 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.23935998 -0.00012040 0.00013170 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.28925497 -0.00000593 0.00001095 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.17728953 0.00001747 -0.00000960 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.20737744 0.00010815 -0.00011610 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.25727244 -0.00004900 0.00005812 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.28462573 0.00005369 -0.00004514 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.16488743 0.00012540 -0.00013679 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.19497533 0.00023067 -0.00026631 -0.00000006 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.24487033 -0.00010339 0.00005520 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.27222362 0.00003829 -0.00004215 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.017 0.29786098 -0.00027328 0.00036595 -0.00000010 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.24651163 0.00076667 -0.00090995 -0.00000070 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27659954 -0.00005555 0.00007942 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23567379 -0.00043194 0.00053945 -0.00000023 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26576170 -0.00042408 0.00052694 -0.00000022 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20281767 0.00141586 -0.00154181 -0.00000218 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23290558 -0.00046369 0.00055889 -0.00000026 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28280058 -0.00128158 0.00163095 -0.00000209 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.18982076 -0.00012474 0.00012457 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.21990867 0.00044927 -0.00052386 -0.00000024 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.26980367 0.00064538 -0.00082076 -0.00000053 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.015 0.29715695 -0.00008068 0.00009715 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.15783823 0.00013798 -0.00012898 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.18792614 0.00043832 -0.00046128 -0.00000020 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.23782113 0.00027630 -0.00034607 -0.00000010 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.26517442 -0.00012677 0.00013422 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.29081178 -0.00031109 0.00038280 -0.00000012 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.29972298 0.00019146 -0.00025058 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.14543612 0.00102687 -0.00089723 -0.00000092 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.17552403 0.00011093 -0.00010879 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.22541902 -0.00085605 0.00098434 -0.00000084 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.25277231 0.00050361 -0.00064907 -0.00000033 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.27840967 -0.00108711 0.00135972 -0.00000148 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.28732087 -0.00148114 0.00190368 -0.00000282 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.29287249 0.00060467 -0.00069827 -0.00000042 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29461399 0.00000479 -0.00002441 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26175787 0.00003786 -0.00005175 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.28759065 -0.00008768 0.00011717 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.014 0.29895544 0.00025729 -0.00034007 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.24876096 0.00004487 -0.00004463 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27459374 0.00000989 -0.00002247 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.28595853 -0.00026344 0.00033476 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.21677842 0.00003064 -0.00001682 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24261120 -0.00002347 0.00005221 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25397600 -0.00020008 0.00025373 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27507331 -0.00011201 0.00013318 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.28467385 0.00015893 -0.00017052 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.20437631 0.00006740 -0.00006027 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23020910 -0.00008266 0.00011640 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.24157389 0.00004877 -0.00003153 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26267120 -0.00013386 0.00017438 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27227174 -0.00007131 0.00010523 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.004 In1.017 0.29926320 0.00006888 -0.00007580 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23370222 -0.00031680 0.00039882 -0.00000013 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.25953501 0.00014342 -0.00017209 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27089980 -0.00016607 0.00017058 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29199711 0.00017799 -0.00023298 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22286439 0.00005292 -0.00006364 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.24869717 0.00010673 -0.00017310 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26006196 -0.00055678 0.00069783 -0.00000039 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28115927 0.00019150 -0.00026750 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29075982 -0.00015599 0.00018403 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19000826 -0.00001438 0.00002082 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21584105 -0.00000981 0.00000973 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.22720584 -0.00010923 0.00012272 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24830315 -0.00005410 0.00005900 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25790370 0.00007585 -0.00010389 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28489515 -0.00005597 0.00008444 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.17701136 -0.00011125 0.00010971 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20284414 0.00003082 -0.00002641 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21420893 0.00005082 -0.00005304 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23530624 0.00015837 -0.00018832 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24490679 -0.00008754 0.00010560 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27189824 -0.00005933 0.00007944 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.015 0.28766307 0.00011019 -0.00013332 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.015 0.29891073 -0.00009568 0.00011554 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.14502882 -0.00014425 0.00011310 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17086160 0.00004573 -0.00005311 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.18222640 0.00004842 -0.00003503 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.20332371 0.00016836 -0.00017692 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.21292425 -0.00009746 0.00014270 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.23991571 -0.00009541 0.00009525 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.25568053 0.00018579 -0.00023466 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.26692820 -0.00001383 -0.00000383 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.016 0.28837801 0.00000218 -0.00004985 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.13262671 -0.00014447 0.00010830 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.15845949 0.00005926 -0.00006208 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.16982429 -0.00009665 0.00008933 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19092160 0.00012223 -0.00012616 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20052214 0.00000870 0.00000104 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.22751360 -0.00012338 0.00013307 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24327842 0.00021923 -0.00026485 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.25452609 0.00005402 -0.00009906 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.005 In1.017 0.27597590 -0.00000033 -0.00001465 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.005 In1.017 0.29091255 0.00008973 -0.00012933 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.26463908 -0.00073358 0.00090277 -0.00000066 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29047186 0.00015011 -0.00019220 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.25140337 -0.00095381 0.00114996 -0.00000110 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.27723615 0.00011146 -0.00011253 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.011 0.28860094 0.00041264 -0.00058622 -0.00000024 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18093478 -0.00003132 0.00001118 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.20676756 0.00046535 -0.00049787 -0.00000023 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.21813236 -0.00067564 0.00078002 -0.00000053 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.23922967 0.00045498 -0.00055976 -0.00000025 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.24883021 -0.00024998 0.00028637 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.27582167 -0.00007236 0.00008225 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29158649 0.00057819 -0.00069660 -0.00000040 VJAIP 2 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Mu2.0001 Se1.026 In2.006 In1.017 0.11705684 -0.00005440 0.00002500 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.13815416 0.00032130 -0.00027865 -0.00000009 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.14775470 0.00005850 -0.00005688 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.17474616 -0.00013745 0.00010061 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.19051098 0.00036660 -0.00039694 -0.00000015 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.20175864 0.00010987 -0.00015890 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.22320846 0.00007435 -0.00010052 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.23814511 0.00048520 -0.00069626 -0.00000034 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.24746845 0.00015979 -0.00019155 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.25560355 0.00063432 -0.00080613 -0.00000051 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.26141139 0.00005839 -0.00005433 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.27677270 0.00044125 -0.00052904 -0.00000023 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.28908934 0.00013677 -0.00012705 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.29394852 -0.00052146 0.00066010 -0.00000034 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.25940711 -0.00031300 0.00036909 -0.00000012 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.28523989 0.00006402 -0.00007067 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.29660469 -0.00054527 0.00075757 -0.00000041 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.24617140 -0.00022671 0.00024480 -0.00000006 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.27200418 0.00002245 -0.00002224 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.28336897 -0.00002513 0.00003191 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.17570281 -0.00006785 0.00007249 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.20153560 0.00026109 -0.00028856 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.21290039 -0.00061511 0.00068035 -0.00000042 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.23399770 0.00034562 -0.00042492 -0.00000015 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.24359825 -0.00038071 0.00042717 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.27058970 -0.00006143 0.00008578 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.28635453 0.00034879 -0.00045004 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.29760219 -0.00035688 0.00050930 -0.00000018 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.16486498 -0.00041687 0.00041333 -0.00000017 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.19069776 -0.00013555 0.00011584 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.20206255 -0.00021542 0.00023259 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.22315986 0.00046635 -0.00054861 -0.00000026 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.23276041 -0.00017576 0.00020590 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.25975186 -0.00016857 0.00021580 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.27551669 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Mu2.0001 Se1.034 In2.007 In1.014 0.29961804 -0.00022501 0.00029057 -0.00000007 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.11901195 0.00006231 -0.00005158 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.14484473 0.00020786 -0.00017164 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.15620952 -0.00037152 0.00035048 -0.00000013 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.17730683 -0.00001060 0.00001244 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.18690738 -0.00036053 0.00036288 -0.00000013 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.21389883 -0.00002869 0.00002949 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.22966366 0.00008933 -0.00007679 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.24091132 -0.00016329 0.00022430 -0.00000004 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.26236114 -0.00004754 0.00007772 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.27729779 -0.00029589 0.00037348 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.015 0.28662113 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0.00008265 -0.00003906 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.017 0.07191742 -0.00002652 0.00000835 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.017 0.09301473 0.00008854 -0.00005670 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.017 0.10261528 -0.00013689 0.00008533 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.017 0.12960673 -0.00002992 0.00000840 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.017 0.14537156 0.00016293 -0.00014986 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.15661922 -0.00006221 0.00003519 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.17806903 0.00001330 -0.00001612 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.19300568 0.00013859 -0.00020635 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.20232903 0.00012245 -0.00013834 -0.00000002 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.21046412 0.00016053 -0.00019288 -0.00000003 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.21627197 0.00002508 -0.00002043 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.23163327 0.00009946 -0.00010641 -0.00000001 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.24394992 0.00008042 -0.00006542 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.24880910 -0.00021357 0.00025275 -0.00000005 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.27325321 -0.00044137 0.00054685 -0.00000024 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.28493214 -0.00005744 0.00007900 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.27572570 -0.00014082 0.00018183 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.20004835 0.00005752 -0.00005033 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22588113 0.00012896 -0.00014667 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23724592 -0.00054198 0.00063669 -0.00000035 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25834324 0.00010262 -0.00013686 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.26794378 0.00004430 -0.00002932 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.29493523 0.00003804 -0.00004150 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18681263 0.00030282 -0.00031100 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21264542 -0.00006359 0.00006025 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22401021 -0.00012961 0.00015977 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24510752 -0.00022162 0.00028017 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25470807 -0.00006298 0.00005863 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28169952 0.00016015 -0.00020209 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29746435 -0.00015348 0.00019806 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.11634405 -0.00012682 0.00009380 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14217683 -0.00010963 0.00008492 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15354163 -0.00044965 0.00041601 -0.00000019 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17463894 0.00007574 -0.00006721 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18423948 -0.00026469 0.00025446 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21123094 -0.00001066 0.00000924 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22699576 -0.00000437 -0.00000999 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23824343 -0.00008870 0.00011396 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.25969324 0.00014173 -0.00015107 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27462989 -0.00001613 0.00001346 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28395323 0.00072708 -0.00093678 -0.00000068 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29208833 0.00059747 -0.00077328 -0.00000046 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29789618 0.00018225 -0.00025185 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10550621 -0.00027657 0.00018114 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13133899 -0.00025163 0.00020060 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14270379 0.00050430 -0.00041721 -0.00000021 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16380110 0.00033312 -0.00032313 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17340164 -0.00038526 0.00037989 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.20039310 -0.00010398 0.00011038 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21615792 0.00004445 -0.00004940 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22740559 -0.00072484 0.00084617 -0.00000061 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24885540 -0.00007527 0.00006796 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26379205 0.00078838 -0.00099292 -0.00000078 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27311540 -0.00064582 0.00077799 -0.00000050 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28125049 0.00053536 -0.00069689 -0.00000037 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28705834 0.00028985 -0.00040081 -0.00000012 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07265009 0.00012126 -0.00005554 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09848287 -0.00040415 0.00025151 -0.00000010 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.10984767 0.00066159 -0.00045538 -0.00000030 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13094498 -0.00027975 0.00021935 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14054552 -0.00051177 0.00043943 -0.00000022 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16753698 0.00020002 -0.00019092 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18330180 -0.00066008 0.00066316 -0.00000044 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19454947 -0.00142059 0.00150648 -0.00000214 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21599928 -0.00007174 0.00005196 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23093593 -0.00006267 0.00006658 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24025928 -0.00117956 0.00139728 -0.00000165 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24839437 -0.00089351 0.00108088 -0.00000097 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25420222 0.00012936 -0.00022623 -0.00000003 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.26956352 -0.00114673 0.00141384 -0.00000162 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28188016 0.00078122 -0.00099944 -0.00000078 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28673934 0.00039149 -0.00049758 -0.00000019 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05965318 0.00002324 -0.00000856 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08548596 0.00023530 -0.00013171 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09685076 -0.00079902 0.00049407 -0.00000039 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11794807 0.00002639 -0.00001225 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12754861 0.00014389 -0.00011464 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15454007 -0.00003103 0.00002388 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17030489 0.00029516 -0.00029247 -0.00000009 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18155256 0.00095642 -0.00096612 -0.00000092 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20300237 -0.00004663 0.00007507 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21793902 -0.00017970 0.00020868 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22726237 0.00128366 -0.00147840 -0.00000190 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23539746 0.00040587 -0.00047857 -0.00000019 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24120531 0.00044056 -0.00046932 -0.00000021 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25656661 0.00069324 -0.00081266 -0.00000056 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26888325 -0.00051644 0.00066802 -0.00000034 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27374243 -0.00023570 0.00033131 -0.00000008 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29818654 0.00067288 -0.00086924 -0.00000058 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02767065 0.00007982 -0.00001303 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.28391445 -0.00018863 0.00025076 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05350343 0.00011703 -0.00003805 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06486822 -0.00058059 0.00025219 -0.00000015 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08596553 -0.00001815 0.00000894 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09556608 0.00001458 -0.00001168 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.12255753 0.00001895 -0.00000356 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.13832236 0.00013341 -0.00010791 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.14957002 0.00081943 -0.00073456 -0.00000060 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17101984 0.00019250 -0.00017561 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18595649 -0.00030215 0.00033281 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19527983 0.00109220 -0.00116165 -0.00000127 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20341492 0.00011366 -0.00015455 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20922277 0.00029025 -0.00026126 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22458408 0.00037079 -0.00043592 -0.00000016 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23690072 -0.00034163 0.00039133 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24175990 -0.00019050 0.00024131 -0.00000005 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26620401 0.00074657 -0.00092781 -0.00000069 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27788294 -0.00065187 0.00083951 -0.00000055 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01526854 0.00010613 -0.00000996 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.27151234 0.00005829 -0.00007722 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04110132 -0.00007683 0.00002246 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.29734512 -0.00028588 0.00037519 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05246611 0.00001652 0.00000272 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07356343 -0.00020593 0.00010103 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08316397 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Mu2.0001 Se1.040 In2.009 In1.017 0.25380190 -0.00006733 0.00005876 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26548084 -0.00019415 0.00024420 -0.00000005 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29197665 0.00004726 -0.00004649 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25136804 0.00020008 -0.00028220 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28145595 0.00017978 -0.00025184 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24053020 -0.00012317 0.00013305 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27061811 0.00004053 -0.00006572 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.22969236 0.00025827 -0.00031093 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.25978027 0.00036561 -0.00046569 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29137838 0.00023138 -0.00030234 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27814266 -0.00008133 0.00011728 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20767408 -0.00020601 0.00023416 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23776199 -0.00009157 0.00010613 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28765698 -0.00020200 0.00027694 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19683624 -0.00013522 0.00015119 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22692415 0.00023628 -0.00028151 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27681915 0.00023910 -0.00029557 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16398012 -0.00033826 0.00032115 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19406803 0.00011064 -0.00012542 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24396302 0.00043863 -0.00053111 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27131631 -0.00021539 0.00028354 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29695368 0.00027978 -0.00035253 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27838147 -0.00021827 0.00028401 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26514575 0.00022279 -0.00028896 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29523366 0.00006777 -0.00010662 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19467717 0.00018560 -0.00019974 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22476508 0.00013517 -0.00016627 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27466007 0.00020358 -0.00027294 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18383933 -0.00019550 0.00020071 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21392724 -0.00036310 0.00041839 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26382224 -0.00026203 0.00032664 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29117552 -0.00013363 0.00018431 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15098321 0.00024270 -0.00021685 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18107112 -0.00022445 0.00023894 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23096611 -0.00049170 0.00057872 -0.00000028 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25831940 0.00017634 -0.00022113 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28395677 -0.00019676 0.00024134 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29286796 -0.00062161 0.00080291 -0.00000050 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29841958 -0.00004950 0.00008107 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13798630 0.00003295 -0.00003172 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16807421 0.00030480 -0.00030131 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21796921 0.00041551 -0.00048188 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24532249 0.00003501 -0.00004878 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27095986 -0.00002801 0.00003691 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.27987105 0.00025207 -0.00032156 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28542267 0.00014360 -0.00019101 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24639893 -0.00015801 0.00019760 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27648684 0.00008246 -0.00009382 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23316322 0.00015019 -0.00019351 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26325113 0.00006907 -0.00010338 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16269464 0.00014495 -0.00013796 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19278254 0.00014347 -0.00016110 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24267754 0.00015937 -0.00020300 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27003083 -0.00016201 0.00021484 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29566819 -0.00018270 0.00024350 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15185680 -0.00020385 0.00018299 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18194471 -0.00036036 0.00037122 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23183970 -0.00016171 0.00019460 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25919299 -0.00007629 0.00010105 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28483035 0.00031994 -0.00041183 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29374154 -0.00004995 0.00006339 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29929317 0.00009645 -0.00011587 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11900068 0.00016069 -0.00011640 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14908858 -0.00026190 0.00023727 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19898358 -0.00034745 0.00037774 -0.00000013 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22633687 0.00019384 -0.00021929 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25197423 -0.00007185 0.00007963 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26088542 -0.00041580 0.00052106 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26643705 0.00007639 -0.00008291 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29013340 -0.00061261 0.00079383 -0.00000049 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10600377 0.00008003 -0.00005792 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13609168 0.00039842 -0.00033500 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18598667 0.00040901 -0.00043555 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21333996 -0.00003499 0.00003103 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23897732 -0.00012020 0.00014597 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24788851 0.00021718 -0.00026757 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25344014 -0.00002982 0.00002256 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27713649 0.00059430 -0.00076039 -0.00000045 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29684861 -0.00038250 0.00049047 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07402123 0.00006952 -0.00003699 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10410914 0.00026679 -0.00018042 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15400413 0.00022355 -0.00021107 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.18135742 -0.00006408 0.00006081 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.20699479 -0.00012006 0.00013897 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.21590598 0.00008721 -0.00010145 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22145760 -0.00009333 0.00010126 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24515396 0.00035286 -0.00043185 -0.00000015 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26486607 -0.00025190 0.00031471 -0.00000008 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27172111 0.00010539 -0.00013463 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23399682 0.00006704 -0.00007664 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26408473 0.00003117 -0.00003731 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22076111 0.00005824 -0.00007610 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25084902 0.00011263 -0.00014226 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15029253 -0.00006445 0.00005577 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18038044 0.00005916 -0.00007108 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23027543 -0.00001469 0.00001744 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25762872 -0.00005660 0.00008272 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28326608 0.00011727 -0.00014117 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29217727 -0.00002192 0.00003380 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29772890 0.00010434 -0.00014397 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13945469 -0.00026239 0.00022844 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16954260 -0.00015369 0.00015232 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21943759 0.00006691 -0.00006688 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24679088 -0.00006319 0.00008068 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27242824 0.00041809 -0.00053831 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28133944 0.00024088 -0.00031276 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28689106 -0.00007124 0.00008212 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10659857 -0.00018915 0.00013017 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13668648 -0.00012593 0.00010240 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18658147 0.00018699 -0.00018856 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21393476 -0.00005802 0.00007855 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23957212 0.00024262 -0.00028831 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24848331 0.00029046 -0.00034171 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25403494 -0.00015180 0.00016983 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27773129 -0.00006990 0.00009192 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29744341 -0.00032807 0.00040717 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09360166 0.00017202 -0.00010732 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12368957 0.00018783 -0.00014570 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17358456 -0.00010762 0.00009747 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20093785 0.00002643 -0.00003453 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22657521 -0.00023851 0.00028031 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23548641 -0.00027038 0.00031547 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24103803 0.00014902 -0.00016373 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26473438 0.00016196 -0.00020655 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28444650 0.00032564 -0.00040127 -0.00000013 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29130154 0.00036380 -0.00047926 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06161912 0.00013383 -0.00005677 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09170703 0.00015317 -0.00009578 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14160202 -0.00006810 0.00005182 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16895531 0.00001292 -0.00000997 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19459268 -0.00018376 0.00020499 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20350387 -0.00019838 0.00021752 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20905549 0.00013592 -0.00014392 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23275185 0.00012772 -0.00016076 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25246396 0.00025586 -0.00030843 -0.00000008 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25931900 0.00027198 -0.00034472 -0.00000009 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29749427 0.00008972 -0.00010331 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.04921701 -0.00001519 0.00000413 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.07930492 0.00001407 -0.00001096 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.12919992 0.00007383 -0.00005942 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.15655320 -0.00002330 0.00002844 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.18219057 0.00002212 -0.00001371 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19110176 0.00003770 -0.00003277 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19665339 -0.00001787 0.00001574 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22034974 0.00001362 -0.00001815 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24006185 -0.00005528 0.00005976 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.24691690 -0.00005891 0.00006641 0.00000000 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28509216 -0.00004614 0.00006146 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29178558 -0.00004761 0.00005678 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29129228 -0.00010882 0.00009432 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.23852484 -0.00086923 0.00108219 -0.00000094 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26861275 -0.00001450 0.00008681 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18575740 0.00034841 -0.00037021 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21584531 0.00083603 -0.00095880 -0.00000080 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26574030 0.00141218 -0.00193725 -0.00000274 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29309359 -0.00045571 0.00066617 -0.00000030 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23329287 -0.00083054 0.00098313 -0.00000082 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26338078 0.00009474 -0.00009680 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18052543 -0.00130391 0.00132705 -0.00000173 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21061334 0.00019387 -0.00025437 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26050834 0.00105799 -0.00124322 -0.00000132 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28786162 -0.00079584 0.00112404 -0.00000089 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17529347 -0.00046387 0.00043070 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20538137 0.00072245 -0.00083804 -0.00000061 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25527637 0.00112815 -0.00136193 -0.00000154 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28262966 -0.00028550 0.00043362 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26513502 0.00016213 -0.00015057 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29522293 -0.00016745 0.00027614 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19338542 -0.00060624 0.00065568 -0.00000040 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22347333 0.00007584 -0.00005687 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27336832 0.00036231 -0.00054599 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14061798 -0.00030184 0.00023915 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17070588 0.00057929 -0.00060166 -0.00000035 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22060088 0.00102667 -0.00130787 -0.00000134 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24795417 -0.00036312 0.00046138 -0.00000017 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27359153 0.00089435 -0.00109425 -0.00000098 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28250272 -0.00037078 0.00048272 -0.00000018 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28805435 -0.00057823 0.00063600 -0.00000037 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13538601 -0.00071790 0.00057760 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16547392 0.00041944 -0.00043088 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21536891 0.00095415 -0.00106170 -0.00000101 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24272220 -0.00039861 0.00052287 -0.00000021 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26835956 0.00156503 -0.00193422 -0.00000303 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27727076 -0.00024828 0.00031407 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28282238 -0.00044002 0.00048241 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09547855 -0.00021915 0.00011986 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12556646 0.00025243 -0.00020962 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17546145 0.00061862 -0.00067284 -0.00000042 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20281474 -0.00007714 0.00007257 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22845211 0.00061709 -0.00070430 -0.00000043 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23736330 -0.00015555 0.00018848 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24291492 -0.00039198 0.00040886 -0.00000016 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26661128 0.00006784 -0.00008818 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28632339 0.00040039 -0.00050661 -0.00000020 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.29317843 -0.00043684 0.00057399 -0.00000025 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24568371 0.00034146 -0.00041992 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27577162 -0.00028903 0.00031334 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17393411 -0.00011493 0.00010063 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20402202 0.00017385 -0.00018491 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25391701 0.00021389 -0.00022257 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28127030 -0.00004854 0.00006574 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12116667 -0.00087402 0.00066923 -0.00000058 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15125458 -0.00014596 0.00013802 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20114957 0.00049187 -0.00046935 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22850286 -0.00016500 0.00017334 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25414022 0.00173452 -0.00212523 -0.00000369 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26305142 -0.00073709 0.00090300 -0.00000067 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26860304 -0.00023946 0.00028532 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29229939 0.00006313 -0.00011459 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11593470 -0.00039223 0.00027759 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14602261 0.00100588 -0.00086133 -0.00000087 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19591760 0.00140935 -0.00150818 -0.00000213 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22327089 -0.00019653 0.00017581 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24890826 0.00107053 -0.00127058 -0.00000136 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25781945 -0.00060228 0.00071209 -0.00000043 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26337107 -0.00048306 0.00054067 -0.00000026 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28706743 0.00152589 -0.00194167 -0.00000296 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07602724 -0.00060324 0.00030338 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10611515 0.00026611 -0.00016943 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15601015 0.00080893 -0.00069814 -0.00000056 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18336344 -0.00024467 0.00023979 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20900080 0.00119454 -0.00131391 -0.00000157 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21791199 -0.00023581 0.00026806 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22346362 -0.00055378 0.00059873 -0.00000033 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24715997 0.00062852 -0.00076088 -0.00000048 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26687208 0.00067567 -0.00084263 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27372713 -0.00078723 0.00098724 -0.00000078 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05657594 -0.00108411 0.00039923 -0.00000043 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08666385 0.00082881 -0.00046194 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13655884 0.00137776 -0.00112572 -0.00000155 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16391213 -0.00070509 0.00066314 -0.00000047 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.18954949 0.00122724 -0.00124840 -0.00000153 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19846069 0.00089796 -0.00095264 -0.00000086 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20401231 -0.00057190 0.00055394 -0.00000032 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22770866 0.00163165 -0.00186824 -0.00000305 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24742078 -0.00043402 0.00050030 -0.00000022 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25427582 -0.00165251 0.00201290 -0.00000333 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29245108 -0.00075589 0.00094541 -0.00000071 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29914450 -0.00072519 0.00093762 -0.00000068 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.29544191 0.00012520 -0.00016951 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.26258579 -0.00020190 0.00026757 -0.00000005 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.28841857 -0.00037238 0.00049448 -0.00000018 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.012 0.29978336 0.00010491 -0.00012648 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.25174795 -0.00022476 0.00026710 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.27758073 -0.00027472 0.00036983 -0.00000010 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.28894552 0.00148530 -0.00187386 -0.00000278 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.24958888 0.00007026 -0.00009602 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.27542166 0.00035819 -0.00046838 -0.00000017 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.28678645 -0.00000662 0.00000915 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.013 0.23875104 0.00007490 -0.00009075 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.26458382 -0.00008351 0.00010181 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.27594861 -0.00065816 0.00083272 -0.00000055 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.013 0.29704593 -0.00010686 0.00012950 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.014 0.20589492 -0.00020921 0.00022443 -0.00000005 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.014 0.23172770 -0.00005679 0.00003571 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.014 0.24309249 0.00046902 -0.00055761 -0.00000026 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.014 0.26418981 0.00029609 -0.00032764 -0.00000010 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.014 0.27379035 -0.00003480 0.00005383 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.011 0.28807492 0.00002634 -0.00005243 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.012 0.21760634 -0.00004701 0.00004426 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.012 0.24343912 -0.00035132 0.00042683 -0.00000015 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.012 0.25480392 0.00006122 -0.00010478 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.012 0.27590123 0.00009857 -0.00015757 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.012 0.28550177 0.00006187 -0.00008440 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.013 0.20676850 0.00006321 -0.00007579 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.013 0.23260128 0.00008637 -0.00010520 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.013 0.24396608 -0.00003393 0.00000840 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.013 0.26506339 -0.00028566 0.00037765 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.013 0.27466393 0.00001351 -0.00002186 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.014 0.17391238 -0.00022346 0.00018006 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.014 0.19974516 -0.00001994 0.00001370 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.014 0.21110996 0.00037189 -0.00040514 -0.00000015 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.014 0.23220727 0.00025432 -0.00037366 -0.00000010 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.24180781 0.00012520 -0.00016710 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.26879927 -0.00013903 0.00014678 -0.00000002 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.28456409 0.00015920 -0.00016213 -0.00000003 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.014 0.29581176 -0.00066832 0.00091072 -0.00000061 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.16091547 0.00011526 -0.00008872 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.015 0.18674825 0.00003783 -0.00003548 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.19811305 -0.00011063 0.00009497 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.015 0.21921036 -0.00028374 0.00035714 -0.00000010 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.015 0.22881090 0.00009065 -0.00011390 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.015 0.25580236 0.00016124 -0.00018062 -0.00000003 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.015 0.27156718 -0.00018266 0.00021253 -0.00000004 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.015 0.28281485 0.00012581 -0.00019519 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.010 0.28890853 0.00074832 -0.00094993 -0.00000071 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.011 0.27567282 0.00099131 -0.00126420 -0.00000125 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.012 0.20520423 -0.00027417 0.00031287 -0.00000009 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.012 0.23103701 -0.00076020 0.00092528 -0.00000070 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.012 0.24240181 0.00013079 -0.00017173 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.012 0.26349912 -0.00000644 -0.00000206 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.012 0.27309966 0.00022280 -0.00028304 -0.00000006 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.013 0.19436639 -0.00009084 0.00008754 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.013 0.22019918 -0.00004653 0.00005181 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.013 0.23156397 0.00128296 -0.00153131 -0.00000196 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.013 0.25266128 -0.00008685 0.00015779 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.013 0.26226182 -0.00012699 0.00018736 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.013 0.28925328 -0.00005282 0.00004819 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.014 0.16151027 -0.00013876 0.00009567 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.014 0.18734305 -0.00024382 0.00025359 -0.00000006 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.014 0.19870785 0.00006401 -0.00004574 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.014 0.21980516 0.00017517 -0.00026363 -0.00000005 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.014 0.22940570 0.00053122 -0.00059653 -0.00000032 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.25639716 0.00001371 -0.00005360 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.27216198 0.00007003 -0.00004714 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.28340965 -0.00027833 0.00042511 -0.00000012 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.14851336 0.00029365 -0.00024130 -0.00000007 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.17434615 0.00008832 -0.00005464 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.18571094 -0.00029072 0.00029401 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.20680825 -0.00062912 0.00069691 -0.00000044 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.21640879 -0.00026439 0.00028066 -0.00000007 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.24340025 0.00037077 -0.00039932 -0.00000015 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.25916507 -0.00027346 0.00036459 -0.00000010 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.27041274 0.00042228 -0.00057776 -0.00000024 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.015 0.29186255 -0.00015775 0.00027346 -0.00000004 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.11653083 0.00011983 -0.00005778 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.016 0.14236361 -0.00011012 0.00010386 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.016 0.15372840 -0.00031523 0.00026379 -0.00000008 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.016 0.17482572 -0.00004716 0.00010468 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.016 0.18442626 0.00011150 -0.00012284 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.016 0.21141771 0.00000060 0.00002697 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.016 0.22718254 -0.00027065 0.00028993 -0.00000008 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.016 0.23843020 0.00036550 -0.00049810 -0.00000018 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.016 0.25988002 0.00011981 -0.00004261 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.017 In1.016 0.27481667 -0.00051453 0.00080874 -0.00000042 VJAIM 1 Mu1.0001 Se1.034 In1.017 In1.016 0.28414001 0.00064803 -0.00074965 -0.00000049 VJAIM 1 Mu1.0001 Se1.035 In1.017 In1.016 0.29227510 -0.00031378 0.00049619 -0.00000016 VJAIM 1 Mu1.0001 Se1.036 In1.017 In1.016 0.29808295 -0.00001580 0.00002617 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29343655 0.00006082 -0.00006486 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.005 0.28820458 -0.00013631 0.00019179 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.006 0.23543714 -0.00042235 0.00049420 -0.00000021 VJAIM 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26126992 -0.00002915 0.00005996 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27263471 0.00045063 -0.00059540 -0.00000027 VJAIM 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29373203 0.00055295 -0.00068908 -0.00000038 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.005 0.24829712 -0.00000324 0.00000925 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27412991 0.00000832 -0.00002252 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.005 0.28549470 -0.00003500 0.00006030 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.006 0.19552968 0.00001769 -0.00002678 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.006 0.22136246 -0.00002317 0.00003539 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.006 0.23272726 -0.00003645 0.00004056 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.006 0.25382457 -0.00000969 0.00002122 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.006 0.26342511 0.00002817 -0.00002738 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.006 0.29041657 0.00001982 -0.00003122 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19029771 0.00007505 -0.00007171 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21613050 -0.00002479 0.00001194 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.22749529 0.00005816 -0.00005696 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.007 0.24859260 -0.00009627 0.00010415 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.007 0.25819315 -0.00015888 0.00019480 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28518460 0.00002710 -0.00002718 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.005 0.22884582 0.00005499 -0.00007273 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25467860 -0.00017856 0.00021547 -0.00000004 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26604339 -0.00028299 0.00038787 -0.00000011 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28714070 -0.00028921 0.00037605 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29674125 0.00003906 -0.00007933 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.006 0.17607837 0.00069455 -0.00068687 -0.00000048 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20191116 0.00013270 -0.00014243 -0.00000002 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21327595 -0.00091835 0.00101393 -0.00000093 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23437326 -0.00091778 0.00105856 -0.00000097 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24397381 -0.00021642 0.00028484 -0.00000006 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27096526 0.00045661 -0.00056304 -0.00000026 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.006 0.28673008 -0.00048816 0.00062312 -0.00000030 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.006 0.29797775 0.00119971 -0.00153155 -0.00000184 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17084641 -0.00048008 0.00046963 -0.00000023 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19667919 -0.00058348 0.00061938 -0.00000036 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.007 0.20804398 0.00138963 -0.00151862 -0.00000211 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.007 0.22914130 0.00055291 -0.00063758 -0.00000035 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.007 0.23874184 -0.00008552 0.00007817 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26573329 -0.00009658 0.00012176 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28149812 -0.00003210 0.00003781 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29274578 -0.00111596 0.00144876 -0.00000162 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13093895 0.00013642 -0.00010741 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.15677173 -0.00003545 0.00002086 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.16813653 -0.00002007 0.00003261 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.18923384 -0.00015868 0.00015984 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.19883438 -0.00017595 0.00018718 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.008 0.22582584 0.00004807 -0.00005011 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24159066 -0.00023925 0.00026518 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25283833 0.00031148 -0.00039538 -0.00000012 VJAIM 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27428814 0.00009851 -0.00011937 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In2.009 In2.008 0.28922479 -0.00039705 0.00051357 -0.00000020 VJAIM 1 Mu1.0001 Se1.034 In2.009 In2.008 0.29854813 0.00030871 -0.00042447 -0.00000013 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27519640 -0.00008165 0.00011414 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26279429 -0.00061472 0.00079578 -0.00000049 VJAIM 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29288220 -0.00031311 0.00047991 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.26740840 0.00073681 -0.00088756 -0.00000065 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29749631 0.00108823 -0.00136896 -0.00000149 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25441149 -0.00036379 0.00043310 -0.00000016 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28449940 -0.00031481 0.00037421 -0.00000012 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.22242896 0.00013192 -0.00015263 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.25251687 -0.00032817 0.00039057 -0.00000013 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.21002685 0.00085219 -0.00092540 -0.00000079 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.24011476 0.00032399 -0.00037361 -0.00000012 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.29000975 0.00045902 -0.00071943 -0.00000033 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29503256 0.00000803 -0.00004620 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26217644 -0.00050703 0.00057200 -0.00000029 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29226435 -0.00084564 0.00103777 -0.00000088 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.24917953 0.00044643 -0.00051992 -0.00000023 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.27926744 0.00067530 -0.00083366 -0.00000056 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.21719699 0.00012345 -0.00012403 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.24728490 0.00059350 -0.00071312 -0.00000042 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.016 0.29717989 0.00032217 -0.00043609 -0.00000014 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20479488 -0.00042970 0.00044484 -0.00000019 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23488279 0.00007669 -0.00015960 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28477779 -0.00092722 0.00120126 -0.00000111 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.26596294 0.00015175 -0.00017574 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.29605085 -0.00006710 0.00007469 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25512510 0.00011941 -0.00014740 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28521301 -0.00015745 0.00020818 -0.00000003 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22226898 0.00005535 -0.00005075 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25235689 0.00031770 -0.00037150 -0.00000012 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.20927207 0.00004712 -0.00004385 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.23935998 -0.00027712 0.00033856 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.28925497 -0.00013431 0.00021089 -0.00000003 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.17728953 -0.00002808 0.00002612 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.20737744 0.00009254 -0.00012242 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.016 0.25727244 -0.00012005 0.00012563 -0.00000002 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.016 0.28462573 0.00008305 -0.00013347 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.017 0.16488743 0.00008273 -0.00006989 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.017 0.19497533 0.00028092 -0.00029755 -0.00000008 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.017 0.24487033 -0.00011662 0.00008011 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.017 0.27222362 0.00004583 -0.00002705 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.017 0.29786098 -0.00026773 0.00032559 -0.00000009 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.012 0.24651163 -0.00003972 0.00004549 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.012 0.27659954 -0.00059329 0.00071363 -0.00000042 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.013 0.23567379 0.00040845 -0.00043498 -0.00000018 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26576170 0.00086396 -0.00109674 -0.00000095 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20281767 0.00000687 -0.00000530 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23290558 -0.00046948 0.00051807 -0.00000024 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28280058 -0.00009621 0.00013956 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.18982076 -0.00013942 0.00013739 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.21990867 -0.00056997 0.00064611 -0.00000037 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.26980367 -0.00070851 0.00088011 -0.00000062 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.015 0.29715695 -0.00014621 0.00017008 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.15783823 -0.00005915 0.00005918 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.016 0.18792614 -0.00084333 0.00085841 -0.00000072 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.23782113 -0.00060013 0.00073220 -0.00000044 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.26517442 0.00024725 -0.00029164 -0.00000007 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.016 0.29081178 0.00023388 -0.00031696 -0.00000007 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.016 0.29972298 -0.00030489 0.00040311 -0.00000012 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.14543612 0.00020438 -0.00016302 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.017 0.17552403 -0.00124528 0.00122413 -0.00000152 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.22541902 -0.00033861 0.00042145 -0.00000014 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.25277231 0.00048631 -0.00059445 -0.00000029 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.017 0.27840967 0.00032120 -0.00044983 -0.00000014 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.017 0.28732087 -0.00026191 0.00034884 -0.00000009 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.017 0.29287249 -0.00031643 0.00041744 -0.00000013 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.013 0.29461399 -0.00002643 0.00002939 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26175787 -0.00004760 0.00006525 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.014 0.28759065 0.00011507 -0.00014596 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.014 0.29895544 0.00026928 -0.00037210 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.015 0.24876096 -0.00004932 0.00005438 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.015 0.27459374 -0.00001641 -0.00000589 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.015 0.28595853 -0.00028436 0.00036746 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.016 0.21677842 -0.00002518 -0.00000664 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24261120 -0.00000514 -0.00000197 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25397600 -0.00018664 0.00024720 -0.00000005 VJAIM 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27507331 -0.00000925 -0.00003234 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.004 In1.016 0.28467385 0.00013476 -0.00015704 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.017 0.20437631 -0.00006214 0.00004129 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23020910 0.00006397 -0.00007915 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.017 0.24157389 0.00000046 0.00001296 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26267120 0.00014897 -0.00020376 -0.00000003 VJAIM 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27227174 0.00006977 -0.00007152 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.004 In1.017 0.29926320 -0.00005837 0.00005501 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23370222 0.00011134 -0.00013903 -0.00000002 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.012 0.25953501 -0.00013316 0.00014620 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27089980 0.00036010 -0.00043890 -0.00000016 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29199711 -0.00008695 0.00007709 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22286439 0.00008698 -0.00010667 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.013 0.24869717 -0.00007143 0.00009918 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26006196 0.00049175 -0.00060924 -0.00000030 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28115927 -0.00016580 0.00022186 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29075982 0.00030649 -0.00039403 -0.00000012 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19000826 0.00004647 -0.00005743 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21584105 -0.00006324 0.00007681 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.014 0.22720584 -0.00015952 0.00020132 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24830315 -0.00012984 0.00016348 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25790370 -0.00004114 0.00003691 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28489515 0.00003752 -0.00006695 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.015 0.17701136 0.00006874 -0.00006311 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20284414 0.00005662 -0.00005673 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21420893 0.00020377 -0.00023636 -0.00000005 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23530624 0.00001720 -0.00004630 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24490679 0.00007981 -0.00008008 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27189824 0.00003557 -0.00002760 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.015 0.28766307 -0.00008026 0.00009942 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.015 0.29891073 0.00014091 -0.00020416 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.016 0.14502882 0.00007080 -0.00005775 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17086160 0.00006916 -0.00007134 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.016 0.18222640 0.00006959 -0.00008229 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.016 0.20332371 0.00000430 -0.00000118 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.016 0.21292425 0.00009801 -0.00007698 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.016 0.23991571 0.00007415 -0.00008257 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.016 0.25568053 -0.00010042 0.00010089 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.016 0.26692820 0.00001918 -0.00006854 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.016 0.28837801 -0.00010369 0.00012867 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.017 0.13262671 0.00013043 -0.00010470 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.017 0.15845949 0.00000243 -0.00000507 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.017 0.16982429 -0.00001282 0.00001663 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.017 0.19092160 -0.00010847 0.00011026 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.017 0.20052214 -0.00001651 0.00003189 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.017 0.22751360 0.00011407 -0.00013487 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.017 0.24327842 -0.00017553 0.00020167 -0.00000004 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.017 0.25452609 -0.00012237 0.00014521 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.017 0.27597590 0.00005513 -0.00009367 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.005 In1.017 0.29091255 -0.00011285 0.00014681 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.010 0.26463908 0.00090732 -0.00113675 -0.00000103 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29047186 -0.00017642 0.00023778 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.011 0.25140337 0.00096288 -0.00116073 -0.00000112 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.011 0.27723615 -0.00004897 0.00006310 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.011 0.28860094 -0.00020352 0.00027099 -0.00000006 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18093478 -0.00003258 0.00005924 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.012 0.20676756 -0.00064118 0.00073246 -0.00000047 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.012 0.21813236 0.00091647 -0.00105554 -0.00000097 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.012 0.23922967 -0.00042099 0.00049468 -0.00000021 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.24883021 0.00050166 -0.00065215 -0.00000033 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.012 0.27582167 0.00000730 0.00004324 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29158649 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Mu2.0001 Se1.027 In2.006 In1.014 0.19553571 -0.00036640 0.00035615 -0.00000013 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.014 0.20513625 -0.00039842 0.00043492 -0.00000017 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.014 0.23212771 0.00013861 -0.00015996 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.014 0.24789253 -0.00044136 0.00055277 -0.00000024 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.014 0.25914020 -0.00025893 0.00040289 -0.00000010 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.014 0.28059001 0.00039385 -0.00060618 -0.00000024 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.014 0.29552666 -0.00084198 0.00107220 -0.00000090 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.015 0.12424391 -0.00003459 0.00003055 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.015 0.15007670 -0.00011334 0.00013501 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.015 0.16144149 0.00019290 -0.00019077 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.015 0.18253880 -0.00002061 0.00000966 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.015 0.19213934 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Mu2.0001 Se1.034 In2.007 In1.015 0.28662113 -0.00046596 0.00061742 -0.00000029 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.015 0.29475622 -0.00111141 0.00141894 -0.00000158 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.016 0.08702941 0.00017272 -0.00008018 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.016 0.11286219 0.00003442 -0.00002401 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.016 0.12422699 0.00005188 -0.00006577 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.016 0.14532430 -0.00033795 0.00031755 -0.00000011 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.016 0.15492484 0.00015651 -0.00015813 -0.00000002 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.016 0.18191630 0.00006335 -0.00003926 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.016 0.19768112 -0.00036790 0.00037302 -0.00000014 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.016 0.20892879 -0.00046540 0.00051214 -0.00000024 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.016 0.23037860 -0.00042192 0.00055112 -0.00000023 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.016 0.24531525 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Mu2.0001 Se1.030 In2.007 In1.017 0.18527901 -0.00002305 0.00001792 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.017 0.19652668 0.00034921 -0.00036757 -0.00000013 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.017 0.21797649 -0.00002986 0.00004870 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.017 0.23291314 0.00000884 0.00004032 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.017 0.24223649 -0.00026709 0.00033696 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.017 0.25037158 0.00013121 -0.00014037 -0.00000002 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.017 0.25617943 -0.00011152 0.00012698 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.017 0.27154073 0.00008460 -0.00007586 -0.00000001 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.017 0.28385737 -0.00028143 0.00033953 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.007 In1.017 0.28871655 0.00020582 -0.00022701 -0.00000005 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.009 0.29517701 -0.00023534 0.00032174 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.010 0.21949965 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Mu2.0001 Se1.029 In2.009 In1.010 0.29493523 -0.00001924 0.00002531 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18681263 -0.00044685 0.00046126 -0.00000021 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21264542 0.00024441 -0.00026699 -0.00000007 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22401021 -0.00038064 0.00043614 -0.00000017 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.011 0.24510752 0.00031796 -0.00039758 -0.00000013 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25470807 0.00041205 -0.00048103 -0.00000020 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28169952 -0.00023182 0.00028602 -0.00000007 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29746435 0.00042574 -0.00056964 -0.00000024 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.012 0.11634405 0.00020714 -0.00015612 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14217683 0.00023055 -0.00020181 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15354163 0.00037353 -0.00031765 -0.00000012 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17463894 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-0.00036266 0.00039757 -0.00000014 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25380190 -0.00003122 0.00003331 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26548084 0.00041892 -0.00049831 -0.00000021 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29197665 -0.00009842 0.00010370 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24053020 0.00009194 -0.00008823 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27061811 -0.00001886 0.00004721 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29137838 -0.00026819 0.00036045 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27814266 0.00041624 -0.00053342 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20767408 0.00030081 -0.00032539 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23776199 0.00015035 -0.00017258 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28765698 0.00005201 -0.00006314 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19683624 -0.00057770 0.00060583 -0.00000035 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22692415 -0.00026045 0.00029255 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27681915 0.00021704 -0.00025949 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27838147 0.00030043 -0.00038560 -0.00000012 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26514575 -0.00032078 0.00040164 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29523366 0.00009191 -0.00010337 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19467717 -0.00026295 0.00027246 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22476508 -0.00000680 -0.00000817 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27466007 -0.00003909 0.00004629 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18383933 0.00025190 -0.00025249 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21392724 0.00005842 -0.00006747 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26382224 -0.00017959 0.00021662 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29117552 0.00007757 -0.00009006 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15098321 -0.00038562 0.00033533 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18107112 -0.00023408 0.00022844 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23096611 0.00003298 -0.00003724 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25831940 -0.00023944 0.00028959 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28395677 0.00032789 -0.00040913 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29286796 0.00041289 -0.00052710 -0.00000022 VJAIM 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29841958 -0.00013237 0.00016855 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24639893 0.00022017 -0.00026159 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27648684 -0.00013747 0.00017988 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23316322 -0.00022563 0.00027683 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26325113 0.00010069 -0.00010509 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16269464 -0.00017884 0.00015814 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19278254 0.00002334 -0.00004028 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24267754 -0.00002119 0.00001825 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27003083 0.00003304 -0.00002939 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29566819 0.00026105 -0.00033045 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15185680 0.00016567 -0.00014260 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18194471 -0.00003480 0.00002908 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23183970 -0.00008682 0.00011069 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25919299 0.00015564 -0.00017566 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28483035 -0.00012361 0.00016164 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29374154 -0.00011791 0.00015543 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.013 0.29929317 0.00004329 -0.00006338 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.11900068 -0.00034802 0.00024908 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.14908858 -0.00030433 0.00026255 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.19898358 0.00009175 -0.00008829 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22633687 -0.00008399 0.00009941 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25197423 0.00038490 -0.00045926 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26088542 0.00039383 -0.00048304 -0.00000019 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26643705 0.00005704 -0.00007021 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29013340 -0.00022635 0.00029369 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10600377 0.00005053 -0.00003361 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13609168 0.00011989 -0.00009586 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18598667 -0.00006180 0.00005473 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21333996 -0.00010628 0.00011322 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.23897732 -0.00011528 0.00013595 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24788851 -0.00008127 0.00009616 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25344014 -0.00028607 0.00034310 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27713649 0.00008993 -0.00011311 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29684861 -0.00013014 0.00017063 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23399682 -0.00000784 0.00000904 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26408473 0.00000533 0.00001312 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22076111 0.00008395 -0.00008547 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25084902 0.00010475 -0.00012357 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15029253 0.00005713 -0.00004643 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18038044 0.00013117 -0.00014391 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23027543 0.00001200 -0.00001279 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25762872 -0.00008168 0.00011075 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28326608 -0.00007939 0.00008954 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29217727 -0.00003163 0.00003437 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29772890 0.00006145 -0.00009254 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.13945469 -0.00024226 0.00020491 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.16954260 -0.00025232 0.00023377 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.21943759 0.00015033 -0.00015854 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24679088 -0.00008134 0.00010679 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27242824 0.00033462 -0.00042285 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28133944 0.00043339 -0.00055508 -0.00000024 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28689106 -0.00020986 0.00026096 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10659857 -0.00019764 0.00013184 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13668648 -0.00030703 0.00025424 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18658147 0.00014838 -0.00015398 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21393476 -0.00000559 0.00000939 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.23957212 0.00032494 -0.00039678 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.24848331 0.00030796 -0.00038261 -0.00000012 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25403494 -0.00019542 0.00024108 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27773129 -0.00028137 0.00036079 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29744341 -0.00041294 0.00054424 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09360166 0.00023323 -0.00013692 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12368957 0.00033677 -0.00025342 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17358456 -0.00016885 0.00016432 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20093785 0.00002001 -0.00002192 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22657521 -0.00036781 0.00042734 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23548641 -0.00036358 0.00043078 -0.00000016 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24103803 0.00025035 -0.00029475 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26473438 0.00033246 -0.00040317 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28444650 0.00047822 -0.00061212 -0.00000029 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29130154 0.00054408 -0.00069023 -0.00000038 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06161912 0.00019421 -0.00007640 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09170703 0.00026718 -0.00015477 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14160202 -0.00012153 0.00010125 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.16895531 0.00001535 -0.00001622 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19459268 -0.00029199 0.00030804 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20350387 -0.00028286 0.00030816 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.20905549 0.00018097 -0.00020306 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23275185 0.00025189 -0.00029254 -0.00000007 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25246396 0.00034997 -0.00043169 -0.00000015 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.25931900 0.00043369 -0.00052174 -0.00000023 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29749427 0.00015919 -0.00020675 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.23852484 0.00102564 -0.00123663 -0.00000127 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26861275 0.00047386 -0.00062564 -0.00000030 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23329287 0.00020865 -0.00027553 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26338078 0.00010875 -0.00016061 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18052543 -0.00077835 0.00074764 -0.00000058 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21061334 -0.00008616 0.00002458 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26050834 -0.00038399 0.00051142 -0.00000020 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28786162 -0.00042248 0.00058792 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26513502 -0.00013542 0.00013448 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29522293 0.00000236 -0.00005133 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19338542 0.00051208 -0.00056705 -0.00000029 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22347333 0.00031863 -0.00038126 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27336832 0.00007688 -0.00001923 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14061798 -0.00026097 0.00022609 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17070588 0.00030371 -0.00028998 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22060088 -0.00008377 0.00010812 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24795417 0.00011586 -0.00011837 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27359153 0.00027752 -0.00036014 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28250272 0.00006950 -0.00008531 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28805435 -0.00017838 0.00024321 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13538601 0.00013979 -0.00010450 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16547392 -0.00007748 0.00011833 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21536891 0.00027448 -0.00032501 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24272220 0.00015236 -0.00018211 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26835956 -0.00010276 0.00014996 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27727076 -0.00006485 0.00008731 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28282238 -0.00068920 0.00085712 -0.00000059 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24568371 -0.00074403 0.00090516 -0.00000067 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27577162 0.00058432 -0.00070443 -0.00000041 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17393411 0.00000115 -0.00001353 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20402202 -0.00009971 0.00012901 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25391701 0.00023297 -0.00029865 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28127030 -0.00008980 0.00009329 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12116667 0.00075785 -0.00054037 -0.00000041 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15125458 0.00052284 -0.00045494 -0.00000024 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20114957 -0.00030456 0.00028364 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22850286 0.00023324 -0.00027224 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25414022 -0.00097747 0.00114579 -0.00000112 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26305142 -0.00094570 0.00117340 -0.00000111 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26860304 -0.00011239 0.00014889 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29229939 0.00019319 -0.00024769 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11593470 -0.00115928 0.00081279 -0.00000094 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14602261 -0.00030700 0.00025178 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19591760 0.00000275 -0.00000080 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22327089 -0.00069715 0.00078801 -0.00000055 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24890826 0.00090641 -0.00109023 -0.00000099 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25781945 0.00111324 -0.00136257 -0.00000152 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26337107 -0.00024607 0.00030447 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28706743 -0.00003227 0.00003817 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07602724 -0.00006015 0.00003050 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10611515 0.00027021 -0.00017581 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15601015 -0.00019016 0.00016675 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18336344 -0.00010517 0.00010163 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20900080 -0.00026540 0.00028860 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21791199 -0.00010263 0.00013261 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22346362 0.00032048 -0.00036448 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24715997 0.00033067 -0.00039487 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26687208 -0.00056182 0.00067751 -0.00000038 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27372713 -0.00005838 0.00006967 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3950 -0.1279 0.0145 -0.0519 0.0021 0.0009 0.0849 0.0075 0.0557 -0.0280 2 FE1 1s 0.6933 -0.2244 0.0235 -0.0972 0.0045 0.0018 0.1566 0.0143 0.1036 -0.0527 3 FE1 1s 0.4636 -0.1530 0.0344 -0.0764 0.0014 0.0008 0.1381 0.0113 0.0969 -0.0467 4 FE1 1s 0.0310 0.0052 0.0394 -0.0038 0.0207 0.0149 -0.0564 0.0280 0.0844 -0.0661 5 FE1 1s -0.0030 -0.0298 -0.0830 0.1466 -0.1005 -0.0281 0.0125 -0.1109 -0.2151 0.1990 6 FE1 1s -0.0053 0.0099 0.0107 -0.0329 -0.0163 -0.0161 0.0070 -0.0139 0.0748 -0.0058 7 FE1 2px 0.0000 0.0000 0.0013 -0.0040 -0.0465 -0.0508 -0.0037 -0.0096 -0.0348 -0.0782 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0265 -0.3049 -0.3341 -0.0243 -0.0634 -0.2313 -0.5198 9 FE1 2px -0.0002 0.0001 0.0068 -0.0146 -0.1581 -0.1736 -0.0126 -0.0177 -0.1295 -0.2920 10 FE1 2px 0.0004 -0.0010 -0.0011 -0.0017 -0.0247 -0.0057 -0.0015 0.0038 0.0002 0.0069 11 FE1 2px 0.0035 -0.0017 -0.0146 -0.0033 -0.0824 -0.1149 -0.0079 -0.0974 0.0508 0.1370 12 FE1 2pz 0.0005 -0.0010 -0.0937 0.0270 0.0001 -0.0002 0.0014 0.0054 0.0406 -0.0220 13 FE1 2pz 0.0034 -0.0061 -0.6183 0.1788 0.0004 -0.0010 0.0094 0.0363 0.2716 -0.1472 14 FE1 2pz -0.0036 -0.0014 -0.3293 0.0828 0.0012 0.0002 0.0249 0.0236 0.1813 -0.0960 15 FE1 2pz 0.0245 -0.0253 -0.0933 0.1031 -0.0139 -0.0097 -0.0613 -0.0342 -0.2578 0.1334 16 FE1 2pz 0.0298 -0.0129 -0.0474 0.0578 0.0403 0.0295 -0.0835 0.0287 -0.1726 0.0212 17 FE1 3d0 -0.0013 0.0082 0.0071 0.0529 -0.0080 -0.0085 -0.0101 0.0064 -0.0081 0.0075 18 FE1 3d0 0.0035 0.0033 0.0040 0.0181 -0.0049 -0.0047 -0.0026 0.0012 0.0083 0.0010 19 FE1 3d0 -0.0038 0.0261 0.0257 -0.0807 0.0541 0.0376 -0.0204 0.0635 0.1243 -0.1267 20 FE1 3d1+ 0.0001 -0.0005 -0.0025 -0.0040 -0.0053 -0.0130 0.0010 -0.0326 0.0100 0.0195 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0027 -0.0168 -0.0244 -0.0003 -0.0369 0.0147 0.0311 22 FE1 3d1+ -0.0020 0.0021 -0.0028 -0.0139 -0.0957 -0.1355 0.0106 -0.1030 0.0919 0.1470 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0088 0.0099 -0.0011 0.0245 -0.0102 -0.0160 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0023 0.0154 0.0188 -0.0007 0.0263 -0.0149 -0.0238 25 FE1 3d2+ -0.0036 0.0035 0.0108 -0.0081 0.0250 -0.0124 0.0098 0.0379 0.0141 -0.0247 26 FE1 4f0 -0.0002 0.0000 -0.0021 0.0005 -0.0001 -0.0001 -0.0003 -0.0003 0.0016 0.0003 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0018 0.0024 0.0003 0.0010 0.0014 0.0031 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0002 30 FE2 1s 0.1250 0.4016 -0.0139 0.0170 -0.0040 0.0004 0.0727 -0.0024 -0.0544 0.0220 31 FE2 1s 0.2223 0.7143 -0.0278 0.0314 -0.0075 0.0009 0.1373 -0.0052 -0.1089 0.0443 32 FE2 1s 0.1392 0.4547 -0.0133 0.0297 -0.0055 -0.0006 0.1138 -0.0015 -0.0717 0.0287 33 FE2 1s 0.0201 0.0285 0.0148 0.0503 -0.0187 -0.0072 -0.0938 -0.0253 -0.0026 0.0260 34 FE2 1s -0.0024 0.0208 0.0602 -0.1433 0.1097 0.0348 -0.0227 0.1159 0.1649 -0.1885 35 FE2 1s 0.0101 -0.0055 -0.0199 0.0274 0.0118 0.0105 -0.0253 0.0078 -0.0731 0.0143 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0026 -0.0639 0.0742 -0.0006 -0.0211 -0.0004 -0.0086 37 FE2 2px -0.0002 -0.0005 -0.0053 -0.0173 -0.4231 0.4921 -0.0044 -0.1406 -0.0028 -0.0572 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0090 -0.2151 0.2503 -0.0028 -0.0595 -0.0025 -0.0300 39 FE2 2px -0.0002 -0.0004 -0.0022 -0.0001 -0.0541 0.0009 0.0026 -0.0204 0.0164 0.0382 40 FE2 2px -0.0001 -0.0009 -0.0015 0.0027 -0.0288 0.0827 0.0026 -0.0322 -0.0175 -0.0285 41 FE2 2pz 0.0003 -0.0015 0.0240 0.0874 -0.0065 -0.0036 0.0379 0.0018 0.0164 -0.0073 42 FE2 2pz 0.0019 -0.0093 0.1587 0.5792 -0.0429 -0.0241 0.2519 0.0122 0.1103 -0.0490 43 FE2 2pz 0.0019 -0.0009 0.0850 0.2906 -0.0219 -0.0127 0.1165 0.0071 0.0755 -0.0324 44 FE2 2pz 0.0043 -0.0366 -0.0034 0.1317 -0.0136 -0.0091 0.0291 -0.0224 -0.1912 0.0958 45 FE2 2pz -0.0007 -0.0207 0.0033 0.0384 0.0158 0.0076 0.0344 0.0157 -0.0741 0.0086 46 FE2 3d0 0.0039 0.0030 0.0089 -0.0024 -0.0003 -0.0017 -0.0075 0.0028 0.0106 -0.0040 47 FE2 3d0 0.0039 0.0022 0.0029 0.0017 0.0010 0.0000 -0.0117 0.0001 -0.0095 0.0037 48 FE2 3d0 0.0103 -0.0299 -0.0407 0.0776 -0.0293 -0.0120 -0.0146 -0.0424 -0.1509 0.1009 49 FE2 3d1+ 0.0012 0.0027 0.0013 -0.0016 0.0068 -0.0256 -0.0040 0.0435 0.0026 0.0066 50 FE2 3d1+ 0.0005 0.0011 0.0002 -0.0020 0.0090 -0.0276 -0.0042 0.0360 0.0029 0.0071 51 FE2 3d1+ -0.0007 0.0013 0.0003 -0.0027 -0.0036 -0.1010 0.0034 -0.0024 0.0341 0.0634 52 FE2 3d2+ 0.0009 0.0042 -0.0013 -0.0003 0.0070 -0.0141 0.0007 0.0217 0.0019 0.0075 53 FE2 3d2+ 0.0004 0.0017 -0.0002 -0.0003 0.0059 -0.0184 0.0001 0.0172 0.0030 0.0087 54 FE2 3d2+ 0.0024 0.0019 0.0007 0.0006 0.0556 0.0499 -0.0137 0.0654 -0.0357 -0.0702 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0010 0.0014 -0.0001 0.0005 -0.0004 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0022 -0.0034 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0013 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0002 0.0054 0.0119 -0.0235 -0.0055 -0.0471 0.0830 0.0236 0.0177 60 H1 1s 0.0013 0.0004 -0.0159 -0.0055 -0.0418 -0.0169 -0.0161 -0.0426 0.0144 0.0508 61 H23 1s 0.0010 0.0002 0.0101 0.0283 0.0244 0.0076 -0.0888 -0.0847 0.0351 -0.0388 62 H23 1s 0.0035 0.0031 -0.0226 -0.0015 0.0451 0.0196 -0.0415 0.0394 -0.0407 -0.0394 63 O1 1s -0.0215 -0.0092 -0.0709 -0.0744 0.1572 0.0247 0.1927 -0.3116 -0.0944 -0.0526 64 O1 1s 0.0241 0.0100 0.0797 0.0856 -0.2254 -0.0422 -0.2235 0.3285 0.1282 0.0971 65 O1 2px -0.0106 -0.0048 -0.0234 -0.0121 0.0211 -0.0005 -0.0073 0.0282 0.0080 0.0150 66 O1 2px -0.0106 -0.0055 -0.0140 -0.0107 0.0434 0.0066 0.0076 0.0314 0.0006 -0.0130 67 O1 2px -0.0006 -0.0005 0.0155 0.0110 0.0588 0.0207 -0.0026 0.0808 -0.0153 -0.0579 68 O1 2pz 0.0072 -0.0137 0.0118 -0.0080 -0.0035 -0.0503 -0.0242 0.0187 -0.0072 0.0054 69 O1 2pz 0.0056 -0.0104 0.0087 -0.0058 -0.0062 -0.0586 -0.0202 0.0099 -0.0013 0.0179 70 O1 2pz -0.0112 0.0314 0.0557 -0.1100 0.0746 0.1170 -0.0043 0.0955 0.1518 -0.2199 71 O1 3d0 0.0001 0.0001 -0.0009 -0.0008 0.0002 0.0006 0.0020 -0.0046 -0.0010 -0.0009 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 0.0001 0.0036 0.0005 0.0012 0.0021 -0.0022 73 O1 3d2+ 0.0007 0.0003 0.0029 0.0031 -0.0059 -0.0009 -0.0073 0.0117 0.0035 0.0025 74 O23 1s -0.0427 -0.0186 -0.1398 -0.1760 -0.1511 -0.0286 0.3491 0.3141 -0.1538 0.1431 75 O23 1s 0.0496 0.0233 0.1642 0.2105 0.2215 0.0495 -0.4142 -0.3296 0.1619 -0.2065 76 O23 2px 0.0113 0.0049 0.0244 0.0096 -0.0378 -0.0024 0.0055 0.0254 0.0049 0.0178 77 O23 2px 0.0110 0.0061 0.0179 0.0104 -0.0112 0.0027 -0.0101 0.0277 -0.0053 -0.0015 78 O23 2px -0.0003 0.0060 0.0038 -0.0030 0.1325 0.0519 -0.0046 0.1662 -0.0660 -0.1292 79 O23 2py 0.0165 0.0079 0.0390 0.0264 0.0396 -0.0036 0.0188 0.0181 -0.0067 0.0133 80 O23 2py 0.0182 0.0089 0.0223 0.0301 0.0469 -0.0015 -0.0122 0.0121 -0.0245 0.0089 81 O23 2py -0.0016 -0.0005 -0.0183 -0.0095 -0.0261 -0.0255 0.0114 -0.0229 -0.0046 0.0490 82 O23 2pz 0.0143 -0.0242 0.0195 -0.0133 0.0034 0.0500 -0.0390 -0.0165 -0.0128 0.0057 83 O23 2pz 0.0104 -0.0197 0.0167 -0.0070 0.0066 0.0620 -0.0290 -0.0056 -0.0224 -0.0092 84 O23 2pz -0.0287 0.0695 0.1143 -0.2561 0.0244 -0.0964 0.0169 0.0376 0.4997 -0.1569 85 O23 3d2- 0.0013 0.0007 0.0051 0.0060 0.0039 0.0006 -0.0116 -0.0107 0.0052 -0.0048 86 O23 3d1- 0.0006 -0.0015 -0.0003 -0.0002 0.0003 0.0041 -0.0006 0.0007 -0.0054 0.0011 87 O23 3d0 0.0002 0.0003 -0.0015 -0.0017 -0.0001 -0.0006 0.0038 0.0045 -0.0015 0.0017 88 O23 3d1+ 0.0003 -0.0008 0.0001 -0.0002 -0.0001 0.0000 -0.0003 -0.0005 -0.0022 0.0012 89 O23 3d2+ -0.0008 -0.0003 -0.0029 -0.0036 -0.0042 -0.0006 0.0067 0.0059 -0.0028 0.0026 90 N12 1s 0.0162 -0.0046 -0.0362 0.0262 -0.0325 -0.0350 -0.0468 -0.0424 -0.0530 0.0782 91 N12 2px -0.0347 0.0102 0.0846 -0.0626 0.0789 0.0837 0.1095 0.1037 0.1266 -0.1915 92 N12 2px -0.0331 0.0124 0.0857 -0.0604 0.1413 0.1565 0.0965 0.1590 0.0849 -0.2765 93 N12 2py -0.0603 0.0178 0.1472 -0.1083 0.1412 0.1505 0.1903 0.1828 0.2175 -0.3376 94 N12 2py -0.0558 0.0226 0.1393 -0.1132 0.1448 0.1411 0.1664 0.1888 0.2172 -0.3345 95 N12 2pz -0.0488 0.0146 0.1185 -0.0864 0.1154 0.1226 0.1541 0.1492 0.1745 -0.2742 96 N12 2pz -0.0623 0.0164 0.1528 -0.1075 0.1215 0.1372 0.1958 0.1624 0.2301 -0.3169 97 N3 1s 0.0076 -0.0022 -0.0134 0.0176 0.0343 0.0376 -0.0239 0.0342 -0.0612 -0.0295 98 N3 2px 0.0190 -0.0055 -0.0363 0.0482 0.0912 0.0995 -0.0642 0.0911 -0.1668 -0.0785 99 N3 2px 0.0107 -0.0060 -0.0206 0.0443 0.1056 0.1157 -0.0380 0.1092 -0.1587 -0.1103 100 N3 2pz -0.0357 0.0105 0.0670 -0.0911 -0.1841 -0.2006 0.1213 -0.1847 0.3249 0.1653 101 N3 2pz -0.0466 0.0127 0.0873 -0.1124 -0.2266 -0.2531 0.1546 -0.2260 0.4032 0.2047 102 N45 1s 0.0046 0.0138 -0.0045 -0.0303 -0.0119 0.0204 -0.0342 -0.0140 0.0372 -0.0173 103 N45 2px -0.0096 -0.0302 0.0100 0.0733 0.0284 -0.0477 0.0804 0.0333 -0.0945 0.0435 104 N45 2px -0.0074 -0.0292 0.0051 0.0697 0.0413 -0.1058 0.0658 0.0360 -0.0812 0.0711 105 N45 2py -0.0165 -0.0523 0.0174 0.1266 0.0528 -0.0874 0.1385 0.0610 -0.1635 0.0748 106 N45 2py -0.0103 -0.0475 0.0057 0.1150 0.0520 -0.0612 0.1005 0.0593 -0.1651 0.0605 107 N45 2pz 0.0133 0.0423 -0.0140 -0.1012 -0.0440 0.0719 -0.1113 -0.0503 0.1315 -0.0603 108 N45 2pz 0.0170 0.0469 -0.0216 -0.1274 -0.0411 0.0852 -0.1366 -0.0513 0.1469 -0.0756 109 N6 1s 0.0025 0.0076 -0.0015 -0.0157 0.0166 -0.0207 -0.0195 0.0174 0.0200 -0.0064 110 N6 2px 0.0109 0.0336 -0.0064 -0.0759 0.0826 -0.0992 -0.0921 0.0870 0.0994 -0.0350 111 N6 2px 0.0078 0.0317 0.0008 -0.0717 0.0984 -0.1063 -0.0752 0.1018 0.0971 -0.0436 112 N6 2pz 0.0076 0.0234 -0.0044 -0.0521 0.0596 -0.0711 -0.0639 0.0622 0.0685 -0.0244 113 N6 2pz 0.0089 0.0255 -0.0075 -0.0634 0.0554 -0.0890 -0.0731 0.0564 0.0846 -0.0129 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9848 1.9814 1.9745 1.9730 1.9715 1.9689 1.9677 1.8544 1.0175 1 FE1 1s 0.0104 -0.0014 0.0030 -0.0346 -0.0417 0.0077 0.0183 0.0058 -0.0035 0.0003 2 FE1 1s 0.0127 -0.0020 0.0048 -0.0698 -0.0853 0.0158 0.0348 0.0119 -0.0062 0.0016 3 FE1 1s 0.0444 -0.0054 -0.0022 -0.0548 -0.0616 0.0118 0.0461 0.0106 -0.0142 -0.0039 4 FE1 1s -0.0206 0.0146 0.0689 0.0866 0.0662 -0.0178 -0.1548 -0.0225 0.0485 0.0172 5 FE1 1s 0.0634 -0.1253 -0.0263 -0.1812 -0.1380 0.0240 0.3508 0.0315 -0.0093 0.0017 6 FE1 1s -0.0397 -0.0051 0.0009 -0.0021 0.0037 -0.0004 -0.0181 -0.0073 0.0062 -0.0009 7 FE1 2px 0.0000 -0.0015 -0.0005 -0.0069 0.0016 -0.0136 -0.0001 -0.0074 -0.0005 -0.0006 8 FE1 2px 0.0003 -0.0103 -0.0030 -0.0474 0.0112 -0.0938 -0.0009 -0.0516 -0.0034 -0.0045 9 FE1 2px 0.0010 -0.0028 -0.0021 -0.0182 0.0015 -0.0458 0.0005 -0.0196 -0.0008 0.0042 10 FE1 2px -0.0018 -0.0297 -0.0067 0.0045 0.0146 0.0507 -0.0142 0.0658 -0.0008 0.0098 11 FE1 2px -0.0015 0.0609 -0.0093 -0.0188 0.0113 0.0029 -0.0044 -0.0120 -0.0045 -0.0241 12 FE1 2pz 0.0182 -0.0012 0.0007 0.0099 0.0134 -0.0023 -0.0010 -0.0010 -0.0002 0.0001 13 FE1 2pz 0.1228 -0.0084 0.0051 0.0683 0.0922 -0.0161 -0.0072 -0.0070 -0.0012 0.0011 14 FE1 2pz 0.0732 -0.0059 0.0041 0.0388 0.0496 -0.0082 -0.0145 -0.0054 0.0029 0.0012 15 FE1 2pz 0.0277 0.0028 -0.0256 -0.0565 -0.0307 0.0082 0.1475 0.0211 -0.0509 -0.0272 16 FE1 2pz -0.0212 0.0297 0.0008 0.0226 0.0131 -0.0011 -0.0183 0.0069 -0.0132 -0.0026 17 FE1 3d0 -0.0227 0.0255 0.8068 -0.0337 -0.0233 -0.0047 -0.1705 -0.0324 0.0700 0.0693 18 FE1 3d0 -0.0187 0.0094 0.3192 -0.0127 -0.0089 -0.0028 -0.0737 -0.0142 0.0363 0.0275 19 FE1 3d0 -0.1191 0.0240 0.0528 0.0389 0.0070 -0.0006 -0.1400 -0.0088 0.0232 0.0203 20 FE1 3d1+ 0.0016 0.0016 -0.0629 -0.0251 0.0124 -0.0483 0.0128 -0.0181 -0.0115 0.5295 21 FE1 3d1+ -0.0001 0.0040 -0.0271 -0.0180 0.0093 -0.0235 0.0058 -0.0192 -0.0059 0.1699 22 FE1 3d1+ 0.0164 0.0818 0.0007 -0.0090 -0.0065 -0.0310 0.0162 -0.0444 0.0027 -0.0557 23 FE1 3d2+ -0.0005 -0.0005 0.0039 -0.0135 0.0186 0.0451 -0.0058 0.0239 -0.0003 -0.1382 24 FE1 3d2+ -0.0009 -0.0055 0.0029 -0.0130 0.0142 0.0267 -0.0055 0.0165 -0.0009 -0.0383 25 FE1 3d2+ 0.0138 0.0874 -0.0040 0.0253 -0.0165 0.0112 0.0118 0.0161 0.0060 0.0245 26 FE1 4f0 0.0008 0.0000 -0.0009 0.0006 0.0006 -0.0001 -0.0013 -0.0003 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0003 -0.0006 0.0000 0.0001 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0020 0.0002 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0007 -0.0001 -0.0013 -0.0003 0.0003 0.0001 30 FE2 1s 0.0728 -0.0044 -0.0194 -0.0061 -0.0245 0.0066 -0.0607 -0.0073 0.0025 0.0025 31 FE2 1s 0.1387 -0.0091 -0.0415 -0.0133 -0.0523 0.0137 -0.1272 -0.0157 0.0041 0.0049 32 FE2 1s 0.1332 -0.0025 -0.0213 -0.0049 -0.0324 0.0094 -0.1009 -0.0139 0.0095 0.0045 33 FE2 1s -0.0158 -0.0180 0.0479 -0.0317 0.0479 -0.0176 0.3527 0.0516 -0.0596 -0.0282 34 FE2 1s -0.0753 0.1266 -0.0048 0.1633 0.1036 -0.0128 -0.4070 -0.0372 0.0105 0.0022 35 FE2 1s 0.0026 0.0076 -0.0023 0.0046 -0.0020 -0.0012 0.0215 0.0077 -0.0048 -0.0004 36 FE2 2px 0.0011 0.0495 -0.0014 -0.0065 0.0048 -0.0028 -0.0045 0.0155 -0.0002 0.0000 37 FE2 2px 0.0079 0.3344 -0.0098 -0.0453 0.0337 -0.0197 -0.0312 0.1081 -0.0018 -0.0003 38 FE2 2px 0.0051 0.1816 -0.0051 -0.0149 0.0102 -0.0103 -0.0119 0.0389 0.0008 0.0006 39 FE2 2px -0.0006 -0.0728 0.0065 0.0296 -0.0335 -0.0124 0.0354 -0.1219 0.0082 -0.0161 40 FE2 2px -0.0154 -0.2332 0.0094 -0.0145 0.0188 0.0284 -0.0012 -0.0004 -0.0065 -0.0040 41 FE2 2pz -0.0482 0.0028 -0.0126 -0.0036 -0.0096 0.0020 -0.0143 -0.0013 -0.0004 -0.0002 42 FE2 2pz -0.3250 0.0186 -0.0859 -0.0252 -0.0666 0.0140 -0.0997 -0.0091 -0.0028 -0.0017 43 FE2 2pz -0.1895 0.0091 -0.0369 -0.0081 -0.0262 0.0054 -0.0504 -0.0058 0.0060 0.0025 44 FE2 2pz 0.2509 0.0057 0.0238 -0.0244 0.0304 -0.0067 0.1935 0.0239 -0.0541 -0.0264 45 FE2 2pz 0.1281 0.0223 0.0003 0.0314 0.0110 -0.0054 -0.0264 0.0030 -0.0043 -0.0025 46 FE2 3d0 -0.0040 0.0053 0.0371 0.0565 0.0394 -0.0062 -0.0699 -0.0117 -0.7559 -0.3636 47 FE2 3d0 -0.0041 0.0029 0.0116 0.0192 0.0192 -0.0041 -0.0185 -0.0030 -0.2125 -0.0939 48 FE2 3d0 0.0712 -0.0383 0.0063 -0.0463 0.0106 0.0098 0.0364 -0.0123 -0.0193 -0.0109 49 FE2 3d1+ 0.0039 0.1112 -0.0011 0.0658 -0.0468 0.0210 0.0286 -0.1383 -0.2745 0.2687 50 FE2 3d1+ 0.0025 0.1021 -0.0026 0.0372 -0.0318 0.0056 0.0196 -0.0760 -0.0726 0.0698 51 FE2 3d1+ 0.0238 0.2025 -0.0040 0.0249 -0.0331 -0.0272 0.0259 -0.0328 0.0111 -0.0223 52 FE2 3d2+ 0.0038 0.0691 -0.0090 -0.0385 0.0075 0.0106 0.0281 -0.1312 0.3697 -0.5454 53 FE2 3d2+ 0.0049 0.0654 -0.0043 -0.0207 0.0079 0.0042 0.0104 -0.0728 0.0971 -0.1316 54 FE2 3d2+ -0.0215 0.0213 -0.0001 0.0094 -0.0031 0.0049 -0.0074 -0.0416 0.0003 0.0359 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 -0.0026 -0.0002 0.0009 0.0004 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0018 0.0000 -0.0008 0.0002 -0.0003 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0008 0.0009 0.0012 0.0007 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0003 0.0000 0.0000 0.0022 0.0002 -0.0003 -0.0002 59 H1 1s 0.0237 -0.0096 -0.0054 -0.1167 -0.0912 -0.1512 -0.0687 0.0625 -0.0142 -0.0166 60 H1 1s -0.0317 -0.0632 0.0001 -0.0509 -0.0329 -0.0569 -0.0389 0.0209 -0.0082 -0.0280 61 H23 1s 0.0452 -0.0009 0.0015 -0.0791 -0.2131 0.2072 -0.0724 -0.0676 -0.0165 0.0064 62 H23 1s -0.0547 0.0612 -0.0017 -0.0278 -0.0950 0.0831 -0.0386 -0.0262 -0.0011 0.0265 63 O1 1s -0.1017 0.0444 0.0131 0.0138 -0.0122 -0.0490 -0.0144 0.0218 -0.0059 -0.0308 64 O1 1s 0.1164 -0.1053 -0.0354 -0.0328 0.0487 0.1039 0.0195 -0.0367 0.0072 0.0537 65 O1 2px 0.0044 -0.0062 -0.0244 -0.2411 -0.1911 -0.3211 -0.1484 0.1372 -0.0268 -0.0375 66 O1 2px 0.0179 0.0300 -0.0042 -0.1910 -0.1531 -0.2700 -0.1264 0.1144 -0.0272 -0.0435 67 O1 2px 0.0336 0.0840 0.0201 -0.0212 -0.0164 -0.0594 -0.0082 0.0237 -0.0013 -0.0019 68 O1 2pz 0.0211 0.0207 -0.0378 0.1166 0.1307 0.1834 -0.3447 0.3497 0.0576 0.0213 69 O1 2pz 0.0207 0.0446 -0.0286 0.1001 0.1023 0.1460 -0.2726 0.2832 0.0516 0.0233 70 O1 2pz -0.1286 -0.1119 0.0152 0.0740 0.0598 0.0433 -0.1958 0.0306 0.0232 0.0403 71 O1 3d0 -0.0016 -0.0004 -0.0010 0.0044 0.0040 0.0074 0.0060 -0.0060 0.0008 0.0008 72 O1 3d1+ -0.0014 -0.0028 0.0012 0.0011 0.0011 0.0025 0.0018 -0.0010 0.0003 0.0023 73 O1 3d2+ 0.0038 -0.0023 0.0010 -0.0085 -0.0049 -0.0098 -0.0040 0.0033 -0.0013 -0.0018 74 O23 1s -0.2079 -0.0189 0.0113 -0.0007 0.0129 0.0493 -0.0088 -0.0207 -0.0062 0.0256 75 O23 1s 0.2392 0.0730 -0.0507 0.0364 -0.0185 -0.1052 0.0222 0.0353 0.0213 -0.0425 76 O23 2px -0.0024 -0.0223 0.0391 0.6082 -0.1831 -0.3963 0.1426 0.2094 0.0766 -0.0584 77 O23 2px -0.0131 0.0115 0.0176 0.4999 -0.1603 -0.3351 0.1166 0.1772 0.0743 -0.0508 78 O23 2px -0.0186 0.1944 -0.0164 0.1201 -0.0829 -0.0817 0.0274 0.0419 0.0249 0.0405 79 O23 2py -0.0013 0.0207 0.0062 -0.1655 0.6188 -0.2780 0.0923 0.0464 -0.0097 0.0138 80 O23 2py -0.0208 0.0407 -0.0179 -0.1421 0.4953 -0.2276 0.0860 0.0380 -0.0038 0.0034 81 O23 2py -0.0308 -0.0078 -0.0361 -0.0512 0.0656 -0.0322 -0.0022 0.0053 -0.0002 -0.0243 82 O23 2pz 0.0268 -0.0327 -0.0825 0.2036 0.1002 -0.2068 -0.5070 -0.5073 0.0786 0.0349 83 O23 2pz 0.0264 -0.0562 -0.0563 0.1660 0.0879 -0.1690 -0.4067 -0.4091 0.0663 0.0249 84 O23 2pz -0.2018 0.2221 0.0052 0.1421 0.0795 -0.0673 -0.3533 -0.0937 0.0485 -0.0095 85 O23 3d2- 0.0067 0.0009 0.0024 -0.0048 -0.0102 0.0126 -0.0035 -0.0045 -0.0015 0.0010 86 O23 3d1- 0.0016 -0.0032 -0.0017 0.0012 -0.0028 0.0021 -0.0015 -0.0002 -0.0012 0.0017 87 O23 3d0 -0.0028 0.0009 -0.0021 0.0026 0.0088 -0.0094 0.0071 0.0072 0.0004 -0.0005 88 O23 3d1+ 0.0016 -0.0004 -0.0013 -0.0026 0.0013 0.0021 -0.0021 -0.0018 -0.0003 0.0000 89 O23 3d2+ -0.0039 -0.0008 -0.0013 0.0012 0.0080 -0.0040 0.0023 0.0007 0.0001 -0.0002 90 N12 1s -0.0328 0.0075 -0.0045 -0.0105 -0.0036 -0.0020 0.0107 -0.0028 -0.0039 -0.0064 91 N12 2px 0.0764 -0.0158 0.0047 0.0253 0.0111 0.0073 -0.0259 0.0104 0.0087 0.0221 92 N12 2px 0.0526 -0.0407 0.0188 0.0318 0.0121 -0.0039 -0.0443 0.0059 0.0087 0.0457 93 N12 2py 0.1325 -0.0286 0.0101 0.0461 0.0161 0.0061 -0.0440 0.0101 0.0153 0.0322 94 N12 2py 0.0989 0.0005 0.0273 0.0541 0.0196 0.0115 -0.0630 0.0146 0.0179 0.0546 95 N12 2pz 0.1059 -0.0222 0.0270 0.0318 0.0122 0.0064 -0.0374 0.0078 0.0132 0.0295 96 N12 2pz 0.1464 -0.0430 0.0013 0.0531 0.0310 0.0063 -0.0531 0.0125 0.0172 0.0504 97 N3 1s -0.0172 -0.0032 -0.0011 0.0028 -0.0062 0.0033 0.0058 0.0072 -0.0008 0.0051 98 N3 2px -0.0463 -0.0069 0.0069 0.0072 -0.0177 0.0084 0.0133 0.0187 -0.0010 0.0112 99 N3 2px -0.0167 -0.0105 -0.0054 0.0058 -0.0202 0.0087 0.0272 0.0222 -0.0006 0.0364 100 N3 2pz 0.0871 0.0148 0.0048 -0.0141 0.0330 -0.0171 -0.0310 -0.0373 0.0042 -0.0361 101 N3 2pz 0.1185 0.0315 -0.0059 -0.0149 0.0474 -0.0240 -0.0369 -0.0548 0.0060 -0.0672 102 N45 1s -0.0875 -0.0686 0.0000 -0.0020 0.0080 0.0038 -0.0163 0.0027 0.0022 0.0006 103 N45 2px 0.2160 0.1685 0.0013 0.0022 -0.0170 -0.0108 0.0422 -0.0110 -0.0005 -0.0036 104 N45 2px 0.1996 0.3002 -0.0012 0.0070 -0.0248 -0.0197 0.0439 0.0170 -0.0028 -0.0054 105 N45 2py 0.3739 0.3063 0.0018 0.0080 -0.0316 -0.0158 0.0719 -0.0051 -0.0086 0.0037 106 N45 2py 0.2943 0.2491 0.0041 -0.0046 -0.0198 -0.0136 0.0640 -0.0218 -0.0085 0.0070 107 N45 2pz -0.3007 -0.2522 -0.0011 -0.0046 0.0224 0.0124 -0.0508 0.0073 0.0114 0.0035 108 N45 2pz -0.3705 -0.2860 -0.0034 -0.0156 0.0510 0.0286 -0.1419 -0.0135 0.0020 -0.0013 109 N6 1s -0.0384 0.0722 -0.0034 0.0065 -0.0045 -0.0043 -0.0062 -0.0060 0.0038 0.0016 110 N6 2px -0.1888 0.3635 -0.0181 0.0307 -0.0220 -0.0205 -0.0340 -0.0259 0.0161 0.0101 111 N6 2px -0.1536 0.4091 -0.0203 0.0339 -0.0238 -0.0260 -0.0393 -0.0194 0.0223 0.0156 112 N6 2pz -0.1300 0.2608 -0.0129 0.0180 -0.0138 -0.0132 -0.0203 -0.0163 0.0165 0.0071 113 N6 2pz -0.1529 0.2845 -0.0138 0.0268 -0.0164 -0.0205 -0.0516 -0.0243 0.0143 0.0036 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9919 0.1586 0.0243 0.0214 0.0209 0.0189 0.0178 0.0171 0.0127 1 FE1 1s -0.0003 -0.0021 -0.0001 0.0232 -0.1098 0.0196 -0.0014 -0.0246 0.0094 0.0683 2 FE1 1s -0.0006 -0.0048 -0.0005 0.0624 -0.2924 0.0521 -0.0048 -0.0560 0.0226 0.2080 3 FE1 1s -0.0012 -0.0040 0.0004 0.0218 -0.0877 0.0164 0.0037 -0.0547 0.0181 -0.0234 4 FE1 1s 0.0066 0.0095 -0.0095 -0.1555 0.6419 -0.0869 -0.0091 0.2672 -0.0911 -0.3531 5 FE1 1s -0.0155 0.0387 0.0653 1.0476 -0.9477 0.0893 -0.0123 -0.3810 -0.0234 -0.1315 6 FE1 1s -0.0033 0.0091 0.0029 0.0128 -0.0321 -0.0028 -0.0030 -0.0050 -0.0087 -0.0056 7 FE1 2px -0.0002 0.0018 -0.0001 -0.0006 -0.0018 -0.0093 -0.0081 -0.0022 -0.0166 0.0000 8 FE1 2px -0.0011 0.0128 -0.0007 -0.0051 -0.0148 -0.0750 -0.0669 -0.0185 -0.1373 -0.0002 9 FE1 2px 0.0022 -0.0025 -0.0013 0.0025 0.0055 0.0240 0.0034 0.0050 0.0334 0.0009 10 FE1 2px 0.0034 -0.0293 0.0343 0.0003 0.0101 0.0394 0.1864 0.0609 0.3538 0.0055 11 FE1 2px -0.0159 0.0317 -0.0131 -0.0124 -0.0100 -0.0574 -0.0129 -0.0004 -0.0004 -0.0015 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0042 0.0135 -0.0023 0.0005 0.0057 -0.0011 -0.0076 13 FE1 2pz 0.0001 -0.0031 -0.0004 0.0335 0.1113 -0.0192 0.0039 0.0468 -0.0092 -0.0658 14 FE1 2pz 0.0001 0.0001 0.0005 -0.0171 -0.0006 -0.0005 -0.0011 -0.0110 -0.0007 0.0285 15 FE1 2pz -0.0011 -0.0039 0.0030 0.0768 -0.2013 0.0096 0.0102 -0.1324 0.0469 0.0545 16 FE1 2pz 0.0085 -0.0192 -0.0142 -0.1796 0.1651 -0.0151 0.0060 0.0819 0.0124 0.0668 17 FE1 3d0 -0.0111 -0.0310 0.0091 -0.1554 -0.0827 0.0133 0.0320 -0.4085 0.0926 -0.3669 18 FE1 3d0 -0.0049 -0.0037 0.0017 0.1292 0.0802 -0.0104 -0.0435 0.5249 -0.1257 0.5766 19 FE1 3d0 0.0084 -0.0188 -0.0120 -0.1716 0.1300 0.0127 -0.0048 0.2054 -0.0111 0.1248 20 FE1 3d1+ -0.2054 -0.6719 -0.0051 0.0046 0.0243 0.0608 -0.0454 0.0240 0.0112 0.0283 21 FE1 3d1+ -0.0706 -0.2103 -0.0028 -0.0078 -0.0155 -0.0254 0.0675 -0.0341 0.0012 -0.0490 22 FE1 3d1+ -0.0367 0.0827 -0.0443 0.0201 -0.0054 -0.0045 -0.1075 -0.0359 -0.1741 -0.0073 23 FE1 3d2+ -0.8548 0.1769 -0.0046 0.0006 0.0157 0.0794 -0.0171 -0.0145 -0.0409 -0.0039 24 FE1 3d2+ -0.2588 0.0480 0.0027 -0.0024 -0.0113 -0.0600 -0.0088 0.0121 0.0178 0.0102 25 FE1 3d2+ 0.0099 -0.0311 -0.0410 0.0191 0.0053 0.0359 0.0367 -0.0101 0.0553 -0.0327 26 FE1 4f0 0.0000 0.0004 0.0001 -0.0066 -0.0084 0.0014 -0.0006 -0.0039 0.0000 0.0046 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0007 0.0021 -0.0022 -0.0007 -0.0062 0.0004 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0011 0.0051 -0.0001 -0.0003 0.0008 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 0.0000 0.0001 -0.0001 0.0005 -0.0001 -0.0020 30 FE2 1s 0.0000 0.0019 -0.0029 -0.1374 -0.0212 0.0094 -0.0027 -0.0044 0.0062 0.0686 31 FE2 1s -0.0001 0.0039 -0.0071 -0.3749 -0.0551 0.0268 -0.0070 -0.0147 0.0199 0.1961 32 FE2 1s 0.0000 0.0029 -0.0026 -0.1034 -0.0203 0.0026 -0.0038 0.0128 -0.0074 0.0408 33 FE2 1s -0.0031 -0.0095 0.0259 1.2095 0.0874 -0.0658 0.0280 -0.0906 -0.0041 -0.6872 34 FE2 1s 0.0163 -0.0441 -0.0686 -1.3101 0.8475 -0.0746 0.0112 0.3669 0.0399 0.3772 35 FE2 1s 0.0023 -0.0059 -0.0039 -0.0047 0.0268 0.0090 0.0015 -0.0044 0.0095 -0.0085 36 FE2 2px 0.0006 0.0002 0.0011 0.0002 -0.0023 -0.0148 0.0057 0.0052 0.0216 -0.0003 37 FE2 2px 0.0044 0.0016 0.0078 0.0020 -0.0183 -0.1197 0.0457 0.0426 0.1779 -0.0025 38 FE2 2px 0.0018 -0.0002 -0.0098 -0.0007 0.0062 0.0365 -0.0191 -0.0129 -0.0524 0.0010 39 FE2 2px -0.0231 0.0244 -0.0191 0.0041 0.0311 0.2654 -0.1052 -0.1143 -0.5072 0.0089 40 FE2 2px 0.0042 -0.0111 0.0774 -0.0026 -0.0066 -0.0402 0.0196 0.0122 0.0065 0.0081 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0095 -0.0121 0.0028 0.0002 -0.0116 0.0036 -0.0082 42 FE2 2pz 0.0002 -0.0007 -0.0004 -0.0776 -0.0976 0.0228 0.0016 -0.0940 0.0290 -0.0675 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0114 0.0246 -0.0048 -0.0026 0.0474 -0.0146 0.0615 44 FE2 2pz 0.0003 -0.0103 -0.0004 0.3272 0.1831 -0.0743 0.0140 0.0739 -0.0168 -0.0615 45 FE2 2pz 0.0027 -0.0092 -0.0136 -0.1927 0.1785 0.0059 0.0019 0.0345 0.0198 0.0184 46 FE2 3d0 0.0017 -0.2802 -0.0738 0.0493 -0.1473 0.0065 0.0087 -0.2037 0.0079 -0.0833 47 FE2 3d0 0.0006 -0.0717 -0.0189 -0.0396 0.1532 0.0163 -0.0089 0.2344 0.0105 0.0833 48 FE2 3d0 0.0003 0.0122 0.0297 0.0752 0.0172 -0.0989 0.0010 0.0684 -0.0336 0.0173 49 FE2 3d1+ -0.0108 0.2111 0.7702 -0.0022 -0.0300 -0.0905 0.0112 -0.0215 0.0336 -0.0188 50 FE2 3d1+ -0.0066 0.0544 0.1633 -0.0040 0.0407 0.0678 -0.0065 0.0566 -0.0006 0.0367 51 FE2 3d1+ -0.0176 0.0294 -0.1075 0.0288 0.0128 0.1528 -0.0522 -0.0511 -0.1713 -0.0096 52 FE2 3d2+ -0.0055 -0.4326 0.4203 0.0033 0.0350 0.0821 0.0150 0.0568 0.1232 0.0236 53 FE2 3d2+ -0.0033 -0.0972 0.0844 0.0009 -0.0508 -0.0932 -0.0054 -0.0816 -0.1071 -0.0439 54 FE2 3d2+ 0.0105 -0.0159 -0.0346 -0.0334 0.0064 -0.0101 -0.0169 -0.0196 -0.1498 0.0154 55 FE2 4f0 0.0000 0.0002 0.0000 -0.0001 0.0062 -0.0006 0.0000 0.0067 -0.0017 0.0078 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0002 0.0016 0.0010 0.0012 0.0022 0.0058 0.0017 57 FE2 4f2+ 0.0001 0.0005 -0.0008 -0.0003 -0.0001 -0.0041 -0.0008 0.0010 -0.0023 0.0002 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0017 -0.0017 0.0016 -0.0010 -0.0002 -0.0022 -0.0018 59 H1 1s -0.0027 0.0155 0.0264 -0.0022 -0.0489 0.0058 -0.3270 0.2099 0.0927 -0.1391 60 H1 1s -0.0103 0.0280 0.0353 -0.0862 -0.1329 -0.0196 -0.3890 0.1622 0.1284 -0.0782 61 H23 1s 0.0022 -0.0256 -0.0290 -0.0264 -0.1292 0.0562 0.2778 0.4202 -0.2014 -0.2760 62 H23 1s 0.0104 -0.0305 -0.0372 -0.1735 -0.3053 0.1369 0.3435 0.3145 -0.1932 -0.1537 63 O1 1s -0.0157 0.0294 0.0583 0.1139 0.1523 0.0826 -0.2016 0.1609 0.0372 -0.3634 64 O1 1s 0.0301 -0.0446 -0.0486 -0.0509 -0.0281 -0.0743 0.1547 -0.0915 0.0205 -0.0767 65 O1 2px -0.0119 0.0312 0.0906 0.1901 0.3999 0.0891 0.6396 -0.2152 -0.2173 0.1620 66 O1 2px -0.0137 0.0376 0.0621 0.0220 -0.0350 -0.0335 -0.1357 0.0839 0.0140 -0.0511 67 O1 2px 0.0022 0.0055 -0.0118 0.0739 0.0303 -0.0191 -0.0146 0.0594 -0.0088 -0.0216 68 O1 2pz 0.0391 -0.0515 0.1556 0.3592 -0.2324 0.0870 -0.2596 -0.1442 -0.6163 0.0629 69 O1 2pz 0.0382 -0.0517 0.0788 -0.0940 0.1200 -0.0175 0.1623 0.0778 0.3393 -0.0493 70 O1 2pz 0.0250 -0.0538 0.0389 -0.3740 0.2630 -0.0227 0.1065 0.1543 0.1315 0.0727 71 O1 3d0 -0.0012 -0.0010 -0.0010 -0.0047 -0.0189 -0.0048 0.0225 -0.0466 -0.0140 -0.0235 72 O1 3d1+ 0.0012 -0.0028 0.0056 0.0087 0.0010 0.0009 0.0049 0.0070 0.0067 0.0064 73 O1 3d2+ -0.0004 0.0019 0.0049 0.0126 0.0194 -0.0038 -0.0418 0.0553 0.0072 -0.0180 74 O23 1s 0.0161 -0.0347 -0.0588 0.2216 0.2266 -0.1449 0.1921 0.3579 -0.1650 -0.7455 75 O23 1s -0.0319 0.0561 0.0476 -0.0746 0.0070 0.0551 -0.1281 -0.2120 0.0373 -0.1389 76 O23 2px -0.0775 -0.0497 0.0304 -0.2561 -0.5774 -0.7919 0.3970 0.2536 -0.3035 -0.1193 77 O23 2px -0.0767 -0.0394 0.0176 0.0060 0.1389 0.5581 -0.1562 -0.1155 0.1474 0.0229 78 O23 2px 0.0047 -0.0382 -0.0818 -0.0171 0.0152 0.3317 -0.0665 -0.0896 0.0540 -0.0009 79 O23 2py 0.0309 0.0870 0.0929 -0.3381 -0.5561 0.8798 0.4021 0.3539 -0.1382 -0.2442 80 O23 2py 0.0257 0.0943 0.0593 -0.0306 -0.0239 -0.3877 -0.0358 -0.1150 -0.0282 0.1059 81 O23 2py -0.0058 0.0405 0.0230 -0.1038 -0.0977 -0.1516 0.0219 -0.0822 0.0009 0.0521 82 O23 2pz -0.0426 0.0845 -0.1368 0.7835 -0.4766 0.0054 0.2549 0.0779 0.6120 0.1144 83 O23 2pz -0.0430 0.0773 -0.0669 -0.2338 0.2351 -0.0186 -0.1557 -0.0260 -0.3476 -0.0655 84 O23 2pz -0.0175 0.0242 -0.0960 -0.7223 0.5350 -0.0263 -0.1062 0.1966 -0.1217 0.0903 85 O23 3d2- 0.0015 -0.0014 -0.0041 0.0216 0.0315 0.0056 0.0365 0.0963 -0.0379 -0.0316 86 O23 3d1- -0.0002 -0.0027 0.0047 -0.0149 0.0002 0.0127 0.0027 -0.0065 0.0046 -0.0123 87 O23 3d0 0.0013 0.0018 0.0016 -0.0053 -0.0275 0.0070 -0.0163 -0.0784 0.0376 -0.0374 88 O23 3d1+ 0.0026 -0.0011 0.0021 -0.0108 -0.0042 -0.0116 0.0094 -0.0057 0.0175 -0.0104 89 O23 3d2+ 0.0021 0.0027 0.0034 -0.0128 -0.0103 0.0186 -0.0066 -0.0502 0.0138 0.0277 90 N12 1s -0.0032 0.0077 -0.0016 0.0146 -0.0337 -0.0049 -0.0024 -0.0080 -0.0092 0.0304 91 N12 2px 0.0033 -0.0275 0.0036 -0.0329 0.0752 0.0055 0.0181 0.0133 0.0367 -0.0756 92 N12 2px 0.0332 -0.0608 0.0147 -0.0535 0.0737 0.0016 0.0081 0.0396 0.0093 0.0002 93 N12 2py 0.0249 -0.0391 0.0049 -0.0576 0.1329 0.0178 0.0118 0.0204 0.0315 -0.1265 94 N12 2py 0.0265 -0.0698 -0.0086 -0.0689 0.1180 0.0133 0.0450 0.0588 0.0410 -0.0166 95 N12 2pz 0.0123 -0.0342 0.0040 -0.0330 0.1025 0.0053 0.0080 0.0597 0.0161 -0.0532 96 N12 2pz 0.0275 -0.0582 0.0124 -0.0676 0.1307 0.0083 0.0445 0.0007 0.0531 -0.0738 97 N3 1s 0.0042 -0.0102 0.0010 0.0084 -0.0132 0.0152 0.0024 -0.0003 0.0151 0.0192 98 N3 2px 0.0142 -0.0231 0.0021 0.0211 -0.0284 0.0364 0.0032 0.0158 0.0318 0.0613 99 N3 2px 0.0255 -0.0548 0.0026 0.0398 -0.0439 0.0270 0.0300 -0.0226 0.0367 -0.0043 100 N3 2pz -0.0290 0.0643 -0.0043 -0.0368 0.0674 -0.0702 -0.0199 0.0094 -0.0763 -0.0818 101 N3 2pz -0.0521 0.1085 -0.0125 -0.0466 0.0688 -0.0742 -0.0559 -0.0229 -0.0879 -0.0449 102 N45 1s 0.0008 -0.0001 0.0229 -0.0506 0.0076 -0.0170 0.0054 0.0163 0.0152 0.0520 103 N45 2px -0.0021 0.0000 -0.0616 0.1123 -0.0147 0.0298 -0.0171 -0.0407 -0.0589 -0.1067 104 N45 2px -0.0059 0.0164 -0.1061 0.1004 -0.0115 0.0403 -0.0030 -0.0079 0.0297 -0.0330 105 N45 2py -0.0021 0.0039 -0.1065 0.1968 -0.0194 0.0618 -0.0151 -0.0517 -0.0496 -0.1809 106 N45 2py 0.0002 -0.0007 -0.0963 0.1334 -0.0218 0.0028 -0.0168 -0.0280 -0.0905 -0.0446 107 N45 2pz 0.0011 0.0011 0.0891 -0.1437 0.0094 -0.0373 0.0132 0.0298 0.0470 0.1416 108 N45 2pz 0.0061 -0.0061 0.1196 -0.2696 0.0644 -0.1353 0.0216 0.1081 0.0396 0.1168 109 N6 1s -0.0009 0.0017 -0.0234 -0.0245 0.0075 0.0164 -0.0077 0.0006 -0.0190 0.0252 110 N6 2px -0.0034 0.0091 -0.1241 -0.1100 0.0284 0.0715 -0.0316 0.0010 -0.0815 0.1018 111 N6 2px -0.0031 0.0096 -0.1578 -0.0925 0.0232 0.0510 -0.0192 -0.0103 -0.0566 0.0298 112 N6 2pz -0.0014 0.0062 -0.0884 -0.0689 0.0111 0.0382 -0.0184 -0.0083 -0.0542 0.0675 113 N6 2pz -0.0038 0.0137 -0.1090 -0.1103 0.0415 0.0509 -0.0238 0.0182 -0.0652 0.0496 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0573 0.0723 -0.0450 -0.0346 -0.0259 -0.0308 0.1478 0.0013 0.0279 0.0030 2 FE1 1s -0.1553 0.2302 -0.1385 -0.1172 -0.0901 -0.1124 0.5101 0.0144 0.1153 0.0138 3 FE1 1s -0.0695 -0.0355 0.0032 0.0396 0.0367 0.0636 -0.1614 -0.0449 -0.1070 -0.0181 4 FE1 1s 0.6089 -0.7266 0.4720 0.1970 0.1867 0.1748 -1.4887 0.1854 -0.0030 0.0211 5 FE1 1s -0.9636 0.0125 -0.3128 -0.4667 -0.4577 -0.8522 -1.8281 0.8767 1.1493 0.1556 6 FE1 1s -0.0413 -0.0669 0.0087 -0.0402 -0.0324 -0.0511 -0.1983 0.0783 0.0959 0.0112 7 FE1 2px -0.0111 0.0142 0.0323 0.0157 0.0165 -0.0293 0.0050 0.0363 -0.0303 0.0262 8 FE1 2px -0.0972 0.1262 0.2878 0.1449 0.1535 -0.2783 0.0469 0.3436 -0.2971 0.2547 9 FE1 2px 0.0547 -0.0781 -0.1717 -0.1070 -0.1135 0.2210 -0.0420 -0.3131 0.2913 -0.2577 10 FE1 2px 0.1300 -0.1406 -0.3170 -0.2825 -0.3482 0.4818 -0.0485 -0.5197 0.3692 -0.1160 11 FE1 2px -0.0131 -0.0260 -0.0543 0.0815 -0.1329 -0.0822 -0.0239 -0.1864 0.0338 -0.1009 12 FE1 2pz -0.0226 0.0392 -0.0245 -0.0199 -0.0143 -0.0182 -0.0352 0.0222 0.0334 0.0048 13 FE1 2pz -0.1959 0.3467 -0.2168 -0.1844 -0.1336 -0.1730 -0.3333 0.2148 0.3340 0.0483 14 FE1 2pz 0.1550 -0.2427 0.1581 0.1393 0.1003 0.1328 0.3006 -0.1728 -0.2872 -0.0403 15 FE1 2pz 0.0459 -0.2328 0.1320 0.2766 0.2136 0.3589 1.1372 -0.5523 -0.6371 -0.1299 16 FE1 2pz 0.2071 0.1641 0.0001 0.1542 0.1125 0.2076 0.5240 -0.2576 -0.3331 -0.0469 17 FE1 3d0 -0.1408 0.1410 -0.0848 0.0869 0.0260 0.0591 0.0400 -0.1102 -0.1647 -0.0423 18 FE1 3d0 0.3273 -0.2867 0.1821 -0.1960 -0.0883 -0.1751 -0.1261 0.3225 0.5020 0.1195 19 FE1 3d0 0.0868 0.0577 -0.0064 -0.1524 -0.0127 0.0726 -0.2333 0.1242 0.1537 0.0613 20 FE1 3d1+ 0.0178 -0.0683 -0.0701 0.3190 -0.3525 -0.2456 -0.0047 0.0657 -0.1141 -0.0884 21 FE1 3d1+ -0.0213 0.1071 0.0998 -0.5813 0.6451 0.5755 0.0273 -0.0288 0.2330 0.2447 22 FE1 3d1+ -0.0048 -0.0172 0.0661 0.1442 0.1366 -0.2870 -0.0163 0.0652 -0.0955 -0.0188 23 FE1 3d2+ -0.0285 0.0775 0.1639 -0.0411 -0.2626 0.3700 0.0140 0.1936 -0.0503 -0.0763 24 FE1 3d2+ 0.0337 -0.1081 -0.2178 0.1067 0.3861 -0.7529 -0.0376 -0.4259 0.0811 0.1100 25 FE1 3d2+ 0.0371 -0.0408 -0.0603 -0.0294 0.0880 -0.0624 -0.0256 -0.1007 0.0025 0.0276 26 FE1 4f0 0.0265 -0.0277 0.0203 0.0036 -0.0013 -0.0059 0.0108 0.0210 0.0492 0.0102 27 FE1 4f1+ -0.0070 0.0036 -0.0030 0.0137 0.0024 0.0086 0.0007 0.0039 0.0258 0.0327 28 FE1 4f2+ 0.0008 0.0011 0.0058 -0.0047 0.0028 -0.0052 -0.0016 -0.0079 -0.0051 0.0028 29 FE1 4f3+ 0.0015 -0.0039 0.0019 -0.0027 -0.0019 -0.0031 0.0059 0.0046 0.0124 0.0016 30 FE2 1s 0.0506 0.0776 -0.0146 0.0399 0.0234 0.0187 -0.1345 -0.0025 -0.0031 0.0015 31 FE2 1s 0.1432 0.2625 -0.0547 0.1397 0.0833 0.0699 -0.4705 -0.0185 -0.0210 0.0013 32 FE2 1s 0.0498 -0.0883 0.0375 -0.0579 -0.0390 -0.0442 0.1609 0.0455 0.0504 0.0139 33 FE2 1s -0.6958 -0.7152 0.1119 -0.2230 -0.1242 -0.0816 1.3207 -0.1703 -0.1842 -0.0945 34 FE2 1s 1.0420 0.6207 0.0670 0.5099 0.4443 0.8102 1.8545 -0.8924 -1.0752 -0.1163 35 FE2 1s 0.0310 -0.0118 0.0234 0.0383 0.0359 0.0517 0.1946 -0.0782 -0.1040 -0.0152 36 FE2 2px -0.0044 0.0120 0.0325 -0.0016 -0.0273 -0.0072 -0.0058 -0.0469 0.0156 0.0220 37 FE2 2px -0.0371 0.1060 0.2857 -0.0150 -0.2504 -0.0670 -0.0535 -0.4427 0.1480 0.2173 38 FE2 2px 0.0244 -0.0682 -0.1856 0.0068 0.1949 0.0590 0.0477 0.4070 -0.1529 -0.2029 39 FE2 2px 0.0459 -0.1435 -0.4004 0.1037 0.4759 -0.0581 0.0625 0.5958 -0.1819 -0.2042 40 FE2 2px -0.0151 -0.0324 -0.0760 0.0417 0.0634 0.0591 0.0282 0.1952 -0.0712 0.0796 41 FE2 2pz -0.0302 -0.0381 0.0083 -0.0165 -0.0079 -0.0110 -0.0338 0.0184 0.0210 0.0034 42 FE2 2pz -0.2579 -0.3332 0.0724 -0.1513 -0.0729 -0.1044 -0.3157 0.1788 0.2084 0.0327 43 FE2 2pz 0.1850 0.2160 -0.0412 0.1099 0.0522 0.0746 0.2762 -0.1415 -0.1709 -0.0260 44 FE2 2pz 0.1912 0.4955 -0.1491 0.3223 0.1668 0.3022 1.1716 -0.5558 -0.6099 -0.1221 45 FE2 2pz 0.2199 0.0145 0.0785 0.1385 0.1309 0.2095 0.5431 -0.2564 -0.3164 -0.0430 46 FE2 3d0 0.3707 0.0178 0.0684 0.0063 -0.0462 -0.0778 0.0128 0.1446 0.2805 0.0535 47 FE2 3d0 -0.7305 -0.0036 -0.1402 0.0780 0.1440 0.2257 0.0228 -0.3869 -0.6957 -0.1285 48 FE2 3d0 -0.0665 0.0412 -0.0747 -0.0162 -0.0913 -0.0519 0.4204 -0.0746 -0.0310 -0.0374 49 FE2 3d1+ 0.1241 0.0222 0.0527 -0.2068 -0.0215 -0.1305 -0.0222 0.0840 -0.1050 -0.3258 50 FE2 3d1+ -0.2400 -0.0157 -0.0443 0.3526 0.0830 0.2245 0.0375 -0.1446 0.1534 0.5649 51 FE2 3d1+ 0.0056 -0.0324 -0.0428 0.1474 0.1419 -0.1266 -0.0068 0.1222 0.0017 0.0138 52 FE2 3d2+ -0.1501 0.0446 0.0924 0.2253 0.1835 0.0507 0.0319 0.0128 0.1971 -0.2291 53 FE2 3d2+ 0.2795 -0.0561 -0.1022 -0.4289 -0.3258 -0.1504 -0.0635 0.0215 -0.4125 0.4437 54 FE2 3d2+ 0.0073 -0.0320 -0.1263 -0.1039 0.0180 0.1077 0.0229 -0.0016 -0.0375 0.0127 55 FE2 4f0 0.0049 -0.0023 0.0034 -0.0106 -0.0084 -0.0121 -0.0207 0.0197 0.0413 0.0112 56 FE2 4f1+ 0.0038 -0.0016 -0.0097 0.0122 -0.0068 0.0046 0.0070 0.0343 -0.0081 0.0091 57 FE2 4f2+ 0.0040 -0.0011 -0.0144 0.0042 0.0087 0.0136 0.0133 0.0192 -0.0118 0.0096 58 FE2 4f3+ 0.0050 0.0015 -0.0039 0.0048 0.0095 0.0053 0.0058 0.0025 -0.0136 -0.0091 59 H1 1s 0.0169 0.0204 -0.1184 0.0492 -0.0328 0.0610 0.0301 0.0671 0.0233 0.0337 60 H1 1s 0.0303 0.0062 -0.0826 0.0422 -0.0058 0.0176 0.0238 0.0594 0.0145 -0.0248 61 H23 1s 0.0085 0.1419 0.0297 -0.1030 0.0021 -0.0794 0.0190 -0.0740 -0.0763 -0.0613 62 H23 1s 0.0340 0.1097 0.0402 -0.0335 0.0053 -0.0198 0.0059 -0.0499 0.0301 0.0331 63 O1 1s 0.2203 -0.1005 -0.6267 0.1160 -0.0341 0.0733 0.0099 -0.0202 0.0542 0.3371 64 O1 1s 0.0816 -0.0220 -0.1589 0.0126 0.0242 0.1030 0.0329 0.0361 0.0457 0.2882 65 O1 2px 0.0113 -0.0387 -0.1987 0.1352 -0.0861 -0.0263 -0.0051 0.0071 0.0128 0.1202 66 O1 2px -0.0436 -0.0163 0.1841 -0.0586 0.0140 -0.1368 -0.0417 -0.1339 -0.0770 -0.1003 67 O1 2px -0.0149 0.0206 0.2198 -0.0940 0.0023 -0.0526 -0.0050 -0.0333 -0.0013 -0.0163 68 O1 2pz -0.0416 0.0851 0.0528 0.0895 0.0185 0.1952 -0.1752 -0.3018 -0.0142 0.0457 69 O1 2pz 0.0203 -0.0755 -0.0473 -0.1808 0.0489 -0.1117 0.3851 0.5337 -0.0215 0.0891 70 O1 2pz 0.1647 0.0197 -0.0491 -0.0940 0.2291 0.1853 0.4774 0.5115 -0.2765 0.1443 71 O1 3d0 0.0483 -0.0565 -0.0325 -0.0808 0.0651 -0.0476 -0.0086 -0.0777 -0.0432 -0.0135 72 O1 3d1+ 0.0188 -0.0040 -0.0082 -0.0243 0.0880 0.0612 0.3274 0.2469 -0.1758 0.2449 73 O1 3d2+ -0.0057 0.0039 -0.0723 0.0580 -0.0491 0.0126 0.0177 0.0459 0.0039 0.0617 74 O23 1s 0.1101 0.5073 0.5048 0.0345 0.0372 -0.0533 -0.0045 0.0475 0.1486 -0.2957 75 O23 1s 0.0772 0.1157 0.1445 0.0960 -0.0181 -0.0578 0.0305 -0.0036 0.1740 -0.2443 76 O23 2px -0.0447 -0.1999 -0.3552 0.2384 -0.0456 0.2008 0.0376 0.0826 0.1046 -0.0475 77 O23 2px 0.0963 0.2399 0.4027 -0.3404 0.0781 -0.4687 -0.0397 -0.2146 -0.2101 0.1460 78 O23 2px 0.0457 0.2163 0.3350 -0.2602 0.1416 -0.1939 -0.0502 -0.1576 -0.0876 0.1616 79 O23 2py 0.0450 -0.0908 0.0424 0.0344 -0.0700 -0.1405 0.0203 -0.0439 -0.0383 0.1695 80 O23 2py -0.0414 0.1049 -0.1251 0.1146 -0.0475 0.0878 0.0117 -0.0144 0.0476 -0.2178 81 O23 2py -0.0193 0.1212 -0.0050 0.1219 -0.0279 0.0190 -0.0176 0.0156 0.0312 -0.1087 82 O23 2pz 0.1164 0.0839 -0.0742 0.2382 0.1840 0.0588 -0.3026 0.0533 -0.4180 -0.1126 83 O23 2pz -0.1158 -0.1111 0.0595 -0.2773 -0.3277 -0.2237 0.6535 -0.2274 0.6712 0.0133 84 O23 2pz 0.2982 0.0178 0.1657 -0.0806 -0.1773 0.0348 0.7218 -0.6359 0.1786 -0.1019 85 O23 3d2- -0.0272 0.0462 -0.0322 -0.0017 -0.0329 0.0921 0.0199 0.0151 0.0172 -0.1857 86 O23 3d1- -0.0570 0.0108 -0.0212 0.0746 0.2602 0.0305 -0.4764 0.2964 -0.0448 0.2345 87 O23 3d0 0.0118 -0.0511 0.1025 0.1613 -0.0488 0.0664 0.0382 0.0896 0.1403 0.0276 88 O23 3d1+ 0.0186 0.0013 -0.0090 -0.0909 -0.2064 0.1362 -0.3157 0.1431 -0.3125 0.1037 89 O23 3d2+ -0.0205 -0.0728 -0.0903 0.2478 -0.0987 0.2068 0.0270 0.1355 0.2175 -0.1144 90 N12 1s -0.0663 0.1023 -0.0367 -0.0242 -0.0156 -0.0409 0.0207 0.0606 0.0437 0.0343 91 N12 2px 0.1305 -0.1820 0.0483 0.0108 0.0750 0.1044 -0.0473 -0.1252 -0.0631 -0.0442 92 N12 2px 0.0234 0.0308 0.1230 -0.1072 0.0182 0.2357 0.0579 0.0588 0.0771 0.0732 93 N12 2py 0.2158 -0.3008 0.1279 0.0591 0.0345 0.2004 -0.0789 -0.1709 -0.1378 -0.1070 94 N12 2py 0.0989 -0.0454 0.0204 -0.1461 0.1296 0.2641 0.0761 0.0852 0.0657 0.1138 95 N12 2pz 0.2061 -0.2861 0.1153 0.0344 0.0650 0.1457 -0.0716 -0.1440 -0.0727 -0.0699 96 N12 2pz 0.0792 -0.0591 0.0631 -0.1116 0.0314 0.2349 0.1212 0.0703 0.1089 0.0935 97 N3 1s -0.0125 0.0284 -0.0408 -0.0402 -0.0304 -0.0105 -0.0037 -0.0218 0.0010 -0.0321 98 N3 2px -0.0099 0.0309 -0.0651 -0.0769 -0.0759 -0.0167 -0.0028 -0.0361 -0.0013 -0.0652 99 N3 2px -0.0263 0.0373 0.0062 -0.1055 0.0495 0.1612 0.0076 0.0953 0.1244 0.0961 100 N3 2pz 0.0593 -0.1170 0.1607 0.2164 0.1050 -0.0538 -0.0036 0.0841 -0.0320 0.1118 101 N3 2pz 0.0290 -0.0766 -0.0027 0.1581 -0.0648 -0.3715 0.0162 -0.1340 -0.1734 -0.1824 102 N45 1s 0.0651 0.1079 -0.0027 0.0461 -0.0105 0.0263 -0.0034 -0.0554 -0.0166 0.0505 103 N45 2px -0.0975 -0.1950 -0.0124 -0.1087 0.0097 -0.0633 0.0114 0.1065 0.0162 -0.1244 104 N45 2px -0.0581 -0.0095 0.0916 0.0395 -0.0043 -0.0928 -0.0122 0.0430 0.0527 0.0023 105 N45 2py -0.2115 -0.3252 0.0086 -0.1245 0.0545 -0.0818 0.0287 0.1831 0.0793 -0.1964 106 N45 2py -0.0870 -0.0931 -0.0543 -0.0914 -0.0321 -0.0096 -0.0059 -0.0019 0.0612 -0.0436 107 N45 2pz 0.2085 0.2838 0.0058 0.1302 -0.0268 0.0672 -0.0246 -0.1376 -0.0086 0.1692 108 N45 2pz 0.0468 0.0573 -0.0355 -0.0633 -0.0925 0.0236 0.1727 -0.0273 -0.0014 0.0324 109 N6 1s 0.0393 0.0433 -0.0322 0.0105 0.0409 0.0042 0.0038 0.0211 -0.0247 -0.0596 110 N6 2px 0.1361 0.1480 -0.1154 0.0416 0.1653 0.0117 0.0075 0.0862 -0.0806 -0.2617 111 N6 2px 0.0763 0.0506 0.0023 0.0116 0.0311 0.0208 0.0084 -0.0339 0.0349 -0.0161 112 N6 2pz 0.1308 0.1125 -0.0816 0.0230 0.1046 0.0045 0.0007 0.0749 -0.0516 -0.1816 113 N6 2pz 0.0433 0.0281 -0.0152 0.0231 0.0153 -0.0489 0.0724 0.0195 0.0440 -0.0266 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0038 0.0033 0.0031 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0010 0.0068 -0.1274 0.0618 -0.0047 -0.0083 0.0018 0.0126 -0.0122 0.0683 2 FE1 1s 0.0079 0.0232 -0.4884 0.2116 -0.0183 -0.0402 0.0070 0.0519 -0.0504 0.2670 3 FE1 1s -0.0202 -0.0031 0.2967 -0.0211 0.0121 0.0654 -0.0044 -0.0427 0.0440 -0.1520 4 FE1 1s 0.0808 -0.1654 1.2671 -1.0827 0.0189 -0.7315 -0.1025 0.3294 -0.2274 -0.4313 5 FE1 1s 0.3168 -0.1262 -0.8193 1.1607 0.0035 1.3936 0.2740 0.8704 -0.0417 0.9985 6 FE1 1s 0.0338 -0.0242 -0.0060 -0.0462 0.0020 0.0321 0.0125 0.0232 0.0186 0.0850 7 FE1 2px 0.0302 0.0154 0.0021 0.0020 -0.0062 -0.0001 -0.0096 0.0059 0.0270 -0.0124 8 FE1 2px 0.3027 0.1523 0.0213 0.0196 -0.0552 -0.0016 -0.1036 0.0660 0.2954 -0.1373 9 FE1 2px -0.3316 -0.1767 -0.0234 -0.0272 0.0779 -0.0004 0.1195 -0.0790 -0.3615 0.1701 10 FE1 2px -0.1737 0.5999 0.1007 -0.0180 0.1840 -0.0770 -0.1235 0.1339 0.3749 -0.0860 11 FE1 2px 0.1490 -0.1511 -0.0363 0.0349 -0.0475 0.0547 -0.0389 -0.0474 -0.0081 -0.0699 12 FE1 2pz 0.0065 -0.0076 0.0092 0.0445 0.0000 -0.0178 0.0009 0.0004 -0.0045 -0.0253 13 FE1 2pz 0.0666 -0.0758 0.0800 0.4685 0.0002 -0.1857 0.0096 0.0072 -0.0469 -0.2616 14 FE1 2pz -0.0595 0.0806 -0.1251 -0.5505 0.0004 0.2365 -0.0107 -0.0075 0.0655 0.3425 15 FE1 2pz -0.0638 -0.0450 0.2451 -0.4785 0.0045 -0.4221 0.0105 0.0162 -0.0976 -0.4495 16 FE1 2pz -0.0949 0.0505 0.1721 0.1064 -0.0057 -0.2900 -0.0364 -0.2624 0.0123 -0.2575 17 FE1 3d0 -0.0179 -0.0102 0.0660 -0.0054 -0.0009 0.0791 0.0036 -0.0432 0.0166 0.0007 18 FE1 3d0 0.0640 0.0208 -0.1493 0.0078 0.0075 -0.1971 -0.0080 0.1075 -0.0273 0.0255 19 FE1 3d0 -0.1541 0.1720 -0.0343 0.1904 0.0104 0.2419 -0.0740 -0.2559 0.1754 0.2166 20 FE1 3d1+ -0.0023 0.0854 0.0074 0.0002 0.0312 -0.0112 0.0100 -0.0104 -0.0748 0.0663 21 FE1 3d1+ -0.0937 -0.1262 0.0136 -0.0343 -0.1457 0.0137 -0.0099 0.0189 0.1600 -0.1576 22 FE1 3d1+ -0.0217 -0.2867 -0.0079 -0.0687 0.0631 0.0213 0.0037 -0.1075 -0.3667 0.0752 23 FE1 3d2+ 0.0510 0.0162 -0.0095 -0.0014 0.0104 -0.0035 0.0593 -0.0279 -0.1405 0.1042 24 FE1 3d2+ -0.0510 -0.0694 0.0022 0.0259 0.0159 0.0150 -0.1466 0.0661 0.3401 -0.2480 25 FE1 3d2+ 0.1292 -0.0793 0.0182 -0.1099 0.0481 0.0080 0.0826 -0.0682 -0.2861 0.1033 26 FE1 4f0 0.0249 -0.0095 -0.0032 -0.0869 0.0083 0.0185 -0.0085 -0.0177 0.1130 0.6638 27 FE1 4f1+ -0.0510 -0.0391 0.0005 0.0162 -0.0571 0.0109 0.0086 0.0021 0.0392 -0.1018 28 FE1 4f2+ 0.0298 0.0155 0.0000 0.0048 0.0374 0.0027 -0.0197 0.0083 0.0478 -0.0474 29 FE1 4f3+ 0.0073 -0.0081 0.0170 0.0022 -0.0002 -0.0366 -0.0030 0.0173 -0.0018 0.0697 30 FE2 1s -0.0031 0.0154 -0.0953 -0.0189 -0.0031 -0.0882 0.0109 -0.0936 0.0286 -0.0204 31 FE2 1s -0.0141 0.0606 -0.3715 -0.0746 -0.0129 -0.3427 0.0419 -0.3607 0.1075 -0.0965 32 FE2 1s 0.0171 -0.0420 0.2437 0.0438 0.0117 0.2105 -0.0241 0.1843 -0.0378 0.1323 33 FE2 1s 0.0599 -0.1874 0.9764 0.2459 -0.0022 0.2009 -0.1323 1.4262 -0.6764 -0.4295 34 FE2 1s -0.3724 0.2715 -0.2302 -0.8345 -0.0193 -1.2306 -0.1574 -1.5952 0.3798 -0.8138 35 FE2 1s -0.0307 0.0204 0.0181 -0.0107 -0.0020 -0.0100 -0.0243 0.0119 -0.0320 -0.0815 36 FE2 2px 0.0141 0.0222 0.0050 -0.0018 0.0052 0.0044 0.0330 -0.0009 -0.0051 -0.0083 37 FE2 2px 0.1410 0.2193 0.0495 -0.0172 0.0664 0.0447 0.3512 -0.0110 -0.0564 -0.0889 38 FE2 2px -0.1646 -0.2468 -0.0556 0.0204 -0.0652 -0.0540 -0.4195 0.0151 0.0690 0.1146 39 FE2 2px 0.2737 0.0277 -0.0140 0.0169 0.0285 0.0869 -0.3922 -0.2499 -0.4273 -0.0952 40 FE2 2px 0.0188 0.0349 0.0005 0.0154 0.1033 -0.0074 0.3503 0.0872 0.1418 -0.0450 41 FE2 2pz 0.0022 0.0015 -0.0138 -0.0147 0.0004 0.0314 -0.0063 0.0383 -0.0109 -0.0068 42 FE2 2pz 0.0226 0.0116 -0.1285 -0.1476 0.0034 0.3374 -0.0674 0.4192 -0.1174 -0.0741 43 FE2 2pz -0.0146 -0.0192 0.1657 0.1808 -0.0026 -0.3990 0.0787 -0.4983 0.1450 0.1089 44 FE2 2pz -0.0642 -0.0124 -0.0267 -0.1294 -0.0112 -0.3082 0.0509 -0.2829 0.0152 -0.5322 45 FE2 2pz -0.0972 0.0689 -0.0560 -0.3227 -0.0022 -0.1307 -0.0729 -0.0597 -0.0378 -0.2350 46 FE2 3d0 0.0681 -0.0391 0.0674 -0.0229 0.0145 0.0907 0.0013 -0.0459 0.0812 0.0298 47 FE2 3d0 -0.1588 0.0852 -0.1360 0.0698 -0.0348 -0.2309 -0.0136 0.1400 -0.2091 -0.1026 48 FE2 3d0 0.0803 -0.0822 -0.0148 -0.0971 0.0253 0.1361 0.1807 -0.1987 0.1369 -0.1598 49 FE2 3d1+ -0.0972 0.0598 -0.0056 0.0019 -0.0693 0.0023 -0.0455 -0.0531 -0.0677 -0.0594 50 FE2 3d1+ 0.2337 -0.0997 -0.0066 0.0082 0.2488 -0.0258 0.1960 0.1559 0.1755 0.1460 51 FE2 3d1+ 0.2620 0.0117 0.0350 -0.0412 -0.0743 0.1264 0.0207 -0.1773 -0.3379 -0.1503 52 FE2 3d2+ 0.0620 -0.0102 0.0061 -0.0042 -0.0372 -0.0222 -0.0943 0.0442 0.0923 0.1009 53 FE2 3d2+ -0.1184 0.0363 -0.0087 0.0103 0.1397 0.0622 0.2875 -0.0995 -0.2093 -0.2518 54 FE2 3d2+ 0.0306 0.0408 -0.0413 0.0387 0.0475 -0.1084 -0.0688 0.1212 0.2553 0.1733 55 FE2 4f0 0.0015 0.0000 0.0013 -0.0102 -0.0093 0.0270 0.0138 0.0086 0.0215 0.0264 56 FE2 4f1+ -0.0443 -0.0324 -0.0023 -0.0048 -0.0382 0.0142 -0.0035 -0.0113 0.0123 -0.0103 57 FE2 4f2+ -0.0209 -0.0340 -0.0018 0.0050 -0.0279 -0.0259 -0.0378 -0.0132 0.0373 0.0520 58 FE2 4f3+ 0.0050 -0.0034 0.0196 0.0233 0.0073 -0.0568 -0.0193 -0.0005 -0.0176 0.0008 59 H1 1s -0.1736 -0.1503 0.1230 -0.0328 -0.0219 0.1379 0.0053 -0.0491 0.0583 -0.0284 60 H1 1s -0.0960 -0.0932 -0.1141 -0.0469 -0.0467 -0.0038 0.0203 -0.0294 0.0249 0.0023 61 H23 1s 0.1835 0.0967 0.2519 -0.0348 0.0364 0.2362 -0.0097 -0.0678 0.0620 0.1011 62 H23 1s 0.0929 0.1285 -0.2188 -0.0608 0.0481 -0.0143 -0.0096 -0.0209 0.0127 0.1539 63 O1 1s 0.1745 0.3153 -0.2284 -0.1006 -0.4126 -0.2212 0.0248 0.1570 -0.0857 0.2346 64 O1 1s 0.0435 0.1681 -0.1749 -0.0392 -0.5262 -0.3186 0.0445 0.1616 -0.1103 0.3783 65 O1 2px -0.1260 -0.0720 0.0150 -0.0260 -0.1089 0.0372 0.0233 -0.0169 0.0366 0.0360 66 O1 2px 0.3682 0.2610 -0.0834 0.0584 0.3156 -0.1134 -0.0104 0.1021 -0.0964 -0.1041 67 O1 2px -0.0319 0.0895 0.2917 0.1377 -0.0269 -0.1067 -0.1517 0.0177 -0.1042 0.0306 68 O1 2pz -0.0193 -0.0364 0.0103 -0.0121 -0.0140 -0.0170 -0.0139 -0.0014 0.0361 -0.0478 69 O1 2pz 0.0676 0.0056 -0.0337 0.0474 0.0399 0.0652 0.0881 0.0104 -0.1596 0.0875 70 O1 2pz -0.0753 0.0889 -0.0168 -0.0217 0.0152 -0.2468 -0.1006 -0.1896 0.2407 -0.0207 71 O1 3d0 0.1519 0.0665 0.1178 0.1919 0.5686 -0.4484 -0.1870 0.1501 -0.1841 0.2218 72 O1 3d1+ 0.1361 -0.1210 -0.0593 0.0660 0.0374 0.0173 -0.0011 0.0212 -0.0705 -0.0922 73 O1 3d2+ -0.3685 -0.3633 0.3402 0.0790 0.3204 0.0784 -0.0559 -0.0780 0.0851 0.0380 74 O23 1s -0.1082 -0.2628 -0.6338 -0.1196 0.3803 -0.3581 -0.0683 0.2465 -0.1151 0.0757 75 O23 1s 0.0206 -0.1274 -0.4844 0.0225 0.4996 -0.4932 -0.0950 0.2204 -0.0800 0.1179 76 O23 2px 0.0281 -0.0152 0.0010 -0.0112 -0.1615 -0.0387 0.0155 0.0384 -0.0293 0.0194 77 O23 2px -0.0191 -0.0063 0.0500 0.0243 0.3468 0.1051 -0.0083 -0.1013 0.0983 0.0319 78 O23 2px -0.1668 0.0604 -0.2761 -0.1625 -0.1332 -0.0088 -0.1833 0.0132 -0.1106 0.3977 79 O23 2py -0.1593 -0.0738 0.0009 0.0136 -0.0377 -0.0532 0.0220 0.0253 -0.0114 -0.1509 80 O23 2py 0.4571 0.2587 0.1076 0.0233 0.1872 0.1760 -0.0186 -0.0992 0.0929 0.4351 81 O23 2py 0.0597 0.1459 -0.4611 -0.1989 0.0280 0.1942 -0.0769 -0.0722 0.0216 0.0110 82 O23 2pz -0.0616 0.0759 0.0203 -0.0228 0.0084 -0.0411 0.0277 -0.0522 -0.0659 -0.1097 83 O23 2pz 0.0355 -0.0475 -0.0489 0.1146 -0.0322 0.0943 -0.1284 0.1813 0.1804 0.1982 84 O23 2pz -0.1427 0.0871 0.0946 -0.3233 -0.0283 -0.3845 -0.1701 -0.5861 -0.0505 -0.1672 85 O23 3d2- 0.5232 0.2818 0.6777 0.1694 0.0139 0.2155 0.0032 -0.1951 0.1553 -0.1800 86 O23 3d1- 0.1019 -0.0825 0.0589 -0.0802 0.0861 0.0893 0.2628 -0.3141 -0.4946 0.2212 87 O23 3d0 -0.0698 -0.1677 0.3172 0.3369 -0.5780 -0.7198 0.1685 0.2519 -0.1427 -0.1825 88 O23 3d1+ 0.0628 -0.0842 -0.0536 0.0349 -0.0651 -0.1558 -0.4163 0.3419 0.8739 0.0811 89 O23 3d2+ 0.1303 0.0456 -0.3536 -0.0988 0.5958 0.0619 -0.1045 -0.0515 0.0950 -0.6520 90 N12 1s -0.0461 0.0781 0.0652 -0.1792 0.0089 -0.0678 -0.0083 0.0189 -0.0042 -0.0113 91 N12 2px 0.0776 -0.1329 -0.0935 0.2555 -0.0227 0.1075 0.0146 -0.0260 0.0322 -0.0214 92 N12 2px -0.2214 0.2586 0.2733 -0.5370 -0.0228 -0.2465 -0.0519 0.0702 0.1186 -0.1607 93 N12 2py 0.1353 -0.2140 -0.1614 0.4356 -0.0372 0.1779 0.0390 -0.0562 -0.0110 0.0186 94 N12 2py -0.2629 0.3341 0.4705 -0.9898 0.1168 -0.4157 -0.0799 0.0400 -0.1194 -0.1326 95 N12 2pz 0.1143 -0.1912 -0.1424 0.3806 -0.0329 0.1313 0.0250 -0.0330 0.0077 -0.0064 96 N12 2pz -0.1636 0.2833 0.3168 -0.9360 0.0271 -0.4925 -0.0497 0.1873 0.0245 -0.2343 97 N3 1s 0.0845 -0.1205 -0.0039 -0.0676 -0.0066 -0.0158 0.0023 0.0033 -0.0062 -0.0073 98 N3 2px 0.1741 -0.2196 -0.0092 -0.1114 -0.0167 -0.0366 0.0098 0.0107 -0.0177 -0.0054 99 N3 2px -0.2412 0.3598 -0.0693 0.2514 0.0472 0.0754 -0.0061 0.0074 -0.0141 0.0842 100 N3 2pz -0.3071 0.4280 0.0200 0.2179 0.0405 0.0510 -0.0213 -0.0111 0.0164 0.0051 101 N3 2pz 0.5507 -0.7677 0.0261 -0.5695 -0.0484 -0.1908 0.0580 0.0206 -0.1974 -0.1216 102 N45 1s 0.0134 -0.0066 0.0249 0.0066 -0.0332 0.0806 -0.1426 0.1199 -0.1142 -0.0121 103 N45 2px -0.0240 0.0162 -0.0362 -0.0094 0.0344 -0.1010 0.2095 -0.1669 0.1472 -0.0043 104 N45 2px 0.0466 -0.0518 0.1300 0.0112 -0.1641 0.3144 -0.4053 0.2712 -0.4434 -0.0911 105 N45 2py -0.0218 0.0166 -0.0603 -0.0177 0.0553 -0.1841 0.3285 -0.2822 0.2880 0.0410 106 N45 2py 0.0258 -0.0252 0.1770 0.0596 -0.1102 0.3899 -0.7220 0.6168 -0.4386 0.0530 107 N45 2pz 0.0384 -0.0204 0.0568 0.0110 -0.0411 0.1734 -0.2653 0.2462 -0.2077 -0.0144 108 N45 2pz -0.0318 -0.0070 -0.1102 -0.0616 0.1846 -0.3822 0.6895 -0.6571 0.6795 -0.0058 109 N6 1s -0.0187 0.0052 0.0095 0.0048 0.0318 0.0252 0.1127 0.1179 0.0158 0.0002 110 N6 2px -0.0527 0.0223 0.0268 0.0133 0.0621 0.0589 0.3126 0.3273 0.0476 0.0072 111 N6 2px 0.0033 0.0163 -0.1055 -0.0295 -0.1921 -0.2003 -0.7514 -0.6927 -0.0997 -0.0113 112 N6 2pz -0.0429 0.0153 0.0224 0.0096 0.0443 0.0595 0.2173 0.2386 0.0285 -0.0007 113 N6 2pz 0.0760 -0.0203 -0.0332 -0.0526 -0.1624 -0.0860 -0.4511 -0.6295 -0.1227 -0.0796 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0023 0.0023 0.0022 0.0022 0.0022 0.0020 0.0020 0.0019 1 FE1 1s -0.0900 0.0473 -0.0208 -0.0719 0.0540 0.1622 -0.1753 0.0098 -0.4303 -0.1231 2 FE1 1s -0.3596 0.2064 -0.0973 -0.3033 0.2312 0.6944 -0.7377 0.0448 -1.8827 -0.5543 3 FE1 1s 0.2403 -0.2077 0.1260 0.2586 -0.2065 -0.6168 0.5915 -0.0505 1.7613 0.5799 4 FE1 1s 0.1807 0.3045 -0.3574 0.0154 0.0457 0.1721 0.4032 0.0426 -0.5140 -0.3709 5 FE1 1s -0.7732 0.5722 -0.7287 -0.2245 0.4672 0.8844 -0.3135 -0.2759 1.8997 -0.3878 6 FE1 1s -0.0650 0.0624 -0.0526 -0.0114 0.0193 0.0734 0.0121 -0.0213 0.1239 -0.0249 7 FE1 2px -0.0097 0.0405 0.0401 0.0039 -0.0473 0.0094 -0.0032 -0.0079 0.0009 0.0044 8 FE1 2px -0.1046 0.4584 0.4568 0.0475 -0.5712 0.1189 -0.0394 -0.0988 0.0098 0.0515 9 FE1 2px 0.1361 -0.5648 -0.5609 -0.0511 0.7437 -0.1500 0.0516 0.1304 -0.0141 -0.0749 10 FE1 2px -0.0868 0.0905 0.0987 -0.0511 -0.6518 0.1144 -0.0533 0.2080 0.0271 0.1357 11 FE1 2px -0.0874 0.0286 0.0147 -0.0020 -0.0431 -0.0087 -0.0127 0.0695 0.0106 -0.0086 12 FE1 2pz 0.0225 -0.0090 0.0095 0.0012 -0.0086 -0.0028 0.0553 0.0067 -0.0362 0.0082 13 FE1 2pz 0.2379 -0.1097 0.1131 0.0218 -0.1083 -0.0473 0.6721 0.0818 -0.4404 0.0929 14 FE1 2pz -0.2979 0.1447 -0.1578 -0.0201 0.1407 0.0518 -0.8799 -0.1126 0.6382 -0.1459 15 FE1 2pz 0.2437 -0.3779 0.5059 -0.0744 -0.1573 -0.1235 0.5689 0.1973 -1.5882 0.4185 16 FE1 2pz 0.2233 -0.1653 0.1592 0.0535 -0.1005 -0.2676 -0.0763 0.0741 -0.4131 0.1010 17 FE1 3d0 0.0119 -0.0025 0.0078 0.0097 -0.0139 -0.0211 0.0449 0.0085 -0.0541 0.0212 18 FE1 3d0 -0.0247 0.0340 -0.0653 -0.0297 0.0597 0.1051 -0.1084 -0.0311 0.2123 -0.0784 19 FE1 3d0 -0.0544 0.1245 -0.0392 0.0062 -0.0782 -0.0397 -0.0633 -0.0375 0.3910 -0.1133 20 FE1 3d1+ 0.0702 -0.0388 -0.0346 -0.0044 0.0405 -0.0056 0.0106 0.0142 -0.0078 0.0124 21 FE1 3d1+ -0.1539 0.1821 0.1679 0.0155 -0.1301 0.0147 -0.0181 -0.0996 0.0007 -0.0376 22 FE1 3d1+ 0.1161 0.0731 0.1074 0.0547 0.1252 0.0194 0.0767 -0.0566 -0.1201 -0.0157 23 FE1 3d2+ 0.1158 0.0729 0.0696 0.0139 -0.0414 0.0158 -0.0053 0.0021 -0.0055 0.0063 24 FE1 3d2+ -0.2867 -0.2357 -0.2256 -0.0385 0.1236 -0.0430 0.0080 0.0306 0.0316 -0.0111 25 FE1 3d2+ 0.1565 0.0741 0.0468 -0.0084 -0.0103 -0.0137 0.0203 0.1023 -0.0811 -0.0030 26 FE1 4f0 -0.4882 -0.1038 0.1602 0.1270 -0.0436 -0.2488 0.3675 0.0547 -0.0863 -0.0272 27 FE1 4f1+ -0.0099 0.4299 0.4203 0.1250 0.7095 -0.1226 0.0345 0.2204 0.0333 0.0266 28 FE1 4f2+ -0.0634 -0.1846 -0.1860 -0.0456 0.0736 -0.0426 0.0134 0.1916 0.0053 0.2304 29 FE1 4f3+ -0.0751 0.0201 0.0063 -0.0550 0.0343 0.1346 -0.1155 -0.0121 -0.0868 0.9255 30 FE2 1s 0.0280 -0.0766 0.0659 0.1077 -0.0309 -0.2283 -0.1551 -0.0581 -0.0114 0.0442 31 FE2 1s 0.1229 -0.3142 0.2722 0.4430 -0.1329 -0.9739 -0.6554 -0.2514 -0.0490 0.1958 32 FE2 1s -0.1261 0.2319 -0.2085 -0.3269 0.1221 0.8453 0.5314 0.2248 0.0403 -0.1926 33 FE2 1s 0.0461 0.2080 -0.1775 -0.2448 -0.0230 0.0668 0.4558 -0.0195 -0.0607 0.2443 34 FE2 1s 0.7951 -0.7022 0.8397 0.2603 -0.4640 -1.0315 -0.1016 0.2817 -1.7469 0.3009 35 FE2 1s 0.0557 -0.0678 0.0661 0.0098 -0.0217 -0.0547 0.0575 0.0185 -0.1591 0.0398 36 FE2 2px -0.0107 0.0121 0.0054 -0.0142 0.0133 -0.0148 0.0085 -0.0702 -0.0085 0.0036 37 FE2 2px -0.1192 0.1353 0.0458 -0.1382 0.1604 -0.1558 0.1032 -0.8593 -0.0980 0.0422 38 FE2 2px 0.1529 -0.1696 -0.0665 0.1545 -0.2075 0.1803 -0.1321 1.1145 0.1229 -0.0504 39 FE2 2px -0.1749 -0.0051 0.0289 0.0526 0.3426 -0.0246 0.1163 -0.9018 -0.0721 -0.0077 40 FE2 2px -0.0394 -0.0295 -0.0176 0.0083 0.0558 -0.0045 0.0045 0.0228 0.0049 -0.0047 41 FE2 2pz 0.0087 -0.0229 0.0208 0.0156 -0.0038 -0.0278 -0.0412 -0.0011 -0.0227 -0.0020 42 FE2 2pz 0.0966 -0.2409 0.2162 0.1801 -0.0533 -0.3583 -0.4899 0.0021 -0.2830 -0.0209 43 FE2 2pz -0.1257 0.2946 -0.2705 -0.2012 0.0736 0.4592 0.6257 -0.0182 0.3941 0.0281 44 FE2 2pz 0.4382 -0.2871 0.3175 -0.1145 -0.1569 -0.3807 -0.1967 0.2201 -1.0170 0.1616 45 FE2 2pz 0.1651 -0.2013 0.2544 0.0336 -0.1150 -0.1988 0.1767 0.0658 -0.5311 0.1213 46 FE2 3d0 0.0868 -0.0014 -0.0133 -0.0094 0.0166 0.0499 -0.0096 -0.0060 0.0263 -0.0092 47 FE2 3d0 -0.1745 -0.0055 0.0462 0.0193 -0.0589 -0.1505 0.0802 0.0280 -0.1387 0.0637 48 FE2 3d0 0.2186 -0.1211 0.1017 -0.1258 0.0153 0.0839 0.0545 0.0848 -0.2193 -0.0601 49 FE2 3d1+ -0.0892 0.0288 0.0149 -0.0257 0.0197 -0.0393 0.0170 -0.0959 -0.0139 0.0076 50 FE2 3d1+ 0.2085 -0.1124 -0.0588 0.0891 -0.0317 0.1068 -0.0488 0.2960 0.0455 -0.0229 51 FE2 3d1+ -0.1832 -0.0347 0.0326 0.1061 0.1045 0.0532 0.0340 0.0403 -0.0409 -0.0419 52 FE2 3d2+ 0.1484 0.0202 -0.0076 -0.0346 0.0366 -0.0096 0.0064 -0.1074 -0.0115 0.0087 53 FE2 3d2+ -0.3630 -0.0803 0.0026 0.1018 -0.0814 0.0417 -0.0195 0.3221 0.0347 -0.0284 54 FE2 3d2+ 0.2324 0.0462 0.0203 -0.0003 0.0669 -0.0085 -0.0329 -0.1548 0.0268 -0.0030 55 FE2 4f0 -0.0016 0.5450 -0.5895 0.2332 -0.0761 -0.2642 -0.0109 0.0138 -0.0972 0.0013 56 FE2 4f1+ -0.0196 0.2319 -0.1296 -0.4040 -0.1372 -0.4596 -0.0186 0.2352 -0.1540 0.0790 57 FE2 4f2+ 0.0658 0.0949 -0.0658 -0.1946 -0.0188 -0.0934 0.0380 -0.0102 0.0598 -0.0187 58 FE2 4f3+ -0.0234 0.0577 -0.1961 0.7176 0.0190 0.1898 0.0292 -0.0616 -0.1063 0.0571 59 H1 1s -0.0445 0.0053 0.0329 0.0165 -0.0349 0.0042 -0.0196 -0.0641 -0.0187 0.0110 60 H1 1s -0.0826 0.0419 0.0915 -0.0413 0.0926 -0.0574 0.1033 0.0298 -0.0785 0.0312 61 H23 1s 0.0998 -0.0466 -0.0047 0.0229 0.0461 -0.0130 -0.0456 0.0518 -0.0308 0.0139 62 H23 1s -0.0609 -0.1615 0.0742 0.0681 -0.0955 0.1239 0.1215 -0.0286 -0.0201 0.0773 63 O1 1s 0.0217 0.1974 0.2656 0.0167 -0.0966 -0.0493 -0.2403 -0.2672 -0.0499 0.0282 64 O1 1s 0.0671 0.2484 0.3671 0.0312 -0.0991 -0.0413 -0.2308 -0.3027 -0.0642 0.0845 65 O1 2px -0.0429 0.0384 0.0920 0.0135 -0.0258 -0.0355 -0.0889 -0.1084 -0.0581 0.0173 66 O1 2px 0.1317 -0.1642 -0.3115 -0.0225 0.0478 0.0791 0.1117 0.3160 0.1705 -0.0957 67 O1 2px 0.1230 -0.0234 -0.1243 -0.0118 -0.0066 0.0342 -0.0302 0.0475 0.1175 -0.0119 68 O1 2pz 0.0369 -0.0721 -0.0084 0.0149 -0.0261 -0.1098 0.0343 -0.0041 -0.0644 0.0177 69 O1 2pz -0.0705 0.1502 0.0826 0.0055 0.0634 0.1984 -0.0696 -0.0199 0.1089 -0.0151 70 O1 2pz 0.0989 -0.0972 0.0036 0.0566 0.0923 -0.2083 -0.0384 -0.2676 -0.0084 0.0078 71 O1 3d0 0.1449 0.1177 0.0687 -0.0453 0.0399 -0.0824 -0.1352 -0.0009 0.0543 -0.0498 72 O1 3d1+ 0.1112 -0.3004 -0.1405 0.0636 0.2055 -0.3843 0.1268 -0.2503 -0.0158 0.0643 73 O1 3d2+ -0.0466 0.0709 0.1388 0.0350 -0.1092 -0.0383 -0.1963 -0.2264 -0.0911 -0.0095 74 O23 1s -0.4902 -0.3234 -0.0599 0.1430 0.1108 -0.0627 -0.5105 0.1753 0.0091 0.0330 75 O23 1s -0.7152 -0.4598 -0.0390 0.2306 0.1048 -0.0039 -0.4993 0.1836 0.0149 0.1920 76 O23 2px 0.1177 0.1045 0.0285 -0.0380 -0.0650 0.0364 0.1030 -0.1352 0.0385 0.0109 77 O23 2px -0.2489 -0.2989 -0.0606 0.1124 0.1638 -0.0377 -0.1535 0.3354 -0.1025 0.0410 78 O23 2px 0.3586 -0.0273 0.0724 0.0052 0.0593 -0.0196 0.0090 -0.0075 -0.0977 0.0041 79 O23 2py -0.0087 0.0967 -0.0261 -0.0671 -0.0132 0.0134 0.1827 -0.0029 0.0507 -0.0254 80 O23 2py -0.0111 -0.3652 0.0489 0.2122 0.0135 0.0701 -0.2861 0.0674 -0.1150 0.1799 81 O23 2py -0.2174 -0.2060 0.0468 0.0496 -0.0115 0.0199 0.0462 0.0191 -0.1322 0.0313 82 O23 2pz 0.0532 -0.0685 0.1184 0.1427 -0.0425 -0.1529 0.0716 0.0335 -0.1345 0.0005 83 O23 2pz -0.1005 0.0832 -0.2224 -0.3368 0.0230 0.2100 -0.1470 -0.0374 0.2523 0.1147 84 O23 2pz 0.1344 -0.0320 0.2270 0.1955 -0.3303 -0.2717 -0.0590 0.2905 -0.2108 0.0004 85 O23 3d2- -0.3600 -0.1893 -0.0607 0.0440 0.1540 -0.1604 -0.3337 0.1931 -0.1489 -0.0830 86 O23 3d1- -0.2363 0.0999 -0.2573 -0.3474 0.2381 0.3955 -0.1033 -0.0822 -0.0494 -0.0579 87 O23 3d0 -0.4947 -0.1095 -0.0468 -0.0011 -0.0390 -0.0750 -0.2687 -0.0105 0.1468 -0.1108 88 O23 3d1+ -0.0186 -0.1001 -0.3212 -0.2375 0.4164 0.2009 -0.0137 -0.2752 -0.0755 -0.0798 89 O23 3d2+ -0.6604 0.0614 -0.0225 -0.0495 -0.0320 0.0065 0.2043 0.0078 0.1035 -0.0190 90 N12 1s 0.0039 -0.0130 -0.0246 -0.0033 0.0236 -0.0060 -0.0026 0.0065 0.0146 -0.0095 91 N12 2px -0.0166 0.0373 0.0480 0.0063 -0.0661 0.0117 0.0143 -0.0070 -0.0627 0.0071 92 N12 2px -0.0204 -0.0483 -0.0110 -0.0175 -0.0181 0.0028 0.0923 0.0518 -0.1740 -0.0181 93 N12 2py 0.0319 0.0605 0.0789 0.0122 -0.0865 0.0183 0.0277 -0.0092 -0.1133 0.0075 94 N12 2py 0.1475 0.0064 0.0632 -0.0268 -0.0696 0.0173 0.2025 0.0555 -0.3889 -0.0183 95 N12 2pz 0.0034 0.0450 0.0724 -0.0012 -0.0657 0.0280 0.0415 -0.0050 -0.1253 0.0107 96 N12 2pz 0.0571 -0.0578 0.0269 -0.0096 -0.0151 0.0340 0.1354 0.0499 -0.3444 0.0174 97 N3 1s -0.0039 0.0204 0.0121 0.0035 -0.0136 0.0027 -0.0068 -0.0087 0.0161 -0.0026 98 N3 2px -0.0001 0.0313 0.0251 -0.0013 -0.0380 0.0123 -0.0047 -0.0096 0.0190 0.0051 99 N3 2px -0.0103 -0.0025 -0.0135 0.0007 -0.0396 0.0242 -0.0680 0.0010 0.1246 0.0171 100 N3 2pz 0.0242 -0.1031 -0.0794 -0.0133 0.0972 -0.0148 0.0457 0.0372 -0.1053 -0.0114 101 N3 2pz 0.0397 0.0099 0.0263 0.0112 0.0568 0.0041 0.0717 -0.0060 -0.1637 -0.0194 102 N45 1s -0.0301 0.0064 -0.0017 -0.0042 -0.0011 0.0077 0.0167 0.0116 0.0001 -0.0010 103 N45 2px 0.0200 0.0066 0.0016 -0.0049 0.0150 -0.0200 -0.0133 -0.0813 0.0009 0.0064 104 N45 2px -0.2106 0.0332 -0.0575 -0.0321 0.0418 0.0592 0.1379 -0.0122 0.0807 -0.0105 105 N45 2py 0.1054 0.0082 -0.0017 -0.0107 0.0225 -0.0214 -0.0287 -0.0928 0.0092 0.0096 106 N45 2py -0.0873 0.1251 -0.0550 -0.0831 0.0597 0.1044 0.2145 -0.2597 0.1696 -0.0016 107 N45 2pz -0.0413 -0.0099 -0.0026 0.0058 -0.0128 0.0260 0.0042 0.0752 -0.0155 -0.0090 108 N45 2pz 0.3085 -0.1268 0.0625 0.0132 -0.0538 -0.0288 -0.1901 0.1936 -0.1119 -0.0598 109 N6 1s -0.0003 0.0038 -0.0011 -0.0081 -0.0007 0.0007 0.0097 -0.0105 -0.0020 0.0024 110 N6 2px 0.0002 0.0184 0.0089 -0.0265 0.0192 -0.0092 0.0355 -0.1017 -0.0210 0.0063 111 N6 2px 0.0259 -0.0283 0.0490 0.0202 0.0299 -0.0863 -0.1015 -0.1762 -0.1061 0.0069 112 N6 2pz -0.0018 0.0163 0.0067 -0.0240 0.0088 -0.0114 0.0156 -0.0610 -0.0200 0.0060 113 N6 2pz 0.0154 -0.0315 0.0497 -0.0017 0.0408 -0.0469 -0.0504 -0.1046 -0.0979 -0.0304 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0461 -0.0600 -0.1290 0.0002 0.0062 0.0403 -0.0120 -0.0252 0.1375 -0.0159 2 FE1 1s 0.2048 -0.2683 -0.5798 -0.0034 0.0392 0.2250 -0.0487 -0.1369 0.7530 -0.0805 3 FE1 1s -0.2010 0.2686 0.5870 0.0225 -0.0910 -0.3811 -0.0387 0.1980 -1.1101 0.0720 4 FE1 1s 0.0918 -0.1968 -0.6023 -0.1277 0.2094 0.9174 0.9724 -0.0617 1.8221 -0.1867 5 FE1 1s -0.0364 0.2742 -2.0198 0.3213 1.3234 1.7442 1.2588 -1.1107 2.5644 0.2867 6 FE1 1s 0.0137 0.0160 -0.1666 0.0125 -0.0413 -0.0253 0.0264 -0.0050 0.0269 -0.0755 7 FE1 2px 0.0211 0.0027 0.0006 0.0015 -0.0087 0.0070 0.0005 -0.0064 -0.0014 0.0023 8 FE1 2px 0.2536 0.0300 0.0071 0.0106 -0.1128 0.1241 0.0196 -0.1151 -0.0056 0.1029 9 FE1 2px -0.3575 -0.0439 -0.0105 -0.0268 0.2387 -0.2513 -0.0364 0.2101 0.0037 -0.1876 10 FE1 2px 0.5102 0.0162 -0.0062 0.1961 -1.3821 1.2052 0.0273 -0.1473 0.2153 0.5314 11 FE1 2px -0.0139 0.0049 -0.0076 0.0246 0.1297 0.2205 -0.0242 -0.1743 -0.0308 0.2124 12 FE1 2pz -0.0021 -0.0072 0.0023 -0.0031 -0.0009 -0.0013 0.0020 0.0022 -0.0054 0.0001 13 FE1 2pz -0.0241 -0.0927 0.0282 -0.0423 -0.0098 -0.0232 0.0289 0.0436 -0.0952 -0.0114 14 FE1 2pz 0.0354 0.1327 -0.0553 0.0596 0.0324 0.0751 -0.0356 -0.0947 0.2532 0.0228 15 FE1 2pz -0.0539 -0.2645 0.6290 -0.1016 -0.4101 -1.0348 -0.8444 0.4371 -2.2342 0.1213 16 FE1 2pz -0.0205 -0.0477 0.6848 -0.0900 -0.1183 -0.2129 -0.1293 0.2439 -0.5347 0.1920 17 FE1 3d0 0.0005 -0.0182 0.0251 -0.0134 -0.0522 -0.0725 -0.0699 0.0182 -0.1017 -0.0246 18 FE1 3d0 -0.0027 0.0682 -0.1508 0.0516 0.2018 0.3298 0.3244 -0.0892 0.5090 0.0472 19 FE1 3d0 0.0754 0.0605 0.0320 -0.0518 -0.4529 -0.4578 -0.4121 0.0533 -0.2874 -0.2102 20 FE1 3d1+ 0.0272 -0.0058 0.0035 0.0055 -0.1993 0.0412 0.0247 0.0034 0.0364 0.0571 21 FE1 3d1+ -0.0815 0.0249 -0.0091 -0.0200 0.8191 -0.1953 -0.1046 -0.1381 -0.2249 -0.2191 22 FE1 3d1+ -0.0438 -0.0479 -0.0137 -0.0855 -0.2600 -0.3725 0.1033 0.0232 0.0856 0.1749 23 FE1 3d2+ 0.0386 0.0085 -0.0069 -0.0170 0.1563 0.0027 -0.0188 0.0111 -0.0175 0.0313 24 FE1 3d2+ -0.0930 -0.0268 0.0231 0.0527 -0.6366 0.0092 0.0823 0.0192 0.1170 -0.1153 25 FE1 3d2+ 0.0789 -0.0201 -0.0673 0.0373 0.8341 0.8531 -0.2305 -0.1456 -0.2337 0.7233 26 FE1 4f0 -0.0017 -0.0451 0.0959 -0.0332 0.0214 0.0254 0.0252 0.0059 -0.0031 0.0425 27 FE1 4f1+ 0.0916 -0.0061 0.0054 -0.0029 -0.0831 0.0231 0.0004 0.0615 0.0338 -0.0174 28 FE1 4f2+ 0.8735 0.1124 -0.0081 -0.0398 0.1393 -0.0622 0.0022 -0.0275 -0.0240 -0.0413 29 FE1 4f3+ -0.2231 -0.1155 0.0506 -0.0180 0.0349 0.0424 0.0152 -0.0196 0.0777 0.0152 30 FE2 1s 0.0125 -0.1232 -0.3846 -0.0413 -0.0301 -0.0694 -0.0880 0.0252 -0.1452 0.0922 31 FE2 1s 0.0550 -0.5485 -1.7067 -0.1981 -0.1472 -0.3616 -0.4505 0.1419 -0.7972 0.5075 32 FE2 1s -0.0512 0.5449 1.6518 0.2440 0.1785 0.4692 0.5012 -0.2350 1.1825 -0.7292 33 FE2 1s -0.0317 -0.3653 -1.0541 -0.2883 -0.1034 -0.5547 -0.1949 0.6503 -2.3331 1.3912 34 FE2 1s 0.0269 -0.1422 2.6298 -0.2839 -1.1513 -1.5689 -0.9955 0.9177 -2.3986 -0.2292 35 FE2 1s -0.0110 -0.0287 0.0830 -0.0042 0.0006 -0.0266 -0.1113 0.0092 -0.0272 -0.0120 36 FE2 2px 0.0096 0.0137 0.0046 0.0065 0.0083 -0.0088 0.0019 -0.0001 0.0009 -0.0008 37 FE2 2px 0.1278 0.1487 0.0645 0.0358 0.1018 -0.1820 0.0538 -0.0278 0.0424 0.0096 38 FE2 2px -0.1613 -0.1881 -0.0865 0.0082 -0.1717 0.3753 -0.1091 0.0187 -0.1066 -0.0116 39 FE2 2px -0.0055 0.1130 0.1056 -0.4650 0.2760 -1.8156 0.4133 0.8756 0.8028 -0.1217 40 FE2 2px -0.0318 -0.0100 -0.0017 0.0050 0.0064 -0.1780 0.0058 -0.0951 -0.0182 -0.0951 41 FE2 2pz 0.0024 -0.0033 0.0412 0.0082 -0.0010 -0.0037 -0.0042 0.0008 -0.0046 0.0031 42 FE2 2pz 0.0202 -0.0201 0.5168 0.0632 -0.0133 -0.0561 -0.0939 0.0027 -0.0734 0.0472 43 FE2 2pz -0.0243 0.0280 -0.7397 -0.0476 0.0366 0.1210 0.1718 -0.0265 0.2193 -0.1251 44 FE2 2pz -0.0396 -0.1160 1.7276 -0.2736 -0.2482 -0.7263 -0.1521 0.6357 -2.4454 0.9323 45 FE2 2pz 0.0033 -0.0870 0.3709 -0.0351 -0.3153 -0.4184 -0.4305 0.1668 -0.4929 -0.2552 46 FE2 3d0 0.0015 0.0231 -0.0566 0.0153 0.0074 0.0173 -0.0191 -0.0356 0.1179 -0.0303 47 FE2 3d0 -0.0114 -0.0829 0.1980 -0.0707 -0.0545 -0.1313 0.0929 0.1863 -0.5881 0.1366 48 FE2 3d0 -0.0041 0.0326 0.2660 0.0326 0.1110 0.1413 -0.4318 -0.3441 0.4386 0.1770 49 FE2 3d1+ 0.0250 0.0010 0.0166 0.0399 -0.0082 0.2378 -0.0926 -0.0559 -0.1214 -0.0762 50 FE2 3d1+ -0.0835 -0.0158 -0.0381 -0.1479 -0.0212 -0.8570 0.3195 0.3736 0.4881 0.2512 51 FE2 3d1+ -0.1022 -0.0844 -0.0114 -0.1363 0.2081 -0.0412 -0.1414 0.2868 0.0918 -0.6427 52 FE2 3d2+ 0.0292 0.0436 0.0008 0.0017 -0.0321 0.1226 -0.0500 0.0105 -0.0554 0.0192 53 FE2 3d2+ -0.0922 -0.1297 -0.0077 -0.0177 0.0768 -0.4540 0.1781 0.0377 0.2537 -0.1004 54 FE2 3d2+ -0.0303 0.1098 0.0295 -0.1366 0.1941 -0.1032 -0.1247 0.4607 -0.1547 0.5534 55 FE2 4f0 0.0230 -0.2962 0.1308 -0.2969 -0.0271 -0.0001 -0.0424 -0.0250 0.0069 -0.0351 56 FE2 4f1+ -0.1438 0.5801 -0.1289 0.2164 0.0078 -0.0575 0.0128 0.0917 0.0561 -0.0226 57 FE2 4f2+ 0.1042 -0.5329 0.0680 0.7615 0.0523 -0.1100 0.0246 0.1048 0.0503 0.0422 58 FE2 4f3+ -0.0183 0.3876 -0.0533 0.4588 0.0066 -0.0300 0.0098 0.0307 -0.0644 0.0421 59 H1 1s 0.0219 0.0059 -0.0044 0.0013 0.0412 -0.3068 -0.3514 -0.8836 0.0419 -0.0203 60 H1 1s -0.0709 0.0439 -0.0467 0.1473 -0.1527 -0.3898 -0.1068 -0.7334 -0.0496 0.3847 61 H23 1s -0.0222 0.0017 -0.0187 0.0237 -0.0985 -0.0769 -1.2826 0.5151 0.4947 0.4681 62 H23 1s 0.0525 0.0006 -0.0603 -0.0181 0.0795 0.0172 -0.8269 0.4765 0.1014 -1.1257 63 O1 1s 0.0706 0.0680 -0.0152 0.1306 0.3887 0.3790 -0.1937 0.0110 -0.4431 -0.6151 64 O1 1s 0.0075 0.0852 -0.0362 0.2626 0.5918 0.5680 -0.3537 0.0204 -0.8190 -1.2493 65 O1 2px 0.0256 0.0184 -0.0200 0.0580 0.0062 -0.0994 -0.1295 -0.3591 -0.0646 0.0145 66 O1 2px -0.0198 -0.0866 0.0707 -0.2269 -0.2824 0.2805 0.6472 1.4391 0.3734 0.1125 67 O1 2px -0.0163 -0.0263 0.1117 -0.0222 -0.3989 -0.1269 0.0635 0.3946 0.0544 -0.3312 68 O1 2pz 0.0269 -0.0065 0.0473 0.0632 -0.0942 0.2772 -0.0501 -0.1632 0.0925 -0.0236 69 O1 2pz -0.1380 -0.0065 -0.0752 -0.2452 0.4646 -1.1664 0.1248 0.5609 -0.4144 0.0698 70 O1 2pz -0.0003 0.0749 0.3326 -0.1103 -0.1775 -1.0888 -0.1646 0.3205 -0.4058 -0.2920 71 O1 3d0 0.0046 0.0413 0.0624 0.0147 0.0657 -0.0562 -0.1296 -0.3650 -0.0276 -0.0411 72 O1 3d1+ -0.0156 -0.0169 0.0038 0.0377 -0.3611 0.4161 -0.0202 -0.0853 0.0939 -0.0467 73 O1 3d2+ 0.1020 -0.0049 -0.0444 -0.0258 0.1576 0.3059 0.1285 0.4865 -0.0831 -0.1458 74 O23 1s -0.0231 -0.0126 -0.0319 0.0750 -0.6210 -0.4525 0.5661 0.0739 0.3559 -0.1149 75 O23 1s 0.0106 0.0560 -0.0577 0.1197 -0.9964 -0.7603 0.9436 0.1527 0.6290 -0.1347 76 O23 2px 0.0826 0.0379 0.0250 -0.0405 -0.0938 -0.0428 0.2730 -0.0343 0.0137 -0.1677 77 O23 2px -0.2004 -0.0645 -0.0840 0.1212 0.1230 -0.0128 -0.9693 0.1959 0.1086 0.3623 78 O23 2px -0.0465 -0.0293 -0.1253 0.0547 0.2676 0.2497 -0.1927 0.4158 -0.1628 -0.2967 79 O23 2py -0.0305 0.0026 0.0409 -0.0016 0.1286 0.1271 0.3082 -0.2530 -0.2112 0.3524 80 O23 2py 0.0690 0.0162 -0.1231 0.0385 -0.6494 -0.5830 -1.2425 0.9664 0.9255 -1.0732 81 O23 2py 0.0051 -0.0720 -0.1544 0.0531 -0.5012 -0.3027 0.0190 0.0016 0.4120 -0.5869 82 O23 2pz -0.0384 -0.0541 0.1046 -0.0532 0.1771 -0.1089 -0.0163 0.0228 0.3889 -0.0190 83 O23 2pz 0.1436 0.0653 -0.1598 0.1541 -0.7759 0.4551 -0.1268 -0.0469 -1.5755 0.2273 84 O23 2pz 0.0828 -0.0456 0.4953 -0.0098 -0.7032 -0.0506 -0.6765 0.2428 -0.8464 0.2099 85 O23 3d2- -0.1635 -0.1355 -0.1132 0.0929 -0.0457 -0.0415 0.6731 -0.2909 -0.2016 -0.1726 86 O23 3d1- 0.0874 0.1073 0.0666 0.1091 -0.4849 0.2613 -0.1534 0.0034 -0.3837 0.1503 87 O23 3d0 0.0277 -0.0190 0.1600 -0.0481 -0.0515 -0.0188 -0.3831 0.2082 0.2435 0.2202 88 O23 3d1+ -0.1257 0.1117 0.0256 -0.0330 -0.0071 -0.0348 -0.0693 0.0332 -0.1720 0.0420 89 O23 3d2+ -0.1544 -0.0561 0.0739 0.1013 0.1442 0.1001 -0.4509 0.0872 -0.0463 -0.0209 90 N12 1s -0.0086 0.0004 -0.0082 0.0005 0.0241 0.0183 0.0100 -0.0006 -0.0005 0.0105 91 N12 2px 0.0352 -0.0093 0.0014 -0.0007 -0.0419 0.1820 0.0496 -0.0420 0.1300 0.2656 92 N12 2px -0.0228 -0.0399 0.0197 -0.0218 -0.0631 -0.1589 -0.0534 0.0929 -0.1092 -0.1649 93 N12 2py 0.0369 -0.0165 0.0026 -0.0115 -0.0394 0.0065 0.0978 -0.0192 0.1889 -0.0980 94 N12 2py 0.0784 -0.0849 0.0019 -0.0413 -0.0548 0.0621 -0.1254 0.0586 -0.2299 0.1264 95 N12 2pz 0.0259 -0.0148 0.0013 -0.0066 -0.0549 -0.1501 -0.1164 -0.0172 -0.2388 -0.0222 96 N12 2pz 0.0313 -0.0488 -0.0607 0.0224 -0.0164 0.1101 0.0179 0.0402 -0.0208 -0.1114 97 N3 1s 0.0089 0.0031 -0.0022 -0.0028 -0.0070 0.0073 0.0213 -0.0097 0.0152 0.0121 98 N3 2px 0.0282 0.0079 0.0007 0.0021 -0.1400 -0.0980 -0.0272 0.0865 -0.0384 -0.2033 99 N3 2px 0.0270 0.0265 -0.0293 0.0455 0.0677 0.1516 -0.0152 0.0156 0.0998 -0.0738 100 N3 2pz -0.0516 -0.0300 -0.0036 -0.0011 0.0837 0.0036 -0.0590 0.0639 -0.0265 -0.0722 101 N3 2pz -0.0249 -0.0319 -0.0417 -0.0150 0.0674 -0.0532 0.1156 -0.0261 0.1084 -0.0240 102 N45 1s -0.0036 -0.0098 -0.0220 -0.0071 0.0130 0.0055 -0.0061 0.0088 -0.0133 0.0133 103 N45 2px 0.0126 0.0148 -0.0090 -0.0202 -0.0084 -0.1570 0.0651 0.1590 -0.0038 0.2172 104 N45 2px -0.0092 -0.0613 -0.3462 0.0114 -0.0019 0.1414 -0.0841 -0.0353 0.1339 -0.1970 105 N45 2py 0.0216 0.0168 -0.0291 0.0043 -0.0175 -0.0025 0.0424 -0.0451 -0.1161 -0.0823 106 N45 2py 0.0440 -0.0099 -0.5650 -0.0459 0.1008 0.0263 -0.1069 0.0505 0.2567 0.2277 107 N45 2pz -0.0174 -0.0154 0.0504 -0.0166 0.0066 -0.0564 0.0537 0.1521 -0.1409 0.0397 108 N45 2pz -0.0077 0.0760 0.5672 0.0549 -0.0998 0.0386 -0.0894 -0.1551 0.1583 0.1544 109 N6 1s 0.0049 -0.0017 -0.0100 0.0069 -0.0142 -0.0044 0.0071 -0.0053 -0.0033 -0.0070 110 N6 2px 0.0253 0.0172 0.0225 0.0257 -0.0107 -0.0263 0.0012 -0.0391 0.1134 -0.1107 111 N6 2px 0.0183 0.0676 0.3862 -0.0828 -0.0081 -0.0865 0.0103 0.2190 -0.1137 -0.0176 112 N6 2pz 0.0181 0.0129 0.0277 0.0206 -0.0091 0.0062 0.0367 -0.0539 -0.1506 0.1348 113 N6 2pz 0.0071 0.0593 0.2924 -0.0602 0.1276 -0.0036 -0.0756 0.0175 0.0804 0.0231 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0432 0.0549 0.0330 -0.1696 0.0045 -0.0378 0.0151 0.0607 0.1425 -0.1067 2 FE1 1s -0.2399 0.3104 0.1878 -0.9442 0.0301 -0.2277 0.0884 0.3675 0.8795 -0.6710 3 FE1 1s 0.3507 -0.4855 -0.3005 1.2775 -0.0614 0.3986 -0.1210 -0.5744 -1.3552 1.1320 4 FE1 1s -0.9764 1.1793 0.7391 -3.2577 0.2944 -1.2937 0.5499 1.6801 4.7539 -2.0891 5 FE1 1s 0.7282 -0.1462 -0.2578 -2.2824 -2.2405 -0.5525 -1.2846 -1.1764 -0.6944 4.0026 6 FE1 1s 0.0752 -0.0637 -0.0321 -0.5009 -0.1479 -0.1823 -0.0457 0.0399 0.0238 -0.1369 7 FE1 2px 0.0006 0.0014 -0.0009 -0.0003 0.0018 0.0002 0.0032 -0.0005 0.0003 -0.0007 8 FE1 2px 0.0231 0.0005 0.0180 0.0067 -0.0257 0.0297 0.0469 0.0280 -0.0301 0.0163 9 FE1 2px -0.0028 0.0232 -0.0136 -0.0161 0.0431 -0.0589 -0.0926 -0.0343 0.0599 -0.0351 10 FE1 2px -0.8155 -0.6631 -0.3996 0.0720 0.2029 0.2299 -0.1840 -0.2155 -0.2405 0.0179 11 FE1 2px 0.1647 0.0332 0.1337 0.0381 -0.1193 0.1024 -0.1831 0.0937 -0.0675 0.0919 12 FE1 2pz 0.0001 -0.0008 -0.0004 0.0031 -0.0001 0.0012 -0.0005 0.0001 0.0036 -0.0014 13 FE1 2pz -0.0065 -0.0069 -0.0025 0.1175 0.0509 -0.0243 0.0131 -0.0245 -0.0309 0.0988 14 FE1 2pz -0.0004 0.0429 0.0241 -0.2611 -0.0900 -0.0014 -0.0253 0.0727 0.1028 -0.2777 15 FE1 2pz 0.0032 -0.5580 -0.4244 1.9712 0.1825 1.0737 0.0025 -0.7229 -1.4023 2.3356 16 FE1 2pz -0.4903 0.3000 0.1736 0.8051 0.5278 0.5308 0.2905 0.2485 0.3038 -0.3961 17 FE1 3d0 0.0272 -0.0445 -0.0288 0.0147 0.0029 0.0155 0.0078 0.0039 0.0027 -0.0046 18 FE1 3d0 -0.0578 0.1486 0.1097 -0.1483 -0.0065 -0.1016 -0.0232 -0.0040 0.0039 -0.0430 19 FE1 3d0 0.3169 -0.1626 -0.0855 -0.7851 -0.1618 -0.6513 -0.0268 0.3672 0.3115 -1.5294 20 FE1 3d1+ -0.0493 -0.0663 -0.0392 0.0179 -0.0723 -0.0052 -0.0424 -0.0352 0.0229 -0.0005 21 FE1 3d1+ 0.3333 0.3712 0.1861 -0.0869 0.2736 0.0135 0.3098 0.1776 -0.1044 -0.0042 22 FE1 3d1+ 0.3730 -0.0433 -0.1999 0.1307 -1.0467 -0.2450 -0.2808 0.4016 0.2315 0.2158 23 FE1 3d2+ 0.0045 -0.0269 -0.0568 -0.0027 -0.0212 -0.0169 0.0530 0.0048 -0.0008 -0.0058 24 FE1 3d2+ -0.1103 0.0221 0.1980 0.0206 0.1051 0.0698 -0.2818 -0.0471 0.0138 0.0102 25 FE1 3d2+ -0.1334 -0.5029 -0.7771 0.0103 -0.6202 -0.1309 0.4566 0.0478 -0.0151 0.2647 26 FE1 4f0 -0.0595 0.0545 0.0272 0.0428 0.0121 0.0188 0.0048 0.0191 0.0526 -0.0292 27 FE1 4f1+ -0.0660 -0.0405 0.0073 0.0057 0.0196 0.0085 -0.0124 -0.0154 -0.0075 0.0017 28 FE1 4f2+ 0.0714 0.0830 0.0295 -0.0003 -0.0165 -0.0013 0.0069 0.0034 0.0026 -0.0082 29 FE1 4f3+ -0.0172 0.0332 0.0212 -0.0052 0.0030 -0.0137 -0.0039 0.0143 0.0152 -0.0618 30 FE2 1s -0.1043 0.0647 0.0226 0.1641 0.0257 0.0819 0.0113 0.0186 0.1183 0.0446 31 FE2 1s -0.5783 0.3637 0.1292 0.9257 0.1459 0.4563 0.0665 0.1133 0.7378 0.2825 32 FE2 1s 0.8504 -0.5534 -0.1939 -1.3200 -0.2020 -0.5664 -0.0901 -0.1752 -1.1106 -0.4626 33 FE2 1s -1.8358 1.2041 0.5328 3.1053 0.8808 1.2165 0.4723 0.6834 3.7722 1.3671 34 FE2 1s -0.1297 -0.2011 0.0254 2.6016 1.6379 0.2187 0.7037 0.3605 -2.4839 -4.0957 35 FE2 1s -0.0170 -0.0029 0.0000 0.4777 0.1881 0.1799 0.0851 -0.0581 -0.0465 0.1742 36 FE2 2px 0.0016 0.0013 0.0026 0.0003 -0.0032 -0.0003 0.0032 -0.0018 -0.0003 -0.0021 37 FE2 2px 0.0011 -0.0204 -0.0018 0.0034 -0.0162 -0.0142 0.0329 0.0775 0.0169 0.0478 38 FE2 2px -0.0005 0.0467 -0.0131 -0.0148 0.0514 0.0280 -0.0682 -0.1425 -0.0372 -0.0984 39 FE2 2px -0.1052 -0.4514 0.4323 0.1410 -0.4189 -0.1536 -0.1829 0.4625 0.2520 0.3233 40 FE2 2px -0.0069 -0.0347 -0.1188 -0.0381 0.2094 -0.0569 -0.1618 0.3657 0.0371 0.1406 41 FE2 2pz -0.0028 0.0017 0.0010 0.0025 0.0000 -0.0011 -0.0001 -0.0007 -0.0020 -0.0002 42 FE2 2pz -0.0499 0.0216 0.0023 0.1080 0.0112 0.0922 0.0019 0.0043 0.0183 0.0292 43 FE2 2pz 0.1425 -0.0778 -0.0137 -0.2697 -0.0277 -0.1647 -0.0033 -0.0128 -0.0659 -0.0836 44 FE2 2pz -1.2176 0.6746 0.1353 2.3340 0.4317 0.5465 0.1237 0.0345 0.6800 1.4566 45 FE2 2pz 0.1999 -0.2406 -0.1129 1.1251 0.5642 -0.0014 0.2317 -0.0841 -0.7246 -0.4455 46 FE2 3d0 0.0593 -0.0385 -0.0085 -0.0089 0.0178 0.0123 -0.0012 0.0031 0.0131 -0.0208 47 FE2 3d0 -0.2413 0.1340 0.0199 0.1081 -0.0488 -0.0293 0.0116 -0.0421 -0.0569 0.2119 48 FE2 3d0 0.1821 -0.1040 -0.0289 1.6268 0.3557 0.3822 -0.1353 0.0969 0.0116 0.2484 49 FE2 3d1+ 0.0377 0.0418 0.0393 0.0081 -0.0636 -0.0137 0.0561 0.0481 -0.0012 0.0198 50 FE2 3d1+ -0.1937 -0.2318 -0.0712 -0.0173 0.2055 0.0472 -0.3097 -0.1986 0.0119 -0.0924 51 FE2 3d1+ -0.0025 -0.0324 0.0784 0.3390 -1.3692 -0.2324 0.4812 0.1914 0.3256 0.5473 52 FE2 3d2+ 0.0585 -0.0002 0.1014 -0.0216 0.0241 -0.0008 0.0534 -0.0120 -0.0058 -0.0068 53 FE2 3d2+ -0.2532 -0.0465 -0.3577 0.1007 -0.1342 0.0005 -0.2509 0.0166 0.0400 0.0372 54 FE2 3d2+ 0.6449 -0.1054 1.1162 -0.2901 0.5736 0.0201 0.4581 0.2241 -0.1690 -0.2443 55 FE2 4f0 0.0555 -0.0439 -0.0286 0.0450 0.0183 0.0143 -0.0012 -0.0159 -0.0454 0.0113 56 FE2 4f1+ -0.0440 -0.0408 0.0148 0.0181 -0.0466 -0.0044 -0.0130 0.0049 0.0065 0.0056 57 FE2 4f2+ -0.0167 -0.0526 0.0603 0.0038 -0.0331 -0.0038 0.0010 0.0055 0.0088 0.0120 58 FE2 4f3+ -0.0520 0.0326 0.0162 0.0137 -0.0120 -0.0052 -0.0047 0.0023 0.0039 0.0097 59 H1 1s -0.5192 -0.1950 0.5274 -0.0203 -0.1840 -0.3210 0.2479 -0.1230 -0.1906 0.1371 60 H1 1s 1.3284 0.6220 -1.0044 -0.5255 -0.1692 1.3041 0.4620 0.0804 -0.8239 0.1759 61 H23 1s -0.0795 0.7043 -0.3281 -0.1551 0.0412 -0.5437 -0.3203 -0.1530 -0.3288 0.2820 62 H23 1s -0.2842 -1.9668 0.3058 -0.7270 -0.6451 2.3010 -0.6435 -0.7935 -1.4198 -0.1230 63 O1 1s 0.5379 -0.1257 0.0547 0.0636 0.3356 -0.3491 -0.3189 0.0801 -0.0981 -0.0028 64 O1 1s 0.9248 -0.2849 0.1402 0.0920 0.6765 -0.7124 -0.8178 0.0687 -0.2454 0.0308 65 O1 2px 0.3123 0.1467 -0.1458 -0.1525 -0.0547 0.2402 0.2122 0.0084 -0.1668 0.0849 66 O1 2px -1.1585 -0.3275 0.3417 0.5800 0.2097 -0.7458 -0.8154 0.0495 0.9798 -0.4741 67 O1 2px -0.5505 0.2929 0.1363 0.1319 0.2262 -0.0982 -0.1326 0.1143 1.4681 -0.3667 68 O1 2pz -0.0856 -0.0578 -0.1313 0.0763 0.1766 0.0264 -0.0212 -0.0017 -0.0093 -0.1716 69 O1 2pz 0.2464 0.1952 0.3641 0.0099 -0.4991 -0.0234 0.0759 0.0153 0.0223 0.7269 70 O1 2pz -0.1449 -0.0877 0.2112 0.2371 1.5278 -0.0046 -0.0009 0.3362 -0.1244 -2.0035 71 O1 3d0 -0.0755 0.0915 0.1004 -0.0113 -0.0669 -0.0568 0.0964 -0.0734 -0.0958 -0.0220 72 O1 3d1+ 0.0637 -0.0073 0.0846 -0.2280 -0.1000 -0.0703 0.0060 0.0055 0.0186 -0.0815 73 O1 3d2+ 0.2461 0.0271 -0.1543 0.0382 0.0524 0.0288 -0.0343 -0.0220 -0.0694 -0.0011 74 O23 1s 0.5546 -0.7799 -0.3944 0.3539 0.0611 -0.5543 0.4215 -0.0976 -0.1417 0.4514 75 O23 1s 1.1011 -1.4388 -0.7910 0.6170 0.0576 -1.1127 1.0274 -0.2439 -0.4164 1.2128 76 O23 2px -0.1266 0.4132 -0.0909 0.1897 -0.0797 -0.2077 0.2676 -0.2674 0.1804 -0.1148 77 O23 2px 0.4799 -1.2379 0.0440 -0.6264 0.1307 0.6929 -0.8725 0.5427 -0.9784 0.5410 78 O23 2px 0.2921 0.1119 -0.2630 -0.1415 -0.4506 -0.0487 0.6010 -1.9039 -1.2528 -0.4680 79 O23 2py 0.1481 0.3292 0.0862 0.1529 0.1733 -0.3938 0.0981 0.3744 0.1937 -0.0593 80 O23 2py -0.3223 -1.3603 -0.4925 -0.5773 -0.6202 1.2846 -0.5371 -1.4755 -1.2980 0.5920 81 O23 2py 0.1441 -0.5569 -0.1678 -0.0049 -0.2930 0.1750 -1.0534 -0.2594 -2.4093 0.4387 82 O23 2pz 0.2335 0.0224 0.1985 0.2187 -0.0120 0.0505 0.0455 0.0595 -0.0092 -0.3725 83 O23 2pz -0.7848 -0.0908 -0.5939 -0.1683 0.0666 0.0398 -0.1521 -0.3236 -0.0441 1.5033 84 O23 2pz 0.3253 -0.0666 0.0317 1.2313 -0.4157 0.1037 0.5706 0.3629 -0.4097 -3.6937 85 O23 3d2- 0.2121 -0.2165 0.0053 0.0713 0.0254 0.0432 -0.0001 -0.0216 -0.1390 -0.0390 86 O23 3d1- -0.0453 0.0233 0.1180 0.4122 0.0539 0.1771 0.0113 -0.0709 -0.0743 0.1051 87 O23 3d0 -0.1121 0.0904 -0.0395 -0.0370 -0.0502 -0.0889 -0.1670 -0.0137 -0.2055 -0.0129 88 O23 3d1+ -0.0443 -0.0026 -0.0424 0.2702 -0.0977 0.0694 0.0106 -0.0240 -0.0059 0.1115 89 O23 3d2+ 0.0076 0.3487 -0.0203 -0.0759 0.0492 -0.0308 -0.0500 -0.0082 0.0680 -0.0568 90 N12 1s 0.0120 0.0018 -0.0012 -0.0185 -0.0165 -0.0022 -0.0089 -0.0065 -0.0363 0.0107 91 N12 2px -0.2457 -0.1618 -0.2379 0.0185 -0.0170 0.0383 0.4435 -0.0504 -0.0561 0.0557 92 N12 2px -0.1429 0.0937 0.0071 -0.1581 0.3282 0.0110 0.5123 -0.0913 0.0502 -0.2877 93 N12 2py -0.0507 0.3296 0.2847 0.0550 0.1034 0.2214 -0.2518 0.0758 -0.1530 0.3824 94 N12 2py -0.1391 -0.0946 -0.1815 -0.2122 -0.0923 -0.0522 0.0147 0.3650 0.1801 0.0552 95 N12 2pz 0.2401 -0.1828 -0.0996 0.0228 -0.1963 -0.2216 -0.1438 -0.0923 0.1714 -0.3531 96 N12 2pz 0.0428 -0.1456 0.0084 0.0924 0.2823 -0.0810 0.1475 -0.1911 0.0875 -0.4647 97 N3 1s -0.0113 -0.0022 0.0000 0.0000 -0.0252 0.0093 -0.0173 -0.0170 -0.0181 0.0098 98 N3 2px -0.0712 -0.0199 -0.0256 -0.0653 0.3296 -0.0338 0.2636 0.2333 -0.1857 -0.0425 99 N3 2px -0.0874 -0.0784 -0.1697 0.0714 0.2216 0.0073 0.2927 0.1332 -0.2693 0.1442 100 N3 2pz -0.0742 -0.0203 -0.0323 -0.0220 0.1846 -0.0034 0.1860 0.0671 -0.1142 0.0208 101 N3 2pz 0.0565 0.0125 -0.0066 0.0825 -0.0596 -0.0179 -0.0510 0.2581 0.0225 -0.0444 102 N45 1s 0.0107 -0.0035 0.0087 0.0280 0.0021 0.0170 -0.0025 0.0065 -0.0608 -0.0443 103 N45 2px 0.0399 -0.0202 0.3111 -0.1207 -0.0859 0.0126 0.3700 -0.1576 -0.1130 -0.1851 104 N45 2px -0.0412 0.0499 0.0329 0.2890 -0.3952 0.0496 0.3821 -0.1611 0.2050 0.0513 105 N45 2py -0.2566 0.1618 -0.2161 -0.0480 -0.1786 0.0132 -0.2312 0.3758 -0.2264 -0.3203 106 N45 2py 0.1904 -0.0302 0.3633 0.2989 0.1795 0.2198 -0.0253 0.5007 0.0198 -0.2636 107 N45 2pz -0.1957 0.1321 0.0704 -0.0036 -0.3503 0.0463 0.1134 0.3562 -0.2514 -0.3598 108 N45 2pz -0.0232 0.0781 0.0394 0.2409 0.2766 0.1837 -0.1628 0.3916 -0.3987 -0.8904 109 N6 1s -0.0097 0.0021 -0.0065 0.0162 -0.0020 0.0069 -0.0035 -0.0014 -0.0208 -0.0045 110 N6 2px 0.0258 -0.0306 -0.0943 0.1435 -0.0903 -0.0007 0.0271 0.1704 0.0555 0.1584 111 N6 2px 0.1023 -0.0246 0.2586 -0.1632 -0.1666 -0.1042 0.2185 0.1663 -0.1385 0.0869 112 N6 2pz -0.0722 0.0532 -0.0058 -0.1402 0.2372 0.0313 -0.1592 -0.2520 -0.0349 -0.1808 113 N6 2pz -0.0082 -0.0250 0.0465 0.1313 -0.1162 0.0135 0.0661 -0.1535 -0.0295 -0.2894 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.0050 -0.0336 -0.0249 0.0372 0.0057 -0.0103 0.0455 -0.0253 -0.0076 0.0053 2 FE1 1s 0.0311 -0.2127 -0.1576 0.2380 0.0397 -0.0714 0.3338 -0.2269 -0.0412 -0.0599 3 FE1 1s -0.0710 0.4146 0.3101 -0.4324 -0.0497 0.1218 -0.5417 0.3472 0.1426 0.0879 4 FE1 1s -0.1938 0.1544 0.2004 0.1302 -0.1927 0.3234 0.4169 -1.4958 -1.2150 0.4203 5 FE1 1s -0.3632 -0.9985 -1.0067 1.5076 -2.3529 -1.6303 -5.7678 15.8904 -1.3316 0.3873 6 FE1 1s -0.0104 -0.0416 0.0287 0.0067 -0.1385 -0.0904 -0.1062 0.7357 -0.8252 -0.4989 7 FE1 2px 0.0063 -0.0014 -0.0054 -0.0081 0.0067 -0.0001 -0.0020 0.0034 0.0022 -0.0002 8 FE1 2px -0.1183 0.0093 0.1429 0.1556 -0.0457 -0.0087 0.0159 -0.0105 -0.0098 0.0001 9 FE1 2px 0.2330 -0.0196 -0.3416 -0.3581 0.0955 0.0172 -0.0487 0.0220 0.0277 -0.0006 10 FE1 2px -1.0162 0.5644 1.5257 1.9787 -0.4788 -0.4705 0.2573 -0.1757 -0.2399 -0.1282 11 FE1 2px -0.5173 0.0732 0.4449 0.4702 -0.0680 -0.5772 -0.1047 -0.1737 -0.1240 0.0199 12 FE1 2pz 0.0003 -0.0018 -0.0012 0.0010 -0.0047 -0.0007 -0.0061 0.0210 -0.0320 0.0581 13 FE1 2pz -0.0178 0.0833 0.0637 -0.0614 0.0341 0.0119 0.0120 -0.0836 0.0941 -0.0365 14 FE1 2pz 0.0478 -0.2242 -0.1737 0.1750 -0.0743 -0.0417 0.0085 0.2147 -0.2701 0.1296 15 FE1 2pz -0.2614 0.9507 0.6172 -0.6310 0.5689 -0.0224 -0.0626 -1.1545 3.2805 -0.6274 16 FE1 2pz 0.0130 0.4036 0.3076 -0.4394 0.5128 0.5175 0.7422 -3.8558 1.3554 1.3416 17 FE1 3d0 -0.0016 -0.0044 -0.0040 0.0058 0.0034 -0.0254 0.0691 -0.0014 -0.0292 0.0015 18 FE1 3d0 0.0007 0.0377 0.0612 -0.0397 -0.0449 0.1554 -0.4207 0.0357 0.0987 -0.0336 19 FE1 3d0 0.2917 -0.5491 -0.5680 0.1100 0.1314 -0.8653 3.4681 -0.6624 -3.3009 0.5868 20 FE1 3d1+ 0.0274 0.0043 -0.0039 -0.0080 -0.0344 0.0203 0.0107 -0.0065 0.0061 0.0005 21 FE1 3d1+ -0.1596 -0.0325 -0.0006 -0.0098 0.2234 -0.0729 -0.0234 0.0417 -0.0307 -0.0172 22 FE1 3d1+ 0.5293 -0.6227 -1.5418 -1.4998 -1.8991 0.3852 -0.1941 -0.3948 0.2882 -0.1730 23 FE1 3d2+ -0.0196 0.0005 -0.0322 -0.0100 -0.0659 0.0314 0.0164 -0.0046 0.0076 -0.0025 24 FE1 3d2+ 0.1125 0.0070 0.1719 0.0709 0.3717 -0.1956 -0.1202 0.0249 -0.0444 0.0306 25 FE1 3d2+ -0.1165 -0.0435 0.0280 0.3094 -2.5042 1.0776 0.8966 -0.2697 0.2317 -0.2628 26 FE1 4f0 0.0062 -0.0357 -0.0313 0.0367 0.0029 0.0066 -0.0156 -0.0111 0.0196 0.0150 27 FE1 4f1+ -0.0187 0.0056 0.0384 0.0379 0.0080 -0.0006 0.0122 0.0033 -0.0036 -0.0057 28 FE1 4f2+ -0.0090 0.0051 -0.0622 -0.0480 0.0027 -0.0037 -0.0162 -0.0018 0.0046 0.0002 29 FE1 4f3+ 0.0142 -0.0500 -0.0403 0.0410 -0.0005 -0.0099 0.0198 0.0174 -0.0185 0.0024 30 FE2 1s -0.0051 -0.0280 -0.0408 0.0420 -0.0024 -0.0183 0.0027 0.0415 0.0181 0.0083 31 FE2 1s -0.0324 -0.1776 -0.2612 0.2702 -0.0240 -0.1264 0.0076 0.3865 0.1520 -0.0538 32 FE2 1s 0.0474 0.3286 0.4695 -0.4928 0.0078 0.2185 -0.0581 -0.6069 -0.3185 0.0714 33 FE2 1s -0.4495 0.4112 0.0752 0.1619 -0.3846 0.1872 -1.6241 1.1667 1.3956 0.1868 34 FE2 1s 0.7837 -0.0221 0.1277 -0.8171 2.6883 1.3116 6.4419 -15.9263 1.1119 1.1564 35 FE2 1s 0.0001 0.0645 -0.0049 -0.0166 0.1562 0.0946 0.1246 -0.6579 0.8726 -0.2660 36 FE2 2px -0.0066 0.0072 -0.0023 0.0070 -0.0051 -0.0096 -0.0009 -0.0033 -0.0019 0.0009 37 FE2 2px 0.0900 -0.1656 0.0396 -0.1131 0.0485 0.0593 0.0027 0.0081 0.0047 0.0009 38 FE2 2px -0.1648 0.3697 -0.0931 0.2502 -0.1136 -0.1289 -0.0062 -0.0229 -0.0150 -0.0028 39 FE2 2px 0.7298 -1.5998 -0.0589 -1.4817 0.6365 0.4004 -0.1987 0.1302 0.1296 0.0252 40 FE2 2px 0.6362 -0.4663 0.1089 -0.3906 0.4967 -0.1188 -0.2055 0.0503 -0.0167 0.0485 41 FE2 2pz 0.0003 -0.0004 0.0018 -0.0019 -0.0036 0.0004 -0.0085 0.0297 -0.0348 -0.0674 42 FE2 2pz 0.0079 -0.0567 -0.0734 0.0699 0.0406 -0.0140 0.0654 -0.0840 0.0866 0.0389 43 FE2 2pz -0.0185 0.1612 0.2048 -0.2007 -0.1017 0.0523 -0.1815 0.1997 -0.2568 -0.1531 44 FE2 2pz -0.1302 -0.3965 -0.7349 0.8551 0.5997 -0.1435 0.2796 -1.4738 2.9691 0.9377 45 FE2 2pz 0.1484 -0.0959 -0.1889 0.0684 0.7680 0.1571 1.6698 -3.4165 1.6325 -1.0298 46 FE2 3d0 -0.0001 -0.0053 -0.0080 0.0076 -0.0062 -0.0188 0.0115 0.0373 0.0409 0.0058 47 FE2 3d0 -0.0214 0.0798 0.0507 -0.0468 0.0550 0.1274 -0.0835 -0.2543 -0.1835 -0.0413 48 FE2 3d0 -0.0006 -0.6935 -0.5670 0.6922 -0.1323 -1.3077 0.2841 2.2860 4.0226 0.5465 49 FE2 3d1+ 0.0517 -0.0377 0.0106 -0.0281 -0.0149 -0.0086 -0.0083 -0.0107 0.0000 -0.0035 50 FE2 3d1+ -0.2720 0.1558 -0.0794 0.0816 0.1032 0.0480 0.0241 0.0484 -0.0018 0.0209 51 FE2 3d1+ 0.6177 -1.9223 0.2474 -1.2279 -0.8795 -0.7127 -0.4455 -0.4783 -0.0018 -0.0853 52 FE2 3d2+ 0.0274 0.0100 -0.0158 -0.0107 0.0211 0.0646 0.0251 0.0250 0.0093 0.0042 53 FE2 3d2+ -0.1267 -0.0875 0.0724 0.0288 -0.1254 -0.3808 -0.1532 -0.1451 -0.0537 -0.0203 54 FE2 3d2+ -0.1230 0.2475 -0.2428 -0.2830 1.3046 2.2195 0.8610 0.8707 0.2921 0.1637 55 FE2 4f0 -0.0023 0.0339 0.0305 -0.0314 -0.0043 -0.0034 -0.0046 0.0054 0.0270 -0.0118 56 FE2 4f1+ -0.0058 -0.0330 0.0079 -0.0193 -0.0015 0.0071 0.0001 0.0005 0.0014 -0.0022 57 FE2 4f2+ -0.0221 -0.0540 0.0173 -0.0174 0.0140 0.0056 0.0033 0.0010 -0.0006 0.0034 58 FE2 4f3+ 0.0025 -0.0412 -0.0434 0.0442 0.0136 -0.0144 0.0301 -0.0034 0.0161 0.0060 59 H1 1s -0.1326 0.0544 0.1389 -0.0488 -0.0964 0.4207 -0.0550 -0.0371 0.0033 -0.0266 60 H1 1s 0.3518 -0.2416 0.2868 -0.0231 0.2975 -0.1730 -0.1446 -0.0457 -0.0801 -0.3439 61 H23 1s 0.0713 0.2656 0.1325 -0.1604 0.1011 -0.0128 -0.6273 -0.2314 -0.1353 0.0656 62 H23 1s -0.0863 0.0490 -0.3456 -0.1192 -0.0117 0.2560 0.1797 0.0652 0.1047 -1.1205 63 O1 1s -0.0031 0.9652 -0.3091 -0.7381 -0.1747 -0.4032 -0.2194 -0.0184 0.0191 0.1138 64 O1 1s -0.0504 2.2873 -0.8255 -1.6904 -0.4220 -0.7847 -0.7091 -0.1339 0.0379 0.2348 65 O1 2px 0.0090 0.0797 0.1173 -0.1083 -0.0203 0.1290 -0.0639 -0.0205 0.0036 -0.0380 66 O1 2px -0.0205 -0.5670 -0.4887 0.6814 0.1231 -0.6494 0.4193 0.1249 -0.0091 0.2517 67 O1 2px -0.2634 0.4852 -0.3740 -0.1834 -0.2984 -0.3033 0.0051 0.0204 0.1224 0.6871 68 O1 2pz 0.2657 0.0727 0.1148 0.0692 -0.0159 0.0501 0.0198 -0.0382 -0.0597 -0.0123 69 O1 2pz -0.7745 -0.3519 -0.5030 -0.4591 0.1343 -0.1448 -0.0979 0.1846 0.2828 0.0579 70 O1 2pz 2.2777 0.1939 0.3277 -0.8531 2.3812 1.4229 1.7734 -2.6804 -2.3517 0.1713 71 O1 3d0 0.0267 -0.0724 -0.0560 0.0513 0.0426 -0.0565 -0.0007 0.0094 -0.0066 -0.0020 72 O1 3d1+ -0.0770 0.0361 0.0489 0.0840 -0.0463 -0.0308 0.0108 0.0259 -0.0579 -0.0027 73 O1 3d2+ 0.0311 -0.0263 0.0237 -0.0125 0.0467 -0.0971 -0.0093 0.0107 -0.0070 -0.0270 74 O23 1s -0.2874 0.4713 1.7121 -0.8163 -0.1818 0.2081 0.3675 0.1963 0.0736 0.2671 75 O23 1s -0.6144 1.0219 4.0243 -1.7974 -0.3281 0.7013 0.4747 0.2716 0.0821 0.6233 76 O23 2px -0.0176 -0.1439 0.0012 0.1308 0.0179 0.0235 0.1497 0.0649 0.0135 0.0531 77 O23 2px 0.0022 0.8024 0.1663 -0.6814 -0.1550 0.1846 -0.6798 -0.2758 -0.0456 -0.3254 78 O23 2px -0.2039 0.8579 -1.4408 -0.1303 -1.0041 2.7305 1.1541 0.5229 0.4668 -0.8658 79 O23 2py 0.0476 -0.1631 -0.1956 0.1646 -0.0115 -0.0604 0.1681 0.0377 0.0207 0.0296 80 O23 2py -0.2204 0.8630 1.2792 -0.9149 0.1340 0.2507 -1.0366 -0.2833 -0.1369 -0.3046 81 O23 2py 0.2309 -0.5373 -0.0190 0.2020 0.8731 -1.4834 -1.1413 -0.4915 -0.3744 -1.6752 82 O23 2pz -0.1928 -0.0864 -0.0186 -0.1735 -0.0243 0.0205 -0.0399 -0.1178 -0.0998 -0.0267 83 O23 2pz 0.5132 0.4742 0.1625 0.7829 0.0539 -0.1260 0.1855 0.4801 0.4567 0.1105 84 O23 2pz -1.4280 -0.0470 0.3480 -0.6589 -1.3501 0.0106 3.1870 -7.5965 -4.9411 -0.3791 85 O23 3d2- -0.0078 0.1195 -0.1634 -0.0431 -0.0757 0.1011 0.0854 0.0433 0.0383 -0.0604 86 O23 3d1- -0.0891 0.1091 0.0465 0.1101 0.0939 0.0259 -0.0002 -0.0443 0.0830 0.0121 87 O23 3d0 0.0318 -0.1290 -0.1264 0.1241 0.0028 0.0324 0.0546 0.0269 0.0077 -0.0191 88 O23 3d1+ -0.0116 -0.0705 -0.0203 -0.0506 -0.1733 -0.0633 -0.0170 -0.1033 0.0546 -0.0146 89 O23 3d2+ 0.0212 0.1794 -0.2444 -0.0614 -0.0603 0.0822 -0.0145 -0.0031 0.0187 0.0272 90 N12 1s 0.0298 -0.0489 -0.0581 -0.0136 -0.0182 -0.0247 -0.0653 0.1815 -0.1238 0.6696 91 N12 2px -0.1768 0.0790 -0.3987 -0.4762 0.3987 -0.2871 -0.0543 0.0398 -0.0382 -0.0026 92 N12 2px -0.4720 0.1421 -0.0108 -0.0239 1.0871 -0.6271 0.3274 -0.2145 -0.3415 0.1099 93 N12 2py 0.1036 0.0596 0.1113 -0.0633 -0.3135 -0.0352 0.2762 0.0256 -0.0419 0.1030 94 N12 2py 0.1878 -0.0815 0.0115 0.0282 -0.8663 0.1582 1.2439 -0.6659 -0.2700 -0.1928 95 N12 2pz 0.0260 -0.1056 0.0638 0.2988 0.0693 0.1894 -0.4894 0.0919 0.1769 0.1886 96 N12 2pz -0.0589 0.1206 0.5188 0.4295 0.4940 0.4739 -0.7227 -0.4641 0.4716 -0.7306 97 N3 1s -0.0191 0.0069 0.0288 0.0540 0.0079 0.0050 0.0028 0.0839 -0.0558 0.2854 98 N3 2px -0.0935 -0.1584 -0.1304 0.0988 -0.2678 0.0398 -0.2281 0.0510 -0.0455 0.1705 99 N3 2px -0.1164 -0.0808 0.0325 0.1359 -0.4666 0.1772 -0.4005 0.2130 0.1894 -0.3139 100 N3 2pz -0.0666 -0.0456 0.0166 0.0969 -0.0957 0.0542 -0.0597 0.1152 -0.0097 0.1941 101 N3 2pz 0.0418 -0.1373 -0.3010 -0.3160 -0.4185 0.1082 -0.5267 -0.5200 0.3348 -0.5768 102 N45 1s -0.0152 0.0119 -0.0244 0.0496 0.0338 -0.0363 0.0642 -0.2123 0.0940 0.5067 103 N45 2px 0.4778 0.4039 0.0372 0.1848 -0.2672 -0.4309 -0.1016 -0.0803 0.0509 -0.0113 104 N45 2px 0.7067 -0.2709 0.1082 -0.0323 -0.5709 -0.9182 -0.3593 0.3257 0.2840 -0.0351 105 N45 2py -0.1936 0.0840 0.1592 -0.1791 0.1449 0.1263 0.0812 0.1716 0.0527 0.0734 106 N45 2py -0.3216 0.0545 -0.0781 -0.0074 0.3786 0.4639 0.2117 1.2513 0.7589 -0.0608 107 N45 2pz 0.1211 0.2595 0.1978 -0.0926 -0.0220 -0.0812 0.0083 0.3952 0.2443 -0.1329 108 N45 2pz 0.0946 0.3665 0.0257 0.1692 0.2576 -0.2788 0.4664 -0.0709 0.6866 0.6607 109 N6 1s 0.0282 -0.0469 -0.0065 -0.0219 0.0179 0.0359 0.0390 -0.1046 0.0453 0.2468 110 N6 2px 0.0291 0.2085 -0.1352 0.2400 0.1199 0.0216 -0.0298 -0.0150 -0.0705 -0.0096 111 N6 2px 0.0849 0.0684 -0.0059 -0.0786 0.3330 0.4967 0.1577 -0.4397 -0.3065 0.0336 112 N6 2pz -0.0891 -0.1935 0.1281 -0.2334 -0.1687 -0.1327 -0.0215 0.1028 0.1418 -0.0927 113 N6 2pz 0.0373 -0.5766 0.1275 -0.3503 -0.3345 -0.2951 0.1711 -0.1397 0.3556 0.3289 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0006 -0.0012 -0.0073 -0.0040 -0.0122 0.0006 0.0057 -0.0013 0.0046 -0.0139 2 FE1 1s -0.0429 0.0176 0.1298 0.0807 0.0079 -0.0070 -0.0297 0.0121 -0.0353 0.0519 3 FE1 1s 0.0821 -0.0319 -0.2467 -0.1558 -0.0058 0.0047 0.0757 -0.0316 0.0810 -0.1294 4 FE1 1s -0.2637 -0.0112 0.4533 0.2872 -0.7183 0.0921 -0.6290 0.1165 -0.9151 0.5363 5 FE1 1s 1.2401 -0.1528 -5.4527 -2.8521 0.7419 2.4927 -0.6844 1.3278 4.6603 -1.5844 6 FE1 1s -0.0222 0.1137 -0.0291 0.0807 0.4787 0.1738 -0.0322 0.1815 0.3054 0.0849 7 FE1 2px 0.0210 -0.0079 -0.0052 0.0336 -0.0093 0.0443 0.0298 0.0348 -0.0051 -0.0928 8 FE1 2px 0.0031 0.0044 0.0035 -0.0110 -0.0018 0.0036 0.0044 0.0038 0.0002 -0.0220 9 FE1 2px 0.0077 -0.0153 -0.0169 0.0709 -0.0052 0.0435 0.0337 0.0373 -0.0119 -0.0637 10 FE1 2px 0.2610 0.2445 0.2021 -0.6283 -0.0853 0.1293 -0.0866 -0.2118 0.0937 0.3540 11 FE1 2px -0.5536 -0.1288 -0.0963 0.1149 0.1062 -0.2804 -0.1253 -0.2269 -0.1147 0.0928 12 FE1 2pz 0.0038 -0.0028 -0.0304 -0.0167 -0.0649 0.0078 -0.0023 0.0110 0.0484 -0.0032 13 FE1 2pz -0.0003 -0.0060 -0.0054 -0.0032 -0.0011 -0.0090 0.0113 -0.0007 0.0123 -0.0039 14 FE1 2pz 0.0057 0.0158 -0.0145 -0.0089 -0.0732 0.0405 -0.0425 0.0175 0.0276 0.0074 15 FE1 2pz -0.1023 -0.2666 0.1361 0.1624 0.7143 -0.3574 0.4695 -0.0485 0.1965 0.1268 16 FE1 2pz 0.0089 -0.2470 0.5289 0.0735 -1.0822 -0.8441 0.6139 -0.6321 -0.7386 -0.2073 17 FE1 3d0 0.0009 -0.0015 -0.0076 -0.0075 -0.0033 -0.0026 -0.0025 -0.0027 -0.0066 -0.0010 18 FE1 3d0 0.0011 0.0048 0.0302 0.0381 0.0089 0.0465 -0.0112 0.0303 0.0639 0.0211 19 FE1 3d0 -0.2797 0.3421 0.4785 0.0049 0.0167 -1.3508 0.7728 -0.7094 -1.7359 -0.4617 20 FE1 3d1+ -0.0230 -0.0012 -0.0023 0.0052 0.0018 -0.0009 0.0032 -0.0037 -0.0010 0.0063 21 FE1 3d1+ 0.1588 0.0159 0.0088 -0.0207 -0.0191 0.0169 -0.0440 0.0571 0.0168 -0.0772 22 FE1 3d1+ -0.4355 0.3219 -0.1756 0.3816 0.0702 0.3948 0.0435 -0.9574 -0.0015 -0.4276 23 FE1 3d2+ 0.0178 -0.0043 0.0047 0.0057 0.0001 0.0085 0.0017 0.0007 0.0007 -0.0066 24 FE1 3d2+ -0.1221 0.0007 -0.0243 -0.0235 0.0032 -0.0588 0.0266 0.0242 -0.0168 0.0710 25 FE1 3d2+ 0.3944 0.2389 0.1446 -0.2363 0.1426 0.0316 -0.6363 -1.3660 0.1935 -0.1389 26 FE1 4f0 0.0014 -0.0015 -0.0040 -0.0017 -0.0105 0.0063 -0.0048 0.0017 0.0041 -0.0013 27 FE1 4f1+ 0.0136 0.0153 0.0019 -0.0167 -0.0013 0.0018 -0.0053 -0.0093 0.0013 -0.0076 28 FE1 4f2+ -0.0052 0.0082 -0.0050 0.0056 0.0002 0.0009 0.0080 -0.0043 -0.0025 0.0029 29 FE1 4f3+ -0.0004 0.0033 -0.0004 -0.0013 0.0026 -0.0021 0.0026 -0.0030 -0.0038 -0.0039 30 FE2 1s 0.0013 -0.0020 -0.0007 -0.0020 -0.0215 -0.0051 0.0072 -0.0067 0.0004 -0.0016 31 FE2 1s 0.0029 -0.0063 -0.0787 -0.0405 0.0537 0.0471 -0.0480 0.0245 -0.0003 0.0006 32 FE2 1s -0.0066 0.0150 0.1557 0.0804 -0.0974 -0.1039 0.1128 -0.0551 0.0115 -0.0070 33 FE2 1s 0.1196 -0.1628 -0.7007 -0.2983 -0.4578 0.9438 -0.9601 0.4688 0.6244 0.1774 34 FE2 1s -0.9621 -0.0351 4.6840 2.1796 -2.6088 -2.7978 0.9588 -1.6774 -4.2315 0.8088 35 FE2 1s -0.0639 -0.0679 0.3050 0.1325 0.1597 -0.1557 0.0212 -0.1139 -0.4417 0.1144 36 FE2 2px 0.0254 -0.0182 0.0067 0.0150 -0.0039 0.0281 0.0298 -0.0149 0.0100 0.0319 37 FE2 2px -0.0039 0.0095 -0.0079 0.0088 -0.0024 0.0006 0.0063 -0.0026 0.0037 0.0112 38 FE2 2px 0.0382 -0.0376 0.0295 -0.0114 0.0008 0.0357 0.0234 -0.0135 0.0019 0.0132 39 FE2 2px -0.1899 0.3064 -0.2771 0.2349 -0.0491 -0.0474 0.1780 0.1171 -0.0786 0.0076 40 FE2 2px -0.0664 -0.2087 0.1749 -0.1910 0.0044 0.0692 -0.0062 0.2650 0.1363 -0.1064 41 FE2 2pz -0.0034 0.0074 0.0180 0.0191 0.0818 0.0097 0.0029 0.0232 0.0548 0.0206 42 FE2 2pz -0.0004 -0.0041 -0.0045 -0.0021 0.0124 0.0095 -0.0084 0.0061 0.0068 0.0099 43 FE2 2pz -0.0022 0.0185 0.0323 0.0279 0.0651 -0.0163 0.0323 0.0116 0.0616 -0.0023 44 FE2 2pz 0.0579 -0.2657 -0.2726 -0.1691 -0.7042 0.3147 -0.3588 0.0155 0.0325 0.0724 45 FE2 2pz -0.3539 -0.0574 1.3411 0.7261 0.2343 -0.3063 -0.3204 -0.1819 -1.5218 0.6253 46 FE2 3d0 -0.0013 -0.0007 0.0048 0.0017 -0.0086 0.0001 0.0001 0.0009 0.0067 0.0004 47 FE2 3d0 0.0043 0.0002 -0.0142 -0.0045 0.0380 -0.0028 -0.0023 -0.0070 -0.0820 0.0104 48 FE2 3d0 0.1864 -0.2564 -0.6826 -0.3300 0.0661 0.2466 0.1899 0.2421 2.4952 -0.4057 49 FE2 3d1+ 0.0117 0.0068 -0.0095 0.0181 0.0011 -0.0044 -0.0054 -0.0076 0.0035 -0.0010 50 FE2 3d1+ -0.0872 -0.0273 0.0478 -0.1016 -0.0060 0.0066 0.0301 0.0721 -0.0217 0.0144 51 FE2 3d1+ -0.0392 -0.2104 -0.1653 0.7625 0.0888 0.3942 0.0370 -0.9091 -0.0373 -0.4267 52 FE2 3d2+ 0.0113 -0.0026 -0.0080 0.0116 -0.0017 -0.0047 -0.0014 -0.0006 0.0032 0.0045 53 FE2 3d2+ -0.0765 0.0014 0.0488 -0.0586 0.0098 0.0433 0.0211 -0.0143 -0.0214 -0.0329 54 FE2 3d2+ 0.1850 0.3479 -0.3467 -0.0491 -0.0878 -0.9026 -0.4776 1.0374 0.1389 0.2990 55 FE2 4f0 0.0006 -0.0003 0.0000 -0.0010 0.0052 0.0006 0.0006 0.0013 0.0023 0.0003 56 FE2 4f1+ 0.0006 0.0164 -0.0079 0.0011 -0.0001 -0.0088 -0.0006 0.0074 0.0004 0.0037 57 FE2 4f2+ -0.0060 -0.0110 -0.0019 0.0095 0.0021 -0.0008 -0.0042 -0.0073 0.0008 -0.0011 58 FE2 4f3+ -0.0005 -0.0009 0.0017 0.0006 0.0023 -0.0031 0.0043 -0.0009 0.0073 -0.0015 59 H1 1s 0.3678 0.1644 -0.0965 0.0187 -0.2239 0.2370 0.1623 0.0556 -0.0541 0.1184 60 H1 1s -1.4675 -0.7216 0.4566 0.0131 1.1738 -1.2450 -0.9979 -0.2777 0.3000 -0.7078 61 H23 1s -0.3356 -0.2056 -0.0441 -0.1069 -0.2443 -0.0184 -0.4945 0.0115 0.0500 -0.1212 62 H23 1s 1.3873 0.8646 0.3470 0.5650 1.3048 0.2888 2.6833 -0.0003 -0.4225 0.8209 63 O1 1s -0.0214 0.0039 -0.0153 0.0090 -0.0173 0.0578 0.3021 0.0065 0.0440 -0.1068 64 O1 1s 0.1212 0.1248 -0.0901 0.0363 -0.2053 0.3894 0.9713 0.0976 0.0243 -0.1943 65 O1 2px 0.0383 0.0186 -0.0057 0.0113 0.0089 -0.0140 0.0060 -0.0043 0.0102 -0.0142 66 O1 2px -0.0893 -0.0159 -0.0136 -0.0738 -0.1614 0.1514 0.0301 0.0393 -0.0806 0.1501 67 O1 2px 1.5988 0.8497 -0.5374 -0.0322 -1.3001 1.3457 1.4804 0.2606 -0.2424 0.5773 68 O1 2pz 0.0164 0.0035 0.0248 -0.0049 -0.0041 0.0069 -0.0006 -0.0273 0.0158 0.0285 69 O1 2pz -0.0787 -0.0123 -0.1752 0.0374 0.0328 -0.0427 0.0224 0.1623 -0.1646 -0.2258 70 O1 2pz -0.1783 0.2584 1.0918 0.5784 -0.4047 -1.0489 0.3887 0.1895 -1.2577 0.9918 71 O1 3d0 0.0209 -0.0285 0.0053 0.0294 0.0005 0.0270 0.0247 0.0085 -0.0054 -0.0023 72 O1 3d1+ -0.0098 0.0016 -0.0003 0.0017 0.0047 -0.0098 -0.0068 0.0042 0.0057 0.0049 73 O1 3d2+ 0.0092 -0.0170 0.0082 0.0170 0.0242 -0.0004 0.0053 -0.0003 0.0022 -0.0025 74 O23 1s 0.0288 -0.0204 -0.0778 -0.1065 0.0206 -0.3728 0.0179 -0.1332 0.2267 -0.1050 75 O23 1s -0.0807 -0.1832 -0.2320 -0.3275 -0.1160 -0.9848 -0.4451 -0.3553 0.6140 -0.3437 76 O23 2px -0.0146 -0.0388 -0.0025 0.0077 -0.0080 -0.0081 -0.0276 0.0007 -0.0011 0.0080 77 O23 2px 0.0860 0.2489 0.0153 -0.0521 0.1215 -0.0036 0.2305 -0.0197 -0.0013 0.0018 78 O23 2px 1.2826 0.6247 0.1335 0.4053 0.6306 0.1590 0.9750 -0.0553 -0.2347 0.8380 79 O23 2py 0.0445 0.0539 -0.0123 -0.0016 -0.0173 0.0196 -0.0317 0.0046 -0.0104 -0.0066 80 O23 2py -0.1072 -0.2002 0.0907 0.0605 0.2196 -0.0749 0.3746 -0.0173 0.0187 0.1173 81 O23 2py 0.9669 0.7843 0.4789 0.6280 1.2212 0.8798 2.4832 0.2761 -0.7893 0.8072 82 O23 2pz -0.0234 0.0082 0.0337 0.0430 -0.0069 0.0040 -0.0063 0.0306 0.0111 -0.0158 83 O23 2pz 0.1236 -0.0494 -0.2102 -0.2968 0.0649 -0.0305 0.0265 -0.2282 -0.1591 0.1000 84 O23 2pz -0.7763 0.4415 2.7637 1.3393 -0.4476 -1.1425 0.3220 -1.3422 -3.0765 -0.2186 85 O23 3d2- -0.0004 0.0443 0.0092 -0.0038 0.0416 -0.0059 0.0231 0.0007 -0.0017 0.0063 86 O23 3d1- -0.0110 -0.0067 -0.0086 -0.0041 -0.0032 -0.0346 -0.0020 0.0301 -0.0193 0.0153 87 O23 3d0 -0.0252 0.0341 0.0020 -0.0239 0.0098 -0.0218 -0.0328 -0.0058 0.0029 0.0023 88 O23 3d1+ -0.0014 -0.0054 0.0137 0.0084 0.0052 0.0288 -0.0059 -0.0629 -0.0036 -0.0209 89 O23 3d2+ 0.0225 0.0300 -0.0148 -0.0061 -0.0301 0.0100 0.0017 0.0011 0.0013 -0.0064 90 N12 1s 0.6174 0.1541 0.9503 0.1715 0.1695 -0.0485 -0.4270 0.0915 -0.0246 0.0810 91 N12 2px 0.0416 0.2382 -0.0062 -0.1655 -0.0273 -0.0300 -0.1925 -0.4498 0.1666 0.5352 92 N12 2px -0.0774 -0.4763 0.2266 0.2948 0.0696 -0.2049 0.4919 1.3229 -0.6119 -1.1797 93 N12 2py 0.0095 -0.2763 0.1535 0.2210 -0.0388 0.1351 -0.0888 0.4426 0.0726 0.0879 94 N12 2py 0.0912 0.6216 0.0935 -0.3203 0.2122 -0.4728 0.2150 -1.4188 -0.4943 -0.2110 95 N12 2pz 0.0950 0.2332 0.0897 -0.1072 0.1915 -0.2350 0.1957 -0.2618 -0.2158 -0.4554 96 N12 2pz 0.0030 -0.4142 0.2509 0.4032 -0.2720 0.8308 -0.7698 0.9723 0.7511 1.4140 97 N3 1s -0.6546 0.5174 0.0806 0.3690 -0.0743 0.3228 0.0880 -0.0449 0.0096 0.0300 98 N3 2px -0.1124 -0.2227 -0.0475 0.0252 0.0629 -0.2941 0.1822 0.0126 -0.1092 0.3028 99 N3 2px 0.3886 0.3710 -0.0243 -0.1874 -0.1935 0.8181 -0.5410 -0.0888 0.4927 -0.6634 100 N3 2pz -0.1426 -0.0066 -0.0255 0.0668 0.0154 -0.1043 0.1424 0.0083 -0.0428 0.1308 101 N3 2pz -0.0447 0.1068 0.1866 0.1832 0.0486 0.5039 -0.4597 -0.0854 0.1935 -0.1579 102 N45 1s 0.3328 0.0248 -0.8787 0.4041 0.6809 0.2224 -0.4210 -0.0175 -0.1045 0.0127 103 N45 2px 0.0106 0.3020 -0.1012 -0.1715 -0.0030 -0.1785 -0.1700 0.3795 -0.2317 -0.0117 104 N45 2px -0.0251 -0.5953 0.0236 0.4566 0.1619 0.6144 0.3748 -1.1521 0.7593 -0.1019 105 N45 2py 0.0044 -0.3390 -0.0371 0.1681 0.0707 0.2923 -0.0841 -0.3038 -0.2835 0.0107 106 N45 2py 0.1332 0.6343 -0.3073 -0.3743 0.0330 -0.6658 0.0485 1.0279 1.1114 0.0038 107 N45 2pz -0.0749 -0.2331 0.1289 -0.0321 -0.2125 0.2030 -0.1608 -0.1218 -0.5385 0.0240 108 N45 2pz 0.1195 0.3062 -0.1030 -0.1390 0.0753 -0.5961 0.5759 0.3674 1.8835 -0.1669 109 N6 1s -0.2326 -0.0489 0.0984 -0.7554 0.3391 0.4089 0.0947 0.1815 -0.0616 0.0768 110 N6 2px 0.0136 -0.1321 0.0434 0.1291 -0.0177 -0.0157 0.0454 -0.0818 0.1278 -0.0985 111 N6 2px 0.0112 0.2893 -0.0617 -0.0281 -0.0949 -0.1639 -0.1424 0.1513 -0.5492 0.2803 112 N6 2pz 0.0392 0.2083 -0.0927 0.0160 -0.1290 -0.0984 -0.1298 0.1029 -0.2133 0.1147 113 N6 2pz -0.0248 -0.3390 0.1021 0.1730 0.0975 0.1312 0.3823 -0.4168 0.7998 -0.4032 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0085 -0.0538 0.0029 -0.0079 0.0019 -0.0089 -0.0210 0.0234 0.5714 -1.6142 2 FE1 1s 0.0094 0.0467 0.0025 -0.0300 -0.0226 -0.0224 -0.0194 0.0204 0.5766 -1.6821 3 FE1 1s -0.0299 -0.1643 -0.0024 0.0555 0.0444 0.0288 0.0096 -0.0089 -0.3488 1.0922 4 FE1 1s 0.3879 1.4690 0.0045 -0.2074 -0.1443 -0.0338 0.0032 -0.1258 0.2864 -1.0626 5 FE1 1s -0.0580 -0.2068 0.2657 -1.5717 0.1116 -0.2263 0.3549 1.3715 0.1482 -0.0533 6 FE1 1s -0.0113 0.0171 0.0431 -0.1489 0.0765 0.0631 0.0982 0.1034 0.0181 -0.3368 7 FE1 2px -0.0204 -0.0096 0.4139 0.0642 -0.8102 0.8176 0.1899 0.0935 0.0016 -0.0021 8 FE1 2px -0.0120 -0.0048 0.2800 0.0438 -0.5583 0.5645 0.1357 0.0746 0.0012 -0.0018 9 FE1 2px 0.0086 0.0024 -0.1579 -0.0252 0.3352 -0.3411 -0.0857 -0.0670 -0.0006 0.0016 10 FE1 2px -0.0190 -0.1239 -0.1521 -0.0106 -0.2437 0.2651 0.7435 0.3011 -0.0043 0.0014 11 FE1 2px 0.0855 0.3180 0.5402 0.1516 0.0581 -0.0097 -1.6030 3.1356 -0.0349 0.0601 12 FE1 2pz -0.0022 0.0244 0.0005 0.8072 0.7029 0.6299 0.0239 -0.0420 -0.0044 0.0094 13 FE1 2pz -0.0022 0.0062 0.0006 0.5570 0.4888 0.4388 0.0173 -0.0327 -0.0079 0.0191 14 FE1 2pz 0.0037 0.0177 0.0001 -0.3430 -0.3002 -0.2707 -0.0116 0.0273 0.0147 -0.0492 15 FE1 2pz -0.1319 -0.3130 -0.0552 0.6993 0.2594 0.2367 0.0473 -0.0584 0.0510 0.5141 16 FE1 2pz -0.1812 -0.9160 -0.1131 0.4148 -0.2010 -0.1644 -0.2440 -0.4520 -0.1038 0.5112 17 FE1 3d0 0.0018 0.0025 -0.0006 0.0041 0.0011 0.0013 0.0011 -0.0010 0.0032 0.0090 18 FE1 3d0 -0.0193 -0.0482 0.0090 -0.0470 0.0116 0.0083 -0.0078 0.0113 -0.0341 -0.0468 19 FE1 3d0 0.3998 1.1134 -0.0223 -0.0963 -0.1910 -0.1002 0.0354 -0.2507 -0.0144 -0.3542 20 FE1 3d1+ -0.0014 0.0031 -0.0021 -0.0001 -0.0002 0.0009 -0.0048 0.0030 0.0001 -0.0002 21 FE1 3d1+ 0.0181 -0.0354 0.0229 0.0009 -0.0009 -0.0038 0.0152 -0.0222 -0.0009 0.0019 22 FE1 3d1+ -0.4081 0.0956 -0.0063 -0.0014 0.1030 -0.1177 0.1272 -0.5828 0.0055 -0.0106 23 FE1 3d2+ -0.0042 -0.0009 -0.0002 0.0000 -0.0003 0.0006 -0.0005 -0.0037 0.0000 -0.0002 24 FE1 3d2+ 0.0370 0.0149 -0.0093 -0.0019 0.0020 -0.0030 0.0085 0.0134 0.0008 0.0004 25 FE1 3d2+ -0.5147 0.0912 0.1977 0.0659 -0.0570 0.0935 -0.4588 0.7229 -0.0126 0.0026 26 FE1 4f0 -0.0003 0.0002 -0.0009 0.0066 -0.0003 -0.0012 -0.0006 0.0007 0.0053 0.0005 27 FE1 4f1+ -0.0001 -0.0019 -0.0035 -0.0005 0.0000 -0.0001 0.0034 -0.0004 -0.0001 0.0002 28 FE1 4f2+ 0.0006 0.0034 0.0019 0.0005 0.0014 -0.0017 -0.0019 0.0042 0.0000 0.0000 29 FE1 4f3+ -0.0001 -0.0021 0.0002 -0.0021 -0.0018 -0.0018 -0.0010 0.0001 0.0019 -0.0038 30 FE2 1s -0.0095 -0.0489 -0.0031 0.0153 -0.0039 -0.0049 -0.0062 0.0193 1.6209 0.5775 31 FE2 1s 0.0150 0.0217 -0.0091 0.0421 -0.0211 -0.0207 -0.0034 0.0178 1.6767 0.6155 32 FE2 1s -0.0429 -0.1008 0.0144 -0.0709 0.0331 0.0312 -0.0013 -0.0087 -1.0661 -0.4174 33 FE2 1s 0.2248 1.0838 -0.0297 0.2037 -0.0236 -0.0351 0.0616 0.0829 0.9738 0.4358 34 FE2 1s 0.1262 0.4467 -0.3243 1.6395 -0.4265 -0.1233 -0.4227 -1.2791 -0.6286 0.2929 35 FE2 1s -0.0322 -0.1706 -0.0342 0.1171 0.0211 0.0392 -0.0071 -0.1945 0.0721 0.2863 36 FE2 2px 0.1162 -0.0202 1.1339 0.1267 0.1968 -0.3978 0.1242 -0.1658 0.0021 0.0007 37 FE2 2px 0.0385 -0.0069 0.7783 0.0858 0.1388 -0.2774 0.0877 -0.1297 0.0017 0.0005 38 FE2 2px 0.0625 -0.0106 -0.4614 -0.0490 -0.0899 0.1735 -0.0517 0.1077 -0.0015 -0.0003 39 FE2 2px -0.5119 0.1080 0.2003 0.0015 0.2235 -0.3174 0.6529 -0.4369 0.0093 -0.0033 40 FE2 2px -0.1450 0.0150 0.1450 -0.0740 -0.2994 0.3372 -2.1718 -2.7745 0.0216 -0.0407 41 FE2 2pz -0.0155 -0.0056 -0.1929 0.9330 -0.5818 -0.5436 -0.0274 -0.0167 0.0036 0.0003 42 FE2 2pz -0.0056 0.0020 -0.1350 0.6488 -0.4086 -0.3812 -0.0201 -0.0128 0.0154 0.0035 43 FE2 2pz -0.0070 -0.0139 0.0852 -0.4069 0.2574 0.2389 0.0139 0.0114 -0.0444 -0.0164 44 FE2 2pz 0.0223 0.1811 -0.1285 0.7751 -0.1984 -0.1954 0.0084 -0.0168 0.3133 0.3599 45 FE2 2pz 0.2114 0.7251 -0.0880 0.3820 0.0182 0.1301 -0.1148 -0.5948 0.0681 0.4148 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0015 0.0011 0.0000 0.0010 -0.0053 -0.0087 47 FE2 3d0 -0.0006 -0.0450 -0.0025 0.0432 0.0102 0.0127 -0.0046 -0.0073 0.0162 0.0593 48 FE2 3d0 -0.1006 0.6299 -0.0506 0.1077 -0.0479 -0.1473 0.1491 0.1324 0.2614 0.2540 49 FE2 3d1+ 0.0056 -0.0010 0.0012 0.0002 -0.0020 0.0022 0.0019 -0.0012 0.0000 -0.0001 50 FE2 3d1+ -0.0359 0.0056 -0.0169 -0.0030 0.0138 -0.0146 -0.0053 -0.0089 0.0001 0.0000 51 FE2 3d1+ -0.4712 0.1872 0.1238 0.0077 0.0600 -0.0675 -0.3840 -0.5848 0.0040 -0.0104 52 FE2 3d2+ 0.0035 -0.0007 0.0006 0.0000 0.0002 -0.0006 0.0010 0.0018 0.0000 0.0001 53 FE2 3d2+ -0.0204 0.0081 -0.0102 -0.0005 0.0026 0.0002 -0.0035 -0.0094 -0.0002 -0.0004 54 FE2 3d2+ -0.2306 -0.0980 0.1671 -0.0221 -0.0633 0.0353 -0.4974 -0.6720 0.0075 -0.0054 55 FE2 4f0 -0.0013 -0.0012 0.0008 0.0055 0.0015 0.0005 0.0008 -0.0004 -0.0024 0.0048 56 FE2 4f1+ 0.0029 -0.0004 -0.0028 0.0012 0.0005 -0.0024 0.0024 0.0002 0.0001 0.0001 57 FE2 4f2+ -0.0024 0.0001 0.0004 -0.0011 0.0023 -0.0013 0.0020 0.0034 0.0002 0.0000 58 FE2 4f3+ -0.0012 -0.0025 0.0002 0.0019 -0.0012 -0.0015 -0.0003 0.0003 0.0036 0.0004 59 H1 1s -0.0451 0.2677 0.0064 -0.0006 -0.0186 -0.0185 0.0589 0.0078 0.0034 -0.0019 60 H1 1s 0.2200 -1.6663 0.2921 0.0375 0.0193 0.2405 -1.0346 0.0340 -0.1419 0.0739 61 H23 1s 0.1960 0.3613 -0.0184 -0.0033 -0.0341 -0.0258 -0.0313 -0.0290 0.0057 -0.0011 62 H23 1s -1.1639 -2.4277 -0.1996 -0.0401 0.3660 0.0828 0.8286 0.0979 -0.2676 0.1226 63 O1 1s 0.1578 0.0851 -0.0727 -0.0143 0.0247 -0.0213 0.1702 -0.0191 -0.0439 0.0222 64 O1 1s 0.4399 0.4276 -0.2883 -0.0495 0.1317 -0.0766 0.6190 -0.0545 -0.1188 0.0668 65 O1 2px 0.0060 -0.0206 0.0272 0.0028 -0.0135 0.0050 -0.0016 0.0027 -0.0139 0.0063 66 O1 2px -0.0533 0.2991 -0.1093 -0.0050 -0.0112 -0.0761 0.1065 -0.0094 0.1373 -0.0719 67 O1 2px -0.0477 1.6221 -0.6744 -0.0759 0.0667 -0.4616 2.9611 -0.2122 0.1913 -0.1004 68 O1 2pz 0.0208 -0.0009 -0.0033 0.0049 -0.0002 0.0023 0.0044 0.0022 -0.0047 -0.0087 69 O1 2pz -0.1427 0.0154 0.0419 0.0298 0.0470 -0.0674 -0.0176 -0.0286 0.0466 0.0998 70 O1 2pz 0.6026 0.0815 -0.0867 0.0868 -0.1121 0.0558 -0.1729 -1.7833 -0.1237 -0.2843 71 O1 3d0 0.0118 0.0086 -0.0014 -0.0001 -0.0079 -0.0064 -0.0034 0.0018 0.0014 -0.0025 72 O1 3d1+ 0.0036 0.0024 0.0010 -0.0054 0.0035 -0.0005 0.0010 0.0265 -0.0103 -0.0193 73 O1 3d2+ -0.0044 -0.0229 0.0039 -0.0013 -0.0003 0.0034 0.0062 -0.0013 -0.0087 0.0042 74 O23 1s -0.1248 0.2091 0.0681 -0.0072 -0.0166 0.0206 -0.1220 -0.0126 -0.0902 0.0428 75 O23 1s -0.2300 0.8330 0.2832 -0.0080 -0.0432 0.1410 -0.4758 -0.0494 -0.2468 0.1333 76 O23 2px -0.0057 0.0150 0.0098 0.0021 -0.0021 0.0043 0.0322 -0.0061 0.0139 -0.0068 77 O23 2px -0.0300 -0.2178 -0.0148 -0.0122 0.0648 0.0420 -0.2068 0.0447 -0.1364 0.0737 78 O23 2px -1.1430 -1.4965 -0.5255 -0.0761 0.3871 -0.1347 2.8802 -0.2137 -0.1685 0.0559 79 O23 2py 0.0281 0.0245 0.0261 0.0058 -0.0046 0.0145 -0.0181 0.0054 0.0239 -0.0105 80 O23 2py -0.2606 -0.3824 -0.0816 -0.0339 0.1219 0.0306 0.2074 -0.0193 -0.2351 0.1194 81 O23 2py -0.4963 -2.3146 -0.3414 -0.0631 0.4507 0.0870 1.5201 0.0109 -0.2990 0.1403 82 O23 2pz -0.0306 0.0096 0.0026 0.0104 0.0034 -0.0001 -0.0037 0.0010 -0.0091 -0.0166 83 O23 2pz 0.2157 -0.0715 -0.0562 0.0480 -0.0617 0.0560 0.0083 -0.0102 0.0915 0.1929 84 O23 2pz -0.3286 0.7171 0.0244 0.3997 -0.0558 0.0497 0.0460 1.2245 -0.3020 -0.4926 85 O23 3d2- -0.0040 -0.0393 -0.0121 -0.0032 0.0097 -0.0016 0.0088 0.0022 -0.0149 0.0070 86 O23 3d1- 0.0102 0.0006 -0.0064 0.0102 -0.0062 0.0026 0.0041 0.0143 0.0177 0.0342 87 O23 3d0 -0.0081 0.0112 -0.0021 0.0001 -0.0143 -0.0143 0.0056 -0.0024 0.0030 -0.0049 88 O23 3d1+ -0.0118 0.0036 0.0069 0.0090 0.0098 -0.0125 -0.0026 0.0198 0.0098 0.0194 89 O23 3d2+ 0.0141 0.0153 -0.0164 0.0001 0.0035 -0.0071 0.0312 -0.0019 0.0086 -0.0045 90 N12 1s 0.0379 0.0470 0.0117 -0.0233 -0.0166 -0.0216 -0.0627 0.1392 -0.0005 -0.0002 91 N12 2px -0.1654 0.0079 0.0524 0.0060 -0.0284 0.0396 -0.0938 0.0941 0.0003 -0.0012 92 N12 2px 0.5478 0.0285 -0.2482 0.0128 0.0984 -0.1144 0.5940 -0.5396 0.0187 -0.0662 93 N12 2py 0.0318 -0.0837 -0.0109 -0.0033 0.0136 0.0042 0.0147 0.0279 0.0031 0.0003 94 N12 2py -0.1275 0.4265 0.0274 0.1093 -0.0626 0.0678 0.0067 -0.1914 0.0193 -0.1237 95 N12 2pz 0.0834 0.0970 0.0057 0.0243 0.0056 -0.0104 -0.0298 0.0071 0.0057 0.0120 96 N12 2pz -0.1934 -0.3747 -0.0575 -0.0275 0.0251 0.1398 0.2702 -0.1430 -0.0030 -0.1314 97 N3 1s -0.0361 -0.0103 -0.0120 -0.0255 -0.0225 -0.0123 0.0465 -0.1510 0.0003 0.0023 98 N3 2px 0.0008 0.1291 0.0143 -0.0042 -0.0342 0.0179 -0.0144 0.0278 0.0000 -0.0033 99 N3 2px -0.0965 -0.4511 -0.0697 -0.0662 0.0395 -0.0381 0.2365 -0.2364 -0.0172 0.0780 100 N3 2pz -0.0174 0.0232 -0.0109 -0.0045 -0.0126 0.0010 0.0317 -0.0664 0.0023 0.0048 101 N3 2pz -0.0598 -0.0211 0.0897 0.0452 0.1028 0.0030 -0.2546 0.3889 -0.0047 -0.0564 102 N45 1s -0.0451 0.0583 -0.0090 0.0258 -0.0168 -0.0012 -0.0770 -0.1206 0.0157 -0.0033 103 N45 2px -0.5368 0.0535 0.0689 0.0009 0.0012 -0.0021 -0.0929 -0.0891 0.0029 -0.0023 104 N45 2px 1.2093 -0.0279 -0.2447 -0.0583 0.0636 -0.0337 0.6105 0.4533 0.0542 0.0424 105 N45 2py 0.0347 -0.0420 -0.0106 0.0050 0.0116 0.0034 0.0103 -0.0076 0.0024 -0.0051 106 N45 2py -0.1283 0.1964 0.0904 -0.1134 0.0229 -0.0337 0.0962 0.1120 0.1038 0.0781 107 N45 2pz -0.2684 -0.0171 0.0060 0.0336 0.0065 -0.0185 0.0276 0.0151 -0.0030 0.0095 108 N45 2pz 0.5621 0.1066 -0.0575 -0.0309 -0.1110 0.0308 -0.2072 -0.1352 -0.0438 -0.0823 109 N6 1s 0.0664 0.0326 0.0043 0.0186 0.0016 -0.0148 0.0930 0.1345 0.0068 0.0012 110 N6 2px -0.2644 0.0865 0.0222 -0.0005 0.0033 -0.0138 -0.0320 -0.0416 -0.0017 0.0012 111 N6 2px 0.5638 -0.2802 -0.0565 0.0636 0.0113 -0.0246 0.3261 0.2433 -0.0592 -0.0356 112 N6 2pz 0.3321 -0.1176 -0.0106 0.0145 -0.0227 0.0203 -0.0552 -0.0436 -0.0011 0.0048 113 N6 2pz -0.8160 0.3311 0.0381 0.0060 0.0818 -0.1473 0.3572 0.2944 -0.0248 -0.0390 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1756 -0.0445 -0.0722 2 FE1 1s 0.1859 -0.0548 -0.0937 3 FE1 1s -0.1161 0.0511 0.0873 4 FE1 1s 0.4735 -0.1737 -0.4103 5 FE1 1s -8.9211 -1.7429 6.9315 6 FE1 1s -0.9027 0.1849 5.0459 7 FE1 2px 0.0176 -0.0015 -0.0023 8 FE1 2px 0.0147 -0.0011 -0.0019 9 FE1 2px -0.0132 0.0002 0.0016 10 FE1 2px 0.0716 -0.0200 -0.0220 11 FE1 2px 0.2817 0.1985 0.0174 12 FE1 2pz 0.0576 0.0167 -0.0017 13 FE1 2pz 0.0449 0.0143 -0.0015 14 FE1 2pz -0.0369 -0.0147 0.0029 15 FE1 2pz 0.0723 0.0122 -0.1129 16 FE1 2pz 4.1252 0.4989 -3.8096 17 FE1 3d0 -0.0022 -0.0002 0.0008 18 FE1 3d0 0.0104 0.0091 -0.0013 19 FE1 3d0 0.1814 -0.1641 -0.2328 20 FE1 3d1+ 0.0002 0.0003 0.0000 21 FE1 3d1+ -0.0030 -0.0010 -0.0011 22 FE1 3d1+ -0.0700 -0.0447 0.0080 23 FE1 3d2+ -0.0012 -0.0001 0.0006 24 FE1 3d2+ 0.0085 0.0006 -0.0032 25 FE1 3d2+ -0.0097 0.0283 0.0348 26 FE1 4f0 0.0011 0.0010 0.0001 27 FE1 4f1+ -0.0005 -0.0003 -0.0002 28 FE1 4f2+ 0.0004 0.0002 0.0001 29 FE1 4f3+ 0.0028 0.0009 -0.0007 30 FE2 1s -0.0944 -0.0352 0.0255 31 FE2 1s -0.1056 -0.0461 0.0381 32 FE2 1s 0.0724 0.0472 -0.0417 33 FE2 1s -0.5301 -0.1880 0.3705 34 FE2 1s 8.7607 -0.2114 -7.2249 35 FE2 1s 1.0475 1.7460 -4.7385 36 FE2 2px -0.0018 -0.0054 -0.0036 37 FE2 2px -0.0017 -0.0048 -0.0028 38 FE2 2px 0.0024 0.0051 0.0018 39 FE2 2px 0.0030 -0.0568 -0.0099 40 FE2 2px -0.3385 0.0042 0.0160 41 FE2 2pz 0.0344 -0.0086 -0.0066 42 FE2 2pz 0.0280 -0.0062 -0.0064 43 FE2 2pz -0.0270 0.0035 0.0100 44 FE2 2pz 0.0806 0.0917 -0.1191 45 FE2 2pz 4.2299 0.3547 -3.9481 46 FE2 3d0 0.0016 0.0000 -0.0020 47 FE2 3d0 -0.0108 0.0103 0.0122 48 FE2 3d0 -0.0967 -0.2141 0.1099 49 FE2 3d1+ -0.0003 -0.0007 0.0003 50 FE2 3d1+ 0.0017 0.0033 -0.0024 51 FE2 3d1+ -0.0710 -0.0249 0.0086 52 FE2 3d2+ -0.0007 0.0001 0.0004 53 FE2 3d2+ 0.0036 -0.0005 -0.0023 54 FE2 3d2+ -0.0879 0.0149 0.0109 55 FE2 4f0 0.0012 -0.0007 0.0000 56 FE2 4f1+ 0.0002 -0.0003 0.0000 57 FE2 4f2+ 0.0007 -0.0001 -0.0001 58 FE2 4f3+ -0.0023 0.0013 0.0006 59 H1 1s 0.0024 -0.0082 -0.0004 60 H1 1s -0.0468 0.1689 0.0418 61 H23 1s 0.0014 -0.0152 0.0021 62 H23 1s 0.0392 0.2224 0.0233 63 O1 1s 0.0118 0.0253 0.0003 64 O1 1s 0.0406 0.0406 -0.0042 65 O1 2px -0.0025 -0.0032 0.0011 66 O1 2px 0.0214 -0.0027 -0.0136 67 O1 2px 0.0841 -0.4948 -0.1049 68 O1 2pz -0.0030 0.0006 -0.0030 69 O1 2pz 0.0280 -0.0033 0.0179 70 O1 2pz 0.3106 0.0506 -0.5927 71 O1 3d0 0.0000 0.0014 0.0004 72 O1 3d1+ 0.0045 -0.0013 0.0022 73 O1 3d2+ -0.0005 0.0014 0.0011 74 O23 1s -0.0033 0.0686 0.0157 75 O23 1s -0.0038 0.1473 0.0401 76 O23 2px -0.0011 0.0019 0.0006 77 O23 2px 0.0019 0.0090 0.0029 78 O23 2px 0.0015 0.2077 0.0630 79 O23 2py 0.0007 0.0063 -0.0007 80 O23 2py -0.0002 -0.0115 0.0106 81 O23 2py 0.1210 0.5365 0.0496 82 O23 2pz -0.0041 0.0013 -0.0064 83 O23 2pz 0.0472 -0.0050 0.0382 84 O23 2pz 1.0691 0.2164 -1.1755 85 O23 3d2- -0.0030 0.0034 0.0022 86 O23 3d1- 0.0000 0.0045 -0.0046 87 O23 3d0 0.0001 0.0015 0.0000 88 O23 3d1+ -0.0018 0.0015 -0.0013 89 O23 3d2+ -0.0028 -0.0031 0.0002 90 N12 1s 0.1729 0.0760 0.0065 91 N12 2px 0.0210 0.0228 0.0176 92 N12 2px -0.0675 -0.1500 -0.1207 93 N12 2py 0.0293 0.0333 0.0266 94 N12 2py -0.1178 -0.2154 -0.1674 95 N12 2pz 0.0963 0.0253 -0.0078 96 N12 2pz -0.5627 -0.1048 0.1419 97 N3 1s 0.0959 0.0314 -0.0065 98 N3 2px -0.0016 -0.0150 -0.0103 99 N3 2px 0.0122 0.0872 0.0870 100 N3 2pz 0.0598 0.0134 -0.0058 101 N3 2pz -0.2887 -0.0396 0.0853 102 N45 1s -0.1534 0.0838 0.0187 103 N45 2px -0.0168 0.0258 -0.0069 104 N45 2px 0.0904 -0.1791 0.0433 105 N45 2py -0.0238 0.0395 -0.0126 106 N45 2py 0.0994 -0.2626 0.0787 107 N45 2pz 0.0731 -0.0255 -0.0114 108 N45 2pz -0.4945 0.0977 0.1655 109 N6 1s -0.0532 0.0408 0.0094 110 N6 2px 0.0073 -0.0245 0.0087 111 N6 2px -0.0092 0.1502 -0.0514 112 N6 2pz 0.0289 -0.0056 -0.0089 113 N6 2pz -0.2005 0.0201 0.0910 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9841 1.9739 1.9715 1.9708 1.9638 1.0961 1 FE1 2py 0.0670 0.0333 -0.0007 0.0811 0.0017 -0.0081 0.0075 0.0126 -0.0044 -0.0004 2 FE1 2py 0.4399 0.2197 -0.0042 0.5398 0.0115 -0.0557 0.0518 0.0869 -0.0304 -0.0029 3 FE1 2py 0.2275 0.1114 0.0154 0.3065 0.0016 -0.0211 0.0245 0.0414 -0.0115 -0.0024 4 FE1 2py 0.0283 -0.0112 0.0046 -0.0074 0.0295 0.0097 -0.0327 -0.0537 0.0708 -0.0013 5 FE1 2py 0.1354 0.0958 -0.1095 -0.1789 -0.0509 -0.0077 0.0042 0.0025 -0.0245 0.0017 6 FE1 3d2- 0.0099 0.0096 -0.0238 -0.0171 0.0018 0.0185 0.0240 0.0428 -0.0205 0.0026 7 FE1 3d2- 0.0192 0.0140 -0.0254 -0.0263 -0.0016 0.0180 0.0140 0.0255 -0.0166 0.0026 8 FE1 3d2- 0.0382 0.0008 -0.0488 -0.0432 0.0713 -0.0500 0.0041 0.0067 0.0173 0.0064 9 FE1 3d1- 0.0112 0.0174 -0.0319 -0.0252 -0.0010 -0.0316 0.0258 0.0445 -0.0070 -0.1612 10 FE1 3d1- 0.0258 0.0245 -0.0371 -0.0392 -0.0032 -0.0232 0.0141 0.0231 -0.0122 -0.0541 11 FE1 3d1- 0.1167 0.0842 -0.0922 -0.1587 -0.0594 0.0010 0.0234 0.0368 -0.0639 0.0134 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0015 -0.0008 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0012 -0.0009 -0.0018 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0230 -0.0809 -0.0481 0.0153 -0.0555 -0.0060 -0.0006 -0.0005 0.0146 -0.0003 16 FE2 2py 0.1515 -0.5348 -0.3195 0.1017 -0.3741 -0.0413 -0.0043 -0.0033 0.1022 -0.0025 17 FE2 2py 0.0764 -0.2738 -0.1523 0.0531 -0.2009 -0.0124 0.0000 -0.0002 0.0325 0.0011 18 FE2 2py 0.0456 -0.0200 -0.0216 -0.0417 0.0611 0.0247 0.0132 0.0376 -0.1352 0.0106 19 FE2 2py 0.0043 -0.1011 -0.0368 0.0394 0.2532 -0.0394 -0.0158 -0.0204 0.0409 0.0010 20 FE2 3d2- 0.0019 -0.0078 -0.0125 0.0064 0.0375 0.0454 -0.0068 0.0021 0.1010 -0.7290 21 FE2 3d2- -0.0005 -0.0122 -0.0107 0.0085 0.0429 0.0294 -0.0049 -0.0007 0.0624 -0.1745 22 FE2 3d2- 0.0633 0.0088 -0.0604 -0.0688 0.0522 0.0088 -0.0016 0.0121 0.0325 0.0139 23 FE2 3d1- 0.0028 0.0112 0.0260 -0.0060 -0.0616 0.0500 -0.0024 -0.0099 -0.1194 -0.5094 24 FE2 3d1- 0.0012 0.0197 0.0246 -0.0081 -0.0724 0.0326 0.0015 -0.0017 -0.0714 -0.1227 25 FE2 3d1- 0.0320 0.0850 -0.0022 -0.0711 -0.1794 0.0535 0.0123 0.0369 -0.0981 0.0199 26 FE2 4f3- 0.0000 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0016 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0005 -0.0011 0.0005 -0.0024 0.0015 0.0003 0.0007 0.0021 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0008 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0005 29 H23 1s -0.0452 0.0410 -0.1440 0.0490 0.0370 0.0661 -0.1278 -0.2422 -0.1643 0.0027 30 H23 1s -0.0831 0.0007 0.0665 0.0949 -0.1078 0.0364 -0.0538 -0.0949 -0.0873 -0.0016 31 O1 2py 0.0276 -0.0183 0.0003 -0.0036 0.0173 0.4673 0.3578 -0.0641 0.0491 0.0566 32 O1 2py 0.0131 -0.0154 0.0075 0.0078 0.0046 0.3841 0.3011 -0.0536 0.0446 0.0491 33 O1 2py -0.0823 -0.0023 0.0873 0.0870 -0.1144 0.0981 0.0854 -0.0169 -0.0054 -0.0005 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0017 0.0043 -0.0002 0.0012 0.0006 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0005 -0.0022 -0.0018 0.0004 -0.0004 0.0005 36 O23 1s 0.2776 -0.2169 0.4893 -0.1625 -0.0060 -0.0252 -0.0354 -0.0730 -0.0697 -0.0075 37 O23 1s -0.3981 0.2609 -0.5114 0.2579 -0.0837 0.0939 0.0730 0.1558 0.0861 0.0205 38 O23 2px -0.0373 0.0196 0.0361 -0.0144 -0.0429 -0.4430 0.6403 -0.1347 0.1766 -0.0533 39 O23 2px -0.0438 0.0219 0.0258 -0.0013 -0.0509 -0.3612 0.5351 -0.1118 0.1407 -0.0444 40 O23 2px 0.0144 0.0084 -0.0034 -0.0248 -0.0022 -0.0890 0.1339 -0.0485 0.0308 0.0044 41 O23 2py -0.0108 0.0047 0.0593 -0.0317 -0.0483 0.0998 -0.0580 0.6716 0.3155 0.0260 42 O23 2py -0.0501 0.0147 0.0604 0.0128 -0.0904 0.0882 -0.0502 0.5643 0.2584 0.0262 43 O23 2py -0.1363 -0.0018 0.1625 0.1333 -0.2099 0.0423 -0.0285 0.1295 0.0267 0.0049 44 O23 2pz -0.0436 -0.0769 -0.0636 0.0130 0.0946 -0.0675 0.2353 0.3696 -0.6505 -0.0278 45 O23 2pz -0.0529 -0.0946 -0.0402 0.0408 0.1221 -0.0673 0.1910 0.2962 -0.5157 -0.0241 46 O23 2pz 0.1093 0.1302 -0.0790 -0.1755 -0.2022 0.0487 0.0632 0.1023 -0.1513 0.0073 47 O23 3d2- -0.0097 0.0070 -0.0165 0.0061 0.0011 0.0063 -0.0104 -0.0098 -0.0079 0.0005 48 O23 3d1- -0.0019 -0.0048 0.0008 0.0019 0.0041 -0.0007 -0.0003 -0.0045 -0.0004 -0.0009 49 O23 3d0 0.0008 -0.0008 0.0082 -0.0023 -0.0037 -0.0011 0.0051 0.0108 0.0129 -0.0004 50 O23 3d1+ -0.0018 -0.0038 0.0001 0.0015 0.0030 0.0020 -0.0032 0.0007 -0.0010 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0098 -0.0037 -0.0010 -0.0024 -0.0006 0.0123 0.0057 0.0004 52 N12 1s 0.0740 0.0423 -0.0618 -0.0914 -0.0038 -0.0105 0.0038 0.0052 -0.0070 0.0011 53 N12 2px -0.1847 -0.1043 0.1545 0.2324 0.0072 0.0262 -0.0061 -0.0116 0.0144 -0.0039 54 N12 2px -0.1844 -0.1029 0.1598 0.2330 -0.0049 0.0339 -0.0138 -0.0126 0.0116 -0.0101 55 N12 2py -0.3146 -0.1776 0.2648 0.3965 0.0116 0.0438 -0.0173 -0.0213 0.0291 -0.0082 56 N12 2py -0.3993 -0.2241 0.3287 0.5006 0.0177 0.0498 -0.0144 -0.0212 0.0342 -0.0204 57 N12 2pz -0.2631 -0.1481 0.2202 0.3307 0.0097 0.0313 -0.0121 -0.0168 0.0206 -0.0082 58 N12 2pz -0.3104 -0.1802 0.2583 0.3942 0.0282 0.0386 -0.0204 -0.0282 0.0500 -0.0163 59 N3 2py 0.0024 0.0013 -0.0013 -0.0027 -0.0004 -0.0007 0.0000 -0.0024 0.0021 -0.0007 60 N3 2py -0.0398 -0.0239 0.0253 0.0487 0.0148 -0.0037 -0.0002 0.0047 0.0059 -0.0016 61 N45 1s 0.0135 -0.0452 -0.0277 0.0056 0.1232 -0.0148 -0.0030 -0.0032 0.0291 -0.0026 62 N45 2px -0.0346 0.1104 0.0682 -0.0116 -0.3101 0.0367 0.0084 0.0042 -0.0660 0.0022 63 N45 2px -0.0491 0.1013 0.0796 0.0068 -0.3017 0.0235 0.0097 0.0030 -0.0711 0.0045 64 N45 2py -0.0591 0.1880 0.1163 -0.0201 -0.5298 0.0598 0.0112 0.0130 -0.1212 0.0109 65 N45 2py -0.0781 0.2474 0.1460 -0.0264 -0.6806 0.0731 0.0137 0.0175 -0.1379 0.0123 66 N45 2pz 0.0491 -0.1550 -0.0956 0.0161 0.4347 -0.0434 -0.0087 -0.0066 0.0945 -0.0113 67 N45 2pz 0.0333 -0.1750 -0.0894 0.0414 0.4750 -0.0813 -0.0164 -0.0325 0.1261 -0.0105 68 N6 2py 0.0004 -0.0018 -0.0011 0.0000 0.0045 -0.0020 0.0023 0.0006 -0.0031 0.0036 69 N6 2py 0.0044 0.0319 0.0022 -0.0182 -0.0693 0.0153 0.0014 0.0041 -0.0043 0.0019 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0037 0.9990 0.9085 0.0211 0.0191 0.0179 0.0135 0.0091 0.0068 0.0062 1 FE1 2py 0.0004 0.0017 -0.0001 0.0081 0.0080 0.0176 -0.0005 -0.0350 -0.0111 -0.0321 2 FE1 2py 0.0029 0.0121 -0.0005 0.0650 0.0658 0.1449 -0.0045 -0.3098 -0.1019 -0.3003 3 FE1 2py -0.0024 -0.0053 -0.0019 -0.0207 -0.0039 -0.0350 0.0025 0.1822 0.0826 0.2368 4 FE1 2py -0.0051 -0.0324 0.0412 -0.0186 -0.1887 -0.3657 0.0105 0.3624 0.0504 0.5937 5 FE1 2py 0.0202 0.0553 -0.0061 0.0114 0.0276 0.0196 0.0029 0.0515 -0.1247 -0.0558 6 FE1 3d2- -0.8501 -0.2098 0.1163 0.0838 -0.0149 -0.0243 -0.0054 0.1693 0.1695 -0.3442 7 FE1 3d2- -0.2591 -0.0546 0.0302 -0.0642 -0.0108 0.0034 0.0048 -0.2248 -0.2155 0.6462 8 FE1 3d2- 0.0171 0.0446 0.0391 0.0846 0.0228 0.0442 -0.0070 -0.0590 -0.1356 -0.0057 9 FE1 3d1- 0.1757 -0.8481 -0.0766 -0.0609 0.0430 -0.0235 0.0044 0.1022 -0.3943 -0.1901 10 FE1 3d1- 0.0630 -0.2643 -0.0266 0.0253 -0.0649 0.0055 -0.0045 -0.1493 0.7151 0.4289 11 FE1 3d1- 0.0332 0.0997 -0.0500 -0.0396 0.1205 0.2021 -0.0027 -0.0707 0.0486 -0.2767 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0102 0.0000 0.0003 -0.0002 13 FE1 4f2- -0.0004 -0.0004 0.0000 0.0050 0.0000 0.0015 -0.0002 0.0049 -0.0036 -0.0019 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0024 0.0025 0.0061 0.0002 0.0022 -0.0137 -0.0086 15 FE2 2py -0.0003 0.0001 0.0021 0.0171 -0.0058 -0.0199 0.0001 -0.0312 -0.0227 0.0186 16 FE2 2py -0.0023 0.0010 0.0156 0.1383 -0.0466 -0.1638 0.0008 -0.2733 -0.2061 0.1714 17 FE2 2py -0.0032 -0.0005 -0.0080 -0.0394 0.0180 0.0431 0.0022 0.1733 0.1599 -0.1342 18 FE2 2py 0.0207 0.0314 -0.0456 -0.3169 0.1092 0.5052 -0.0336 0.3730 0.3236 -0.4441 19 FE2 2py 0.0039 -0.0117 0.0643 0.0619 -0.0277 0.0011 -0.0091 0.1138 -0.0363 -0.0004 20 FE2 3d2- -0.1094 0.1585 -0.4992 0.0747 0.0190 0.1032 -0.0006 0.1457 -0.0075 0.2784 21 FE2 3d2- -0.0262 0.0315 -0.1055 -0.0727 -0.0188 -0.0980 0.0006 -0.2279 0.0483 -0.5214 22 FE2 3d2- 0.0187 0.0309 0.0362 -0.0455 0.0039 -0.1120 -0.0172 -0.1062 -0.0907 -0.0803 23 FE2 3d1- 0.0912 0.0467 0.7415 0.0719 -0.0177 0.0088 -0.0046 -0.1152 0.2686 -0.0336 24 FE2 3d1- 0.0239 0.0106 0.1621 -0.0518 0.0214 -0.0150 0.0068 0.1978 -0.5250 0.0973 25 FE2 3d1- 0.0069 0.0417 -0.1210 -0.2200 0.0677 0.2075 -0.0289 0.0168 0.0769 -0.2596 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0005 0.0001 0.0009 0.0101 -0.0008 -0.0002 -0.0001 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0038 -0.0006 -0.0031 -0.0003 -0.0111 -0.0045 -0.0005 28 FE2 4f1- -0.0003 -0.0001 -0.0006 -0.0015 -0.0018 -0.0049 -0.0007 0.0088 -0.0126 -0.0039 29 H23 1s -0.0101 -0.0385 -0.0439 -0.0541 -0.5361 0.2116 -0.0084 -0.1709 0.1016 0.0060 30 H23 1s -0.0300 -0.0674 -0.0773 -0.1166 -0.6558 0.2546 -0.0181 -0.1413 0.0546 0.0157 31 O1 2py 0.0504 -0.0293 -0.0081 0.6284 -0.0879 0.1851 -0.5654 0.1959 -0.0513 -0.0159 32 O1 2py 0.0468 -0.0313 -0.0089 -0.3742 0.0696 -0.1363 0.5382 -0.2451 0.1427 0.0169 33 O1 2py -0.0103 -0.0421 -0.0431 -0.1744 0.0366 -0.0572 0.3407 -0.1944 0.1589 0.0381 34 O1 3d2- 0.0016 -0.0008 -0.0001 0.0134 0.0074 -0.0022 0.0409 -0.0574 0.1126 0.0108 35 O1 3d1- -0.0015 0.0003 0.0002 0.0092 -0.0044 -0.0080 -0.0040 0.0041 -0.0510 0.1727 36 O23 1s -0.0391 -0.0689 -0.0756 0.1805 -0.3525 0.1341 -0.0063 -1.1088 0.0143 -0.0474 37 O23 1s 0.0682 0.1108 0.0959 -0.1278 0.2618 -0.0220 -0.0079 -0.2478 -0.1313 -0.0977 38 O23 2px -0.0254 0.0659 0.0635 -0.7759 -0.4374 0.0058 -0.9000 0.0115 -0.1008 -0.0096 39 O23 2px -0.0205 0.0760 0.0608 0.3920 0.0412 0.1195 0.8420 0.0908 -0.1029 -0.0504 40 O23 2px 0.0054 0.0393 0.0277 0.2256 -0.0341 0.0575 0.5356 -0.0065 -0.0903 -0.0217 41 O23 2py 0.0563 0.0550 0.0939 0.0150 -0.9567 0.4268 0.5191 0.4256 -0.2459 -0.0795 42 O23 2py 0.0591 0.0679 0.0882 -0.1309 0.2223 -0.1077 -0.4964 -0.3462 0.0647 -0.0111 43 O23 2py -0.0094 -0.0153 -0.0424 -0.0745 0.0493 -0.0467 -0.3314 -0.4413 0.1707 0.0216 44 O23 2pz 0.0459 0.1002 -0.1671 0.2188 -0.4504 -1.0830 -0.0001 0.1147 0.0727 -0.2386 45 O23 2pz 0.0476 0.0981 -0.1376 -0.0601 0.2632 0.5933 0.0074 -0.1299 -0.1006 0.0834 46 O23 2pz 0.0299 0.0972 -0.1000 -0.1842 0.2318 0.2905 0.0103 -0.1819 -0.1128 0.1063 47 O23 3d2- -0.0002 -0.0043 -0.0035 -0.0002 -0.0551 0.0207 -0.0445 -0.1275 0.1874 0.0375 48 O23 3d1- -0.0021 -0.0052 0.0039 0.0039 -0.0113 -0.0171 0.0047 0.0327 -0.0030 0.1089 49 O23 3d0 -0.0016 0.0023 0.0034 -0.0065 0.0366 -0.0393 0.0001 -0.0989 -0.2244 -0.0457 50 O23 3d1+ 0.0005 -0.0032 0.0018 -0.0104 -0.0003 0.0012 -0.0100 0.0167 0.0607 -0.1420 51 O23 3d2+ 0.0019 0.0016 0.0020 0.0123 0.0435 -0.0171 -0.0698 0.0010 0.0228 -0.0060 52 N12 1s 0.0061 0.0196 -0.0014 0.0158 0.0044 0.0233 -0.0009 -0.0360 -0.0202 -0.0366 53 N12 2px -0.0262 -0.0553 0.0034 -0.0365 -0.0113 -0.0466 0.0107 0.0490 0.0393 0.1303 54 N12 2px -0.0297 -0.0928 -0.0086 -0.0427 -0.0413 -0.0472 -0.0131 0.0114 0.1614 0.1632 55 N12 2py -0.0342 -0.1013 0.0053 -0.0575 -0.0303 -0.0986 -0.0018 0.1108 0.1184 0.2097 56 N12 2py -0.0671 -0.1899 0.0078 -0.0406 -0.0650 -0.0840 0.0091 -0.0979 0.2067 0.3618 57 N12 2pz -0.0242 -0.0846 0.0027 -0.0352 -0.0203 -0.0639 0.0023 0.0876 0.1069 0.1553 58 N12 2pz -0.0568 -0.1559 0.0191 -0.0289 -0.0892 -0.1373 0.0019 -0.0295 0.1371 0.3618 59 N3 2py 0.0054 -0.0026 -0.0003 0.0032 -0.0052 -0.0084 0.0048 0.0130 0.0234 -0.0079 60 N3 2py -0.0080 -0.0140 0.0107 0.0118 0.0061 0.0014 -0.0093 -0.0591 -0.0352 0.0363 61 N45 1s 0.0022 -0.0017 0.0294 0.0298 -0.0127 -0.0238 0.0002 -0.0306 -0.0552 0.0352 62 N45 2px -0.0084 0.0040 -0.0820 -0.0632 0.0203 0.0400 0.0100 0.0389 0.1201 -0.1042 63 N45 2px -0.0142 -0.0041 -0.0987 -0.0135 0.0080 0.0740 0.0100 0.0067 0.1072 -0.0218 64 N45 2py -0.0134 0.0077 -0.1430 -0.1095 0.0445 0.1003 -0.0069 0.0846 0.2289 -0.1569 65 N45 2py -0.0226 0.0143 -0.2201 -0.0821 0.0174 0.0705 -0.0107 -0.1209 0.1452 -0.1473 66 N45 2pz 0.0123 -0.0053 0.1147 0.0679 -0.0284 -0.0706 0.0005 -0.0714 -0.1846 0.1133 67 N45 2pz 0.0119 -0.0221 0.1779 0.1861 -0.0497 -0.1238 0.0174 0.0704 -0.1443 0.2117 68 N6 2py 0.0006 0.0003 -0.0002 0.0012 0.0043 0.0155 0.0057 0.0090 0.0105 0.0122 69 N6 2py 0.0010 0.0104 -0.0226 -0.0282 0.0013 -0.0306 -0.0029 -0.0669 -0.0183 -0.0556 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0263 -0.0095 -0.0502 0.0327 -0.0024 0.0137 -0.0023 -0.0010 0.0008 -0.0273 2 FE1 2py 0.2460 -0.0926 -0.4824 0.3260 -0.0258 0.1368 -0.0150 -0.0082 0.0091 -0.2981 3 FE1 2py -0.2063 0.0763 0.4532 -0.3652 0.0292 -0.1604 0.0325 0.0126 -0.0101 0.3618 4 FE1 2py -0.2836 0.0194 0.6017 0.2298 0.5543 -0.2134 0.1853 0.0304 0.0168 -0.4159 5 FE1 2py -0.1808 -0.1135 0.1744 0.0426 -0.2828 0.0605 -0.0357 -0.0047 -0.0001 0.0106 6 FE1 3d2- 0.0176 -0.3288 0.0761 -0.0572 0.0281 0.0344 0.0056 -0.0030 0.0042 -0.1497 7 FE1 3d2- 0.0526 0.6889 -0.1475 0.0957 0.0395 -0.0504 -0.0427 0.0005 -0.0112 0.3574 8 FE1 3d2- 0.0119 0.0332 -0.1063 -0.0675 -0.0044 0.0262 -0.0324 -0.0165 0.0065 -0.2749 9 FE1 3d1- -0.3069 -0.0169 -0.1561 0.0499 0.0327 -0.0362 0.0301 0.0069 -0.0013 0.0774 10 FE1 3d1- 0.6514 0.1500 0.2720 -0.1518 0.0913 0.1289 -0.1221 -0.0269 -0.0003 -0.1695 11 FE1 3d1- -0.0084 -0.0530 -0.0712 -0.2087 -0.1281 0.0609 0.0911 0.0263 -0.0050 0.3600 12 FE1 4f3- -0.0002 0.0001 0.0005 0.0003 -0.0009 0.0004 0.0016 0.0035 -0.0617 -0.0002 13 FE1 4f2- -0.0034 0.0122 0.0002 -0.0284 0.0146 0.0099 -0.0300 -0.0056 -0.0025 0.0520 14 FE1 4f1- 0.0198 0.0002 0.0167 -0.0609 0.0024 0.0347 -0.0519 -0.0121 -0.0008 -0.0522 15 FE2 2py -0.0112 -0.0421 0.0326 0.0244 0.0126 -0.0137 -0.0113 -0.0013 -0.0006 0.0173 16 FE2 2py -0.1032 -0.3959 0.3065 0.2402 0.1235 -0.1433 -0.1100 -0.0115 -0.0057 0.1896 17 FE2 2py 0.0857 0.3515 -0.2973 -0.2727 -0.1335 0.1681 0.1411 0.0166 0.0070 -0.2284 18 FE2 2py 0.1771 0.4566 -0.3834 0.2240 -0.1595 0.4479 0.2968 0.0659 0.0065 0.4078 19 FE2 2py 0.1885 0.0777 -0.1837 0.0180 -0.0046 -0.3463 -0.1322 -0.0242 -0.0019 -0.0664 20 FE2 3d2- -0.0278 -0.2505 -0.2554 -0.0493 0.0405 -0.0259 -0.0170 0.0045 -0.0019 0.1282 21 FE2 3d2- -0.0207 0.5424 0.5543 0.0891 -0.0639 0.1747 0.0335 -0.0135 0.0040 -0.3081 22 FE2 3d2- 0.0023 -0.0493 0.0826 -0.0553 0.0144 -0.0122 -0.0740 0.0013 -0.0063 0.2683 23 FE2 3d1- -0.3751 0.1217 -0.1329 -0.0349 0.0466 0.0426 -0.0206 -0.0008 -0.0011 0.0677 24 FE2 3d1- 0.8108 -0.3083 0.1977 0.1105 -0.1545 -0.2873 0.0707 0.0082 0.0040 -0.1629 25 FE2 3d1- -0.0178 0.1084 0.0181 0.2056 -0.0717 0.1731 -0.0586 0.0050 -0.0071 0.3665 26 FE2 4f3- 0.0005 0.0000 0.0057 0.0039 -0.0015 -0.0004 0.0111 -0.0631 -0.0112 -0.0129 27 FE2 4f2- -0.0086 -0.0154 0.0093 0.0251 0.0049 -0.0360 0.0014 0.0080 0.0039 0.0434 28 FE2 4f1- -0.0024 0.0169 -0.0215 -0.0469 0.0120 0.0143 -0.0362 0.0057 0.0035 0.0125 29 H23 1s -0.0569 -0.1762 -0.0188 0.3850 -0.0417 -0.0754 0.0423 0.0071 -0.0008 0.0160 30 H23 1s -0.0403 -0.1076 0.0168 0.2379 0.0428 0.0189 0.0891 0.0159 0.0005 0.0260 31 O1 2py 0.0122 0.1841 0.0814 0.0571 -0.0016 0.0264 -0.0658 0.0313 0.0623 0.0035 32 O1 2py -0.0124 -0.3321 -0.1458 -0.1632 0.0024 -0.0420 0.1152 -0.0586 -0.1119 -0.0103 33 O1 2py -0.0010 -0.1657 -0.0610 -0.0794 0.0986 0.1136 -0.0301 0.0995 0.1341 0.0223 34 O1 3d2- -0.0112 -0.2000 -0.1039 -0.2324 0.0789 0.1314 -0.3448 0.2738 0.4348 0.0529 35 O1 3d1- -0.1352 -0.0005 -0.1022 -0.0012 -0.0477 0.1196 -0.0299 0.4358 -0.3347 -0.7177 36 O23 1s -0.0243 0.0271 0.0147 -0.5272 -0.4673 -0.5208 0.5619 0.1287 0.0283 -0.0175 37 O23 1s -0.0513 -0.0814 0.0587 -0.1970 -0.4391 -0.6022 0.7298 0.1674 0.0394 -0.0479 38 O23 2px -0.0063 -0.1899 -0.0755 -0.1851 0.0557 0.0394 -0.0593 0.0685 0.1146 -0.0161 39 O23 2px -0.0125 0.1072 0.1062 0.5409 -0.1264 -0.1683 0.1741 -0.1105 -0.2015 0.0319 40 O23 2px -0.0248 0.0677 0.0390 0.1013 0.0110 0.0137 0.0246 0.1969 0.2437 0.0139 41 O23 2py 0.0183 0.0643 0.0337 -0.1853 0.0945 0.1327 -0.1698 -0.0844 -0.0772 -0.0123 42 O23 2py -0.0509 -0.5127 -0.1093 0.5770 -0.2158 -0.3875 0.4141 0.1724 0.1398 0.0216 43 O23 2py -0.0531 -0.2075 -0.0592 0.0209 0.2154 0.2161 0.1338 -0.0897 -0.1439 0.0722 44 O23 2pz -0.0368 0.1400 -0.3922 0.0403 0.0298 -0.0381 0.0158 0.0060 -0.0019 0.0932 45 O23 2pz -0.3994 -0.2569 0.7238 -0.0581 0.0249 0.0711 -0.0048 -0.0124 0.0075 -0.3434 46 O23 2pz -0.5983 -0.4298 0.9972 -0.0095 0.0993 -0.0548 -0.0171 0.0125 -0.0068 0.2665 47 O23 3d2- -0.0519 -0.1587 -0.0460 0.6271 0.0545 0.1350 -0.4651 -0.4466 -0.4738 0.0481 48 O23 3d1- 0.2940 0.1272 -0.4896 0.0366 -0.2527 0.2531 0.1366 -0.4506 0.3489 -0.2096 49 O23 3d0 0.0509 0.1966 0.0681 -0.2709 0.0788 0.2833 -0.9957 -0.1994 -0.0418 -0.0725 50 O23 3d1+ 0.3283 0.0760 -0.1643 0.0248 -0.0876 0.0163 -0.1490 0.7938 -0.6102 0.6384 51 O23 3d2+ 0.0156 -0.1475 -0.0945 -0.6318 0.0556 0.0570 0.1678 -0.5740 -0.7805 0.0458 52 N12 1s 0.0466 0.0182 -0.0384 0.0127 0.2425 -0.0202 0.0240 0.0039 0.0009 -0.0125 53 N12 2px -0.0686 0.0188 0.0764 -0.0099 -0.3777 0.0279 -0.0534 -0.0080 -0.0036 0.0394 54 N12 2px 0.1672 0.1676 0.0309 0.0066 0.6669 -0.0570 0.1461 0.0600 -0.0778 0.0460 55 N12 2py -0.0909 0.0010 0.1561 -0.0240 -0.6635 0.0539 -0.0946 -0.0159 -0.0033 0.0295 56 N12 2py 0.3246 0.3013 0.0542 -0.0078 1.2032 -0.0922 0.1678 0.0116 0.0540 -0.0997 57 N12 2pz -0.0614 -0.0091 0.1419 -0.0330 -0.5417 0.0505 -0.0763 -0.0130 -0.0027 0.0168 58 N12 2pz 0.2513 0.2606 0.0509 0.0503 1.0024 -0.0860 0.0895 0.0091 0.0086 -0.2547 59 N3 2py 0.0129 -0.0143 0.0100 -0.0014 -0.0038 0.0024 -0.0012 -0.0001 0.0000 -0.0179 60 N3 2py 0.0157 0.0070 -0.0002 -0.0058 0.0255 0.0022 -0.0476 0.0053 -0.0459 -0.0921 61 N45 1s -0.0008 -0.0489 0.0478 0.0204 0.0090 0.2350 0.0735 0.0145 0.0016 0.0425 62 N45 2px -0.0169 0.1371 -0.0589 -0.0207 -0.0186 -0.3385 -0.1203 -0.0261 -0.0026 -0.0783 63 N45 2px -0.1441 0.0967 0.0694 0.0231 0.0421 0.6605 0.3210 -0.0308 0.0146 0.0305 64 N45 2py -0.0693 0.2223 -0.1363 -0.0421 -0.0282 -0.5923 -0.2140 -0.0433 -0.0049 -0.1090 65 N45 2py -0.2631 0.1736 0.1541 0.0385 0.0653 1.2764 0.4398 0.1343 0.0084 0.2479 66 N45 2pz 0.0655 -0.1812 0.1330 0.0441 0.0179 0.4989 0.1800 0.0359 0.0041 0.0861 67 N45 2pz 0.2094 -0.1812 -0.1253 -0.0884 -0.0174 -0.9692 -0.2804 -0.0606 -0.0042 -0.3472 68 N6 2py -0.0196 -0.0079 -0.0177 -0.0026 0.0022 -0.0070 -0.0037 -0.0005 0.0000 0.0127 69 N6 2py -0.0064 0.0065 0.0118 0.0000 -0.0038 0.0456 -0.0361 -0.0520 0.0000 0.0971 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0023 0.0022 0.0022 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0184 -0.0411 -0.0360 0.0443 0.0225 -0.0144 0.0069 0.0189 -0.0009 -0.0137 2 FE1 2py 0.1992 -0.4670 -0.4102 0.5382 0.2737 -0.1694 0.0808 0.2337 -0.0070 -0.2020 3 FE1 2py -0.2517 0.5779 0.5041 -0.6880 -0.3643 0.2421 -0.1159 -0.3207 0.0190 0.3833 4 FE1 2py 0.1371 -0.1002 -0.0233 0.5395 0.0761 -0.4411 0.2186 0.3241 -0.1618 -1.5642 5 FE1 2py 0.0985 -0.0264 -0.0086 0.0903 -0.0338 -0.0272 0.0163 -0.0186 -0.0128 -0.0643 6 FE1 3d2- 0.1531 0.0942 0.0678 -0.0523 -0.0053 0.0264 -0.0122 -0.0434 -0.0140 -0.1242 7 FE1 3d2- -0.3660 -0.2961 -0.2238 0.1514 0.0583 -0.0609 0.0277 0.1201 0.0463 0.5040 8 FE1 3d2- 0.1972 0.1421 0.0893 -0.0564 -0.0294 0.1381 -0.0700 -0.0876 0.0543 -0.1557 9 FE1 3d1- -0.0981 0.0388 0.0306 -0.0486 -0.0287 -0.0138 0.0072 0.0132 -0.0083 -0.2044 10 FE1 3d1- 0.2328 -0.1895 -0.1598 0.1433 0.1372 0.0497 -0.0261 -0.0291 0.0321 0.8205 11 FE1 3d1- -0.1373 -0.0978 -0.1488 -0.0690 0.0128 0.0885 -0.0406 0.0153 0.0456 -0.5232 12 FE1 4f3- 0.0004 -0.0055 -0.0001 0.0004 -0.0007 0.4382 0.8956 0.0003 0.0039 0.0000 13 FE1 4f2- -0.0818 -0.1624 -0.1383 0.1810 0.1552 0.6120 -0.3001 -0.6193 -0.0312 -0.1134 14 FE1 4f1- 0.1031 -0.3910 -0.5223 -0.5429 -0.4867 0.0059 -0.0054 -0.0320 -0.0019 -0.0445 15 FE2 2py 0.0197 -0.0126 -0.0144 -0.0409 0.0666 0.0056 -0.0028 0.0120 0.0030 0.0119 16 FE2 2py 0.2156 -0.1369 -0.1623 -0.4803 0.7886 0.0700 -0.0349 0.1555 0.0540 0.1739 17 FE2 2py -0.2711 0.1687 0.2126 0.5973 -0.9911 -0.1142 0.0568 -0.2158 -0.1086 -0.3107 18 FE2 2py 0.2042 0.0758 -0.1105 -0.4185 0.4168 0.3774 -0.1863 0.1979 0.4300 0.9842 19 FE2 2py 0.0847 0.0209 -0.0058 -0.0858 0.0229 0.0199 -0.0129 -0.0146 -0.0059 0.0691 20 FE2 3d2- 0.1899 0.0440 -0.0134 0.0794 -0.0883 0.0027 -0.0007 -0.0267 -0.0120 0.0630 21 FE2 3d2- -0.4612 -0.1477 0.0128 -0.2241 0.2917 -0.0224 0.0083 0.0805 0.0210 -0.2162 22 FE2 3d2- 0.2824 0.0934 -0.0131 0.1417 -0.1041 -0.0752 0.0459 -0.0271 -0.1357 -0.3429 23 FE2 3d1- 0.1132 -0.0062 -0.0314 -0.0406 0.0673 -0.0142 0.0070 0.0022 -0.0341 -0.0960 24 FE2 3d1- -0.2782 0.0737 0.1145 0.1330 -0.2783 0.0657 -0.0320 -0.0179 0.1285 0.3561 25 FE2 3d1- 0.2449 0.0465 -0.0985 -0.0338 -0.0223 0.1166 -0.0522 0.0062 0.0514 -0.1367 26 FE2 4f3- -0.0585 0.3465 -0.3778 0.0217 0.1144 -0.3855 0.1881 -0.4622 0.5616 -0.0190 27 FE2 4f2- 0.1011 -0.1846 0.2245 0.0201 -0.1299 0.3012 -0.1519 0.2998 0.7966 -0.0974 28 FE2 4f1- 0.1025 -0.5793 0.5302 -0.0761 0.0494 -0.3593 0.1726 -0.4234 0.0705 0.0310 29 H23 1s -0.1510 0.0283 0.0583 -0.0348 -0.1268 0.0075 -0.0034 -0.0526 -0.0061 -0.0653 30 H23 1s -0.1069 0.1570 0.0450 0.1211 0.0952 0.0217 -0.0080 0.2062 0.0908 0.3432 31 O1 2py -0.0848 -0.0246 -0.0218 0.0044 0.0534 -0.0060 0.0137 0.0452 0.0232 -0.0250 32 O1 2py 0.1705 0.0436 0.0411 -0.0205 -0.1186 0.0144 -0.0200 -0.1147 -0.0510 0.0804 33 O1 2py -0.3189 -0.0852 -0.0067 -0.0428 0.0094 -0.0068 -0.0336 -0.0123 -0.0376 0.1792 34 O1 3d2- -0.6024 -0.0849 -0.0173 -0.0111 0.0571 -0.0376 0.0518 0.1293 0.0899 -0.0355 35 O1 3d1- -0.0613 0.0691 0.0705 -0.1552 0.0762 0.0777 -0.0654 -0.0435 0.0672 0.1420 36 O23 1s 0.3401 0.5013 0.3671 -0.0010 -0.5567 0.0565 -0.0237 -0.1184 0.0682 -0.4543 37 O23 1s 0.5693 0.6602 0.4756 0.0036 -0.6372 0.0347 -0.0123 -0.0157 0.1747 -0.7725 38 O23 2px 0.0918 -0.0345 -0.0488 -0.0053 0.0481 -0.0047 0.0202 -0.0387 -0.0244 -0.0070 39 O23 2px -0.2230 0.1969 0.1734 0.0336 -0.1720 0.0189 -0.0287 0.1143 0.0940 -0.1412 40 O23 2px 0.1635 0.1502 0.0933 0.0543 -0.1108 0.0186 -0.0646 0.0048 -0.0385 -0.2891 41 O23 2py -0.0003 -0.1348 -0.1022 -0.0056 0.1918 -0.0206 -0.0009 0.0516 -0.0207 -0.0536 42 O23 2py -0.0612 0.4620 0.3486 0.0278 -0.5420 0.0580 -0.0131 -0.0672 0.0869 -0.1012 43 O23 2py -0.3566 0.1333 0.1031 -0.0085 -0.1380 0.0540 0.0125 -0.0850 -0.0280 -0.1127 44 O23 2pz 0.0169 -0.0278 -0.0763 0.0657 -0.0781 0.0765 -0.0367 -0.0008 0.0807 0.2877 45 O23 2pz -0.0357 0.1051 0.2218 -0.1438 0.1728 -0.3064 0.1490 0.0306 -0.3057 -1.3302 46 O23 2pz 0.0403 -0.1456 -0.1147 0.4580 -0.1766 -0.1868 0.1072 0.0259 -0.1398 -1.2703 47 O23 3d2- -0.3970 0.1040 0.2065 -0.0662 -0.3515 -0.0016 -0.0333 -0.0865 -0.0073 -0.1557 48 O23 3d1- -0.0190 0.2797 0.2894 -0.7212 0.3537 0.1253 -0.0296 -0.0371 -0.0386 -0.6418 49 O23 3d0 0.5365 0.2669 0.0838 0.1080 -0.0379 0.0383 -0.0176 0.0398 0.0189 -0.0367 50 O23 3d1+ 0.0399 0.1220 0.0417 -0.2376 0.1283 -0.0896 -0.0057 -0.0113 -0.0478 -0.5399 51 O23 3d2+ -0.4347 -0.2109 -0.0899 0.0298 0.2552 -0.0559 -0.0324 0.2424 0.0594 0.0492 52 N12 1s -0.0032 0.0329 0.0297 -0.0357 -0.0189 0.0062 -0.0029 -0.0162 -0.0025 0.0201 53 N12 2px -0.0203 -0.0797 -0.0622 0.0790 0.0383 -0.0190 0.0116 0.0359 0.0041 -0.0559 54 N12 2px -0.0691 -0.0270 -0.0245 0.0242 0.0297 -0.0300 0.0594 0.0503 -0.0186 -0.0723 55 N12 2py 0.0135 -0.1374 -0.1129 0.1519 0.0772 -0.0484 0.0209 0.0719 0.0033 -0.1639 56 N12 2py 0.0144 0.0328 0.0257 0.0240 -0.0206 -0.0355 -0.0038 0.0081 -0.0180 0.1248 57 N12 2pz 0.0241 -0.1073 -0.0896 0.1046 0.0570 -0.0260 0.0117 0.0445 0.0059 -0.1030 58 N12 2pz 0.0623 0.0337 0.0435 0.0065 -0.0135 -0.0510 0.0229 0.0261 -0.0128 -0.0019 59 N3 2py 0.0221 0.0005 -0.0012 0.0058 0.0047 -0.0049 0.0042 0.0057 -0.0031 -0.0183 60 N3 2py 0.0653 0.0415 0.0348 -0.0126 -0.0344 0.0362 0.0063 -0.0380 0.0066 0.1418 61 N45 1s 0.0105 0.0057 0.0055 0.0221 -0.0395 0.0009 -0.0008 -0.0086 0.0045 0.0124 62 N45 2px -0.0437 -0.0212 -0.0172 -0.0597 0.0911 -0.0006 -0.0009 0.0199 -0.0034 -0.0021 63 N45 2px -0.0712 -0.0064 -0.0140 -0.0459 0.0729 0.0241 -0.0151 0.0224 0.0968 0.1635 64 N45 2py -0.0234 -0.0329 -0.0341 -0.1103 0.1740 0.0132 -0.0054 0.0440 0.0046 0.0321 65 N45 2py 0.0793 0.0199 0.0105 -0.0392 0.0270 0.0541 -0.0282 0.0318 0.0450 0.0349 66 N45 2pz 0.0078 0.0305 0.0278 0.0802 -0.1308 0.0029 -0.0014 -0.0267 0.0053 -0.0105 67 N45 2pz -0.1495 0.0003 0.0353 0.0443 -0.0616 -0.0514 0.0229 -0.0348 -0.0818 -0.1172 68 N6 2py 0.0259 0.0029 -0.0037 -0.0036 0.0087 0.0044 -0.0031 0.0024 0.0158 0.0171 69 N6 2py 0.0988 0.0349 -0.0046 0.0191 -0.0412 -0.0159 0.0101 -0.0314 -0.0095 -0.1240 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0011 -0.0043 0.0030 -0.0035 0.0001 -0.0012 0.0016 -0.0022 0.0012 -0.0009 2 FE1 2py 0.0042 -0.0591 0.0429 -0.0383 0.0371 -0.0421 0.0484 -0.0653 0.0433 0.0148 3 FE1 2py -0.0077 0.0964 -0.1429 0.0565 -0.0600 0.0850 -0.0949 0.1346 -0.0862 -0.0150 4 FE1 2py 0.1763 0.4147 1.7416 0.1383 0.0868 -0.4869 0.0033 -0.1879 0.0565 -0.1550 5 FE1 2py -0.0392 -0.0812 -0.0933 -0.0517 0.0264 -0.1323 -0.0362 0.0357 -0.0108 0.0366 6 FE1 3d2- 0.0392 -0.0101 -0.0093 0.0400 -0.0204 -0.0847 -0.0155 0.0227 -0.0129 0.0206 7 FE1 3d2- -0.1998 -0.0477 -0.0793 -0.2255 0.0760 0.3474 0.1016 -0.1322 0.0857 -0.0672 8 FE1 3d2- 0.6688 -0.1442 -0.6167 0.4256 -0.2448 -1.0237 -0.2437 0.3692 -0.2225 0.0375 9 FE1 3d1- 0.0925 0.0476 0.0675 0.0451 0.0045 0.0587 -0.0108 0.0148 -0.0141 -0.0221 10 FE1 3d1- -0.3953 -0.3445 -0.4154 -0.2961 0.0009 -0.2106 0.1159 -0.1435 0.1182 0.0946 11 FE1 3d1- 0.4392 0.0392 -0.9757 0.1579 -0.0686 1.2510 -0.1286 0.4144 -0.2106 0.2333 12 FE1 4f3- -0.0005 -0.0014 -0.0008 0.0001 0.0026 0.0020 -0.0201 -0.0009 0.0174 0.0047 13 FE1 4f2- 0.0117 0.0582 0.1242 0.0309 0.0374 0.0070 -0.0015 -0.0087 0.0001 0.0041 14 FE1 4f1- 0.0163 0.0743 0.0705 0.0606 -0.0135 -0.0390 -0.0057 -0.0012 -0.0001 -0.0072 15 FE2 2py 0.0089 -0.0029 -0.0055 0.0007 -0.0002 0.0013 0.0016 -0.0014 0.0013 -0.0038 16 FE2 2py 0.1703 -0.0544 -0.0543 0.0269 0.0198 0.0726 0.0412 -0.0295 0.0270 0.0856 17 FE2 2py -0.3160 0.0659 0.1339 -0.0934 -0.0326 -0.1450 -0.0869 0.0627 -0.0579 -0.1522 18 FE2 2py 1.3567 0.6575 -0.8955 1.0851 0.1844 0.5747 0.0916 0.1277 0.0004 0.4608 19 FE2 2py -0.0399 -0.1664 0.0309 -0.0423 0.0830 0.1464 -0.0500 0.1382 -0.0997 0.4051 20 FE2 3d2- 0.1033 -0.0101 0.0328 0.0191 -0.0867 0.0521 -0.0109 0.0289 -0.0149 0.0104 21 FE2 3d2- -0.4471 -0.0559 -0.1242 -0.1642 0.3491 -0.2130 0.0671 -0.1475 0.0829 -0.0038 22 FE2 3d2- 0.3954 -0.2875 0.6240 0.0957 -1.2773 0.6422 -0.2331 0.3862 -0.2774 -0.3386 23 FE2 3d1- -0.2208 -0.0575 -0.0141 -0.0307 -0.0315 0.0425 0.0134 -0.0060 0.0072 0.0300 24 FE2 3d1- 0.8870 0.3914 0.0653 0.2539 0.1197 -0.1726 -0.1050 0.0979 -0.0751 -0.1257 25 FE2 3d1- -0.5271 0.1948 -0.8968 0.8034 -0.6357 1.2382 0.3108 -0.1321 0.1432 -0.1268 26 FE2 4f3- -0.0140 -0.0061 0.0078 -0.0043 -0.0087 0.0010 0.0098 -0.0054 -0.0230 0.0079 27 FE2 4f2- -0.1109 -0.0943 0.0472 -0.0833 -0.0574 -0.0113 -0.0081 0.0077 -0.0148 0.0036 28 FE2 4f1- 0.0492 0.0791 -0.0037 0.0765 -0.0180 0.0228 0.0002 0.0080 -0.0023 -0.0003 29 H23 1s -0.0098 1.4331 -0.1967 -1.0862 -0.3197 -0.0663 -0.3173 0.3793 -0.2369 0.1479 30 H23 1s -0.7846 1.0138 1.0418 2.6932 0.3738 -0.1359 -0.5979 0.7579 -0.5633 -0.5954 31 O1 2py 0.0670 0.0442 0.0125 0.0765 -0.2574 -0.0335 0.0991 0.0260 0.1117 -0.2199 32 O1 2py -0.1983 -0.1595 -0.0783 -0.2840 0.6652 0.0876 -0.2470 -0.0356 -0.2766 0.6414 33 O1 2py -0.3881 0.1427 -0.0879 -0.3127 0.0590 0.0346 0.3309 0.0398 0.5061 -0.6699 34 O1 3d2- 0.1014 0.0740 0.0635 0.1012 0.0409 0.0318 0.0220 -0.0750 0.0037 -0.0104 35 O1 3d1- 0.0493 0.0044 -0.0420 0.0212 -0.0446 0.1031 -0.0233 0.0100 0.0299 -0.0035 36 O23 1s 1.2200 0.3099 0.3139 0.2766 0.0267 0.1941 0.6019 -0.7728 0.5128 -0.1087 37 O23 1s 1.9392 0.6240 0.5783 0.3133 0.1030 0.4318 1.3774 -1.7878 1.1919 -0.1547 38 O23 2px -0.0616 -0.3311 -0.1350 -0.3695 0.2584 0.0315 0.1687 0.0798 0.1906 0.2993 39 O23 2px 0.4253 1.3494 0.5509 1.1698 -0.7344 -0.1156 -0.5165 -0.0473 -0.5628 -0.9107 40 O23 2px 0.5119 0.1137 0.2565 0.4554 -0.0432 -0.1572 0.0195 1.1536 0.2491 0.8028 41 O23 2py 0.0460 -0.4708 -0.2684 -0.4558 -0.2273 0.0166 0.1666 -0.3582 0.1129 -0.0718 42 O23 2py 0.3015 1.9900 0.9395 1.3851 0.4414 -0.0831 -0.6317 1.1424 -0.4695 0.1198 43 O23 2py 0.1638 0.5263 0.0287 0.2854 -0.7345 -0.1798 -0.3867 -0.0946 -0.5326 -1.1071 44 O23 2pz 0.2001 0.1392 -0.5430 0.1646 0.0340 0.0485 0.0609 -0.0219 0.0460 -0.0662 45 O23 2pz -0.7310 -0.3730 1.8675 -0.5346 -0.0683 -0.2807 -0.1846 0.0311 -0.1365 0.1415 46 O23 2pz -0.3621 0.2895 -0.5927 0.1671 -0.6861 0.9892 0.2210 -0.2012 0.2252 -0.9815 47 O23 3d2- 0.4766 -0.6043 0.1090 0.3392 0.1902 0.0531 0.1146 -0.0886 0.0949 0.0386 48 O23 3d1- -0.2415 0.0167 0.0571 0.0171 0.0022 -0.0305 0.0319 -0.0125 -0.0284 -0.0443 49 O23 3d0 0.1111 0.6160 0.0618 -0.0909 0.0565 -0.0036 -0.0980 0.1219 -0.0711 0.1227 50 O23 3d1+ -0.1960 -0.0019 0.0759 -0.0136 0.0543 -0.1289 -0.0582 -0.0096 0.0602 -0.0245 51 O23 3d2+ -0.1605 0.4305 0.0222 -0.0815 -0.0266 0.0053 0.0074 0.0575 0.0342 0.0151 52 N12 1s -0.0326 0.0037 -0.0015 -0.0216 0.0205 0.0167 0.0099 -0.0017 -0.0012 0.0020 53 N12 2px 0.0606 -0.0186 -0.1637 0.0822 -0.1478 -0.4632 0.5221 0.4179 -0.2384 0.1854 54 N12 2px -0.1302 0.0942 0.2520 -0.0750 0.0319 0.1162 0.5582 0.1478 -0.1640 0.2300 55 N12 2py 0.1019 0.0270 0.1199 0.0478 -0.0961 -0.1512 -0.2472 -0.3610 0.2603 0.1860 56 N12 2py -0.1747 0.0665 0.3957 -0.1131 -0.0405 -0.0591 -0.0714 -0.4878 0.3802 0.1094 57 N12 2pz 0.0847 -0.0921 -0.2712 -0.0425 0.1536 0.5017 -0.1419 0.3069 -0.2447 -0.3270 58 N12 2pz -0.1439 0.0038 0.2431 -0.0797 0.2026 -0.0979 -0.0077 -0.0533 -0.0338 -0.4177 59 N3 2py -0.0095 0.0516 0.2699 -0.0729 0.1072 0.1973 0.4647 -0.0211 0.0024 -0.1856 60 N3 2py 0.0185 -0.0136 0.0588 -0.0183 -0.0418 -0.2223 0.3595 -0.0377 -0.0320 -0.2717 61 N45 1s -0.0281 0.0035 -0.0069 -0.0221 0.0305 -0.0077 -0.0044 0.0016 0.0025 -0.0093 62 N45 2px 0.0356 -0.0744 0.1452 -0.0218 -0.2994 0.1791 -0.1088 0.5056 0.5117 0.2069 63 N45 2px 0.0405 0.1234 -0.1431 -0.0052 0.3409 -0.1673 -0.0280 0.2238 0.5378 0.3059 64 N45 2py 0.1384 0.0432 -0.0633 0.1083 -0.1091 0.1222 0.1565 -0.3029 -0.2244 0.2823 65 N45 2py -0.1158 0.1630 -0.3626 0.2206 0.1271 0.1091 0.2929 -0.4020 -0.0461 0.2499 66 N45 2pz -0.0831 0.1445 -0.1918 0.2365 -0.2047 0.3288 0.2217 -0.1491 0.1837 0.4464 67 N45 2pz 0.0032 -0.0718 0.2042 -0.1441 0.0407 -0.2340 0.0045 0.0408 0.0087 0.5752 68 N6 2py 0.0377 0.0775 -0.1363 0.0591 0.2213 -0.0933 0.0679 0.0028 0.4255 -0.2257 69 N6 2py -0.0901 -0.0381 -0.0448 0.1019 -0.2306 0.1929 0.0165 0.0521 0.2962 -0.3077 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py 0.0009 -0.0054 0.0034 -0.0089 0.0066 -0.0039 -0.0071 -0.0034 0.0315 -0.0203 2 FE1 2py -0.0196 0.1210 -0.0541 0.2018 -0.0628 0.0153 0.0003 -0.0042 -0.0059 0.0105 3 FE1 2py 0.0363 -0.2304 0.1110 -0.4710 0.1437 -0.0366 -0.0086 0.0032 0.0399 -0.0525 4 FE1 2py -0.2102 0.9027 -0.9619 2.2007 -0.9844 -0.0723 -0.0466 -0.1929 -0.1611 0.4890 5 FE1 2py -0.1397 0.6435 -0.1785 0.5289 -0.4719 -0.4929 0.2488 0.4868 -0.2203 -0.2516 6 FE1 3d2- 0.0124 -0.0262 0.0020 0.0299 0.0472 -0.0619 0.0026 0.0054 -0.0174 -0.0014 7 FE1 3d2- -0.0648 0.1593 0.0106 -0.1770 -0.2639 0.3762 -0.0176 -0.0427 0.0940 0.0079 8 FE1 3d2- 0.1518 -0.4469 -0.2469 -0.0240 2.1220 -2.2853 0.0038 0.2175 0.0055 -0.2098 9 FE1 3d1- 0.0023 -0.0255 0.0084 -0.0094 -0.0274 0.0365 0.0086 0.0170 -0.0122 -0.0067 10 FE1 3d1- -0.0216 0.1603 -0.0330 0.0149 0.1874 -0.1615 -0.0491 -0.0980 0.0855 0.0258 11 FE1 3d1- 0.0105 -0.0788 0.9822 -2.0640 -1.1973 0.9951 0.0851 0.0399 -0.4515 -0.3694 12 FE1 4f3- -0.0237 -0.0076 0.0016 0.0021 0.0019 -0.0008 0.0210 -0.0057 0.0025 0.0018 13 FE1 4f2- 0.0104 -0.0102 0.0056 0.0713 -0.0163 0.0062 0.0023 0.0078 0.0099 0.0065 14 FE1 4f1- -0.0025 0.0066 -0.0088 0.0470 0.0032 0.0026 -0.0047 -0.0170 -0.0093 0.0105 15 FE2 2py -0.0023 0.0055 -0.0111 0.0010 -0.0108 -0.0044 -0.0040 0.0016 0.0361 -0.0023 16 FE2 2py 0.0513 -0.0742 0.2027 -0.0121 0.0872 0.0102 0.0022 -0.0043 -0.0067 -0.0107 17 FE2 2py -0.0987 0.1345 -0.4543 0.0199 -0.2048 -0.0194 -0.0112 0.0078 0.0499 0.0321 18 FE2 2py 0.4015 -0.6306 2.0492 -0.6365 1.1156 -0.1591 0.0050 -0.1765 -0.2827 -0.3765 19 FE2 2py 0.2742 -0.4549 0.5968 -0.0801 0.3863 -0.4929 -0.0118 0.2533 0.1700 0.3190 20 FE2 3d2- -0.0064 0.0340 0.0245 0.0096 -0.0489 -0.0536 0.0020 0.0048 -0.0114 0.0119 21 FE2 3d2- 0.0390 -0.1700 -0.1414 -0.0330 0.2760 0.3285 -0.0114 -0.0373 0.0598 -0.0677 22 FE2 3d2- -0.1536 0.3334 0.3061 -0.0004 -2.2611 -1.7404 0.0138 0.3140 0.1831 0.2599 23 FE2 3d1- 0.0101 -0.0119 0.0220 -0.0022 -0.0275 -0.0166 -0.0026 -0.0103 0.0048 -0.0162 24 FE2 3d1- -0.0597 0.1014 -0.1128 -0.0148 0.1765 0.0618 0.0170 0.0592 -0.0511 0.0895 25 FE2 3d1- 0.1487 -0.0523 2.2574 -0.4819 -0.9316 -0.6515 0.0406 0.1475 0.3536 -0.6004 26 FE2 4f3- -0.0250 -0.0076 -0.0006 0.0001 -0.0001 -0.0001 -0.0196 0.0069 -0.0044 -0.0012 27 FE2 4f2- -0.0059 -0.0231 -0.0537 -0.0129 -0.0210 0.0023 -0.0061 -0.0108 -0.0092 0.0079 28 FE2 4f1- 0.0000 0.0028 0.0341 -0.0001 0.0077 0.0039 -0.0013 -0.0117 -0.0119 -0.0068 29 H23 1s 0.0273 -0.1495 -0.0449 -0.1431 -0.0550 -0.6575 0.2116 0.5684 -0.2076 0.1233 30 H23 1s -0.1488 0.2475 -0.4728 -0.3589 -0.0109 0.8265 -0.9772 -2.4774 0.8013 -0.4727 31 O1 2py -0.2353 -0.1141 0.0434 0.0620 0.0490 0.0233 0.0073 0.0325 0.0158 -0.0019 32 O1 2py 0.6285 0.3144 -0.2001 -0.2935 -0.1668 0.0806 -0.0330 -0.1551 -0.1133 0.0154 33 O1 2py -1.5586 -0.6215 -0.4199 -0.5106 0.1978 2.2571 -0.0355 -0.2165 0.1593 -0.0748 34 O1 3d2- 0.1174 0.0473 0.1168 0.1578 0.0031 -0.1007 0.0090 0.0248 0.0182 -0.0011 35 O1 3d1- -0.0002 0.0135 0.0961 -0.0608 -0.1191 0.0033 0.0462 -0.0123 0.0129 0.0063 36 O23 1s 0.1074 0.0471 1.0011 1.3601 0.2255 0.5229 0.0670 0.0439 0.0253 -0.0133 37 O23 1s 0.2720 0.1141 2.3873 3.2894 0.4995 1.0871 0.3004 0.4550 0.0160 0.0223 38 O23 2px -0.2839 -0.0241 0.0192 -0.0201 -0.0360 0.0284 -0.0216 -0.0542 -0.0093 -0.0057 39 O23 2px 0.7764 0.0538 0.0680 0.2765 0.1322 -0.3280 0.0545 0.1591 0.0855 0.0070 40 O23 2px -2.1341 -0.3349 0.3482 0.2326 -0.1505 -2.0670 -0.5122 -1.2108 0.2029 -0.1690 41 O23 2py 0.1815 0.0180 0.0206 0.0486 0.0317 0.1296 -0.0048 -0.0331 0.0146 -0.0110 42 O23 2py -0.4899 -0.0593 0.0020 0.0124 -0.0931 -0.5077 -0.0219 -0.0073 -0.0777 0.0352 43 O23 2py 1.0510 0.1572 -1.0085 -0.9759 0.0895 1.2161 -1.0379 -2.6862 0.6875 -0.4376 44 O23 2pz -0.1175 0.4165 0.1007 -0.1547 0.0860 -0.0264 0.0050 0.0077 -0.0122 -0.0315 45 O23 2pz 0.3158 -1.1924 -0.6678 0.8650 -0.5147 0.1279 -0.0293 -0.0225 0.0573 0.2128 46 O23 2pz -1.2728 4.0198 -0.2570 0.0120 -3.7176 0.2270 0.1699 0.1996 -0.1486 0.0895 47 O23 3d2- -0.0854 0.0169 0.0542 0.0707 -0.0031 0.1053 0.0058 0.0044 -0.0285 0.0073 48 O23 3d1- -0.0490 0.1412 -0.0934 0.0886 -0.1326 0.0032 -0.0381 0.0283 -0.0156 -0.0039 49 O23 3d0 0.0179 0.0132 0.0142 0.0038 -0.0010 0.1048 0.0107 -0.0110 -0.0844 0.0202 50 O23 3d1+ -0.0189 0.0637 -0.1685 0.1239 0.0637 -0.0051 0.0845 -0.0243 -0.0025 0.0030 51 O23 3d2+ -0.1489 -0.0391 0.1374 0.1580 0.0074 -0.1902 0.0067 0.0327 0.0370 -0.0059 52 N12 1s 0.0089 -0.0194 0.0426 -0.0846 0.0030 -0.0323 -0.3418 -0.5843 0.9201 0.6667 53 N12 2px 0.2423 -0.0276 0.1058 0.0214 -0.3003 0.1693 0.5764 0.0611 0.3601 0.0074 54 N12 2px 0.3142 0.1034 0.2223 -0.0100 -0.8777 0.8264 -0.8893 -0.2347 -0.5082 0.0808 55 N12 2py -0.1299 0.0881 0.1162 -0.4788 0.0223 -0.1533 -0.3108 0.1461 0.1177 -0.0164 56 N12 2py -0.2307 0.3012 -0.0263 0.0876 -0.1999 0.0551 0.3673 -0.3919 -0.0154 0.2296 57 N12 2pz -0.0022 -0.1340 -0.1814 0.3615 0.1950 -0.0585 -0.1197 -0.3707 -0.1774 0.2004 58 N12 2pz 0.0167 -0.2230 -0.4055 0.9389 0.6476 -0.1713 0.0741 0.3891 0.4962 -0.1169 59 N3 2py 0.0589 0.1476 -0.0645 -0.3267 0.2515 -0.2254 0.3033 -0.1981 -0.1550 0.0486 60 N3 2py 0.0768 0.1873 -0.2390 0.0051 0.6357 -0.6571 -0.4345 0.3631 0.2910 -0.0631 61 N45 1s -0.0092 0.0297 -0.0696 0.0200 -0.0373 -0.0355 -0.0798 -0.3900 0.4138 -1.2385 62 N45 2px 0.2971 0.2798 -0.1131 0.0562 0.2974 0.1225 -0.4121 0.4280 0.2571 -0.1247 63 N45 2px 0.3470 0.2234 -0.2324 0.0708 0.8973 0.6076 0.5891 -0.7965 -0.4572 0.0753 64 N45 2py -0.1470 -0.2320 -0.5065 0.0428 -0.1393 -0.1693 0.2680 -0.0714 0.1645 -0.0740 65 N45 2py -0.0556 -0.3734 0.0950 -0.0118 0.2190 0.0697 -0.4013 0.0072 -0.2185 -0.1716 66 N45 2pz 0.0656 -0.1275 -0.4698 0.0896 0.1087 0.0159 0.0683 0.3476 0.3130 0.1673 67 N45 2pz 0.0606 -0.1694 -1.0309 0.1764 0.4679 0.0367 -0.1096 -0.4673 -0.5646 0.0533 68 N6 2py 0.2151 -0.2541 -0.1898 -0.0413 -0.3483 -0.1735 -0.2779 -0.0678 -0.2748 0.0159 69 N6 2py 0.2257 -0.2781 0.2005 -0.0860 -0.6775 -0.4957 0.4074 0.1821 0.4840 -0.0621 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0172 0.0407 -0.0197 0.1082 0.0112 0.4689 1.0478 -0.3748 -0.2942 2 FE1 2py 0.0009 0.0055 -0.0031 0.0261 -0.0025 0.3177 0.7203 -0.2573 -0.2199 3 FE1 2py 0.0206 0.0402 -0.0182 0.0810 0.0275 -0.1820 -0.4303 0.1481 0.1654 4 FE1 2py -0.0128 0.0920 0.0753 -0.6360 -0.1240 -0.3353 0.3038 -0.5920 -0.5590 5 FE1 2py -0.0823 -0.2518 0.1448 -0.0587 0.0429 1.3094 -0.4921 1.9655 -2.6805 6 FE1 3d2- 0.0004 -0.0019 -0.0004 -0.0055 0.0017 0.0009 -0.0014 0.0015 -0.0030 7 FE1 3d2- -0.0116 -0.0135 0.0272 0.0440 -0.0194 0.0052 0.0080 -0.0096 0.0138 8 FE1 3d2- 0.2848 0.6483 -1.3785 -0.0040 0.4807 -0.3775 -0.0065 -0.4425 0.6381 9 FE1 3d1- 0.0018 -0.0001 0.0042 -0.0028 -0.0018 -0.0008 0.0005 0.0049 -0.0019 10 FE1 3d1- -0.0160 -0.0112 -0.0668 0.0250 0.0207 0.0181 0.0023 -0.0248 0.0207 11 FE1 3d1- 0.0871 0.0298 1.1653 0.7192 -0.1568 -0.1678 -0.0840 -0.3049 0.6044 12 FE1 4f3- -0.0162 0.0077 0.0000 -0.0004 -0.0002 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0032 -0.0071 -0.0080 -0.0052 -0.0022 -0.0023 0.0036 -0.0020 0.0031 14 FE1 4f1- -0.0022 -0.0012 0.0095 0.0024 -0.0006 -0.0035 0.0005 -0.0011 -0.0004 15 FE2 2py 0.0103 0.0292 0.0136 -0.0635 0.0949 0.9572 -0.5536 -0.5247 0.2157 16 FE2 2py 0.0038 0.0063 0.0048 -0.0192 0.0238 0.6535 -0.3836 -0.3652 0.1642 17 FE2 2py 0.0048 0.0253 0.0062 -0.0344 0.0710 -0.3823 0.2348 0.2221 -0.1302 18 FE2 2py 0.1183 0.2038 0.0012 0.3107 -0.5036 -0.1154 -0.3830 -0.7194 0.3605 19 FE2 2py 0.0733 -0.0088 -0.1362 0.1336 -0.2541 0.7063 0.9275 1.2894 3.1219 20 FE2 3d2- 0.0018 0.0009 0.0027 0.0057 -0.0023 -0.0009 0.0015 -0.0003 0.0046 21 FE2 3d2- -0.0188 -0.0255 -0.0320 -0.0437 0.0038 0.0156 -0.0032 0.0038 -0.0228 22 FE2 3d2- 0.2685 0.6099 1.1902 0.4148 0.5372 -0.3323 -0.1808 -0.3165 -0.7278 23 FE2 3d1- -0.0032 -0.0040 0.0053 -0.0006 0.0063 0.0011 0.0013 -0.0021 -0.0057 24 FE2 3d1- 0.0189 0.0257 -0.0674 -0.0021 -0.0412 -0.0180 -0.0107 0.0093 0.0331 25 FE2 3d1- 0.0787 0.0520 1.0907 0.6989 -0.2365 0.1251 -0.0197 0.0994 0.6870 26 FE2 4f3- -0.0196 0.0083 -0.0011 0.0001 -0.0009 0.0000 0.0000 -0.0003 0.0005 27 FE2 4f2- -0.0003 0.0063 -0.0076 -0.0015 0.0012 0.0004 0.0034 0.0017 0.0033 28 FE2 4f1- -0.0009 -0.0009 -0.0062 -0.0022 0.0002 -0.0010 -0.0027 -0.0012 0.0006 29 H23 1s -0.2055 -0.6072 -0.0076 0.0633 0.1952 0.0021 0.0204 0.0666 0.0560 30 H23 1s 1.2096 3.4029 0.0363 -0.4150 -1.0051 -0.9996 -0.3551 -1.2773 -0.4046 31 O1 2py -0.0012 -0.0114 -0.0042 -0.0058 -0.0094 -0.0132 -0.0020 -0.0231 0.0010 32 O1 2py 0.0349 0.0080 0.0275 0.0325 0.0517 0.0887 0.0131 0.1655 0.0031 33 O1 2py -0.5417 -0.0644 0.0403 -0.2290 -0.4822 -0.5360 -0.1081 -0.8921 -0.1046 34 O1 3d2- 0.0204 -0.0180 -0.0020 -0.0040 -0.0067 0.0172 0.0046 0.0117 0.0007 35 O1 3d1- 0.0040 0.0029 0.0457 0.0124 0.0002 0.0015 -0.0099 -0.0029 -0.0005 36 O23 1s -0.1625 -0.3917 0.0329 -0.1281 -0.3393 0.2138 0.0523 0.2012 0.0349 37 O23 1s -0.6322 -1.5993 0.1068 -0.3618 -0.8783 0.8213 0.2392 0.7035 0.1347 38 O23 2px -0.0011 0.0022 0.0058 0.0086 0.0165 0.0361 0.0099 0.0126 -0.0035 39 O23 2px 0.1300 0.1135 -0.0290 -0.0836 -0.1467 -0.1961 -0.0503 -0.1897 -0.0154 40 O23 2px 0.1233 2.6077 -0.0306 0.0585 0.1072 -0.9374 -0.2819 -1.2790 -0.2645 41 O23 2py -0.0145 -0.0228 -0.0001 0.0037 0.0110 0.0367 0.0141 -0.0240 -0.0036 42 O23 2py 0.1037 0.3314 0.0121 -0.0727 -0.1651 -0.1616 -0.0631 0.0049 -0.0156 43 O23 2py 1.5685 3.1905 -0.0116 -0.4354 -0.6602 -2.7109 -0.7056 -4.0230 -0.7216 44 O23 2pz 0.0020 -0.0108 -0.0450 0.0552 -0.0288 0.0025 -0.0027 -0.0023 0.0083 45 O23 2pz -0.0211 0.0356 0.2737 -0.4523 0.1984 -0.0456 0.1420 0.0330 -0.0855 46 O23 2pz -0.0803 -0.3171 1.0652 1.4484 -0.3404 0.1219 -0.5205 0.1723 -2.7140 47 O23 3d2- -0.0220 0.0076 0.0029 -0.0010 -0.0089 0.0080 -0.0006 0.0190 0.0039 48 O23 3d1- -0.0091 -0.0171 0.0096 -0.0028 0.0039 0.0012 -0.0171 0.0032 -0.0451 49 O23 3d0 -0.0229 -0.0565 0.0093 -0.0089 -0.0270 -0.0007 -0.0007 -0.0046 0.0019 50 O23 3d1+ -0.0013 -0.0105 -0.0452 -0.0162 0.0059 -0.0012 0.0027 0.0057 -0.0235 51 O23 3d2+ -0.0411 0.0124 -0.0027 -0.0016 -0.0063 0.0157 0.0057 0.0033 0.0003 52 N12 1s -0.3081 -0.4963 -0.1515 -0.1198 -0.0016 0.0851 -0.0468 0.1548 -0.2459 53 N12 2px -0.4070 0.2209 -0.3823 0.0206 0.0591 -0.0228 -0.0031 -0.0142 -0.0061 54 N12 2px 0.6769 -0.5092 1.1777 -0.0329 -0.2356 0.0397 0.0754 -0.0413 0.0639 55 N12 2py 0.2227 -0.1549 0.0136 -0.5039 -0.2019 0.0636 0.0240 0.0689 -0.1102 56 N12 2py -0.4499 0.2072 -0.0919 1.0623 0.4372 -0.4168 0.0167 -0.5819 0.5215 57 N12 2pz -0.0734 -0.1242 0.2783 0.5119 0.1902 0.0555 -0.0324 0.0759 -0.0478 58 N12 2pz 0.0943 0.2446 -0.9104 -1.3232 -0.3596 -0.3388 0.2228 -0.5123 0.3548 59 N3 2py -0.2719 0.0666 0.3471 -0.2481 -0.1629 0.0518 0.0200 0.0475 -0.0337 60 N3 2py 0.4947 -0.0776 -1.0956 0.5266 0.4467 -0.2465 -0.0697 -0.2625 0.1665 61 N45 1s -0.2296 -0.4396 0.1565 0.0665 -0.0413 0.0182 0.0651 0.0824 0.2533 62 N45 2px -0.4712 0.2373 0.3181 0.0726 0.0673 -0.0247 -0.0128 -0.0193 -0.0040 63 N45 2px 0.7551 -0.5681 -1.0128 -0.2651 -0.2657 0.1014 -0.0236 -0.0084 -0.0766 64 N45 2py 0.2829 -0.1801 0.0085 0.2151 -0.4686 0.0521 -0.0065 0.0199 0.0895 65 N45 2py -0.5437 0.2578 0.0508 -0.4648 1.0275 -0.2949 -0.1527 -0.3910 -0.5936 66 N45 2pz 0.0878 0.0855 0.2631 0.2835 -0.4762 -0.0335 -0.0670 -0.0831 -0.0895 67 N45 2pz -0.1552 -0.1546 -0.8664 -0.7916 1.0310 0.1753 0.3576 0.4841 0.5192 68 N6 2py -0.3132 0.0428 -0.2780 0.0680 -0.3372 0.0518 0.0053 0.0284 0.0508 69 N6 2py 0.5822 0.0099 0.9101 -0.0470 0.8269 -0.2427 -0.0502 -0.1896 -0.2367 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1140 2.3226 0.4593 0.9322 1.8302 3.6581 0.0627 0.0314 0.0623 0.0306 2px 2.0870 2.1925 0.0000 0.0000 1.5228 3.6268 0.6064 0.3498 0.5645 1.1388 2pz 2.2652 2.4351 0.0000 0.0000 1.6103 3.2596 1.2623 1.5748 1.1541 0.5745 3d0 1.9605 1.6667 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8094 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0501 1.1165 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0902 2.1759 0.0000 0.0000 1.9104 3.2319 1.8320 -0.0146 1.7330 -0.0175 3d2- 1.0367 1.1439 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1283 1.2023 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8667 15.0794 0.4593 0.9322 6.8960 13.8211 3.7635 1.9413 3.5140 1.7264 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16630350 0.00000000 -3.44607392 Total nuclear -0.00113384 0.00000000 1.38894860 Total 0.16516966 0.00000000 -2.05712532 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.26435307 0.00000000 1.74761560 -214.25577734 0.00000000 -453.46010876 Total nuclear 184.04612900 0.00000000 -0.00005337 184.03777158 0.00000000 456.86384218 Total -29.21822407 0.00000000 1.74756223 -30.21800575 0.00000000 3.40373341 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01366445) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.59358998 0.00000000 2.62142340 119.10645358 0.00000000 -239.70004356 Total nuclear -136.40467788 0.00000000 -0.00008005 -136.41721400 0.00000000 272.82189189 Total -15.81108790 0.00000000 2.62134335 -17.31076043 0.00000000 33.12184832 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000201 -0.00000305 -0.00000104 VJTIP 0.00000275 0.00000086 0.00000361 VJTIM 0.00000211 -0.00000193 0.00000018 ATVX -0.00001035 -0.00000252 -0.00001287 AIVX -0.00000740 -0.00000172 -0.00000912 VJAIP -0.00000544 0.00000149 -0.00000395 VJAIM -0.00000490 0.00000118 -0.00000372 BVATP -0.00000045 -0.00000027 -0.00000071 BVATM -0.00000021 -0.00000103 -0.00000123 BJATP 0.00000346 -0.00000078 0.00000268 BJATM 0.00000249 -0.00000061 0.00000188 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001591 -0.00000838 -0.00002429 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13342.1315714.05 Properties 654.88 704.36 Gradients 481.60 485.45 Total time34158.2242451.37 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09144269 -0.00002429 -0.00002186 -0.00537483 1 2 1 -0.09144269 -0.00002429 2 -0.00002186 -0.00537483 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09144269 2 -0.00002308 -0.00537483 Energies and eigenvectors: -305.09144270 -305.00537482 0.99999996 -0.00026813 0.00026813 0.99999996 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3007 u220du 2200 -0.050080 0.002508 3010 u220du 2ud0 -0.112348 0.012622 3017 u220du d20u 0.121559 0.014777 3019 u220du dudu 0.220504 0.048622 3020 u220du uddu 0.156991 0.024646 3022 u220du d02u -0.115926 0.013439 3025 u220du u20d 0.060327 0.003639 3027 u220du duud 0.155477 0.024173 3028 u220du udud 0.071477 0.005109 3030 u220du uudd 0.079394 0.006303 3031 u220du u02d -0.057544 0.003311 3040 u220du 0ud2 0.107397 0.011534 3115 u2dudu 2ud0 0.089638 0.008035 3122 u2dudu d20u -0.097089 0.009426 3124 u2dudu dudu -0.176041 0.030991 3125 u2dudu uddu -0.125351 0.015713 3127 u2dudu d02u 0.092579 0.008571 3132 u2dudu duud -0.124146 0.015412 3133 u2dudu udud -0.057065 0.003256 3135 u2dudu uudd -0.063406 0.004020 3145 u2dudu 0ud2 -0.085716 0.007347 3299 u2uddu dudu 0.054471 0.002967 3395 u202du 2ud0 0.110109 0.012124 3402 u202du d20u -0.119221 0.014214 3404 u202du dudu -0.216224 0.046753 3405 u202du uddu -0.153952 0.023701 3407 u202du d02u 0.113695 0.012927 3410 u202du u20d -0.059174 0.003502 3412 u202du duud -0.152471 0.023247 3413 u202du udud -0.070089 0.004912 3415 u202du uudd -0.077872 0.006064 3416 u202du u02d 0.056443 0.003186 3425 u202du 0ud2 -0.105300 0.011088 4968 u220ud 2ud0 0.064853 0.004206 4969 u220uu 2dd0 -0.053116 0.002821 4978 u220ud d20u -0.070093 0.004913 4980 u220ud dudu -0.127158 0.016169 4981 u220ud uddu -0.090575 0.008204 4982 u220uu dddu -0.131942 0.017409 4984 u220ud d02u 0.066846 0.004468 4989 u220uu d20d -0.061449 0.003776 4991 u220ud duud -0.089680 0.008043 4993 u220uu ddud -0.057827 0.003344 4997 u220uu dudd -0.097284 0.009464 4998 u220uu uddd -0.073043 0.005335 5001 u220uu d02d 0.058596 0.003434 5013 u220ud 0ud2 -0.061994 0.003843 5014 u220uu 0dd2 0.050768 0.002577 5121 u2duud 2ud0 -0.051901 0.002694 5131 u2duud d20u 0.056159 0.003154 5133 u2duud dudu 0.101830 0.010369 5134 u2duud uddu 0.072541 0.005262 5135 u2duuu dddu 0.105403 0.011110 5137 u2duud d02u -0.053547 0.002867 5144 u2duud duud 0.071829 0.005159 5150 u2duuu dudd 0.077677 0.006034 5151 u2duuu uddd 0.058347 0.003404 5529 u202ud 2ud0 -0.063560 0.004040 5530 u202uu 2dd0 0.052058 0.002710 5539 u202ud d20u 0.068746 0.004726 5541 u202ud dudu 0.124693 0.015548 5542 u202ud uddu 0.088823 0.007889 5543 u202uu dddu 0.129388 0.016741 5545 u202ud d02u -0.065561 0.004298 5550 u202uu d20d 0.060262 0.003632 5552 u202ud duud 0.087948 0.007735 5554 u202uu ddud 0.056704 0.003215 5558 u202uu dudd 0.095385 0.009098 5559 u202uu uddd 0.071633 0.005131 5562 u202uu d02d -0.057465 0.003302 5574 u202ud 0ud2 0.060784 0.003695 5937 u2uudd 2ud0 -0.074686 0.005578 5938 u2uudu 2dd0 0.061119 0.003736 5947 u2uudd d20u 0.080817 0.006531 5949 u2uudd dudu 0.146600 0.021492 5950 u2uudd uddu 0.104430 0.010906 5951 u2uudu dddu 0.152011 0.023107 5953 u2uudd d02u -0.077078 0.005941 5958 u2uudu d20d 0.070728 0.005002 5960 u2uudd duud 0.103374 0.010686 5962 u2uudu ddud 0.066483 0.004420 5965 u2uudd uudd 0.052827 0.002791 5966 u2uudu dudd 0.112017 0.012548 5967 u2uudu uddd 0.084046 0.007064 5970 u2uudu d02d -0.067448 0.004549 5982 u2uudd 0ud2 0.071415 0.005100 5983 u2uudu 0dd2 -0.058435 0.003415 11497 u2uuud dddu -0.117698 0.013853 11499 u2uuud d20d -0.054863 0.003010 11500 u2uuud ddud -0.051707 0.002674 11502 u2uuud dudd -0.086811 0.007536 11503 u2uuud uddd -0.065288 0.004263 11504 u2uuuu dddd -0.099896 0.009979 11506 u2uuud d02d 0.052320 0.002737 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.060841 0.003702 1676 u22020 2du0 -0.123930 0.015359 1680 u22020 2ud0 -0.057428 0.003298 1683 u22020 2020 0.050112 0.002511 1685 u22020 ud20 -0.064848 0.004205 1701 u22020 u20d 0.164165 0.026950 1703 u22020 20ud 0.051535 0.002656 1705 u22020 udud 0.388625 0.151029 1706 u22020 02ud -0.053656 0.002879 1707 u22020 uudd 0.086671 0.007512 1708 u22020 u02d -0.156265 0.024419 1713 u22020 ud02 0.062350 0.003887 1714 u22020 0202 0.050312 0.002531 1716 u22020 0du2 0.118323 0.014000 1718 u22020 0ud2 0.054842 0.003008 1719 u22020 0022 -0.055192 0.003046 1829 u2du20 2du0 0.098776 0.009757 1838 u2du20 ud20 0.051641 0.002667 1854 u2du20 u20d -0.131010 0.017164 1858 u2du20 udud -0.310076 0.096147 1860 u2du20 uudd -0.069092 0.004774 1861 u2du20 u02d 0.124699 0.015550 1869 u2du20 0du2 -0.094383 0.008908 2113 u2ud20 udud 0.096203 0.009255 2234 u20220 2200 0.059522 0.003543 2237 u20220 2du0 0.121240 0.014699 2241 u20220 2ud0 0.056179 0.003156 2246 u20220 ud20 0.063417 0.004022 2262 u20220 u20d -0.160784 0.025851 2264 u20220 20ud -0.050500 0.002550 2266 u20220 udud -0.380614 0.144867 2267 u20220 02ud 0.052574 0.002764 2268 u20220 uudd -0.084883 0.007205 2269 u20220 u02d 0.153080 0.023434 2274 u20220 ud02 -0.061053 0.003728 2277 u20220 0du2 -0.115858 0.013423 2279 u20220 0ud2 -0.053698 0.002884 2280 u20220 0022 0.054055 0.002922 3009 u220du d2u0 0.108961 0.011873 3011 u220du u2d0 -0.062875 0.003953 3114 u2dudu d2u0 -0.086909 0.007553 3116 u2dudu u2d0 0.050151 0.002515 3394 u202du d2u0 -0.106755 0.011397 3396 u202du u2d0 0.061604 0.003795 4494 u2uu20 2dd0 0.090580 0.008205 4501 u2uu20 d20d 0.104895 0.011003 4502 u2uu20 ddud 0.240289 0.057739 4505 u2uu20 dudd 0.065494 0.004290 4506 u2uu20 uddd 0.202257 0.040908 4508 u2uu20 d02d -0.099843 0.009969 4512 u2uu20 0dd2 -0.086532 0.007488 4967 u220ud d2u0 -0.062743 0.003937 4971 u220uu d2d0 0.051307 0.002632 5120 u2duud d2u0 0.050233 0.002523 5528 u202ud d2u0 0.061524 0.003785 5532 u202uu d2d0 -0.050323 0.002532 5936 u2uudd d2u0 0.072369 0.005237 5940 u2uudu d2d0 -0.059113 0.003494 6979 u22002 udud -0.051864 0.002690 7540 u20202 udud 0.051228 0.002624 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409334.97 8184.0010766118.92 60 LUSCR2 22974.69 3672.00 796358.73 126.00 21520.12 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323576.84 17899.0011316086.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2894.62 0.08 SIGMA1 39034 294.76 0.01 CNTRCT 780 1896.88 0.06 SBDIAG 2 10703.40 0.31 PCG 2 720.03 0.02 SIGMA 24 14441.02 0.42 DIADNS 52 733.14 0.02 TRDNS2O 2 413.24 0.01 MKTG3 2 751.34 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34158.89 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Jan 9 06:41:51 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Thu Jan 9 06:41:52 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Thu Jan 9 02:55:59 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Thu Jan 9 02:55:59 CET 2003 Input File: yannick.temp_interpret.14108 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 02:55:59 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0566917797 H23 -2.4500297442 -4.2435686800 0.0566917797 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0566917797 O23 -1.4874033256 -2.5760744676 0.0566917797 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.056692 2.593000 0.000000 0.030000 4 H23 -2.450030 -4.243569 0.056692 -1.296500 -2.245600 0.030000 5 H23 -2.450030 4.243569 0.056692 -1.296500 2.245600 0.030000 6 O1 2.974618 0.000000 0.056692 1.574100 0.000000 0.030000 7 O23 -1.487403 -2.576074 0.056692 -0.787100 -1.363200 0.030000 8 O23 -1.487403 2.576074 0.056692 -0.787100 1.363200 0.030000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.420324 5.469756 0.000000 4 H23 5.420319 5.469750 8.487148 0.000000 5 H23 5.420319 5.469750 8.487148 8.487137 0.000000 6 O1 3.770634 3.841354 1.925442 6.887284 6.887284 0.000000 7 O23 3.770658 3.841377 6.887368 1.925406 6.887248 5.152261 8 O23 3.770658 3.841377 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.431431 9.539028 6.431481 5.718542 10 N12 4.157378 7.928509 6.431431 6.431481 9.539028 5.718542 11 N3 4.157432 7.928538 9.539092 6.431462 6.431462 7.926585 12 N45 7.928509 4.157378 6.515502 9.595912 6.515551 5.812932 13 N45 7.928509 4.157378 6.515502 6.515551 9.595912 5.812932 14 N6 7.928538 4.157432 9.595975 6.515532 6.515532 7.994949 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.926555 5.718631 0.000000 10 N12 5.718631 7.926555 5.847568 0.000000 11 N3 5.718541 5.718541 5.847684 5.847684 0.000000 12 N45 7.994920 5.813020 9.599808 11.240568 11.240628 0.000000 13 N45 5.813020 7.994920 11.240568 9.599808 11.240628 5.847568 14 N6 5.812932 5.812932 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.868312 2.894470 0.000000 4 H23 2.868309 2.894467 4.491206 0.000000 5 H23 2.868309 2.894467 4.491206 4.491200 0.000000 6 O1 1.995334 2.032757 1.018900 3.644594 3.644594 0.000000 7 O23 1.995346 2.032769 3.644639 1.018881 3.644575 2.726459 8 O23 1.995346 2.032769 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.403367 5.047837 3.403393 3.026122 10 N12 2.199990 4.195587 3.403367 3.403393 5.047837 3.026122 11 N3 2.200019 4.195602 5.047870 3.403383 3.403383 4.194568 12 N45 4.195587 2.199990 3.447856 5.077938 3.447881 3.076072 13 N45 4.195587 2.199990 3.447856 3.447881 5.077938 3.076072 14 N6 4.195602 2.200019 5.077972 3.447871 3.447871 4.230745 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.194553 3.026169 0.000000 10 N12 3.026169 4.194553 3.094400 0.000000 11 N3 3.026122 3.026122 3.094461 3.094461 0.000000 12 N45 4.230730 3.076118 5.080000 5.948253 5.948285 0.000000 13 N45 3.076118 4.230730 5.948253 5.080000 5.948285 3.094400 14 N6 3.076071 3.076071 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66655148 au Total Nuclear Potential Energy 375.66655148 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992620 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.48 0.02 ONEEL_ 11 128.07 0.05 M1INT 336 0.15 0.00 DRV2EL 1 1993.56 0.72 SORT2 1 581.16 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2766.42 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40205.00 909906.53 50 TEMP01 338048.00 5282.00 338048.00 174182.00 675848.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357584.00 5718481.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1993.56 k2 2.97 Seward 2766.42 Communication 0.00 Elapsed times: 1 k4 2818.08 k2 3.04 Seward 7267.36 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Thu Jan 9 03:08:07 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Thu Jan 9 03:08:09 CET 2003 Input File: yannick.temp_interpret.11543 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 03:08:09 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 02:56:05 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.05669 4 H23 -2.45003 -4.24357 0.05669 5 O1 2.97462 0.00000 0.05669 6 O23 -1.48740 -2.57607 0.05669 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.05669 12 O23 -1.48740 2.57607 0.05669 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.666551 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 25 6 0 -303.56277278 0.00E+00 4 97 1 0.57E-01 -0.47E-02 0.92 0.00 SX NO 17.62 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56241053 0.36E-03 4 97 1 -0.42E-01 0.23E-02 0.91 0.30 SX NO 10.27 3 21 5 0 -303.56294787 -0.54E-03 4 97 1 -0.11E-01 -0.10E-02 0.91 1.22 QN YES 7.47 4 6 5 0 -303.56299119 -0.43E-04 6 102 1 0.79E-03 0.10E-02 0.91 1.02 QN YES 6.13 5 22 5 0 -303.56299469 -0.35E-05 6 102 1 0.44E-03 0.13E-02 0.91 1.17 QN YES 7.58 6 39 5 0 -303.56299617 -0.15E-05 4 97 1 0.33E-03 -0.34E-03 0.91 1.00 QN YES 9.09 7 9 4 0 -303.56299629 -0.11E-06 3 97 1 -0.18E-03 -0.50E-03 0.91 2.50 LS YES 6.39 8 33 4 0 -303.56299623 0.53E-07 4 97 1 -0.66E-03 0.21E-03 0.91 0.30 QN NO 8.54 9 43 4 0 -303.56299638 -0.15E-06 6 102 1 0.32E-04 0.12E-03 0.91 0.99 QN YES 9.44 10 1 4 0 -303.56299639 -0.78E-08 16 23 1 0.24E-04 0.14E-03 0.91 2.21 QN NO 5.69 11 37 4 0 -303.56299639 -0.50E-08 16 23 1 0.19E-04 0.27E-03 0.91 1.49 QN YES 8.91 12 31 4 0 -303.56299640 -0.44E-08 3 97 1 0.16E-04 0.14E-03 0.91 1.25 QN YES 8.37 13 15 3 0 -303.56299640 -0.10E-08 4 81 1 0.66E-05 -0.83E-04 0.91 1.47 QN YES 6.94 14 27 3 0 -303.56299640 -0.41E-09 16 18 1 -0.37E-05 -0.35E-04 0.91 1.33 QN YES 8.01 15 10 3 0 -303.56299640 -0.16E-09 16 18 1 -0.35E-05 0.23E-04 0.91 1.53 QN YES 6.48 16 8 3 0 -303.56299640 -0.14E-09 15 18 1 0.32E-05 0.21E-04 0.91 1.79 QN YES 6.31 17 9 3 0 -303.56299640 -0.19E-09 15 18 1 0.30E-05 0.29E-04 0.91 1.88 QN YES 6.39 18 9 3 0 -303.56299640 -0.28E-09 16 23 1 -0.28E-05 0.45E-04 0.91 1.92 QN YES 6.40 19 10 3 0 -303.56299640 -0.39E-09 3 97 1 0.36E-05 0.52E-04 0.91 1.87 QN YES 6.49 20 8 3 0 -303.56299640 -0.40E-09 3 97 1 0.35E-05 0.34E-04 0.91 1.66 QN YES 6.31 21 6 3 0 -303.56299640 -0.26E-09 4 81 1 0.25E-05 0.19E-04 0.91 1.48 QN YES 6.13 22 5 3 0 -303.56299640 -0.10E-09 16 21 1 -0.11E-05 0.85E-05 0.91 1.41 QN YES 6.03 Convergence after 22 iterations 23 1 3 0 -303.56299640 -0.35E-10 16 21 1 -0.10E-05 0.85E-05 0.91 1.41 QN YES 5.67 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.618249 conf/sym 111111 2222 Coeff Weight 3010 u220du 2ud0 -0.11067 0.01225 3017 u220du d20u 0.12245 0.01499 3019 u220du dudu 0.22075 0.04873 3020 u220du uddu 0.15772 0.02487 3022 u220du d02u -0.11676 0.01363 3025 u220du u20d 0.06105 0.00373 3027 u220du duud 0.15608 0.02436 3028 u220du udud 0.07167 0.00514 3030 u220du uudd 0.08026 0.00644 3031 u220du u02d -0.05822 0.00339 3040 u220du 0ud2 0.10581 0.01120 3115 u2dudu 2ud0 0.08819 0.00778 3122 u2dudu d20u -0.09768 0.00954 3124 u2dudu dudu -0.17602 0.03098 3125 u2dudu uddu -0.12577 0.01582 3127 u2dudu d02u 0.09313 0.00867 3132 u2dudu duud -0.12447 0.01549 3133 u2dudu udud -0.05715 0.00327 3135 u2dudu uudd -0.06402 0.00410 3145 u2dudu 0ud2 -0.08434 0.00711 3299 u2uddu dudu 0.05481 0.00300 3395 u202du 2ud0 0.10844 0.01176 3402 u202du d20u -0.12007 0.01442 3404 u202du dudu -0.21642 0.04684 3405 u202du uddu -0.15463 0.02391 3407 u202du d02u 0.11449 0.01311 3410 u202du u20d -0.05987 0.00358 3412 u202du duud -0.15303 0.02342 3413 u202du udud -0.07027 0.00494 3415 u202du uudd -0.07871 0.00619 3416 u202du u02d 0.05710 0.00326 3425 u202du 0ud2 -0.10372 0.01076 4968 u220ud 2ud0 0.06389 0.00408 4969 u220uu 2dd0 -0.05243 0.00275 4978 u220ud d20u -0.07061 0.00499 4980 u220ud dudu -0.12731 0.01621 4981 u220ud uddu -0.09100 0.00828 4982 u220uu dddu -0.13230 0.01750 4984 u220ud d02u 0.06733 0.00453 4989 u220uu d20d -0.06178 0.00382 4991 u220ud duud -0.09003 0.00811 4993 u220uu ddud -0.05789 0.00335 4997 u220uu dudd -0.09704 0.00942 4998 u220uu uddd -0.07366 0.00543 5001 u220uu d02d 0.05890 0.00347 5013 u220ud 0ud2 -0.06108 0.00373 5014 u220uu 0dd2 0.05012 0.00251 5121 u2duud 2ud0 -0.05106 0.00261 5131 u2duud d20u 0.05650 0.00319 5133 u2duud dudu 0.10182 0.01037 5134 u2duud uddu 0.07279 0.00530 5135 u2duuu dddu 0.10557 0.01114 5137 u2duud d02u -0.05386 0.00290 5144 u2duud duud 0.07202 0.00519 5150 u2duuu dudd 0.07739 0.00599 5151 u2duuu uddd 0.05877 0.00345 5529 u202ud 2ud0 -0.06260 0.00392 5530 u202uu 2dd0 0.05137 0.00264 5539 u202ud d20u 0.06924 0.00479 5541 u202ud dudu 0.12481 0.01558 5542 u202ud uddu 0.08922 0.00796 5543 u202uu dddu 0.12972 0.01683 5545 u202ud d02u -0.06602 0.00436 5550 u202uu d20d 0.06058 0.00367 5552 u202ud duud 0.08827 0.00779 5554 u202uu ddud 0.05675 0.00322 5558 u202uu dudd 0.09512 0.00905 5559 u202uu uddd 0.07222 0.00522 5562 u202uu d02d -0.05776 0.00334 5574 u202ud 0ud2 0.05987 0.00358 5937 u2uudd 2ud0 -0.07355 0.00541 5938 u2uudu 2dd0 0.06031 0.00364 5947 u2uudd d20u 0.08139 0.00662 5949 u2uudd dudu 0.14673 0.02153 5950 u2uudd uddu 0.10489 0.01100 5951 u2uudu dddu 0.15239 0.02322 5953 u2uudd d02u -0.07761 0.00602 5958 u2uudu d20d 0.07110 0.00505 5960 u2uudd duud 0.10375 0.01076 5962 u2uudu ddud 0.06654 0.00443 5965 u2uudd uudd 0.05339 0.00285 5966 u2uudu dudd 0.11171 0.01248 5967 u2uudu uddd 0.08473 0.00718 5970 u2uudu d02d -0.06779 0.00460 5982 u2uudd 0ud2 0.07034 0.00495 5983 u2uudu 0dd2 -0.05767 0.00333 11497 u2uuud dddu -0.11800 0.01392 11499 u2uuud d20d -0.05515 0.00304 11500 u2uuud ddud -0.05175 0.00268 11502 u2uuud dudd -0.08657 0.00749 11503 u2uuud uddd -0.06582 0.00433 11504 u2uuuu dddd -0.09990 0.00998 11506 u2uuud d02d 0.05258 0.00277 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.507744 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.06027 0.00363 1676 u22020 2du0 -0.12216 0.01492 1680 u22020 2ud0 -0.05641 0.00318 1685 u22020 ud20 -0.06440 0.00415 1701 u22020 u20d 0.16553 0.02740 1703 u22020 20ud 0.05001 0.00250 1705 u22020 udud 0.38997 0.15207 1706 u22020 02ud -0.05207 0.00271 1707 u22020 uudd 0.08663 0.00750 1708 u22020 u02d -0.15754 0.02482 1713 u22020 ud02 0.06193 0.00384 1714 u22020 0202 0.05007 0.00251 1716 u22020 0du2 0.11665 0.01361 1718 u22020 0ud2 0.05388 0.00290 1719 u22020 0022 -0.05467 0.00299 1829 u2du20 2du0 0.09725 0.00946 1838 u2du20 ud20 0.05122 0.00262 1854 u2du20 u20d -0.13194 0.01741 1858 u2du20 udud -0.31076 0.09657 1860 u2du20 uudd -0.06897 0.00476 1861 u2du20 u02d 0.12556 0.01577 1869 u2du20 0du2 -0.09294 0.00864 2113 u2ud20 udud 0.09703 0.00942 2234 u20220 2200 0.05895 0.00348 2237 u20220 2du0 0.11948 0.01428 2241 u20220 2ud0 0.05517 0.00304 2246 u20220 ud20 0.06297 0.00396 2262 u20220 u20d -0.16209 0.02627 2266 u20220 udud -0.38184 0.14580 2267 u20220 02ud 0.05101 0.00260 2268 u20220 uudd -0.08482 0.00719 2269 u20220 u02d 0.15429 0.02381 2274 u20220 ud02 -0.06063 0.00368 2277 u20220 0du2 -0.11420 0.01304 2279 u20220 0ud2 -0.05274 0.00278 2280 u20220 0022 0.05353 0.00287 3009 u220du d2u0 0.10917 0.01192 3011 u220du u2d0 -0.06300 0.00397 3114 u2dudu d2u0 -0.08697 0.00756 3116 u2dudu u2d0 0.05019 0.00252 3394 u202du d2u0 -0.10694 0.01144 3396 u202du u2d0 0.06171 0.00381 4494 u2uu20 2dd0 0.08938 0.00799 4501 u2uu20 d20d 0.10544 0.01112 4502 u2uu20 ddud 0.24036 0.05777 4505 u2uu20 dudd 0.06503 0.00423 4506 u2uu20 uddd 0.20327 0.04132 4508 u2uu20 d02d -0.10034 0.01007 4512 u2uu20 0dd2 -0.08540 0.00729 4967 u220ud d2u0 -0.06287 0.00395 4971 u220uu d2d0 0.05141 0.00264 5120 u2duud d2u0 0.05027 0.00253 5528 u202ud d2u0 0.06163 0.00380 5532 u202uu d2d0 -0.05041 0.00254 5936 u2uudd d2u0 0.07249 0.00526 5940 u2uudu d2d0 -0.05922 0.00351 6979 u22002 udud -0.05201 0.00270 7540 u20202 udud 0.05135 0.00264 Natural orbitals and occupation numbers for root 1 sym 1: 1.021925 1.999990 1.013828 0.978077 1.000000 0.986180 sym 2: 1.010478 1.020743 0.979257 0.989523 Natural orbitals and occupation numbers for root 2 sym 1: 1.000013 1.985020 1.016034 0.989801 1.863377 0.145668 sym 2: 1.001848 1.095657 0.997099 0.905483 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56299640 RASSCF energy for state 2 -303.50774397 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.611E-05 Max non-diagonal density matrix element 0.849E-05 Maximum BLB matrix element -0.104E-05 (orbital pair 16, 21 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.61824884 a.u. root number 2 E = -303.50774397 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8211 -4.5268 -3.2523 -3.2485 -2.9682 -2.9672 -1.5537 -1.5325 -0.9734 -0.8943 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0007 0.0189 0.0038 -0.0322 -0.0218 2 FE1 1s 0.0009 0.7578 -0.0005 -0.0002 0.0011 -0.0023 0.0396 0.0078 -0.0680 -0.0480 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0026 0.0280 0.0060 -0.0562 -0.0318 4 FE1 1s 0.0019 0.0259 0.0085 0.0009 0.0017 -0.0066 -0.0638 -0.0149 0.0651 -0.0054 5 FE1 1s -0.0076 -0.0158 0.0328 0.0134 -0.0014 0.0041 0.0118 0.0186 -0.0819 0.0811 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0002 -0.0016 0.0038 0.0016 0.0057 -0.0458 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1058 -0.0329 0.0010 -0.0047 -0.0004 -0.0054 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.7000 -0.2178 0.0067 -0.0327 -0.0029 -0.0383 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3792 -0.1173 0.0025 -0.0118 -0.0019 -0.0185 10 FE1 2px -0.0025 0.0002 0.0008 -0.0037 -0.0059 -0.0019 -0.0043 0.0214 0.0028 0.0315 11 FE1 2px 0.0007 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0068 -0.0010 -0.0007 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0326 -0.1050 -0.0051 -0.0010 0.0075 0.0017 13 FE1 2pz -0.0001 -0.0008 -0.0051 -0.0018 0.2156 -0.6951 -0.0354 -0.0072 0.0529 0.0121 14 FE1 2pz -0.0001 0.0002 -0.0029 -0.0010 0.1196 -0.3834 -0.0147 -0.0028 0.0228 -0.0029 15 FE1 2pz -0.0001 -0.0051 -0.0126 -0.0032 0.0007 -0.0020 0.0146 0.0029 -0.0084 0.0949 16 FE1 2pz 0.0010 0.0033 -0.0098 -0.0036 -0.0003 0.0025 -0.0068 -0.0051 0.0215 0.0572 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0007 0.0015 -0.0078 0.0018 0.1322 0.0043 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0011 0.0003 -0.0003 -0.0021 0.0010 0.0541 -0.0057 19 FE1 3d0 0.0016 0.0025 -0.0013 -0.0011 0.0023 -0.0068 0.0008 -0.0030 0.0180 -0.1145 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0031 -0.0133 -0.0103 -0.0326 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0024 -0.0108 -0.0042 -0.0158 22 FE1 3d1+ 0.0037 0.0000 -0.0005 0.0008 -0.0001 -0.0002 0.0006 -0.0050 -0.0006 -0.0218 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0000 -0.0022 0.0102 0.0018 0.0153 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0004 -0.0001 -0.0013 0.0079 0.0002 0.0074 25 FE1 3d2+ 0.0032 -0.0001 0.0001 -0.0024 -0.0007 0.0002 -0.0002 -0.0021 -0.0008 -0.0140 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0013 -0.0024 -0.0005 -0.0001 -0.0003 0.0005 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0042 0.0020 -0.0001 0.0006 0.0000 0.0009 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0008 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0015 0.0007 0.0002 -0.0006 0.0204 0.0043 -0.0492 0.0396 31 FE2 1s 0.7788 -0.0012 0.0024 0.0011 0.0000 -0.0002 0.0440 0.0095 -0.1078 0.0835 32 FE2 1s 0.5027 -0.0003 0.0042 0.0013 0.0014 -0.0040 0.0314 0.0068 -0.0862 0.0843 33 FE2 1s 0.0094 -0.0017 -0.0084 -0.0021 -0.0039 0.0114 -0.1002 -0.0212 0.1932 -0.0778 34 FE2 1s 0.0029 0.0080 -0.0356 -0.0133 0.0016 -0.0038 0.0056 -0.0148 0.0173 -0.0618 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0015 0.0000 0.0007 -0.0014 -0.0012 0.0082 0.0259 36 FE2 2px 0.0000 0.0000 0.0357 -0.1069 0.0001 0.0001 0.0008 -0.0042 -0.0002 -0.0053 37 FE2 2px -0.0002 0.0000 0.2375 -0.7107 0.0009 0.0003 0.0059 -0.0296 -0.0014 -0.0380 38 FE2 2px 0.0006 0.0000 0.1210 -0.3623 0.0006 0.0002 0.0020 -0.0087 -0.0013 -0.0172 39 FE2 2px 0.0020 -0.0001 0.0001 0.0026 -0.0001 -0.0002 -0.0055 0.0244 0.0018 0.0392 40 FE2 2px -0.0050 0.0001 -0.0013 0.0005 -0.0002 -0.0001 -0.0039 0.0128 0.0067 0.0598 41 FE2 2pz -0.0003 0.0000 0.1066 0.0356 0.0004 -0.0013 0.0049 0.0010 -0.0071 -0.0053 42 FE2 2pz -0.0019 0.0003 0.7089 0.2369 0.0027 -0.0085 0.0342 0.0069 -0.0507 -0.0382 43 FE2 2pz -0.0020 0.0000 0.3647 0.1220 0.0014 -0.0042 0.0104 0.0022 -0.0081 -0.0384 44 FE2 2pz 0.0001 -0.0027 -0.0145 -0.0042 -0.0033 0.0095 -0.0397 -0.0094 0.0275 0.1914 45 FE2 2pz 0.0006 0.0021 -0.0103 -0.0040 0.0005 -0.0014 -0.0003 -0.0029 -0.0231 0.1075 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0001 0.0001 -0.0001 -0.0020 0.0001 0.0293 0.0156 47 FE2 3d0 0.0017 -0.0002 -0.0024 -0.0009 -0.0015 0.0044 -0.0033 -0.0009 0.0199 0.0079 48 FE2 3d0 -0.0074 -0.0018 -0.0040 0.0028 -0.0011 0.0030 0.0019 0.0049 -0.0183 0.1134 49 FE2 3d1+ 0.0075 -0.0001 -0.0001 0.0029 0.0000 0.0000 0.0007 0.0077 -0.0026 0.0227 50 FE2 3d1+ 0.0045 -0.0001 -0.0004 0.0020 -0.0004 -0.0002 0.0002 0.0068 -0.0024 0.0005 51 FE2 3d1+ 0.0063 -0.0002 -0.0007 0.0030 0.0004 0.0002 0.0030 -0.0130 -0.0046 -0.0377 52 FE2 3d2+ 0.0071 -0.0001 0.0004 0.0012 0.0004 0.0001 0.0010 0.0041 -0.0049 -0.0060 53 FE2 3d2+ 0.0040 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0007 0.0032 -0.0032 -0.0101 54 FE2 3d2+ 0.0015 0.0001 -0.0001 0.0013 -0.0005 -0.0002 0.0008 0.0012 0.0019 -0.0113 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0004 0.0000 0.0001 0.0007 0.0001 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0035 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0012 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0009 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0000 59 H1 1s -0.0017 0.0001 -0.0003 -0.0001 0.0000 0.0002 -0.0820 0.0863 -0.1242 -0.1362 60 H1 1s -0.0026 -0.0008 0.0005 0.0013 0.0005 0.0000 -0.0040 0.0156 -0.0454 -0.0474 61 H23 1s 0.0022 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1019 -0.1221 -0.2344 0.0865 62 H23 1s 0.0026 -0.0018 0.0024 -0.0002 0.0000 -0.0007 0.0003 -0.0158 -0.0894 -0.0061 63 O1 1s -0.0024 -0.0006 -0.0025 0.0015 0.0042 -0.0018 0.3155 -0.3007 -0.0074 -0.0482 64 O1 1s 0.0013 -0.0007 0.0053 -0.0026 -0.0044 0.0006 -0.3704 0.3611 0.0158 0.0937 65 O1 2px -0.0054 -0.0004 -0.0033 0.0012 0.0036 -0.0016 -0.0238 0.0425 -0.2682 -0.2959 66 O1 2px -0.0044 0.0006 -0.0035 -0.0007 0.0022 -0.0018 -0.0099 0.0176 -0.2161 -0.2483 67 O1 2px 0.0013 0.0018 -0.0001 -0.0007 0.0002 0.0009 -0.0225 0.0077 -0.0179 -0.0603 68 O1 2pz -0.0108 0.0007 -0.0033 0.0006 -0.0037 0.0008 -0.0065 0.0230 -0.0036 0.1618 69 O1 2pz -0.0077 -0.0002 -0.0035 0.0013 -0.0033 0.0005 -0.0051 0.0154 0.0007 0.1285 70 O1 2pz -0.0019 0.0017 -0.0044 -0.0002 0.0016 -0.0029 -0.0031 0.0098 0.0367 -0.0778 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0004 0.0039 -0.0041 0.0057 0.0060 72 O1 3d1+ 0.0003 -0.0003 0.0013 -0.0008 0.0015 -0.0005 -0.0005 0.0005 0.0023 0.0007 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0008 0.0006 -0.0127 0.0123 -0.0069 -0.0080 74 O23 1s 0.0010 -0.0013 -0.0023 -0.0028 -0.0014 -0.0067 0.4205 0.4484 -0.0080 0.0079 75 O23 1s -0.0001 -0.0011 0.0056 0.0066 0.0033 0.0045 -0.4901 -0.5338 0.0216 -0.0418 76 O23 2px -0.0013 0.0006 0.0015 0.0010 -0.0002 0.0027 0.0059 0.0274 0.2566 0.0027 77 O23 2px 0.0000 -0.0005 0.0031 -0.0006 -0.0015 0.0016 0.0011 0.0086 0.2048 -0.0184 78 O23 2px 0.0062 -0.0020 0.0015 -0.0022 0.0013 -0.0005 0.0171 0.0026 0.0122 -0.0782 79 O23 2py -0.0039 0.0010 0.0023 0.0031 0.0016 0.0053 0.0130 0.0385 0.4330 -0.2035 80 O23 2py -0.0015 -0.0007 0.0039 0.0022 0.0017 0.0037 0.0030 0.0156 0.3479 -0.1823 81 O23 2py -0.0016 -0.0035 0.0017 0.0003 0.0006 -0.0015 0.0310 0.0213 0.0200 -0.0360 82 O23 2pz 0.0069 0.0007 -0.0015 -0.0021 0.0019 0.0046 0.0101 -0.0158 -0.0452 0.1392 83 O23 2pz 0.0053 -0.0008 -0.0019 -0.0038 0.0020 0.0036 0.0075 -0.0087 -0.0280 0.1217 84 O23 2pz 0.0118 0.0030 -0.0078 -0.0068 0.0011 -0.0057 0.0055 -0.0233 0.0583 -0.3051 85 O23 3d2- 0.0004 0.0003 0.0011 0.0003 -0.0004 0.0013 -0.0146 -0.0156 -0.0109 0.0059 86 O23 3d1- -0.0007 0.0006 -0.0011 -0.0017 0.0009 0.0019 0.0007 0.0008 -0.0034 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0002 0.0006 -0.0005 0.0047 0.0057 0.0107 -0.0063 88 O23 3d1+ -0.0003 0.0003 -0.0009 -0.0003 -0.0003 0.0009 0.0002 0.0002 -0.0021 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0010 0.0083 0.0096 0.0068 -0.0017 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0006 -0.0018 -0.0015 -0.0009 0.0067 0.0134 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0003 0.0014 0.0022 0.0019 -0.0152 -0.0332 92 N12 2px -0.0010 -0.0005 -0.0009 0.0001 0.0017 0.0015 0.0034 -0.0044 -0.0089 -0.0486 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0008 0.0026 0.0042 0.0018 -0.0265 -0.0598 94 N12 2py 0.0009 -0.0006 -0.0016 -0.0015 0.0006 0.0014 0.0029 0.0020 -0.0125 -0.0769 95 N12 2pz -0.0005 0.0001 -0.0001 -0.0001 0.0007 0.0019 0.0037 0.0016 -0.0199 -0.0502 96 N12 2pz -0.0012 -0.0012 0.0008 -0.0001 -0.0001 0.0045 0.0014 0.0029 -0.0218 -0.0423 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0058 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0006 -0.0018 0.0001 0.0080 0.0164 99 N3 2px -0.0004 -0.0015 0.0009 0.0000 -0.0006 0.0013 -0.0004 -0.0001 -0.0021 0.0195 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0032 -0.0001 -0.0122 -0.0301 101 N3 2pz 0.0012 -0.0015 0.0003 0.0004 -0.0037 0.0016 0.0038 -0.0007 -0.0148 -0.0343 102 N45 1s -0.0001 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0035 0.0033 0.0231 -0.0465 103 N45 2px 0.0043 -0.0001 0.0013 0.0016 0.0001 0.0000 0.0067 -0.0089 -0.0545 0.1139 104 N45 2px 0.0041 -0.0003 0.0023 0.0038 0.0007 0.0006 0.0101 -0.0222 -0.0488 0.0672 105 N45 2py 0.0074 -0.0001 0.0023 0.0031 0.0002 0.0000 0.0119 -0.0165 -0.0942 0.1949 106 N45 2py 0.0029 -0.0002 0.0033 0.0045 -0.0004 0.0005 0.0108 -0.0111 -0.0723 0.1608 107 N45 2pz -0.0060 0.0001 -0.0017 -0.0026 -0.0002 0.0000 -0.0104 0.0134 0.0773 -0.1560 108 N45 2pz -0.0082 0.0003 -0.0035 -0.0014 -0.0002 -0.0003 -0.0007 0.0182 0.0741 -0.1760 109 N6 1s 0.0025 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0043 0.0089 -0.0472 110 N6 2px 0.0087 -0.0002 -0.0012 0.0025 0.0002 0.0002 0.0042 -0.0224 0.0411 -0.2344 111 N6 2px 0.0112 -0.0001 -0.0015 0.0023 0.0003 -0.0002 0.0056 -0.0273 0.0294 -0.2298 112 N6 2pz 0.0062 -0.0001 -0.0008 0.0018 0.0002 0.0001 0.0027 -0.0162 0.0290 -0.1654 113 N6 2pz 0.0066 -0.0001 -0.0016 0.0027 0.0003 0.0001 0.0069 -0.0170 0.0265 -0.1822 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8856 -0.8123 -0.8029 -0.7702 -0.7569 -0.7255 -0.7132 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9907 1.0138 1 FE1 1s -0.0229 -0.0407 0.0117 0.0020 0.0125 -0.0049 0.0038 -0.0003 -0.0015 0.0003 2 FE1 1s -0.0499 -0.0772 0.0226 0.0033 0.0219 -0.0094 0.0055 -0.0005 -0.0031 0.0016 3 FE1 1s -0.0347 -0.1060 0.0280 0.0087 0.0436 -0.0219 0.0104 -0.0012 -0.0028 -0.0043 4 FE1 1s -0.0022 0.0632 0.0079 0.0281 0.0640 0.1807 0.1061 0.0068 0.0049 0.0180 5 FE1 1s 0.0159 -0.1432 -0.1144 -0.1228 -0.2934 -0.3755 -0.2095 -0.0179 0.0408 -0.0015 6 FE1 1s -0.0480 0.0026 -0.0046 -0.0019 0.0315 0.0017 0.0651 -0.0037 0.0018 -0.0014 7 FE1 2px 0.0057 -0.0024 -0.0050 0.0059 -0.0005 0.0043 -0.0035 -0.0002 -0.0018 -0.0007 8 FE1 2px 0.0402 -0.0168 -0.0355 0.0416 -0.0033 0.0306 -0.0250 -0.0016 -0.0128 -0.0049 9 FE1 2px 0.0178 -0.0102 -0.0105 0.0263 0.0057 0.0297 -0.0313 0.0025 -0.0064 0.0044 10 FE1 2px -0.0327 0.0183 0.0370 -0.0024 0.0042 -0.0162 0.0031 0.0040 0.0695 0.0111 11 FE1 2px 0.0170 0.0460 0.0265 -0.1109 -0.0358 -0.1290 0.1434 -0.0171 -0.0375 -0.0254 12 FE1 2pz 0.0019 -0.0033 0.0012 0.0026 0.0072 0.0025 0.0043 0.0000 0.0001 0.0002 13 FE1 2pz 0.0134 -0.0232 0.0088 0.0182 0.0510 0.0182 0.0308 0.0002 0.0009 0.0016 14 FE1 2pz -0.0037 -0.0327 0.0121 0.0183 0.0558 0.0227 0.0389 0.0001 0.0015 0.0013 15 FE1 2pz 0.1005 0.0497 -0.0334 -0.0671 -0.2119 -0.1695 -0.1930 -0.0012 -0.0092 -0.0288 16 FE1 2pz 0.0746 0.1176 -0.0080 0.0031 -0.0952 0.0352 -0.1240 0.0095 -0.0099 -0.0015 17 FE1 3d0 -0.0270 -0.2161 0.0917 -0.1706 -0.4984 0.5177 0.2522 -0.0087 0.0303 0.0698 18 FE1 3d0 -0.0180 -0.0827 0.0348 -0.0684 -0.1952 0.2121 0.1115 -0.0044 0.0128 0.0283 19 FE1 3d0 -0.1021 0.0588 0.0249 0.0647 0.0871 0.2063 0.0733 0.0093 -0.0012 0.0219 20 FE1 3d1+ 0.0379 0.0122 -0.0337 0.0042 0.0253 -0.0646 0.0149 -0.1755 -0.0089 0.5665 21 FE1 3d1+ 0.0194 0.0088 -0.0208 -0.0122 0.0018 -0.0522 0.0371 -0.0617 -0.0114 0.1826 22 FE1 3d1+ 0.0253 0.0047 0.0144 -0.1442 -0.0140 -0.1364 0.1761 -0.0397 -0.0835 -0.0604 23 FE1 3d2+ -0.0181 0.0062 0.0390 0.0351 -0.0100 0.0094 -0.0165 -0.8610 0.0192 -0.1267 24 FE1 3d2+ -0.0086 0.0018 0.0236 0.0385 -0.0068 0.0185 -0.0252 -0.2623 0.0175 -0.0344 25 FE1 3d2+ 0.0027 -0.0035 0.0782 -0.0183 0.0392 0.0246 -0.0284 0.0129 -0.0570 0.0255 26 FE1 4f0 0.0004 0.0009 -0.0002 0.0000 0.0011 -0.0002 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0011 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0009 0.0001 28 FE1 4f2+ 0.0009 -0.0001 -0.0015 -0.0010 0.0003 0.0008 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0005 -0.0001 0.0003 0.0010 0.0007 0.0010 -0.0001 0.0001 0.0001 30 FE2 1s 0.0346 0.0020 0.0010 0.0017 0.0048 0.0107 0.0103 0.0000 0.0194 0.0019 31 FE2 1s 0.0723 0.0108 -0.0004 0.0037 0.0089 0.0229 0.0213 0.0000 0.0367 0.0039 32 FE2 1s 0.0756 -0.0169 0.0116 0.0039 0.0168 0.0256 0.0280 0.0000 0.0235 0.0042 33 FE2 1s -0.0642 -0.1360 -0.0033 -0.0534 -0.1114 -0.1955 -0.1539 -0.0034 -0.0132 -0.0298 34 FE2 1s 0.0016 0.2033 0.1037 0.1328 0.2764 0.3893 0.1927 0.0189 -0.0380 0.0061 35 FE2 1s 0.0298 0.0263 -0.0045 -0.0076 -0.0424 -0.0085 -0.0640 0.0026 -0.0039 -0.0001 36 FE2 2px 0.0053 0.0032 0.0113 -0.0017 0.0005 -0.0002 -0.0006 0.0006 0.0020 0.0000 37 FE2 2px 0.0384 0.0230 0.0813 -0.0125 0.0035 -0.0014 -0.0041 0.0042 0.0146 -0.0003 38 FE2 2px 0.0192 0.0113 0.0400 -0.0082 0.0051 0.0059 -0.0071 0.0021 -0.0163 0.0005 39 FE2 2px -0.0359 -0.0395 -0.1357 -0.0176 -0.0129 -0.0273 0.0422 -0.0246 -0.0618 -0.0174 40 FE2 2px -0.0746 -0.0461 -0.1524 0.0851 -0.0267 0.0002 -0.0058 0.0032 0.1565 -0.0029 41 FE2 2pz -0.0055 0.0084 -0.0019 0.0011 0.0018 0.0027 0.0024 0.0000 0.0008 -0.0002 42 FE2 2pz -0.0395 0.0603 -0.0140 0.0079 0.0133 0.0194 0.0173 0.0001 0.0054 -0.0018 43 FE2 2pz -0.0382 0.0385 -0.0095 0.0056 0.0102 0.0187 0.0182 -0.0003 0.0022 0.0025 44 FE2 2pz 0.1994 -0.1662 0.0370 -0.0508 -0.1257 -0.1612 -0.1476 0.0004 -0.0121 -0.0273 45 FE2 2pz 0.1123 -0.0346 0.0321 -0.0033 0.0105 0.0213 -0.0308 0.0032 -0.0068 -0.0018 46 FE2 3d0 0.0127 0.0211 -0.0009 0.0044 0.0095 0.0487 0.0417 0.0049 0.0059 -0.3601 47 FE2 3d0 0.0100 0.0170 -0.0024 0.0002 -0.0046 0.0153 0.0074 0.0013 0.0014 -0.0908 48 FE2 3d0 0.0990 0.0055 -0.0377 -0.0207 -0.1386 -0.0941 -0.0445 -0.0005 0.0220 -0.0104 49 FE2 3d1+ -0.0136 0.0046 0.0028 -0.0230 0.0134 0.0182 -0.0083 -0.0238 -0.1804 0.2579 50 FE2 3d1+ 0.0044 0.0115 0.0282 -0.0283 0.0124 0.0136 -0.0085 -0.0095 -0.1278 0.0650 51 FE2 3d1+ 0.0565 0.0224 0.1074 -0.1172 0.0175 -0.0381 0.0404 -0.0174 -0.1708 -0.0254 52 FE2 3d2+ 0.0147 -0.0010 -0.0054 0.0460 -0.0232 -0.0129 0.0268 -0.0163 -0.1310 -0.5184 53 FE2 3d2+ 0.0193 0.0050 0.0169 0.0209 -0.0132 -0.0091 0.0195 -0.0057 -0.0898 -0.1236 54 FE2 3d2+ -0.0040 0.0137 -0.0037 0.0702 0.0065 0.0785 -0.0720 0.0127 -0.0517 0.0380 55 FE2 4f0 0.0003 0.0014 0.0004 -0.0001 0.0000 0.0019 0.0013 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0003 57 FE2 4f2+ -0.0011 -0.0002 -0.0014 0.0021 -0.0009 -0.0006 0.0009 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0014 0.0002 -0.0002 -0.0004 -0.0011 -0.0010 0.0000 -0.0002 -0.0001 59 H1 1s 0.0977 -0.0044 -0.0197 -0.0430 -0.0135 0.0355 -0.0054 -0.0038 0.0596 -0.0169 60 H1 1s 0.0084 0.0220 -0.0673 -0.0420 -0.0352 -0.0288 0.0530 -0.0124 0.0713 -0.0288 61 H23 1s -0.1671 0.0163 0.0213 0.0141 -0.0706 0.0230 0.0264 0.0036 -0.0540 0.0075 62 H23 1s -0.0704 0.0713 0.0403 0.0240 -0.0458 0.0630 -0.0628 0.0126 -0.0673 0.0277 63 O1 1s 0.0234 0.0033 -0.0323 -0.0304 -0.0136 0.0026 -0.0006 -0.0172 0.0520 -0.0304 64 O1 1s -0.0603 0.0035 0.0160 0.0573 0.0032 -0.0688 0.0541 0.0337 -0.0309 0.0550 65 O1 2px 0.2057 -0.0018 -0.0551 -0.0905 -0.0266 0.0577 -0.0097 -0.0142 0.1483 -0.0369 66 O1 2px 0.1891 -0.0158 -0.0163 -0.0683 -0.0140 0.0798 -0.0213 -0.0170 0.1050 -0.0449 67 O1 2px 0.0728 -0.0254 0.0676 0.0145 0.0157 0.0807 -0.0680 0.0019 -0.0366 -0.0026 68 O1 2pz 0.0040 0.2604 0.2851 -0.0188 0.1246 0.1258 0.0991 0.0373 0.3106 0.0242 69 O1 2pz 0.0095 0.2148 0.2473 -0.0384 0.1002 0.0916 0.0881 0.0387 0.2329 0.0266 70 O1 2pz -0.1673 0.0524 -0.0171 0.1836 0.1813 0.2694 0.0595 0.0266 0.1246 0.0443 71 O1 3d0 -0.0057 -0.0007 -0.0015 0.0033 0.0000 -0.0043 -0.0002 -0.0010 -0.0048 0.0008 72 O1 3d1+ -0.0042 -0.0023 -0.0014 0.0031 0.0006 0.0015 -0.0009 0.0012 0.0009 0.0022 73 O1 3d2+ 0.0065 -0.0014 -0.0013 -0.0023 -0.0019 0.0025 0.0007 -0.0004 0.0034 -0.0016 74 O23 1s -0.0623 0.0302 0.0204 0.0132 -0.0414 0.0053 -0.0250 0.0176 -0.0435 0.0256 75 O23 1s 0.1124 -0.0163 -0.0105 -0.0154 0.1023 0.0234 -0.0434 -0.0355 0.0190 -0.0448 76 O23 2px 0.0831 -0.0550 -0.1936 -0.5576 0.3372 0.1806 -0.2377 -0.0756 0.0535 -0.0510 77 O23 2px 0.0764 -0.0242 -0.1466 -0.4578 0.2850 0.1588 -0.2229 -0.0789 0.0281 -0.0476 78 O23 2px 0.0581 0.0284 0.1048 -0.0383 0.1099 0.1757 -0.2319 0.0077 -0.1361 0.0417 79 O23 2py 0.3754 -0.0297 0.0556 0.2805 -0.0365 -0.1476 0.1048 0.0268 0.1230 0.0081 80 O23 2py 0.3084 0.0093 0.0483 0.2293 -0.0386 -0.1329 0.0534 0.0228 0.0842 -0.0010 81 O23 2py 0.0410 0.0361 -0.0118 0.0193 -0.0185 -0.0755 0.0431 -0.0082 0.0280 -0.0268 82 O23 2pz 0.2553 0.2617 -0.3834 0.1507 0.1693 0.3183 0.3346 -0.0413 -0.2434 0.0293 83 O23 2pz 0.2055 0.1973 -0.3278 0.1402 0.1311 0.2724 0.2542 -0.0439 -0.1776 0.0222 84 O23 2pz -0.1579 0.1469 0.1265 0.0224 0.3900 0.3008 0.4502 -0.0171 -0.1527 -0.0097 85 O23 3d2- -0.0087 -0.0009 0.0023 0.0014 -0.0049 0.0019 0.0036 0.0014 -0.0031 0.0009 86 O23 3d1- 0.0000 0.0017 -0.0032 0.0010 -0.0008 0.0013 -0.0041 -0.0002 0.0017 0.0015 87 O23 3d0 0.0066 -0.0010 0.0015 -0.0018 0.0039 -0.0043 -0.0053 0.0011 0.0039 -0.0009 88 O23 3d1+ 0.0014 0.0015 0.0001 0.0032 -0.0018 -0.0014 0.0015 0.0024 -0.0002 0.0002 89 O23 3d2+ 0.0032 0.0005 -0.0008 0.0016 0.0015 -0.0026 -0.0001 0.0019 0.0010 -0.0005 90 N12 1s 0.0162 0.0693 -0.0249 -0.0547 -0.0769 -0.0631 0.0030 -0.0035 -0.0050 -0.0068 91 N12 2px -0.0400 -0.1603 0.0635 0.1347 0.1879 0.1496 -0.0111 0.0045 0.0131 0.0236 92 N12 2px -0.0433 -0.1575 0.0417 0.2098 0.1917 0.2482 -0.0945 0.0358 0.0283 0.0489 93 N12 2py -0.0668 -0.2817 0.1023 0.2366 0.3269 0.2674 -0.0244 0.0266 0.0169 0.0339 94 N12 2py -0.0780 -0.2424 0.1209 0.2237 0.3112 0.2905 -0.0166 0.0302 0.0043 0.0580 95 N12 2pz -0.0555 -0.2343 0.0866 0.1905 0.2496 0.2274 -0.0162 0.0139 0.0145 0.0312 96 N12 2pz -0.0595 -0.2818 0.0953 0.2264 0.3377 0.2444 0.0085 0.0301 0.0325 0.0535 97 N3 1s 0.0063 0.0248 -0.0064 0.0294 -0.0239 0.0353 -0.0807 0.0046 0.0034 0.0055 98 N3 2px 0.0179 0.0646 -0.0158 0.0754 -0.0715 0.1007 -0.2139 0.0151 0.0084 0.0122 99 N3 2px 0.0224 0.0241 -0.0048 0.1004 -0.0382 0.1077 -0.2348 0.0282 0.0086 0.0388 100 N3 2pz -0.0346 -0.1240 0.0303 -0.1611 0.1220 -0.1923 0.4301 -0.0317 -0.0158 -0.0388 101 N3 2pz -0.0305 -0.1544 0.0435 -0.1951 0.1632 -0.2447 0.5337 -0.0570 -0.0349 -0.0720 102 N45 1s -0.0780 0.0383 -0.0586 0.0233 0.0005 0.0130 0.0229 0.0005 0.0499 0.0008 103 N45 2px 0.1941 -0.0941 0.1407 -0.0545 -0.0059 -0.0331 -0.0567 -0.0013 -0.1256 -0.0041 104 N45 2px 0.2192 -0.0462 0.2372 -0.1192 -0.0029 -0.0459 -0.0492 -0.0049 -0.1923 -0.0076 105 N45 2py 0.3368 -0.1573 0.2617 -0.1030 -0.0061 -0.0552 -0.1034 -0.0006 -0.2172 0.0021 106 N45 2py 0.2841 -0.1148 0.2001 -0.0654 -0.0335 -0.0415 -0.1065 0.0020 -0.1908 0.0068 107 N45 2pz -0.2747 0.1217 -0.2141 0.0796 0.0049 0.0413 0.0784 -0.0001 0.1788 0.0041 108 N45 2pz -0.3085 0.1988 -0.2435 0.1339 0.0023 0.0907 0.1337 0.0044 0.2112 0.0010 109 N6 1s -0.0093 0.0399 0.0401 -0.0138 0.0112 0.0165 0.0026 -0.0007 -0.0528 0.0014 110 N6 2px -0.0433 0.1973 0.2054 -0.0666 0.0586 0.0842 0.0116 -0.0017 -0.2614 0.0087 111 N6 2px -0.0094 0.1840 0.2476 -0.0712 0.0772 0.0961 0.0039 -0.0006 -0.2893 0.0143 112 N6 2pz -0.0276 0.1369 0.1507 -0.0459 0.0393 0.0560 0.0059 -0.0002 -0.1859 0.0062 113 N6 2pz -0.0295 0.1715 0.1550 -0.0636 0.0467 0.0680 0.0374 -0.0024 -0.2040 0.0025 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1995 -0.1737 -0.1621 -0.1415 -0.1315 -0.1045 -0.0893 Occ. No. 0.9889 1.4320 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0060 -0.0171 -0.0012 0.0001 0.0002 0.0014 -0.0234 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0167 -0.0364 -0.0015 0.0038 0.0003 0.0048 -0.0520 3 FE1 1s -0.0043 -0.0113 -0.0007 -0.0014 -0.0400 -0.0069 -0.0130 0.0016 -0.0038 -0.0493 4 FE1 1s 0.0102 0.0401 -0.0069 -0.0261 0.3569 0.0630 0.1036 -0.0682 0.0965 0.6494 5 FE1 1s 0.0362 0.0074 0.0608 -1.8271 -1.9643 -0.4837 0.4033 0.2902 -3.2895 -0.4006 6 FE1 1s 0.0089 0.0054 0.0029 -0.0825 0.6233 0.0381 -0.8650 -0.1068 -3.4304 -2.1182 7 FE1 2px 0.0017 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0020 0.0004 0.0006 8 FE1 2px 0.0125 -0.0022 -0.0014 0.0007 -0.0005 0.0124 -0.0010 -0.0147 0.0030 0.0042 9 FE1 2px -0.0022 -0.0006 -0.0018 0.0011 0.0040 -0.0105 -0.0022 0.0002 0.0033 0.0070 10 FE1 2px -0.0287 -0.0013 0.0416 -0.0092 -0.0436 0.2778 0.0062 -0.0714 -0.0087 -0.0680 11 FE1 2px 0.0305 -0.0035 -0.0128 -0.0504 0.0052 0.1740 -0.3249 2.1994 0.0267 -0.0974 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0006 -0.0003 0.0032 0.0003 -0.0027 0.0004 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0081 -0.0045 -0.0020 0.0234 0.0025 -0.0193 0.0027 14 FE1 2pz 0.0001 0.0018 0.0006 -0.0105 0.0167 0.0022 -0.0107 -0.0023 0.0004 0.0261 15 FE1 2pz -0.0049 -0.0447 -0.0007 0.0422 -0.1949 -0.0389 0.1924 0.0671 -0.1234 -0.3369 16 FE1 2pz -0.0188 -0.0144 -0.0134 0.6136 0.8016 0.2165 -1.2124 -0.2441 2.5000 1.3494 17 FE1 3d0 -0.0301 0.0565 0.0068 -0.0004 -0.0206 -0.0044 0.0232 0.0039 -0.0191 -0.0280 18 FE1 3d0 -0.0030 0.0319 0.0039 0.0139 -0.0031 -0.0043 0.0111 0.0018 0.0079 -0.0170 19 FE1 3d0 -0.0175 0.0177 -0.0095 0.1077 0.1449 0.0701 0.0496 -0.0252 -0.0210 0.0973 20 FE1 3d1+ -0.6486 -0.0260 -0.0135 -0.0004 0.0031 -0.0091 -0.0070 -0.0198 0.0063 0.0060 21 FE1 3d1+ -0.2043 -0.0104 -0.0065 -0.0003 0.0025 -0.0171 -0.0061 0.0033 0.0037 0.0028 22 FE1 3d1+ 0.0800 0.0044 -0.0503 0.0092 0.0246 -0.0466 0.1037 -0.3709 -0.0310 0.0905 23 FE1 3d2+ 0.1488 0.0003 -0.0230 -0.0006 -0.0030 0.0154 0.0060 -0.0014 -0.0048 -0.0020 24 FE1 3d2+ 0.0400 -0.0007 -0.0005 -0.0014 -0.0060 0.0057 0.0003 -0.0103 -0.0018 -0.0119 25 FE1 3d2+ -0.0303 0.0043 -0.0435 0.0046 0.0460 0.0855 0.0110 0.2038 -0.0042 0.1500 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0016 0.0016 -0.0019 0.0173 -0.0137 0.0001 -0.0114 0.0009 0.0161 -0.0329 31 FE2 1s 0.0033 0.0026 -0.0039 0.0429 -0.0306 -0.0003 -0.0216 0.0025 0.0365 -0.0778 32 FE2 1s 0.0029 0.0078 -0.0027 0.0238 -0.0305 0.0026 -0.0410 0.0004 0.0367 -0.0624 33 FE2 1s -0.0114 -0.0521 0.0145 -0.2680 0.1633 0.0053 0.1391 -0.0174 -0.2935 0.4706 34 FE2 1s -0.0412 -0.0059 -0.0608 1.5437 1.5812 0.4890 -1.2392 -0.3216 2.6286 2.7078 35 FE2 1s -0.0058 -0.0041 -0.0040 -0.4989 0.1947 0.0161 1.1890 0.0958 3.8923 0.4897 36 FE2 2px 0.0002 -0.0003 0.0021 -0.0002 -0.0006 0.0036 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0016 -0.0022 0.0157 -0.0013 -0.0042 0.0266 -0.0011 -0.0001 -0.0025 -0.0005 38 FE2 2px -0.0002 0.0004 -0.0105 -0.0020 -0.0013 -0.0038 -0.0048 0.0116 -0.0008 0.0002 39 FE2 2px 0.0237 0.0087 -0.0360 0.0369 0.0215 0.1277 0.0964 -0.2241 0.0137 -0.0229 40 FE2 2px -0.0112 -0.0045 0.0751 -0.0308 0.0275 -1.7413 -0.0068 -1.3267 0.0017 0.0402 41 FE2 2pz -0.0001 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz -0.0008 -0.0036 -0.0002 -0.0150 -0.0157 -0.0016 -0.0082 -0.0024 -0.0047 -0.0044 43 FE2 2pz 0.0021 0.0054 0.0006 0.0318 0.0007 -0.0021 0.0139 0.0007 0.0191 -0.0296 44 FE2 2pz -0.0112 -0.0484 -0.0042 -0.3546 -0.0971 0.0294 -0.2793 0.0007 -0.1576 0.2646 45 FE2 2pz -0.0086 -0.0051 -0.0128 1.3535 1.3229 0.0933 0.8114 0.0218 1.8702 0.7190 46 FE2 3d0 -0.2882 -0.7617 -0.0748 0.0198 0.0167 -0.0009 0.0182 0.0001 0.0206 0.0055 47 FE2 3d0 -0.0724 -0.2093 -0.0192 0.0003 -0.0024 0.0007 0.0138 -0.0029 0.0005 0.0055 48 FE2 3d0 0.0127 -0.0135 0.0294 -0.1507 -0.1101 -0.0709 0.0294 0.1139 -0.2270 -0.1129 49 FE2 3d1+ 0.2254 -0.2778 0.7858 0.0028 0.0027 -0.0187 0.0026 -0.0210 0.0042 0.0005 50 FE2 3d1+ 0.0561 -0.0725 0.1533 0.0000 -0.0014 0.0126 0.0007 -0.0046 -0.0003 -0.0036 51 FE2 3d1+ 0.0269 0.0112 -0.1211 -0.0183 -0.0047 -0.2568 0.0380 -0.2415 -0.0355 -0.0096 52 FE2 3d2+ -0.4680 0.3713 0.4328 0.0003 -0.0012 0.0106 0.0005 -0.0051 -0.0013 0.0050 53 FE2 3d2+ -0.1036 0.0954 0.0780 -0.0032 -0.0051 0.0111 -0.0005 0.0072 -0.0039 -0.0055 54 FE2 3d2+ -0.0122 -0.0023 -0.0468 0.0278 0.0414 -0.1495 0.0006 -0.1701 0.0369 0.0852 55 FE2 4f0 0.0002 0.0009 -0.0001 -0.0002 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0009 -0.0001 0.0000 0.0005 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0001 -0.0004 59 H1 1s 0.0143 -0.0112 0.0267 -0.0071 0.0188 -0.0035 0.0185 0.0093 -0.0196 0.0338 60 H1 1s 0.0262 -0.0056 0.0431 0.0383 -0.0578 -0.0652 -0.0419 0.0023 0.0803 -0.1503 61 H23 1s -0.0243 -0.0144 -0.0291 -0.0151 0.0322 0.0036 0.0336 -0.0051 -0.0349 0.0712 62 H23 1s -0.0284 -0.0012 -0.0437 0.1000 -0.0698 0.0377 -0.0096 -0.0038 0.1501 -0.3093 63 O1 1s 0.0261 -0.0048 0.0437 -0.0220 0.0440 -0.0319 0.0287 0.0252 -0.0256 0.0502 64 O1 1s -0.0404 0.0061 -0.0537 0.0760 -0.1425 0.1723 -0.0741 -0.1133 0.0940 -0.2032 65 O1 2px 0.0283 -0.0206 0.0688 0.0176 -0.0278 0.0487 -0.0063 -0.0429 0.0167 -0.0115 66 O1 2px 0.0355 -0.0226 0.0672 -0.0107 -0.0316 0.1004 -0.0334 -0.0802 0.0106 0.0102 67 O1 2px 0.0055 -0.0014 -0.0069 -0.1473 0.1937 0.3702 0.1480 -0.0748 -0.2671 0.5086 68 O1 2pz -0.0480 0.0452 0.1112 -0.0200 -0.0020 -0.0409 0.0310 -0.0452 -0.0065 0.0235 69 O1 2pz -0.0508 0.0413 0.0945 -0.0276 0.0059 -0.0566 0.0548 -0.0577 -0.0184 0.0496 70 O1 2pz -0.0509 0.0142 0.0485 0.2079 0.1507 -0.1667 -0.1223 -0.5169 0.2523 0.0271 71 O1 3d0 -0.0010 0.0006 -0.0021 -0.0007 0.0007 -0.0036 -0.0018 0.0019 0.0007 0.0002 72 O1 3d1+ -0.0024 0.0003 0.0021 0.0011 0.0011 0.0008 -0.0006 0.0013 0.0007 0.0001 73 O1 3d2+ 0.0016 -0.0010 0.0021 0.0012 -0.0022 0.0031 -0.0009 -0.0022 0.0006 -0.0009 74 O23 1s -0.0313 -0.0064 -0.0437 -0.0416 0.0775 0.0332 0.0596 -0.0183 -0.0461 0.1106 75 O23 1s 0.0521 0.0203 0.0543 0.1447 -0.2287 -0.1726 -0.2081 0.0924 0.1995 -0.3969 76 O23 2px -0.0530 0.0615 0.0243 -0.0141 0.0038 0.0859 0.0128 -0.0610 -0.0100 -0.0099 77 O23 2px -0.0464 0.0620 0.0181 0.0125 -0.0023 0.0479 0.0325 -0.0412 0.0007 -0.0562 78 O23 2px -0.0367 0.0186 -0.0819 0.2475 -0.0417 0.6052 0.2031 -0.2674 0.2145 -0.2700 79 O23 2py 0.0849 -0.0057 0.0697 -0.0243 0.0442 0.0112 0.0314 -0.0069 -0.0265 0.0552 80 O23 2py 0.0964 0.0002 0.0675 0.0297 0.0391 0.0724 0.1109 -0.0487 -0.0176 0.0103 81 O23 2py 0.0394 0.0022 0.0312 0.2697 -0.3541 -0.0063 -0.0491 0.0539 0.3602 -1.2940 82 O23 2pz 0.0814 0.0599 -0.0981 -0.0422 -0.0095 0.0328 0.0597 0.0472 -0.0250 0.0456 83 O23 2pz 0.0786 0.0515 -0.0838 -0.0620 -0.0028 0.0361 0.0871 0.0571 -0.0442 0.0897 84 O23 2pz 0.0245 0.0325 -0.1001 0.3191 0.2204 0.5142 -0.3333 0.3308 0.3782 0.0533 85 O23 3d2- -0.0012 -0.0013 -0.0021 0.0018 -0.0029 -0.0039 -0.0025 0.0024 0.0009 -0.0018 86 O23 3d1- -0.0026 -0.0012 0.0018 -0.0018 -0.0020 -0.0002 -0.0004 0.0003 -0.0003 0.0001 87 O23 3d0 0.0014 0.0003 0.0021 -0.0012 0.0003 0.0039 -0.0027 -0.0024 0.0012 0.0011 88 O23 3d1+ -0.0007 -0.0003 0.0009 -0.0012 -0.0011 0.0011 0.0003 0.0028 -0.0007 -0.0003 89 O23 3d2+ 0.0022 0.0001 0.0008 -0.0011 0.0019 -0.0005 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0016 0.0084 -0.0297 0.0032 0.0253 -0.0045 -0.0122 -0.0355 91 N12 2px -0.0264 0.0065 0.0039 -0.0100 0.0196 -0.0200 0.0042 0.0628 -0.0084 0.0266 92 N12 2px -0.0585 0.0054 0.0172 0.0045 -0.0110 -0.0016 0.0590 -0.0098 -0.0480 -0.0186 93 N12 2py -0.0371 0.0118 0.0049 -0.0162 0.0291 -0.0003 0.0252 -0.0394 -0.0165 0.0688 94 N12 2py -0.0671 0.0127 -0.0087 0.0129 0.0175 0.0264 0.1548 -0.1386 -0.1012 0.1407 95 N12 2pz -0.0326 0.0103 0.0040 -0.0050 0.0414 0.0075 -0.0706 -0.0244 0.0749 0.0944 96 N12 2pz -0.0557 0.0126 0.0137 -0.0127 0.0101 0.0024 -0.0274 -0.0788 0.0716 0.0852 97 N3 1s -0.0099 -0.0008 0.0011 0.0042 -0.0123 -0.0080 0.0066 0.0096 -0.0031 -0.0158 98 N3 2px -0.0224 -0.0011 0.0025 0.0068 0.0022 -0.0073 -0.0365 0.0006 0.0325 0.0156 99 N3 2px -0.0532 -0.0009 0.0030 -0.0078 0.0312 0.0155 -0.0870 -0.1505 0.0931 0.0693 100 N3 2pz 0.0622 0.0045 -0.0046 -0.0103 0.0187 0.0139 0.0044 0.0077 0.0058 0.0517 101 N3 2pz 0.1053 0.0069 -0.0144 -0.0241 0.0023 0.0100 0.0486 0.0757 -0.0311 0.0612 102 N45 1s 0.0000 0.0020 0.0198 0.0452 -0.0018 0.0145 0.0078 0.0052 0.0253 -0.0406 103 N45 2px -0.0003 -0.0002 -0.0569 -0.0155 0.0309 -0.1010 0.0216 -0.0348 -0.0089 0.0286 104 N45 2px 0.0152 -0.0023 -0.1030 0.0323 0.0628 -0.1075 0.1160 -0.0339 0.0053 -0.0251 105 N45 2py 0.0033 -0.0078 -0.0969 -0.0282 0.0393 0.0475 0.0381 0.0444 -0.0410 0.1025 106 N45 2py 0.0002 -0.0075 -0.1003 0.0707 0.1068 0.1371 0.1698 0.1450 -0.0302 0.1778 107 N45 2pz 0.0014 0.0106 0.0809 0.0963 0.0416 -0.0029 0.0762 0.0188 0.1098 -0.0575 108 N45 2pz -0.0050 0.0003 0.1222 0.0389 -0.0592 -0.0389 -0.0265 0.0758 0.1767 -0.2375 109 N6 1s 0.0016 0.0029 -0.0202 0.0232 0.0017 -0.0153 0.0039 0.0002 0.0145 -0.0195 110 N6 2px 0.0088 0.0115 -0.1124 0.0157 -0.0220 -0.0072 -0.0246 0.0179 0.0212 -0.0480 111 N6 2px 0.0100 0.0167 -0.1576 -0.0209 -0.0515 0.1073 -0.1003 0.0547 0.0323 -0.0563 112 N6 2pz 0.0060 0.0131 -0.0798 0.0501 0.0243 0.0018 0.0470 -0.0001 0.0568 -0.0387 113 N6 2pz 0.0136 0.0104 -0.1087 0.0312 -0.0065 0.0390 0.0432 0.0104 0.0850 -0.1183 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0778 -0.0560 -0.0418 -0.0316 -0.0253 -0.0183 -0.0035 0.0091 0.0134 0.0349 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0024 -0.0018 -0.0008 -0.0015 0.0055 -0.0078 0.0022 0.0189 0.0132 0.0009 2 FE1 1s 0.0049 -0.0037 0.0010 -0.0003 0.0111 -0.0168 0.0012 0.0400 0.0078 0.0097 3 FE1 1s 0.0066 -0.0053 -0.0125 -0.0157 0.0147 -0.0183 0.0167 0.0520 0.1137 -0.0289 4 FE1 1s -0.1314 -0.0038 0.3531 0.1679 0.4723 -0.1363 0.4524 0.3223 -2.1942 0.5332 5 FE1 1s -0.2665 0.4952 3.8048 0.1074 -2.8771 0.3453 0.0634 -5.0837 -0.0706 -2.4636 6 FE1 1s 0.1765 0.3893 1.8742 0.3513 -0.6343 0.2231 -0.4099 -1.8650 -0.5882 -0.5567 7 FE1 2px 0.0023 0.0004 0.0006 -0.0011 -0.0008 0.0025 -0.0015 0.0005 -0.0004 -0.0016 8 FE1 2px 0.0166 0.0027 0.0045 -0.0079 -0.0060 0.0179 -0.0106 0.0035 -0.0028 -0.0114 9 FE1 2px 0.0193 -0.0014 0.0036 -0.0165 0.0037 0.0052 0.0030 -0.0126 -0.0051 0.0056 10 FE1 2px -0.4997 -0.1723 -0.0452 0.3855 -0.0082 0.1766 -0.0833 0.0458 0.0102 -0.0300 11 FE1 2px 0.0899 1.1803 -0.0192 0.1587 -0.4159 0.5389 -0.4059 1.0942 0.0442 -0.9710 12 FE1 2pz -0.0007 -0.0008 -0.0001 -0.0003 -0.0011 -0.0030 0.0039 0.0075 -0.0051 -0.0007 13 FE1 2pz -0.0051 -0.0055 -0.0004 -0.0024 -0.0076 -0.0218 0.0283 0.0544 -0.0374 -0.0050 14 FE1 2pz -0.0088 -0.0046 0.0051 0.0029 -0.0435 -0.0158 0.0187 -0.0145 0.0101 -0.0130 15 FE1 2pz 0.0856 0.0120 -0.3051 -0.1630 0.2976 0.2290 -0.6404 0.4343 0.5292 0.1366 16 FE1 2pz -0.1646 -0.3852 -1.2325 -0.1984 1.2352 -0.4516 1.0450 3.6453 0.0983 1.4022 17 FE1 3d0 0.0041 0.0006 0.0063 0.0009 0.0344 -0.0106 0.0638 0.0500 0.0789 0.0200 18 FE1 3d0 0.0030 0.0022 0.0231 0.0029 0.0270 -0.0099 0.0858 0.0127 -0.0001 -0.0150 19 FE1 3d0 0.0190 0.0092 -0.3630 0.2006 -0.5055 -0.0288 -0.3901 -0.9810 0.2266 0.1053 20 FE1 3d1+ -0.0159 -0.0264 0.0032 0.0101 -0.0101 0.0662 -0.0047 -0.0090 -0.0065 0.0046 21 FE1 3d1+ 0.0139 0.0029 0.0019 -0.0004 -0.0180 0.0437 -0.0036 0.0035 0.0019 0.0015 22 FE1 3d1+ 0.1510 -0.0168 -0.0211 0.0733 0.2844 -0.2061 0.1915 -0.2858 -0.1329 0.2543 23 FE1 3d2+ 0.0125 0.0167 -0.0016 -0.0049 -0.0176 0.0391 0.0085 0.0262 0.0074 -0.0122 24 FE1 3d2+ -0.0168 -0.0240 0.0041 -0.0117 -0.0265 0.0303 -0.0086 0.0285 0.0168 -0.0175 25 FE1 3d2+ 0.3189 0.5400 -0.0828 0.3774 0.2718 -0.0750 0.1920 -0.1700 -0.2061 0.2115 26 FE1 4f0 0.0003 0.0002 0.0003 0.0000 0.0008 0.0009 -0.0022 -0.0006 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0001 -0.0002 0.0003 -0.0004 -0.0003 0.0002 -0.0002 -0.0008 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0004 0.0002 -0.0015 0.0001 -0.0007 0.0004 0.0007 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0007 -0.0003 -0.0013 0.0002 30 FE2 1s 0.0000 -0.0019 0.0058 0.0056 -0.0374 -0.0004 -0.0450 0.0201 0.0412 0.0957 31 FE2 1s 0.0015 -0.0049 0.0065 0.0111 -0.0858 -0.0017 -0.0889 0.0406 0.0746 0.1989 32 FE2 1s -0.0071 -0.0015 0.0407 0.0202 -0.0881 0.0014 -0.1612 0.0678 0.1755 0.3061 33 FE2 1s -0.0353 -0.0398 -0.1962 0.0084 -0.1390 -0.2918 1.7720 -0.5249 -2.2572 -2.2582 34 FE2 1s -0.2228 -0.5674 -3.4282 -0.1345 1.8964 -0.5105 -0.9067 5.7229 3.1211 3.8201 35 FE2 1s 0.1321 -0.3392 -2.0681 -0.3694 1.0779 -0.0362 0.3419 1.5736 0.2323 0.2916 36 FE2 2px 0.0019 0.0000 0.0003 -0.0039 -0.0034 0.0039 -0.0017 0.0040 0.0016 -0.0055 37 FE2 2px 0.0137 0.0002 0.0023 -0.0288 -0.0253 0.0289 -0.0123 0.0291 0.0118 -0.0403 38 FE2 2px 0.0063 0.0059 -0.0015 0.0058 -0.0167 0.0228 -0.0088 0.0209 0.0042 -0.0247 39 FE2 2px -0.3226 -0.3472 0.0234 -0.0495 0.3448 -0.4000 0.2175 -0.5062 -0.0954 0.5775 40 FE2 2px 1.0915 -0.3704 0.2449 -1.5331 -0.4788 -0.4516 -0.2605 0.0911 0.2709 -0.2978 41 FE2 2pz 0.0014 0.0006 -0.0018 -0.0016 0.0108 0.0028 -0.0009 -0.0023 0.0029 -0.0047 42 FE2 2pz 0.0099 0.0047 -0.0135 -0.0121 0.0794 0.0204 -0.0064 -0.0169 0.0213 -0.0349 43 FE2 2pz 0.0086 0.0031 -0.0024 0.0009 0.0140 0.0057 0.0147 -0.0466 -0.0201 -0.0182 44 FE2 2pz -0.1772 -0.0944 0.0842 0.0343 -0.6902 -0.2303 -0.1310 1.1687 -0.0062 0.7557 45 FE2 2pz 0.2039 -0.3065 -2.8953 -0.5710 2.2700 0.2618 -0.8823 2.2878 0.9196 0.8581 46 FE2 3d0 -0.0049 0.0099 0.0742 0.0134 0.0119 -0.0005 0.0228 -0.0214 0.0287 -0.0003 47 FE2 3d0 0.0022 0.0071 0.0373 0.0117 0.0668 -0.0050 0.0507 0.0035 -0.0461 -0.0135 48 FE2 3d0 -0.0614 -0.1331 -0.4620 -0.4206 -0.7224 0.1843 -1.1990 1.0756 0.6092 0.3382 49 FE2 3d1+ -0.0022 0.0486 -0.0033 0.0091 0.0029 -0.0105 0.0054 -0.0058 -0.0037 0.0160 50 FE2 3d1+ -0.0336 0.0030 -0.0060 0.0098 -0.0025 0.0061 -0.0005 0.0018 0.0032 -0.0137 51 FE2 3d1+ 0.0434 -0.3007 0.0964 -0.2625 0.0593 -0.0631 -0.1063 0.0602 0.0549 -0.1351 52 FE2 3d2+ 0.0473 -0.0307 0.0069 -0.0114 -0.0005 -0.0078 -0.0073 0.0034 -0.0023 -0.0025 53 FE2 3d2+ -0.0145 -0.0296 0.0073 -0.0050 -0.0004 0.0095 -0.0120 0.0120 0.0062 -0.0110 54 FE2 3d2+ 0.3734 0.3130 -0.0932 0.0808 -0.0314 -0.2156 0.1594 -0.2131 -0.0128 0.2089 55 FE2 4f0 -0.0008 0.0005 0.0020 0.0007 0.0004 -0.0003 0.0013 0.0000 -0.0015 -0.0007 56 FE2 4f1+ -0.0013 0.0005 0.0003 -0.0020 -0.0010 0.0008 0.0001 0.0003 0.0000 0.0002 57 FE2 4f2+ 0.0012 -0.0013 0.0007 -0.0015 -0.0006 0.0006 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0014 0.0003 0.0000 -0.0001 0.0001 -0.0001 -0.0009 0.0007 59 H1 1s -0.0294 -0.0504 -0.0124 0.0000 -0.0138 0.0155 0.0285 -0.0027 -0.0791 -0.0102 60 H1 1s 0.2883 0.2933 0.0414 -0.1407 -0.1203 -0.1021 0.0986 0.1230 -0.2609 -0.2194 61 H23 1s 0.0079 0.0388 -0.0286 -0.0018 -0.0519 -0.0473 0.0132 0.0254 -0.1309 -0.0582 62 H23 1s -0.2122 -0.2855 0.0606 0.1304 0.1158 0.0538 0.3491 -0.0416 -0.5456 -0.3283 63 O1 1s -0.0442 -0.0406 -0.0003 0.0278 0.0084 -0.0098 0.0525 -0.0244 -0.0353 -0.0031 64 O1 1s 0.0474 0.0364 0.0211 -0.0491 -0.0303 0.0495 -0.1376 0.0885 0.1135 0.0200 65 O1 2px 0.0751 0.1213 0.0223 -0.0026 0.0430 -0.0508 0.0098 -0.0063 0.0665 -0.0674 66 O1 2px 0.0290 0.1316 0.0238 0.0152 0.0345 -0.0848 -0.0457 -0.0195 0.1927 -0.0681 67 O1 2px -1.4936 -1.6745 -0.1571 0.6482 -0.0670 0.3405 0.3792 -0.3670 -0.7665 0.9015 68 O1 2pz -0.0171 0.0160 0.0493 0.0671 0.0834 0.0314 -0.0165 0.0382 -0.0564 -0.0478 69 O1 2pz -0.0148 0.0163 0.0771 0.0805 0.2058 0.0412 -0.0122 0.0594 -0.1119 -0.0378 70 O1 2pz 0.2464 -0.3341 -0.3898 -0.4480 -0.6372 -0.7180 0.5158 -1.0924 0.4695 0.1981 71 O1 3d0 -0.0020 0.0013 0.0000 0.0021 0.0017 -0.0029 0.0007 -0.0032 0.0018 0.0026 72 O1 3d1+ 0.0000 -0.0011 -0.0011 -0.0006 -0.0025 -0.0025 0.0048 -0.0065 -0.0010 -0.0055 73 O1 3d2+ 0.0016 0.0018 -0.0012 -0.0031 -0.0023 -0.0008 0.0006 0.0019 -0.0093 -0.0055 74 O23 1s 0.0164 0.0385 0.0094 -0.0256 -0.0414 -0.0140 0.0458 0.0244 -0.0530 -0.1040 75 O23 1s 0.0459 -0.0238 0.0245 0.0686 0.1210 0.0293 -0.0956 -0.0641 0.1211 0.4236 76 O23 2px -0.0839 0.0335 -0.0194 -0.0954 -0.1102 -0.0545 -0.1127 0.0921 -0.0208 -0.0605 77 O23 2px -0.1130 0.0387 -0.0152 -0.1401 -0.1473 -0.0933 -0.1432 0.1630 -0.0973 -0.1572 78 O23 2px -0.0939 -0.2356 -0.1837 1.4679 1.7202 0.3554 1.2149 -1.6909 -0.0315 1.3212 79 O23 2py 0.1061 0.0928 -0.0520 0.0490 -0.0766 -0.0727 -0.0389 0.0341 -0.0948 0.1234 80 O23 2py 0.0903 0.1075 -0.0531 0.0936 0.0121 -0.1159 0.0295 0.0284 -0.2925 0.1586 81 O23 2py -1.1187 -1.5197 0.3355 -0.1974 0.9791 0.8203 -0.1036 -0.3774 1.1883 -0.7767 82 O23 2pz 0.0124 0.0006 0.1152 -0.0857 0.1518 -0.0208 0.0102 0.0274 -0.0766 -0.0550 83 O23 2pz 0.0108 0.0158 0.1730 -0.1245 0.3222 0.0047 -0.0008 0.0782 -0.1433 -0.0529 84 O23 2pz -0.1573 0.2932 -0.9910 1.3565 -1.0336 0.0248 0.6083 -0.8470 0.4829 -0.7291 85 O23 3d2- -0.0029 -0.0042 -0.0027 0.0025 -0.0004 -0.0020 0.0030 -0.0009 -0.0156 -0.0044 86 O23 3d1- 0.0016 -0.0033 0.0032 -0.0002 0.0056 -0.0018 -0.0097 0.0057 0.0008 0.0143 87 O23 3d0 0.0020 -0.0008 0.0019 -0.0017 -0.0007 0.0047 -0.0009 -0.0007 0.0039 -0.0011 88 O23 3d1+ -0.0031 0.0045 0.0008 -0.0036 0.0017 0.0060 -0.0013 0.0041 0.0016 0.0100 89 O23 3d2+ -0.0030 -0.0021 0.0017 -0.0011 0.0005 -0.0017 -0.0029 0.0008 0.0102 0.0021 90 N12 1s 0.0061 -0.0027 0.0040 0.0022 0.0143 -0.0024 -0.0016 0.0585 -0.0442 0.0112 91 N12 2px -0.0522 -0.0176 -0.0143 -0.0439 0.0325 -0.2304 0.0333 -0.1413 0.0609 0.0841 92 N12 2px -0.2824 -0.2302 -0.0868 -0.1271 0.0136 -0.6288 -0.0313 -0.4080 0.2489 0.2906 93 N12 2py 0.0167 0.0016 -0.0262 0.0492 -0.0597 0.1618 0.1056 -0.0465 0.0733 0.0292 94 N12 2py 0.1368 0.1245 -0.1999 0.2597 -0.1095 0.4660 0.2730 -0.2090 0.1773 0.2714 95 N12 2pz -0.0319 -0.0204 0.0399 -0.0185 0.0126 -0.0232 -0.2220 -0.1941 -0.0734 -0.0908 96 N12 2pz -0.0780 -0.0589 0.1367 -0.0716 0.0845 -0.0421 -0.5871 -0.5149 -0.1740 -0.4170 97 N3 1s 0.0001 0.0013 0.0018 -0.0023 0.0110 -0.0089 0.0034 0.0205 -0.0229 0.0153 98 N3 2px 0.0128 0.0151 0.0144 0.0136 0.0082 0.0867 -0.0368 -0.0936 -0.0426 0.0892 99 N3 2px -0.0051 0.0206 0.0838 0.0819 0.0880 0.2286 -0.0010 -0.3074 -0.1494 0.2917 100 N3 2pz 0.0134 0.0328 0.0022 0.0044 -0.0352 0.0728 -0.0574 -0.0871 0.0061 -0.0282 101 N3 2pz 0.0692 0.1117 0.0299 0.0083 -0.0183 0.2011 -0.1062 -0.2220 0.0094 -0.0939 102 N45 1s 0.0016 -0.0123 -0.0020 0.0021 -0.0761 -0.0048 -0.0060 0.0019 -0.0146 0.0218 103 N45 2px -0.1938 0.1587 0.0041 0.2314 0.0730 -0.0432 -0.0245 0.0269 0.0245 -0.1054 104 N45 2px -0.7148 0.3414 0.0091 0.6525 0.1881 -0.0981 -0.1646 0.0710 0.0836 -0.3887 105 N45 2py 0.1154 -0.1265 0.1027 0.0383 0.0847 -0.0099 0.0193 0.0094 0.0107 -0.1270 106 N45 2py 0.4554 -0.2962 0.2182 0.0406 0.1148 -0.0660 0.0324 -0.1027 -0.0114 -0.3586 107 N45 2pz 0.0702 -0.0671 0.2530 0.1443 -0.2040 -0.0787 -0.0452 0.0376 0.0704 0.0362 108 N45 2pz 0.1293 -0.2550 0.6449 0.4147 -1.3974 -0.2485 -0.5853 0.5396 0.5727 0.1630 109 N6 1s -0.0022 0.0054 -0.0019 0.0117 -0.0263 -0.0120 0.0053 -0.0118 -0.0180 0.0335 110 N6 2px 0.0159 -0.0450 -0.0573 0.1669 -0.0289 -0.0494 -0.0498 0.0024 0.0037 0.0543 111 N6 2px 0.0396 -0.1092 -0.1497 0.5613 0.0258 -0.2519 -0.0414 -0.0607 -0.0189 0.3684 112 N6 2pz -0.1030 0.0831 0.1230 -0.0833 -0.0777 0.0352 0.0563 -0.0299 -0.0025 0.0913 113 N6 2pz -0.3136 0.2097 0.3274 -0.3136 -0.4634 0.0733 0.0471 0.0024 0.0699 0.4940 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0503 0.0763 0.0899 0.1141 0.1245 0.1579 0.1623 0.1978 0.2048 0.2178 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0318 -0.0046 -0.0603 -0.0040 0.0827 -0.0296 0.0302 -0.0038 0.0109 -0.0079 2 FE1 1s -0.0614 -0.0091 -0.1157 0.0018 0.1637 -0.0338 0.0446 0.0060 0.0142 -0.0132 3 FE1 1s -0.1067 -0.0175 -0.2154 -0.0577 0.2703 -0.2114 0.1710 -0.0698 0.0673 -0.0370 4 FE1 1s 0.8083 0.6202 1.7457 1.3501 -0.2295 2.8283 -1.9586 0.1292 -0.2956 0.1486 5 FE1 1s -1.6084 4.2655 5.6403 4.9910 6.1743 -5.2365 4.5143 4.5189 2.4315 -2.1354 6 FE1 1s -0.1844 0.4962 0.5738 0.5287 0.3703 -0.3794 0.3813 0.3459 0.0019 -0.0922 7 FE1 2px 0.0021 0.0045 -0.0027 0.0026 0.0007 -0.0095 -0.0126 -0.0037 -0.0062 -0.0005 8 FE1 2px 0.0150 0.0325 -0.0195 0.0187 0.0053 -0.0695 -0.0917 -0.0267 -0.0454 -0.0036 9 FE1 2px 0.0155 0.0316 -0.0294 0.0261 -0.0026 -0.0523 -0.0706 -0.0205 -0.0491 -0.0194 10 FE1 2px -0.2341 -0.7974 0.6358 -0.3744 0.1608 0.6582 0.9636 0.2187 0.8020 0.3112 11 FE1 2px -0.5417 0.3844 0.7336 -0.6394 0.3518 -0.5121 -0.7880 0.1444 -0.0490 -0.5444 12 FE1 2pz -0.0008 -0.0003 -0.0027 -0.0022 -0.0005 -0.0109 0.0094 0.0008 -0.0010 -0.0001 13 FE1 2pz -0.0058 -0.0022 -0.0193 -0.0162 -0.0035 -0.0793 0.0680 0.0054 -0.0073 -0.0008 14 FE1 2pz -0.0221 0.0151 0.0026 0.0104 0.0251 -0.0807 0.0684 0.0416 -0.0206 -0.0038 15 FE1 2pz 0.2949 -0.6295 -0.1781 -0.8406 -1.7470 0.8088 -0.9549 -0.7444 0.4769 0.1833 16 FE1 2pz 0.7278 -1.4322 -1.7116 -1.5097 -1.3697 1.2338 -1.1425 -1.3658 -0.3595 0.4405 17 FE1 3d0 -0.0075 0.0180 0.0212 0.0268 0.0524 0.0395 -0.0219 -0.0846 0.0425 -0.0102 18 FE1 3d0 0.0087 0.0503 0.0718 0.0526 0.0500 0.0302 -0.0137 -0.1194 0.0498 -0.0092 19 FE1 3d0 -0.4136 -0.1671 -0.9095 -0.0381 0.3823 -0.2912 0.4261 2.9734 -1.8157 0.1758 20 FE1 3d1+ 0.0205 0.0010 -0.0007 -0.0064 0.0027 -0.0395 -0.0397 -0.0058 -0.0011 -0.0344 21 FE1 3d1+ 0.0218 0.0110 0.0021 -0.0291 0.0055 0.0098 0.0287 0.0048 0.0459 -0.0266 22 FE1 3d1+ -0.2750 -0.1009 -0.0072 0.1061 -0.0914 0.1681 0.0301 -0.0307 -0.1907 -0.3044 23 FE1 3d2+ 0.0084 0.0174 -0.0015 0.0006 -0.0010 0.0136 0.0279 0.0125 0.0469 -0.0006 24 FE1 3d2+ 0.0273 0.0124 -0.0036 0.0175 0.0023 -0.0237 -0.0007 0.0092 0.0403 0.0481 25 FE1 3d2+ -0.5476 -0.1761 0.0909 -0.1232 -0.0484 0.0162 -0.3533 0.0076 -0.6687 -0.1418 26 FE1 4f0 -0.0012 0.0009 -0.0002 0.0011 0.0018 0.0009 0.0004 0.0017 -0.0007 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0000 0.0005 -0.0012 0.0001 -0.0003 -0.0004 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0002 0.0005 0.0009 0.0007 0.0012 0.0018 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0015 0.0016 -0.0014 -0.0009 0.0006 -0.0001 30 FE2 1s -0.0197 0.0207 0.0213 0.0284 0.0082 0.0140 -0.0062 -0.0179 -0.0100 0.0041 31 FE2 1s -0.0427 0.0420 0.0453 0.0651 0.0272 0.0428 -0.0252 -0.0442 -0.0131 0.0090 32 FE2 1s -0.0554 0.0724 0.0664 0.0668 -0.0211 -0.0196 0.0384 -0.0284 -0.0713 0.0121 33 FE2 1s 0.3962 -0.3451 -0.3504 0.0536 1.1996 1.6823 -1.4847 -1.0224 1.4015 -0.1787 34 FE2 1s 0.5789 -4.3737 -6.6270 -5.4571 -5.7823 3.5551 -3.2538 -3.8950 -2.7798 2.1044 35 FE2 1s 0.3901 -0.4917 -0.4008 -0.5876 -0.6958 0.2442 -0.2674 -0.5504 -0.0415 0.1174 36 FE2 2px 0.0014 -0.0103 -0.0012 0.0161 -0.0018 -0.0013 0.0005 -0.0030 -0.0034 -0.0025 37 FE2 2px 0.0103 -0.0763 -0.0087 0.1194 -0.0131 -0.0096 0.0040 -0.0225 -0.0254 -0.0184 38 FE2 2px -0.0103 -0.0538 -0.0070 0.0682 -0.0160 -0.0082 -0.0061 -0.0112 -0.0136 -0.0406 39 FE2 2px 0.2587 1.2664 -0.1306 -1.3038 0.1958 0.1603 0.0082 0.1833 0.2038 0.7499 40 FE2 2px 1.0028 0.0917 -0.3868 0.5120 -0.0483 0.5748 0.7796 -0.0432 -0.0590 -0.0830 41 FE2 2pz -0.0004 -0.0004 -0.0014 0.0036 0.0109 0.0088 -0.0069 0.0041 0.0042 -0.0025 42 FE2 2pz -0.0028 -0.0029 -0.0107 0.0269 0.0809 0.0653 -0.0510 0.0303 0.0315 -0.0189 43 FE2 2pz -0.0076 0.0354 0.0366 0.0557 0.0707 0.0276 -0.0113 0.0202 0.0013 -0.0099 44 FE2 2pz 0.1891 -0.5578 -0.4406 -0.8753 -1.3361 0.2108 -0.4072 -1.5935 0.4842 0.2559 45 FE2 2pz 0.5311 -1.4234 -1.7665 -1.7366 -1.9319 0.9869 -0.9622 -1.2100 -0.5518 0.5239 46 FE2 3d0 -0.0095 0.0224 0.0067 0.0206 0.0467 0.0135 0.0033 -0.0493 -0.0094 0.0019 47 FE2 3d0 0.0196 0.0265 0.0213 0.0205 0.0135 0.0433 -0.0183 -0.0544 -0.0023 0.0016 48 FE2 3d0 0.0375 -1.0874 -0.4831 -0.9972 -1.2915 -0.3587 -0.3864 0.5235 1.2097 -0.1371 49 FE2 3d1+ -0.0149 0.0123 0.0170 -0.0416 0.0165 0.0057 -0.0075 -0.0130 -0.0473 0.0322 50 FE2 3d1+ 0.0010 -0.0354 -0.0163 0.0419 -0.0066 0.0042 -0.0053 -0.0175 -0.0538 0.0085 51 FE2 3d1+ 0.3577 0.2352 0.0916 0.1639 0.0595 -0.3220 -0.0474 0.4194 1.4005 0.3736 52 FE2 3d2+ 0.0021 0.0225 0.0122 -0.0115 0.0026 -0.0284 -0.0195 0.0190 0.0868 -0.0236 53 FE2 3d2+ 0.0210 0.0082 -0.0067 0.0318 -0.0096 -0.0353 -0.0247 0.0198 0.0628 0.0326 54 FE2 3d2+ -0.1337 -0.3667 -0.2042 -0.0977 0.0205 0.8378 0.6666 -0.4886 -1.9922 0.4478 55 FE2 4f0 0.0007 0.0005 0.0009 0.0011 -0.0003 -0.0005 0.0009 0.0008 -0.0012 0.0003 56 FE2 4f1+ -0.0001 0.0001 -0.0009 0.0015 -0.0010 0.0000 0.0001 -0.0003 0.0002 -0.0038 57 FE2 4f2+ -0.0001 -0.0007 -0.0010 0.0013 -0.0008 0.0002 -0.0003 -0.0005 -0.0012 -0.0027 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0018 0.0020 0.0018 -0.0015 -0.0003 0.0011 -0.0004 59 H1 1s -0.0063 0.0021 -0.0025 -0.0263 -0.0893 -0.0263 0.0371 0.0341 -0.0023 -0.1569 60 H1 1s 0.0734 0.0134 0.0589 -0.2904 -0.8439 -0.2456 0.5677 0.1538 -0.2079 -2.1724 61 H23 1s 0.0670 -0.0248 0.0326 -0.0400 -0.1086 -0.0848 0.0363 0.0616 -0.0499 0.1737 62 H23 1s 0.4517 -0.1000 0.3560 -0.2846 -0.9181 -1.1205 0.4615 0.2795 -0.3023 2.2240 63 O1 1s 0.0095 0.0031 0.0237 -0.0467 -0.0765 -0.0142 0.0589 -0.0070 0.0178 -0.0220 64 O1 1s 0.0062 -0.0793 -0.1558 0.5004 0.4148 0.1043 -0.6104 -0.0610 -0.0297 0.1859 65 O1 2px 0.0545 0.0118 0.0454 -0.0403 0.0015 -0.0155 -0.0016 -0.0035 0.0457 0.2226 66 O1 2px 0.0937 -0.0129 0.0494 -0.1246 0.0814 -0.0361 0.0028 0.0969 0.1701 0.7208 67 O1 2px -0.3036 -0.2590 -0.4297 0.5377 0.6803 0.4284 -0.9555 0.1996 0.5963 1.7813 68 O1 2pz -0.0545 -0.0085 0.0386 -0.0760 0.0823 -0.0837 -0.0168 0.0292 -0.0262 0.0004 69 O1 2pz -0.0970 0.0002 0.1805 -0.1385 0.1795 -0.1938 -0.0419 0.0834 -0.0692 0.0203 70 O1 2pz 0.9154 0.8903 -2.9863 -0.3885 -0.8320 1.4340 0.2076 -0.5013 -1.7616 0.8535 71 O1 3d0 -0.0002 -0.0006 0.0011 -0.0019 0.0078 0.0145 -0.0033 -0.0030 -0.0066 0.0066 72 O1 3d1+ 0.0012 0.0067 -0.0141 -0.0047 0.0030 -0.0034 -0.0007 -0.0018 -0.0001 -0.0006 73 O1 3d2+ 0.0021 -0.0009 0.0002 -0.0023 -0.0082 0.0015 -0.0020 0.0061 -0.0048 -0.0156 74 O23 1s 0.0660 0.0009 0.0629 -0.0087 -0.1173 -0.0981 0.0260 -0.0618 -0.0448 0.0367 75 O23 1s -0.2618 0.0500 -0.1587 -0.0821 0.7690 1.0190 -0.2582 0.2633 0.3015 -0.2848 76 O23 2px 0.0689 0.0056 0.0302 -0.0106 0.1107 0.0298 -0.0307 -0.0295 -0.1867 0.0596 77 O23 2px 0.1900 0.0399 0.1519 -0.0820 0.2026 0.1179 -0.0075 -0.1280 -0.4466 0.1893 78 O23 2px -1.4696 -0.8263 -0.5382 0.7300 -1.3977 -0.8675 0.3751 -0.7127 -1.4610 1.4522 79 O23 2py -0.0225 0.0205 -0.0244 0.0133 0.0726 -0.0098 0.0094 0.0879 0.1542 0.2012 80 O23 2py 0.0591 0.1247 0.0999 0.0515 0.1033 -0.0756 0.0382 0.0816 0.4740 0.6747 81 O23 2py 0.8001 0.5414 0.6654 -0.6146 -0.8571 -1.7602 0.9287 -0.2484 0.8321 1.3263 82 O23 2pz 0.0589 0.0084 -0.1172 0.0769 0.0597 -0.0328 0.1431 0.0784 -0.0006 -0.0266 83 O23 2pz 0.1570 0.1067 -0.1351 0.2261 0.0725 -0.0532 0.3103 0.2091 -0.0296 -0.0709 84 O23 2pz -1.6699 -2.4615 -1.3675 -1.8306 -0.2595 0.6738 -1.6171 -0.4044 -1.2916 0.4881 85 O23 3d2- 0.0076 -0.0027 0.0028 -0.0112 -0.0101 0.0031 0.0019 0.0189 0.0107 0.0153 86 O23 3d1- 0.0058 0.0137 0.0084 0.0018 -0.0109 0.0004 -0.0116 0.0036 -0.0004 -0.0023 87 O23 3d0 -0.0002 0.0015 -0.0004 0.0103 0.0115 0.0123 -0.0174 -0.0038 0.0147 -0.0093 88 O23 3d1+ 0.0059 0.0006 0.0032 0.0081 -0.0072 0.0097 0.0069 0.0016 -0.0062 0.0019 89 O23 3d2+ 0.0003 0.0077 0.0036 -0.0095 0.0099 0.0046 0.0092 -0.0012 0.0179 -0.0092 90 N12 1s -0.0001 -0.0108 -0.0548 -0.0216 0.0314 -0.0503 -0.0254 -0.0274 -0.0178 0.0029 91 N12 2px 0.1357 -0.1937 0.1149 0.0466 0.0019 -0.0563 -0.0729 0.0292 0.0137 -0.0438 92 N12 2px 0.5454 -0.8772 0.4432 0.1350 -0.0701 -0.0856 -0.2954 0.4952 0.2277 -0.1564 93 N12 2py 0.0977 0.0645 0.0624 -0.0101 -0.0596 0.0797 -0.0284 0.0779 -0.0651 0.0381 94 N12 2py 0.1823 0.0627 0.1372 -0.1894 -0.4645 0.9506 -0.0334 0.9932 -0.5227 0.0908 95 N12 2pz -0.1170 0.0543 0.0045 0.0437 -0.1272 0.0525 -0.0031 -0.1602 0.0283 0.0816 96 N12 2pz -0.3069 0.1750 0.2041 0.0799 -0.8033 0.8124 0.0089 -1.5705 0.8243 0.3218 97 N3 1s -0.0047 -0.0187 -0.0277 -0.0062 0.0074 0.0244 0.0535 -0.0046 0.0145 0.0023 98 N3 2px 0.1491 -0.0858 -0.0347 -0.0428 0.0705 -0.0519 0.0121 -0.0531 0.0203 -0.0110 99 N3 2px 0.4545 -0.3827 0.0175 -0.2096 0.4527 -0.1625 0.5049 -0.5697 0.4476 -0.1654 100 N3 2pz 0.0772 0.0011 0.0734 -0.0412 -0.0062 0.0011 -0.0529 -0.0929 0.0178 -0.0608 101 N3 2pz 0.2694 0.0188 0.2912 -0.1207 -0.1405 -0.0846 -0.6699 -0.7229 0.0696 -0.1558 102 N45 1s 0.0098 0.0052 0.0295 0.0641 0.0004 -0.0120 0.0400 -0.0150 -0.0047 0.0149 103 N45 2px 0.1052 0.0489 -0.1339 0.0256 -0.0486 -0.0141 -0.0513 0.0491 0.1014 -0.0495 104 N45 2px 0.4678 0.3943 -0.5783 0.2046 -0.1993 -0.2974 -0.4599 0.5740 1.2475 -0.3852 105 N45 2py 0.0152 -0.0955 -0.0237 -0.1372 0.0136 0.0502 -0.0251 0.0390 0.0058 0.0227 106 N45 2py -0.1678 -0.4126 -0.0533 -0.9157 0.2434 0.4833 -0.1413 0.3435 -0.5134 0.0438 107 N45 2pz 0.0379 -0.0132 -0.0545 -0.0073 -0.0284 0.0523 -0.0135 0.0293 -0.0387 -0.0398 108 N45 2pz 0.2024 -0.7539 -0.6817 -0.2737 -0.7414 0.2446 -0.0778 0.0893 -0.1221 -0.0807 109 N6 1s -0.0209 0.0360 0.0268 -0.0288 0.0045 -0.0189 -0.0091 -0.0043 0.0021 -0.0132 110 N6 2px 0.0194 0.0696 0.0356 0.0080 0.0172 -0.0058 0.0254 -0.0177 -0.0419 0.0254 111 N6 2px 0.0450 0.5210 0.1821 -0.3115 0.0589 0.0136 0.1609 -0.3422 -0.4193 0.0240 112 N6 2pz -0.0988 -0.0422 -0.0132 -0.0214 -0.0302 -0.0179 -0.0476 0.0367 0.0338 0.0647 113 N6 2pz -0.4244 -0.1826 -0.1242 -0.5884 -0.3422 -0.2340 -0.3984 0.2580 0.6188 0.1473 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2647 0.2812 0.3106 0.3481 0.3747 0.3861 0.6499 0.7162 0.7894 0.8004 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 0.0024 0.0172 -0.0135 0.0903 0.0383 0.0323 -0.0040 0.0024 -0.0079 2 FE1 1s -0.0017 -0.0007 0.0362 -0.0235 0.1634 0.0685 0.0963 -0.0110 -0.0071 -0.0058 3 FE1 1s -0.0336 0.0310 0.0534 -0.0635 0.4014 0.1734 -0.0065 -0.0035 0.0665 -0.0740 4 FE1 1s 0.4510 -0.3733 0.0246 0.4020 -2.5638 -1.8046 0.3751 0.0104 -0.9911 -0.2974 5 FE1 1s -2.3307 3.1982 0.9540 1.9121 -4.2786 12.4148 1.9839 -0.3402 3.8935 2.3726 6 FE1 1s -0.0716 0.1894 -0.3006 0.1831 -0.3570 0.7362 -0.0637 -0.0391 0.0494 -0.0126 7 FE1 2px 0.0010 -0.0011 0.0001 -0.0177 -0.0032 0.0039 0.0023 0.0037 -0.0131 0.0076 8 FE1 2px 0.0072 -0.0081 0.0010 -0.1298 -0.0237 0.0288 0.0169 0.0274 -0.0977 0.0572 9 FE1 2px 0.0331 -0.0029 0.0028 -0.1390 -0.0275 0.0216 -0.0083 -0.0159 0.0590 -0.0387 10 FE1 2px -1.0131 -0.6610 -0.1000 2.2237 0.4625 -0.3528 0.0835 0.3643 -0.2282 0.1593 11 FE1 2px 0.0909 0.4642 -0.0541 1.0471 0.2390 -0.5419 -0.1235 -0.3292 0.3902 -0.2270 12 FE1 2pz -0.0017 0.0013 -0.0031 0.0028 -0.0168 0.0041 0.0127 -0.0014 -0.0101 -0.0043 13 FE1 2pz -0.0122 0.0091 -0.0229 0.0201 -0.1231 0.0305 0.0943 -0.0101 -0.0754 -0.0323 14 FE1 2pz -0.0109 0.0089 -0.0389 0.0329 -0.1723 -0.0167 -0.0653 0.0094 0.0455 0.0758 15 FE1 2pz 0.0315 -0.0632 1.4226 -0.6441 3.3141 0.5277 0.4890 -0.0897 0.4525 -0.1926 16 FE1 2pz 0.4181 -0.7068 0.1148 -0.5380 1.0690 -2.8787 -0.5269 0.1354 -0.6450 -0.5242 17 FE1 3d0 -0.0069 0.0231 -0.0588 0.0255 -0.0577 0.0635 -0.1424 0.0193 0.1301 0.2908 18 FE1 3d0 0.0007 0.0213 -0.0876 0.0018 0.0197 0.0266 0.1941 -0.0260 -0.1823 -0.4287 19 FE1 3d0 0.4012 -0.8922 -0.6026 -0.1763 -0.9230 -3.0076 -1.2602 0.2573 -1.0299 0.3015 20 FE1 3d1+ 0.0836 0.0071 0.0053 0.0112 -0.0035 0.0044 -0.0112 -0.0247 0.1306 -0.1161 21 FE1 3d1+ 0.0877 -0.0103 0.0010 0.0527 0.0169 -0.0167 0.0566 0.0865 -0.4216 0.3069 22 FE1 3d1+ -1.6245 0.9965 -0.0812 -2.3208 -0.2890 -0.1483 -0.1437 -0.4960 0.6904 -0.4339 23 FE1 3d2+ 0.0662 -0.0749 -0.0037 -0.0049 -0.0097 0.0003 0.0025 0.0513 -0.0258 -0.0024 24 FE1 3d2+ 0.0986 -0.0891 0.0049 -0.0040 -0.0102 0.0376 -0.0279 -0.1047 0.1720 -0.0572 25 FE1 3d2+ -2.1587 2.0834 -0.0190 0.5961 0.3424 -0.5596 0.0309 -0.2992 -0.1674 -0.0241 26 FE1 4f0 0.0003 -0.0005 -0.0027 -0.0007 0.0022 -0.0010 -0.0036 0.0005 0.0015 0.0041 27 FE1 4f1+ -0.0002 0.0004 -0.0003 -0.0032 -0.0005 -0.0007 -0.0005 0.0007 0.0013 -0.0017 28 FE1 4f2+ -0.0002 0.0013 0.0001 0.0039 0.0010 -0.0005 0.0003 0.0006 -0.0007 0.0001 29 FE1 4f3+ 0.0010 -0.0007 0.0006 -0.0005 0.0033 0.0001 0.0004 -0.0001 -0.0004 -0.0011 30 FE2 1s 0.0067 0.0025 -0.0963 -0.0004 -0.0015 -0.0230 0.0105 0.0010 -0.0049 0.0027 31 FE2 1s 0.0130 0.0078 -0.2015 -0.0029 -0.0002 -0.0603 0.0719 0.0001 0.0219 0.0377 32 FE2 1s 0.0279 -0.0032 -0.3387 0.0068 -0.0189 -0.0337 -0.1814 0.0126 -0.1639 -0.1258 33 FE2 1s -0.1616 0.2622 2.5893 0.1345 -0.1633 0.9348 1.8362 -0.2201 1.0663 0.2050 34 FE2 1s 2.0933 -3.1671 -0.8297 -2.0066 4.1948 -12.3614 -2.3854 0.4038 -3.9708 -2.3333 35 FE2 1s 0.0970 -0.1860 0.0710 -0.1909 0.5848 -0.7113 -0.1475 0.0471 -0.0393 -0.0034 36 FE2 2px -0.0102 -0.0109 -0.0007 0.0125 0.0030 -0.0012 -0.0007 -0.0186 -0.0039 0.0020 37 FE2 2px -0.0759 -0.0811 -0.0052 0.0932 0.0221 -0.0090 -0.0053 -0.1409 -0.0296 0.0154 38 FE2 2px -0.0514 -0.0396 -0.0010 0.0660 0.0121 -0.0060 0.0053 0.0932 0.0184 -0.0110 39 FE2 2px 0.7756 0.2998 0.0286 -1.9438 -0.4357 0.3584 -0.0760 -0.4262 0.1935 -0.0981 40 FE2 2px 0.8017 0.7851 0.0556 -0.6738 -0.1136 -0.0468 0.0581 0.6588 -0.0788 0.1016 41 FE2 2pz -0.0002 0.0026 -0.0116 0.0026 -0.0029 0.0157 -0.0234 0.0014 -0.0076 -0.0007 42 FE2 2pz -0.0016 0.0194 -0.0862 0.0197 -0.0218 0.1176 -0.1765 0.0110 -0.0576 -0.0055 43 FE2 2pz 0.0072 0.0108 -0.1454 0.0115 -0.0352 0.0091 0.0871 -0.0068 0.0067 -0.0277 44 FE2 2pz -0.1013 -0.1100 3.0797 -0.4019 1.5246 -0.4108 0.4622 -0.0710 0.3475 -0.1807 45 FE2 2pz 0.5117 -0.7774 -0.1178 -0.5375 1.3711 -2.9696 -0.0928 0.0716 -0.3332 -0.0803 46 FE2 3d0 0.0143 -0.0193 0.0712 -0.0211 0.1184 -0.0926 -0.1265 0.0272 0.1796 0.3349 47 FE2 3d0 0.0136 -0.0039 -0.0742 0.0031 -0.0042 0.0604 0.2403 -0.0544 -0.3920 -0.7264 48 FE2 3d0 -0.7260 0.7614 1.9171 0.0991 -0.2219 3.0125 0.4884 -0.0958 1.7806 1.4729 49 FE2 3d1+ 0.0109 -0.0485 0.0038 -0.0142 -0.0072 0.0364 -0.0109 -0.1830 -0.0641 0.1378 50 FE2 3d1+ -0.0239 -0.0341 0.0026 0.0424 0.0023 0.0186 0.0375 0.6209 0.1943 -0.3181 51 FE2 3d1+ -0.2839 1.6504 -0.1313 -1.7895 -0.1182 -0.7334 -0.1286 -1.0346 -0.0766 0.2301 52 FE2 3d2+ -0.0410 -0.0153 -0.0158 -0.0121 0.0082 -0.0690 -0.0093 -0.0493 0.0609 -0.1839 53 FE2 3d2+ -0.0451 0.0034 0.0012 0.0075 -0.0064 0.0618 0.0277 0.2524 -0.0997 0.3821 54 FE2 3d2+ 1.7338 0.2423 0.2736 0.0069 -0.1947 0.8538 0.0336 -0.1003 -0.1024 -0.2848 55 FE2 4f0 0.0004 -0.0001 -0.0001 0.0003 -0.0040 -0.0031 0.0008 -0.0003 -0.0037 -0.0038 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0020 0.0008 -0.0009 57 FE2 4f2+ -0.0024 -0.0025 -0.0002 0.0018 0.0003 0.0001 0.0001 0.0015 -0.0003 0.0005 58 FE2 4f3+ -0.0002 0.0004 -0.0027 0.0001 -0.0002 0.0008 0.0003 -0.0003 0.0001 0.0000 59 H1 1s 0.0504 0.0212 -0.0361 -0.0138 0.0065 -0.0189 0.0815 0.0709 0.0614 -0.1628 60 H1 1s 0.7645 0.7402 -0.9958 -0.0153 0.9925 0.1234 -0.3453 -0.0543 -0.0407 0.2817 61 H23 1s -0.0538 -0.0285 -0.0715 -0.0062 0.0179 0.0613 0.1723 -0.1032 -0.1944 -0.0607 62 H23 1s -0.6393 -0.6869 -2.1632 -0.4197 1.9008 0.8500 -0.7054 0.1564 0.2336 0.0995 63 O1 1s 0.0397 0.0561 0.0122 0.0388 -0.0220 -0.0314 -0.0183 0.0143 0.0119 0.0025 64 O1 1s -0.4896 -0.8969 0.0652 -0.4351 -0.0878 0.1744 -0.0216 0.1499 0.1227 -0.1937 65 O1 2px -0.0496 -0.0632 0.1512 0.0135 -0.1755 -0.0682 0.0765 0.0439 0.0290 -0.0698 66 O1 2px -0.1254 -0.1084 0.4651 0.1377 -0.4829 -0.1395 0.0119 0.0704 0.1017 0.0407 67 O1 2px -1.1623 -1.9373 0.9765 -0.4501 -1.1258 0.1933 0.2678 0.0277 0.0661 0.0963 68 O1 2pz 0.0872 0.0241 0.1132 -0.1609 0.0626 0.0352 0.0164 0.0512 -0.0223 0.0332 69 O1 2pz 0.2402 0.0731 0.2523 -0.5185 0.1386 0.0201 0.0570 0.0349 0.0641 0.0001 70 O1 2pz 2.2901 -1.5173 -0.7981 -0.7197 0.0507 -2.4811 -0.7988 0.6232 -1.7097 -0.6990 71 O1 3d0 -0.0036 0.0079 0.0025 0.0031 0.0059 0.0052 -0.0233 0.0003 0.0138 0.0466 72 O1 3d1+ -0.0002 0.0024 0.0106 -0.0093 0.0136 -0.0013 0.0101 0.0227 -0.0010 0.0057 73 O1 3d2+ -0.0016 -0.0050 0.0034 -0.0059 -0.0095 -0.0023 0.0229 0.0163 0.0099 -0.0491 74 O23 1s -0.0441 -0.0602 0.0088 -0.0243 -0.0624 -0.0345 -0.0374 -0.0056 -0.0055 0.0257 75 O23 1s 0.5256 0.8976 0.2722 0.4213 0.1269 -0.1719 -0.0074 -0.1480 -0.2749 -0.0988 76 O23 2px -0.1128 -0.0149 -0.1606 -0.0550 0.1690 0.1091 -0.0653 -0.0827 -0.1310 0.1743 77 O23 2px -0.2414 0.0809 -0.4762 -0.0941 0.4967 0.2335 -0.0213 0.1434 0.2042 -0.2812 78 O23 2px -1.3203 -0.6435 -0.9575 -0.4847 0.8186 1.1887 -0.2176 -0.2905 -0.3508 -0.1900 79 O23 2py 0.0413 -0.0388 -0.2816 -0.0288 0.2982 0.1079 -0.1551 0.1225 0.1621 -0.0979 80 O23 2py 0.1223 -0.1077 -0.8563 -0.0256 0.8779 0.2851 -0.0290 -0.0118 -0.1048 -0.0646 81 O23 2py -0.4595 -1.7747 -2.0562 -0.6570 1.5743 0.5018 -0.4702 0.2381 0.1378 -0.1633 82 O23 2pz -0.0944 -0.0527 0.2194 0.1147 0.2166 0.0166 0.0258 -0.0514 0.0393 -0.0180 83 O23 2pz -0.2615 -0.1562 0.4938 0.3744 0.5447 -0.0782 0.1092 -0.0339 0.1455 0.0050 84 O23 2pz -0.3729 -1.0837 -2.1914 -0.2911 1.0892 -7.7130 -1.8147 -0.2562 -2.8489 -1.6526 85 O23 3d2- 0.0086 0.0093 0.0057 0.0113 -0.0107 -0.0090 0.0396 -0.0119 -0.0335 -0.0532 86 O23 3d1- -0.0078 0.0129 -0.0171 -0.0078 -0.0279 0.0054 -0.0091 0.0369 -0.0287 0.0053 87 O23 3d0 0.0064 -0.0074 0.0011 -0.0030 0.0106 -0.0067 -0.0477 0.0098 0.0392 0.0526 88 O23 3d1+ 0.0118 -0.0095 -0.0074 0.0142 -0.0162 0.0163 -0.0092 -0.0141 -0.0012 0.0127 89 O23 3d2+ 0.0136 0.0110 -0.0052 0.0081 0.0104 -0.0139 -0.0250 0.0296 0.0519 -0.0251 90 N12 1s 0.0118 0.0196 -0.0047 0.0493 -0.0084 -0.0162 0.0554 0.0151 -0.0961 0.0322 91 N12 2px 0.0811 -0.0647 -0.0179 0.0545 -0.0483 -0.0771 -0.2191 0.0149 0.1502 0.0113 92 N12 2px 1.1404 -1.2241 0.1083 -0.1190 0.1789 -0.2161 0.1829 0.2784 -0.7148 0.2731 93 N12 2py -0.0454 0.0524 -0.0338 0.0419 -0.0995 -0.1528 -0.4459 -0.0748 0.5489 -0.1649 94 N12 2py -1.0744 0.3735 0.1389 -0.2719 0.4986 -0.9138 0.1924 0.0744 -0.8123 0.1426 95 N12 2pz 0.0713 0.0194 -0.0262 0.0872 -0.0632 -0.0409 -0.2300 -0.0830 0.3356 -0.1458 96 N12 2pz 0.3821 -0.2464 -0.0234 0.4277 0.3380 0.7631 0.7943 0.1103 -0.6026 0.0737 97 N3 1s -0.0083 -0.0240 -0.0048 -0.0449 -0.0220 0.0028 0.0073 -0.0235 0.0531 -0.0381 98 N3 2px -0.0245 0.0363 0.0183 0.0179 0.0497 0.0722 0.1319 -0.0814 0.1283 -0.1334 99 N3 2px -0.6486 0.2626 -0.1284 0.0598 -0.1438 0.3594 0.1172 0.1272 -0.1991 0.2607 100 N3 2pz -0.0580 -0.0118 -0.0372 -0.0758 -0.0489 -0.0875 -0.1021 0.1618 -0.2855 0.2078 101 N3 2pz -0.3009 0.5750 -0.0087 -0.2763 0.1819 0.2465 0.3255 -0.3748 0.5306 -0.4828 102 N45 1s 0.0183 0.0423 0.0223 -0.0280 -0.0011 -0.0200 0.0739 -0.0908 0.0333 0.0350 103 N45 2px -0.0320 0.0299 0.0898 -0.0431 -0.0144 0.1327 -0.3121 0.0268 -0.1475 -0.0579 104 N45 2px -0.7807 0.0537 -0.2316 -0.1926 -0.2138 0.1721 0.3419 -0.7306 0.3687 0.4597 105 N45 2py 0.0224 0.0465 0.1730 0.0261 -0.0091 0.2704 -0.5173 0.5081 -0.1890 -0.2306 106 N45 2py 0.4421 -0.1408 -0.1016 0.2660 -0.4985 1.3394 0.6843 -0.5680 0.7005 0.5256 107 N45 2pz -0.0088 -0.0796 -0.1052 0.0035 -0.0183 -0.0291 0.2827 -0.3302 0.1784 0.1555 108 N45 2pz 0.0305 0.0021 0.5936 0.3312 -0.1300 0.9904 -0.6330 0.6873 -0.0730 -0.0324 109 N6 1s -0.0224 -0.0385 0.0096 0.0255 0.0024 0.0030 0.0449 0.0821 0.0371 0.0086 110 N6 2px 0.0505 0.0155 -0.0900 -0.0249 -0.0109 -0.0860 0.3498 0.4019 0.2403 0.0583 111 N6 2px 0.2749 -0.5031 0.1321 -0.0615 0.1852 -0.3424 -0.4509 -0.7406 -0.5073 -0.3271 112 N6 2pz 0.0033 0.0887 -0.0501 -0.0298 -0.0071 -0.0360 0.1643 0.3000 0.1106 0.0810 113 N6 2pz -0.3560 0.2960 0.2259 -0.3408 -0.0849 0.2122 -0.4103 -0.6530 -0.1169 0.0492 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8389 0.8951 0.9982 1.1042 1.1532 1.1801 1.2095 1.2171 1.2457 1.2702 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0018 0.0016 -0.0019 -0.0016 0.0138 -0.0038 0.0005 -0.0394 0.0024 -0.0045 2 FE1 1s -0.0529 -0.0280 -0.0110 -0.0051 0.0355 -0.0070 0.0035 -0.0971 0.0037 -0.0074 3 FE1 1s 0.2594 0.1479 0.0240 0.0012 0.0392 -0.0159 -0.0095 -0.1052 0.0165 -0.0290 4 FE1 1s -1.3675 -1.1280 -0.1451 0.0268 -0.9373 -0.0719 0.0604 0.9905 -0.0196 0.1225 5 FE1 1s 2.9731 3.7502 0.4020 0.0246 -1.1636 -0.0678 -0.3733 1.6330 0.0878 0.3511 6 FE1 1s -0.1102 -0.0538 0.0074 -0.0200 0.1457 -0.1370 0.0354 -0.1922 -0.0245 0.0198 7 FE1 2px -0.0016 0.0122 0.0011 0.0026 0.0013 -0.0008 0.0054 -0.0003 0.0007 0.0043 8 FE1 2px -0.0122 0.0916 0.0085 0.0197 0.0096 -0.0061 0.0407 -0.0022 0.0054 0.0326 9 FE1 2px -0.0060 -0.0432 -0.0011 -0.0096 -0.0011 -0.0095 -0.0261 0.0057 0.0027 -0.0276 10 FE1 2px 0.1473 -0.1206 -0.2190 0.1688 -0.1107 0.3020 -0.1538 -0.1418 0.0917 -0.0800 11 FE1 2px 0.0873 -0.4355 0.1370 -0.0249 0.0726 -0.2291 0.1841 0.1757 -0.2204 0.1503 12 FE1 2pz -0.0152 -0.0113 -0.0020 -0.0002 -0.0005 0.0040 0.0010 0.0036 -0.0023 0.0016 13 FE1 2pz -0.1135 -0.0849 -0.0154 -0.0012 -0.0033 0.0307 0.0074 0.0272 -0.0177 0.0124 14 FE1 2pz -0.0116 0.0220 0.0057 0.0018 -0.0132 -0.0078 -0.0048 0.0485 0.0066 0.0022 15 FE1 2pz 0.8366 0.5061 0.0748 -0.0363 0.7337 -0.1699 0.0066 -1.3907 0.0928 -0.2130 16 FE1 2pz 0.2028 -0.2111 -0.0291 0.0291 0.0957 0.2041 0.0015 -0.2157 -0.0672 -0.0572 17 FE1 3d0 -0.2274 -0.0185 -0.0021 0.0010 0.0051 -0.0810 0.0073 -0.3409 0.0102 -0.0369 18 FE1 3d0 0.3646 0.0385 0.0040 0.0033 -0.1116 0.1645 -0.0174 0.8426 -0.0262 0.0966 19 FE1 3d0 -1.5548 -0.9919 -0.1497 0.0330 0.2392 0.3684 0.0528 -0.3978 -0.1914 -0.0120 20 FE1 3d1+ -0.0556 0.0355 -0.3070 -0.0550 -0.0958 0.2738 -0.0347 -0.0720 -0.1400 0.0003 21 FE1 3d1+ 0.0935 0.0401 0.6307 0.0854 0.2166 -0.6174 0.0391 0.1542 0.3186 -0.0509 22 FE1 3d1+ -0.1279 -0.3963 -0.7724 -0.2841 0.0315 -0.0577 0.2534 0.1044 0.0426 -0.3873 23 FE1 3d2+ -0.0337 0.1198 -0.4145 -0.2265 0.0792 -0.2257 0.0239 0.0659 0.1336 -0.1160 24 FE1 3d2+ 0.0787 -0.3110 0.8708 0.5121 -0.1761 0.5032 -0.0361 -0.1358 -0.3322 0.3373 25 FE1 3d2+ -0.2073 0.2535 -1.1685 -0.6157 0.0907 -0.2641 0.1277 0.0771 0.4553 -0.8653 26 FE1 4f0 -0.0038 -0.0016 -0.0003 0.0001 -0.0023 0.0009 0.0001 0.0064 -0.0004 0.0006 27 FE1 4f1+ -0.0011 0.0009 -0.0008 0.0014 0.0006 -0.0014 0.0003 0.0002 -0.0003 -0.0001 28 FE1 4f2+ -0.0003 0.0015 -0.0018 0.0010 -0.0008 0.0025 0.0016 -0.0007 -0.0014 0.0017 29 FE1 4f3+ 0.0004 -0.0004 0.0002 0.0000 0.0002 -0.0012 0.0003 -0.0029 0.0005 -0.0008 30 FE2 1s -0.0156 -0.0143 -0.0035 0.0007 -0.0068 0.0123 0.0007 0.0533 -0.0027 0.0054 31 FE2 1s -0.0345 -0.0256 -0.0089 0.0020 -0.0179 0.0360 0.0006 0.1570 -0.0009 0.0104 32 FE2 1s -0.0640 -0.0858 -0.0089 0.0007 -0.0074 0.0159 0.0078 0.0459 -0.0357 0.0314 33 FE2 1s 1.0480 0.7790 0.1241 -0.0098 -0.5396 -0.6125 -0.0290 -0.6445 0.2767 -0.1899 34 FE2 1s -2.8414 -3.5701 -0.4118 0.0060 0.7116 -0.0386 0.3877 -1.8962 -0.2351 -0.3084 35 FE2 1s 0.1093 0.0320 -0.0015 0.0104 0.0693 0.1926 -0.0442 0.2522 0.0690 -0.0421 36 FE2 2px -0.0010 0.0066 -0.0057 0.0039 0.0000 0.0016 0.0066 0.0006 -0.0032 0.0056 37 FE2 2px -0.0076 0.0504 -0.0434 0.0303 0.0001 0.0127 0.0509 0.0044 -0.0244 0.0433 38 FE2 2px 0.0061 -0.0369 0.0211 -0.0467 -0.0043 -0.0012 -0.0430 -0.0081 0.0294 -0.0304 39 FE2 2px -0.0858 0.0513 0.1266 0.4788 -0.0134 0.0686 -0.0476 -0.0511 0.1398 -0.0889 40 FE2 2px 0.1530 -0.2179 0.1609 -0.3002 0.0173 -0.0811 -0.1858 0.0684 -0.4790 -0.0048 41 FE2 2pz -0.0094 -0.0049 -0.0005 0.0001 -0.0030 -0.0001 -0.0001 0.0017 0.0001 -0.0001 42 FE2 2pz -0.0715 -0.0371 -0.0036 0.0007 -0.0233 -0.0010 -0.0005 0.0128 0.0009 -0.0012 43 FE2 2pz 0.0456 0.0102 0.0008 0.0003 -0.0053 0.0137 0.0014 0.0692 -0.0101 0.0160 44 FE2 2pz 0.6614 0.3797 0.0594 -0.0145 0.0298 -0.5254 0.0219 -1.4385 0.1684 -0.2793 45 FE2 2pz -0.4096 -0.5080 -0.0554 0.0044 0.1634 0.1340 -0.0019 0.0327 0.1843 -0.1661 46 FE2 3d0 -0.1655 -0.0052 -0.0083 0.0084 -0.1442 0.0179 0.0014 0.2131 -0.0235 0.0352 47 FE2 3d0 0.3613 -0.0103 0.0156 -0.0204 0.3300 -0.0950 0.0043 -0.6638 0.0642 -0.1070 48 FE2 3d0 0.7690 1.3015 0.1424 -0.0003 -0.0614 -0.1173 -0.0548 -0.1602 -0.1078 0.1327 49 FE2 3d1+ 0.1536 -0.1907 0.0518 -0.3910 -0.0674 0.1309 -0.0067 -0.0551 0.0761 -0.0780 50 FE2 3d1+ -0.3247 0.3914 -0.0900 0.9500 0.1573 -0.3087 0.0000 0.1400 -0.2230 0.1995 51 FE2 3d1+ 0.3247 -0.7056 -0.2831 -0.2931 -0.0319 0.0801 0.5810 0.0059 0.3012 -0.4420 52 FE2 3d2+ -0.2513 0.2917 0.2258 -0.2309 -0.0265 0.0341 -0.0978 -0.0275 0.0426 -0.0152 53 FE2 3d2+ 0.5866 -0.7456 -0.5209 0.5530 0.0695 -0.0902 0.2448 0.0785 -0.1533 0.0439 54 FE2 3d2+ -0.6900 1.4217 0.4964 -0.1344 -0.0503 0.0530 -0.8526 -0.1471 -0.0548 0.0573 55 FE2 4f0 0.0002 -0.0018 -0.0004 0.0004 -0.0019 0.0016 0.0005 0.0081 -0.0004 0.0009 56 FE2 4f1+ -0.0002 -0.0007 -0.0018 -0.0032 -0.0008 0.0018 0.0008 -0.0005 -0.0020 -0.0026 57 FE2 4f2+ 0.0007 -0.0018 0.0013 -0.0031 0.0003 -0.0015 -0.0030 0.0002 -0.0002 -0.0013 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0007 0.0002 0.0044 0.0004 0.0009 59 H1 1s 0.0140 -0.1240 -0.0966 0.3304 -0.8033 0.0951 -0.2663 -0.2758 0.6147 -0.4228 60 H1 1s 0.1039 -0.0679 0.3518 -0.8999 1.5318 -0.3829 0.5575 0.5935 -1.3222 0.9724 61 H23 1s 0.0734 0.1169 0.0678 -0.2693 -1.1526 -0.8787 0.3179 0.2149 -0.5705 0.3931 62 H23 1s -0.1817 0.1630 -0.3141 0.7996 2.0015 1.9106 -0.6297 -0.6126 1.0780 -0.8362 63 O1 1s -0.0061 -0.0146 -0.0304 0.1333 -0.0216 0.0566 -0.0070 -0.0299 0.0111 -0.0074 64 O1 1s 0.0912 -0.1043 0.0031 0.0591 -0.2178 -0.0177 -0.0461 -0.0872 0.2428 -0.0598 65 O1 2px -0.0309 0.0089 -0.0575 0.0167 0.2563 0.0264 0.0229 0.0874 -0.2778 0.1075 66 O1 2px -0.0475 -0.0164 -0.0797 0.3759 -0.2478 0.1559 0.0230 -0.1080 0.1145 -0.0107 67 O1 2px -0.1042 0.0741 -0.2507 0.8548 -0.9244 0.4421 -0.2844 -0.5104 0.9018 -0.5408 68 O1 2pz 0.0150 -0.0015 -0.0931 0.0780 0.0175 -0.0721 0.0535 0.1342 0.0241 0.1084 69 O1 2pz 0.1292 0.1280 0.0298 0.1581 0.1386 -0.2248 -0.0239 -0.1720 0.0240 -0.2177 70 O1 2pz -1.4987 -0.8012 0.4819 0.1204 0.1464 0.2286 -0.2501 -0.5386 -0.1694 0.5582 71 O1 3d0 0.0002 -0.0185 0.0224 0.0065 0.0430 -0.0099 0.0202 0.0091 -0.0670 0.0486 72 O1 3d1+ 0.0185 0.0161 -0.0142 0.0503 0.0349 -0.0762 0.0151 -0.0113 0.0224 -0.0100 73 O1 3d2+ 0.0064 -0.0158 -0.0257 0.0647 -0.1111 0.0206 -0.0482 -0.0355 0.0732 -0.0575 74 O23 1s -0.0159 -0.0006 0.0309 -0.1309 0.0124 -0.0799 0.0069 0.0229 0.0032 -0.0056 75 O23 1s 0.1932 0.1766 0.0022 -0.0344 -0.3526 -0.2155 0.0632 0.0101 -0.2621 0.0568 76 O23 2px 0.1043 -0.0464 0.1377 0.0897 -0.1804 -0.1973 -0.0339 0.0257 -0.0292 -0.0075 77 O23 2px -0.0447 0.0067 -0.1874 0.0449 0.1180 0.2393 -0.0071 -0.0336 -0.1067 0.0841 78 O23 2px -0.5378 1.4251 -0.6562 0.2501 0.4827 0.7750 -0.4397 -0.3833 0.9590 -0.9333 79 O23 2py -0.1020 0.0911 -0.1480 -0.0068 -0.3514 -0.2157 0.0483 0.0206 -0.2282 0.0772 80 O23 2py 0.1894 -0.0077 0.0157 0.3919 0.2145 0.3838 0.0482 -0.0708 0.0373 0.0355 81 O23 2py 0.4102 -0.7648 0.1113 0.7624 0.9765 0.9665 -0.1353 -0.1738 0.5000 -0.0857 82 O23 2pz -0.0347 -0.0009 0.0845 -0.0795 -0.0796 0.1217 -0.0564 0.1808 -0.0980 0.0332 83 O23 2pz 0.3149 0.1834 0.0187 -0.1532 0.0373 0.1524 -0.0096 -0.5539 0.1558 -0.0753 84 O23 2pz -2.6338 -3.5725 -0.9873 -0.1413 0.5517 -0.1943 0.7094 -0.5900 -0.2241 -0.6152 85 O23 3d2- 0.0055 0.0416 -0.0160 -0.0523 -0.1336 -0.1117 0.0413 0.0368 -0.0688 0.0462 86 O23 3d1- -0.0377 0.0061 0.0254 0.0586 0.0071 -0.0387 0.0068 0.0749 0.0050 0.0187 87 O23 3d0 -0.0495 0.0233 -0.0199 -0.0075 0.0550 0.0441 -0.0221 -0.0441 0.0591 -0.0468 88 O23 3d1+ 0.0080 -0.0299 -0.0823 0.0003 0.0044 -0.0242 0.0133 0.0481 0.0085 -0.0028 89 O23 3d2+ -0.0626 0.0466 -0.0721 0.0221 0.0803 0.0567 -0.0403 -0.0141 0.0194 -0.0314 90 N12 1s -0.0756 -0.0093 -0.0108 -0.0019 -0.0018 0.0120 -0.0012 0.0001 0.0037 -0.0076 91 N12 2px 0.2837 0.1011 0.1746 0.0741 0.0984 -0.2686 -0.2575 -0.0286 0.0733 -0.2007 92 N12 2px -0.3944 -0.1348 0.2142 0.0934 0.1021 0.1072 0.1343 -0.1203 -0.1259 0.3060 93 N12 2py 0.4836 0.1013 -0.0685 -0.0918 0.0415 -0.0929 0.2503 -0.1588 -0.0520 0.1989 94 N12 2py -0.8201 -0.3647 -0.4129 -0.1270 0.2096 0.0393 -0.0770 -0.1556 0.2445 -0.4648 95 N12 2pz 0.2796 0.0437 0.1138 0.0173 -0.0802 -0.0658 -0.1043 0.3134 0.0893 -0.0644 96 N12 2pz -0.4502 -0.0818 0.0333 0.0157 -0.0280 -0.1139 0.0122 -0.1535 0.0649 0.0828 97 N3 1s -0.0343 -0.0683 0.0029 0.0000 0.0075 -0.0184 0.0059 0.0122 -0.0008 0.0061 98 N3 2px -0.1565 -0.2569 -0.0954 -0.0194 -0.1061 0.2176 0.0859 0.0547 -0.2316 0.2187 99 N3 2px 0.3236 0.4215 -0.1029 -0.0769 -0.0077 -0.2858 -0.0453 0.1345 0.3432 -0.2821 100 N3 2pz 0.2444 0.4134 -0.0668 0.0391 -0.1783 0.3942 -0.0121 -0.0931 -0.1927 0.1056 101 N3 2pz -0.3737 -0.7420 -0.0894 -0.0967 0.1233 -0.4461 0.1371 0.1919 0.1100 -0.1043 102 N45 1s 0.0168 0.0517 -0.0079 0.0177 0.0035 0.0002 0.0023 -0.0040 0.0186 -0.0009 103 N45 2px -0.0164 -0.1785 -0.0088 -0.0605 0.0151 -0.0667 -0.7669 0.2565 -0.6441 -0.6271 104 N45 2px 0.3192 0.0345 -0.0682 -0.0576 -0.0126 0.1314 0.8481 -0.0482 0.6848 0.5765 105 N45 2py -0.1413 -0.1571 0.1783 -0.2214 -0.0785 0.2741 0.6175 0.3231 0.3152 -0.1658 106 N45 2py 0.1054 0.9966 0.1415 0.1206 0.0218 -0.0268 -0.7373 -0.0862 -0.1409 0.2113 107 N45 2pz 0.0323 0.2562 0.0017 0.2215 0.0327 0.2425 0.3171 0.6221 0.1069 -0.5818 108 N45 2pz -0.1414 -0.0427 0.0699 -0.0957 0.0500 -0.2465 -0.3159 -0.6148 -0.3916 0.6737 109 N6 1s 0.0210 -0.0100 0.0123 -0.0174 0.0007 -0.0005 -0.0084 0.0014 -0.0096 -0.0024 110 N6 2px 0.1052 -0.0238 0.1779 -0.2261 -0.0206 0.0006 0.2199 -0.1687 -0.2532 -0.3589 111 N6 2px -0.3263 0.0303 -0.0126 0.0772 -0.0341 0.0499 -0.1880 -0.0763 0.3608 0.3039 112 N6 2pz 0.0873 -0.0571 0.0103 -0.2168 0.0065 0.0858 -0.4624 0.2349 0.2998 0.3991 113 N6 2pz -0.0887 -0.0074 -0.0797 0.0902 0.0070 -0.0360 0.4775 -0.2902 -0.1402 -0.4075 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2773 1.2985 1.3223 1.3279 1.3850 1.4175 1.4455 1.4592 1.6364 2.1339 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0402 0.0053 0.0032 -0.0038 -0.0069 -0.0004 -0.0044 -0.0017 0.0231 0.0373 2 FE1 1s -0.1007 0.0098 -0.0063 0.0075 -0.0260 -0.0033 -0.0390 -0.0156 0.0154 0.1532 3 FE1 1s -0.1031 0.0303 0.0754 -0.0914 0.0224 0.0108 0.1393 0.0562 0.2895 -0.1520 4 FE1 1s 0.2883 -0.1322 -0.4340 0.5027 -0.0519 -0.0132 -0.7441 -0.2971 -1.8624 0.5000 5 FE1 1s 2.7649 -0.4263 -0.0755 0.3111 0.6413 0.0989 4.4528 1.7682 0.4991 3.3742 6 FE1 1s 0.2524 -0.0523 -0.1825 0.2018 0.0672 0.0003 0.1761 0.0652 0.1118 0.3722 7 FE1 2px 0.0015 -0.0003 -0.0072 -0.0039 0.0079 0.0376 -0.0014 -0.0070 0.0009 0.0012 8 FE1 2px 0.0118 -0.0023 -0.0550 -0.0302 0.0601 0.2894 -0.0107 -0.0536 0.0072 0.0098 9 FE1 2px -0.0103 -0.0178 0.0692 0.0361 -0.0364 -0.2512 0.0256 0.0023 -0.0068 -0.0123 10 FE1 2px 0.0900 0.1205 -0.3314 -0.1429 -0.0667 0.6293 -0.4418 1.0208 0.0234 0.0401 11 FE1 2px -0.1160 0.4042 0.1792 0.1119 -0.2476 0.0996 0.0562 -0.2017 -0.0132 0.0036 12 FE1 2pz -0.0004 -0.0001 0.0022 -0.0025 -0.0040 0.0011 0.0151 0.0049 0.0177 0.0158 13 FE1 2pz -0.0030 -0.0004 0.0166 -0.0193 -0.0303 0.0082 0.1160 0.0374 0.1373 0.1251 14 FE1 2pz 0.0705 -0.0123 -0.0290 0.0348 0.0286 -0.0048 -0.0674 -0.0213 -0.2053 -0.1190 15 FE1 2pz -1.0616 0.2046 0.2609 -0.3455 -0.0093 0.0276 0.2640 0.1120 1.2015 -0.8348 16 FE1 2pz -0.5431 0.1519 0.4685 -0.5457 -0.1864 -0.0206 -0.8616 -0.3298 -0.2087 -1.1032 17 FE1 3d0 -0.2786 0.0489 0.0644 -0.0769 -0.0355 -0.0129 -0.2041 -0.0752 0.0884 -0.0327 18 FE1 3d0 0.6978 -0.1249 -0.1549 0.1896 0.0835 0.0297 0.5295 0.1956 -0.1830 0.1778 19 FE1 3d0 -0.6622 0.1792 0.5753 -0.6697 -0.2993 0.0149 -0.8088 -0.3303 -1.0800 0.1178 20 FE1 3d1+ 0.0135 0.2119 -0.1516 -0.0590 0.2375 0.0475 -0.0153 -0.0320 0.0041 0.0014 21 FE1 3d1+ -0.0316 -0.5272 0.4452 0.2236 -0.4706 -0.4468 0.0987 -0.0090 -0.0133 -0.0078 22 FE1 3d1+ 0.1352 0.6584 0.1691 -0.0700 0.3754 -0.0287 0.1685 -0.6823 -0.0107 -0.0249 23 FE1 3d2+ 0.0365 -0.0435 0.0209 -0.0608 -0.1467 -0.0167 0.0249 -0.0413 -0.0033 -0.0002 24 FE1 3d2+ -0.0945 0.1448 -0.0785 0.1185 0.3029 0.2710 -0.1070 0.1721 0.0104 0.0029 25 FE1 3d2+ 0.3157 0.6398 0.4008 0.1831 -0.1417 -0.3066 -0.1150 0.3167 -0.0051 0.0013 26 FE1 4f0 0.0042 -0.0003 -0.0005 0.0002 0.0003 0.0011 0.0128 0.0045 0.0080 0.0088 27 FE1 4f1+ -0.0006 0.0004 0.0031 0.0039 -0.0030 -0.0124 -0.0001 0.0041 -0.0001 -0.0005 28 FE1 4f2+ -0.0002 -0.0003 0.0025 0.0029 0.0020 0.0127 -0.0040 0.0072 0.0005 0.0004 29 FE1 4f3+ -0.0045 0.0002 0.0001 -0.0007 0.0011 0.0008 0.0084 0.0032 0.0066 0.0048 30 FE2 1s 0.0356 -0.0076 -0.0129 0.0150 -0.0022 -0.0014 -0.0047 -0.0038 0.0342 0.1707 31 FE2 1s 0.0826 -0.0202 -0.0408 0.0463 -0.0023 -0.0009 0.0055 -0.0036 0.0701 0.6690 32 FE2 1s 0.1389 -0.0177 0.0016 0.0045 -0.0253 -0.0182 -0.1105 -0.0451 0.2042 -0.5152 33 FE2 1s -0.8348 0.0914 -0.2037 0.1990 0.2778 0.0918 0.6223 0.2847 -1.3948 -0.0224 34 FE2 1s -2.5684 0.4648 0.3999 -0.6650 -0.7146 -0.1107 -4.4014 -1.7561 -0.3234 -3.8838 35 FE2 1s -0.3027 0.0450 0.1064 -0.1221 -0.0439 -0.0016 -0.1899 -0.0684 0.0499 -0.2637 36 FE2 2px -0.0016 -0.0047 -0.0065 -0.0060 0.0051 0.0442 -0.0010 -0.0101 0.0014 -0.0057 37 FE2 2px -0.0123 -0.0368 -0.0503 -0.0463 0.0394 0.3448 -0.0075 -0.0795 0.0113 -0.0462 38 FE2 2px 0.0125 0.0463 0.0599 0.0588 -0.0392 -0.3293 -0.0131 0.1328 -0.0112 0.0581 39 FE2 2px 0.0668 -0.1658 -0.1236 -0.1561 0.1023 0.3086 0.4177 -1.2064 -0.0039 -0.0560 40 FE2 2px -0.1405 -0.0903 0.0603 0.1008 0.1344 0.1808 -0.0669 0.0864 0.0095 -0.0220 41 FE2 2pz -0.0007 0.0001 0.0004 -0.0007 0.0018 0.0020 0.0189 0.0075 -0.0245 -0.1210 42 FE2 2pz -0.0055 0.0006 0.0028 -0.0053 0.0142 0.0160 0.1483 0.0589 -0.1933 -0.9718 43 FE2 2pz 0.0873 -0.0141 -0.0160 0.0225 -0.0132 -0.0170 -0.1176 -0.0494 0.2794 1.2260 44 FE2 2pz -1.2924 0.2190 0.1144 -0.2025 0.1232 0.0742 0.1800 0.1044 -1.0074 -1.5857 45 FE2 2pz -1.1026 0.1356 -0.0093 -0.0424 -0.1011 -0.0085 -0.9154 -0.3499 0.0129 -0.9843 46 FE2 3d0 0.2064 -0.0312 -0.0211 0.0278 0.0117 0.0070 0.1645 0.0582 0.0582 0.0144 47 FE2 3d0 -0.6408 0.1010 0.0708 -0.0932 -0.0341 -0.0182 -0.4835 -0.1713 -0.1237 -0.0802 48 FE2 3d0 1.1521 -0.1380 0.0515 0.0048 0.1394 -0.0165 0.8130 0.3224 -0.8319 -0.0993 49 FE2 3d1+ 0.0344 0.0273 0.0453 0.0491 0.0134 -0.0433 -0.0029 0.0147 -0.0010 0.0011 50 FE2 3d1+ -0.0929 -0.1366 -0.1894 -0.1998 -0.0075 0.3573 0.0644 -0.2546 0.0068 -0.0035 51 FE2 3d1+ 0.1146 0.3409 0.0055 -0.1877 0.2000 -0.0973 0.1695 -0.6842 -0.0175 -0.0309 52 FE2 3d2+ 0.0245 -0.0358 -0.0364 -0.0125 -0.0610 -0.0136 -0.0022 0.0441 -0.0006 0.0046 53 FE2 3d2+ -0.0802 0.0671 0.0767 -0.0009 0.2061 0.1983 0.0344 -0.2648 0.0026 -0.0136 54 FE2 3d2+ 0.0106 -0.5825 0.2183 0.4412 -0.3378 -0.4310 0.2175 -0.0724 0.0098 0.0003 55 FE2 4f0 0.0063 -0.0008 -0.0005 0.0006 0.0016 0.0013 0.0155 0.0057 -0.0100 -0.0016 56 FE2 4f1+ -0.0002 0.0025 0.0031 0.0034 0.0018 -0.0142 -0.0004 0.0040 -0.0003 -0.0003 57 FE2 4f2+ 0.0008 0.0016 -0.0040 -0.0034 -0.0036 -0.0107 -0.0041 0.0145 -0.0002 0.0011 58 FE2 4f3+ 0.0032 -0.0006 -0.0017 0.0022 -0.0009 -0.0012 -0.0100 -0.0039 0.0079 0.0106 59 H1 1s 0.1105 -0.1965 0.0529 0.1123 -0.1679 -0.2564 0.0080 0.0758 0.2933 -0.0427 60 H1 1s -0.2607 0.4605 0.3674 -0.1241 0.3169 -0.6907 0.0305 0.0779 1.0356 -0.1290 61 H23 1s -0.4005 0.2398 -0.1224 -0.0484 0.2013 0.2496 -0.0493 -0.0934 0.5930 -0.0760 62 H23 1s 1.0200 -0.5087 0.1050 -0.3710 -0.6103 0.6141 0.1532 -0.0480 2.0986 -0.2128 63 O1 1s -0.0020 0.0075 -0.1145 -0.0629 0.0463 0.0684 -0.0436 -0.0099 -0.2914 0.2694 64 O1 1s 0.0526 -0.1258 0.0069 -0.0698 -0.0377 0.1892 -0.0503 -0.0431 -0.2035 0.4949 65 O1 2px -0.0220 0.1755 0.1103 0.0469 0.0951 -0.7154 0.0274 0.1437 0.5179 -0.0701 66 O1 2px -0.0213 -0.1031 -0.4846 -0.2072 0.0826 1.5750 -0.0813 -0.3300 -1.6045 0.1106 67 O1 2px 0.3101 -0.3412 -0.2565 -0.1123 -0.0953 0.1272 -0.0126 0.0228 -0.7866 0.0482 68 O1 2pz 0.2216 0.0755 -0.0946 0.0969 -0.2268 0.0949 -0.7563 0.5444 0.0101 -0.0429 69 O1 2pz -0.5210 -0.2837 0.2902 -0.2356 0.2580 -0.1939 1.3668 -1.1184 -0.0178 0.0136 70 O1 2pz -0.4899 -0.0783 -0.2138 0.1953 -0.4991 0.0622 -1.5216 -0.0897 -0.0927 -0.4489 71 O1 3d0 -0.0219 0.0271 0.0122 -0.0043 0.0329 0.0566 -0.0153 -0.0189 -0.0069 0.2700 72 O1 3d1+ -0.0369 -0.0296 0.0292 -0.0123 -0.0262 -0.0184 0.0862 -0.0984 0.0022 0.1405 73 O1 3d2+ 0.0179 -0.0112 0.0159 0.0270 -0.0055 -0.0747 0.0032 0.0181 0.0560 0.1281 74 O23 1s -0.0373 -0.0046 0.0844 0.0986 -0.0121 -0.0561 -0.0515 -0.0199 -0.5719 0.5277 75 O23 1s -0.0955 0.1512 0.0411 0.0201 0.0636 -0.1815 -0.0869 -0.0059 -0.3835 0.9459 76 O23 2px -0.0663 0.0860 -0.8446 -0.6728 -0.0644 -0.6358 -0.0023 0.0594 -0.5388 0.0607 77 O23 2px 0.0719 -0.0016 1.2438 0.9405 0.1809 1.0658 -0.0007 -0.1132 1.6485 -0.0900 78 O23 2px 0.5682 -0.3468 -0.3881 -0.1317 -0.5054 -0.8359 0.1406 0.2406 0.7850 -0.0019 79 O23 2py -0.1918 0.1651 0.4896 0.5780 0.2567 -0.4325 -0.0575 0.1197 -0.9123 0.1036 80 O23 2py 0.2313 -0.1078 -0.9790 -1.1103 -0.2590 1.1124 0.0816 -0.3038 2.8231 -0.1526 81 O23 2py 0.2222 -0.2362 -0.0645 -0.0594 0.0767 0.5763 0.0030 -0.0926 1.3743 -0.0490 82 O23 2pz 0.3838 -0.2056 -0.0998 0.1895 0.0748 -0.2588 -0.6901 -1.1031 0.0089 -0.0919 83 O23 2pz -0.8534 0.5647 0.1613 -0.3831 -0.0067 0.4754 1.0875 2.0799 -0.0040 0.0754 84 O23 2pz -0.8612 0.2839 0.0814 -0.2099 -0.2021 -0.2071 -2.7972 -1.6657 -0.2174 -0.8671 85 O23 3d2- -0.0414 0.0278 -0.0717 -0.0592 0.0084 0.0653 -0.0025 -0.0263 0.0964 0.1989 86 O23 3d1- 0.0523 -0.0522 0.0140 0.0192 -0.0366 -0.0298 -0.0200 -0.1421 -0.0131 -0.2285 87 O23 3d0 0.0242 -0.0234 0.0088 -0.0191 -0.0392 -0.0579 -0.0159 0.0065 -0.0191 0.4997 88 O23 3d1+ 0.0349 -0.0081 0.0021 -0.0032 -0.0365 -0.0163 -0.0240 -0.0413 -0.0079 -0.1057 89 O23 3d2+ 0.0268 0.0159 -0.0727 -0.0666 -0.0036 -0.0346 0.0038 -0.0064 -0.0547 -0.1253 90 N12 1s 0.0055 -0.0112 -0.0038 0.0190 0.0123 -0.0099 -0.0005 0.0088 -0.0118 0.0002 91 N12 2px 0.1472 0.9680 -0.2108 0.3935 -0.4682 0.1003 0.1418 -0.2334 0.0623 -0.0064 92 N12 2px -0.3620 -1.1358 0.1120 -0.4542 0.4496 -0.1841 -0.1464 0.0172 -0.1874 -0.0315 93 N12 2py -0.1553 -0.6515 -0.3706 0.3010 -0.0859 -0.0597 0.0276 0.0782 0.1191 -0.0062 94 N12 2py -0.0456 0.6431 0.5430 -0.2099 -0.0254 -0.0032 -0.2663 0.0786 -0.3397 -0.0670 95 N12 2pz 0.0696 0.1277 0.7231 -0.8503 0.0800 0.0151 -0.2078 -0.0310 -0.0343 -0.0068 96 N12 2pz 0.1360 -0.3882 -1.0196 1.0447 -0.1236 -0.0595 -0.0131 0.1662 0.2945 -0.0764 97 N3 1s -0.0002 0.0082 -0.0134 -0.0022 -0.0024 0.0117 0.0024 -0.0073 -0.0048 0.0000 98 N3 2px -0.1238 -0.0329 0.1050 -0.0906 -0.7252 -0.0105 0.1015 -0.0879 -0.0976 0.0060 99 N3 2px 0.2871 -0.1402 0.0257 0.1577 0.5340 -0.1154 -0.0114 0.2191 0.2142 0.0352 100 N3 2pz -0.0535 -0.0081 0.1117 -0.0402 -0.2359 -0.0400 -0.0039 -0.0292 -0.0098 -0.0001 101 N3 2pz 0.1192 0.1704 -0.2037 0.2760 0.3444 0.0438 -0.0190 -0.1987 0.1400 -0.0518 102 N45 1s -0.0108 0.0020 0.0081 0.0099 -0.0007 -0.0125 0.0042 -0.0007 -0.0110 0.0035 103 N45 2px -0.2400 -0.3131 -0.0627 0.0628 -0.0589 0.1253 -0.0670 0.1084 0.0648 0.0619 104 N45 2px 0.4358 0.5253 -0.0514 -0.1592 0.1323 -0.1382 0.0709 0.0940 -0.1659 0.1066 105 N45 2py -0.2535 0.1822 -0.1026 -0.0007 0.0102 -0.0212 -0.0244 -0.0444 0.1010 0.1067 106 N45 2py 0.5722 -0.4228 0.2050 0.2519 -0.0670 -0.1445 0.3100 0.0085 -0.2569 0.1745 107 N45 2pz -0.6542 0.0393 -0.0964 0.1507 -0.0215 -0.0122 -0.1323 -0.0242 0.0122 -0.0825 108 N45 2pz 1.0272 -0.1541 0.1534 -0.0606 -0.0222 0.0358 -0.0721 0.1425 -0.2341 0.0561 109 N6 1s -0.0108 -0.0011 -0.0089 -0.0069 0.0033 0.0122 -0.0023 0.0024 -0.0045 0.0012 110 N6 2px 0.1859 -0.0231 -0.0165 -0.0724 -0.0270 0.0361 -0.0113 0.0314 -0.0607 -0.0664 111 N6 2px -0.2946 0.0185 0.1023 0.1277 -0.0425 -0.1643 -0.0486 -0.0853 0.1490 -0.0904 112 N6 2pz -0.3565 0.0159 -0.0844 0.0417 0.0529 0.0162 -0.0470 -0.0259 0.0094 -0.0425 113 N6 2pz 0.6370 0.0161 0.0448 -0.1280 -0.0597 -0.0981 0.0329 -0.1917 -0.1314 0.0217 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2113 2.2433 2.2491 2.3181 2.4465 2.4750 2.4989 2.5653 2.6758 2.7019 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0041 -0.0249 -0.1143 -0.0051 -0.0096 -0.2121 0.0560 -0.0079 -0.0018 -0.0442 2 FE1 1s 0.0152 -0.0874 -0.4060 -0.0195 -0.0379 -0.8404 0.2288 -0.0323 -0.0045 -0.1415 3 FE1 1s -0.0099 0.0343 0.1731 0.0129 0.0300 0.6635 -0.1839 0.0285 -0.0074 -0.0389 4 FE1 1s -0.0151 0.2559 1.0038 0.0057 -0.0231 -0.5565 0.3197 -0.0345 0.0546 0.6735 5 FE1 1s 0.1383 0.9108 3.7964 0.0941 -0.0030 0.5657 -1.3353 0.0628 -0.1456 -1.1195 6 FE1 1s 0.0102 0.0895 0.3639 0.0073 -0.0009 0.0078 -0.1310 0.0021 -0.0055 -0.0063 7 FE1 2px -0.0438 0.0113 -0.0023 -0.0832 -0.0338 0.0042 -0.0002 -0.0904 0.0347 -0.0134 8 FE1 2px -0.3479 0.0888 -0.0179 -0.6631 -0.2712 0.0340 -0.0016 -0.7287 0.2817 -0.1085 9 FE1 2px 0.4311 -0.1017 0.0199 0.8130 0.3607 -0.0452 0.0009 0.9595 -0.3300 0.1278 10 FE1 2px -1.0092 -0.1155 0.0214 -0.6620 -0.8788 0.0752 0.0072 -1.1376 0.2089 0.0084 11 FE1 2px -0.2917 -0.0273 0.0043 -0.2014 -0.1715 0.0180 -0.0029 -0.2873 0.1320 -0.0034 12 FE1 2pz 0.0033 -0.0235 -0.1005 -0.0032 -0.0017 -0.0341 0.0629 -0.0003 0.0065 0.0882 13 FE1 2pz 0.0262 -0.1862 -0.7977 -0.0252 -0.0137 -0.2734 0.5058 -0.0026 0.0529 0.7145 14 FE1 2pz -0.0305 0.2331 1.0000 0.0317 0.0185 0.3793 -0.6162 0.0048 -0.0643 -0.8635 15 FE1 2pz 0.0146 -0.4697 -1.9661 -0.0482 -0.0280 -0.7099 0.8343 -0.0079 0.0219 0.1018 16 FE1 2pz -0.0338 -0.2751 -1.1299 -0.0250 0.0003 -0.1546 0.4550 -0.0114 0.0271 0.1449 17 FE1 3d0 -0.0022 0.0006 0.0002 0.0001 -0.0007 -0.0249 0.0051 -0.0009 0.0055 0.0637 18 FE1 3d0 0.0088 0.0184 0.0789 0.0020 0.0007 0.0457 -0.0711 0.0024 -0.0141 -0.1300 19 FE1 3d0 -0.0240 0.1066 0.4366 0.0070 0.0164 0.2385 -0.2140 -0.0123 0.0148 0.0320 20 FE1 3d1+ -0.0545 0.0396 -0.0104 0.0120 -0.0405 0.0052 0.0015 -0.0613 -0.0526 0.0143 21 FE1 3d1+ 0.2504 -0.0519 0.0168 -0.0078 0.1816 -0.0162 -0.0048 0.1487 0.1279 -0.0695 22 FE1 3d1+ 0.2880 0.2233 -0.0552 0.0693 0.4122 -0.0271 -0.0068 0.5577 -0.2245 0.0153 23 FE1 3d2+ 0.0246 0.0067 -0.0042 0.0999 -0.0074 -0.0002 -0.0002 -0.0173 0.0340 -0.0135 24 FE1 3d2+ -0.1162 -0.0532 0.0196 -0.2660 -0.0329 0.0036 0.0016 0.0303 -0.0935 0.0574 25 FE1 3d2+ -0.1786 -0.1142 0.0275 -0.3826 0.0094 0.0135 -0.0021 -0.2769 0.0479 -0.0287 26 FE1 4f0 0.0006 -0.0009 -0.0050 -0.0002 -0.0006 -0.0107 -0.0081 -0.0005 -0.0016 -0.0213 27 FE1 4f1+ 0.0109 0.0048 -0.0013 -0.0015 0.0084 -0.0005 0.0000 0.0025 0.0008 -0.0018 28 FE1 4f2+ -0.0111 -0.0094 0.0023 -0.0163 -0.0063 0.0005 0.0004 -0.0062 -0.0066 0.0049 29 FE1 4f3+ 0.0005 -0.0034 -0.0151 -0.0003 -0.0007 -0.0143 -0.0035 -0.0004 -0.0015 -0.0210 30 FE2 1s 0.0055 0.0217 0.0730 -0.0014 -0.0010 -0.0773 0.2821 0.0007 0.0078 -0.0146 31 FE2 1s 0.0226 0.0842 0.2811 -0.0062 -0.0051 -0.3413 1.1514 0.0019 0.0348 -0.0327 32 FE2 1s -0.0206 -0.0585 -0.1895 0.0070 0.0077 0.3768 -0.9957 0.0016 -0.0418 -0.0922 33 FE2 1s 0.0253 -0.0886 -0.4082 -0.0230 -0.0460 -1.2398 0.6770 -0.0313 0.0573 0.4779 34 FE2 1s -0.1537 -0.9413 -3.8347 -0.0771 0.0464 0.4383 0.7830 -0.0317 0.1003 0.6299 35 FE2 1s -0.0063 -0.0996 -0.4151 -0.0102 -0.0029 -0.0541 0.1271 -0.0036 0.0136 0.1326 36 FE2 2px 0.1222 0.0128 0.0004 -0.0230 0.0763 -0.0012 0.0006 -0.0451 -0.0266 0.0012 37 FE2 2px 0.9852 0.1029 0.0035 -0.1863 0.6215 -0.0099 0.0048 -0.3705 -0.2201 0.0097 38 FE2 2px -1.2417 -0.1210 -0.0061 0.2246 -0.8220 0.0153 -0.0045 0.4431 0.2102 -0.0036 39 FE2 2px 1.3046 -0.0440 0.0375 0.1996 1.0867 -0.0582 -0.0131 0.3170 0.5546 -0.0379 40 FE2 2px 0.3959 -0.0264 0.0138 0.0618 0.2597 -0.0116 -0.0033 0.0234 0.1345 0.0016 41 FE2 2pz -0.0042 -0.0120 -0.0433 0.0001 0.0024 0.0574 0.0605 0.0022 -0.0009 -0.0321 42 FE2 2pz -0.0334 -0.0967 -0.3494 0.0004 0.0200 0.4696 0.4946 0.0181 -0.0074 -0.2640 43 FE2 2pz 0.0409 0.1308 0.4749 0.0003 -0.0252 -0.5832 -0.5854 -0.0220 0.0083 0.3201 44 FE2 2pz -0.0203 -0.3999 -1.5680 -0.0272 0.0064 0.0398 0.3801 0.0033 0.0418 0.3432 45 FE2 2pz -0.0315 -0.3065 -1.2616 -0.0281 0.0030 0.0373 0.2953 -0.0091 0.0386 0.3538 46 FE2 3d0 0.0008 0.0074 0.0301 0.0007 -0.0010 -0.0136 -0.0116 -0.0002 0.0026 0.0449 47 FE2 3d0 -0.0029 -0.0418 -0.1730 -0.0051 0.0001 -0.0012 0.0500 -0.0010 -0.0011 -0.0487 48 FE2 3d0 0.0498 -0.1076 -0.3772 -0.0007 0.0085 -0.0059 0.2397 0.0205 0.0068 0.1006 49 FE2 3d1+ -0.0151 -0.0276 0.0075 -0.0399 -0.0345 0.0041 0.0030 -0.0645 -0.1006 0.0129 50 FE2 3d1+ 0.0490 0.0284 -0.0096 0.1617 0.0701 -0.0163 -0.0121 0.3267 0.4627 -0.0397 51 FE2 3d1+ 0.3704 -0.1425 0.0318 0.1019 0.6563 -0.0247 -0.0072 0.0054 0.1942 0.0012 52 FE2 3d2+ -0.0533 0.0096 -0.0037 0.0257 0.0513 -0.0001 0.0025 -0.0544 -0.0659 0.0057 53 FE2 3d2+ 0.1319 -0.0554 0.0155 -0.0419 -0.1329 -0.0030 -0.0092 0.2303 0.3049 -0.0209 54 FE2 3d2+ 0.5202 -0.1226 0.0549 -0.0755 0.0828 -0.0057 0.0069 -0.1052 0.0278 -0.0248 55 FE2 4f0 0.0000 0.0015 0.0075 0.0003 -0.0003 -0.0025 -0.0238 -0.0004 0.0002 0.0076 56 FE2 4f1+ -0.0035 0.0061 -0.0016 -0.0080 -0.0049 0.0010 0.0005 -0.0161 -0.0213 0.0007 57 FE2 4f2+ -0.0126 0.0110 -0.0027 -0.0002 0.0023 0.0005 0.0006 -0.0202 -0.0374 0.0031 58 FE2 4f3+ 0.0002 0.0007 0.0021 0.0000 0.0004 0.0037 0.0215 0.0005 -0.0005 -0.0114 59 H1 1s 0.0923 0.0177 0.0255 -0.1169 0.0269 -0.1312 0.1402 -0.0262 -0.4474 -0.4261 60 H1 1s 0.2258 -0.2376 0.0290 -0.2740 0.1453 0.2792 -0.2192 -0.3915 0.3582 0.1122 61 H23 1s -0.1057 0.0089 0.0445 0.1159 -0.0394 -0.2578 0.2667 0.0247 0.3642 -0.7017 62 H23 1s -0.2452 0.1987 -0.1456 0.2876 -0.1247 0.5411 -0.4302 0.4160 -0.3483 0.2531 63 O1 1s -0.1589 0.7073 -0.3188 0.3038 -0.0902 -0.3724 0.4349 0.3369 -0.6149 -0.4188 64 O1 1s -0.3776 1.0462 -0.5245 0.6540 -0.2547 -0.7176 0.7005 0.8984 -1.1068 -0.6129 65 O1 2px 0.1351 0.0623 -0.0022 -0.1466 0.0729 -0.0050 0.0767 -0.1795 -0.0987 -0.1937 66 O1 2px -0.3537 -0.0653 0.0370 0.3542 -0.1819 0.1375 -0.2367 0.3866 0.4909 0.6671 67 O1 2px -0.2241 0.2225 0.0503 0.2853 -0.1655 -0.3569 0.2955 0.4834 -0.4642 -0.1054 68 O1 2pz -0.0185 -0.0100 -0.0102 -0.0222 -0.0234 0.0613 0.0948 -0.0742 -0.1084 0.0592 69 O1 2pz 0.3072 -0.0025 -0.0757 0.1658 0.2433 -0.1618 -0.1526 0.3589 0.3797 -0.1557 70 O1 2pz 0.6520 -0.0807 -0.2421 0.2605 0.2843 0.0503 -0.0038 0.2030 0.0090 0.0993 71 O1 3d0 -0.1329 -0.4683 -0.1536 0.3814 0.1606 0.2539 -0.0031 -0.1504 -0.3821 -0.3635 72 O1 3d1+ -0.2471 0.0897 0.2772 -0.1819 -0.0127 0.2739 0.3588 -0.3257 -0.5333 0.2206 73 O1 3d2+ -0.0296 -0.3277 -0.0720 0.1729 0.1449 0.2928 -0.1342 -0.3027 0.3868 0.2487 74 O23 1s 0.2029 -0.7699 -0.0614 -0.3347 0.0583 -0.7414 0.8578 -0.3555 0.5495 -0.8756 75 O23 1s 0.4550 -1.1567 -0.1665 -0.7082 0.1889 -1.4046 1.3815 -0.9364 1.0048 -1.3471 76 O23 2px 0.0707 0.0078 -0.0076 -0.0134 0.0825 0.0106 -0.0734 -0.1857 0.0272 0.1578 77 O23 2px -0.1784 0.0532 -0.0518 0.0232 -0.2208 -0.1460 0.2239 0.4979 -0.0380 -0.5430 78 O23 2px -0.0999 -0.0741 -0.1038 0.1375 -0.1427 0.3378 -0.2792 0.4452 -0.5251 0.1041 79 O23 2py 0.1321 0.0579 -0.0191 -0.1642 0.0385 0.0175 -0.1279 -0.1053 -0.0905 0.2828 80 O23 2py -0.3417 -0.1093 -0.0528 0.3942 -0.1057 -0.2496 0.3903 0.1671 0.4423 -0.9656 81 O23 2py -0.2114 0.1939 -0.2655 0.2580 -0.0798 0.5976 -0.5042 0.3350 -0.2327 0.2250 82 O23 2pz 0.0135 -0.0009 -0.0294 0.0224 0.0330 0.1088 0.1805 0.0823 0.1213 0.0550 83 O23 2pz -0.2971 -0.0469 -0.1393 -0.1728 -0.2675 -0.2457 -0.2696 -0.3760 -0.4017 -0.0933 84 O23 2pz -0.7746 -0.1020 -0.5592 -0.2831 -0.2499 0.1755 -0.0226 -0.2474 0.0518 0.1778 85 O23 3d2- 0.1631 -0.2203 -0.1831 -0.5096 -0.2610 0.5003 -0.2358 0.5814 -0.4478 0.3810 86 O23 3d1- 0.0932 -0.1136 -0.4835 0.0499 -0.6139 -0.4007 -0.5806 -0.5134 -0.5543 -0.1084 87 O23 3d0 0.1868 0.2918 -0.5606 -0.3973 -0.1300 0.5372 -0.0360 0.1797 0.3091 -0.6274 88 O23 3d1+ -0.6434 -0.0365 -0.2969 -0.4840 0.9731 -0.2927 -0.3511 0.1669 -0.1878 -0.0762 89 O23 3d2+ 0.1691 -0.8214 0.3632 -0.5264 -0.2195 -0.3003 0.1381 0.3661 -0.1100 -0.1951 90 N12 1s 0.0013 0.0003 -0.0018 0.0005 -0.0006 -0.0065 0.0066 -0.0010 0.0017 0.0114 91 N12 2px 0.0345 0.0072 -0.0601 -0.0169 0.0094 -0.0281 0.0284 -0.0090 0.0198 0.0270 92 N12 2px -0.0090 -0.0269 -0.0398 0.2725 -0.0372 -0.0534 0.0476 0.1274 -0.0128 0.0245 93 N12 2py -0.0169 -0.0216 -0.0981 -0.0168 -0.0322 -0.0468 0.0503 -0.0408 0.0227 0.0493 94 N12 2py -0.0026 -0.0317 -0.0590 -0.1634 0.0635 -0.0787 0.0774 -0.0539 0.0255 0.0310 95 N12 2pz 0.0010 0.0070 -0.0580 -0.0246 -0.0193 -0.0346 0.0514 -0.0268 0.0210 0.0420 96 N12 2pz -0.0456 -0.0796 0.0206 0.0377 -0.0775 0.0297 -0.0558 -0.1206 0.0472 0.0708 97 N3 1s -0.0011 -0.0006 -0.0011 -0.0007 0.0006 -0.0033 0.0032 0.0017 -0.0007 0.0068 98 N3 2px -0.0014 0.0255 0.0607 -0.0205 -0.0210 0.0319 -0.0313 -0.0446 0.0266 -0.0445 99 N3 2px 0.0044 -0.0174 0.0395 0.0020 0.0390 0.0433 -0.0456 0.0318 -0.0018 -0.0283 100 N3 2pz 0.0017 -0.0258 -0.0227 0.0203 0.0159 -0.0205 0.0263 0.0237 -0.0133 0.0286 101 N3 2pz 0.0380 0.0782 -0.0186 -0.0355 0.0780 0.0083 -0.0319 0.1233 -0.0455 0.0432 102 N45 1s -0.0001 0.0021 0.0027 -0.0012 0.0002 -0.0086 -0.0005 -0.0022 -0.0024 0.0050 103 N45 2px 0.0116 0.0267 0.0331 -0.0299 -0.0009 -0.0217 -0.0134 -0.0341 -0.0130 0.0114 104 N45 2px -0.2351 0.0087 0.0444 0.1377 0.0297 -0.0562 0.0537 0.0568 -0.1181 0.0185 105 N45 2py 0.0435 0.0241 0.0617 -0.0017 0.0512 -0.0418 -0.0232 -0.0222 -0.0237 0.0207 106 N45 2py 0.1672 -0.0010 0.1124 -0.0735 -0.0557 -0.0908 0.0938 -0.0575 0.0008 -0.0127 107 N45 2pz -0.0407 -0.0320 -0.0407 0.0156 -0.0278 0.0472 0.0109 0.0201 0.0210 -0.0127 108 N45 2pz -0.0094 0.0411 -0.0633 -0.0351 -0.1406 -0.0153 0.0629 0.0204 -0.0474 -0.0497 109 N6 1s 0.0010 -0.0011 0.0017 0.0009 -0.0012 -0.0042 -0.0006 0.0015 0.0028 0.0022 110 N6 2px 0.0406 0.0042 -0.0390 -0.0163 0.0474 0.0234 0.0141 -0.0327 -0.0289 -0.0076 111 N6 2px -0.0041 -0.0345 -0.0464 0.0009 -0.0300 0.0536 -0.0486 -0.0273 -0.0567 0.0040 112 N6 2pz 0.0333 0.0155 -0.0249 -0.0167 0.0281 0.0230 0.0063 -0.0191 -0.0224 -0.0033 113 N6 2pz 0.0378 -0.0678 -0.0154 0.0380 0.1545 -0.0155 0.0297 -0.0109 0.0442 -0.0272 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7228 2.8646 3.0743 3.2841 3.5313 4.9620 4.9660 5.0093 5.0169 5.2251 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0095 -0.2768 -0.0041 0.4718 0.4106 -0.0242 -0.0019 0.0163 0.0273 0.0155 2 FE1 1s -0.0330 -1.1423 -0.0177 2.0954 1.8974 -0.1186 -0.0092 0.0819 0.1371 0.0769 3 FE1 1s 0.0053 1.0352 0.0187 -2.3460 -2.3578 0.1596 0.0129 -0.1175 -0.1961 -0.1059 4 FE1 1s 0.0909 -0.2599 -0.0121 3.2119 3.1784 -0.3495 -0.0238 0.1780 0.2994 0.1651 5 FE1 1s -0.1148 -0.1535 0.0242 -1.4899 -0.9667 -0.1982 -0.0008 0.0600 0.1034 0.3060 6 FE1 1s 0.0006 -0.0072 0.0015 0.1909 0.0137 -0.0352 -0.0007 0.0052 0.0090 0.0401 7 FE1 2px 0.0758 -0.0001 0.0249 -0.0002 0.0000 0.0000 -0.0014 0.0027 -0.0017 -0.0001 8 FE1 2px 0.6159 -0.0010 0.2063 -0.0015 0.0002 0.0000 -0.0128 0.0249 -0.0155 -0.0006 9 FE1 2px -0.7259 -0.0003 -0.1769 0.0021 0.0002 -0.0001 0.0189 -0.0374 0.0232 0.0012 10 FE1 2px -0.1940 0.0185 -0.7981 -0.0021 -0.0063 -0.0011 0.0036 0.0401 -0.0241 0.0035 11 FE1 2px -0.0329 0.0056 -0.1130 0.0019 0.0055 -0.0002 -0.0125 -0.0051 0.0039 0.0025 12 FE1 2pz 0.0123 0.0542 0.0003 -0.0130 -0.0043 0.0013 0.0001 -0.0007 -0.0012 -0.0007 13 FE1 2pz 0.0994 0.4433 0.0028 -0.1073 -0.0357 0.0113 0.0007 -0.0065 -0.0108 -0.0086 14 FE1 2pz -0.1194 -0.5253 -0.0037 0.2242 0.1918 -0.0282 -0.0021 0.0206 0.0341 0.0254 15 FE1 2pz 0.0045 -0.1497 -0.0026 -2.2103 -1.7819 0.2863 0.0161 -0.1211 -0.2061 -0.2225 16 FE1 2pz 0.0125 0.0563 -0.0050 -0.0336 0.0211 0.0770 0.0013 -0.0207 -0.0363 -0.1175 17 FE1 3d0 0.0078 -0.0432 -0.0004 -0.0620 -0.0525 0.0179 0.0011 -0.0089 -0.0152 -0.0082 18 FE1 3d0 -0.0151 0.1759 0.0033 0.3349 0.1219 -0.0660 -0.0032 0.0217 0.0380 0.0351 19 FE1 3d0 0.0005 -0.2079 -0.0071 1.0358 0.7013 -0.0595 -0.0071 0.0633 0.1046 0.0892 20 FE1 3d1+ -0.0759 0.0020 -0.1193 -0.0004 -0.0009 0.0001 -0.0019 -0.0026 0.0014 0.0005 21 FE1 3d1+ 0.4273 -0.0091 0.5663 -0.0006 0.0028 -0.0002 -0.0075 0.0315 -0.0188 -0.0029 22 FE1 3d1+ 0.0297 -0.0052 0.2537 0.0060 0.0052 -0.0008 0.0056 -0.0266 0.0149 -0.0023 23 FE1 3d2+ 0.0777 -0.0004 0.0336 -0.0001 -0.0003 0.0000 -0.0004 0.0012 -0.0007 0.0003 24 FE1 3d2+ -0.3557 0.0036 -0.2349 0.0001 0.0005 0.0001 0.0061 -0.0169 0.0106 -0.0004 25 FE1 3d2+ 0.1689 0.0061 -0.2648 0.0041 -0.0031 -0.0007 -0.0039 0.0261 -0.0180 0.0014 26 FE1 4f0 -0.0030 -0.0044 0.0006 0.0303 -0.0757 -0.0168 0.0026 -0.0536 -0.0876 -0.6879 27 FE1 4f1+ 0.0161 -0.0005 0.0382 0.0004 0.0011 -0.0003 -0.0142 0.0637 -0.0403 0.1484 28 FE1 4f2+ -0.0307 0.0007 -0.0570 0.0002 -0.0002 0.0003 0.0120 -0.0592 0.0377 0.0770 29 FE1 4f3+ -0.0032 -0.0110 0.0004 -0.0162 -0.0793 0.0254 0.0035 -0.0516 -0.0876 0.7009 30 FE2 1s -0.0026 -0.3655 -0.0072 -0.4720 0.2064 0.0161 -0.0003 0.0162 0.0257 -0.0192 31 FE2 1s -0.0071 -1.5849 -0.0319 -2.1673 0.9807 0.0805 -0.0016 0.0839 0.1336 -0.0956 32 FE2 1s -0.0098 1.6542 0.0361 2.6155 -1.2814 -0.1110 0.0032 -0.1277 -0.2037 0.1302 33 FE2 1s 0.0584 -1.4402 -0.0391 -3.8559 1.4143 0.1767 -0.0047 0.1910 0.3038 -0.2834 34 FE2 1s 0.0557 0.7875 -0.0141 1.4829 0.2607 0.2489 0.0033 -0.0875 -0.1503 -0.2692 35 FE2 1s 0.0158 -0.0216 -0.0012 -0.1753 -0.0276 0.0389 0.0015 -0.0114 -0.0190 -0.0362 36 FE2 2px 0.0056 -0.0002 0.0109 0.0000 0.0000 -0.0002 0.0001 0.0001 0.0002 -0.0002 37 FE2 2px 0.0455 -0.0018 0.0923 0.0004 0.0004 -0.0010 0.0002 0.0021 -0.0001 -0.0019 38 FE2 2px -0.0865 0.0015 -0.0539 -0.0012 -0.0006 -0.0002 0.0020 0.0081 -0.0049 0.0027 39 FE2 2px 0.0161 0.0070 -0.5763 0.0073 -0.0016 0.0029 0.0167 -0.2329 0.1426 0.0029 40 FE2 2px -0.0668 0.0039 -0.0989 0.0025 0.0026 0.0023 -0.0011 -0.0081 0.0045 -0.0023 41 FE2 2pz -0.0043 -0.0289 -0.0004 -0.0068 0.0064 0.0011 -0.0004 0.0000 -0.0001 -0.0006 42 FE2 2pz -0.0350 -0.2403 -0.0038 -0.0559 0.0544 0.0109 -0.0027 -0.0011 -0.0023 -0.0055 43 FE2 2pz 0.0426 0.3329 0.0066 0.2165 -0.1790 -0.0279 -0.0002 -0.0086 -0.0111 0.0175 44 FE2 2pz 0.0445 -0.5294 -0.0265 -2.6917 0.6882 0.2476 -0.0021 0.1200 0.1783 -0.2289 45 FE2 2pz 0.0397 0.0762 -0.0043 -0.0296 0.1030 0.1083 0.0031 -0.0265 -0.0431 -0.0921 46 FE2 3d0 0.0061 -0.0095 0.0006 0.0861 -0.0246 -0.0079 -0.0002 0.0001 0.0006 0.0154 47 FE2 3d0 -0.0075 0.0429 -0.0017 -0.4062 -0.0108 0.0403 0.0013 -0.0053 -0.0107 -0.0590 48 FE2 3d0 0.0206 -0.5029 -0.0128 -1.1511 0.1398 0.1150 0.0029 0.0398 0.0604 -0.0378 49 FE2 3d1+ -0.0433 -0.0015 0.0887 -0.0008 0.0004 -0.0001 -0.0021 0.0185 -0.0116 -0.0001 50 FE2 3d1+ 0.0603 0.0075 -0.4220 0.0035 -0.0021 0.0008 0.0128 -0.0989 0.0615 0.0029 51 FE2 3d1+ -0.0704 0.0067 -0.1955 0.0104 0.0075 0.0006 0.0067 -0.0929 0.0540 0.0008 52 FE2 3d2+ -0.0113 -0.0012 0.0193 -0.0009 -0.0003 0.0000 0.0009 0.0100 -0.0062 -0.0003 53 FE2 3d2+ 0.0067 0.0050 -0.1508 0.0032 0.0020 0.0002 -0.0020 -0.0579 0.0356 0.0020 54 FE2 3d2+ 0.1204 -0.0025 -0.2178 -0.0086 -0.0133 0.0050 -0.0080 -0.0263 0.0163 -0.0011 55 FE2 4f0 0.0012 0.0006 -0.0004 0.0055 0.0918 0.7068 0.0434 -0.3517 -0.5958 -0.0190 56 FE2 4f1+ 0.0044 -0.0004 0.0386 0.0000 0.0004 -0.0177 0.8530 -0.4253 0.2917 0.0048 57 FE2 4f2+ -0.0021 -0.0009 0.0519 -0.0006 0.0008 0.0266 -0.5198 -0.7338 0.4263 0.0054 58 FE2 4f3+ -0.0016 0.0051 0.0006 0.0478 -0.0713 0.7042 -0.0028 0.3714 0.5914 -0.0173 59 H1 1s 0.5172 0.2903 -0.3913 -0.0514 0.1117 -0.0032 -0.0061 0.0043 -0.0075 -0.0032 60 H1 1s -0.0875 0.0478 -0.1081 0.0626 -0.3532 0.0201 -0.0330 -0.0030 -0.0821 0.0054 61 H23 1s -0.6697 0.5914 0.3987 -0.1054 0.2382 -0.0075 0.0058 -0.0102 -0.0023 -0.0038 62 H23 1s 0.1402 0.0741 0.1223 0.1223 -0.7190 0.0386 0.0434 -0.1101 -0.0985 0.0303 63 O1 1s 0.1526 -0.2392 1.4328 0.2670 -0.9398 0.0001 0.0035 0.0513 -0.2100 -0.0041 64 O1 1s 0.1668 -0.2178 2.5540 0.4583 -1.8710 0.0007 0.0159 0.0694 -0.4069 -0.0107 65 O1 2px 0.1692 -0.0434 0.0874 0.0529 -0.1729 0.0007 -0.0129 0.0177 -0.0570 -0.0027 66 O1 2px -0.6712 -0.1790 -0.3529 -0.1896 0.9465 -0.0091 0.0368 -0.0339 0.2596 0.0088 67 O1 2px 0.1249 -0.2446 0.3449 -0.0426 0.4040 -0.0263 0.0231 0.0493 0.0486 -0.0130 68 O1 2pz -0.0920 0.0324 -0.0229 0.0560 0.0119 -0.0036 0.0101 0.0120 -0.0372 0.0015 69 O1 2pz 0.3249 -0.1306 0.1042 -0.4859 -0.1028 0.0366 -0.0182 -0.0661 0.1142 -0.0274 70 O1 2pz -0.0568 0.1419 -0.0102 0.7731 0.2270 -0.0152 0.0060 -0.0192 -0.0179 -0.0092 71 O1 3d0 0.3810 0.1528 -0.0350 -0.0391 0.1693 -0.0031 0.0016 0.0191 0.0014 0.0006 72 O1 3d1+ -0.4499 0.1182 -0.0817 0.2375 0.0382 -0.0154 0.0011 0.0275 -0.0404 0.0131 73 O1 3d2+ -0.3277 -0.3618 0.5194 0.0888 -0.2309 0.0022 0.0004 0.0072 -0.0342 0.0003 74 O23 1s -0.3457 -0.4085 -1.4233 0.5510 -1.9067 0.0079 0.0119 -0.2931 -0.1814 0.0016 75 O23 1s -0.4613 -0.3085 -2.5253 0.9456 -3.7884 0.0169 0.0158 -0.5624 -0.3917 -0.0062 76 O23 2px 0.1192 0.0419 -0.0827 -0.0531 0.1722 -0.0014 0.0062 0.0406 0.0215 0.0004 77 O23 2px -0.4242 0.1891 0.2697 0.1906 -0.9431 0.0109 -0.0024 -0.1529 -0.1444 0.0004 78 O23 2px 0.3253 0.2176 0.2390 0.0338 -0.4255 0.0227 0.0241 0.0167 -0.0891 0.0163 79 O23 2py 0.2119 0.0683 0.1439 -0.0940 0.3001 -0.0013 -0.0231 0.0686 0.0372 -0.0046 80 O23 2py -0.8205 0.3452 -0.5267 0.3368 -1.6399 0.0167 0.0687 -0.3209 -0.2144 0.0138 81 O23 2py 0.0181 0.3964 0.2851 0.0710 -0.7011 0.0391 0.0247 -0.0755 -0.0877 0.0282 82 O23 2pz 0.1101 0.0649 0.0237 0.1140 0.0250 -0.0050 -0.0081 -0.0526 -0.0288 0.0085 83 O23 2pz -0.3646 -0.2578 -0.1102 -0.9816 -0.2111 0.0669 0.0157 0.1668 0.0467 -0.0662 84 O23 2pz 0.0693 0.3015 0.0014 1.5668 0.4743 -0.0350 -0.0110 -0.0213 -0.0474 -0.0112 85 O23 3d2- 0.3614 -0.6351 -0.2172 0.1577 -0.4084 0.0045 -0.0024 -0.0319 -0.0325 0.0011 86 O23 3d1- -0.4727 -0.2047 -0.0846 -0.4184 -0.0681 0.0256 -0.0038 0.0550 0.0071 -0.0236 87 O23 3d0 -0.5126 0.3215 0.0344 -0.0787 0.3427 -0.0054 -0.0031 -0.0013 0.0271 -0.0001 88 O23 3d1+ -0.2069 -0.1187 -0.0288 -0.2389 -0.0374 0.0145 0.0076 0.0242 0.0088 -0.0151 89 O23 3d2+ -0.2057 0.3550 0.6750 -0.0930 0.2377 -0.0027 -0.0091 0.0396 0.0056 -0.0032 90 N12 1s 0.0046 -0.0005 0.0068 -0.0053 -0.0070 0.0302 0.0091 -0.0328 -0.0404 -0.0341 91 N12 2px 0.0325 0.0048 0.0096 -0.0058 0.0038 0.0035 0.0009 -0.0052 -0.0037 -0.0031 92 N12 2px 0.0048 -0.0766 0.2166 0.1227 0.1003 -0.0024 -0.0041 0.0184 0.0132 -0.0001 93 N12 2py 0.0444 0.0083 0.0294 -0.0105 0.0065 0.0061 0.0010 -0.0037 -0.0094 -0.0071 94 N12 2py 0.0567 -0.1239 -0.0933 0.2179 0.1714 -0.0050 -0.0013 0.0275 0.0233 0.0067 95 N12 2pz 0.0373 -0.0089 0.0223 0.0072 0.0216 0.0036 0.0015 -0.0018 -0.0052 -0.0025 96 N12 2pz 0.0087 0.0904 -0.0784 0.1215 0.1624 -0.0134 -0.0020 0.0026 -0.0098 -0.0111 97 N3 1s -0.0024 0.0001 -0.0063 -0.0025 -0.0035 0.0150 -0.0051 -0.0054 -0.0273 -0.0258 98 N3 2px 0.0484 -0.0056 0.0328 0.0043 -0.0059 -0.0026 0.0000 0.0028 0.0033 0.0029 99 N3 2px 0.0448 0.0725 0.0329 -0.1236 -0.0989 0.0023 0.0000 0.0015 -0.0250 -0.0036 100 N3 2pz -0.0248 -0.0038 -0.0221 0.0016 0.0080 0.0028 -0.0013 -0.0024 -0.0034 -0.0033 101 N3 2pz 0.0056 0.0438 0.0785 0.0647 0.0870 -0.0074 0.0018 -0.0088 0.0012 -0.0042 102 N45 1s 0.0005 -0.0047 0.0059 0.0128 -0.0040 -0.0265 0.0004 0.0128 -0.0408 0.0827 103 N45 2px 0.0001 0.0002 0.0008 0.0084 0.0044 -0.0037 0.0026 0.0070 -0.0054 0.0062 104 N45 2px -0.0719 -0.1168 0.1815 -0.1299 0.0317 0.0017 -0.0021 0.0165 -0.0029 -0.0040 105 N45 2py -0.0023 -0.0008 0.0231 0.0145 0.0085 -0.0069 -0.0027 0.0048 -0.0055 0.0109 106 N45 2py 0.0476 -0.1984 -0.0726 -0.2311 0.0409 0.0116 0.0052 -0.0128 0.0236 -0.0063 107 N45 2pz 0.0025 0.0226 -0.0181 0.0044 -0.0101 0.0029 -0.0023 -0.0086 -0.0018 -0.0074 108 N45 2pz -0.0006 -0.0262 0.0649 0.1841 -0.1026 0.0126 0.0045 0.0250 -0.0277 0.0118 109 N6 1s 0.0006 -0.0015 -0.0062 0.0073 -0.0026 -0.0200 -0.0010 -0.0195 0.0028 0.0405 110 N6 2px -0.0058 0.0001 0.0202 -0.0078 -0.0041 0.0043 -0.0013 0.0086 -0.0042 -0.0062 111 N6 2px 0.0031 0.1103 0.0322 0.1270 -0.0292 -0.0054 0.0011 -0.0122 -0.0005 0.0030 112 N6 2pz -0.0047 0.0106 0.0192 0.0015 -0.0051 0.0017 0.0023 0.0031 -0.0055 -0.0036 113 N6 2pz -0.0072 -0.0107 -0.0692 0.0970 -0.0496 0.0060 -0.0031 -0.0313 0.0120 0.0066 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2301 5.2865 5.2885 5.4492 5.5452 5.5721 5.6762 40.1135 40.1409 40.4649 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0033 0.0395 -0.0193 0.0084 -0.0163 0.0000 -0.0007 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0161 0.2036 -0.1000 0.0356 -0.0943 0.0004 -0.0045 0.0000 -0.0005 -0.0005 3 FE1 1s 0.0217 -0.3092 0.1522 -0.0255 0.1753 -0.0023 0.0093 0.0009 0.0073 0.0009 4 FE1 1s -0.0321 0.5347 -0.2676 0.0119 -0.6179 0.0150 -0.0386 -0.0158 -0.1242 -0.0014 5 FE1 1s -0.0449 -0.2793 0.1525 -0.5343 1.2075 -0.0277 0.0906 -0.0762 -0.6016 -0.0103 6 FE1 1s -0.0068 -0.0181 0.0100 -0.0165 0.0327 -0.0006 0.0028 -0.0098 -0.0775 -0.0008 7 FE1 2px -0.0001 0.0007 0.0013 0.0000 0.0001 -0.0011 -0.0031 0.0485 -0.0065 1.2424 8 FE1 2px -0.0013 0.0067 0.0130 -0.0001 0.0013 -0.0106 -0.0304 0.0289 -0.0039 0.7952 9 FE1 2px 0.0080 -0.0033 -0.0070 0.0005 -0.0017 0.0233 0.0436 -0.0090 0.0012 -0.4207 10 FE1 2px 0.0117 -0.1278 -0.2592 -0.0147 -0.0015 -0.3112 -0.0346 -0.1226 0.0155 0.2371 11 FE1 2px -0.0007 -0.0066 -0.0106 -0.0086 -0.0158 -0.1536 0.1606 -0.0351 0.0045 0.0615 12 FE1 2pz 0.0001 0.0009 -0.0004 0.0028 0.0110 -0.0003 0.0007 0.0102 0.0855 0.0229 13 FE1 2pz 0.0009 0.0114 -0.0044 0.0259 0.1038 -0.0030 0.0072 0.0062 0.0520 0.0147 14 FE1 2pz -0.0029 0.0053 -0.0052 -0.0477 -0.1949 0.0055 -0.0131 -0.0031 -0.0263 -0.0079 15 FE1 2pz 0.0363 -0.3153 0.1650 0.0137 0.9331 -0.0181 0.0589 0.0277 0.2189 0.0064 16 FE1 2pz 0.0194 0.0531 -0.0312 0.0890 -0.2694 0.0064 -0.0200 0.0269 0.2124 0.0027 17 FE1 3d0 0.0014 -0.0029 0.0016 -0.0047 0.0212 -0.0002 0.0015 0.0001 0.0005 0.0001 18 FE1 3d0 -0.0057 0.0030 -0.0023 0.0424 -0.0887 -0.0002 -0.0057 -0.0030 -0.0235 -0.0003 19 FE1 3d0 -0.0147 0.1466 -0.0781 0.1200 -0.4374 0.0090 -0.0337 -0.0026 -0.0211 -0.0022 20 FE1 3d1+ 0.0034 -0.0104 -0.0220 -0.0004 0.0007 -0.0047 -0.0098 -0.0032 0.0004 -0.0013 21 FE1 3d1+ -0.0159 0.0588 0.1225 0.0020 -0.0065 0.0252 0.0875 0.0246 -0.0031 0.0142 22 FE1 3d1+ -0.0128 0.0503 0.0905 0.0121 0.0362 0.2901 -0.4378 0.0544 -0.0068 -0.0899 23 FE1 3d2+ 0.0012 0.0060 0.0130 0.0002 -0.0004 0.0058 0.0062 0.0004 -0.0001 0.0012 24 FE1 3d2+ 0.0002 -0.0361 -0.0753 -0.0009 0.0038 -0.0296 -0.0586 -0.0070 0.0009 -0.0100 25 FE1 3d2+ -0.0170 -0.0134 -0.0266 -0.0010 -0.0188 0.0949 0.3444 -0.0225 0.0029 0.0601 26 FE1 4f0 0.1155 0.6162 -0.3025 -0.1625 0.0144 0.0019 0.0094 0.0002 0.0019 0.0000 27 FE1 4f1+ 0.8668 -0.2040 -0.4216 -0.0007 0.0070 -0.0278 0.0029 -0.0017 0.0002 -0.0003 28 FE1 4f2+ 0.4683 0.3848 0.7865 -0.0011 -0.0081 0.0208 -0.0297 0.0014 -0.0002 0.0003 29 FE1 4f3+ -0.1201 0.6153 -0.2988 -0.0793 -0.0624 0.0032 -0.0025 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0293 -0.0142 -0.0115 0.0154 -0.0005 0.0012 -0.0003 -0.0030 0.0000 31 FE2 1s 0.0159 0.1501 -0.0728 -0.0705 0.0805 -0.0020 0.0061 0.0035 0.0274 0.0000 32 FE2 1s -0.0215 -0.2185 0.1059 0.1431 -0.1218 0.0008 -0.0090 -0.0069 -0.0538 -0.0001 33 FE2 1s 0.0472 0.2693 -0.1281 -0.4760 0.4133 0.0019 0.0284 0.0119 0.0936 0.0024 34 FE2 1s 0.0404 0.2178 -0.1224 0.6013 -1.1765 0.0247 -0.0881 0.0873 0.6880 0.0084 35 FE2 1s 0.0058 0.0036 -0.0028 0.0114 -0.0370 0.0017 -0.0031 0.0071 0.0565 0.0013 36 FE2 2px -0.0012 0.0012 0.0024 -0.0001 0.0001 -0.0022 -0.0020 1.2326 -0.1567 -0.0500 37 FE2 2px -0.0111 0.0115 0.0230 -0.0007 0.0006 -0.0219 -0.0199 0.7891 -0.1004 -0.0341 38 FE2 2px 0.0156 -0.0167 -0.0335 0.0007 -0.0014 0.0283 0.0360 -0.4168 0.0530 0.0243 39 FE2 2px 0.0213 0.0045 0.0019 0.0070 0.0201 0.0929 -0.2776 0.2325 -0.0295 -0.1355 40 FE2 2px -0.0076 -0.0031 -0.0100 0.0087 0.0089 0.2161 -0.0765 0.0595 -0.0075 -0.0400 41 FE2 2pz 0.0001 0.0003 -0.0001 -0.0103 0.0031 0.0004 0.0001 0.1566 1.2314 -0.0013 42 FE2 2pz 0.0008 0.0018 -0.0007 -0.0991 0.0304 0.0041 0.0013 0.1007 0.7918 -0.0009 43 FE2 2pz -0.0026 -0.0221 0.0104 0.1897 -0.0600 -0.0076 -0.0029 -0.0544 -0.4276 0.0005 44 FE2 2pz 0.0365 0.1395 -0.0634 -0.7626 0.5122 0.0249 0.0315 0.0489 0.3845 0.0033 45 FE2 2pz 0.0141 0.0527 -0.0295 0.1604 -0.2570 0.0028 -0.0195 0.0239 0.1890 0.0033 46 FE2 3d0 -0.0025 -0.0128 0.0061 0.0175 -0.0152 -0.0006 -0.0010 -0.0005 -0.0043 0.0000 47 FE2 3d0 0.0096 0.0268 -0.0124 -0.0610 0.0856 0.0020 0.0057 0.0024 0.0188 0.0004 48 FE2 3d0 0.0063 0.0661 -0.0275 -0.2547 0.3463 -0.0103 0.0243 0.0143 0.1118 0.0003 49 FE2 3d1+ -0.0002 0.0031 0.0063 0.0004 -0.0004 0.0068 0.0069 0.0011 -0.0001 0.0032 50 FE2 3d1+ 0.0154 -0.0240 -0.0488 -0.0039 0.0027 -0.0703 -0.0500 -0.0123 0.0016 -0.0232 51 FE2 3d1+ 0.0037 0.0077 0.0063 0.0187 0.0166 0.5308 -0.1010 0.0898 -0.0113 -0.0624 52 FE2 3d2+ -0.0013 0.0016 0.0034 0.0005 -0.0004 0.0033 0.0069 0.0009 -0.0001 0.0003 53 FE2 3d2+ 0.0103 -0.0134 -0.0281 -0.0038 0.0026 -0.0417 -0.0455 -0.0080 0.0010 -0.0057 54 FE2 3d2+ 0.0024 0.0087 0.0194 0.0201 -0.0102 0.2630 0.2155 0.0559 -0.0072 -0.0220 55 FE2 4f0 0.0028 -0.0817 0.0422 0.0267 0.0563 -0.0091 0.0017 0.0002 0.0010 0.0000 56 FE2 4f1+ 0.0227 -0.0281 -0.0586 -0.0036 0.0026 0.0142 -0.0102 -0.0003 0.0000 -0.0018 57 FE2 4f2+ 0.0244 -0.0326 -0.0656 -0.0056 0.0025 0.0231 -0.0003 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0029 0.0743 -0.0372 -0.0534 -0.0050 0.0017 0.0000 0.0001 0.0007 0.0000 59 H1 1s -0.0055 -0.0032 0.0083 0.0050 0.0024 0.0268 0.0400 0.0150 0.0013 0.0143 60 H1 1s -0.0399 -0.0468 0.0841 0.1471 0.0693 0.0078 0.0202 0.0312 -0.0164 0.0308 61 H23 1s 0.0068 -0.0139 0.0000 0.0052 0.0112 -0.0264 -0.0386 -0.0138 0.0083 -0.0145 62 H23 1s 0.0334 -0.1646 0.0232 0.2936 0.1450 -0.0294 -0.0049 -0.0359 -0.0202 -0.0302 63 O1 1s -0.0120 -0.0903 0.2536 0.0812 0.0348 -0.0467 -0.0653 0.0002 -0.0023 0.0021 64 O1 1s -0.0140 -0.1999 0.4831 0.1877 0.0974 -0.1455 -0.2082 -0.0443 -0.0239 -0.0386 65 O1 2px -0.0171 -0.0204 0.0689 0.0354 0.0148 0.0120 0.0198 0.0177 0.0023 0.0170 66 O1 2px 0.0547 0.1349 -0.2950 -0.2008 -0.0945 -0.0612 -0.1058 -0.0543 0.0160 -0.0561 67 O1 2px 0.0240 0.0735 -0.0129 -0.1528 -0.0628 -0.1292 -0.2043 -0.0430 0.0267 -0.0434 68 O1 2pz -0.0125 0.0086 -0.0302 -0.0004 -0.0011 -0.0111 0.0064 0.0010 0.0042 -0.0013 69 O1 2pz 0.0317 -0.0117 0.1208 -0.0345 0.0699 0.0637 -0.0297 0.0294 0.0024 -0.0250 70 O1 2pz -0.0036 0.0770 -0.0375 0.2133 -0.4160 0.0697 -0.0621 0.0944 0.0326 -0.0929 71 O1 3d0 0.0029 0.0155 0.0092 -0.0160 -0.0120 0.0103 0.0128 0.0029 0.0042 0.0026 72 O1 3d1+ -0.0055 -0.0001 -0.0481 0.0108 -0.0196 -0.0017 -0.0027 0.0012 -0.0003 -0.0042 73 O1 3d2+ -0.0031 -0.0141 0.0440 0.0152 0.0059 0.0053 0.0087 0.0042 0.0003 0.0051 74 O23 1s 0.0155 -0.4284 0.0005 0.1650 0.0633 0.0344 0.0674 -0.0010 -0.0043 -0.0022 75 O23 1s 0.0233 -0.8553 0.0345 0.3870 0.1665 0.1167 0.2172 0.0332 -0.0632 0.0401 76 O23 2px 0.0054 0.0558 0.0039 -0.0347 -0.0162 -0.0024 -0.0117 0.0085 -0.0057 0.0086 77 O23 2px -0.0059 -0.2538 0.0486 0.1964 0.1027 -0.0149 0.0120 -0.0363 -0.0044 -0.0340 78 O23 2px 0.0062 -0.0314 0.1027 0.1545 0.0709 0.0699 0.1373 -0.0602 -0.0136 -0.0487 79 O23 2py -0.0233 0.0950 0.0029 -0.0582 -0.0305 0.0207 0.0263 0.0136 -0.0097 0.0151 80 O23 2py 0.0692 -0.4743 0.0153 0.3337 0.1846 -0.0936 -0.1075 -0.0457 -0.0098 -0.0449 81 O23 2py 0.0139 -0.1178 0.0393 0.2484 0.1460 -0.2113 -0.2944 -0.0242 -0.0337 -0.0206 82 O23 2pz 0.0102 0.0484 0.0027 0.0007 -0.0012 0.0105 -0.0061 0.0006 0.0087 0.0015 83 O23 2pz -0.0139 -0.1604 -0.0358 -0.0781 0.1327 -0.0609 0.0409 -0.0271 0.0156 0.0252 84 O23 2pz 0.0039 0.1485 -0.0878 0.4033 -0.8410 -0.0463 -0.0296 -0.0777 0.0993 0.0941 85 O23 3d2- -0.0036 -0.0566 0.0097 0.0256 0.0124 -0.0050 -0.0043 -0.0057 0.0022 -0.0066 86 O23 3d1- 0.0056 -0.0499 -0.0195 -0.0174 0.0352 0.0021 -0.0036 -0.0025 0.0006 -0.0002 87 O23 3d0 -0.0030 0.0113 -0.0227 -0.0332 -0.0213 -0.0074 -0.0150 -0.0012 0.0093 -0.0029 88 O23 3d1+ -0.0061 -0.0264 -0.0068 -0.0110 0.0198 -0.0064 0.0073 0.0068 -0.0007 -0.0083 89 O23 3d2+ -0.0121 0.0454 0.0204 -0.0143 -0.0073 0.0063 0.0081 -0.0020 -0.0006 -0.0010 90 N12 1s 0.0155 -0.0969 0.0588 -0.3564 -1.1939 -0.1232 0.7712 -0.0026 -0.0008 -0.0036 91 N12 2px 0.0024 -0.0026 0.0103 -0.0224 -0.0592 0.0010 0.0238 0.0022 0.0004 0.0028 92 N12 2px 0.0026 0.0316 0.0119 0.0365 0.0288 -0.0822 0.0403 -0.0104 0.0138 -0.0243 93 N12 2py -0.0013 -0.0082 0.0112 -0.0394 -0.1042 -0.0152 0.0653 -0.0006 0.0013 0.0059 94 N12 2py -0.0039 0.0298 -0.0383 0.0684 0.0603 0.0553 0.0048 0.0061 0.0209 0.0175 95 N12 2pz 0.0026 0.0025 0.0049 -0.0289 -0.0819 -0.0138 0.0458 0.0007 0.0014 0.0046 96 N12 2pz -0.0022 0.0006 -0.0332 0.0080 0.0312 -0.0241 0.0409 -0.0116 -0.0034 0.0165 97 N3 1s -0.0022 -0.0547 -0.0105 -0.1598 -0.5064 0.1775 -0.8897 0.0024 -0.0009 0.0031 98 N3 2px -0.0020 0.0072 0.0075 0.0124 0.0250 -0.0095 0.0363 0.0003 -0.0008 0.0062 99 N3 2px 0.0012 -0.0248 0.0036 -0.0395 -0.0348 0.0107 0.0180 -0.0046 -0.0119 0.0027 100 N3 2pz -0.0018 -0.0054 -0.0066 -0.0199 -0.0573 0.0252 -0.0912 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0025 0.0226 0.0258 0.0037 0.0190 0.0227 -0.0359 0.0107 -0.0037 -0.0160 102 N45 1s -0.0027 -0.1696 0.0673 -1.0784 0.3729 0.8961 0.1826 -0.0011 0.0189 -0.0022 103 N45 2px -0.0006 -0.0119 0.0040 -0.0581 0.0148 0.0293 0.0098 0.0022 -0.0060 0.0018 104 N45 2px -0.0045 0.0270 0.0006 0.0559 0.0208 0.0683 -0.0591 -0.0270 -0.0066 -0.0108 105 N45 2py -0.0014 -0.0185 0.0111 -0.1006 0.0270 0.0809 0.0107 0.0042 -0.0105 -0.0012 106 N45 2py 0.0040 0.0390 -0.0107 0.1016 0.0207 -0.0432 0.0569 0.0145 -0.0193 0.0031 107 N45 2pz 0.0000 0.0107 -0.0065 0.0745 -0.0233 -0.0569 -0.0049 -0.0036 0.0067 -0.0001 108 N45 2pz -0.0022 0.0028 -0.0041 -0.0217 0.0098 -0.0478 0.0079 -0.0138 0.0191 0.0119 109 N6 1s -0.0200 -0.0766 0.0585 -0.5971 0.1800 -0.8268 -0.1578 0.0046 0.0088 0.0022 110 N6 2px 0.0019 0.0117 -0.0051 0.0625 -0.0144 0.0758 0.0124 0.0069 0.0049 -0.0001 111 N6 2px -0.0011 -0.0154 0.0205 -0.0513 -0.0163 0.0182 0.0148 0.0028 0.0097 -0.0023 112 N6 2pz 0.0019 0.0063 -0.0021 0.0413 -0.0107 0.0524 0.0036 0.0048 0.0025 0.0002 113 N6 2pz -0.0011 0.0042 0.0018 -0.0103 0.0071 0.0435 -0.0070 0.0172 0.0065 -0.0122 Orbital 111 112 113 Energy 40.5097 56.1692 56.5539 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3019 -1.6714 2 FE1 1s -0.0263 0.2775 -1.6342 3 FE1 1s 0.0501 -0.1419 0.9778 4 FE1 1s -0.0784 0.0247 -0.8337 5 FE1 1s -0.5221 0.1797 0.4921 6 FE1 1s -0.0414 -0.0078 -0.0199 7 FE1 2px -0.0228 0.0000 0.0000 8 FE1 2px -0.0146 0.0000 0.0000 9 FE1 2px 0.0077 0.0000 0.0000 10 FE1 2px -0.0044 0.0000 0.0000 11 FE1 2px -0.0011 0.0000 -0.0001 12 FE1 2pz 1.2410 -0.0033 0.0112 13 FE1 2pz 0.7970 -0.0051 0.0200 14 FE1 2pz -0.4285 0.0067 -0.0453 15 FE1 2pz 0.3478 0.1168 0.4075 16 FE1 2pz 0.1402 -0.0287 -0.0401 17 FE1 3d0 0.0038 0.0039 0.0086 18 FE1 3d0 -0.0139 -0.0347 -0.0413 19 FE1 3d0 -0.1246 -0.0544 -0.2264 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0003 0.0000 0.0000 22 FE1 3d1+ 0.0017 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0011 0.0000 0.0000 26 FE1 4f0 0.0011 0.0036 -0.0003 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0005 0.0009 -0.0030 30 FE2 1s 0.0010 1.6698 0.3112 31 FE2 1s -0.0010 1.6261 0.3207 32 FE2 1s -0.0049 -0.9612 -0.2145 33 FE2 1s 0.1281 0.7561 0.2866 34 FE2 1s 0.4222 -0.4041 -0.3339 35 FE2 1s 0.0654 0.0142 0.0147 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0026 0.0000 0.0000 40 FE2 2px 0.0008 0.0000 0.0000 41 FE2 2pz -0.0877 0.0122 0.0003 42 FE2 2pz -0.0593 0.0215 0.0013 43 FE2 2pz 0.0332 -0.0458 -0.0079 44 FE2 2pz 0.1739 0.3167 0.2544 45 FE2 2pz 0.1705 -0.0350 -0.0434 46 FE2 3d0 0.0003 -0.0069 -0.0072 47 FE2 3d0 0.0198 0.0278 0.0498 48 FE2 3d0 0.0301 0.1876 0.1336 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0012 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0012 0.0033 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0027 0.0001 59 H1 1s -0.0043 -0.0014 0.0016 60 H1 1s 0.0107 -0.0612 0.0415 61 H23 1s -0.0079 -0.0029 0.0031 62 H23 1s 0.0229 -0.1225 0.0830 63 O1 1s -0.0014 -0.0341 0.0228 64 O1 1s 0.0275 -0.0991 0.0725 65 O1 2px -0.0070 -0.0088 0.0056 66 O1 2px -0.0021 0.0882 -0.0638 67 O1 2px -0.0209 0.0923 -0.0640 68 O1 2pz 0.0037 -0.0039 -0.0048 69 O1 2pz 0.0038 0.0457 0.0643 70 O1 2pz 0.0145 -0.1018 -0.1460 71 O1 3d0 -0.0056 0.0014 -0.0022 72 O1 3d1+ 0.0015 -0.0102 -0.0136 73 O1 3d2+ -0.0024 -0.0056 0.0037 74 O23 1s -0.0027 -0.0681 0.0457 75 O23 1s 0.0530 -0.1983 0.1450 76 O23 2px 0.0066 0.0088 -0.0056 77 O23 2px 0.0037 -0.0882 0.0638 78 O23 2px 0.0225 -0.0923 0.0642 79 O23 2py 0.0114 0.0152 -0.0097 80 O23 2py 0.0062 -0.1528 0.1105 81 O23 2py 0.0379 -0.1599 0.1109 82 O23 2pz 0.0074 -0.0078 -0.0096 83 O23 2pz 0.0061 0.0914 0.1286 84 O23 2pz 0.0239 -0.2038 -0.2922 85 O23 3d2- -0.0039 -0.0096 0.0064 86 O23 3d1- -0.0025 0.0177 0.0236 87 O23 3d0 -0.0111 0.0027 -0.0044 88 O23 3d1+ -0.0013 0.0102 0.0136 89 O23 3d2+ 0.0023 0.0056 -0.0037 90 N12 1s -0.0187 -0.0042 -0.0025 91 N12 2px 0.0057 0.0011 -0.0006 92 N12 2px 0.0053 0.0036 -0.0398 93 N12 2py 0.0099 0.0019 -0.0010 94 N12 2py 0.0081 0.0062 -0.0690 95 N12 2pz 0.0060 0.0021 -0.0027 96 N12 2pz 0.0189 -0.0084 -0.0301 97 N3 1s -0.0094 -0.0021 -0.0012 98 N3 2px -0.0059 -0.0011 0.0006 99 N3 2px -0.0050 -0.0036 0.0398 100 N3 2pz 0.0031 0.0010 -0.0014 101 N3 2pz 0.0099 -0.0042 -0.0151 102 N45 1s -0.0007 0.0010 0.0054 103 N45 2px -0.0002 0.0009 -0.0009 104 N45 2px -0.0068 0.0389 0.0118 105 N45 2py -0.0002 0.0015 -0.0016 106 N45 2py -0.0122 0.0675 0.0205 107 N45 2pz 0.0008 -0.0031 0.0011 108 N45 2pz -0.0051 -0.0244 -0.0179 109 N6 1s -0.0004 0.0005 0.0027 110 N6 2px 0.0001 -0.0009 0.0009 111 N6 2px 0.0070 -0.0389 -0.0118 112 N6 2pz 0.0004 -0.0015 0.0006 113 N6 2pz -0.0022 -0.0122 -0.0090 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2493 -2.9686 -1.5320 -0.9084 -0.8362 -0.7823 -0.7721 -0.7332 -0.7150 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0034 1 FE1 2py -0.0001 0.1108 -0.0047 0.0060 -0.0016 -0.0097 -0.0012 0.0055 -0.0004 0.0003 2 FE1 2py -0.0006 0.7329 -0.0327 0.0427 -0.0116 -0.0689 -0.0087 0.0389 -0.0029 0.0026 3 FE1 2py 0.0000 0.3970 -0.0116 0.0186 -0.0107 -0.0331 -0.0108 0.0480 -0.0040 -0.0030 4 FE1 2py -0.0040 0.0063 0.0164 -0.0081 0.0469 0.0830 -0.0387 -0.0025 0.0034 -0.0004 5 FE1 2py 0.0000 0.0004 -0.0017 -0.0114 -0.0348 0.0633 0.1071 -0.2394 0.0185 0.0205 6 FE1 3d2- -0.0002 0.0006 -0.0090 0.0152 0.0057 -0.0247 0.0531 -0.0206 -0.0023 -0.8316 7 FE1 3d2- -0.0001 0.0007 -0.0064 0.0034 0.0039 -0.0084 0.0473 -0.0319 -0.0006 -0.2555 8 FE1 3d2- 0.0036 -0.0006 -0.0055 0.0311 0.0711 -0.0068 -0.0227 -0.0829 0.0103 0.0232 9 FE1 3d1- 0.0000 0.0002 -0.0133 0.0423 -0.0053 -0.0280 0.0218 -0.0493 0.0042 0.1429 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0194 -0.0052 -0.0118 0.0235 -0.0667 0.0056 0.0528 11 FE1 3d1- -0.0008 0.0001 0.0041 -0.0093 -0.0502 0.0111 0.1302 -0.2098 0.0125 0.0297 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0017 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0003 0.0010 -0.0017 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0045 0.0064 -0.0093 0.0082 -0.0018 0.0007 0.0002 -0.0001 16 FE2 2py -0.7496 -0.0010 -0.0320 0.0462 -0.0673 0.0591 -0.0133 0.0050 0.0017 -0.0004 17 FE2 2py -0.3818 -0.0006 -0.0079 0.0106 -0.0469 0.0186 0.0039 0.0094 0.0001 -0.0042 18 FE2 2py 0.0036 0.0001 0.0316 -0.0646 0.0534 -0.1126 0.0725 -0.0616 -0.0103 0.0167 19 FE2 2py 0.0004 0.0000 -0.0012 0.0125 0.2585 -0.0493 -0.1095 0.0084 0.0035 0.0111 20 FE2 3d2- -0.0011 0.0002 -0.0134 0.0385 0.0662 0.0798 0.0076 0.0332 -0.0068 -0.1996 21 FE2 3d2- 0.0001 -0.0001 -0.0104 0.0219 0.0622 0.0450 -0.0006 0.0246 -0.0038 -0.0450 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0190 0.0746 0.0383 0.0351 -0.0890 0.0008 0.0249 23 FE2 3d1- 0.0028 0.0001 0.0210 -0.0915 -0.0719 -0.0501 0.0617 0.0071 -0.0065 0.1591 24 FE2 3d1- 0.0017 0.0005 0.0163 -0.0525 -0.0809 -0.0211 0.0501 0.0055 -0.0042 0.0370 25 FE2 3d1- 0.0002 -0.0004 0.0066 -0.0465 -0.1823 -0.0005 0.1428 -0.0620 -0.0134 -0.0054 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0003 0.0002 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0010 0.0020 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0005 -0.0003 0.0001 0.0000 -0.0004 29 H23 1s -0.0005 0.0001 -0.1619 -0.3183 0.0259 0.0038 -0.0685 -0.0383 0.0078 -0.0158 30 H23 1s -0.0033 0.0008 -0.0174 -0.1360 -0.1315 -0.0144 -0.0452 0.1188 -0.0132 -0.0403 31 O1 2py -0.0005 0.0006 0.0039 -0.0709 0.1335 0.1209 0.4135 0.2307 0.3012 0.0488 32 O1 2py -0.0009 0.0012 0.0010 -0.0537 0.0993 0.1000 0.3384 0.2058 0.2542 0.0478 33 O1 2py -0.0006 -0.0003 0.0007 -0.0162 -0.1112 0.0058 0.0618 0.1788 0.0624 -0.0161 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0000 0.0003 0.0020 0.0016 0.0035 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0003 -0.0016 -0.0018 -0.0015 -0.0013 36 O23 1s -0.0036 0.0060 0.6239 -0.0943 -0.0233 0.0138 -0.0537 0.0080 0.0058 -0.0471 37 O23 1s 0.0087 -0.0072 -0.7404 0.1492 -0.0628 -0.0316 0.1281 0.1236 -0.0301 0.0821 38 O23 2px 0.0028 -0.0032 0.0215 0.3995 -0.1247 -0.1073 -0.2067 -0.0675 0.6522 -0.0182 39 O23 2px 0.0009 -0.0026 0.0035 0.3282 -0.1196 -0.0925 -0.1655 -0.0440 0.5436 -0.0144 40 O23 2px 0.0001 -0.0002 0.0106 0.0650 -0.0160 -0.0108 -0.0377 -0.0422 0.1486 0.0096 41 O23 2py 0.0036 -0.0043 0.0462 0.5584 0.0303 0.0453 0.2936 0.1072 -0.3952 0.0671 42 O23 2py 0.0004 -0.0021 0.0119 0.4667 -0.0311 0.0328 0.2425 0.1361 -0.3385 0.0725 43 O23 2py -0.0043 -0.0010 0.0215 0.0845 -0.2238 -0.0131 0.0269 0.2364 -0.1123 -0.0140 44 O23 2pz -0.0044 -0.0051 0.0055 -0.0463 -0.0255 -0.7454 0.2718 -0.0892 -0.0086 0.0259 45 O23 2pz -0.0061 -0.0048 0.0076 -0.0284 0.0220 -0.6228 0.1833 -0.0386 -0.0056 0.0318 46 O23 2pz -0.0077 0.0012 0.0028 -0.0183 -0.2000 -0.0305 0.2529 -0.2047 0.0043 0.0207 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0007 0.0006 -0.0017 -0.0006 -0.0043 -0.0006 48 O23 3d1- -0.0015 -0.0017 0.0010 -0.0032 0.0044 -0.0015 -0.0047 0.0028 0.0021 -0.0017 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0023 0.0053 0.0032 0.0044 -0.0009 -0.0009 50 O23 3d1+ -0.0013 -0.0015 0.0002 -0.0021 0.0038 -0.0016 -0.0008 0.0029 -0.0036 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0006 0.0000 0.0023 0.0007 -0.0063 0.0019 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0053 0.0273 0.0483 -0.1282 0.0102 0.0063 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0045 -0.0164 -0.0717 -0.1187 0.3222 -0.0235 -0.0268 54 N12 2px -0.0014 -0.0011 0.0030 -0.0120 -0.0274 -0.0663 -0.1138 0.3261 -0.0304 -0.0330 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0282 -0.1167 -0.2068 0.5495 -0.0449 -0.0356 56 N12 2py -0.0004 -0.0036 -0.0040 -0.0036 -0.0337 -0.1557 -0.2597 0.6899 -0.0528 -0.0707 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0055 -0.0253 -0.1028 -0.1745 0.4559 -0.0357 -0.0257 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0002 -0.0081 -0.1021 -0.2190 0.5437 -0.0420 -0.0581 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0002 0.0035 -0.0004 -0.0035 0.0016 0.0053 60 N3 2py 0.0008 -0.0009 -0.0047 0.0087 0.0088 -0.0220 -0.0306 0.0622 -0.0065 -0.0070 61 N45 1s -0.0020 0.0000 -0.0008 0.0154 0.1308 -0.0140 -0.0400 -0.0101 0.0035 0.0054 62 N45 2px 0.0013 0.0000 0.0004 -0.0366 -0.3271 0.0406 0.0966 0.0283 -0.0059 -0.0176 63 N45 2px 0.0034 0.0004 0.0012 -0.0346 -0.3254 0.0228 0.0762 0.0457 -0.0049 -0.0256 64 N45 2py 0.0021 0.0000 0.0014 -0.0638 -0.5609 0.0605 0.1660 0.0453 -0.0160 -0.0292 65 N45 2py 0.0054 -0.0002 -0.0043 -0.0696 -0.7185 0.0902 0.2083 0.0572 -0.0205 -0.0471 66 N45 2pz -0.0020 0.0000 -0.0006 0.0500 0.4608 -0.0531 -0.1291 -0.0359 0.0108 0.0250 67 N45 2pz -0.0011 0.0001 -0.0041 0.0634 0.4945 -0.0497 -0.1958 -0.0203 0.0203 0.0312 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0037 -0.0050 -0.0007 -0.0014 0.0018 0.0007 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0034 -0.0668 0.0247 0.0350 -0.0105 -0.0019 -0.0011 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1620 -0.1319 -0.0818 -0.0551 -0.0283 -0.0204 -0.0150 Occ. No. 1.0524 0.9947 0.9495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 0.0017 0.0000 -0.0019 0.0017 -0.0024 -0.0005 0.0012 0.0003 0.0005 2 FE1 2py -0.0015 0.0122 -0.0003 -0.0138 0.0124 -0.0176 -0.0036 0.0083 0.0025 0.0038 3 FE1 2py -0.0032 -0.0049 -0.0019 0.0078 -0.0001 -0.0155 0.0016 0.0119 0.0054 -0.0025 4 FE1 2py -0.0054 -0.0340 0.0399 -0.2822 0.0734 0.5107 0.2011 -0.2328 -0.0875 0.1615 5 FE1 2py 0.0090 0.0552 -0.0058 0.2032 -2.2974 -0.2413 -1.1847 -0.3099 -0.1444 0.4070 6 FE1 3d2- 0.0108 -0.2108 0.2074 0.0141 0.0016 0.0150 0.0183 0.0035 -0.0042 -0.0495 7 FE1 3d2- 0.0067 -0.0552 0.0590 0.0143 -0.0115 -0.0232 -0.0143 -0.0131 -0.0063 -0.0299 8 FE1 3d2- 0.0110 0.0415 0.0390 -0.0716 0.2738 0.4611 0.3593 0.4642 0.1201 -0.0470 9 FE1 3d1- -0.2878 -0.8110 -0.1419 0.0058 0.0220 0.0217 0.0283 0.0058 0.0045 0.0468 10 FE1 3d1- -0.0945 -0.2537 -0.0483 0.0176 -0.0014 -0.0102 0.0012 0.0041 0.0046 0.0329 11 FE1 3d1- 0.0270 0.1010 -0.0481 0.0605 0.3117 -0.2367 0.0348 -0.1053 -0.0334 -0.0939 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0004 0.0000 0.0018 14 FE1 4f1- 0.0000 0.0003 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 0.0001 -0.0004 15 FE2 2py -0.0004 0.0001 0.0023 -0.0036 -0.0004 -0.0019 -0.0018 0.0039 0.0015 0.0034 16 FE2 2py -0.0027 0.0004 0.0168 -0.0264 -0.0030 -0.0137 -0.0132 0.0289 0.0111 0.0250 17 FE2 2py 0.0011 -0.0002 -0.0077 0.0070 -0.0104 -0.0031 -0.0036 0.0008 0.0043 0.0203 18 FE2 2py 0.0143 0.0328 -0.0468 -0.2337 0.2383 0.3539 0.3259 -0.0027 -0.0442 -0.3626 19 FE2 2py -0.0014 -0.0153 0.0619 1.5843 1.4192 -1.0631 0.0244 1.5799 0.3690 -0.5411 20 FE2 3d2- -0.6910 0.2898 -0.4700 0.0077 0.0001 0.0494 -0.0294 -0.0201 -0.0037 0.0104 21 FE2 3d2- -0.1643 0.0607 -0.0953 0.0118 0.0166 -0.0090 -0.0062 -0.0045 0.0027 -0.0086 22 FE2 3d2- 0.0193 0.0260 0.0364 -0.1035 -0.2883 0.2330 0.0409 0.1336 -0.0395 0.1737 23 FE2 3d1- -0.5068 0.0783 0.7333 0.0220 0.0245 -0.0051 -0.0335 -0.0203 -0.0066 -0.0063 24 FE2 3d1- -0.1203 0.0192 0.1543 -0.0219 0.0096 0.0446 -0.0050 -0.0137 -0.0016 0.0039 25 FE2 3d1- 0.0278 0.0450 -0.1187 0.2610 0.1549 -0.1712 0.0540 0.2740 0.0053 -0.0710 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 0.0000 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0005 0.0006 0.0010 -0.0009 -0.0022 -0.0009 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0004 0.0016 0.0005 0.0007 29 H23 1s -0.0022 -0.0353 -0.0436 0.0010 0.0092 -0.0528 -0.0743 -0.0261 -0.0117 -0.0432 30 H23 1s -0.0097 -0.0619 -0.0764 -0.2480 0.0357 0.6817 0.5782 -0.2267 -0.0227 0.1564 31 O1 2py 0.0480 -0.0353 -0.0152 -0.0471 0.0323 0.0702 -0.0235 0.0845 -0.0336 -0.0346 32 O1 2py 0.0436 -0.0385 -0.0168 -0.0063 0.0240 0.0942 -0.0217 0.1565 -0.0602 -0.0631 33 O1 2py -0.0059 -0.0395 -0.0436 -0.3067 0.1489 -0.2547 0.0953 -1.0569 0.2142 0.2226 34 O1 3d2- 0.0002 -0.0007 -0.0002 -0.0014 0.0006 -0.0027 -0.0021 -0.0013 0.0018 0.0016 35 O1 3d1- 0.0004 0.0003 0.0003 -0.0003 -0.0015 0.0014 -0.0040 0.0005 -0.0020 0.0058 36 O23 1s -0.0145 -0.0602 -0.0697 -0.0515 0.0293 -0.0775 -0.0803 0.0263 0.0027 -0.0105 37 O23 1s 0.0331 0.1005 0.0911 0.3461 -0.1620 0.0076 0.0755 -0.0301 -0.0281 -0.0105 38 O23 2px -0.0412 0.0671 0.0668 0.0083 -0.0026 -0.1338 -0.0576 -0.0736 -0.0903 -0.0208 39 O23 2px -0.0341 0.0794 0.0674 -0.0757 0.0283 -0.1091 -0.0607 -0.1363 -0.1823 -0.0367 40 O23 2px 0.0093 0.0374 0.0293 -0.2906 0.0043 1.5926 1.2118 0.3419 0.6456 0.3400 41 O23 2py 0.0299 0.0437 0.0849 -0.0917 0.0650 -0.0983 -0.1680 -0.0354 0.0215 -0.0992 42 O23 2py 0.0332 0.0581 0.0835 -0.1669 0.1007 -0.0298 -0.2009 -0.0947 0.0309 -0.1681 43 O23 2py 0.0032 -0.0135 -0.0404 -1.0239 0.3117 2.4434 2.5414 -0.7181 -0.3302 0.8968 44 O23 2pz -0.0138 0.1100 -0.1569 -0.0702 -0.0839 -0.0173 -0.0203 0.1023 0.0324 -0.0273 45 O23 2pz -0.0123 0.1107 -0.1379 -0.0991 -0.0937 0.0005 -0.0346 0.1303 0.0531 -0.0366 46 O23 2pz 0.0223 0.1018 -0.0973 -0.0813 -1.0259 0.0093 -0.4145 -1.0175 -0.3906 0.9491 47 O23 3d2- -0.0002 -0.0036 -0.0031 0.0038 -0.0022 0.0021 0.0034 -0.0034 -0.0021 0.0016 48 O23 3d1- -0.0016 -0.0048 0.0032 -0.0009 -0.0027 0.0014 -0.0003 0.0015 0.0032 -0.0007 49 O23 3d0 0.0002 0.0020 0.0037 -0.0068 0.0027 -0.0038 0.0003 0.0038 0.0013 0.0047 50 O23 3d1+ -0.0012 -0.0029 0.0013 -0.0003 0.0002 -0.0013 0.0045 0.0018 -0.0043 -0.0049 51 O23 3d2+ 0.0003 0.0013 0.0017 -0.0038 0.0020 -0.0040 -0.0040 0.0024 -0.0022 0.0005 52 N12 1s 0.0035 0.0193 -0.0011 -0.0108 0.0134 -0.0068 0.0030 0.0001 -0.0002 0.0090 53 N12 2px -0.0105 -0.0546 0.0037 -0.0013 0.0421 -0.0223 0.0185 -0.0492 0.0191 0.1962 54 N12 2px -0.0216 -0.0908 -0.0098 0.0048 0.1306 -0.1684 -0.0243 -0.2425 -0.0102 0.6136 55 N12 2py -0.0209 -0.0998 0.0041 0.0199 -0.0057 0.0353 0.0325 -0.0060 -0.0025 -0.0213 56 N12 2py -0.0443 -0.1874 0.0060 -0.0452 0.2094 0.1631 0.1533 -0.0849 -0.0021 -0.0216 57 N12 2pz -0.0190 -0.0831 0.0012 -0.0047 0.0258 0.0395 0.0269 0.0505 -0.0087 -0.1823 58 N12 2pz -0.0361 -0.1546 0.0177 -0.0759 0.1728 0.2014 0.1323 0.1369 -0.0076 -0.5362 59 N3 2py -0.0013 -0.0025 -0.0012 0.0099 -0.0347 0.0300 -0.0021 0.0226 -0.0003 -0.1340 60 N3 2py -0.0035 -0.0145 0.0109 -0.0269 0.0084 0.2105 0.0987 0.1397 -0.0065 -0.3914 61 N45 1s -0.0031 -0.0029 0.0282 -0.0263 -0.0048 -0.0041 0.0035 0.0142 0.0064 0.0071 62 N45 2px 0.0038 0.0080 -0.0787 -0.0484 -0.0478 -0.0853 0.1462 -0.0479 0.3006 -0.0548 63 N45 2px 0.0044 0.0009 -0.0953 -0.1651 -0.0856 -0.2876 0.4797 -0.1711 0.9483 -0.2573 64 N45 2py 0.0133 0.0139 -0.1375 0.0415 -0.0028 0.0571 0.0777 -0.2329 -0.2379 -0.0639 65 N45 2py 0.0165 0.0244 -0.2117 -0.1011 -0.0564 0.1900 0.3279 -0.7573 -0.7506 -0.2919 66 N45 2pz -0.0130 -0.0099 0.1100 0.0043 -0.0144 -0.1378 0.2125 -0.1254 -0.0298 -0.1198 67 N45 2pz -0.0160 -0.0298 0.1714 0.0269 0.0278 -0.2809 0.6342 -0.3875 -0.0598 -0.3788 68 N6 2py 0.0034 -0.0001 -0.0003 0.0633 0.0452 0.1259 -0.0985 -0.1781 0.1298 -0.0458 69 N6 2py 0.0041 0.0110 -0.0214 0.0954 0.0653 0.4327 -0.2746 -0.5348 0.3997 -0.1262 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0085 0.0288 0.0352 0.0734 0.0803 0.1089 0.1457 0.1926 0.2298 0.2532 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0033 0.0011 -0.0012 0.0038 -0.0020 -0.0020 -0.0146 -0.0093 0.0035 0.0013 2 FE1 2py 0.0237 0.0080 -0.0085 0.0276 -0.0145 -0.0142 -0.1065 -0.0677 0.0255 0.0098 3 FE1 2py -0.0141 0.0005 -0.0133 0.0343 -0.0247 -0.0051 -0.0871 -0.0557 0.0485 0.0207 4 FE1 2py 0.2687 -0.0201 0.4281 -0.7434 0.4656 0.2601 1.3170 0.6570 -0.7816 -0.4947 5 FE1 2py 1.6976 0.3766 0.2038 -0.2894 0.7176 -0.7728 -0.5129 -0.2674 0.6289 0.1698 6 FE1 3d2- -0.0153 -0.0130 0.0324 -0.0074 0.0015 0.0025 -0.0322 -0.0311 0.0302 -0.0876 7 FE1 3d2- -0.0214 -0.0133 0.0589 -0.0071 0.0063 -0.0170 0.0065 0.0260 0.0619 -0.1262 8 FE1 3d2- 0.1283 0.0907 -0.9659 0.2395 -0.2853 0.2532 0.4071 -0.0655 -0.5949 2.7202 9 FE1 3d1- 0.0204 0.0082 -0.0019 0.0026 0.0026 -0.0134 -0.0466 -0.0043 0.0295 0.0838 10 FE1 3d1- 0.0130 0.0102 -0.0309 0.0167 -0.0064 -0.0147 0.0413 0.0378 -0.0042 0.1020 11 FE1 3d1- -0.3271 -0.1186 0.7018 -0.1376 0.1766 -0.0308 -0.0879 0.3857 0.5659 -1.9710 12 FE1 4f3- 0.0006 -0.0015 0.0004 0.0000 0.0017 0.0002 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0009 -0.0004 -0.0002 0.0000 -0.0011 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0010 0.0000 0.0010 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0049 0.0003 -0.0058 -0.0067 -0.0045 0.0170 -0.0059 0.0011 0.0010 -0.0069 16 FE2 2py 0.0362 0.0024 -0.0428 -0.0496 -0.0333 0.1260 -0.0435 0.0081 0.0073 -0.0512 17 FE2 2py 0.0284 -0.0011 -0.0123 -0.0304 -0.0281 0.0744 -0.0333 0.0162 0.0242 -0.0294 18 FE2 2py -0.7195 -0.0241 0.1445 0.8936 0.2762 -1.5638 0.5259 -0.3879 -0.5315 0.5200 19 FE2 2py -0.1228 -0.0232 -1.4486 0.1389 -0.3567 0.3806 0.4206 0.6115 -0.0525 0.2245 20 FE2 3d2- -0.0158 -0.0053 -0.0211 0.0036 -0.0343 0.0364 0.0357 -0.0743 0.0363 0.0041 21 FE2 3d2- -0.0312 -0.0092 -0.0220 0.0250 -0.0400 0.0049 0.0591 -0.0407 0.0486 0.0365 22 FE2 3d2- 0.6789 0.1840 0.6872 -0.4409 1.0517 -0.7077 -1.3012 1.8384 -0.7543 -0.9319 23 FE2 3d1- -0.0152 -0.0007 0.0131 0.0126 0.0056 -0.0284 0.0278 -0.0750 -0.0047 0.0130 24 FE2 3d1- -0.0050 -0.0057 -0.0305 -0.0023 -0.0460 0.0630 0.0003 -0.0611 0.0250 -0.0144 25 FE2 3d1- 0.2926 0.1124 0.2621 -0.3560 0.8018 -0.3796 -0.5859 1.3634 -0.8619 -0.6755 26 FE2 4f3- 0.0004 0.0007 0.0011 -0.0004 0.0011 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0002 -0.0002 0.0011 -0.0016 0.0010 -0.0005 -0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 -0.0008 0.0006 -0.0016 0.0012 -0.0007 0.0018 0.0023 0.0011 29 H23 1s 0.0095 0.0071 -0.0436 -0.0334 0.0354 0.0141 0.0007 -0.1560 -0.2304 -0.0979 30 H23 1s -0.2067 0.0149 0.0608 -0.1008 0.1427 0.2322 -0.0534 -2.0711 -3.4002 -1.0241 31 O1 2py 0.0644 0.0618 -0.0698 0.0216 0.0430 0.0295 0.0061 -0.0960 0.0992 -0.0945 32 O1 2py 0.0988 0.1335 -0.1738 0.0895 0.1093 0.0682 0.0655 -0.2189 0.2743 -0.2386 33 O1 2py -1.1032 -0.9816 1.0254 -0.4533 -1.7186 0.3034 -0.1011 -0.8120 0.1980 -0.7489 34 O1 3d2- 0.0001 -0.0036 0.0009 -0.0029 -0.0094 0.0053 -0.0072 -0.0108 0.0054 -0.0086 35 O1 3d1- -0.0020 -0.0034 -0.0037 -0.0013 -0.0008 0.0060 0.0067 -0.0011 -0.0001 0.0070 36 O23 1s 0.0659 0.0168 -0.0474 -0.0145 -0.0007 0.0372 -0.0626 -0.0801 -0.0295 -0.0462 37 O23 1s -0.1565 -0.0371 0.2623 0.0822 0.1648 -0.4633 0.7095 0.6769 0.3876 0.3405 38 O23 2px -0.0818 0.0963 0.0409 0.0649 0.1106 0.0352 0.0257 -0.0004 -0.2556 0.0533 39 O23 2px -0.1490 0.2399 0.1435 0.1750 0.3672 0.1130 0.0444 -0.0466 -0.8008 0.1401 40 O23 2px 0.7189 -0.9652 -0.4181 -1.4751 -0.8052 -1.5079 -0.2437 0.1309 -2.0634 0.3157 41 O23 2py 0.0542 -0.0344 -0.0969 -0.0725 0.0349 -0.0708 0.0399 -0.1738 -0.2798 -0.0850 42 O23 2py 0.0960 -0.0815 -0.1678 -0.2190 0.1091 -0.2018 0.1737 -0.4743 -0.9134 -0.2254 43 O23 2py -1.7183 0.2640 1.6662 1.0723 0.0605 1.4759 -0.3963 -1.7251 -2.6071 -1.0617 44 O23 2pz -0.1076 -0.0185 -0.1358 0.0380 -0.0809 0.0823 0.0070 0.1561 -0.0606 -0.1400 45 O23 2pz -0.1468 -0.0273 -0.3229 0.1424 -0.2493 0.1703 0.0268 0.3589 -0.1510 -0.3367 46 O23 2pz 2.0393 0.1765 3.2959 -3.1698 2.6956 0.2311 -0.7818 0.5994 0.5236 -2.1961 47 O23 3d2- -0.0046 0.0025 0.0021 0.0019 0.0032 0.0077 -0.0022 -0.0119 -0.0195 -0.0058 48 O23 3d1- -0.0057 0.0031 -0.0052 0.0098 -0.0062 -0.0076 -0.0043 0.0029 -0.0016 0.0002 49 O23 3d0 0.0068 0.0020 0.0001 0.0001 -0.0007 0.0033 -0.0136 0.0143 0.0002 0.0169 50 O23 3d1+ 0.0004 -0.0063 -0.0002 0.0096 -0.0003 -0.0103 -0.0102 0.0031 -0.0010 -0.0074 51 O23 3d2+ 0.0008 0.0057 0.0006 0.0077 0.0009 0.0122 -0.0061 -0.0068 0.0196 -0.0070 52 N12 1s 0.0208 0.0071 -0.0028 0.0030 0.0090 -0.0258 -0.0835 -0.0432 0.0099 0.0149 53 N12 2px 0.0181 -0.2169 -0.0788 0.1551 0.1531 0.0088 0.0241 0.0042 -0.0095 -0.0933 54 N12 2px 0.0075 -0.6951 0.0098 0.5498 0.6873 0.0151 0.4445 0.3478 0.0894 -1.4232 55 N12 2py -0.2514 0.1083 -0.0776 -0.2256 0.0448 -0.0285 -0.0399 0.0162 0.0038 0.0041 56 N12 2py -0.7704 0.3276 -0.1248 -0.9760 0.2009 -0.0351 0.4445 0.4397 -0.0275 -0.1403 57 N12 2pz 0.0985 -0.0289 0.1501 0.1199 -0.1600 0.0902 0.0199 -0.0140 -0.1062 0.0602 58 N12 2pz 0.2661 -0.0926 0.2591 0.5519 -0.8131 0.5451 0.8613 0.1736 -0.6720 0.8270 59 N3 2py -0.0738 -0.1752 -0.0075 -0.0287 0.1368 0.0987 -0.0403 -0.0049 0.0224 0.0824 60 N3 2py -0.1907 -0.5240 -0.1826 -0.0869 0.4956 0.4814 -0.1554 -0.1184 -0.0376 1.1656 61 N45 1s 0.0169 0.0026 -0.0499 -0.0268 -0.0172 0.0731 -0.0010 0.0234 -0.0165 -0.0090 62 N45 2px 0.0089 0.0770 0.0251 0.0367 0.1028 0.0315 0.0834 -0.0920 0.0226 0.0253 63 N45 2px -0.2226 0.2622 -0.0016 0.4222 0.1956 -0.0218 0.8188 -1.0829 0.4187 0.5120 64 N45 2py 0.0422 -0.0264 -0.0708 0.0018 -0.0398 -0.0690 -0.0185 0.0132 -0.0052 0.0200 65 N45 2py -0.0161 -0.1269 -0.1780 0.2498 -0.1147 -0.7523 0.0293 -0.0103 0.0477 0.2284 66 N45 2pz 0.0941 0.0243 -0.1949 0.0080 -0.0072 -0.0028 0.0370 0.0199 0.0818 0.0166 67 N45 2pz 0.3426 0.0556 -1.2592 0.0169 -0.5401 0.7040 0.3482 -0.3348 0.4481 0.2700 68 N6 2py 0.0144 0.0569 -0.0332 0.0722 0.0275 0.0207 -0.0720 0.0775 -0.0016 -0.0162 69 N6 2py 0.1576 0.2689 -0.0022 0.2154 0.3309 -0.0131 -0.6608 0.8987 -0.2767 -0.3408 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2718 0.3547 0.7159 0.7891 0.8587 0.9973 1.1028 1.1998 1.2136 1.2282 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0010 -0.0183 0.0047 0.0167 0.0100 -0.0018 0.0022 0.0053 0.0042 -0.0012 2 FE1 2py -0.0077 -0.1338 0.0348 0.1250 0.0752 -0.0139 0.0169 0.0402 0.0323 -0.0089 3 FE1 2py 0.0074 -0.1415 -0.0158 -0.0724 -0.0262 0.0095 -0.0072 -0.0203 -0.0280 0.0079 4 FE1 2py -0.9600 2.2952 0.3397 0.2628 -0.1531 -0.1738 0.1567 -0.3799 0.2131 -0.0460 5 FE1 2py 0.2816 1.1984 -0.3670 -0.5399 -0.3172 0.2244 -0.0261 0.3628 -0.2604 0.0615 6 FE1 3d2- 0.0441 0.0124 -0.0501 -0.0083 -0.0761 0.4507 0.2186 -0.1047 0.0896 -0.0245 7 FE1 3d2- 0.0416 0.0191 0.1126 0.1695 0.2294 -0.9594 -0.4952 0.1986 -0.1805 0.0487 8 FE1 3d2- -1.0615 -0.8580 0.2316 -0.1871 -0.4083 1.2148 0.5952 0.0876 -0.2435 0.0922 9 FE1 3d1- 0.0311 0.0085 -0.0315 -0.1950 0.0418 -0.2801 -0.0587 -0.1920 0.1640 -0.0517 10 FE1 3d1- 0.0151 0.0478 0.1086 0.5811 0.0236 0.5503 0.0929 0.3909 -0.3742 0.1158 11 FE1 3d1- 0.2831 -2.2427 -0.4308 -0.7752 -0.2171 -0.7169 -0.2389 0.0469 0.2488 -0.1020 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0004 13 FE1 4f2- -0.0017 -0.0040 -0.0008 -0.0007 -0.0015 0.0015 -0.0009 0.0000 -0.0022 0.0006 14 FE1 4f1- 0.0001 -0.0029 0.0007 -0.0026 0.0012 -0.0004 0.0016 0.0014 -0.0014 0.0003 15 FE2 2py -0.0140 0.0129 -0.0190 0.0042 0.0064 -0.0062 0.0030 0.0061 0.0030 -0.0006 16 FE2 2py -0.1039 0.0964 -0.1439 0.0321 0.0487 -0.0474 0.0232 0.0468 0.0232 -0.0048 17 FE2 2py -0.0621 0.0669 0.0954 -0.0221 -0.0355 0.0255 -0.0405 -0.0484 -0.0098 0.0027 18 FE2 2py 0.7005 -2.0604 -0.4096 -0.1932 0.0795 0.1225 0.4760 -0.0851 0.1081 -0.0314 19 FE2 2py 1.0596 -0.7684 0.6542 0.1275 -0.3368 0.1484 -0.2643 0.0048 -0.3437 0.0601 20 FE2 3d2- 0.0416 0.0197 0.0263 0.1460 -0.4159 -0.2051 0.2469 0.0943 0.0250 -0.0120 21 FE2 3d2- 0.0122 -0.0160 -0.2049 -0.2832 1.0206 0.4639 -0.5916 -0.2427 -0.0423 0.0273 22 FE2 3d2- -1.1283 -0.0208 0.1288 0.1014 -1.4990 -0.3490 0.2063 0.5205 0.5346 -0.1655 23 FE2 3d1- -0.0337 -0.0194 -0.1966 0.1334 -0.2515 0.0695 -0.3906 -0.1255 0.1281 -0.0305 24 FE2 3d1- -0.0375 0.0557 0.6410 -0.3501 0.5073 -0.1282 0.9419 0.3049 -0.3351 0.0799 25 FE2 3d1- 1.3833 -1.8358 -0.9777 0.2326 -0.6766 -0.2171 -0.2426 0.1794 0.6151 -0.1835 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0004 0.0013 0.0040 27 FE2 4f2- 0.0033 -0.0016 -0.0017 -0.0006 0.0018 -0.0011 0.0027 0.0018 0.0028 -0.0009 28 FE2 4f1- -0.0021 0.0023 0.0020 -0.0014 -0.0002 -0.0016 -0.0029 -0.0012 0.0014 -0.0007 29 H23 1s -0.0205 -0.0008 -0.1392 0.2510 0.0952 0.0716 -0.5285 1.1356 -0.7319 0.1432 30 H23 1s -1.0579 -0.3670 0.1556 -0.3406 0.3070 -0.4826 1.4439 -2.4345 1.7493 -0.3760 31 O1 2py -0.0191 -0.0063 -0.0805 0.1739 -0.0799 0.1012 0.0393 -0.0002 -0.0427 -0.0261 32 O1 2py 0.0120 -0.0152 0.0825 -0.1814 0.0507 -0.0871 -0.0773 -0.0320 0.0021 0.0607 33 O1 2py 0.1067 0.0033 -0.2073 0.1610 0.9428 -0.4631 -0.1429 -0.2900 0.1360 -0.2089 34 O1 3d2- -0.0105 -0.0072 -0.0129 0.0321 -0.0458 0.0427 0.0045 0.0035 0.0086 -0.0054 35 O1 3d1- -0.0036 0.0087 -0.0211 -0.0059 -0.0288 -0.0472 -0.0161 0.0016 -0.0003 -0.0171 36 O23 1s -0.1074 -0.0602 -0.0180 0.0255 0.0070 0.0371 -0.2264 0.0959 -0.1030 0.0252 37 O23 1s 1.7187 0.8308 -0.2720 0.3321 0.1939 -0.0300 -0.0945 0.2658 -0.2217 0.0322 38 O23 2px -0.0112 -0.0036 0.1146 -0.2071 0.0962 -0.1377 -0.0084 0.1155 -0.1390 -0.0569 39 O23 2px -0.0344 0.0662 -0.0214 0.0640 -0.0689 0.0261 0.3742 -0.0906 0.2736 0.0577 40 O23 2px -1.7200 -0.7274 0.2165 -0.1436 -0.7856 0.2252 0.8233 -0.5647 0.5031 -0.4120 41 O23 2py -0.0664 -0.0415 0.0396 -0.0183 -0.0016 -0.0367 0.0713 0.1937 -0.2171 0.0769 42 O23 2py -0.0342 0.0611 0.1214 -0.2382 -0.0167 -0.1244 0.4864 -0.2160 0.3230 -0.1437 43 O23 2py -2.7608 -1.0314 -0.0203 0.0524 0.5523 -0.5489 1.1417 -1.5425 1.4139 -0.1448 44 O23 2pz -0.1098 0.2465 -0.0869 -0.0630 0.0340 0.1612 -0.1398 -0.1525 0.0468 -0.0185 45 O23 2pz -0.3222 0.8159 -0.0720 -0.0297 -0.0557 0.0204 -0.2738 -0.2140 0.2740 -0.0586 46 O23 2pz -0.4227 1.0462 -0.7742 -0.2944 -0.7378 -0.9700 -0.1568 0.3549 0.3187 -0.1414 47 O23 3d2- 0.0053 0.0045 -0.0349 0.0661 -0.0171 0.0464 -0.0897 0.1556 -0.0780 0.0200 48 O23 3d1- 0.0033 -0.0067 0.0251 0.0160 -0.0144 -0.0558 0.0705 0.0812 -0.0495 0.0293 49 O23 3d0 -0.0131 -0.0069 0.0073 -0.0211 0.0467 -0.0378 -0.0131 -0.0865 0.0626 -0.0121 50 O23 3d1+ 0.0056 -0.0137 0.0386 0.0160 0.0244 0.0215 0.0592 0.0428 -0.0415 -0.0178 51 O23 3d2+ -0.0151 -0.0094 0.0056 -0.0016 -0.0417 0.0215 0.0567 -0.0849 0.0566 -0.0050 52 N12 1s 0.0378 0.0859 0.0389 0.1376 0.0655 -0.0188 -0.0034 -0.0257 0.0224 -0.0057 53 N12 2px 0.0499 0.0312 -0.1343 -0.4514 -0.2057 -0.0735 -0.0920 0.2611 0.0952 0.2367 54 N12 2px 0.1622 0.0050 0.1143 0.4831 0.2310 -0.3854 -0.1096 -0.2366 0.0962 -0.1688 55 N12 2py 0.0172 0.0671 -0.1614 -0.5434 -0.3018 0.0500 -0.0283 0.2186 -0.2478 -0.0787 56 N12 2py -0.4690 -0.1350 0.4159 1.1583 0.3834 -0.2336 -0.0368 -0.1492 0.1855 0.0333 57 N12 2pz 0.0867 0.1023 -0.1991 -0.5028 -0.2055 0.1943 0.0230 0.0646 -0.2469 0.0623 58 N12 2pz -0.3729 0.5768 0.4023 0.9766 0.4063 0.0282 0.0498 -0.1733 0.1384 -0.0170 59 N3 2py -0.0338 0.0141 0.0358 0.1168 0.0290 0.0811 0.0583 -0.0933 -0.1029 0.1553 60 N3 2py -0.3769 -0.0498 0.1118 0.1649 -0.0057 0.2211 0.0814 0.1145 -0.0460 -0.0445 61 N45 1s 0.0855 -0.0488 -0.1432 0.0260 0.0462 -0.0215 0.0286 0.0056 0.0178 -0.0027 62 N45 2px 0.0578 0.0238 0.4806 -0.1095 -0.0608 0.1867 -0.2525 0.3643 0.3329 -1.0809 63 N45 2px -0.0274 0.1728 -0.5059 0.0015 0.5473 0.0455 0.1089 -0.4640 -0.3065 0.8552 64 N45 2py 0.0618 -0.0424 0.5649 -0.1058 -0.2009 0.2288 -0.3280 0.0540 0.0515 0.4783 65 N45 2py -0.4955 -0.1321 -1.2426 0.1433 0.4017 -0.0187 0.0752 -0.1341 0.1841 -0.3993 66 N45 2pz -0.1483 0.0246 -0.5405 0.0264 0.2226 -0.0335 0.3372 0.5714 0.4124 -0.1996 67 N45 2pz -0.1004 0.5830 1.1190 -0.1424 -0.1096 0.1258 -0.1459 -0.3975 -0.6291 0.2346 68 N6 2py -0.0141 -0.0320 -0.1325 0.0405 -0.0479 -0.0509 0.0471 -0.3371 -0.6676 -0.4228 69 N6 2py -0.2141 -0.1924 -0.1791 0.0687 -0.2715 -0.0474 -0.0532 0.3738 0.6656 0.2814 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2593 1.2662 1.2883 1.2987 1.3131 1.3209 1.3369 1.4229 1.4626 2.2087 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0010 -0.0004 -0.0071 -0.0026 -0.0006 0.0061 0.0051 0.0384 0.0081 -0.0434 2 FE1 2py 0.0075 -0.0027 -0.0540 -0.0198 -0.0044 0.0465 0.0390 0.2950 0.0614 -0.3442 3 FE1 2py 0.0003 0.0039 0.0543 0.0336 0.0063 -0.0633 -0.0158 -0.2591 -0.0059 0.4257 4 FE1 2py -0.0770 -0.0191 -0.1275 -0.1102 -0.0029 0.3119 -0.1241 0.6626 -1.0909 -0.9875 5 FE1 2py 0.0513 0.0370 0.0573 -0.3193 -0.1232 -0.2379 -0.1871 0.0760 0.1575 -0.2859 6 FE1 3d2- -0.0722 -0.0047 -0.2578 -0.0839 -0.0289 -0.0564 0.0715 0.0100 -0.0336 -0.0238 7 FE1 3d2- 0.1371 0.0107 0.6329 0.2502 0.0843 0.1018 -0.1617 -0.2595 0.1640 0.1116 8 FE1 3d2- 0.2651 -0.0720 -1.0023 0.3187 0.2064 0.3945 0.3847 0.3133 0.3916 0.1746 9 FE1 3d1- -0.2089 -0.0132 -0.2210 -0.2473 -0.0947 0.0953 0.0956 0.0380 0.0386 -0.0539 10 FE1 3d1- 0.4430 0.0344 0.5211 0.6197 0.2263 -0.3408 -0.2004 -0.4349 0.0106 0.2460 11 FE1 3d1- -0.3485 0.0278 0.4161 -0.5812 -0.3332 -0.1590 0.1651 -0.0641 0.6747 0.2810 12 FE1 4f3- -0.0002 0.0092 0.0003 -0.0008 0.0014 0.0006 0.0007 -0.0002 0.0004 -0.0004 13 FE1 4f2- 0.0006 -0.0004 0.0040 0.0004 0.0000 0.0047 -0.0014 -0.0125 0.0079 0.0101 14 FE1 4f1- 0.0008 0.0002 0.0005 0.0008 0.0004 -0.0041 -0.0028 -0.0122 -0.0044 0.0105 15 FE2 2py -0.0001 0.0001 -0.0084 0.0006 0.0007 0.0060 0.0089 0.0440 0.0101 0.1212 16 FE2 2py -0.0005 0.0006 -0.0649 0.0044 0.0053 0.0464 0.0693 0.3433 0.0792 0.9770 17 FE2 2py 0.0089 0.0012 0.0548 -0.0142 -0.0098 -0.0641 -0.0700 -0.3283 -0.1363 -1.2308 18 FE2 2py 0.0059 -0.0204 0.0972 0.1201 0.0520 0.2084 0.1001 0.3033 1.2995 1.2890 19 FE2 2py -0.3203 0.0070 -0.2531 0.0558 0.0207 -0.1370 0.1245 0.1799 -0.0814 0.3952 20 FE2 3d2- -0.0269 0.0030 -0.0219 -0.0415 -0.0281 -0.0476 0.0524 0.0092 0.0412 0.0550 21 FE2 3d2- 0.1005 -0.0066 0.0839 0.1027 0.0746 0.1021 -0.1994 -0.1818 -0.2610 -0.1378 22 FE2 3d2- -0.1144 -0.0245 0.1327 -0.6034 -0.3216 0.3382 0.3333 0.4289 -0.1754 -0.5008 23 FE2 3d1- -0.0193 0.0043 0.0430 -0.0026 -0.0055 -0.0663 -0.0256 -0.0457 -0.0160 -0.0120 24 FE2 3d1- 0.0199 -0.0156 -0.1412 0.0425 0.0338 0.2630 0.1265 0.3605 0.2709 0.0399 25 FE2 3d1- -0.1656 -0.0038 0.4533 -0.2400 -0.1556 0.0981 0.0727 -0.1052 0.6703 0.3823 26 FE2 4f3- -0.0007 0.0088 0.0001 0.0003 -0.0007 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0009 0.0004 -0.0019 0.0007 -0.0002 -0.0060 0.0031 0.0099 0.0153 0.0121 28 FE2 4f1- -0.0034 0.0001 -0.0002 -0.0011 -0.0007 -0.0045 -0.0010 -0.0143 -0.0041 -0.0027 29 H23 1s -0.1886 0.0041 -0.7323 -0.5713 -0.2367 0.0495 0.4248 0.4032 0.1198 -0.1697 30 H23 1s 0.1884 -0.0469 1.3375 1.1774 0.5806 0.5782 -0.9210 1.2679 0.1898 -0.4038 31 O1 2py 0.0127 -0.6306 0.0510 -0.0829 0.1110 0.7203 -0.0250 -0.1559 0.0037 -0.0019 32 O1 2py -0.0088 0.8594 -0.0260 0.0961 -0.1576 -1.1576 0.0388 0.1531 -0.0304 0.0055 33 O1 2py -0.0498 -0.5733 0.3489 0.2733 0.0301 0.2261 -0.4082 -0.5459 -0.1143 0.0099 34 O1 3d2- 0.0131 0.0151 0.0043 0.0253 -0.0043 -0.0733 -0.0040 -0.0039 -0.0102 -0.1648 35 O1 3d1- -0.0030 0.0024 0.0124 -0.0142 0.0063 0.0064 0.0000 0.0011 -0.0226 -0.3790 36 O23 1s 0.0397 0.0219 0.0743 0.0348 0.0001 -0.1990 -0.0326 -0.1205 -0.0007 0.3364 37 O23 1s -0.2196 0.0144 -0.2579 -0.2308 -0.0783 -0.0972 -0.0175 -0.3423 -0.0472 0.7475 38 O23 2px -0.1024 -0.9431 -0.1099 -0.2018 0.0291 -0.8582 0.0759 -0.4706 -0.1246 0.1216 39 O23 2px -0.0325 1.2218 -0.1869 0.0674 -0.0545 1.5481 0.0248 1.1966 0.3112 -0.3190 40 O23 2px 0.1865 -0.9971 0.0547 0.2524 -0.1513 0.0480 0.0738 0.6449 0.1290 -0.1904 41 O23 2py -0.1750 0.5436 -0.2403 -0.2487 -0.1897 0.2454 0.0218 -1.1692 -0.2099 0.2053 42 O23 2py -0.0372 -0.7509 -0.1808 -0.0103 0.1300 -0.0098 0.1862 2.4391 0.4855 -0.5353 43 O23 2py 0.1299 0.4816 0.7814 0.7141 0.5029 0.7059 -0.5417 -0.0455 -0.0451 -0.3400 44 O23 2pz -0.1708 -0.0033 -0.0553 0.1439 0.0398 -0.0513 0.2382 -0.3012 1.3634 0.0264 45 O23 2pz 0.0853 -0.0048 -0.2462 -0.5688 -0.1766 0.1116 -0.4046 0.5667 -2.6633 -0.5135 46 O23 2pz -0.6372 0.0354 0.9500 -0.1273 -0.2414 -0.0955 0.4951 -0.2668 0.7579 -1.1725 47 O23 3d2- 0.0022 -0.0081 -0.0706 -0.0374 -0.0050 -0.0093 0.0457 0.1082 0.0181 -0.0223 48 O23 3d1- 0.0422 0.0000 0.0778 0.0583 0.0078 -0.0018 -0.0116 -0.0325 0.1698 -0.5174 49 O23 3d0 0.0249 -0.0031 0.0934 0.0695 0.0328 0.0308 -0.0611 -0.0916 -0.0237 0.2345 50 O23 3d1+ 0.0332 0.0041 0.0342 0.0339 0.0342 -0.0101 0.0006 -0.0203 0.1219 0.0723 51 O23 3d2+ 0.0125 -0.0123 0.0500 0.0367 0.0273 -0.0830 -0.0257 -0.0662 -0.0228 -0.1413 52 N12 1s -0.0113 0.0006 -0.0064 0.0155 0.0042 -0.0186 0.0091 -0.0196 -0.0137 0.0022 53 N12 2px 0.1496 -0.1994 -0.4391 0.9211 -0.5612 0.1416 -0.1222 -0.0409 -0.0577 -0.0197 54 N12 2px -0.1407 0.2253 0.6737 -0.6965 0.4005 -0.3093 -0.0030 -0.0319 -0.1942 0.0051 55 N12 2py 0.1595 0.1050 -0.0426 -0.2932 0.6298 0.0144 -0.7611 0.0568 0.1633 0.0106 56 N12 2py -0.0347 -0.1019 0.2473 0.5403 -0.3969 -0.1051 0.7003 -0.2315 -0.2434 -0.0003 57 N12 2pz 0.0585 0.0201 0.8130 -0.1999 -0.3093 0.0641 0.7061 0.0455 -0.0754 -0.0006 58 N12 2pz 0.1131 -0.0367 -0.6478 0.4856 0.4129 0.1580 -0.6454 -0.0450 -0.2703 -0.0699 59 N3 2py -0.0869 -0.0706 0.2041 -0.2910 -0.6682 -0.0451 -0.5499 0.0796 0.1518 0.0218 60 N3 2py 0.1234 0.0614 -0.3418 0.3723 0.5787 0.1646 0.5618 -0.1029 0.0292 -0.0043 61 N45 1s 0.0134 0.0014 0.0115 0.0019 0.0005 -0.0164 -0.0093 -0.0203 0.0039 -0.0014 62 N45 2px 0.0732 0.0217 0.0897 -0.0203 -0.2707 0.0917 -0.0657 -0.0195 0.0281 0.0440 63 N45 2px 0.0423 0.0546 -0.0822 0.2295 0.3549 -0.2673 -0.0335 -0.1380 0.1200 0.1377 64 N45 2py -0.8673 -0.0189 0.1788 0.1700 0.2325 0.0716 -0.0659 0.0983 -0.0901 0.0589 65 N45 2py 0.9062 -0.0167 -0.0815 -0.1681 -0.2212 -0.1465 -0.0344 -0.2751 0.0630 -0.0736 66 N45 2pz -0.7644 0.0075 0.3186 0.1657 0.0673 -0.0462 -0.1585 -0.0222 -0.0367 -0.0590 67 N45 2pz 0.5751 0.0055 -0.5353 -0.0859 -0.0218 -0.1187 0.1694 0.1289 -0.2817 -0.0579 68 N6 2py -0.3506 0.0186 -0.0499 0.2799 -0.0267 -0.0047 -0.0312 0.0689 -0.0634 -0.0058 69 N6 2py 0.3022 0.0102 0.0826 -0.4473 -0.0629 0.1287 0.0675 -0.0241 -0.0794 -0.1622 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2393 2.2469 2.2783 2.3186 2.4423 2.5646 2.6806 2.7274 3.0788 4.9559 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0004 -0.0068 0.0011 0.0824 0.0369 -0.0923 0.0339 -0.0750 -0.0251 0.0011 2 FE1 2py 0.0029 -0.0536 0.0091 0.6570 0.2953 -0.7441 0.2756 -0.6098 -0.2083 0.0103 3 FE1 2py -0.0005 0.0596 -0.0099 -0.8042 -0.3910 0.9782 -0.3195 0.7178 0.1802 -0.0150 4 FE1 2py -0.1188 0.1436 -0.0335 0.6240 0.9130 -1.1547 0.1664 0.2117 0.7885 -0.0039 5 FE1 2py -0.0306 0.0354 -0.0062 0.1939 0.1955 -0.2894 0.1085 0.0372 0.1039 0.0070 6 FE1 3d2- -0.0099 0.0105 0.0040 0.0988 -0.0053 0.0173 -0.0353 0.0779 0.0340 -0.0002 7 FE1 3d2- 0.0453 -0.0612 -0.0068 -0.2575 -0.0377 -0.0313 0.1011 -0.3592 -0.2364 0.0045 8 FE1 3d2- 0.0755 -0.1162 -0.0083 -0.3798 -0.0197 0.2864 -0.0352 0.1685 -0.2578 0.0014 9 FE1 3d1- 0.0186 -0.0353 -0.0032 -0.0131 0.0418 -0.0593 -0.0562 0.0762 0.1184 0.0014 10 FE1 3d1- -0.0183 0.0425 0.0135 0.0174 -0.1863 0.1435 0.1431 -0.4313 -0.5636 0.0065 11 FE1 3d1- 0.1196 -0.2079 0.0225 -0.0483 -0.4082 0.5722 -0.2118 -0.0400 -0.2515 -0.0074 12 FE1 4f3- -0.0050 -0.0028 0.0056 -0.0003 0.0002 0.0001 -0.0002 -0.0001 -0.0004 -0.0045 13 FE1 4f2- 0.0057 -0.0093 0.0000 -0.0151 -0.0064 0.0061 0.0076 -0.0315 -0.0572 0.0093 14 FE1 4f1- 0.0027 -0.0046 0.0007 0.0022 -0.0084 0.0026 0.0012 -0.0159 -0.0378 0.0110 15 FE2 2py 0.0103 -0.0136 0.0069 0.0249 -0.0770 -0.0438 -0.0265 -0.0058 -0.0106 0.0001 16 FE2 2py 0.0832 -0.1098 0.0556 0.2021 -0.6279 -0.3601 -0.2196 -0.0470 -0.0901 0.0011 17 FE2 2py -0.1017 0.1315 -0.0707 -0.2452 0.8308 0.4324 0.2080 0.0878 0.0512 -0.0015 18 FE2 2py 0.0436 0.0024 0.0635 -0.1804 -1.1181 0.3097 0.5850 -0.0090 0.5853 -0.0115 19 FE2 2py 0.0068 0.0127 0.0167 -0.0630 -0.2739 0.0274 0.1413 0.0691 0.1030 0.0017 20 FE2 3d2- -0.0052 0.0092 0.0017 0.0232 0.0510 0.0537 0.0676 -0.0108 0.0196 0.0007 21 FE2 3d2- 0.0276 -0.0512 -0.0033 -0.0327 -0.1316 -0.2267 -0.3109 0.0034 -0.1513 -0.0015 22 FE2 3d2- 0.0445 -0.1050 -0.0208 -0.0847 0.0968 0.1270 -0.0416 0.1183 -0.2234 -0.0112 23 FE2 3d1- -0.0167 0.0266 -0.0004 0.0372 0.0361 -0.0619 -0.1037 0.0422 -0.0887 0.0015 24 FE2 3d1- 0.0249 -0.0311 -0.0012 -0.1579 -0.0774 0.3150 0.4747 -0.0543 0.4225 -0.0093 25 FE2 3d1- -0.0423 0.1099 0.0230 -0.1059 -0.6607 0.0174 0.1947 0.0718 0.1952 -0.0102 26 FE2 4f3- -0.0048 -0.0026 -0.0042 0.0003 -0.0003 -0.0004 0.0001 0.0000 0.0002 0.5614 27 FE2 4f2- -0.0050 0.0097 0.0002 -0.0008 0.0024 0.0191 0.0382 -0.0015 0.0518 -0.4351 28 FE2 4f1- 0.0025 -0.0053 0.0002 0.0083 0.0049 -0.0156 -0.0220 -0.0050 -0.0387 -0.7038 29 H23 1s -0.0024 0.0100 -0.0144 -0.2074 0.0559 0.0416 0.6990 1.0013 -0.6877 -0.0091 30 H23 1s 0.1863 -0.3522 -0.0335 -0.4669 0.2116 0.7110 -0.5785 -0.1946 -0.1823 -0.0488 31 O1 2py 0.0067 0.0131 -0.0018 -0.0415 -0.0319 -0.0622 0.0387 0.0027 0.0819 -0.0028 32 O1 2py 0.0173 -0.0440 0.0064 0.1077 0.0853 0.2011 -0.1431 -0.0289 -0.2850 0.0071 33 O1 2py -0.1497 0.0302 0.0070 0.0054 0.0427 0.1179 -0.1832 -0.1621 -0.0337 0.0041 34 O1 3d2- 0.7624 -0.1702 -0.0470 -0.3652 -0.1817 -0.3466 0.1736 0.0058 0.2694 -0.0024 35 O1 3d1- 0.0156 0.0213 0.5928 0.2499 -0.6386 0.2232 0.0694 -0.0318 -0.0090 -0.0023 36 O23 1s -0.6159 1.1457 0.0191 0.4723 -0.1399 -0.6441 1.0167 0.4063 2.4761 -0.0024 37 O23 1s -0.9115 1.7023 0.0542 1.0555 -0.3943 -1.6639 1.8274 0.5146 4.4008 0.0064 38 O23 2px 0.0413 -0.0440 0.0117 0.1700 -0.0335 -0.1029 -0.1088 -0.1718 -0.1452 0.0266 39 O23 2px -0.0395 0.0864 -0.0264 -0.4123 0.0848 0.1620 0.5041 0.6889 0.5412 -0.0643 40 O23 2px -0.0601 -0.3179 -0.0016 -0.2590 0.0701 0.3348 -0.2147 0.0093 -0.2623 -0.0008 41 O23 2py 0.0332 -0.0804 0.0189 0.2100 -0.1194 -0.3044 -0.1120 -0.2931 -0.0896 0.0079 42 O23 2py -0.0369 0.0660 -0.0465 -0.5008 0.3092 0.6842 0.5912 1.1380 0.3717 -0.0340 43 O23 2py 0.2130 -0.1621 -0.0395 -0.4075 0.2338 0.8162 -0.7517 -0.3120 -0.5332 -0.0372 44 O23 2pz 0.0085 -0.0123 0.0020 -0.0352 -0.0473 0.1285 0.2035 -0.1700 -0.0397 0.0136 45 O23 2pz -0.0457 0.0424 -0.0218 0.2726 0.4486 -0.6175 -0.7048 0.5871 0.1809 -0.0253 46 O23 2pz -0.0442 0.0038 -0.0310 0.4489 0.5412 -0.3722 -0.0260 -0.1076 -0.0333 -0.0003 47 O23 3d2- -0.1852 -0.8800 0.0427 0.0713 0.1167 0.2941 -0.4415 -0.5472 0.9226 -0.0045 48 O23 3d1- -0.0420 -0.0361 -0.5691 0.4357 -0.2928 -0.3706 -0.8199 0.6906 0.1189 -0.0058 49 O23 3d0 0.3156 -0.6195 0.0429 0.6972 0.2847 0.2714 0.6079 0.7527 -0.0610 0.0030 50 O23 3d1+ 0.0502 0.0317 0.9796 -0.1246 0.6172 -0.4797 -0.5560 0.4345 0.0787 0.0058 51 O23 3d2+ -0.7713 -0.6403 0.0383 -0.5240 -0.2915 -0.5813 0.4604 0.3214 -0.2182 -0.0071 52 N12 1s 0.0006 -0.0011 0.0000 -0.0010 0.0004 -0.0013 0.0016 -0.0050 -0.0116 -0.0090 53 N12 2px -0.0116 -0.0059 0.0322 0.0115 0.0302 -0.0408 0.0184 -0.0364 -0.0295 -0.0004 54 N12 2px 0.0179 0.0376 -0.0528 0.1648 -0.0555 -0.0495 0.0145 -0.0544 0.0881 -0.0024 55 N12 2py 0.0162 -0.0161 -0.0179 0.0328 0.0239 -0.0555 0.0390 -0.0701 -0.0439 -0.0009 56 N12 2py -0.0342 0.0227 0.0319 -0.0908 -0.0399 0.0760 0.0057 -0.0683 -0.1146 0.0022 57 N12 2pz 0.0146 -0.0291 0.0011 0.0399 0.0340 -0.0453 0.0281 -0.0532 -0.0398 -0.0020 58 N12 2pz -0.0646 0.1215 -0.0114 -0.0718 0.1228 -0.2192 0.0803 0.0071 0.1383 0.0051 59 N3 2py -0.0009 -0.0125 0.0209 0.0032 -0.0140 0.0077 0.0037 -0.0034 0.0038 -0.0003 60 N3 2py 0.0246 0.0082 -0.0443 -0.1810 0.0285 0.0809 -0.0106 0.0126 -0.1345 0.0024 61 N45 1s 0.0011 -0.0021 0.0002 0.0019 -0.0017 -0.0028 -0.0041 0.0005 -0.0102 -0.0055 62 N45 2px -0.0077 -0.0151 -0.0233 0.0025 -0.0547 -0.0175 -0.0249 0.0042 -0.0228 0.0050 63 N45 2px 0.0259 0.0426 0.0543 0.0804 0.0540 -0.0724 0.0058 -0.0456 0.0720 -0.0102 64 N45 2py 0.0213 -0.0187 0.0202 0.0331 -0.0606 -0.0536 -0.0429 0.0059 -0.0268 -0.0014 65 N45 2py -0.0378 0.0156 -0.0337 -0.0474 0.0279 -0.0163 -0.1149 0.0177 -0.1014 0.0058 66 N45 2pz -0.0190 0.0333 -0.0048 -0.0319 0.0494 0.0332 0.0377 -0.0066 0.0320 0.0030 67 N45 2pz 0.0405 -0.0845 -0.0041 0.0680 0.2574 0.0197 -0.0765 -0.0081 -0.1161 -0.0013 68 N6 2py -0.0054 -0.0092 -0.0149 0.0148 0.0151 -0.0110 0.0003 -0.0006 0.0064 0.0001 69 N6 2py 0.0222 0.0064 0.0189 -0.0932 -0.0280 0.0533 -0.0633 0.0479 -0.1136 -0.0055 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9618 5.0156 5.2175 5.2297 5.2913 5.5772 5.6631 40.1112 40.4650 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 0.0000 0.0016 0.0010 0.0031 0.0487 1.2426 2 FE1 2py 0.0074 0.0292 -0.0001 0.0003 0.0156 0.0092 0.0302 0.0290 0.7954 3 FE1 2py -0.0109 -0.0440 0.0001 -0.0073 -0.0086 -0.0215 -0.0434 -0.0089 -0.4207 4 FE1 2py -0.0001 0.0463 0.0007 -0.0068 -0.2870 0.3118 0.0453 -0.1236 0.2372 5 FE1 2py 0.0099 -0.0078 -0.0038 0.0009 -0.0106 0.1618 -0.1562 -0.0354 0.0615 6 FE1 3d2- -0.0003 -0.0015 0.0000 0.0017 -0.0143 0.0054 0.0064 -0.0004 -0.0012 7 FE1 3d2- 0.0034 0.0204 -0.0008 -0.0029 0.0833 -0.0267 -0.0597 0.0071 0.0100 8 FE1 3d2- -0.0036 -0.0325 0.0046 -0.0141 0.0288 0.0753 0.3474 0.0227 -0.0602 9 FE1 3d1- 0.0011 -0.0029 0.0000 -0.0028 -0.0242 0.0045 0.0098 -0.0033 -0.0013 10 FE1 3d1- 0.0037 0.0369 -0.0003 0.0127 0.1355 -0.0226 -0.0879 0.0248 0.0142 11 FE1 3d1- -0.0027 -0.0298 -0.0020 0.0078 0.1038 -0.3079 0.4298 0.0549 -0.0900 12 FE1 4f3- 0.0069 0.0003 1.0000 0.0051 0.0025 0.0007 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0062 0.0706 -0.0006 0.4939 -0.8649 0.0217 -0.0280 -0.0014 -0.0004 14 FE1 4f1- 0.0073 0.0752 0.0056 -0.8688 -0.4879 0.0276 -0.0019 -0.0017 -0.0003 15 FE2 2py 0.0002 0.0004 0.0000 0.0011 0.0027 0.0021 0.0022 1.2426 -0.0498 16 FE2 2py 0.0015 0.0043 0.0002 0.0109 0.0258 0.0210 0.0212 0.7955 -0.0340 17 FE2 2py -0.0015 0.0087 -0.0005 -0.0153 -0.0372 -0.0266 -0.0378 -0.4201 0.0243 18 FE2 2py -0.0074 -0.2715 0.0026 -0.0209 0.0013 -0.1100 0.2751 0.2345 -0.1355 19 FE2 2py -0.0029 -0.0099 0.0039 0.0105 -0.0123 -0.2121 0.0704 0.0601 -0.0401 20 FE2 3d2- 0.0006 -0.0118 -0.0001 -0.0012 -0.0037 0.0035 0.0073 -0.0009 -0.0003 21 FE2 3d2- -0.0018 0.0681 0.0002 0.0097 0.0308 -0.0422 -0.0485 0.0080 0.0058 22 FE2 3d2- -0.0027 0.0284 -0.0039 0.0011 -0.0177 0.2605 0.2308 -0.0564 0.0218 23 FE2 3d1- 0.0010 0.0217 -0.0001 -0.0001 0.0071 -0.0068 -0.0074 0.0011 0.0032 24 FE2 3d1- -0.0063 -0.1158 0.0008 -0.0140 -0.0547 0.0699 0.0539 -0.0124 -0.0233 25 FE2 3d1- -0.0041 -0.1089 -0.0018 -0.0048 0.0097 -0.5310 0.0816 0.0905 -0.0626 26 FE2 4f3- -0.8276 -0.0029 0.0084 0.0001 -0.0001 0.0027 0.0008 0.0000 0.0000 27 FE2 4f2- -0.2981 0.8443 -0.0005 0.0231 0.0742 0.0241 0.0007 0.0002 0.0013 28 FE2 4f1- -0.4756 -0.5221 0.0006 -0.0212 -0.0650 -0.0090 0.0111 -0.0003 -0.0018 29 H23 1s -0.0057 -0.0140 0.0004 -0.0095 -0.0106 0.0444 0.0710 -0.0255 -0.0248 30 H23 1s -0.0355 -0.0689 -0.0007 -0.0676 -0.0939 0.0214 0.0274 -0.0571 -0.0531 31 O1 2py -0.0133 0.0002 0.0105 -0.0096 0.0010 0.0069 0.0137 0.0004 -0.0001 32 O1 2py 0.0269 0.0196 -0.0211 0.0226 0.0226 -0.0189 -0.0375 -0.0050 -0.0040 33 O1 2py -0.0134 0.0374 0.0139 -0.0023 0.0428 -0.0922 -0.1588 -0.0233 -0.0183 34 O1 3d2- -0.0058 -0.0125 0.0047 -0.0068 -0.0146 0.0018 0.0027 0.0027 0.0024 35 O1 3d1- -0.0054 -0.0044 -0.0041 0.0046 0.0026 0.0043 -0.0042 0.0042 -0.0041 36 O23 1s 0.0004 -0.2668 0.0021 -0.0147 -0.3265 -0.0666 -0.1188 -0.0008 -0.0038 37 O23 1s 0.0090 -0.4722 0.0041 -0.0140 -0.6002 -0.2144 -0.3797 0.0708 0.0677 38 O23 2px -0.0023 0.0389 0.0175 0.0225 0.0450 -0.0173 -0.0288 0.0147 0.0149 39 O23 2px -0.0038 -0.1601 -0.0337 -0.0642 -0.1974 0.0751 0.1216 -0.0440 -0.0451 40 O23 2px -0.0278 -0.0193 0.0243 -0.0197 -0.0171 0.1840 0.3152 -0.0195 -0.0215 41 O23 2py 0.0168 0.0683 -0.0107 0.0195 0.0800 -0.0164 -0.0226 0.0261 0.0257 42 O23 2py -0.0448 -0.2395 0.0219 -0.0655 -0.2966 0.0924 0.1359 -0.0863 -0.0861 43 O23 2py -0.0135 0.0461 -0.0151 -0.0378 0.0551 0.1366 0.2271 -0.0806 -0.0738 44 O23 2pz 0.0097 -0.0515 -0.0004 -0.0216 0.0404 -0.0196 0.0102 -0.0008 0.0024 45 O23 2pz -0.0190 0.2006 0.0013 0.0495 -0.1778 0.1120 -0.0548 -0.0500 0.0434 46 O23 2pz 0.0149 0.0112 -0.0127 -0.0123 0.0008 0.1181 -0.0484 -0.1552 0.1615 47 O23 3d2- 0.0015 -0.0422 -0.0043 -0.0069 -0.0572 0.0096 0.0144 -0.0049 -0.0065 48 O23 3d1- 0.0003 0.0648 0.0038 0.0087 -0.0631 0.0040 -0.0003 0.0039 -0.0084 49 O23 3d0 0.0023 -0.0268 0.0002 0.0059 -0.0263 0.0153 0.0243 -0.0040 -0.0047 50 O23 3d1+ -0.0031 0.0426 -0.0067 -0.0005 -0.0394 -0.0026 0.0047 -0.0026 -0.0002 51 O23 3d2+ 0.0029 0.0098 -0.0078 -0.0040 0.0162 -0.0036 -0.0051 0.0059 0.0065 52 N12 1s -0.0064 -0.0157 -0.0066 -0.0130 0.0445 0.3441 -1.4622 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0021 0.0077 0.0219 -0.0717 -0.0008 0.0057 54 N12 2px 0.0004 0.0119 -0.0175 0.0011 -0.0225 -0.0558 -0.0035 0.0034 0.0173 55 N12 2py -0.0007 -0.0008 -0.0031 0.0003 0.0170 0.0277 -0.1108 0.0013 0.0092 56 N12 2py 0.0009 0.0220 0.0096 -0.0011 0.0006 0.0165 -0.0397 -0.0081 -0.0045 57 N12 2pz -0.0010 0.0015 -0.0007 -0.0040 0.0116 0.0326 -0.0877 0.0009 0.0078 58 N12 2pz 0.0006 0.0142 0.0039 0.0058 -0.0581 0.0410 -0.0634 -0.0191 0.0280 59 N3 2py 0.0000 -0.0018 0.0028 -0.0018 0.0021 -0.0052 0.0068 0.0013 -0.0003 60 N3 2py 0.0010 0.0011 -0.0090 -0.0010 0.0189 0.0569 -0.0170 -0.0070 -0.0172 61 N45 1s -0.0090 0.0363 -0.0003 -0.0206 -0.0306 -1.4594 -0.3533 -0.0060 -0.0038 62 N45 2px -0.0029 0.0062 -0.0001 -0.0006 0.0017 -0.0746 -0.0127 0.0055 -0.0012 63 N45 2px 0.0130 -0.0198 -0.0001 -0.0022 0.0060 0.0269 -0.0555 0.0168 0.0035 64 N45 2py 0.0026 0.0162 0.0000 -0.0011 0.0003 -0.1098 -0.0247 0.0093 0.0005 65 N45 2py -0.0081 -0.0099 0.0007 0.0015 0.0196 -0.0536 -0.0068 -0.0066 -0.0068 66 N45 2pz 0.0025 -0.0100 -0.0003 0.0020 -0.0015 0.0938 0.0113 -0.0076 -0.0003 67 N45 2pz -0.0053 0.0586 0.0021 0.0016 -0.0063 0.0767 -0.0104 -0.0281 0.0211 68 N6 2py -0.0036 0.0025 0.0000 0.0000 -0.0013 0.0087 -0.0015 -0.0001 0.0013 69 N6 2py 0.0093 0.0132 -0.0017 0.0028 0.0047 -0.0472 0.0451 -0.0179 -0.0064 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1127 2.3301 0.4609 0.9267 1.8381 3.6704 0.0627 0.0314 0.0629 0.0314 2px 2.0924 2.1998 0.0000 0.0000 1.5425 3.6392 0.6080 0.3510 0.5716 1.1759 2pz 2.2664 2.4465 0.0000 0.0000 1.6525 3.2894 1.2657 1.5779 1.1652 0.5905 3d0 1.9623 1.0448 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1128 1.2534 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0408 1.1126 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0940 2.1837 0.0000 0.0000 1.9168 3.2586 1.8362 -0.0150 1.7489 -0.0178 3d2- 1.0296 1.1048 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1227 1.2273 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8341 14.9036 0.4609 0.9267 6.9570 13.8714 3.7725 1.9453 3.5486 1.7800 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17335300 0.00000000 -3.19004981 Total nuclear -0.00113384 0.00000000 1.19052737 Total 0.17221917 0.00000000 -1.99952243 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.42274381 0.00000000 1.02620501 -214.53402492 0.00000000 -454.00041269 Total nuclear 184.04612900 0.00000000 -0.00004574 184.03777158 0.00000000 456.84632035 Total -30.37661481 0.00000000 1.02615926 -30.49625334 0.00000000 2.84590766 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.84447500 0.00000000 1.53930751 119.67755333 0.00000000 -239.52202833 Total nuclear -136.39591697 0.00000000 -0.00006862 -136.40845309 0.00000000 272.80437006 Total -16.55144197 0.00000000 1.53923889 -16.73089976 0.00000000 33.28234173 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33261663 0.00025506 0.00107215 0.00129967 0.00155570 0.11907994 0.00154071 0.00143201 0.39633882 0.01507632 -0.00425954 0.00031696 0.01481615 -0.01548316 0.46707726 -0.02276057 -0.02219815 0.00400759 -0.00437932 0.00012526 0.46445992 symmetry species 2 -0.27145272 0.05757817 0.38034853 -0.04444660 -0.23645480 -0.24370695 0.20085493 -0.04518795 -0.07563878 0.40066220 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 -0.0017 -0.0032 -0.0017 -0.0035 0.0000 0.0000 0.0001 0.0000 2px 0.0003 0.0003 0.0000 0.0000 -0.0026 0.0046 -0.0012 0.0007 -0.0001 -0.0008 2pz -0.0005 -0.0008 0.0000 0.0000 0.0085 0.0228 -0.0011 -0.0008 0.0025 -0.0020 3d0 0.0009 0.4209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.2171 -0.1862 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.3553 0.3535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0001 0.0000 0.0000 -0.0011 -0.0021 0.0007 0.0002 0.0049 0.0002 3d2- -0.1852 0.3025 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 3d1- -0.1153 0.2477 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.1610 1.1378 -0.0017 -0.0032 0.0030 0.0219 -0.0017 0.0002 0.0074 -0.0027 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1130 2.3299 0.4566 0.9240 1.8336 3.6679 0.0627 0.0314 0.0624 0.0305 2px 2.0914 2.2000 0.0000 0.0000 1.5302 3.6423 0.6076 0.3510 0.5653 1.1405 2pz 2.2656 2.4454 0.0000 0.0000 1.6135 3.2728 1.2657 1.5779 1.1554 0.5746 3d0 1.9640 1.6649 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.7964 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0427 1.1078 0.0000 0.0000 0.0043 0.0025 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0940 2.1837 0.0000 0.0000 1.9175 3.2518 1.8362 -0.0150 1.7366 -0.0178 3d2- 1.0297 1.1395 0.0000 0.0000 0.0002 0.0065 0.0000 0.0000 0.0000 0.0000 3d1- 1.1228 1.1989 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8375 15.0670 0.4566 0.9240 6.9017 13.8485 3.7721 1.9453 3.5196 1.7277 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18109301 0.00000000 -3.23029600 Total nuclear -0.00113384 0.00000000 1.19052737 Total 0.17995917 0.00000000 -2.03976863 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.94274477 0.00000000 1.77243653 -213.95915004 0.00000000 -452.94376931 Total nuclear 184.04612900 0.00000000 -0.00004574 184.03777158 0.00000000 456.84632035 Total -28.89661577 0.00000000 1.77239079 -29.92137845 0.00000000 3.90255104 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.50871490 0.00000000 2.65865480 118.98410700 0.00000000 -239.49282191 Total nuclear -136.39591697 0.00000000 -0.00006862 -136.40845309 0.00000000 272.80437006 Total -15.88720207 0.00000000 2.65858618 -17.42434609 0.00000000 33.31154815 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50011057 -0.00119936 0.00074798 -0.00116508 0.00088564 0.03083170 -0.00116863 0.00061875 -0.41135046 0.13847583 0.00229532 -0.00018523 -0.00672352 0.00906325 -0.03094323 0.01040769 0.03241529 -0.00767566 -0.00161336 -0.00243964 -0.03573339 symmetry species 2 0.43806872 -0.05784096 -0.21575703 0.04478509 0.23691265 0.41006929 -0.20120259 0.04452570 0.07599304 -0.23587045 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0016 0.0015 0.0015 0.0013 0.0001 0.0001 -0.0001 0.0001 2px 0.0003 0.0004 0.0000 0.0000 0.0024 -0.0013 0.0023 -0.0007 -0.0007 0.0034 2pz 0.0002 0.0002 0.0000 0.0000 0.0082 -0.0011 0.0039 0.0068 -0.0026 0.0016 3d0 0.0025 -0.1076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4802 -0.0937 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4916 -0.2047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0002 0.0003 0.0000 0.0000 -0.0013 -0.0003 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4825 -0.2656 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4629 -0.2785 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9200 -0.9491 0.0016 0.0015 0.0110 -0.0011 0.0127 0.0060 -0.0078 0.0052 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.26 0.00 - Input processing : 0.73 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.52 0.00 2) Wave function optimization : 10936.86 0.97 - transformation section : 8079.94 0.72 . AO=>MO integral transformation : 3169.79 0.28 . Fock-matrix generation : 3057.53 0.27 - CI optimization : 2732.32 0.24 . construct Hdiag : 2.38 0.00 . construct Hsel : 41.30 0.00 . Davidson diagonalization : 2529.02 0.22 .. sigma vector generation : 1965.53 0.17 .. HCSCE : 1.29 0.00 .. page_in/page_out : 259.83 0.02 . density matrix generation : 157.28 0.01 - orbital optimization : 124.04 0.01 3) Output section : 329.29 0.03 - Create/update the file RELAX : 320.58 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 8.70 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 11267.41 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 23.00 9048.70 26.00 10228.97 15 JOBIPH 1336.76 128.00 12053.08 384.00 12909.87 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 863.72 361.00 8427.09 100.00 2334.38 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 98333.0025173008.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 98891.0025205621.41 531.00 25767.94 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Jan 9 03:37:57 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Thu Jan 9 03:37:58 CET 2003 Input File: yannick.temp_interpret.27804 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Thu Jan 9 2003 at 03:37:58 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Thu Jan 9 02:56:05 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.05669 4 H23 -2.45003 -4.24357 0.05669 5 O1 2.97462 0.00000 0.05669 6 O23 -1.48740 -2.57607 0.05669 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.05669 12 O23 -1.48740 2.57607 0.05669 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.666551 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8599 -4.5309 -3.2901 -3.2854 -2.9720 -2.9715 -1.5538 -1.5301 -0.9766 -0.8958 1 FE1 1s 0.0004 0.4306 -0.0006 0.0000 0.0006 -0.0009 0.0193 -0.0007 -0.0311 -0.0298 2 FE1 1s 0.0008 0.7578 -0.0005 0.0000 0.0015 -0.0026 0.0406 -0.0015 -0.0656 -0.0655 3 FE1 1s 0.0005 0.5167 -0.0027 0.0001 -0.0008 0.0021 0.0287 -0.0007 -0.0543 -0.0434 4 FE1 1s 0.0019 0.0259 0.0084 -0.0020 0.0028 -0.0061 -0.0655 0.0001 0.0634 -0.0051 5 FE1 1s -0.0077 -0.0158 0.0350 0.0022 -0.0021 0.0038 0.0154 0.0158 -0.0808 0.0828 6 FE1 1s -0.0001 -0.0001 0.0041 0.0000 0.0004 -0.0015 0.0040 0.0007 0.0069 -0.0617 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.0982 -0.0514 -0.0001 -0.0048 0.0000 -0.0024 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6494 -0.3402 -0.0010 -0.0335 -0.0003 -0.0173 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3519 -0.1836 -0.0003 -0.0120 -0.0007 -0.0090 10 FE1 2px -0.0025 0.0002 -0.0005 -0.0038 -0.0055 -0.0030 0.0007 0.0219 0.0005 0.0142 11 FE1 2px 0.0007 0.0002 0.0002 -0.0006 0.0000 -0.0002 0.0012 -0.0074 -0.0010 0.0054 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0509 -0.0974 -0.0052 0.0002 0.0074 0.0026 13 FE1 2pz -0.0001 -0.0012 -0.0047 0.0001 0.3371 -0.6450 -0.0364 0.0011 0.0522 0.0187 14 FE1 2pz -0.0001 0.0000 -0.0027 0.0000 0.1866 -0.3556 -0.0151 0.0006 0.0227 -0.0030 15 FE1 2pz -0.0001 -0.0051 -0.0131 0.0012 0.0011 -0.0018 0.0147 -0.0005 -0.0099 0.1281 16 FE1 2pz 0.0010 0.0033 -0.0105 -0.0003 -0.0007 0.0024 -0.0078 -0.0035 0.0194 0.0819 17 FE1 3d0 -0.0011 -0.0061 0.0001 -0.0001 -0.0012 0.0017 -0.0076 0.0037 0.1344 0.0041 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0001 -0.0020 0.0015 0.0552 -0.0082 19 FE1 3d0 0.0016 0.0025 -0.0013 -0.0007 0.0035 -0.0063 0.0003 -0.0032 0.0202 -0.1480 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0001 -0.0137 -0.0083 -0.0142 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 -0.0001 -0.0001 -0.0111 -0.0032 -0.0064 22 FE1 3d1+ 0.0037 0.0000 -0.0002 0.0009 0.0000 -0.0002 -0.0006 -0.0051 0.0009 -0.0092 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0003 0.0001 0.0002 0.0104 0.0006 0.0058 24 FE1 3d2+ -0.0008 -0.0001 0.0001 -0.0001 0.0004 0.0000 0.0006 0.0080 -0.0004 0.0027 25 FE1 3d2+ 0.0032 -0.0001 -0.0007 -0.0024 -0.0007 0.0000 -0.0006 -0.0021 -0.0005 -0.0121 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0017 -0.0021 -0.0005 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0038 0.0027 0.0001 0.0006 -0.0001 0.0004 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0009 0.0000 -0.0002 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0003 0.0006 30 FE2 1s 0.4361 -0.0005 0.0019 0.0000 0.0003 -0.0005 0.0210 -0.0005 -0.0503 0.0484 31 FE2 1s 0.7789 -0.0011 0.0030 0.0001 0.0001 -0.0002 0.0455 -0.0009 -0.1102 0.1015 32 FE2 1s 0.5028 -0.0003 0.0046 -0.0003 0.0021 -0.0037 0.0326 -0.0006 -0.0887 0.1051 33 FE2 1s 0.0092 -0.0017 -0.0090 0.0008 -0.0059 0.0105 -0.1039 0.0025 0.1978 -0.0868 34 FE2 1s 0.0030 0.0080 -0.0376 -0.0012 0.0022 -0.0035 0.0028 -0.0161 0.0152 -0.0614 35 FE2 1s 0.0009 0.0006 -0.0039 -0.0002 -0.0001 0.0007 -0.0017 -0.0009 0.0075 0.0360 36 FE2 2px -0.0001 0.0000 -0.0011 -0.1127 0.0001 0.0001 -0.0002 -0.0043 0.0001 -0.0027 37 FE2 2px -0.0004 0.0000 -0.0077 -0.7494 0.0008 0.0004 -0.0011 -0.0300 0.0005 -0.0192 38 FE2 2px 0.0005 0.0000 -0.0040 -0.3820 0.0005 0.0002 0.0000 -0.0088 -0.0004 -0.0080 39 FE2 2px 0.0020 -0.0001 0.0009 0.0027 -0.0001 -0.0002 0.0002 0.0253 0.0004 0.0225 40 FE2 2px -0.0050 0.0001 -0.0011 0.0012 -0.0002 -0.0001 -0.0009 0.0138 0.0039 0.0251 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0012 0.0006 -0.0011 0.0049 -0.0001 -0.0069 -0.0075 42 FE2 2pz -0.0022 0.0003 0.7475 -0.0077 0.0038 -0.0072 0.0347 -0.0010 -0.0495 -0.0539 43 FE2 2pz -0.0022 0.0000 0.3846 -0.0039 0.0019 -0.0036 0.0105 -0.0002 -0.0070 -0.0518 44 FE2 2pz 0.0002 -0.0027 -0.0156 0.0008 -0.0049 0.0087 -0.0413 -0.0001 0.0239 0.2624 45 FE2 2pz 0.0007 0.0021 -0.0111 -0.0004 0.0008 -0.0013 -0.0008 -0.0029 -0.0263 0.1444 46 FE2 3d0 0.0016 0.0007 -0.0005 0.0000 0.0001 -0.0001 -0.0019 0.0006 0.0283 0.0200 47 FE2 3d0 0.0017 -0.0002 -0.0026 -0.0001 -0.0022 0.0040 -0.0034 -0.0001 0.0194 0.0117 48 FE2 3d0 -0.0073 -0.0018 -0.0031 0.0041 -0.0016 0.0027 0.0030 0.0044 -0.0211 0.1444 49 FE2 3d1+ 0.0075 -0.0001 0.0009 0.0028 0.0000 0.0000 0.0024 0.0074 -0.0039 0.0147 50 FE2 3d1+ 0.0045 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0018 0.0065 -0.0025 0.0018 51 FE2 3d1+ 0.0063 -0.0002 0.0003 0.0028 0.0004 0.0003 -0.0001 -0.0137 -0.0026 -0.0116 52 FE2 3d2+ 0.0071 -0.0001 0.0008 0.0010 0.0003 0.0002 0.0020 0.0037 -0.0044 0.0004 53 FE2 3d2+ 0.0040 -0.0001 0.0003 0.0006 0.0000 0.0000 0.0014 0.0029 -0.0026 -0.0015 54 FE2 3d2+ 0.0015 0.0001 0.0004 0.0013 -0.0005 -0.0003 0.0011 0.0010 0.0021 -0.0122 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 -0.0001 0.0001 0.0007 -0.0001 -0.0001 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0029 0.0000 0.0000 0.0001 0.0007 0.0000 0.0004 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0010 0.0002 0.0000 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0005 0.0000 59 H1 1s -0.0017 0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0597 0.1021 -0.1165 -0.0862 60 H1 1s -0.0026 -0.0008 0.0009 0.0011 0.0005 0.0001 -0.0001 0.0160 -0.0427 -0.0408 61 H23 1s 0.0022 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.1257 -0.0955 -0.2410 -0.0006 62 H23 1s 0.0026 -0.0018 0.0023 -0.0011 0.0001 -0.0007 -0.0028 -0.0155 -0.0907 -0.0400 63 O1 1s -0.0023 -0.0006 -0.0017 0.0020 0.0044 -0.0010 0.2386 -0.3648 -0.0030 -0.0336 64 O1 1s 0.0013 -0.0007 0.0039 -0.0038 -0.0043 -0.0002 -0.2784 0.4363 0.0085 0.0592 65 O1 2px -0.0053 -0.0004 -0.0025 0.0019 0.0038 -0.0010 -0.0124 0.0456 -0.2508 -0.1902 66 O1 2px -0.0044 0.0006 -0.0033 0.0003 0.0025 -0.0014 -0.0047 0.0183 -0.2014 -0.1522 67 O1 2px 0.0013 0.0019 -0.0003 -0.0007 0.0000 0.0009 -0.0201 0.0123 -0.0143 -0.0245 68 O1 2pz -0.0107 0.0007 -0.0027 0.0014 -0.0037 0.0001 -0.0004 0.0236 -0.0158 0.1396 69 O1 2pz -0.0076 -0.0002 -0.0027 0.0021 -0.0033 -0.0001 -0.0008 0.0159 -0.0089 0.1134 70 O1 2pz -0.0019 0.0017 -0.0039 0.0012 0.0020 -0.0026 -0.0006 0.0105 0.0357 -0.1418 71 O1 3d0 0.0002 0.0001 -0.0002 -0.0004 -0.0002 -0.0005 0.0028 -0.0048 0.0054 0.0033 72 O1 3d1+ 0.0003 -0.0003 0.0009 -0.0012 0.0016 -0.0003 -0.0004 0.0006 0.0022 -0.0010 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0009 0.0005 -0.0096 0.0149 -0.0065 -0.0047 74 O23 1s 0.0011 -0.0013 -0.0027 -0.0017 -0.0002 -0.0069 0.5117 0.3409 -0.0072 -0.0206 75 O23 1s -0.0002 -0.0011 0.0070 0.0041 0.0024 0.0051 -0.5990 -0.4084 0.0224 0.0112 76 O23 2px -0.0014 0.0006 0.0016 0.0004 -0.0007 0.0026 0.0107 0.0255 0.2586 0.0518 77 O23 2px -0.0001 -0.0005 0.0027 -0.0017 -0.0017 0.0014 0.0020 0.0081 0.2073 0.0265 78 O23 2px 0.0061 -0.0020 0.0007 -0.0028 0.0014 -0.0002 0.0172 -0.0018 0.0158 -0.0469 79 O23 2py -0.0040 0.0010 0.0028 0.0020 0.0006 0.0055 0.0190 0.0339 0.4468 -0.0124 80 O23 2py -0.0016 -0.0007 0.0042 0.0007 0.0010 0.0040 0.0044 0.0139 0.3597 -0.0248 81 O23 2py -0.0016 -0.0035 0.0018 -0.0002 0.0008 -0.0014 0.0349 0.0136 0.0222 -0.0157 82 O23 2pz 0.0072 0.0007 -0.0018 -0.0013 0.0010 0.0048 0.0076 -0.0177 -0.0512 0.2277 83 O23 2pz 0.0055 -0.0008 -0.0028 -0.0028 0.0014 0.0040 0.0064 -0.0101 -0.0332 0.1928 84 O23 2pz 0.0118 0.0030 -0.0089 -0.0043 0.0021 -0.0055 0.0004 -0.0245 0.0650 -0.3468 85 O23 3d2- 0.0004 0.0003 0.0011 -0.0001 -0.0006 0.0012 -0.0177 -0.0118 -0.0114 0.0013 86 O23 3d1- -0.0007 0.0006 -0.0016 -0.0013 0.0006 0.0020 0.0009 0.0006 -0.0037 0.0046 87 O23 3d0 0.0000 0.0002 -0.0005 0.0004 0.0007 -0.0004 0.0058 0.0044 0.0111 -0.0026 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0000 -0.0004 0.0008 0.0002 0.0001 -0.0022 0.0027 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0006 -0.0012 0.0103 0.0075 0.0070 0.0000 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0003 -0.0019 -0.0017 -0.0005 0.0063 0.0182 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 0.0000 0.0014 0.0026 0.0013 -0.0142 -0.0453 92 N12 2px -0.0010 -0.0005 -0.0008 0.0004 0.0014 0.0017 0.0024 -0.0051 -0.0074 -0.0604 93 N12 2py -0.0006 0.0002 -0.0001 0.0000 0.0003 0.0026 0.0046 0.0007 -0.0247 -0.0793 94 N12 2py 0.0009 -0.0006 -0.0020 -0.0009 0.0004 0.0014 0.0034 0.0011 -0.0105 -0.0999 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0003 0.0020 0.0041 0.0006 -0.0183 -0.0662 96 N12 2pz -0.0012 -0.0012 0.0007 -0.0003 -0.0009 0.0043 0.0021 0.0024 -0.0207 -0.0602 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 0.0000 -0.0010 0.0003 0.0024 0.0077 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0003 -0.0017 0.0006 0.0073 0.0217 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0009 0.0012 -0.0004 0.0000 -0.0026 0.0267 100 N3 2pz 0.0005 0.0001 0.0001 0.0000 -0.0016 0.0002 0.0031 -0.0009 -0.0110 -0.0404 101 N3 2pz 0.0012 -0.0015 0.0004 0.0003 -0.0039 0.0009 0.0035 -0.0017 -0.0133 -0.0422 102 N45 1s -0.0002 0.0000 -0.0021 -0.0013 -0.0002 0.0002 -0.0027 0.0042 0.0239 -0.0747 103 N45 2px 0.0044 -0.0001 0.0016 0.0010 0.0001 0.0000 0.0047 -0.0106 -0.0563 0.1842 104 N45 2px 0.0042 -0.0003 0.0033 0.0025 0.0005 0.0007 0.0049 -0.0247 -0.0488 0.1511 105 N45 2py 0.0075 -0.0001 0.0028 0.0019 0.0002 0.0000 0.0081 -0.0196 -0.0974 0.3170 106 N45 2py 0.0030 -0.0002 0.0043 0.0029 -0.0005 0.0005 0.0082 -0.0140 -0.0748 0.2641 107 N45 2pz -0.0061 0.0001 -0.0022 -0.0016 -0.0002 -0.0001 -0.0073 0.0162 0.0799 -0.2556 108 N45 2pz -0.0084 0.0003 -0.0033 0.0001 -0.0002 -0.0003 0.0034 0.0187 0.0763 -0.2899 109 N6 1s 0.0025 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0044 0.0104 -0.0476 110 N6 2px 0.0086 -0.0002 0.0000 0.0023 0.0002 0.0002 -0.0011 -0.0234 0.0483 -0.2350 111 N6 2px 0.0111 -0.0001 -0.0003 0.0022 0.0004 -0.0001 -0.0007 -0.0287 0.0368 -0.2171 112 N6 2pz 0.0061 -0.0001 0.0000 0.0016 0.0001 0.0002 -0.0011 -0.0169 0.0342 -0.1646 113 N6 2pz 0.0065 -0.0001 -0.0004 0.0027 0.0002 0.0001 0.0029 -0.0187 0.0320 -0.1815 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8880 -0.8143 -0.8048 -0.7730 -0.7589 -0.7278 -0.7155 -0.8937 -0.8131 -1.2173 1 FE1 1s -0.0104 -0.0430 0.0022 0.0024 0.0130 -0.0041 0.0043 -0.0003 -0.0010 -0.0013 2 FE1 1s -0.0226 -0.0819 0.0046 0.0040 0.0229 -0.0081 0.0064 -0.0007 -0.0020 -0.0022 3 FE1 1s -0.0158 -0.1104 0.0033 0.0093 0.0454 -0.0194 0.0124 -0.0008 -0.0026 -0.0068 4 FE1 1s -0.0006 0.0627 0.0159 0.0252 0.0573 0.1888 0.0965 0.0053 0.0034 0.0215 5 FE1 1s -0.0240 -0.1219 -0.1242 -0.1111 -0.2840 -0.3989 -0.1921 -0.0196 0.0464 0.0319 6 FE1 1s -0.0243 0.0028 -0.0055 -0.0024 0.0299 0.0064 0.0654 -0.0027 0.0000 0.0054 7 FE1 2px 0.0073 -0.0012 -0.0058 0.0057 -0.0005 0.0040 -0.0039 0.0004 -0.0021 0.0006 8 FE1 2px 0.0514 -0.0084 -0.0408 0.0402 -0.0035 0.0288 -0.0280 0.0026 -0.0152 0.0040 9 FE1 2px 0.0236 -0.0073 -0.0139 0.0251 0.0059 0.0281 -0.0334 0.0028 -0.0049 0.0017 10 FE1 2px -0.0415 0.0104 0.0417 -0.0016 0.0059 -0.0154 0.0047 -0.0123 0.0837 -0.0038 11 FE1 2px 0.0165 0.0369 0.0378 -0.1067 -0.0381 -0.1222 0.1518 -0.0042 -0.0497 -0.0017 12 FE1 2pz 0.0008 -0.0032 0.0003 0.0024 0.0072 0.0031 0.0043 -0.0001 0.0002 -0.0001 13 FE1 2pz 0.0060 -0.0228 0.0018 0.0171 0.0508 0.0221 0.0307 -0.0005 0.0016 -0.0008 14 FE1 2pz -0.0022 -0.0333 0.0026 0.0172 0.0554 0.0272 0.0385 -0.0003 0.0017 0.0012 15 FE1 2pz 0.0490 0.0536 -0.0112 -0.0617 -0.2061 -0.1882 -0.1859 0.0025 -0.0109 -0.0279 16 FE1 2pz 0.0427 0.1173 0.0204 0.0028 -0.0944 0.0247 -0.1275 0.0087 -0.0081 -0.0162 17 FE1 3d0 -0.0334 -0.2350 0.0520 -0.1439 -0.5217 0.5146 0.2180 -0.0241 0.0412 0.0384 18 FE1 3d0 -0.0168 -0.0901 0.0195 -0.0579 -0.2050 0.2116 0.0975 -0.0095 0.0157 0.0222 19 FE1 3d0 -0.0431 0.0524 0.0298 0.0602 0.0817 0.2138 0.0621 0.0049 0.0032 0.0051 20 FE1 3d1+ 0.0477 0.0189 -0.0322 0.0025 0.0259 -0.0632 0.0183 -0.3068 0.1405 0.0174 21 FE1 3d1+ 0.0238 0.0125 -0.0190 -0.0121 0.0015 -0.0503 0.0398 -0.1019 0.0350 0.0083 22 FE1 3d1+ 0.0322 -0.0016 0.0162 -0.1400 -0.0183 -0.1273 0.1855 -0.0088 -0.1211 -0.0018 23 FE1 3d2+ -0.0214 -0.0015 0.0400 0.0360 -0.0074 0.0089 -0.0172 -0.8101 -0.1939 0.0034 24 FE1 3d2+ -0.0100 -0.0025 0.0234 0.0388 -0.0047 0.0174 -0.0266 -0.2498 -0.0450 0.0017 25 FE1 3d2+ 0.0107 -0.0203 0.0744 -0.0190 0.0401 0.0253 -0.0280 0.0157 -0.0546 -0.0062 26 FE1 4f0 0.0002 0.0009 -0.0001 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0014 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0008 0.0000 28 FE1 4f2+ 0.0011 0.0002 -0.0015 -0.0011 0.0002 0.0008 -0.0011 -0.0003 -0.0004 -0.0001 29 FE1 4f3+ 0.0002 0.0005 0.0000 0.0003 0.0009 0.0008 0.0010 -0.0002 0.0001 0.0002 30 FE2 1s 0.0164 0.0024 0.0008 0.0015 0.0041 0.0112 0.0096 -0.0031 0.0166 0.0020 31 FE2 1s 0.0340 0.0119 0.0006 0.0032 0.0074 0.0239 0.0197 -0.0059 0.0314 0.0041 32 FE2 1s 0.0362 -0.0173 0.0062 0.0039 0.0157 0.0275 0.0267 -0.0038 0.0201 0.0048 33 FE2 1s -0.0340 -0.1354 -0.0230 -0.0475 -0.1026 -0.2071 -0.1431 0.0002 -0.0087 -0.0306 34 FE2 1s 0.0338 0.1828 0.1265 0.1201 0.2664 0.4108 0.1737 0.0190 -0.0422 -0.0316 35 FE2 1s 0.0155 0.0266 0.0032 -0.0073 -0.0414 -0.0136 -0.0640 0.0025 -0.0033 -0.0046 36 FE2 2px 0.0073 0.0006 0.0113 -0.0016 0.0007 -0.0001 -0.0004 0.0003 0.0026 0.0004 37 FE2 2px 0.0529 0.0044 0.0817 -0.0117 0.0047 -0.0005 -0.0030 0.0019 0.0187 0.0030 38 FE2 2px 0.0257 0.0022 0.0401 -0.0081 0.0055 0.0061 -0.0068 0.0046 -0.0177 -0.0013 39 FE2 2px -0.0536 -0.0098 -0.1385 -0.0178 -0.0167 -0.0274 0.0424 -0.0091 -0.0785 -0.0026 40 FE2 2px -0.0976 -0.0106 -0.1558 0.0846 -0.0265 -0.0027 -0.0089 -0.0237 0.1679 0.0010 41 FE2 2pz -0.0025 0.0083 -0.0003 0.0008 0.0016 0.0028 0.0022 -0.0001 0.0007 -0.0003 42 FE2 2pz -0.0180 0.0601 -0.0023 0.0060 0.0116 0.0202 0.0157 -0.0006 0.0048 -0.0022 43 FE2 2pz -0.0181 0.0385 -0.0021 0.0044 0.0088 0.0197 0.0169 -0.0006 0.0019 0.0036 44 FE2 2pz 0.0985 -0.1679 0.0089 -0.0430 -0.1173 -0.1731 -0.1387 0.0036 -0.0130 -0.0315 45 FE2 2pz 0.0582 -0.0379 0.0237 -0.0030 0.0113 0.0202 -0.0313 0.0034 -0.0083 -0.0092 46 FE2 3d0 0.0042 0.0220 0.0025 0.0041 0.0074 0.0513 0.0390 0.0032 -0.0027 -0.5174 47 FE2 3d0 0.0051 0.0175 0.0012 0.0001 -0.0053 0.0156 0.0064 0.0010 -0.0010 -0.1315 48 FE2 3d0 0.0409 0.0140 -0.0296 -0.0157 -0.1362 -0.1019 -0.0414 -0.0016 0.0259 0.0038 49 FE2 3d1+ -0.0218 0.0039 0.0045 -0.0235 0.0122 0.0180 -0.0087 0.0064 0.0791 0.4507 50 FE2 3d1+ 0.0047 0.0048 0.0300 -0.0287 0.0117 0.0137 -0.0084 0.0117 -0.0694 0.1066 51 FE2 3d1+ 0.0700 -0.0034 0.1087 -0.1158 0.0157 -0.0343 0.0456 0.0173 -0.2048 -0.0193 52 FE2 3d2+ 0.0162 0.0009 -0.0064 0.0471 -0.0216 -0.0119 0.0263 -0.0100 0.0612 -0.5881 53 FE2 3d2+ 0.0226 0.0015 0.0167 0.0218 -0.0122 -0.0081 0.0196 0.0065 -0.0482 -0.1382 54 FE2 3d2+ 0.0013 0.0154 -0.0023 0.0679 0.0078 0.0749 -0.0773 0.0158 -0.0532 0.0136 55 FE2 4f0 0.0003 0.0012 0.0007 -0.0001 -0.0001 0.0020 0.0012 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0003 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0009 -0.0006 0.0009 0.0002 -0.0011 0.0008 58 FE2 4f3+ 0.0000 -0.0015 0.0000 -0.0002 -0.0004 -0.0012 -0.0009 0.0000 -0.0002 -0.0002 59 H1 1s 0.1488 -0.0038 -0.0259 -0.0449 -0.0185 0.0342 -0.0081 -0.0101 0.0571 -0.0007 60 H1 1s 0.0267 0.0335 -0.0613 -0.0417 -0.0393 -0.0282 0.0535 -0.0177 0.0679 0.0007 61 H23 1s -0.1800 0.0094 0.0296 0.0184 -0.0706 0.0219 0.0240 0.0086 -0.0520 -0.0148 62 H23 1s -0.0571 0.0596 0.0562 0.0242 -0.0450 0.0583 -0.0671 0.0171 -0.0642 -0.0037 63 O1 1s 0.0394 0.0083 -0.0323 -0.0309 -0.0164 0.0012 -0.0013 -0.0191 0.0497 -0.0001 64 O1 1s -0.0920 0.0029 0.0200 0.0595 0.0083 -0.0648 0.0580 0.0277 -0.0256 0.0076 65 O1 2px 0.3165 0.0016 -0.0667 -0.0948 -0.0372 0.0549 -0.0147 -0.0310 0.1439 -0.0017 66 O1 2px 0.2810 -0.0184 -0.0307 -0.0719 -0.0226 0.0774 -0.0269 -0.0250 0.1017 -0.0031 67 O1 2px 0.0937 -0.0394 0.0564 0.0131 0.0161 0.0784 -0.0720 0.0088 -0.0361 0.0007 68 O1 2pz -0.0525 0.1983 0.3318 -0.0207 0.1252 0.1387 0.0978 -0.0232 0.3347 0.0053 69 O1 2pz -0.0355 0.1605 0.2858 -0.0395 0.1003 0.1026 0.0882 -0.0098 0.2605 0.0033 70 O1 2pz -0.1184 0.0588 -0.0150 0.1745 0.1780 0.2793 0.0443 -0.0054 0.1476 0.0086 71 O1 3d0 -0.0079 -0.0002 -0.0013 0.0034 0.0003 -0.0043 0.0000 -0.0004 -0.0049 -0.0002 72 O1 3d1+ -0.0042 -0.0019 -0.0018 0.0030 0.0007 0.0014 -0.0010 0.0004 0.0024 0.0005 73 O1 3d2+ 0.0094 -0.0013 -0.0019 -0.0023 -0.0022 0.0024 0.0005 -0.0006 0.0032 0.0000 74 O23 1s -0.0578 0.0239 0.0294 0.0147 -0.0399 0.0023 -0.0261 0.0180 -0.0416 -0.0077 75 O23 1s 0.1173 -0.0120 -0.0199 -0.0210 0.1007 0.0249 -0.0428 -0.0271 0.0137 0.0095 76 O23 2px 0.0560 -0.0181 -0.1995 -0.5779 0.3086 0.1722 -0.2352 -0.0846 0.0470 -0.0636 77 O23 2px 0.0627 0.0027 -0.1480 -0.4756 0.2617 0.1508 -0.2211 -0.0831 0.0206 -0.0575 78 O23 2px 0.0878 0.0046 0.1035 -0.0466 0.1087 0.1673 -0.2382 0.0212 -0.1364 -0.0023 79 O23 2py 0.4160 -0.0321 0.0340 0.2833 -0.0213 -0.1386 0.1083 0.0160 0.1230 0.0690 80 O23 2py 0.3485 0.0054 0.0380 0.2309 -0.0254 -0.1276 0.0568 0.0207 0.0835 0.0698 81 O23 2py 0.0519 0.0377 -0.0050 0.0199 -0.0168 -0.0735 0.0464 -0.0050 0.0235 0.0096 82 O23 2pz 0.1667 0.3480 -0.3364 0.1345 0.1460 0.3373 0.3114 0.0073 -0.2714 0.0646 83 O23 2pz 0.1293 0.2718 -0.2922 0.1270 0.1125 0.2865 0.2341 -0.0056 -0.2083 0.0586 84 O23 2pz -0.0091 0.1168 0.1316 0.0104 0.3740 0.3408 0.4393 0.0127 -0.1793 -0.0042 85 O23 3d2- -0.0100 -0.0014 0.0024 0.0018 -0.0049 0.0019 0.0034 0.0017 -0.0029 -0.0005 86 O23 3d1- -0.0022 0.0024 -0.0026 0.0009 -0.0008 0.0009 -0.0042 -0.0009 0.0027 -0.0003 87 O23 3d0 0.0083 -0.0013 0.0010 -0.0020 0.0041 -0.0044 -0.0050 0.0007 0.0040 0.0005 88 O23 3d1+ 0.0004 0.0015 0.0004 0.0033 -0.0017 -0.0014 0.0015 0.0022 0.0008 -0.0002 89 O23 3d2+ 0.0034 0.0007 -0.0007 0.0015 0.0017 -0.0026 0.0000 0.0020 0.0010 0.0011 90 N12 1s 0.0079 0.0714 -0.0059 -0.0527 -0.0778 -0.0661 0.0058 -0.0010 -0.0078 -0.0009 91 N12 2px -0.0193 -0.1662 0.0191 0.1296 0.1905 0.1569 -0.0177 -0.0035 0.0215 0.0021 92 N12 2px -0.0166 -0.1575 -0.0034 0.2020 0.1949 0.2508 -0.1079 0.0179 0.0544 0.0026 93 N12 2py -0.0305 -0.2901 0.0244 0.2275 0.3311 0.2796 -0.0364 0.0151 0.0326 0.0034 94 N12 2py -0.0333 -0.2562 0.0512 0.2149 0.3144 0.3027 -0.0298 0.0145 0.0258 0.0006 95 N12 2pz -0.0253 -0.2419 0.0224 0.1839 0.2527 0.2370 -0.0267 0.0039 0.0266 0.0041 96 N12 2pz -0.0315 -0.2884 0.0177 0.2175 0.3415 0.2587 -0.0019 0.0117 0.0558 0.0077 97 N3 1s 0.0029 0.0260 -0.0003 0.0284 -0.0226 0.0300 -0.0835 0.0021 0.0068 -0.0020 98 N3 2px 0.0085 0.0675 0.0003 0.0729 -0.0684 0.0863 -0.2218 0.0093 0.0168 -0.0048 99 N3 2px 0.0119 0.0263 0.0012 0.0971 -0.0335 0.0936 -0.2427 0.0155 0.0284 -0.0042 100 N3 2pz -0.0173 -0.1298 -0.0001 -0.1555 0.1151 -0.1641 0.4451 -0.0166 -0.0378 0.0100 101 N3 2pz -0.0111 -0.1625 0.0050 -0.1884 0.1551 -0.2092 0.5528 -0.0293 -0.0748 0.0110 102 N45 1s -0.0533 0.0492 -0.0490 0.0219 -0.0010 0.0136 0.0211 -0.0078 0.0516 0.0035 103 N45 2px 0.1331 -0.1200 0.1172 -0.0509 -0.0021 -0.0349 -0.0524 0.0198 -0.1323 -0.0112 104 N45 2px 0.1783 -0.0956 0.2209 -0.1149 0.0007 -0.0461 -0.0423 0.0297 -0.2116 -0.0110 105 N45 2py 0.2328 -0.2064 0.2218 -0.0968 0.0006 -0.0582 -0.0958 0.0354 -0.2277 -0.0102 106 N45 2py 0.1971 -0.1521 0.1713 -0.0601 -0.0274 -0.0463 -0.1014 0.0328 -0.2036 -0.0096 107 N45 2pz -0.1912 0.1620 -0.1827 0.0745 -0.0005 0.0434 0.0725 -0.0298 0.1875 0.0159 108 N45 2pz -0.2133 0.2442 -0.1968 0.1277 -0.0047 0.0956 0.1236 -0.0313 0.2322 0.0152 109 N6 1s 0.0125 0.0295 0.0465 -0.0145 0.0108 0.0175 0.0024 0.0081 -0.0544 -0.0004 110 N6 2px 0.0652 0.1443 0.2363 -0.0699 0.0567 0.0893 0.0105 0.0416 -0.2731 -0.0025 111 N6 2px 0.0957 0.1227 0.2734 -0.0745 0.0759 0.1020 0.0029 0.0471 -0.3126 -0.0044 112 N6 2pz 0.0489 0.0983 0.1719 -0.0480 0.0384 0.0596 0.0053 0.0305 -0.1939 -0.0016 113 N6 2pz 0.0547 0.1307 0.1827 -0.0662 0.0439 0.0735 0.0365 0.0328 -0.2221 -0.0044 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8453 -1.2105 -1.1704 -0.2001 -0.1741 -0.1624 -0.1420 -0.1315 -0.1049 -0.0903 1 FE1 1s -0.0020 -0.0019 0.0005 0.0061 -0.0173 -0.0007 0.0001 0.0002 0.0018 -0.0235 2 FE1 1s -0.0053 -0.0030 0.0009 0.0169 -0.0370 -0.0006 0.0037 0.0002 0.0057 -0.0521 3 FE1 1s -0.0011 -0.0109 0.0016 -0.0015 -0.0408 -0.0057 -0.0127 0.0015 -0.0034 -0.0495 4 FE1 1s -0.0040 0.0385 -0.0123 -0.0244 0.3662 0.0524 0.1056 -0.0676 0.0908 0.6562 5 FE1 1s 0.0444 0.0056 0.0387 -1.8344 -1.9599 -0.3902 0.4575 0.2785 -3.2584 -0.4330 6 FE1 1s 0.0085 0.0051 0.0012 -0.0852 0.6134 0.0143 -0.8661 -0.0990 -3.3859 -2.1530 7 FE1 2px 0.0013 -0.0003 0.0003 0.0001 0.0000 0.0017 -0.0002 -0.0020 0.0004 0.0007 8 FE1 2px 0.0094 -0.0024 0.0023 0.0006 0.0002 0.0124 -0.0011 -0.0147 0.0030 0.0049 9 FE1 2px -0.0063 -0.0006 0.0003 0.0011 0.0039 -0.0106 -0.0020 0.0005 0.0032 0.0077 10 FE1 2px -0.0090 -0.0010 0.0163 -0.0073 -0.0376 0.2781 -0.0003 -0.0764 -0.0056 -0.0833 11 FE1 2px 0.0307 -0.0034 0.0013 -0.0425 -0.0077 0.1814 -0.3094 2.2025 0.0057 -0.0741 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0012 -0.0006 -0.0002 0.0033 0.0003 -0.0027 0.0004 13 FE1 2pz -0.0031 -0.0022 -0.0001 -0.0083 -0.0041 -0.0015 0.0238 0.0022 -0.0195 0.0026 14 FE1 2pz -0.0003 0.0018 -0.0002 -0.0105 0.0169 0.0019 -0.0107 -0.0022 0.0001 0.0257 15 FE1 2pz 0.0123 -0.0428 0.0072 0.0388 -0.1980 -0.0316 0.1898 0.0663 -0.1226 -0.3387 16 FE1 2pz -0.0175 -0.0134 -0.0067 0.6145 0.7972 0.1709 -1.2297 -0.2275 2.4631 1.3833 17 FE1 3d0 -0.0571 0.0539 -0.0090 -0.0003 -0.0210 -0.0037 0.0233 0.0036 -0.0185 -0.0290 18 FE1 3d0 -0.0161 0.0304 -0.0040 0.0142 -0.0031 -0.0042 0.0114 0.0017 0.0083 -0.0162 19 FE1 3d0 -0.0287 0.0174 -0.0095 0.1113 0.1467 0.0635 0.0449 -0.0284 -0.0166 0.0858 20 FE1 3d1+ -0.8114 -0.0242 0.0121 -0.0004 0.0028 -0.0092 -0.0074 -0.0197 0.0067 0.0054 21 FE1 3d1+ -0.2596 -0.0100 0.0046 -0.0003 0.0020 -0.0173 -0.0060 0.0036 0.0038 0.0032 22 FE1 3d1+ 0.0778 0.0041 -0.0184 0.0071 0.0280 -0.0496 0.1029 -0.3707 -0.0310 0.0921 23 FE1 3d2+ 0.2940 -0.0029 0.0090 -0.0005 -0.0025 0.0155 0.0058 -0.0014 -0.0048 -0.0017 24 FE1 3d2+ 0.0862 -0.0017 0.0049 -0.0013 -0.0059 0.0060 0.0000 -0.0104 -0.0013 -0.0126 25 FE1 3d2+ -0.0564 0.0048 -0.0204 0.0041 0.0486 0.0820 0.0134 0.2040 -0.0119 0.1623 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0006 27 FE1 4f1+ -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0004 0.0000 0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0041 0.0013 -0.0089 0.0183 -0.0148 0.0003 -0.0124 0.0010 0.0180 -0.0354 31 FE2 1s 0.0078 0.0019 -0.0172 0.0455 -0.0333 0.0001 -0.0241 0.0028 0.0410 -0.0836 32 FE2 1s 0.0044 0.0072 -0.0115 0.0256 -0.0329 0.0028 -0.0433 0.0008 0.0408 -0.0683 33 FE2 1s 0.0090 -0.0497 0.0237 -0.2821 0.1813 0.0055 0.1588 -0.0233 -0.3235 0.5180 34 FE2 1s -0.0503 -0.0042 -0.0396 1.5454 1.5701 0.4069 -1.2865 -0.3180 2.5751 2.6744 35 FE2 1s -0.0057 -0.0038 -0.0017 -0.4886 0.2042 0.0184 1.1734 0.1052 3.8740 0.5411 36 FE2 2px 0.0008 -0.0003 0.0012 -0.0002 -0.0005 0.0038 -0.0002 0.0000 -0.0004 0.0000 37 FE2 2px 0.0055 -0.0023 0.0091 -0.0012 -0.0035 0.0278 -0.0013 0.0001 -0.0026 -0.0001 38 FE2 2px -0.0053 0.0005 -0.0042 -0.0019 -0.0014 -0.0038 -0.0046 0.0118 -0.0009 0.0004 39 FE2 2px 0.0141 0.0087 -0.0117 0.0368 0.0257 0.1204 0.0921 -0.2321 0.0189 -0.0343 40 FE2 2px 0.0351 -0.0049 0.0166 -0.0474 -0.0087 -1.7366 0.0061 -1.2997 0.0063 0.0604 41 FE2 2pz 0.0002 -0.0005 -0.0002 -0.0021 -0.0022 -0.0002 -0.0011 -0.0003 -0.0007 -0.0006 42 FE2 2pz 0.0017 -0.0035 -0.0017 -0.0155 -0.0163 -0.0016 -0.0082 -0.0023 -0.0050 -0.0041 43 FE2 2pz 0.0006 0.0051 -0.0008 0.0324 0.0005 -0.0024 0.0135 0.0006 0.0198 -0.0292 44 FE2 2pz 0.0056 -0.0462 0.0055 -0.3583 -0.0950 0.0360 -0.2759 0.0025 -0.1608 0.2568 45 FE2 2pz -0.0083 -0.0046 -0.0083 1.3517 1.3227 0.0493 0.7803 0.0218 1.8351 0.7286 46 FE2 3d0 0.0056 -0.7284 0.0163 0.0203 0.0171 -0.0012 0.0184 0.0005 0.0211 0.0059 47 FE2 3d0 0.0015 -0.2009 0.0041 -0.0001 -0.0016 0.0002 0.0146 -0.0033 -0.0002 0.0074 48 FE2 3d0 0.0234 -0.0136 0.0195 -0.1576 -0.1197 -0.0611 0.0204 0.1157 -0.2301 -0.1331 49 FE2 3d1+ 0.0380 -0.2951 0.7397 0.0022 0.0025 -0.0198 0.0027 -0.0216 0.0037 0.0012 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3d2- -0.0025 -0.0013 -0.0009 0.0018 -0.0030 -0.0039 -0.0024 0.0023 0.0008 -0.0017 86 O23 3d1- -0.0023 -0.0012 0.0012 -0.0018 -0.0020 -0.0001 -0.0003 0.0004 -0.0002 0.0000 87 O23 3d0 0.0025 0.0003 0.0005 -0.0012 0.0003 0.0039 -0.0028 -0.0024 0.0013 0.0011 88 O23 3d1+ -0.0009 -0.0003 0.0009 -0.0013 -0.0011 0.0012 0.0003 0.0028 -0.0008 -0.0004 89 O23 3d2+ 0.0020 0.0000 0.0001 -0.0010 0.0018 -0.0006 0.0013 0.0005 -0.0006 -0.0003 90 N12 1s 0.0087 -0.0030 0.0003 0.0084 -0.0295 0.0042 0.0253 -0.0049 -0.0116 -0.0353 91 N12 2px -0.0314 0.0065 -0.0008 -0.0099 0.0186 -0.0201 0.0050 0.0624 -0.0094 0.0251 92 N12 2px -0.0697 0.0056 0.0057 0.0051 -0.0112 -0.0008 0.0579 -0.0126 -0.0459 -0.0298 93 N12 2py -0.0473 0.0118 -0.0022 -0.0164 0.0299 -0.0008 0.0248 -0.0397 -0.0168 0.0678 94 N12 2py -0.0889 0.0129 -0.0098 0.0123 0.0211 0.0254 0.1528 -0.1408 -0.1010 0.1380 95 N12 2pz -0.0414 0.0101 -0.0018 -0.0050 0.0415 0.0055 -0.0711 -0.0236 0.0736 0.0948 96 N12 2pz -0.0693 0.0123 0.0004 -0.0132 0.0105 0.0017 -0.0279 -0.0787 0.0711 0.0848 97 N3 1s -0.0104 -0.0006 0.0002 0.0043 -0.0126 -0.0076 0.0068 0.0096 -0.0030 -0.0157 98 N3 2px -0.0237 -0.0007 0.0000 0.0069 0.0017 -0.0079 -0.0367 0.0014 0.0324 0.0168 99 N3 2px -0.0644 -0.0003 0.0004 -0.0084 0.0320 0.0128 -0.0888 -0.1485 0.0929 0.0716 100 N3 2pz 0.0697 0.0036 -0.0003 -0.0103 0.0195 0.0137 0.0043 0.0078 0.0051 0.0522 101 N3 2pz 0.1199 0.0056 -0.0030 -0.0243 0.0033 0.0111 0.0495 0.0754 -0.0329 0.0641 102 N45 1s 0.0124 0.0016 0.0008 0.0462 -0.0016 0.0147 0.0072 0.0051 0.0266 -0.0410 103 N45 2px -0.0308 0.0009 -0.0085 -0.0170 0.0294 -0.1050 0.0228 -0.0360 -0.0108 0.0270 104 N45 2px -0.0360 -0.0014 -0.0291 0.0309 0.0616 -0.1173 0.1160 -0.0404 0.0027 -0.0347 105 N45 2py -0.0562 -0.0065 -0.0147 -0.0291 0.0421 0.0480 0.0400 0.0449 -0.0429 0.1062 106 N45 2py -0.0563 -0.0065 -0.0272 0.0702 0.1140 0.1380 0.1734 0.1459 -0.0336 0.1898 107 N45 2pz 0.0458 0.0090 0.0120 0.0995 0.0424 -0.0029 0.0764 0.0202 0.1147 -0.0571 108 N45 2pz 0.0536 -0.0009 0.0399 0.0461 -0.0624 -0.0332 -0.0275 0.0814 0.1937 -0.2482 109 N6 1s -0.0132 0.0031 -0.0007 0.0233 0.0012 -0.0156 0.0038 0.0001 0.0149 -0.0194 110 N6 2px -0.0675 0.0125 -0.0153 0.0175 -0.0225 -0.0077 -0.0240 0.0176 0.0240 -0.0494 111 N6 2px -0.0807 0.0174 -0.0483 -0.0171 -0.0490 0.1066 -0.0986 0.0525 0.0391 -0.0602 112 N6 2pz -0.0482 0.0138 -0.0109 0.0505 0.0237 0.0001 0.0446 -0.0007 0.0570 -0.0399 113 N6 2pz -0.0469 0.0110 -0.0316 0.0307 -0.0095 0.0376 0.0353 0.0089 0.0862 -0.1268 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0786 -0.0565 -0.0431 -0.0320 -0.0276 -0.0187 -0.0050 0.0083 0.0120 0.0304 1 FE1 1s 0.0031 -0.0014 -0.0010 -0.0017 0.0053 -0.0082 0.0007 0.0206 0.0109 -0.0013 2 FE1 1s 0.0065 -0.0028 0.0009 -0.0011 0.0110 -0.0177 -0.0010 0.0412 0.0036 0.0070 3 FE1 1s 0.0082 -0.0046 -0.0142 -0.0153 0.0134 -0.0189 0.0098 0.0662 0.1045 -0.0426 4 FE1 1s -0.1437 -0.0166 0.3652 0.0897 0.5169 -0.1511 0.5177 0.0661 -2.1192 0.8046 5 FE1 1s -0.1846 0.1781 3.8572 0.0305 -2.5756 0.5048 0.4656 -5.2483 0.5149 -2.1196 6 FE1 1s 0.2541 0.2766 1.9428 0.2555 -0.5119 0.2789 -0.2587 -1.9894 -0.3882 -0.4527 7 FE1 2px 0.0023 0.0004 0.0005 -0.0011 -0.0009 0.0025 -0.0013 0.0003 -0.0007 -0.0016 8 FE1 2px 0.0167 0.0030 0.0038 -0.0079 -0.0066 0.0179 -0.0094 0.0019 -0.0051 -0.0115 9 FE1 2px 0.0193 -0.0011 0.0019 -0.0165 0.0029 0.0047 0.0032 -0.0129 -0.0023 0.0074 10 FE1 2px -0.4936 -0.1808 -0.0260 0.3799 0.0203 0.1877 -0.0823 0.0474 -0.0134 -0.0527 11 FE1 2px 0.0254 1.1806 0.0570 0.1486 -0.4243 0.5307 -0.3486 1.0172 -0.2068 -1.0147 12 FE1 2pz -0.0007 -0.0008 0.0000 -0.0002 -0.0011 -0.0031 0.0042 0.0067 -0.0059 -0.0003 13 FE1 2pz -0.0052 -0.0057 -0.0003 -0.0013 -0.0078 -0.0227 0.0302 0.0490 -0.0432 -0.0022 14 FE1 2pz -0.0091 -0.0059 0.0059 0.0067 -0.0420 -0.0150 0.0208 -0.0141 0.0126 -0.0118 15 FE1 2pz 0.0867 0.0317 -0.3238 -0.1633 0.2235 0.2211 -0.6903 0.4938 0.4041 -0.0107 16 FE1 2pz -0.2076 -0.2997 -1.2767 -0.1887 1.0985 -0.5323 0.8102 3.7542 -0.2574 1.2580 17 FE1 3d0 0.0049 -0.0002 0.0064 -0.0020 0.0346 -0.0103 0.0532 0.0647 0.0782 0.0164 18 FE1 3d0 0.0035 0.0011 0.0236 -0.0014 0.0306 -0.0099 0.0831 0.0162 0.0045 -0.0055 19 FE1 3d0 0.0092 0.0368 -0.3374 0.2780 -0.4864 -0.0210 -0.3655 -0.9600 0.3432 0.0940 20 FE1 3d1+ -0.0145 -0.0269 0.0015 0.0105 -0.0079 0.0668 -0.0034 -0.0099 -0.0064 0.0047 21 FE1 3d1+ 0.0140 0.0034 0.0016 0.0007 -0.0172 0.0434 -0.0024 0.0029 0.0000 0.0006 22 FE1 3d1+ 0.1548 -0.0089 -0.0223 0.0618 0.2991 -0.2134 0.1664 -0.2711 -0.0407 0.2976 23 FE1 3d2+ 0.0120 0.0172 -0.0012 -0.0040 -0.0175 0.0391 0.0093 0.0264 0.0024 -0.0131 24 FE1 3d2+ -0.0153 -0.0252 0.0021 -0.0099 -0.0278 0.0308 -0.0068 0.0282 0.0085 -0.0211 25 FE1 3d2+ 0.2920 0.5638 -0.0334 0.3530 0.3093 -0.0832 0.1643 -0.1612 -0.1245 0.2548 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0009 -0.0023 -0.0005 0.0006 0.0007 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0002 0.0003 -0.0004 -0.0003 0.0001 -0.0002 -0.0007 28 FE1 4f2+ -0.0003 0.0002 0.0000 -0.0004 0.0002 -0.0015 0.0001 -0.0007 0.0005 0.0006 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0001 0.0005 -0.0003 -0.0007 -0.0004 -0.0013 0.0003 30 FE2 1s 0.0011 -0.0020 0.0078 0.0095 -0.0430 0.0003 -0.0536 0.0282 0.0433 0.0904 31 FE2 1s 0.0041 -0.0047 0.0111 0.0205 -0.0982 -0.0003 -0.1070 0.0567 0.0810 0.1918 32 FE2 1s -0.0047 -0.0042 0.0457 0.0274 -0.1044 0.0041 -0.1887 0.0975 0.1763 0.2767 33 FE2 1s -0.0406 -0.0239 -0.2136 0.0188 0.0721 -0.3034 2.0868 -0.8982 -2.2207 -1.9462 34 FE2 1s -0.3450 -0.3589 -3.4614 0.0449 1.4269 -0.6336 -1.5749 6.3164 2.4535 3.1108 35 FE2 1s 0.0805 -0.1765 -2.1445 -0.3131 0.9807 -0.1012 0.2268 1.6505 0.0489 0.2239 36 FE2 2px 0.0020 0.0000 0.0000 -0.0039 -0.0041 0.0042 -0.0013 0.0040 0.0003 -0.0063 37 FE2 2px 0.0147 -0.0003 0.0000 -0.0285 -0.0301 0.0307 -0.0097 0.0292 0.0022 -0.0462 38 FE2 2px 0.0060 0.0059 -0.0009 0.0062 -0.0164 0.0231 -0.0070 0.0195 -0.0017 -0.0267 39 FE2 2px -0.3142 -0.3521 0.0059 -0.0497 0.3663 -0.4148 0.1834 -0.4872 0.0423 0.6430 40 FE2 2px 1.1372 -0.3987 0.1151 -1.4860 -0.6311 -0.4522 -0.2231 0.0777 0.1933 -0.3582 41 FE2 2pz 0.0014 0.0008 -0.0023 -0.0026 0.0111 0.0027 -0.0013 -0.0019 0.0030 -0.0047 42 FE2 2pz 0.0101 0.0062 -0.0169 -0.0190 0.0819 0.0200 -0.0098 -0.0142 0.0222 -0.0350 43 FE2 2pz 0.0091 0.0044 -0.0025 -0.0005 0.0152 0.0054 0.0159 -0.0475 -0.0120 -0.0083 44 FE2 2pz -0.1783 -0.1186 0.1080 0.1072 -0.7482 -0.2313 -0.1443 1.1570 -0.1622 0.6210 45 FE2 2pz 0.1276 -0.1022 -2.9985 -0.5481 2.0194 0.1656 -1.1513 2.4777 0.5852 0.6242 46 FE2 3d0 -0.0042 0.0045 0.0761 0.0059 0.0144 0.0015 0.0201 -0.0158 0.0342 0.0008 47 FE2 3d0 0.0014 0.0071 0.0364 0.0022 0.0720 -0.0054 0.0512 -0.0002 -0.0434 -0.0056 48 FE2 3d0 -0.0546 -0.1314 -0.5045 -0.3074 -0.8554 0.1785 -1.2135 1.0866 0.3425 0.0798 49 FE2 3d1+ -0.0041 0.0500 0.0002 0.0079 0.0036 -0.0111 0.0049 -0.0055 -0.0010 0.0169 50 FE2 3d1+ -0.0343 -0.0002 -0.0033 0.0094 -0.0025 0.0077 -0.0009 0.0027 0.0029 -0.0141 51 FE2 3d1+ 0.0656 -0.3197 0.0551 -0.2577 0.0360 -0.0700 -0.1010 0.0483 0.0171 -0.1393 52 FE2 3d2+ 0.0494 -0.0300 0.0042 -0.0103 -0.0012 -0.0085 -0.0072 0.0024 -0.0031 -0.0021 53 FE2 3d2+ -0.0144 -0.0306 0.0038 -0.0048 -0.0009 0.0102 -0.0113 0.0116 0.0011 -0.0136 54 FE2 3d2+ 0.3506 0.3417 -0.0670 0.0910 -0.0244 -0.2170 0.1480 -0.1958 0.0529 0.2235 55 FE2 4f0 -0.0008 0.0003 0.0021 0.0005 0.0006 -0.0003 0.0015 -0.0001 -0.0014 -0.0004 56 FE2 4f1+ -0.0012 0.0004 0.0002 -0.0020 -0.0012 0.0008 0.0001 0.0003 0.0000 0.0001 57 FE2 4f2+ 0.0013 -0.0013 0.0005 -0.0015 -0.0007 0.0006 0.0002 0.0001 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0014 0.0004 0.0000 -0.0001 0.0001 -0.0002 -0.0008 0.0008 59 H1 1s -0.0281 -0.0498 -0.0153 0.0032 -0.0106 0.0144 0.0346 -0.0133 -0.0753 -0.0003 60 H1 1s 0.2856 0.3085 0.0529 -0.1438 -0.1232 -0.1090 0.1270 0.0779 -0.2665 -0.1988 61 H23 1s 0.0040 0.0404 -0.0252 0.0040 -0.0516 -0.0486 0.0273 0.0030 -0.1380 -0.0479 62 H23 1s -0.1931 -0.2820 0.0502 0.1159 0.1554 0.0479 0.3954 -0.1119 -0.5452 -0.2495 63 O1 1s -0.0441 -0.0422 -0.0008 0.0277 0.0133 -0.0096 0.0537 -0.0267 -0.0275 0.0050 64 O1 1s 0.0541 0.0378 0.0200 -0.0531 -0.0418 0.0546 -0.1440 0.0990 0.0876 -0.0069 65 O1 2px 0.0692 0.1208 0.0292 -0.0101 0.0426 -0.0504 0.0090 0.0006 0.0599 -0.0735 66 O1 2px 0.0218 0.1273 0.0337 0.0095 0.0316 -0.0828 -0.0504 0.0007 0.1761 -0.0957 67 O1 2px -1.4412 -1.7052 -0.2091 0.7064 0.0237 0.3502 0.3869 -0.4176 -0.6362 1.0042 68 O1 2pz -0.0180 0.0136 0.0524 0.0536 0.0898 0.0301 -0.0146 0.0290 -0.0643 -0.0420 69 O1 2pz -0.0175 0.0128 0.0791 0.0557 0.2148 0.0369 -0.0132 0.0453 -0.1196 -0.0230 70 O1 2pz 0.2533 -0.2974 -0.4052 -0.3291 -0.6368 -0.7078 0.5257 -1.0100 0.6517 0.2004 71 O1 3d0 -0.0020 0.0012 0.0002 0.0019 0.0019 -0.0028 0.0003 -0.0027 0.0026 0.0026 72 O1 3d1+ 0.0000 -0.0011 -0.0012 -0.0003 -0.0021 -0.0024 0.0054 -0.0067 -0.0002 -0.0048 73 O1 3d2+ 0.0015 0.0019 -0.0012 -0.0029 -0.0023 -0.0009 0.0017 0.0002 -0.0098 -0.0047 74 O23 1s 0.0120 0.0363 0.0099 -0.0241 -0.0421 -0.0137 0.0564 0.0130 -0.0611 -0.0965 75 O23 1s 0.0586 -0.0163 0.0241 0.0633 0.1291 0.0263 -0.1350 -0.0323 0.1603 0.4125 76 O23 2px -0.0850 0.0296 -0.0198 -0.0869 -0.1256 -0.0536 -0.1028 0.0765 -0.0473 -0.0693 77 O23 2px -0.1143 0.0336 -0.0163 -0.1313 -0.1678 -0.0922 -0.1231 0.1286 -0.1422 -0.1595 78 O23 2px -0.0876 -0.1624 -0.1293 1.3469 1.9039 0.3493 1.0448 -1.4782 0.4444 1.4880 79 O23 2py 0.1006 0.1003 -0.0412 0.0609 -0.0769 -0.0748 -0.0409 0.0226 -0.0880 0.1303 80 O23 2py 0.0858 0.1186 -0.0384 0.0980 0.0191 -0.1209 0.0285 -0.0023 -0.2706 0.1987 81 O23 2py -1.0290 -1.5696 0.2165 -0.3025 0.9786 0.8346 -0.1531 -0.2192 1.1224 -0.8514 82 O23 2pz 0.0126 -0.0076 0.1060 -0.1093 0.1459 -0.0218 0.0123 0.0182 -0.0825 -0.0488 83 O23 2pz 0.0097 0.0036 0.1604 -0.1720 0.3103 0.0026 -0.0013 0.0641 -0.1565 -0.0447 84 O23 2pz -0.1878 0.3782 -0.8587 1.5258 -0.8677 0.0373 0.6601 -0.7898 0.5914 -0.7279 85 O23 3d2- -0.0028 -0.0039 -0.0028 0.0028 0.0001 -0.0023 0.0045 -0.0032 -0.0160 -0.0031 86 O23 3d1- 0.0016 -0.0035 0.0032 -0.0009 0.0049 -0.0019 -0.0110 0.0061 0.0004 0.0135 87 O23 3d0 0.0022 -0.0010 0.0016 -0.0018 -0.0007 0.0050 -0.0011 -0.0002 0.0039 -0.0013 88 O23 3d1+ -0.0032 0.0043 0.0008 -0.0040 0.0011 0.0061 -0.0020 0.0048 0.0016 0.0095 89 O23 3d2+ -0.0031 -0.0026 0.0017 -0.0013 0.0002 -0.0016 -0.0038 0.0021 0.0101 0.0011 90 N12 1s 0.0071 -0.0017 0.0040 0.0005 0.0137 -0.0036 -0.0010 0.0523 -0.0515 0.0120 91 N12 2px -0.0535 -0.0212 -0.0150 -0.0419 0.0258 -0.2285 0.0265 -0.1281 0.0896 0.0782 92 N12 2px -0.2766 -0.2407 -0.0956 -0.1084 -0.0131 -0.6199 -0.0468 -0.3678 0.3145 0.2467 93 N12 2py 0.0152 0.0034 -0.0240 0.0558 -0.0494 0.1639 0.1016 -0.0311 0.0848 0.0299 94 N12 2py 0.1278 0.1446 -0.1773 0.2831 -0.0744 0.4675 0.2483 -0.1566 0.2350 0.2714 95 N12 2pz -0.0327 -0.0243 0.0360 -0.0236 0.0080 -0.0211 -0.2085 -0.2121 -0.0629 -0.0820 96 N12 2pz -0.0759 -0.0699 0.1242 -0.0943 0.0727 -0.0328 -0.5460 -0.5635 -0.1588 -0.3881 97 N3 1s 0.0004 0.0015 0.0017 -0.0032 0.0104 -0.0096 0.0032 0.0182 -0.0240 0.0162 98 N3 2px 0.0126 0.0157 0.0145 0.0106 0.0105 0.0877 -0.0356 -0.0960 -0.0283 0.0866 99 N3 2px -0.0029 0.0184 0.0851 0.0637 0.1041 0.2333 -0.0023 -0.3096 -0.0910 0.2909 100 N3 2pz 0.0109 0.0325 0.0036 0.0051 -0.0343 0.0749 -0.0519 -0.0894 0.0109 -0.0298 101 N3 2pz 0.0641 0.1103 0.0322 0.0026 -0.0134 0.2055 -0.0950 -0.2264 0.0240 -0.0942 102 N45 1s 0.0031 -0.0115 -0.0007 0.0091 -0.0765 -0.0038 -0.0019 -0.0015 -0.0149 0.0212 103 N45 2px -0.2030 0.1546 0.0336 0.2144 0.0930 -0.0389 -0.0245 0.0258 0.0086 -0.1153 104 N45 2px -0.7318 0.3242 0.0878 0.6058 0.2446 -0.0839 -0.1570 0.0604 0.0203 -0.4242 105 N45 2py 0.1170 -0.1281 0.0904 0.0276 0.0966 -0.0093 0.0218 0.0057 -0.0010 -0.1300 106 N45 2py 0.4584 -0.2878 0.1790 0.0292 0.1444 -0.0674 0.0505 -0.1226 -0.0238 -0.3576 107 N45 2pz 0.0756 -0.0775 0.2622 0.1444 -0.1927 -0.0690 -0.0435 0.0403 0.0588 0.0166 108 N45 2pz 0.1502 -0.2912 0.6796 0.4994 -1.3950 -0.2080 -0.5630 0.5501 0.4146 -0.0324 109 N6 1s -0.0020 0.0061 0.0003 0.0142 -0.0248 -0.0120 0.0059 -0.0132 -0.0126 0.0361 110 N6 2px 0.0147 -0.0354 -0.0438 0.1737 -0.0187 -0.0486 -0.0531 0.0030 0.0035 0.0515 111 N6 2px 0.0305 -0.0788 -0.1007 0.5763 0.0660 -0.2509 -0.0688 -0.0455 0.0198 0.3711 112 N6 2pz -0.1000 0.0688 0.1211 -0.0859 -0.0818 0.0362 0.0554 -0.0260 0.0135 0.0968 113 N6 2pz -0.3018 0.1656 0.3197 -0.2898 -0.4910 0.0758 0.0424 0.0178 0.1066 0.4746 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0498 0.0749 0.0896 0.1108 0.1223 0.1563 0.1610 0.1966 0.2021 0.2185 1 FE1 1s -0.0315 -0.0069 -0.0609 -0.0046 0.0811 -0.0370 0.0260 -0.0028 0.0111 -0.0069 2 FE1 1s -0.0611 -0.0135 -0.1168 0.0005 0.1616 -0.0471 0.0401 0.0066 0.0125 -0.0115 3 FE1 1s -0.1049 -0.0257 -0.2181 -0.0596 0.2601 -0.2434 0.1393 -0.0605 0.0768 -0.0325 4 FE1 1s 0.7574 0.6895 1.7555 1.3724 -0.1023 3.0627 -1.5231 0.0521 -0.3528 0.1549 5 FE1 1s -1.7680 4.4883 5.3965 4.9581 5.9793 -6.0099 3.7264 4.8811 1.8736 -2.2412 6 FE1 1s -0.2278 0.5217 0.5561 0.5357 0.3541 -0.4399 0.3238 0.3524 -0.0395 -0.0983 7 FE1 2px 0.0020 0.0045 -0.0028 0.0026 0.0003 -0.0078 -0.0138 -0.0044 -0.0059 -0.0003 8 FE1 2px 0.0145 0.0324 -0.0203 0.0189 0.0023 -0.0566 -0.1002 -0.0318 -0.0426 -0.0021 9 FE1 2px 0.0152 0.0307 -0.0301 0.0257 -0.0047 -0.0418 -0.0766 -0.0266 -0.0463 -0.0176 10 FE1 2px -0.2279 -0.7819 0.6563 -0.3679 0.1861 0.5054 1.0434 0.3141 0.7625 0.2672 11 FE1 2px -0.5706 0.4494 0.7250 -0.6334 0.3491 -0.4094 -0.8599 0.1279 -0.0578 -0.5426 12 FE1 2pz -0.0009 -0.0004 -0.0026 -0.0022 -0.0010 -0.0120 0.0077 0.0008 -0.0010 -0.0004 13 FE1 2pz -0.0064 -0.0028 -0.0193 -0.0164 -0.0074 -0.0872 0.0557 0.0060 -0.0074 -0.0033 14 FE1 2pz -0.0226 0.0153 0.0016 0.0101 0.0210 -0.0896 0.0561 0.0402 -0.0249 -0.0069 15 FE1 2pz 0.3322 -0.6473 -0.1587 -0.8464 -1.7039 0.9930 -0.8330 -0.6857 0.5753 0.2160 16 FE1 2pz 0.8020 -1.5100 -1.6476 -1.5164 -1.3163 1.4250 -0.9611 -1.4230 -0.1921 0.4676 17 FE1 3d0 -0.0062 0.0185 0.0206 0.0275 0.0557 0.0399 -0.0171 -0.0795 0.0521 -0.0060 18 FE1 3d0 0.0065 0.0540 0.0716 0.0543 0.0514 0.0287 -0.0090 -0.1125 0.0627 -0.0033 19 FE1 3d0 -0.4047 -0.2010 -0.9053 -0.0506 0.3503 -0.3424 0.3926 2.7214 -2.1615 0.0695 20 FE1 3d1+ 0.0202 0.0015 -0.0010 -0.0067 0.0022 -0.0327 -0.0451 -0.0060 0.0007 -0.0322 21 FE1 3d1+ 0.0215 0.0127 0.0014 -0.0297 0.0065 0.0063 0.0287 0.0098 0.0454 -0.0242 22 FE1 3d1+ -0.2663 -0.1060 0.0016 0.1029 -0.0908 0.1535 0.0508 -0.0636 -0.1780 -0.3322 23 FE1 3d2+ 0.0077 0.0180 -0.0021 0.0002 -0.0003 0.0108 0.0295 0.0179 0.0453 0.0007 24 FE1 3d2+ 0.0267 0.0130 -0.0048 0.0164 0.0019 -0.0229 -0.0043 0.0153 0.0375 0.0508 25 FE1 3d2+ -0.5394 -0.1851 0.1036 -0.1107 -0.0504 0.0467 -0.3470 -0.0734 -0.6589 -0.1910 26 FE1 4f0 -0.0012 0.0009 -0.0003 0.0011 0.0018 0.0008 0.0005 0.0016 -0.0009 -0.0001 27 FE1 4f1+ -0.0021 0.0005 0.0000 0.0005 -0.0012 0.0002 -0.0003 -0.0004 0.0002 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0002 -0.0003 0.0003 0.0004 0.0009 0.0009 0.0011 0.0018 29 FE1 4f3+ -0.0002 -0.0004 -0.0006 0.0006 0.0016 0.0017 -0.0012 -0.0009 0.0007 0.0000 30 FE2 1s -0.0162 0.0192 0.0202 0.0280 0.0094 0.0141 -0.0045 -0.0185 -0.0077 0.0055 31 FE2 1s -0.0362 0.0396 0.0436 0.0648 0.0303 0.0441 -0.0195 -0.0457 -0.0082 0.0128 32 FE2 1s -0.0419 0.0648 0.0604 0.0637 -0.0193 -0.0234 0.0332 -0.0317 -0.0641 0.0141 33 FE2 1s 0.2659 -0.2683 -0.3102 0.0807 1.2729 1.8110 -1.2190 -0.9036 1.4646 -0.1268 34 FE2 1s 0.8514 -4.6947 -6.4245 -5.4639 -5.6694 4.1628 -2.7203 -4.2634 -2.2703 2.1715 35 FE2 1s 0.4219 -0.5050 -0.3760 -0.5875 -0.6890 0.2999 -0.2305 -0.5587 0.0295 0.1280 36 FE2 2px 0.0013 -0.0109 -0.0007 0.0166 -0.0018 -0.0015 0.0004 -0.0034 -0.0031 -0.0027 37 FE2 2px 0.0099 -0.0805 -0.0052 0.1226 -0.0132 -0.0108 0.0030 -0.0255 -0.0231 -0.0199 38 FE2 2px -0.0105 -0.0534 -0.0045 0.0661 -0.0150 -0.0065 -0.0074 -0.0125 -0.0111 -0.0412 39 FE2 2px 0.2616 1.2815 -0.1888 -1.3104 0.1781 0.1540 0.0359 0.2056 0.1628 0.7608 40 FE2 2px 0.9922 0.0980 -0.3840 0.4942 -0.0176 0.4752 0.8500 -0.0452 -0.0359 -0.0443 41 FE2 2pz -0.0006 -0.0001 -0.0013 0.0038 0.0120 0.0097 -0.0058 0.0045 0.0036 -0.0022 42 FE2 2pz -0.0042 -0.0009 -0.0094 0.0284 0.0886 0.0720 -0.0432 0.0333 0.0269 -0.0165 43 FE2 2pz -0.0100 0.0379 0.0365 0.0560 0.0707 0.0251 -0.0068 0.0182 -0.0027 -0.0075 44 FE2 2pz 0.2366 -0.6084 -0.4404 -0.8939 -1.3505 0.2816 -0.3613 -1.5153 0.6795 0.2656 45 FE2 2pz 0.6175 -1.4982 -1.6944 -1.7363 -1.9038 1.1722 -0.8119 -1.2907 -0.3956 0.5486 46 FE2 3d0 -0.0102 0.0219 0.0058 0.0215 0.0460 0.0093 0.0062 -0.0512 -0.0026 0.0035 47 FE2 3d0 0.0171 0.0265 0.0209 0.0205 0.0150 0.0445 -0.0116 -0.0542 0.0016 0.0052 48 FE2 3d0 0.1006 -1.1100 -0.4696 -1.0388 -1.2796 -0.2303 -0.4581 0.6917 1.1509 -0.1679 49 FE2 3d1+ -0.0148 0.0126 0.0167 -0.0432 0.0153 0.0049 -0.0061 -0.0185 -0.0477 0.0322 50 FE2 3d1+ 0.0013 -0.0373 -0.0150 0.0461 -0.0067 0.0052 -0.0030 -0.0235 -0.0488 0.0057 51 FE2 3d1+ 0.3536 0.2710 0.0849 0.1398 0.0676 -0.3027 -0.1081 0.6024 1.3430 0.4041 52 FE2 3d2+ 0.0021 0.0244 0.0112 -0.0111 0.0028 -0.0254 -0.0246 0.0285 0.0853 -0.0243 53 FE2 3d2+ 0.0212 0.0068 -0.0082 0.0322 -0.0112 -0.0298 -0.0284 0.0282 0.0553 0.0332 54 FE2 3d2+ -0.1293 -0.3843 -0.1782 -0.1171 0.0324 0.7274 0.7970 -0.7117 -1.9088 0.4721 55 FE2 4f0 0.0006 0.0006 0.0009 0.0011 -0.0004 -0.0006 0.0008 0.0007 -0.0013 0.0002 56 FE2 4f1+ -0.0001 -0.0001 -0.0010 0.0016 -0.0010 0.0001 0.0000 -0.0004 0.0003 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0010 0.0014 -0.0008 0.0003 -0.0003 -0.0007 -0.0011 -0.0028 58 FE2 4f3+ 0.0001 0.0011 0.0007 0.0019 0.0021 0.0019 -0.0012 -0.0002 0.0011 -0.0003 59 H1 1s -0.0080 0.0028 -0.0028 -0.0248 -0.0879 -0.0246 0.0305 0.0305 -0.0016 -0.1559 60 H1 1s 0.0666 0.0227 0.0602 -0.2692 -0.8216 -0.2534 0.4924 0.0957 -0.1530 -2.1538 61 H23 1s 0.0633 -0.0213 0.0347 -0.0400 -0.1121 -0.0834 0.0245 0.0600 -0.0586 0.1686 62 H23 1s 0.4298 -0.0726 0.3694 -0.2824 -0.9576 -1.1221 0.3015 0.3018 -0.3496 2.1955 63 O1 1s 0.0085 0.0041 0.0229 -0.0446 -0.0766 -0.0178 0.0547 -0.0046 0.0207 -0.0229 64 O1 1s 0.0081 -0.0917 -0.1515 0.5010 0.4187 0.1625 -0.5816 -0.0707 -0.0461 0.1822 65 O1 2px 0.0537 0.0154 0.0454 -0.0426 -0.0036 -0.0185 0.0000 0.0062 0.0399 0.2175 66 O1 2px 0.0978 -0.0092 0.0486 -0.1322 0.0681 -0.0474 0.0068 0.1314 0.1395 0.7114 67 O1 2px -0.2977 -0.3024 -0.4333 0.5269 0.6695 0.5032 -0.8560 0.2802 0.4859 1.7302 68 O1 2pz -0.0563 -0.0045 0.0387 -0.0778 0.0769 -0.0838 -0.0269 0.0255 -0.0291 0.0013 69 O1 2pz -0.0998 0.0117 0.1803 -0.1465 0.1692 -0.1957 -0.0656 0.0759 -0.0780 0.0230 70 O1 2pz 0.9072 0.7791 -3.0017 -0.3586 -0.8149 1.4341 0.4264 -0.7362 -1.7012 0.8925 71 O1 3d0 -0.0001 -0.0006 0.0011 -0.0018 0.0081 0.0141 -0.0011 -0.0037 -0.0063 0.0067 72 O1 3d1+ 0.0010 0.0064 -0.0143 -0.0043 0.0026 -0.0033 -0.0010 -0.0020 0.0001 -0.0006 73 O1 3d2+ 0.0017 -0.0007 0.0002 -0.0021 -0.0079 0.0022 -0.0018 0.0050 -0.0052 -0.0160 74 O23 1s 0.0615 0.0054 0.0645 -0.0069 -0.1220 -0.0965 0.0124 -0.0647 -0.0360 0.0341 75 O23 1s -0.2499 0.0477 -0.1637 -0.0922 0.8197 1.0155 -0.1162 0.2795 0.2651 -0.2555 76 O23 2px 0.0657 0.0101 0.0310 -0.0103 0.1136 0.0293 -0.0253 -0.0517 -0.1839 0.0582 77 O23 2px 0.1796 0.0554 0.1545 -0.0791 0.2098 0.1079 0.0122 -0.1797 -0.4297 0.1884 78 O23 2px -1.4189 -0.9475 -0.4990 0.7425 -1.4762 -0.8863 0.2700 -0.8340 -1.3763 1.4062 79 O23 2py -0.0206 0.0211 -0.0262 0.0117 0.0787 -0.0087 0.0060 0.1104 0.1413 0.2051 80 O23 2py 0.0553 0.1333 0.0956 0.0528 0.1128 -0.0746 0.0237 0.1516 0.4516 0.6919 81 O23 2py 0.7922 0.5798 0.6397 -0.6007 -0.9397 -1.8287 0.6683 -0.1035 0.8477 1.3231 82 O23 2pz 0.0547 0.0014 -0.1186 0.0785 0.0545 -0.0563 0.1390 0.0764 -0.0101 -0.0321 83 O23 2pz 0.1500 0.0911 -0.1435 0.2302 0.0610 -0.1038 0.3052 0.2015 -0.0547 -0.0870 84 O23 2pz -1.6613 -2.4694 -1.2327 -1.8096 -0.2266 0.8905 -1.5088 -0.6061 -1.2348 0.4719 85 O23 3d2- 0.0073 -0.0021 0.0030 -0.0114 -0.0099 0.0035 0.0023 0.0204 0.0081 0.0152 86 O23 3d1- 0.0064 0.0138 0.0078 0.0019 -0.0107 0.0025 -0.0115 0.0038 -0.0009 -0.0027 87 O23 3d0 -0.0003 0.0017 -0.0003 0.0105 0.0124 0.0143 -0.0157 -0.0027 0.0151 -0.0087 88 O23 3d1+ 0.0062 0.0003 0.0031 0.0080 -0.0068 0.0091 0.0083 0.0012 -0.0064 0.0019 89 O23 3d2+ 0.0005 0.0082 0.0032 -0.0095 0.0103 0.0031 0.0096 0.0006 0.0184 -0.0088 90 N12 1s -0.0002 -0.0127 -0.0542 -0.0216 0.0292 -0.0477 -0.0322 -0.0291 -0.0148 0.0035 91 N12 2px 0.1422 -0.1908 0.1210 0.0453 0.0033 -0.0438 -0.0806 0.0307 0.0116 -0.0420 92 N12 2px 0.5718 -0.8633 0.4688 0.1217 -0.0571 -0.0257 -0.3060 0.5145 0.1700 -0.1424 93 N12 2py 0.0978 0.0679 0.0598 -0.0094 -0.0563 0.0857 -0.0162 0.0697 -0.0743 0.0339 94 N12 2py 0.1916 0.0656 0.1348 -0.1870 -0.4320 0.9594 0.1053 0.9094 -0.6402 0.0327 95 N12 2pz -0.1220 0.0528 0.0051 0.0464 -0.1266 0.0557 0.0049 -0.1534 0.0472 0.0871 96 N12 2pz -0.3269 0.1772 0.2105 0.0983 -0.7715 0.8234 0.1208 -1.4556 1.0037 0.3811 97 N3 1s -0.0045 -0.0201 -0.0270 -0.0067 0.0078 0.0164 0.0562 -0.0031 0.0150 0.0018 98 N3 2px 0.1515 -0.0869 -0.0331 -0.0441 0.0689 -0.0562 0.0049 -0.0501 0.0265 -0.0097 99 N3 2px 0.4615 -0.3805 0.0250 -0.2104 0.4457 -0.2540 0.4724 -0.5122 0.5153 -0.1628 100 N3 2pz 0.0759 0.0064 0.0739 -0.0396 -0.0055 0.0078 -0.0527 -0.0923 0.0294 -0.0595 101 N3 2pz 0.2662 0.0391 0.2951 -0.1145 -0.1353 0.0078 -0.6763 -0.7115 0.1575 -0.1321 102 N45 1s 0.0102 0.0053 0.0290 0.0624 -0.0005 -0.0184 0.0383 -0.0137 -0.0022 0.0159 103 N45 2px 0.1030 0.0462 -0.1346 0.0299 -0.0462 -0.0019 -0.0546 0.0599 0.0952 -0.0494 104 N45 2px 0.4582 0.3853 -0.5931 0.2275 -0.1906 -0.2043 -0.5148 0.7069 1.1646 -0.3917 105 N45 2py 0.0125 -0.0904 -0.0195 -0.1395 0.0181 0.0562 -0.0186 0.0398 -0.0001 0.0218 106 N45 2py -0.1763 -0.3912 -0.0347 -0.9231 0.2642 0.5010 -0.0726 0.2691 -0.5615 0.0353 107 N45 2pz 0.0403 -0.0176 -0.0552 -0.0073 -0.0253 0.0560 -0.0072 0.0230 -0.0421 -0.0413 108 N45 2pz 0.2358 -0.7885 -0.6632 -0.2938 -0.7128 0.2979 -0.0550 0.0868 -0.1215 -0.0918 109 N6 1s -0.0203 0.0361 0.0245 -0.0283 0.0027 -0.0185 -0.0114 -0.0047 0.0023 -0.0152 110 N6 2px 0.0215 0.0711 0.0329 0.0070 0.0153 -0.0116 0.0255 -0.0225 -0.0396 0.0262 111 N6 2px 0.0564 0.5165 0.1579 -0.2990 0.0407 -0.0238 0.1734 -0.3980 -0.3796 0.0183 112 N6 2pz -0.0970 -0.0444 -0.0124 -0.0262 -0.0298 -0.0094 -0.0514 0.0436 0.0300 0.0653 113 N6 2pz -0.4048 -0.1960 -0.1305 -0.6039 -0.3434 -0.1554 -0.4423 0.3416 0.5855 0.1372 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2631 0.2801 0.3052 0.3466 0.3719 0.3823 0.6475 0.7132 0.7863 0.7965 1 FE1 1s -0.0034 0.0020 0.0184 -0.0119 0.0853 0.0477 0.0329 -0.0031 0.0014 -0.0081 2 FE1 1s -0.0023 -0.0017 0.0390 -0.0210 0.1543 0.0850 0.0974 -0.0074 -0.0047 -0.0057 3 FE1 1s -0.0319 0.0309 0.0560 -0.0553 0.3797 0.2171 -0.0038 -0.0078 0.0431 -0.0771 4 FE1 1s 0.4193 -0.3936 0.0556 0.3398 -2.3629 -2.0829 0.3698 0.0428 -0.9189 -0.2237 5 FE1 1s -2.1148 3.2891 0.7916 1.9467 -5.5824 11.8610 2.0372 -0.2975 4.0249 2.1023 6 FE1 1s -0.0590 0.1915 -0.3155 0.1847 -0.4304 0.6906 -0.0576 -0.0380 0.0609 -0.0156 7 FE1 2px 0.0012 -0.0008 0.0001 -0.0178 -0.0034 0.0037 0.0022 0.0038 -0.0120 0.0083 8 FE1 2px 0.0086 -0.0062 0.0005 -0.1302 -0.0247 0.0272 0.0164 0.0280 -0.0896 0.0624 9 FE1 2px 0.0350 -0.0007 0.0019 -0.1392 -0.0266 0.0201 -0.0080 -0.0157 0.0555 -0.0425 10 FE1 2px -1.0638 -0.6738 -0.0820 2.2155 0.4455 -0.3202 0.0734 0.3679 -0.2330 0.1838 11 FE1 2px 0.1105 0.4371 -0.0460 1.0540 0.2863 -0.5260 -0.1134 -0.3322 0.3525 -0.2491 12 FE1 2pz -0.0014 0.0015 -0.0037 0.0025 -0.0172 0.0023 0.0126 -0.0007 -0.0093 -0.0035 13 FE1 2pz -0.0103 0.0107 -0.0273 0.0185 -0.1261 0.0170 0.0936 -0.0052 -0.0695 -0.0264 14 FE1 2pz -0.0093 0.0101 -0.0422 0.0297 -0.1687 -0.0353 -0.0666 0.0076 0.0529 0.0716 15 FE1 2pz 0.0114 -0.0677 1.4639 -0.5809 3.2298 0.9004 0.4932 -0.0911 0.3652 -0.2267 16 FE1 2pz 0.3704 -0.7187 0.1545 -0.5455 1.3656 -2.7331 -0.5400 0.1113 -0.7269 -0.4782 17 FE1 3d0 -0.0065 0.0232 -0.0580 0.0250 -0.0625 0.0562 -0.1452 0.0160 0.1646 0.2773 18 FE1 3d0 0.0008 0.0206 -0.0871 0.0037 0.0151 0.0268 0.2000 -0.0211 -0.2323 -0.4083 19 FE1 3d0 0.3712 -0.9119 -0.5956 -0.2351 -0.5843 -3.0965 -1.2852 0.2351 -0.9294 0.3632 20 FE1 3d1+ 0.0852 0.0045 0.0047 0.0119 -0.0025 0.0037 -0.0111 -0.0225 0.1261 -0.1255 21 FE1 3d1+ 0.0867 -0.0138 0.0008 0.0521 0.0160 -0.0147 0.0555 0.0824 -0.4025 0.3357 22 FE1 3d1+ -1.5720 1.0862 -0.0896 -2.3175 -0.2287 -0.1558 -0.1296 -0.4981 0.6524 -0.4782 23 FE1 3d2+ 0.0638 -0.0772 -0.0037 -0.0053 -0.0100 -0.0008 0.0011 0.0525 -0.0213 -0.0015 24 FE1 3d2+ 0.0943 -0.0922 0.0052 -0.0059 -0.0146 0.0368 -0.0249 -0.1066 0.1553 -0.0664 25 FE1 3d2+ -2.0924 2.1402 -0.0135 0.6216 0.3987 -0.5314 0.0387 -0.2988 -0.1500 -0.0168 26 FE1 4f0 0.0003 -0.0006 -0.0026 -0.0007 0.0024 -0.0008 -0.0036 0.0005 0.0020 0.0040 27 FE1 4f1+ -0.0001 0.0005 -0.0003 -0.0032 -0.0003 -0.0007 -0.0005 0.0007 0.0013 -0.0018 28 FE1 4f2+ -0.0003 0.0012 0.0001 0.0040 0.0010 -0.0004 0.0003 0.0006 -0.0007 0.0002 29 FE1 4f3+ 0.0009 -0.0007 0.0007 -0.0004 0.0033 0.0004 0.0004 -0.0001 -0.0006 -0.0011 30 FE2 1s 0.0061 0.0015 -0.0947 -0.0003 0.0020 -0.0239 0.0108 0.0016 -0.0037 0.0032 31 FE2 1s 0.0117 0.0053 -0.1999 -0.0027 0.0086 -0.0632 0.0722 0.0033 0.0269 0.0362 32 FE2 1s 0.0261 -0.0052 -0.3286 0.0073 -0.0123 -0.0340 -0.1798 0.0070 -0.1694 -0.1131 33 FE2 1s -0.1600 0.2673 2.5742 0.1363 -0.2962 0.9049 1.8451 -0.1729 1.0289 0.1341 34 FE2 1s 1.8928 -3.2394 -0.6683 -2.0444 5.4850 -11.7959 -2.4487 0.3445 -4.1101 -2.0586 35 FE2 1s 0.0849 -0.1900 0.0812 -0.1866 0.6592 -0.6436 -0.1520 0.0398 -0.0543 -0.0019 36 FE2 2px -0.0105 -0.0108 -0.0006 0.0124 0.0028 -0.0010 -0.0001 -0.0187 -0.0034 0.0020 37 FE2 2px -0.0784 -0.0802 -0.0045 0.0928 0.0206 -0.0075 -0.0007 -0.1419 -0.0258 0.0153 38 FE2 2px -0.0485 -0.0354 -0.0014 0.0617 0.0106 -0.0041 0.0020 0.0959 0.0156 -0.0111 39 FE2 2px 0.7509 0.2787 0.0275 -1.9178 -0.4320 0.3206 -0.0618 -0.4274 0.1997 -0.1161 40 FE2 2px 0.8385 0.7804 0.0464 -0.6671 -0.0918 -0.0548 0.0394 0.6432 -0.0957 0.1179 41 FE2 2pz -0.0001 0.0026 -0.0120 0.0027 -0.0046 0.0154 -0.0237 0.0008 -0.0073 -0.0003 42 FE2 2pz -0.0011 0.0194 -0.0892 0.0204 -0.0345 0.1155 -0.1793 0.0063 -0.0554 -0.0026 43 FE2 2pz 0.0069 0.0084 -0.1416 0.0108 -0.0327 -0.0005 0.0937 -0.0045 0.0054 -0.0262 44 FE2 2pz -0.1111 -0.0905 3.1008 -0.3771 1.5151 -0.1927 0.4428 -0.0688 0.2686 -0.2109 45 FE2 2pz 0.4630 -0.7984 -0.0741 -0.5412 1.6853 -2.8065 -0.1097 0.0677 -0.3440 -0.0604 46 FE2 3d0 0.0126 -0.0200 0.0738 -0.0204 0.1283 -0.0802 -0.1326 0.0253 0.2142 0.3198 47 FE2 3d0 0.0135 -0.0048 -0.0725 0.0045 -0.0138 0.0635 0.2539 -0.0529 -0.4714 -0.6939 48 FE2 3d0 -0.6867 0.8011 1.8758 0.1228 -0.5573 2.9825 0.4745 -0.0876 1.8669 1.3343 49 FE2 3d1+ 0.0078 -0.0510 0.0048 -0.0144 -0.0129 0.0378 -0.0039 -0.1975 -0.0727 0.1459 50 FE2 3d1+ -0.0231 -0.0269 0.0012 0.0415 0.0037 0.0130 0.0153 0.6560 0.2106 -0.3377 51 FE2 3d1+ -0.2440 1.6575 -0.1264 -1.7679 -0.0102 -0.7255 -0.0888 -1.0663 -0.1087 0.2466 52 FE2 3d2+ -0.0424 -0.0159 -0.0149 -0.0132 0.0169 -0.0695 -0.0110 -0.0467 0.0730 -0.1973 53 FE2 3d2+ -0.0434 0.0063 0.0015 0.0088 -0.0172 0.0661 0.0279 0.2468 -0.1351 0.4128 54 FE2 3d2+ 1.7385 0.2126 0.2554 0.0186 -0.2666 0.8124 0.0267 -0.0799 -0.0212 -0.3144 55 FE2 4f0 0.0004 -0.0001 -0.0002 0.0002 -0.0038 -0.0035 0.0008 -0.0002 -0.0040 -0.0035 56 FE2 4f1+ 0.0000 -0.0018 0.0001 0.0025 0.0005 -0.0008 0.0000 0.0020 0.0007 -0.0009 57 FE2 4f2+ -0.0024 -0.0024 -0.0003 0.0017 0.0002 0.0002 0.0000 0.0015 -0.0004 0.0006 58 FE2 4f3+ -0.0002 0.0004 -0.0027 0.0002 -0.0003 0.0008 0.0004 -0.0003 0.0001 0.0000 59 H1 1s 0.0560 0.0219 -0.0397 -0.0138 0.0111 -0.0177 0.0787 0.0748 0.0462 -0.1594 60 H1 1s 0.8481 0.7344 -1.0315 0.0115 1.0138 0.2264 -0.3395 -0.0819 -0.0390 0.2805 61 H23 1s -0.0585 -0.0279 -0.0751 -0.0047 0.0126 0.0616 0.1749 -0.0982 -0.1951 -0.0458 62 H23 1s -0.7158 -0.6887 -2.1627 -0.3792 1.8256 1.0353 -0.7032 0.1486 0.2526 0.0760 63 O1 1s 0.0414 0.0542 0.0083 0.0394 -0.0177 -0.0332 -0.0193 0.0150 0.0124 0.0019 64 O1 1s -0.5198 -0.8772 0.0835 -0.4562 -0.1128 0.1712 -0.0225 0.1520 0.0986 -0.1981 65 O1 2px -0.0559 -0.0614 0.1507 0.0096 -0.1701 -0.0854 0.0735 0.0508 0.0277 -0.0714 66 O1 2px -0.1500 -0.1126 0.4705 0.1299 -0.4821 -0.1907 0.0068 0.0784 0.1096 0.0311 67 O1 2px -1.2710 -1.9071 1.0037 -0.4989 -1.1760 0.0877 0.2608 0.0550 0.0922 0.0926 68 O1 2pz 0.0880 0.0235 0.1116 -0.1573 0.0605 0.0427 0.0153 0.0528 -0.0203 0.0351 69 O1 2pz 0.2448 0.0720 0.2536 -0.5150 0.1443 0.0412 0.0559 0.0383 0.0565 -0.0041 70 O1 2pz 2.2126 -1.5786 -0.7870 -0.7422 0.3319 -2.4644 -0.8274 0.6125 -1.6784 -0.5904 71 O1 3d0 -0.0037 0.0078 0.0028 0.0034 0.0051 0.0055 -0.0230 -0.0008 0.0162 0.0448 72 O1 3d1+ -0.0001 0.0025 0.0102 -0.0087 0.0134 0.0002 0.0095 0.0230 -0.0015 0.0059 73 O1 3d2+ -0.0010 -0.0045 0.0028 -0.0063 -0.0088 -0.0031 0.0223 0.0175 0.0058 -0.0480 74 O23 1s -0.0440 -0.0566 0.0029 -0.0266 -0.0582 -0.0390 -0.0386 -0.0077 -0.0030 0.0252 75 O23 1s 0.5398 0.8607 0.2981 0.4375 0.1403 -0.1708 0.0066 -0.1558 -0.2897 -0.0778 76 O23 2px -0.1145 -0.0112 -0.1579 -0.0525 0.1585 0.1260 -0.0615 -0.0868 -0.1251 0.1831 77 O23 2px -0.2442 0.0870 -0.4701 -0.0820 0.4784 0.2785 -0.0219 0.1479 0.1860 -0.2921 78 O23 2px -1.3567 -0.5796 -0.9696 -0.4715 0.7028 1.2700 -0.2105 -0.2671 -0.2756 -0.1988 79 O23 2py 0.0319 -0.0455 -0.2755 -0.0219 0.2888 0.1363 -0.1589 0.1233 0.1619 -0.1104 80 O23 2py 0.0898 -0.1321 -0.8391 -0.0026 0.8504 0.3663 -0.0186 -0.0112 -0.1198 -0.0523 81 O23 2py -0.5469 -1.7813 -2.0535 -0.6386 1.5258 0.6754 -0.4623 0.2213 0.0662 -0.1543 82 O23 2pz -0.0950 -0.0510 0.2192 0.1157 0.2081 0.0397 0.0264 -0.0512 0.0396 -0.0216 83 O23 2pz -0.2647 -0.1537 0.4996 0.3757 0.5345 -0.0169 0.1089 -0.0392 0.1202 -0.0052 84 O23 2pz -0.4493 -1.1086 -2.1210 -0.3432 1.9101 -7.5575 -1.8192 -0.2834 -2.9018 -1.4386 85 O23 3d2- 0.0082 0.0084 0.0053 0.0116 -0.0096 -0.0105 0.0402 -0.0104 -0.0358 -0.0507 86 O23 3d1- -0.0073 0.0135 -0.0169 -0.0079 -0.0280 0.0023 -0.0103 0.0377 -0.0251 0.0071 87 O23 3d0 0.0062 -0.0078 0.0018 -0.0032 0.0112 -0.0058 -0.0483 0.0087 0.0460 0.0485 88 O23 3d1+ 0.0117 -0.0099 -0.0074 0.0141 -0.0181 0.0144 -0.0086 -0.0142 -0.0013 0.0133 89 O23 3d2+ 0.0139 0.0103 -0.0047 0.0086 0.0120 -0.0131 -0.0265 0.0307 0.0548 -0.0299 90 N12 1s 0.0125 0.0185 -0.0051 0.0494 -0.0075 -0.0179 0.0544 0.0176 -0.0875 0.0384 91 N12 2px 0.0804 -0.0675 -0.0177 0.0516 -0.0401 -0.0810 -0.2179 0.0044 0.1306 0.0014 92 N12 2px 1.1040 -1.2598 0.1161 -0.1352 0.1968 -0.1912 0.1724 0.2877 -0.6674 0.3201 93 N12 2py -0.0452 0.0525 -0.0329 0.0402 -0.0810 -0.1621 -0.4415 -0.0935 0.4971 -0.2000 94 N12 2py -1.0746 0.4018 0.1573 -0.2683 0.5957 -0.8565 0.1843 0.0856 -0.7528 0.1952 95 N12 2pz 0.0699 0.0163 -0.0265 0.0869 -0.0590 -0.0474 -0.2263 -0.0922 0.3028 -0.1671 96 N12 2pz 0.3588 -0.2623 -0.0211 0.4435 0.2408 0.7913 0.7926 0.1396 -0.5557 0.1141 97 N3 1s -0.0090 -0.0228 -0.0054 -0.0457 -0.0217 0.0008 0.0075 -0.0223 0.0511 -0.0413 98 N3 2px -0.0233 0.0368 0.0180 0.0199 0.0411 0.0765 0.1331 -0.0739 0.1242 -0.1398 99 N3 2px -0.6364 0.2851 -0.1368 0.0628 -0.1851 0.3429 0.1177 0.1241 -0.1903 0.2751 100 N3 2pz -0.0566 -0.0083 -0.0371 -0.0773 -0.0379 -0.0904 -0.1044 0.1533 -0.2779 0.2253 101 N3 2pz -0.2777 0.5890 -0.0082 -0.2610 0.1630 0.2658 0.3351 -0.3569 0.5046 -0.5136 102 N45 1s 0.0196 0.0421 0.0234 -0.0276 0.0014 -0.0195 0.0763 -0.0884 0.0367 0.0314 103 N45 2px -0.0295 0.0322 0.0838 -0.0423 -0.0291 0.1325 -0.3118 0.0141 -0.1558 -0.0465 104 N45 2px -0.7743 0.0678 -0.2371 -0.1965 -0.2289 0.1463 0.3693 -0.7276 0.3834 0.4345 105 N45 2py 0.0250 0.0482 0.1634 0.0281 -0.0408 0.2708 -0.5311 0.4882 -0.2064 -0.2124 106 N45 2py 0.4337 -0.1550 -0.1226 0.2698 -0.6286 1.2570 0.6995 -0.5382 0.7755 0.4576 107 N45 2pz -0.0113 -0.0800 -0.1019 0.0025 -0.0140 -0.0317 0.2909 -0.3165 0.1969 0.1365 108 N45 2pz 0.0420 0.0168 0.5720 0.3321 -0.2492 0.9824 -0.6599 0.6711 -0.0703 -0.0261 109 N6 1s -0.0239 -0.0386 0.0107 0.0253 0.0014 0.0035 0.0422 0.0830 0.0353 0.0072 110 N6 2px 0.0496 0.0124 -0.0847 -0.0252 0.0010 -0.0880 0.3355 0.4049 0.2315 0.0482 111 N6 2px 0.2525 -0.5165 0.1414 -0.0594 0.2172 -0.3124 -0.4296 -0.7468 -0.5028 -0.3056 112 N6 2pz 0.0037 0.0876 -0.0477 -0.0291 -0.0020 -0.0367 0.1550 0.2978 0.1060 0.0773 113 N6 2pz -0.3571 0.3054 0.2229 -0.3321 -0.1073 0.2129 -0.3929 -0.6642 -0.1062 0.0511 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8314 0.8895 0.9928 1.0868 1.1535 1.1776 1.2098 1.2138 1.2468 1.2705 1 FE1 1s 0.0021 0.0014 -0.0019 -0.0019 0.0152 -0.0035 -0.0068 -0.0400 0.0003 -0.0192 2 FE1 1s -0.0504 -0.0327 -0.0111 -0.0061 0.0391 -0.0062 -0.0145 -0.0990 -0.0023 -0.0449 3 FE1 1s 0.2525 0.1659 0.0240 0.0015 0.0415 -0.0154 -0.0288 -0.1046 0.0137 -0.0644 4 FE1 1s -1.3477 -1.2161 -0.1431 0.0174 -0.9610 -0.0816 0.2499 0.9334 0.0140 0.1997 5 FE1 1s 2.8156 3.9952 0.4187 0.0082 -1.2364 -0.0847 -0.0561 1.8475 0.2319 1.4449 6 FE1 1s -0.1029 -0.0610 0.0070 -0.0113 0.1486 -0.1331 -0.0083 -0.1749 -0.0289 0.1212 7 FE1 2px -0.0037 0.0125 0.0007 0.0029 0.0012 -0.0007 0.0054 -0.0014 0.0000 0.0046 8 FE1 2px -0.0280 0.0937 0.0055 0.0218 0.0094 -0.0049 0.0410 -0.0108 0.0001 0.0354 9 FE1 2px 0.0024 -0.0453 -0.0005 -0.0096 -0.0010 -0.0103 -0.0250 0.0110 0.0068 -0.0294 10 FE1 2px 0.1466 -0.1068 -0.2101 0.1224 -0.1094 0.3154 -0.1903 -0.1081 0.1034 -0.0393 11 FE1 2px 0.1521 -0.4390 0.1358 0.0186 0.0595 -0.2351 0.2141 0.1262 -0.2330 0.0680 12 FE1 2pz -0.0152 -0.0123 -0.0021 -0.0002 -0.0008 0.0039 0.0017 0.0036 -0.0023 0.0014 13 FE1 2pz -0.1139 -0.0926 -0.0155 -0.0013 -0.0055 0.0299 0.0126 0.0272 -0.0178 0.0107 14 FE1 2pz -0.0099 0.0217 0.0056 0.0020 -0.0137 -0.0077 0.0043 0.0498 0.0098 0.0285 15 FE1 2pz 0.8348 0.5484 0.0722 -0.0309 0.7756 -0.1572 -0.2576 -1.3915 0.0283 -0.5895 16 FE1 2pz 0.1976 -0.2007 -0.0314 0.0215 0.1043 0.2049 -0.0421 -0.2464 -0.0824 -0.2759 17 FE1 3d0 -0.2111 -0.0376 -0.0039 -0.0066 0.0191 -0.0763 -0.0609 -0.3551 -0.0042 -0.1444 18 FE1 3d0 0.3369 0.0710 0.0080 0.0167 -0.1437 0.1536 0.1497 0.8729 0.0117 0.3633 19 FE1 3d0 -1.5112 -1.1032 -0.1595 0.0135 0.2569 0.3751 -0.0345 -0.4435 -0.2225 -0.2860 20 FE1 3d1+ -0.0423 0.0216 -0.3034 -0.0886 -0.0974 0.2734 -0.0562 -0.0571 -0.1372 -0.0026 21 FE1 3d1+ 0.0453 0.0700 0.6243 0.1529 0.2217 -0.6173 0.0861 0.1305 0.3188 -0.0398 22 FE1 3d1+ -0.0278 -0.4386 -0.7678 -0.3145 0.0343 -0.0637 0.2634 0.0599 0.0625 -0.3178 23 FE1 3d2+ -0.0391 0.1107 -0.4043 -0.2384 0.0896 -0.2337 0.0421 0.0632 0.1376 -0.0835 24 FE1 3d2+ 0.1044 -0.2939 0.8476 0.5398 -0.2013 0.5209 -0.0741 -0.1354 -0.3472 0.2507 25 FE1 3d2+ -0.2218 0.2159 -1.1395 -0.6929 0.1235 -0.2749 0.1371 0.0653 0.5083 -0.6737 26 FE1 4f0 -0.0036 -0.0018 -0.0003 0.0001 -0.0024 0.0008 0.0014 0.0065 -0.0001 0.0022 27 FE1 4f1+ -0.0010 0.0007 -0.0009 0.0014 0.0005 -0.0013 0.0003 0.0001 -0.0002 -0.0004 28 FE1 4f2+ -0.0004 0.0014 -0.0019 0.0008 -0.0009 0.0026 0.0014 -0.0011 -0.0016 0.0013 29 FE1 4f3+ 0.0004 -0.0003 0.0002 0.0001 0.0003 -0.0012 -0.0003 -0.0030 0.0004 -0.0024 30 FE2 1s -0.0150 -0.0156 -0.0032 0.0009 -0.0086 0.0120 0.0114 0.0548 -0.0006 0.0189 31 FE2 1s -0.0330 -0.0291 -0.0083 0.0025 -0.0231 0.0354 0.0332 0.1627 0.0044 0.0433 32 FE2 1s -0.0639 -0.0873 -0.0083 0.0008 -0.0096 0.0145 0.0124 0.0438 -0.0312 0.0779 33 FE2 1s 1.0275 0.8439 0.1257 -0.0154 -0.5136 -0.6073 -0.1426 -0.6714 0.2522 -0.4843 34 FE2 1s -2.7016 -3.8021 -0.4296 0.0008 0.7866 -0.0183 -0.0024 -2.1121 -0.3666 -1.3402 35 FE2 1s 0.1079 0.0381 -0.0011 0.0091 0.0662 0.1881 0.0180 0.2381 0.0695 -0.1573 36 FE2 2px -0.0022 0.0069 -0.0064 0.0044 -0.0002 0.0018 0.0068 -0.0009 -0.0042 0.0048 37 FE2 2px -0.0169 0.0523 -0.0487 0.0341 -0.0014 0.0138 0.0527 -0.0067 -0.0321 0.0371 38 FE2 2px 0.0131 -0.0396 0.0278 -0.0526 -0.0022 -0.0031 -0.0457 0.0012 0.0357 -0.0259 39 FE2 2px -0.0892 0.0530 0.0873 0.4937 -0.0240 0.0909 -0.0542 -0.0428 0.1510 -0.0372 40 FE2 2px 0.1747 -0.2041 0.1824 -0.2839 0.0194 -0.0994 -0.1798 0.1219 -0.4795 -0.0687 41 FE2 2pz -0.0095 -0.0056 -0.0005 0.0001 -0.0031 -0.0002 0.0003 0.0016 0.0003 -0.0003 42 FE2 2pz -0.0724 -0.0425 -0.0041 0.0005 -0.0241 -0.0014 0.0020 0.0125 0.0020 -0.0025 43 FE2 2pz 0.0455 0.0157 0.0017 0.0010 -0.0073 0.0132 0.0144 0.0716 -0.0070 0.0477 44 FE2 2pz 0.6583 0.4086 0.0543 -0.0223 0.0788 -0.5110 -0.2571 -1.4802 0.1087 -0.7493 45 FE2 2pz -0.3704 -0.5483 -0.0566 0.0016 0.1773 0.1306 0.0290 -0.0409 0.1565 -0.5896 46 FE2 3d0 -0.1539 -0.0182 -0.0081 0.0046 -0.1502 0.0161 0.0411 0.2160 -0.0106 0.1103 47 FE2 3d0 0.3422 0.0161 0.0144 -0.0143 0.3509 -0.0889 -0.1212 -0.6792 0.0267 -0.3431 48 FE2 3d0 0.7489 1.3511 0.1434 -0.0073 -0.0639 -0.1106 -0.1065 -0.0688 -0.0803 0.5813 49 FE2 3d1+ 0.1604 -0.1754 0.0776 -0.3950 -0.0481 0.1108 -0.0105 -0.0403 0.0707 -0.0487 50 FE2 3d1+ -0.3317 0.3591 -0.1512 0.9641 0.1106 -0.2612 0.0104 0.1106 -0.2128 0.1281 51 FE2 3d1+ 0.3708 -0.6776 -0.2710 -0.2934 -0.0180 0.0691 0.5734 -0.1019 0.2967 -0.3564 52 FE2 3d2+ -0.2686 0.2658 0.2331 -0.2282 -0.0118 0.0227 -0.0930 -0.0032 0.0414 0.0018 53 FE2 3d2+ 0.6402 -0.6883 -0.5392 0.5502 0.0335 -0.0633 0.2349 0.0183 -0.1527 -0.0063 54 FE2 3d2+ -0.8299 1.3727 0.4915 -0.1453 -0.0280 0.0461 -0.8530 0.0407 -0.0271 0.0835 55 FE2 4f0 0.0000 -0.0017 -0.0004 0.0006 -0.0023 0.0015 0.0020 0.0083 0.0000 0.0033 56 FE2 4f1+ 0.0000 -0.0008 -0.0016 -0.0036 -0.0007 0.0017 0.0006 -0.0006 -0.0019 -0.0027 57 FE2 4f2+ 0.0008 -0.0018 0.0015 -0.0032 0.0004 -0.0017 -0.0030 0.0009 0.0000 -0.0010 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0007 0.0011 0.0043 0.0006 0.0020 59 H1 1s 0.0293 -0.1239 -0.0965 0.2484 -0.7911 0.1193 -0.3210 -0.2452 0.6698 -0.3233 60 H1 1s 0.1127 -0.0614 0.3726 -0.7222 1.5014 -0.4461 0.6753 0.5192 -1.4252 0.7336 61 H23 1s 0.0378 0.1306 0.0723 -0.2317 -1.1625 -0.9041 0.3401 0.0977 -0.5909 0.1571 62 H23 1s -0.1581 0.1408 -0.3406 0.6956 2.0180 1.9763 -0.7267 -0.3685 1.1324 -0.2716 63 O1 1s -0.0038 -0.0149 -0.0355 0.1239 -0.0258 0.0638 -0.0163 -0.0306 0.0136 -0.0083 64 O1 1s 0.1133 -0.1016 0.0068 0.0373 -0.2098 -0.0138 -0.0593 -0.0842 0.2499 -0.0220 65 O1 2px -0.0276 0.0028 -0.0618 0.0297 0.2411 0.0259 0.0325 0.0897 -0.2789 0.0715 66 O1 2px -0.0413 -0.0184 -0.1004 0.3571 -0.2486 0.1763 -0.0022 -0.1221 0.1052 -0.0066 67 O1 2px -0.1154 0.0713 -0.2786 0.7297 -0.9136 0.4981 -0.3931 -0.4716 0.9665 -0.3378 68 O1 2pz 0.0126 0.0015 -0.0961 0.0786 0.0109 -0.0680 0.0763 0.1199 0.0264 0.1734 69 O1 2pz 0.1231 0.1370 0.0137 0.1754 0.1385 -0.2175 -0.0517 -0.1761 0.0213 -0.3788 70 O1 2pz -1.5263 -0.8946 0.4701 0.1343 0.1624 0.2344 -0.3416 -0.5221 -0.2244 0.3093 71 O1 3d0 0.0024 -0.0174 0.0214 0.0122 0.0410 -0.0102 0.0207 0.0053 -0.0712 0.0325 72 O1 3d1+ 0.0170 0.0174 -0.0165 0.0506 0.0329 -0.0717 0.0126 -0.0171 0.0220 -0.0220 73 O1 3d2+ 0.0087 -0.0159 -0.0261 0.0510 -0.1108 0.0250 -0.0560 -0.0290 0.0827 -0.0440 74 O23 1s -0.0165 -0.0022 0.0360 -0.1225 0.0190 -0.0865 0.0152 0.0215 -0.0006 -0.0188 75 O23 1s 0.1557 0.1986 0.0012 -0.0284 -0.3566 -0.2195 0.0523 -0.0120 -0.2594 -0.0045 76 O23 2px 0.0897 -0.0266 0.1333 0.1069 -0.1842 -0.1979 -0.0350 0.0231 -0.0218 -0.0355 77 O23 2px -0.0186 -0.0095 -0.1889 0.0213 0.1123 0.2465 -0.0125 -0.0253 -0.1097 0.0977 78 O23 2px -0.6778 1.3795 -0.6735 0.1227 0.5146 0.8099 -0.5028 -0.2478 1.0329 -0.5752 79 O23 2py -0.0866 0.0728 -0.1504 -0.0206 -0.3573 -0.2139 0.0417 -0.0140 -0.2240 -0.0331 80 O23 2py 0.1767 0.0177 -0.0031 0.3948 0.2008 0.3990 0.0278 -0.0561 0.0321 0.1443 81 O23 2py 0.4985 -0.7311 0.0880 0.7493 0.9587 1.0078 -0.1542 -0.1201 0.5001 0.0469 82 O23 2pz -0.0331 -0.0052 0.0896 -0.0794 -0.0810 0.1169 -0.0244 0.2105 -0.0842 0.1782 83 O23 2pz 0.3123 0.2007 0.0304 -0.1739 0.0588 0.1472 -0.1046 -0.5773 0.1204 -0.3970 84 O23 2pz -2.4510 -3.7841 -0.9930 -0.1412 0.5803 -0.1838 0.5496 -0.7799 -0.2697 -0.9454 85 O23 3d2- -0.0012 0.0422 -0.0152 -0.0479 -0.1351 -0.1162 0.0469 0.0232 -0.0720 0.0216 86 O23 3d1- -0.0399 0.0040 0.0221 0.0610 0.0033 -0.0361 0.0211 0.0711 0.0089 0.0364 87 O23 3d0 -0.0464 0.0178 -0.0196 -0.0130 0.0594 0.0455 -0.0292 -0.0368 0.0612 -0.0296 88 O23 3d1+ 0.0100 -0.0291 -0.0815 -0.0022 0.0029 -0.0242 0.0216 0.0455 0.0111 0.0108 89 O23 3d2+ -0.0587 0.0377 -0.0737 0.0139 0.0809 0.0599 -0.0426 -0.0030 0.0231 -0.0169 90 N12 1s -0.0823 -0.0133 -0.0109 -0.0038 -0.0014 0.0122 -0.0013 0.0008 0.0042 -0.0045 91 N12 2px 0.2856 0.1235 0.1712 0.0876 0.0983 -0.2599 -0.2604 0.0223 0.1054 -0.1472 92 N12 2px -0.4377 -0.1465 0.2073 0.1159 0.1024 0.1044 0.1133 -0.1533 -0.1712 0.1654 93 N12 2py 0.5206 0.1261 -0.0618 -0.0824 0.0463 -0.0988 0.2195 -0.2018 -0.0940 0.1376 94 N12 2py -0.8349 -0.4253 -0.4100 -0.1646 0.2288 0.0454 -0.1087 -0.1481 0.2715 -0.4527 95 N12 2pz 0.3003 0.0594 0.1136 0.0284 -0.0854 -0.0705 -0.0386 0.3168 0.1172 -0.0350 96 N12 2pz -0.4990 -0.1013 0.0357 0.0153 -0.0237 -0.1097 -0.0152 -0.1385 0.0481 0.1410 97 N3 1s -0.0247 -0.0723 0.0028 0.0028 0.0069 -0.0187 0.0085 0.0105 -0.0013 0.0052 98 N3 2px -0.1258 -0.2739 -0.0924 -0.0265 -0.1134 0.2114 0.0904 0.0365 -0.2470 0.1451 99 N3 2px 0.2699 0.4540 -0.0975 -0.0832 -0.0001 -0.2850 -0.0117 0.1484 0.3712 -0.1328 100 N3 2pz 0.1900 0.4398 -0.0665 0.0075 -0.1815 0.3952 -0.0395 -0.0852 -0.1971 0.0699 101 N3 2pz -0.2723 -0.7890 -0.0888 -0.0634 0.1202 -0.4500 0.1787 0.1602 0.1143 -0.0540 102 N45 1s 0.0126 0.0530 -0.0095 0.0173 0.0035 0.0011 0.0022 -0.0061 0.0185 -0.0048 103 N45 2px -0.0133 -0.1740 -0.0032 -0.0543 0.0125 -0.0752 -0.7342 0.4382 -0.5771 -0.6717 104 N45 2px 0.3267 0.0584 -0.0680 -0.0523 -0.0125 0.1302 0.8561 -0.2357 0.6249 0.6994 105 N45 2py -0.1251 -0.1720 0.1916 -0.2247 -0.0738 0.2616 0.6890 0.1688 0.2897 -0.2544 106 N45 2py 0.0369 1.0101 0.1308 0.1200 0.0211 -0.0216 -0.7452 0.1082 -0.1032 0.4376 107 N45 2pz 0.0160 0.2574 -0.0154 0.2218 0.0174 0.2474 0.4386 0.5088 0.1206 -0.8023 108 N45 2pz -0.1335 -0.0531 0.0807 -0.0948 0.0536 -0.2427 -0.4556 -0.4766 -0.3964 1.0199 109 N6 1s 0.0258 -0.0094 0.0142 -0.0175 0.0013 -0.0015 -0.0079 0.0032 -0.0100 -0.0065 110 N6 2px 0.1308 -0.0233 0.1931 -0.2278 -0.0102 -0.0048 0.1596 -0.1800 -0.2484 -0.2662 111 N6 2px -0.3723 0.0143 -0.0249 0.0807 -0.0272 0.0494 -0.1693 -0.0750 0.3433 0.1780 112 N6 2pz 0.1038 -0.0524 0.0303 -0.2214 0.0157 0.0667 -0.3678 0.2936 0.2884 0.2480 113 N6 2pz -0.1052 -0.0103 -0.0956 0.0918 0.0074 -0.0214 0.3745 -0.3351 -0.1245 -0.1349 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2767 1.2978 1.3204 1.3267 1.3839 1.4158 1.4445 1.4597 1.6353 2.1141 1 FE1 1s -0.0330 0.0035 0.0017 -0.0038 -0.0069 0.0000 -0.0038 -0.0009 0.0235 0.0340 2 FE1 1s -0.0840 0.0054 -0.0062 0.0099 -0.0257 -0.0036 -0.0396 -0.0050 0.0168 0.1425 3 FE1 1s -0.0789 0.0255 0.0541 -0.1024 0.0208 0.0188 0.1511 0.0124 0.2887 -0.1529 4 FE1 1s 0.1688 -0.1106 -0.3172 0.5693 -0.0417 -0.0595 -0.8142 -0.0608 -1.8584 0.5753 5 FE1 1s 2.3589 -0.3304 -0.0057 0.3040 0.5705 0.2212 4.6898 0.4773 0.5611 3.6166 6 FE1 1s 0.2443 -0.0472 -0.1410 0.2311 0.0622 0.0070 0.1816 0.0155 0.1178 0.3953 7 FE1 2px -0.0001 -0.0001 -0.0075 -0.0024 0.0087 0.0374 -0.0042 -0.0059 0.0001 0.0005 8 FE1 2px -0.0005 -0.0004 -0.0577 -0.0187 0.0665 0.2874 -0.0326 -0.0446 0.0011 0.0038 9 FE1 2px 0.0006 -0.0191 0.0730 0.0223 -0.0424 -0.2490 0.0315 -0.0084 -0.0010 -0.0046 10 FE1 2px 0.1001 0.1177 -0.3464 -0.0843 -0.0417 0.6053 -0.1525 1.1140 0.0145 0.0073 11 FE1 2px -0.1614 0.4072 0.1992 0.0785 -0.2492 0.1007 -0.0082 -0.2044 -0.0149 -0.0051 12 FE1 2pz -0.0009 0.0000 0.0016 -0.0029 -0.0042 0.0016 0.0157 0.0004 0.0177 0.0110 13 FE1 2pz -0.0073 -0.0001 0.0123 -0.0221 -0.0318 0.0126 0.1212 0.0030 0.1378 0.0867 14 FE1 2pz 0.0603 -0.0093 -0.0206 0.0389 0.0296 -0.0091 -0.0721 0.0001 -0.2056 -0.0714 15 FE1 2pz -0.8223 0.1548 0.1711 -0.3733 -0.0116 0.0520 0.3201 0.0143 1.1941 -0.9398 16 FE1 2pz -0.4861 0.1357 0.3570 -0.6213 -0.1690 -0.0480 -0.8968 -0.0830 -0.2262 -1.1745 17 FE1 3d0 -0.2282 0.0371 0.0451 -0.0845 -0.0320 -0.0160 -0.2117 -0.0189 0.0876 -0.0322 18 FE1 3d0 0.5695 -0.0953 -0.1073 0.2076 0.0744 0.0391 0.5472 0.0488 -0.1805 0.1825 19 FE1 3d0 -0.6084 0.1651 0.4383 -0.7620 -0.2785 -0.0233 -0.8588 -0.0938 -1.0815 0.1426 20 FE1 3d1+ 0.0170 0.2121 -0.1595 -0.0278 0.2369 0.0418 -0.0215 -0.0276 0.0039 -0.0002 21 FE1 3d1+ -0.0184 -0.5294 0.4755 0.1332 -0.4785 -0.4312 0.0970 -0.0391 -0.0080 0.0005 22 FE1 3d1+ 0.2685 0.6540 0.1512 -0.0973 0.3637 -0.0236 -0.0247 -0.7051 -0.0093 -0.0119 23 FE1 3d2+ 0.0694 -0.0456 0.0082 -0.0653 -0.1471 -0.0114 0.0104 -0.0455 -0.0036 -0.0002 24 FE1 3d2+ -0.1977 0.1511 -0.0508 0.1346 0.3101 0.2560 -0.0568 0.1963 0.0080 0.0006 25 FE1 3d2+ 0.5888 0.6228 0.4244 0.0961 -0.1508 -0.3021 -0.0147 0.3335 -0.0004 -0.0034 26 FE1 4f0 0.0034 -0.0001 -0.0004 0.0003 0.0001 0.0015 0.0133 0.0007 0.0081 0.0085 27 FE1 4f1+ -0.0005 0.0003 0.0037 0.0032 -0.0033 -0.0123 0.0013 0.0038 0.0001 -0.0001 28 FE1 4f2+ -0.0008 -0.0002 0.0031 0.0024 0.0023 0.0124 -0.0022 0.0082 0.0003 0.0000 29 FE1 4f3+ -0.0036 0.0000 -0.0002 -0.0007 0.0010 0.0011 0.0090 0.0006 0.0067 0.0043 30 FE2 1s 0.0289 -0.0062 -0.0095 0.0169 -0.0025 -0.0010 -0.0076 -0.0019 0.0363 0.1738 31 FE2 1s 0.0679 -0.0170 -0.0311 0.0532 -0.0034 0.0002 -0.0018 -0.0036 0.0790 0.6839 32 FE2 1s 0.1101 -0.0126 0.0055 0.0000 -0.0243 -0.0171 -0.1199 -0.0122 0.1951 -0.5357 33 FE2 1s -0.6489 0.0554 -0.1765 0.2530 0.2704 0.0850 0.7019 0.0952 -1.3834 0.0190 34 FE2 1s -2.1840 0.3723 0.2600 -0.7158 -0.6439 -0.2280 -4.6345 -0.4814 -0.3963 -4.1564 35 FE2 1s -0.2856 0.0387 0.0802 -0.1381 -0.0390 -0.0065 -0.1966 -0.0154 0.0454 -0.2883 36 FE2 2px -0.0034 -0.0047 -0.0073 -0.0047 0.0062 0.0453 -0.0050 -0.0092 0.0006 -0.0013 37 FE2 2px -0.0263 -0.0363 -0.0571 -0.0367 0.0484 0.3542 -0.0392 -0.0727 0.0049 -0.0106 38 FE2 2px 0.0213 0.0463 0.0698 0.0474 -0.0477 -0.3437 0.0348 0.1306 -0.0044 0.0129 39 FE2 2px 0.1019 -0.1669 -0.1534 -0.1261 0.0975 0.3440 0.0509 -1.2752 -0.0135 -0.0091 40 FE2 2px -0.1181 -0.0892 0.0790 0.0856 0.1420 0.1801 -0.0415 0.0995 0.0080 -0.0087 41 FE2 2pz -0.0006 0.0001 0.0003 -0.0007 0.0017 0.0022 0.0212 0.0019 -0.0258 -0.1252 42 FE2 2pz -0.0050 0.0012 0.0022 -0.0053 0.0134 0.0170 0.1660 0.0153 -0.2036 -1.0071 43 FE2 2pz 0.0712 -0.0115 -0.0111 0.0236 -0.0134 -0.0157 -0.1385 -0.0141 0.2929 1.2722 44 FE2 2pz -1.0075 0.1641 0.0569 -0.1998 0.1261 0.0615 0.2538 0.0370 -1.0240 -1.6589 45 FE2 2pz -0.9705 0.1022 -0.0237 -0.0316 -0.0845 -0.0324 -0.9542 -0.0890 -0.0056 -1.0663 46 FE2 3d0 0.1667 -0.0226 -0.0127 0.0290 0.0090 0.0123 0.1675 0.0119 0.0578 0.0165 47 FE2 3d0 -0.5183 0.0743 0.0435 -0.0976 -0.0260 -0.0325 -0.4931 -0.0358 -0.1236 -0.0894 48 FE2 3d0 1.0270 -0.1042 0.0618 -0.0119 0.1252 -0.0096 0.8682 0.0908 -0.8314 -0.1081 49 FE2 3d1+ 0.0551 0.0237 0.0501 0.0374 0.0124 -0.0406 0.0041 0.0140 -0.0002 0.0002 50 FE2 3d1+ -0.1446 -0.1268 -0.2138 -0.1546 -0.0007 0.3527 -0.0223 -0.2573 0.0003 -0.0011 51 FE2 3d1+ 0.2792 0.3295 -0.0383 -0.1869 0.1878 -0.0810 -0.0235 -0.7080 -0.0187 -0.0189 52 FE2 3d2+ 0.0204 -0.0349 -0.0381 -0.0071 -0.0589 -0.0114 0.0091 0.0422 -0.0008 0.0024 53 FE2 3d2+ -0.0692 0.0661 0.0761 -0.0107 0.2041 0.1923 -0.0419 -0.2610 0.0002 -0.0082 54 FE2 3d2+ -0.0258 -0.5812 0.2959 0.3910 -0.3458 -0.4093 0.1922 -0.1366 0.0142 0.0181 55 FE2 4f0 0.0051 -0.0005 -0.0003 0.0006 0.0015 0.0015 0.0164 0.0013 -0.0101 0.0001 56 FE2 4f1+ 0.0010 0.0025 0.0036 0.0028 0.0016 -0.0144 0.0010 0.0039 0.0000 -0.0002 57 FE2 4f2+ 0.0010 0.0016 -0.0047 -0.0027 -0.0037 -0.0109 0.0003 0.0154 0.0001 0.0006 58 FE2 4f3+ 0.0023 -0.0004 -0.0012 0.0024 -0.0009 -0.0014 -0.0111 -0.0008 0.0081 0.0098 59 H1 1s 0.2485 -0.2184 0.0659 0.0974 -0.1777 -0.2361 0.0304 0.0671 0.2940 -0.0409 60 H1 1s -0.5779 0.4993 0.3389 -0.1857 0.3082 -0.6953 0.0706 0.0489 1.0462 -0.1366 61 H23 1s -0.4890 0.2414 -0.1271 -0.0182 0.2058 0.2466 -0.0821 -0.0773 0.5878 -0.0846 62 H23 1s 1.2084 -0.5142 0.0321 -0.4046 -0.6015 0.6667 0.1053 -0.0785 2.0852 -0.2519 63 O1 1s 0.0032 0.0076 -0.1220 -0.0389 0.0474 0.0596 -0.0457 0.0059 -0.2873 0.2616 64 O1 1s 0.0649 -0.1287 -0.0033 -0.0691 -0.0348 0.1795 -0.0666 -0.0203 -0.1961 0.4747 65 O1 2px -0.0517 0.1803 0.1143 0.0270 0.0790 -0.7125 0.0846 0.1183 0.5298 -0.0711 66 O1 2px -0.0158 -0.1006 -0.5021 -0.1104 0.1188 1.5431 -0.2025 -0.2671 -1.6276 0.1181 67 O1 2px 0.4783 -0.3609 -0.2737 -0.0640 -0.0967 0.1220 -0.0083 0.0336 -0.7873 0.0577 68 O1 2pz 0.1480 0.0823 -0.0678 0.1054 -0.2113 0.0754 -0.5833 0.7417 0.0075 -0.0508 69 O1 2pz -0.3652 -0.2990 0.2278 -0.2702 0.2293 -0.1531 1.0153 -1.4683 -0.0139 0.0335 70 O1 2pz -0.6584 -0.0853 -0.1701 0.2319 -0.4687 0.0322 -1.4859 0.3387 -0.1039 -0.4535 71 O1 3d0 -0.0359 0.0285 0.0118 -0.0058 0.0338 0.0533 -0.0211 -0.0129 -0.0073 0.2339 72 O1 3d1+ -0.0265 -0.0302 0.0253 -0.0159 -0.0279 -0.0159 0.0555 -0.1177 0.0034 0.1374 73 O1 3d2+ 0.0369 -0.0143 0.0197 0.0233 -0.0083 -0.0724 0.0094 0.0155 0.0573 0.1090 74 O23 1s -0.0341 -0.0056 0.1007 0.0815 -0.0121 -0.0621 -0.0539 -0.0060 -0.5671 0.5167 75 O23 1s -0.0956 0.1487 0.0428 0.0133 0.0596 -0.1814 -0.0856 0.0114 -0.3739 0.9345 76 O23 2px -0.0553 0.0877 -0.9584 -0.4999 -0.0745 -0.6360 0.0289 0.0502 -0.5320 0.0705 77 O23 2px 0.0355 -0.0040 1.4030 0.6883 0.1960 1.0744 -0.0606 -0.0991 1.6367 -0.1174 78 O23 2px 0.8478 -0.3654 -0.4136 -0.0692 -0.5274 -0.8010 0.2130 0.1845 0.7932 -0.0262 79 O23 2py -0.1928 0.1619 0.5896 0.4812 0.2459 -0.4552 -0.0032 0.1257 -0.9025 0.1224 80 O23 2py 0.2021 -0.1027 -1.1675 -0.9139 -0.2369 1.1622 -0.0540 -0.3064 2.7998 -0.2059 81 O23 2py 0.2213 -0.2383 -0.0754 -0.0492 0.0855 0.5929 -0.0392 -0.0839 1.3644 -0.0871 82 O23 2pz 0.3347 -0.1929 -0.0567 0.2011 0.0728 -0.2729 -0.9696 -0.8655 0.0034 -0.1035 83 O23 2pz -0.7466 0.5343 0.0731 -0.3979 0.0000 0.4916 1.6321 1.6888 0.0055 0.0796 84 O23 2pz -0.5195 0.2439 0.0412 -0.2230 -0.1707 -0.2881 -3.1237 -0.8248 -0.2406 -0.9418 85 O23 3d2- -0.0529 0.0286 -0.0811 -0.0441 0.0101 0.0667 -0.0126 -0.0246 0.0955 0.1830 86 O23 3d1- 0.0384 -0.0493 0.0191 0.0160 -0.0376 -0.0299 -0.0597 -0.1305 -0.0159 -0.2356 87 O23 3d0 0.0382 -0.0248 0.0045 -0.0211 -0.0400 -0.0569 -0.0135 0.0099 -0.0171 0.4692 88 O23 3d1+ 0.0310 -0.0071 0.0019 -0.0042 -0.0373 -0.0173 -0.0351 -0.0316 -0.0092 -0.1256 89 O23 3d2+ 0.0345 0.0165 -0.0836 -0.0518 -0.0038 -0.0340 0.0025 -0.0080 -0.0559 -0.1135 90 N12 1s 0.0080 -0.0113 -0.0001 0.0193 0.0121 -0.0104 0.0023 0.0085 -0.0117 0.0004 91 N12 2px 0.1965 0.9638 -0.1314 0.4271 -0.4768 0.1205 0.0583 -0.2554 0.0610 -0.0077 92 N12 2px -0.4231 -1.1328 0.0217 -0.4635 0.4580 -0.2070 -0.1175 0.0470 -0.1859 -0.0349 93 N12 2py -0.1813 -0.6553 -0.3104 0.3639 -0.0872 -0.0552 0.0497 0.0681 0.1190 -0.0121 94 N12 2py 0.1076 0.6301 0.4923 -0.3079 -0.0207 -0.0146 -0.2257 0.1468 -0.3394 -0.0664 95 N12 2pz 0.0440 0.1353 0.5531 -0.9715 0.0903 0.0036 -0.2055 0.0230 -0.0349 -0.0090 96 N12 2pz 0.1280 -0.3908 -0.8056 1.2138 -0.1312 -0.0476 0.0267 0.1701 0.2927 -0.0822 97 N3 1s -0.0028 0.0085 -0.0134 0.0005 -0.0022 0.0118 -0.0002 -0.0073 -0.0050 0.0000 98 N3 2px -0.1935 -0.0328 0.0863 -0.1121 -0.7260 0.0036 0.0637 -0.1057 -0.0981 0.0099 99 N3 2px 0.3572 -0.1386 0.0543 0.1489 0.5309 -0.1205 0.0564 0.2078 0.2168 0.0351 100 N3 2pz -0.0825 -0.0093 0.1020 -0.0619 -0.2368 -0.0372 -0.0126 -0.0257 -0.0095 -0.0017 101 N3 2pz 0.1489 0.1731 -0.1470 0.3112 0.3412 0.0417 -0.0745 -0.1856 0.1389 -0.0505 102 N45 1s -0.0098 0.0016 0.0097 0.0085 -0.0011 -0.0127 0.0046 -0.0020 -0.0111 0.0029 103 N45 2px 0.0133 -0.3227 -0.0478 0.0664 -0.0520 0.1272 -0.0361 0.1207 0.0647 0.0660 104 N45 2px 0.1723 0.5410 -0.0813 -0.1422 0.1244 -0.1455 0.0943 0.0751 -0.1614 0.1032 105 N45 2py -0.1813 0.1710 -0.1062 0.0180 0.0091 -0.0163 -0.0374 -0.0370 0.1029 0.1143 106 N45 2py 0.4367 -0.4016 0.2548 0.2064 -0.0737 -0.1373 0.2957 -0.0760 -0.2523 0.1915 107 N45 2pz -0.3975 0.0155 -0.0699 0.1658 -0.0201 -0.0157 -0.1288 0.0109 0.0104 -0.0901 108 N45 2pz 0.7167 -0.1154 0.1521 -0.0935 -0.0198 0.0257 -0.0377 0.1643 -0.2341 0.0534 109 N6 1s -0.0093 -0.0013 -0.0102 -0.0052 0.0039 0.0123 -0.0016 0.0030 -0.0048 0.0008 110 N6 2px 0.3360 -0.0262 -0.0288 -0.0766 -0.0265 0.0389 -0.0007 0.0337 -0.0630 -0.0685 111 N6 2px -0.4078 0.0130 0.1196 0.1144 -0.0446 -0.1631 -0.0651 -0.0720 0.1499 -0.0966 112 N6 2pz -0.5298 0.0164 -0.0798 0.0659 0.0579 0.0156 -0.0524 -0.0138 0.0087 -0.0439 113 N6 2pz 0.7814 0.0208 0.0243 -0.1452 -0.0676 -0.0941 -0.0225 -0.1908 -0.1318 0.0209 Orbital 81 82 83 Energy 2.1950 2.2434 2.2449 1 FE1 1s 0.0002 -0.0035 -0.1171 2 FE1 1s 0.0010 -0.0126 -0.4162 3 FE1 1s -0.0014 0.0057 0.1790 4 FE1 1s -0.0084 0.0338 1.0110 5 FE1 1s 0.1087 0.0735 3.7299 6 FE1 1s 0.0061 0.0082 0.3553 7 FE1 2px -0.0425 0.0108 -0.0007 8 FE1 2px -0.3372 0.0852 -0.0055 9 FE1 2px 0.4172 -0.0973 0.0065 10 FE1 2px -1.0205 -0.1152 -0.0048 11 FE1 2px -0.2930 -0.0263 -0.0007 12 FE1 2pz 0.0008 -0.0032 -0.1041 13 FE1 2pz 0.0061 -0.0254 -0.8264 14 FE1 2pz -0.0062 0.0315 1.0334 15 FE1 2pz -0.0027 -0.0575 -1.9722 16 FE1 2pz -0.0223 -0.0250 -1.1053 17 FE1 3d0 -0.0014 0.0005 0.0023 18 FE1 3d0 0.0055 0.0002 0.0711 19 FE1 3d0 -0.0183 0.0185 0.4424 20 FE1 3d1+ -0.0549 0.0421 -0.0018 21 FE1 3d1+ 0.2577 -0.0576 0.0054 22 FE1 3d1+ 0.2990 0.2264 -0.0099 23 FE1 3d2+ 0.0227 0.0096 -0.0002 24 FE1 3d2+ -0.1152 -0.0616 0.0015 25 FE1 3d2+ -0.1669 -0.1200 -0.0007 26 FE1 4f0 0.0002 -0.0001 -0.0054 27 FE1 4f1+ 0.0114 0.0048 -0.0004 28 FE1 4f2+ -0.0111 -0.0099 0.0000 29 FE1 4f3+ 0.0000 -0.0005 -0.0156 30 FE2 1s 0.0004 0.0021 0.0663 31 FE2 1s 0.0019 0.0079 0.2563 32 FE2 1s -0.0026 -0.0050 -0.1737 33 FE2 1s 0.0112 -0.0144 -0.3924 34 FE2 1s -0.1069 -0.0765 -3.7560 35 FE2 1s -0.0067 -0.0096 -0.4129 36 FE2 2px 0.1257 0.0109 0.0005 37 FE2 2px 1.0143 0.0874 0.0040 38 FE2 2px -1.2803 -0.1022 -0.0056 39 FE2 2px 1.3244 -0.0577 0.0129 40 FE2 2px 0.4030 -0.0312 0.0030 41 FE2 2pz -0.0012 -0.0008 -0.0391 42 FE2 2pz -0.0095 -0.0067 -0.3163 43 FE2 2pz 0.0118 0.0096 0.4339 44 FE2 2pz -0.0055 -0.0455 -1.5257 45 FE2 2pz -0.0263 -0.0275 -1.2485 46 FE2 3d0 0.0013 0.0005 0.0301 47 FE2 3d0 -0.0049 -0.0038 -0.1731 48 FE2 3d0 0.0436 -0.0269 -0.3831 49 FE2 3d1+ -0.0128 -0.0288 0.0008 50 FE2 3d1+ 0.0338 0.0306 -0.0003 51 FE2 3d1+ 0.3867 -0.1411 0.0013 52 FE2 3d2+ -0.0495 0.0126 -0.0001 53 FE2 3d2+ 0.1170 -0.0635 0.0004 54 FE2 3d2+ 0.5285 -0.1404 0.0171 55 FE2 4f0 -0.0001 0.0000 0.0084 56 FE2 4f1+ -0.0024 0.0064 -0.0004 57 FE2 4f2+ -0.0110 0.0119 -0.0003 58 FE2 4f3+ -0.0002 0.0001 0.0011 59 H1 1s 0.1035 0.0069 0.0266 60 H1 1s 0.2435 -0.2404 -0.0270 61 H23 1s -0.1119 -0.0008 0.0507 62 H23 1s -0.2513 0.2387 -0.0873 63 O1 1s -0.1648 0.7532 -0.1696 64 O1 1s -0.4017 1.1229 -0.3001 65 O1 2px 0.1532 0.0572 0.0078 66 O1 2px -0.3949 -0.0576 0.0328 67 O1 2px -0.2360 0.2073 0.1066 68 O1 2pz -0.0149 -0.0074 -0.0132 69 O1 2pz 0.2998 0.0118 -0.0686 70 O1 2pz 0.6654 -0.0270 -0.2405 71 O1 3d0 -0.1514 -0.4128 -0.2505 72 O1 3d1+ -0.2328 0.0311 0.2740 73 O1 3d2+ -0.0373 -0.2960 -0.1407 74 O23 1s 0.1708 -0.7659 -0.2571 75 O23 1s 0.4126 -1.1455 -0.4736 76 O23 2px 0.0780 0.0106 -0.0082 77 O23 2px -0.1970 0.0550 -0.0387 78 O23 2px -0.1052 -0.0480 -0.1148 79 O23 2py 0.1412 0.0557 -0.0147 80 O23 2py -0.3695 -0.0898 -0.0625 81 O23 2py -0.2228 0.2575 -0.2150 82 O23 2pz 0.0133 0.0072 -0.0273 83 O23 2pz -0.2989 -0.0191 -0.1416 84 O23 2pz -0.7596 0.0358 -0.5198 85 O23 3d2- 0.1431 -0.1969 -0.2541 86 O23 3d1- 0.0822 -0.0141 -0.4781 87 O23 3d0 0.1644 0.3845 -0.5361 88 O23 3d1+ -0.6046 0.0354 -0.2792 89 O23 3d2+ 0.1605 -0.9009 0.1787 90 N12 1s 0.0013 0.0006 -0.0016 91 N12 2px 0.0349 0.0184 -0.0578 92 N12 2px -0.0173 -0.0133 -0.0354 93 N12 2py -0.0192 -0.0017 -0.0999 94 N12 2py 0.0045 -0.0211 -0.0630 95 N12 2pz 0.0004 0.0177 -0.0555 96 N12 2pz -0.0455 -0.0788 0.0087 97 N3 1s -0.0011 -0.0004 -0.0012 98 N3 2px 0.0002 0.0126 0.0643 99 N3 2px 0.0055 -0.0250 0.0331 100 N3 2pz 0.0008 -0.0205 -0.0271 101 N3 2pz 0.0428 0.0794 -0.0013 102 N45 1s -0.0003 0.0013 0.0027 103 N45 2px 0.0124 0.0176 0.0340 104 N45 2px -0.2391 0.0047 0.0488 105 N45 2py 0.0449 0.0092 0.0598 106 N45 2py 0.1645 -0.0322 0.0973 107 N45 2pz -0.0419 -0.0209 -0.0420 108 N45 2pz -0.0149 0.0492 -0.0581 109 N6 1s 0.0010 -0.0014 0.0011 110 N6 2px 0.0459 0.0130 -0.0354 111 N6 2px -0.0017 -0.0224 -0.0485 112 N6 2pz 0.0371 0.0207 -0.0206 113 N6 2pz 0.0395 -0.0613 -0.0291 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2854 -2.9726 -1.5360 -0.9139 -0.8419 -0.7872 -0.7706 -0.7330 -0.7152 -0.8913 1 FE1 2py -0.0001 0.1108 -0.0047 0.0058 -0.0017 -0.0095 -0.0027 0.0054 -0.0001 0.0002 2 FE1 2py -0.0006 0.7329 -0.0328 0.0413 -0.0120 -0.0677 -0.0191 0.0386 -0.0006 0.0012 3 FE1 2py 0.0000 0.3970 -0.0116 0.0180 -0.0108 -0.0314 -0.0170 0.0476 -0.0002 -0.0012 4 FE1 2py -0.0040 0.0063 0.0163 -0.0058 0.0479 0.0872 -0.0267 -0.0042 0.0023 -0.0080 5 FE1 2py 0.0000 0.0004 -0.0016 -0.0118 -0.0369 0.0478 0.1218 -0.2363 0.0006 0.0131 6 FE1 3d2- -0.0002 0.0006 -0.0090 0.0148 0.0040 -0.0315 0.0506 -0.0182 -0.0012 -0.8171 7 FE1 3d2- -0.0001 0.0007 -0.0064 0.0032 0.0026 -0.0145 0.0472 -0.0299 -0.0008 -0.2512 8 FE1 3d2- 0.0036 -0.0006 -0.0056 0.0318 0.0717 -0.0053 -0.0183 -0.0839 0.0002 0.0031 9 FE1 3d1- 0.0000 0.0002 -0.0134 0.0414 -0.0063 -0.0316 0.0197 -0.0487 -0.0003 0.3121 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0188 -0.0059 -0.0155 0.0241 -0.0661 -0.0003 0.1070 11 FE1 3d1- -0.0009 0.0001 0.0042 -0.0107 -0.0530 -0.0066 0.1369 -0.2054 -0.0015 0.0271 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0002 0.0012 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1128 -0.0001 -0.0045 0.0064 -0.0094 0.0082 -0.0012 0.0005 0.0002 -0.0007 16 FE2 2py -0.7497 -0.0009 -0.0320 0.0457 -0.0674 0.0592 -0.0084 0.0035 0.0014 -0.0054 17 FE2 2py -0.3818 -0.0005 -0.0078 0.0101 -0.0471 0.0177 0.0043 0.0091 0.0011 -0.0016 18 FE2 2py 0.0037 0.0001 0.0321 -0.0658 0.0530 -0.1199 0.0630 -0.0563 -0.0129 0.0245 19 FE2 2py 0.0005 0.0000 -0.0012 0.0159 0.2617 -0.0356 -0.1070 0.0057 -0.0013 -0.0069 20 FE2 3d2- -0.0012 0.0002 -0.0137 0.0411 0.0649 0.0778 0.0183 0.0340 -0.0007 0.0059 21 FE2 3d2- 0.0001 -0.0001 -0.0106 0.0237 0.0615 0.0445 0.0059 0.0250 0.0002 -0.0004 22 FE2 3d2- -0.0044 -0.0008 -0.0016 0.0206 0.0736 0.0326 0.0455 -0.0869 -0.0050 0.0064 23 FE2 3d1- 0.0028 0.0001 0.0214 -0.0934 -0.0721 -0.0555 0.0530 0.0101 -0.0026 -0.0298 24 FE2 3d1- 0.0017 0.0005 0.0165 -0.0541 -0.0815 -0.0260 0.0447 0.0076 -0.0011 -0.0017 25 FE2 3d1- 0.0001 -0.0004 0.0069 -0.0497 -0.1855 -0.0176 0.1392 -0.0558 -0.0118 0.0231 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0010 0.0018 0.0017 0.0012 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0016 0.0006 0.0006 -0.0003 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1607 -0.3185 0.0333 0.0172 -0.0645 -0.0400 0.0001 0.0035 30 H23 1s -0.0034 0.0008 -0.0169 -0.1380 -0.1283 -0.0052 -0.0544 0.1175 -0.0046 -0.0051 31 O1 2py -0.0004 0.0006 0.0039 -0.0647 0.1173 0.0691 0.3975 0.2113 0.3565 0.0490 32 O1 2py -0.0009 0.0012 0.0010 -0.0487 0.0858 0.0575 0.3238 0.1889 0.3010 0.0495 33 O1 2py -0.0006 -0.0003 0.0007 -0.0170 -0.1144 -0.0007 0.0464 0.1722 0.0845 0.0041 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 -0.0001 0.0000 0.0017 0.0013 0.0038 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0001 -0.0014 -0.0016 -0.0018 -0.0014 36 O23 1s -0.0034 0.0061 0.6243 -0.0920 -0.0201 0.0232 -0.0524 0.0058 0.0030 -0.0131 37 O23 1s 0.0084 -0.0072 -0.7409 0.1452 -0.0697 -0.0500 0.1169 0.1295 -0.0089 0.0320 38 O23 2px 0.0026 -0.0032 0.0204 0.3965 -0.1291 -0.0935 -0.2639 -0.1491 0.6204 -0.0412 39 O23 2px 0.0007 -0.0026 0.0026 0.3255 -0.1234 -0.0817 -0.2146 -0.1119 0.5186 -0.0403 40 O23 2px 0.0001 -0.0002 0.0104 0.0647 -0.0168 -0.0087 -0.0475 -0.0602 0.1396 -0.0059 41 O23 2py 0.0034 -0.0044 0.0438 0.5595 0.0143 0.0029 0.3173 0.1589 -0.3602 0.0273 42 O23 2py 0.0002 -0.0021 0.0099 0.4667 -0.0445 -0.0019 0.2586 0.1795 -0.3050 0.0306 43 O23 2py -0.0045 -0.0010 0.0211 0.0815 -0.2263 -0.0150 0.0152 0.2466 -0.0868 0.0008 44 O23 2pz -0.0040 -0.0051 0.0071 -0.0601 -0.0300 -0.7730 0.1806 -0.0748 -0.0113 0.0612 45 O23 2pz -0.0058 -0.0048 0.0089 -0.0391 0.0192 -0.6403 0.1072 -0.0284 -0.0066 0.0605 46 O23 2pz -0.0078 0.0012 0.0031 -0.0229 -0.2062 -0.0627 0.2488 -0.1956 -0.0027 0.0345 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0164 0.0011 0.0011 -0.0013 -0.0001 -0.0044 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0010 -0.0031 0.0046 -0.0008 -0.0050 0.0025 0.0020 -0.0018 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0027 0.0046 0.0035 0.0045 -0.0002 -0.0023 50 O23 3d1+ -0.0013 -0.0014 0.0002 -0.0020 0.0039 -0.0014 -0.0007 0.0033 -0.0033 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0008 -0.0004 0.0026 0.0014 -0.0060 0.0011 52 N12 1s -0.0001 0.0020 -0.0005 0.0020 0.0044 0.0200 0.0561 -0.1268 0.0001 0.0034 53 N12 2px 0.0000 -0.0014 -0.0001 -0.0048 -0.0141 -0.0537 -0.1392 0.3185 0.0019 -0.0182 54 N12 2px -0.0014 -0.0011 0.0030 -0.0123 -0.0251 -0.0488 -0.1336 0.3232 -0.0042 -0.0140 55 N12 2py 0.0000 -0.0023 0.0004 -0.0084 -0.0241 -0.0855 -0.2406 0.5435 -0.0016 -0.0197 56 N12 2py -0.0005 -0.0036 -0.0040 -0.0042 -0.0286 -0.1166 -0.3035 0.6819 0.0012 -0.0395 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0059 -0.0218 -0.0765 -0.2034 0.4506 -0.0002 -0.0119 58 N12 2pz 0.0001 -0.0022 -0.0020 0.0004 -0.0038 -0.0697 -0.2502 0.5370 0.0001 -0.0364 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0002 0.0035 0.0001 -0.0036 0.0013 0.0057 60 N3 2py 0.0008 -0.0009 -0.0047 0.0086 0.0094 -0.0177 -0.0350 0.0615 -0.0021 -0.0077 61 N45 1s -0.0020 0.0000 -0.0008 0.0173 0.1318 -0.0094 -0.0371 -0.0110 0.0007 -0.0031 62 N45 2px 0.0012 0.0000 0.0005 -0.0411 -0.3296 0.0294 0.0897 0.0303 0.0012 0.0066 63 N45 2px 0.0032 0.0004 0.0013 -0.0393 -0.3273 0.0143 0.0666 0.0467 0.0024 0.0052 64 N45 2py 0.0018 0.0000 0.0016 -0.0716 -0.5651 0.0414 0.1536 0.0493 -0.0042 0.0123 65 N45 2py 0.0050 -0.0002 -0.0041 -0.0795 -0.7239 0.0659 0.1940 0.0621 -0.0056 0.0170 66 N45 2pz -0.0018 0.0000 -0.0007 0.0564 0.4641 -0.0382 -0.1193 -0.0387 0.0018 -0.0082 67 N45 2pz -0.0008 0.0001 -0.0043 0.0705 0.4995 -0.0268 -0.1851 -0.0265 0.0085 -0.0187 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0037 -0.0049 -0.0012 -0.0016 0.0015 0.0003 69 N6 2py -0.0008 -0.0005 -0.0031 -0.0041 -0.0678 0.0202 0.0362 -0.0094 -0.0009 0.0038 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2171 -0.8425 -1.1471 -0.1626 -0.1323 -0.0823 -0.0562 -0.0287 -0.0212 -0.0156 1 FE1 2py -0.0007 0.0016 -0.0001 -0.0019 0.0017 -0.0025 -0.0005 0.0012 0.0001 0.0006 2 FE1 2py -0.0048 0.0115 -0.0011 -0.0139 0.0125 -0.0178 -0.0036 0.0089 0.0007 0.0041 3 FE1 2py -0.0017 -0.0061 -0.0021 0.0077 0.0000 -0.0154 0.0013 0.0127 0.0027 -0.0030 4 FE1 2py 0.0022 -0.0309 0.0419 -0.2806 0.0716 0.5100 0.2050 -0.2369 -0.0346 0.1708 5 FE1 2py -0.0054 0.0578 -0.0063 0.1988 -2.2922 -0.2585 -1.1759 -0.3537 -0.0650 0.4391 6 FE1 3d2- 0.0053 -0.3328 -0.0260 0.0143 0.0014 0.0150 0.0184 0.0018 -0.0059 -0.0498 7 FE1 3d2- 0.0024 -0.0926 -0.0136 0.0144 -0.0114 -0.0231 -0.0139 -0.0150 -0.0045 -0.0297 8 FE1 3d2- -0.0021 0.0489 0.0386 -0.0723 0.2711 0.4633 0.3488 0.4832 0.0356 -0.0577 9 FE1 3d1- -0.0266 -0.8263 0.0104 0.0059 0.0220 0.0220 0.0281 0.0083 0.0044 0.0469 10 FE1 3d1- -0.0118 -0.2585 0.0019 0.0176 -0.0013 -0.0101 0.0009 0.0054 0.0045 0.0328 11 FE1 3d1- 0.0017 0.1047 -0.0493 0.0617 0.3124 -0.2359 0.0395 -0.1098 -0.0205 -0.0976 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0002 -0.0001 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0004 0.0002 0.0018 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 -0.0001 0.0003 0.0003 0.0007 -0.0001 -0.0005 15 FE2 2py -0.0005 0.0001 0.0021 -0.0038 -0.0005 -0.0019 -0.0019 0.0044 0.0009 0.0036 16 FE2 2py -0.0037 0.0007 0.0158 -0.0275 -0.0033 -0.0143 -0.0142 0.0328 0.0066 0.0263 17 FE2 2py 0.0013 -0.0012 -0.0085 0.0068 -0.0104 -0.0032 -0.0036 0.0027 0.0045 0.0207 18 FE2 2py 0.0081 0.0347 -0.0434 -0.2240 0.2396 0.3598 0.3275 -0.0332 -0.0557 -0.3854 19 FE2 2py 0.0001 -0.0086 0.0638 1.5779 1.4168 -1.0545 -0.0096 1.6161 0.0764 -0.5790 20 FE2 3d2- -0.7273 0.0164 -0.5412 0.0079 0.0002 0.0505 -0.0298 -0.0220 0.0015 0.0103 21 FE2 3d2- -0.1714 -0.0023 -0.1113 0.0117 0.0168 -0.0099 -0.0054 -0.0037 0.0035 -0.0095 22 FE2 3d2- 0.0105 0.0368 0.0386 -0.1068 -0.2920 0.2180 0.0459 0.1392 -0.0625 0.1828 23 FE2 3d1- -0.5390 0.0140 0.7310 0.0225 0.0251 -0.0050 -0.0337 -0.0230 -0.0023 -0.0065 24 FE2 3d1- -0.1270 0.0024 0.1545 -0.0225 0.0088 0.0452 -0.0039 -0.0133 0.0017 0.0043 25 FE2 3d1- 0.0203 0.0410 -0.1195 0.2599 0.1528 -0.1771 0.0563 0.2696 -0.0500 -0.0745 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0002 0.0021 -0.0001 27 FE2 4f2- 0.0009 0.0001 0.0010 0.0005 0.0006 0.0010 -0.0008 -0.0025 -0.0006 -0.0008 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0005 0.0018 0.0003 0.0007 29 H23 1s 0.0095 -0.0397 -0.0416 0.0006 0.0096 -0.0537 -0.0737 -0.0308 -0.0072 -0.0423 30 H23 1s 0.0102 -0.0735 -0.0765 -0.2445 0.0341 0.6800 0.5764 -0.2184 0.0192 0.1557 31 O1 2py 0.0599 -0.0123 0.0046 -0.0468 0.0319 0.0699 -0.0252 0.0751 -0.0469 -0.0339 32 O1 2py 0.0566 -0.0168 0.0033 -0.0065 0.0238 0.0950 -0.0258 0.1415 -0.0862 -0.0626 33 O1 2py 0.0071 -0.0448 -0.0411 -0.3039 0.1533 -0.2423 0.1112 -0.9938 0.3962 0.2168 34 O1 3d2- 0.0005 -0.0004 0.0003 -0.0014 0.0006 -0.0027 -0.0020 -0.0010 0.0021 0.0016 35 O1 3d1- 0.0002 0.0002 -0.0001 -0.0003 -0.0015 0.0015 -0.0040 0.0002 -0.0018 0.0057 36 O23 1s 0.0044 -0.0739 -0.0725 -0.0523 0.0299 -0.0780 -0.0807 0.0247 -0.0019 -0.0099 37 O23 1s 0.0028 0.1248 0.0981 0.3501 -0.1617 0.0127 0.0758 -0.0423 -0.0211 -0.0156 38 O23 2px -0.0635 0.0532 0.0493 0.0086 -0.0018 -0.1343 -0.0565 -0.0894 -0.0780 -0.0168 39 O23 2px -0.0600 0.0675 0.0494 -0.0747 0.0289 -0.1109 -0.0583 -0.1685 -0.1583 -0.0289 40 O23 2px -0.0028 0.0415 0.0258 -0.2898 -0.0030 1.5935 1.2067 0.4749 0.5843 0.3075 41 O23 2py 0.0154 0.0673 0.0949 -0.0922 0.0658 -0.0989 -0.1657 -0.0386 0.0267 -0.1001 42 O23 2py 0.0149 0.0826 0.0934 -0.1673 0.1015 -0.0310 -0.1969 -0.1016 0.0464 -0.1698 43 O23 2py 0.0084 -0.0171 -0.0407 -1.0089 0.3019 2.4490 2.5384 -0.6845 -0.2015 0.9039 44 O23 2pz -0.0337 0.0939 -0.1545 -0.0714 -0.0844 -0.0176 -0.0231 0.1075 0.0127 -0.0306 45 O23 2pz -0.0331 0.0974 -0.1349 -0.1019 -0.0951 -0.0011 -0.0380 0.1420 0.0276 -0.0398 46 O23 2pz -0.0007 0.0992 -0.0986 -0.0788 -1.0209 -0.0067 -0.3884 -1.0570 -0.1697 1.0075 47 O23 3d2- 0.0010 -0.0038 -0.0026 0.0038 -0.0022 0.0019 0.0033 -0.0037 -0.0015 0.0017 48 O23 3d1- -0.0004 -0.0050 0.0031 -0.0009 -0.0028 0.0013 -0.0002 0.0021 0.0029 -0.0009 49 O23 3d0 -0.0007 0.0020 0.0030 -0.0068 0.0027 -0.0038 0.0004 0.0043 0.0006 0.0049 50 O23 3d1+ -0.0004 -0.0029 0.0017 -0.0003 0.0001 -0.0013 0.0045 0.0011 -0.0048 -0.0049 51 O23 3d2+ 0.0000 0.0018 0.0020 -0.0038 0.0020 -0.0040 -0.0039 0.0020 -0.0027 0.0007 52 N12 1s -0.0017 0.0203 -0.0016 -0.0108 0.0134 -0.0069 0.0031 0.0004 -0.0002 0.0096 53 N12 2px 0.0036 -0.0590 0.0023 -0.0013 0.0423 -0.0213 0.0190 -0.0401 0.0314 0.1944 54 N12 2px 0.0037 -0.0981 -0.0077 0.0051 0.1318 -0.1662 -0.0201 -0.2260 0.0450 0.6097 55 N12 2py 0.0059 -0.1059 0.0057 0.0201 -0.0061 0.0357 0.0318 -0.0063 -0.0018 -0.0231 56 N12 2py 0.0062 -0.2011 0.0081 -0.0442 0.2081 0.1648 0.1533 -0.0821 0.0140 -0.0265 57 N12 2pz 0.0038 -0.0881 0.0039 -0.0045 0.0255 0.0395 0.0266 0.0447 -0.0218 -0.1819 58 N12 2pz 0.0048 -0.1649 0.0188 -0.0752 0.1716 0.2030 0.1300 0.1247 -0.0433 -0.5352 59 N3 2py -0.0001 -0.0018 0.0008 0.0100 -0.0350 0.0300 -0.0025 0.0189 -0.0070 -0.1370 60 N3 2py -0.0003 -0.0152 0.0101 -0.0265 0.0070 0.2112 0.0955 0.1294 -0.0390 -0.4007 61 N45 1s -0.0034 -0.0007 0.0286 -0.0268 -0.0050 -0.0041 0.0034 0.0158 0.0036 0.0074 62 N45 2px 0.0048 0.0001 -0.0807 -0.0490 -0.0485 -0.0892 0.1517 0.0050 0.2994 -0.0607 63 N45 2px 0.0079 -0.0091 -0.0979 -0.1649 -0.0865 -0.2965 0.4947 -0.0100 0.9481 -0.2797 64 N45 2py 0.0150 0.0021 -0.1406 0.0431 -0.0024 0.0574 0.0816 -0.2701 -0.1970 -0.0523 65 N45 2py 0.0182 0.0046 -0.2174 -0.0957 -0.0551 0.1896 0.3415 -0.8746 -0.6239 -0.2577 66 N45 2pz -0.0144 -0.0009 0.1128 0.0037 -0.0151 -0.1404 0.2171 -0.1238 -0.0169 -0.1117 67 N45 2pz -0.0148 -0.0152 0.1752 0.0238 0.0248 -0.2862 0.6469 -0.3774 -0.0173 -0.3518 68 N6 2py 0.0033 0.0009 -0.0001 0.0617 0.0438 0.1207 -0.0899 -0.1555 0.1583 -0.0459 69 N6 2py 0.0019 0.0099 -0.0220 0.0904 0.0605 0.4148 -0.2475 -0.4652 0.4864 -0.1248 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0077 0.0285 0.0340 0.0725 0.0797 0.1058 0.1446 0.1908 0.2282 0.2521 1 FE1 2py 0.0032 0.0010 -0.0012 0.0039 -0.0019 -0.0018 -0.0146 -0.0095 0.0035 0.0014 2 FE1 2py 0.0235 0.0076 -0.0086 0.0284 -0.0140 -0.0128 -0.1063 -0.0693 0.0255 0.0102 3 FE1 2py -0.0141 -0.0002 -0.0132 0.0347 -0.0243 -0.0043 -0.0861 -0.0569 0.0482 0.0218 4 FE1 2py 0.2694 0.0015 0.4249 -0.7579 0.4505 0.2527 1.3049 0.6779 -0.7719 -0.5497 5 FE1 2py 1.6879 0.3875 0.2155 -0.2572 0.7407 -0.7582 -0.5190 -0.2695 0.6346 0.1643 6 FE1 3d2- -0.0148 -0.0111 0.0327 -0.0083 0.0003 0.0038 -0.0319 -0.0313 0.0291 -0.0860 7 FE1 3d2- -0.0213 -0.0105 0.0592 -0.0077 0.0047 -0.0154 0.0054 0.0265 0.0607 -0.1242 8 FE1 3d2- 0.1351 0.0526 -0.9700 0.2529 -0.2608 0.2181 0.4152 -0.0692 -0.5682 2.6806 9 FE1 3d1- 0.0198 0.0078 -0.0019 0.0033 0.0033 -0.0132 -0.0462 -0.0048 0.0299 0.0850 10 FE1 3d1- 0.0121 0.0084 -0.0308 0.0183 -0.0049 -0.0166 0.0410 0.0378 -0.0038 0.1021 11 FE1 3d1- -0.3305 -0.0882 0.7071 -0.1506 0.1568 -0.0182 -0.0977 0.3829 0.5471 -1.9432 12 FE1 4f3- 0.0006 -0.0015 0.0005 0.0000 0.0016 0.0003 -0.0006 -0.0001 0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0011 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0010 0.0000 0.0011 0.0002 -0.0003 0.0001 -0.0011 0.0013 0.0026 0.0005 15 FE2 2py 0.0052 0.0000 -0.0063 -0.0073 -0.0050 0.0173 -0.0057 0.0010 0.0010 -0.0076 16 FE2 2py 0.0386 0.0004 -0.0463 -0.0539 -0.0367 0.1278 -0.0424 0.0076 0.0075 -0.0566 17 FE2 2py 0.0285 -0.0016 -0.0132 -0.0310 -0.0293 0.0713 -0.0314 0.0158 0.0241 -0.0307 18 FE2 2py -0.7374 -0.0169 0.1773 0.9334 0.3172 -1.5533 0.5017 -0.3834 -0.5292 0.5521 19 FE2 2py -0.1088 -0.0891 -1.4534 0.1456 -0.3345 0.3361 0.4396 0.6051 -0.0642 0.2844 20 FE2 3d2- -0.0155 -0.0060 -0.0223 0.0035 -0.0352 0.0352 0.0380 -0.0751 0.0365 0.0059 21 FE2 3d2- -0.0302 -0.0098 -0.0215 0.0249 -0.0384 0.0022 0.0580 -0.0366 0.0471 0.0359 22 FE2 3d2- 0.6713 0.2115 0.6999 -0.4377 1.0519 -0.6526 -1.3423 1.8219 -0.7466 -0.9729 23 FE2 3d1- -0.0157 0.0000 0.0136 0.0135 0.0060 -0.0284 0.0280 -0.0759 -0.0041 0.0113 24 FE2 3d1- -0.0033 -0.0065 -0.0325 -0.0040 -0.0470 0.0630 0.0005 -0.0571 0.0252 -0.0168 25 FE2 3d1- 0.2866 0.1215 0.2762 -0.3493 0.8117 -0.3744 -0.5953 1.3448 -0.8798 -0.5916 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0004 0.0011 0.0000 -0.0002 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0005 0.0001 0.0003 -0.0002 0.0012 -0.0017 0.0010 -0.0006 -0.0021 0.0018 28 FE2 4f1- -0.0001 -0.0002 -0.0009 0.0005 -0.0016 0.0012 -0.0007 0.0018 0.0023 0.0010 29 H23 1s 0.0108 0.0053 -0.0440 -0.0338 0.0362 0.0142 0.0021 -0.1563 -0.2312 -0.0980 30 H23 1s -0.2078 0.0189 0.0548 -0.1087 0.1441 0.2333 -0.0370 -2.0698 -3.3950 -1.0484 31 O1 2py 0.0644 0.0588 -0.0711 0.0219 0.0438 0.0302 0.0075 -0.0954 0.0980 -0.0953 32 O1 2py 0.0995 0.1269 -0.1779 0.0908 0.1128 0.0707 0.0690 -0.2186 0.2741 -0.2414 33 O1 2py -1.0918 -0.9334 1.0228 -0.4789 -1.7621 0.2755 -0.0919 -0.8073 0.1840 -0.7393 34 O1 3d2- 0.0001 -0.0035 0.0008 -0.0030 -0.0095 0.0050 -0.0070 -0.0108 0.0052 -0.0088 35 O1 3d1- -0.0020 -0.0036 -0.0035 -0.0014 -0.0008 0.0056 0.0067 -0.0010 0.0000 0.0066 36 O23 1s 0.0669 0.0149 -0.0485 -0.0147 -0.0004 0.0372 -0.0616 -0.0815 -0.0293 -0.0500 37 O23 1s -0.1655 -0.0269 0.2742 0.0922 0.1731 -0.4717 0.7048 0.6843 0.3761 0.4030 38 O23 2px -0.0840 0.0968 0.0384 0.0627 0.1099 0.0388 0.0259 0.0009 -0.2546 0.0547 39 O23 2px -0.1543 0.2436 0.1378 0.1672 0.3641 0.1269 0.0449 -0.0462 -0.7975 0.1408 40 O23 2px 0.7367 -0.9710 -0.3810 -1.4218 -0.7567 -1.5698 -0.2740 0.1211 -2.0454 0.2570 41 O23 2py 0.0563 -0.0376 -0.0942 -0.0684 0.0393 -0.0748 0.0407 -0.1727 -0.2787 -0.0858 42 O23 2py 0.1005 -0.0863 -0.1620 -0.2110 0.1195 -0.2093 0.1742 -0.4714 -0.9123 -0.2247 43 O23 2py -1.7437 0.3316 1.6311 0.9961 -0.0092 1.5503 -0.3864 -1.7244 -2.5952 -1.1598 44 O23 2pz -0.1053 -0.0255 -0.1378 0.0350 -0.0817 0.0826 0.0061 0.1568 -0.0612 -0.1450 45 O23 2pz -0.1420 -0.0431 -0.3280 0.1363 -0.2501 0.1723 0.0243 0.3610 -0.1515 -0.3527 46 O23 2pz 2.0243 0.3230 3.3042 -3.2074 2.6225 0.2749 -0.7934 0.5913 0.5211 -2.2202 47 O23 3d2- -0.0047 0.0026 0.0019 0.0016 0.0031 0.0081 -0.0019 -0.0122 -0.0201 -0.0056 48 O23 3d1- -0.0059 0.0029 -0.0054 0.0102 -0.0061 -0.0075 -0.0045 0.0030 -0.0015 0.0004 49 O23 3d0 0.0068 0.0020 0.0001 0.0001 -0.0007 0.0035 -0.0139 0.0143 0.0007 0.0167 50 O23 3d1+ 0.0004 -0.0064 0.0003 0.0099 -0.0002 -0.0100 -0.0105 0.0031 -0.0010 -0.0073 51 O23 3d2+ 0.0006 0.0058 0.0004 0.0075 0.0005 0.0126 -0.0059 -0.0068 0.0200 -0.0076 52 N12 1s 0.0205 0.0067 -0.0027 0.0038 0.0097 -0.0240 -0.0831 -0.0440 0.0098 0.0159 53 N12 2px 0.0151 -0.2234 -0.0634 0.1554 0.1532 0.0152 0.0246 0.0052 -0.0104 -0.0918 54 N12 2px -0.0063 -0.7057 0.0624 0.5448 0.6796 0.0453 0.4370 0.3572 0.0791 -1.4178 55 N12 2py -0.2495 0.1027 -0.0858 -0.2266 0.0457 -0.0319 -0.0408 0.0157 0.0042 0.0046 56 N12 2py -0.7640 0.3157 -0.1525 -0.9812 0.1998 -0.0567 0.4332 0.4440 -0.0232 -0.1585 57 N12 2pz 0.1003 -0.0175 0.1491 0.1170 -0.1638 0.0900 0.0226 -0.0140 -0.1072 0.0640 58 N12 2pz 0.2730 -0.0646 0.2495 0.5404 -0.8244 0.5267 0.8686 0.1825 -0.6660 0.8112 59 N3 2py -0.0704 -0.1750 0.0013 -0.0323 0.1329 0.1028 -0.0389 -0.0055 0.0233 0.0812 60 N3 2py -0.1786 -0.5299 -0.1558 -0.0987 0.4848 0.4902 -0.1459 -0.1228 -0.0259 1.1503 61 N45 1s 0.0178 0.0003 -0.0511 -0.0280 -0.0177 0.0705 0.0011 0.0227 -0.0179 -0.0041 62 N45 2px 0.0062 0.0779 0.0239 0.0374 0.1020 0.0321 0.0847 -0.0910 0.0227 0.0274 63 N45 2px -0.2329 0.2620 -0.0068 0.4276 0.1967 -0.0199 0.8257 -1.0703 0.4253 0.4983 64 N45 2py 0.0429 -0.0288 -0.0686 0.0053 -0.0369 -0.0711 -0.0200 0.0135 -0.0054 0.0231 65 N45 2py -0.0154 -0.1331 -0.1644 0.2680 -0.0981 -0.7397 0.0086 -0.0058 0.0563 0.1994 66 N45 2pz 0.0956 0.0153 -0.1960 0.0095 -0.0056 -0.0018 0.0358 0.0205 0.0836 0.0088 67 N45 2pz 0.3565 0.0012 -1.2748 0.0172 -0.5358 0.6738 0.3673 -0.3310 0.4490 0.2635 68 N6 2py 0.0157 0.0562 -0.0362 0.0718 0.0277 0.0258 -0.0744 0.0783 -0.0019 -0.0169 69 N6 2py 0.1602 0.2715 -0.0120 0.2145 0.3313 0.0195 -0.6804 0.8976 -0.2784 -0.3456 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2687 0.3524 0.7120 0.7865 0.8489 0.9925 1.0888 1.1975 1.2149 1.2288 1 FE1 2py -0.0007 -0.0183 0.0044 0.0162 0.0110 -0.0021 0.0024 0.0046 0.0051 -0.0001 2 FE1 2py -0.0053 -0.1337 0.0330 0.1215 0.0823 -0.0161 0.0179 0.0352 0.0392 -0.0009 3 FE1 2py 0.0097 -0.1409 -0.0151 -0.0717 -0.0303 0.0102 -0.0070 -0.0164 -0.0320 0.0012 4 FE1 2py -0.9845 2.2736 0.3433 0.2783 -0.1441 -0.1721 0.1247 -0.4124 0.1671 -0.0167 5 FE1 2py 0.2613 1.2077 -0.3591 -0.5253 -0.3431 0.2250 0.0049 0.3969 -0.2214 0.0201 6 FE1 3d2- 0.0482 0.0128 -0.0502 -0.0065 -0.0703 0.4410 0.2364 -0.1214 0.0822 -0.0096 7 FE1 3d2- 0.0472 0.0182 0.1106 0.1617 0.2256 -0.9374 -0.5355 0.2331 -0.1670 0.0193 8 FE1 3d2- -1.1743 -0.8563 0.2352 -0.1675 -0.3973 1.1877 0.6712 0.1102 -0.2419 0.0418 9 FE1 3d1- 0.0277 0.0102 -0.0289 -0.1971 0.0253 -0.2775 -0.0806 -0.2116 0.1484 -0.0212 10 FE1 3d1- 0.0098 0.0472 0.1007 0.5796 0.0669 0.5460 0.1357 0.4359 -0.3431 0.0457 11 FE1 3d1- 0.4080 -2.2500 -0.4266 -0.7632 -0.2754 -0.7092 -0.2722 0.0160 0.2717 -0.0452 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0004 -0.0002 0.0001 0.0000 0.0002 -0.0003 13 FE1 4f2- -0.0016 -0.0041 -0.0007 -0.0007 -0.0015 0.0015 -0.0008 0.0003 -0.0023 0.0002 14 FE1 4f1- 0.0001 -0.0029 0.0008 -0.0026 0.0010 -0.0005 0.0016 0.0015 -0.0012 0.0001 15 FE2 2py -0.0138 0.0128 -0.0192 0.0036 0.0068 -0.0067 0.0033 0.0057 0.0040 0.0003 16 FE2 2py -0.1032 0.0958 -0.1454 0.0276 0.0516 -0.0514 0.0255 0.0443 0.0314 0.0024 17 FE2 2py -0.0578 0.0624 0.0984 -0.0190 -0.0389 0.0307 -0.0442 -0.0476 -0.0193 -0.0025 18 FE2 2py 0.6758 -2.0281 -0.4140 -0.2066 0.0782 0.0916 0.4875 -0.1128 0.1058 -0.0157 19 FE2 2py 1.0688 -0.7582 0.6450 0.1575 -0.3299 0.1675 -0.2554 0.0694 -0.3296 0.0146 20 FE2 3d2- 0.0424 0.0206 0.0241 0.1705 -0.4098 -0.2112 0.2409 0.0778 0.0411 -0.0031 21 FE2 3d2- 0.0079 -0.0163 -0.2003 -0.3464 1.0117 0.4791 -0.5796 -0.2069 -0.0860 0.0064 22 FE2 3d2- -1.0824 -0.0430 0.1188 0.1980 -1.5110 -0.3466 0.2057 0.4269 0.6163 -0.0416 23 FE2 3d1- -0.0359 -0.0196 -0.2054 0.1455 -0.2419 0.0929 -0.3918 -0.1255 0.1059 -0.0101 24 FE2 3d1- -0.0339 0.0552 0.6624 -0.3715 0.4837 -0.1835 0.9481 0.3107 -0.2800 0.0282 25 FE2 3d1- 1.4318 -1.8169 -0.9984 0.2616 -0.6689 -0.2031 -0.2473 0.0988 0.6511 -0.0537 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0043 27 FE2 4f2- 0.0033 -0.0016 -0.0017 -0.0008 0.0017 -0.0013 0.0029 0.0013 0.0032 -0.0004 28 FE2 4f1- -0.0022 0.0023 0.0021 -0.0014 -0.0004 -0.0014 -0.0032 -0.0014 0.0014 -0.0003 29 H23 1s -0.0194 -0.0005 -0.1426 0.2428 0.1139 0.0795 -0.4539 1.2513 -0.5802 0.0601 30 H23 1s -1.0425 -0.3807 0.1728 -0.3595 0.2788 -0.5260 1.2767 -2.7145 1.4496 -0.1475 31 O1 2py -0.0136 -0.0072 -0.0818 0.1732 -0.0644 0.0984 0.0458 0.0048 -0.0391 -0.0366 32 O1 2py 0.0255 -0.0170 0.0831 -0.1775 0.0343 -0.0803 -0.0844 -0.0301 -0.0120 0.0610 33 O1 2py 0.1422 -0.0020 -0.2009 0.0988 0.9499 -0.4648 -0.1860 -0.3024 0.1389 -0.1880 34 O1 3d2- -0.0097 -0.0074 -0.0135 0.0338 -0.0422 0.0429 0.0070 0.0025 0.0091 -0.0039 35 O1 3d1- -0.0039 0.0084 -0.0208 -0.0046 -0.0289 -0.0454 -0.0179 0.0023 0.0024 -0.0167 36 O23 1s -0.1039 -0.0630 -0.0195 0.0253 0.0087 0.0464 -0.2170 0.1190 -0.0952 0.0082 37 O23 1s 1.6820 0.8609 -0.2795 0.3164 0.2159 -0.0326 -0.0772 0.2994 -0.1765 0.0106 38 O23 2px -0.0159 -0.0030 0.1199 -0.2109 0.0790 -0.1414 -0.0122 0.1312 -0.1016 -0.0805 39 O23 2px -0.0512 0.0700 -0.0204 0.0668 -0.0610 0.0089 0.3765 -0.1378 0.2454 0.1163 40 O23 2px -1.7449 -0.7453 0.2202 -0.0971 -0.7957 0.1993 0.8018 -0.6540 0.4934 -0.3467 41 O23 2py -0.0641 -0.0424 0.0435 -0.0190 -0.0039 -0.0426 0.0828 0.2147 -0.1939 0.0503 42 O23 2py -0.0377 0.0641 0.1282 -0.2356 -0.0307 -0.1485 0.4697 -0.2695 0.3234 -0.0890 43 O23 2py -2.7230 -1.0747 -0.0058 0.0162 0.5439 -0.5922 1.0232 -1.7816 1.1954 0.0548 44 O23 2pz -0.1069 0.2428 -0.0867 -0.0660 0.0308 0.1675 -0.1368 -0.1493 0.0346 -0.0072 45 O23 2pz -0.3171 0.8052 -0.0735 -0.0267 -0.0582 0.0376 -0.2878 -0.2411 0.2342 -0.0232 46 O23 2pz -0.3277 1.0240 -0.7673 -0.2532 -0.7774 -0.9573 -0.1952 0.3072 0.4040 -0.0354 47 O23 3d2- 0.0052 0.0047 -0.0363 0.0665 -0.0116 0.0487 -0.0772 0.1703 -0.0596 0.0122 48 O23 3d1- 0.0034 -0.0066 0.0254 0.0174 -0.0140 -0.0583 0.0685 0.0825 -0.0427 0.0213 49 O23 3d0 -0.0135 -0.0072 0.0077 -0.0233 0.0442 -0.0373 -0.0197 -0.0945 0.0506 -0.0045 50 O23 3d1+ 0.0062 -0.0137 0.0388 0.0153 0.0253 0.0187 0.0603 0.0457 -0.0307 -0.0249 51 O23 3d2+ -0.0142 -0.0099 0.0056 0.0006 -0.0415 0.0210 0.0524 -0.0952 0.0441 0.0012 52 N12 1s 0.0364 0.0867 0.0371 0.1342 0.0727 -0.0187 -0.0061 -0.0288 0.0201 -0.0018 53 N12 2px 0.0526 0.0315 -0.1286 -0.4406 -0.2305 -0.0682 -0.0847 0.2481 0.0872 0.2700 54 N12 2px 0.2215 -0.0029 0.1064 0.4741 0.2487 -0.3798 -0.1442 -0.2487 0.0881 -0.1637 55 N12 2py 0.0161 0.0674 -0.1541 -0.5277 -0.3290 0.0532 -0.0153 0.2527 -0.2067 -0.1243 56 N12 2py -0.4627 -0.1458 0.4008 1.1426 0.4414 -0.2321 -0.0584 -0.1744 0.1610 0.0683 57 N12 2pz 0.0814 0.1042 -0.1919 -0.4935 -0.2302 0.1922 0.0393 0.0992 -0.2496 0.0083 58 N12 2pz -0.4261 0.5734 0.3918 0.9557 0.4634 0.0278 0.0391 -0.1932 0.1171 0.0069 59 N3 2py -0.0369 0.0135 0.0346 0.1150 0.0365 0.0784 0.0589 -0.0843 -0.1408 0.1274 60 N3 2py -0.4252 -0.0494 0.1108 0.1647 0.0080 0.2168 0.1005 0.1217 -0.0209 -0.0464 61 N45 1s 0.0870 -0.0480 -0.1432 0.0210 0.0480 -0.0238 0.0285 0.0015 0.0180 -0.0001 62 N45 2px 0.0560 0.0242 0.4782 -0.0967 -0.0700 0.1985 -0.2448 0.3428 0.5815 -0.9810 63 N45 2px -0.0610 0.1808 -0.5012 -0.0417 0.5574 0.0356 0.1063 -0.4331 -0.5278 0.7579 64 N45 2py 0.0603 -0.0418 0.5606 -0.0848 -0.2068 0.2487 -0.3229 0.0564 0.0027 0.5314 65 N45 2py -0.5153 -0.1298 -1.2433 0.0998 0.4161 -0.0317 0.0803 -0.1599 0.1920 -0.4161 66 N45 2pz -0.1491 0.0239 -0.5355 0.0054 0.2226 -0.0580 0.3487 0.4980 0.5603 -0.0493 67 N45 2pz -0.1096 0.5759 1.1235 -0.1200 -0.1175 0.1421 -0.1507 -0.3016 -0.7369 0.0634 68 N6 2py -0.0130 -0.0319 -0.1306 0.0392 -0.0419 -0.0493 0.0411 -0.2239 -0.5921 -0.5336 69 N6 2py -0.1946 -0.1994 -0.1866 0.0855 -0.2742 -0.0468 -0.0466 0.2620 0.6178 0.3939 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2588 1.2664 1.2867 1.2983 1.3124 1.3228 1.3360 1.4173 1.4594 2.1948 1 FE1 2py 0.0012 -0.0002 -0.0074 -0.0020 -0.0007 0.0065 0.0052 0.0381 0.0073 -0.0418 2 FE1 2py 0.0092 -0.0017 -0.0568 -0.0149 -0.0050 0.0496 0.0397 0.2929 0.0556 -0.3313 3 FE1 2py -0.0007 0.0011 0.0577 0.0280 0.0075 -0.0659 -0.0157 -0.2557 -0.0009 0.4102 4 FE1 2py -0.0721 0.0013 -0.1345 -0.0908 -0.0149 0.3196 -0.1320 0.6314 -1.1035 -1.0118 5 FE1 2py 0.0365 0.0205 0.0360 -0.3326 -0.0955 -0.2407 -0.1848 0.0803 0.1572 -0.2898 6 FE1 3d2- -0.0755 -0.0104 -0.2627 -0.0633 -0.0195 -0.0575 0.0682 0.0096 -0.0340 -0.0220 7 FE1 3d2- 0.1461 0.0230 0.6497 0.1998 0.0609 0.1026 -0.1541 -0.2564 0.1689 0.1125 8 FE1 3d2- 0.2572 -0.0599 -0.9821 0.4100 0.1765 0.3975 0.3715 0.3110 0.3840 0.1673 9 FE1 3d1- -0.2144 -0.0030 -0.2418 -0.2233 -0.0873 0.0933 0.0916 0.0384 0.0381 -0.0541 10 FE1 3d1- 0.4550 0.0047 0.5748 0.5622 0.2135 -0.3405 -0.1916 -0.4315 0.0177 0.2543 11 FE1 3d1- -0.3548 0.0281 0.3653 -0.6196 -0.2981 -0.1619 0.1746 -0.0433 0.6770 0.3038 12 FE1 4f3- -0.0001 0.0093 0.0002 -0.0006 0.0014 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0040 0.0002 -0.0004 0.0046 -0.0014 -0.0123 0.0081 0.0105 14 FE1 4f1- 0.0007 0.0000 0.0007 0.0007 0.0006 -0.0043 -0.0029 -0.0121 -0.0041 0.0112 15 FE2 2py 0.0003 0.0001 -0.0087 0.0014 0.0005 0.0066 0.0093 0.0449 0.0094 0.1255 16 FE2 2py 0.0020 0.0012 -0.0677 0.0111 0.0040 0.0511 0.0721 0.3511 0.0742 1.0135 17 FE2 2py 0.0066 -0.0009 0.0574 -0.0212 -0.0069 -0.0691 -0.0734 -0.3402 -0.1324 -1.2790 18 FE2 2py 0.0126 -0.0078 0.1017 0.1228 0.0351 0.2149 0.1100 0.3401 1.2974 1.3232 19 FE2 2py -0.3335 -0.0037 -0.2475 0.0877 0.0288 -0.1354 0.1244 0.1869 -0.0844 0.4040 20 FE2 3d2- -0.0265 -0.0010 -0.0234 -0.0398 -0.0217 -0.0471 0.0507 0.0100 0.0403 0.0513 21 FE2 3d2- 0.0998 0.0028 0.0887 0.0945 0.0588 0.1000 -0.1965 -0.1862 -0.2559 -0.1234 22 FE2 3d2- -0.1026 0.0022 0.0744 -0.6228 -0.3101 0.3456 0.3295 0.4149 -0.1847 -0.5064 23 FE2 3d1- -0.0144 0.0004 0.0407 -0.0086 -0.0021 -0.0643 -0.0228 -0.0440 -0.0152 -0.0124 24 FE2 3d1- 0.0092 -0.0009 -0.1347 0.0648 0.0188 0.2615 0.1210 0.3589 0.2641 0.0320 25 FE2 3d1- -0.1431 0.0104 0.4269 -0.2815 -0.1519 0.1031 0.0820 -0.0867 0.6742 0.4000 26 FE2 4f3- -0.0003 0.0090 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0012 -0.0001 -0.0019 0.0008 0.0002 -0.0061 0.0033 0.0105 0.0155 0.0110 28 FE2 4f1- -0.0035 -0.0001 -0.0002 -0.0011 -0.0004 -0.0047 -0.0011 -0.0146 -0.0041 -0.0022 29 H23 1s -0.2293 0.0027 -0.7850 -0.5128 -0.2069 0.0440 0.4154 0.3956 0.1123 -0.1853 30 H23 1s 0.2870 -0.0061 1.4434 1.0982 0.4836 0.6153 -0.8984 1.2694 0.1648 -0.4153 31 O1 2py 0.0001 -0.5756 0.0399 -0.0709 0.0690 0.7705 -0.0347 -0.1688 0.0081 -0.0007 32 O1 2py 0.0054 0.7709 -0.0107 0.0724 -0.0892 -1.2237 0.0535 0.1716 -0.0358 0.0054 33 O1 2py -0.0512 -0.5470 0.3773 0.2491 -0.0024 0.2531 -0.4099 -0.5525 -0.1033 0.0032 34 O1 3d2- 0.0141 0.0093 0.0068 0.0224 -0.0009 -0.0734 -0.0032 -0.0033 -0.0104 -0.1219 35 O1 3d1- -0.0038 0.0030 0.0112 -0.0140 0.0065 0.0074 -0.0003 0.0003 -0.0224 -0.3287 36 O23 1s 0.0390 0.0082 0.0781 0.0237 0.0097 -0.2027 -0.0287 -0.1132 0.0047 0.2887 37 O23 1s -0.2354 0.0116 -0.2726 -0.2049 -0.0611 -0.1085 -0.0214 -0.3287 -0.0337 0.7000 38 O23 2px -0.1308 -0.9962 -0.1088 -0.2098 0.0915 -0.7874 0.0736 -0.4684 -0.1170 0.1357 39 O23 2px 0.0027 1.3202 -0.2061 0.1203 -0.1488 1.4590 0.0213 1.1889 0.2912 -0.3510 40 O23 2px 0.1869 -0.9975 0.0785 0.2345 -0.1609 0.1159 0.0757 0.6388 0.1140 -0.1993 41 O23 2py -0.1897 0.5678 -0.2631 -0.2230 -0.1951 0.1810 0.0084 -1.1693 -0.1872 0.2303 42 O23 2py -0.0294 -0.7644 -0.1776 0.0113 0.1408 0.0799 0.1967 2.4343 0.4387 -0.5913 43 O23 2py 0.2115 0.5361 0.8427 0.6780 0.4200 0.6881 -0.5383 -0.0536 -0.0462 -0.3496 44 O23 2pz -0.1690 -0.0053 -0.0444 0.1566 0.0372 -0.0554 0.2426 -0.2766 1.3670 0.0255 45 O23 2pz 0.0793 0.0034 -0.2924 -0.5623 -0.1578 0.1175 -0.4164 0.5158 -2.6709 -0.5191 46 O23 2pz -0.6169 0.0430 0.9403 -0.1998 -0.2304 -0.0968 0.5047 -0.2647 0.7580 -1.1831 47 O23 3d2- -0.0004 -0.0098 -0.0750 -0.0327 -0.0020 -0.0071 0.0457 0.1071 0.0159 -0.0094 48 O23 3d1- 0.0442 -0.0004 0.0837 0.0513 0.0049 -0.0027 -0.0110 -0.0315 0.1696 -0.5080 49 O23 3d0 0.0295 0.0000 0.0994 0.0625 0.0267 0.0314 -0.0603 -0.0916 -0.0214 0.2702 50 O23 3d1+ 0.0318 0.0029 0.0378 0.0322 0.0332 -0.0095 0.0010 -0.0187 0.1221 0.0874 51 O23 3d2+ 0.0154 -0.0172 0.0548 0.0315 0.0303 -0.0812 -0.0250 -0.0658 -0.0221 -0.1561 52 N12 1s -0.0104 -0.0008 -0.0049 0.0159 0.0048 -0.0188 0.0090 -0.0199 -0.0135 0.0022 53 N12 2px 0.1926 -0.2035 -0.3665 0.9176 -0.6064 0.0931 -0.1228 -0.0459 -0.0584 -0.0196 54 N12 2px -0.1603 0.2172 0.6205 -0.7287 0.4448 -0.2747 0.0031 -0.0282 -0.1922 0.0108 55 N12 2py 0.1406 0.1112 -0.0527 -0.2580 0.6353 0.0443 -0.7662 0.0636 0.1662 0.0119 56 N12 2py -0.0108 -0.1144 0.2795 0.4922 -0.4103 -0.1253 0.7067 -0.2404 -0.2440 -0.0019 57 N12 2pz 0.0474 0.0278 0.7798 -0.2794 -0.3044 0.0650 0.7176 0.0414 -0.0781 0.0011 58 N12 2pz 0.1292 -0.0314 -0.5959 0.5539 0.3804 0.1600 -0.6573 -0.0522 -0.2682 -0.0814 59 N3 2py -0.0952 -0.0723 0.1826 -0.3331 -0.6554 -0.0761 -0.5423 0.0899 0.1534 0.0236 60 N3 2py 0.1292 0.0682 -0.3156 0.4231 0.5558 0.1860 0.5529 -0.1121 0.0277 -0.0116 61 N45 1s 0.0142 0.0002 0.0121 0.0001 0.0013 -0.0166 -0.0093 -0.0205 0.0042 -0.0014 62 N45 2px 0.0516 0.0325 0.0822 -0.0334 -0.2749 0.0769 -0.0636 -0.0175 0.0285 0.0464 63 N45 2px 0.0613 0.0307 -0.0564 0.2407 0.3590 -0.2592 -0.0318 -0.1323 0.1229 0.1411 64 N45 2py -0.8315 -0.0059 0.2015 0.1825 0.2184 0.0855 -0.0641 0.1010 -0.0912 0.0664 65 N45 2py 0.8846 -0.0335 -0.1047 -0.1970 -0.2046 -0.1576 -0.0330 -0.2766 0.0680 -0.0778 66 N45 2pz -0.7326 0.0137 0.3467 0.1563 0.0616 -0.0440 -0.1581 -0.0232 -0.0369 -0.0653 67 N45 2pz 0.5379 -0.0139 -0.5493 -0.0541 -0.0077 -0.1230 0.1643 0.1225 -0.2850 -0.0620 68 N6 2py -0.3994 0.0205 -0.0232 0.3128 -0.0397 -0.0132 -0.0327 0.0721 -0.0669 -0.0066 69 N6 2py 0.3391 0.0189 0.0393 -0.4787 -0.0500 0.1356 0.0668 -0.0319 -0.0776 -0.1623 Orbital 51 52 Energy 2.2404 2.2437 1 FE1 2py 0.0004 -0.0105 2 FE1 2py 0.0032 -0.0829 3 FE1 2py -0.0038 0.0946 4 FE1 2py 0.0071 0.1206 5 FE1 2py 0.0029 0.0266 6 FE1 3d2- -0.0002 0.0096 7 FE1 3d2- 0.0005 -0.0621 8 FE1 3d2- -0.0013 -0.1193 9 FE1 3d1- 0.0008 -0.0416 10 FE1 3d1- -0.0025 0.0561 11 FE1 3d1- -0.0002 -0.2272 12 FE1 4f3- -0.0057 -0.0002 13 FE1 4f2- 0.0000 -0.0100 14 FE1 4f1- 0.0000 -0.0048 15 FE2 2py -0.0011 -0.0114 16 FE2 2py -0.0086 -0.0921 17 FE2 2py 0.0110 0.1083 18 FE2 2py -0.0137 0.0524 19 FE2 2py -0.0041 0.0299 20 FE2 3d2- -0.0007 0.0125 21 FE2 3d2- 0.0022 -0.0639 22 FE2 3d2- 0.0052 -0.1368 23 FE2 3d1- -0.0005 0.0288 24 FE2 3d1- 0.0011 -0.0305 25 FE2 3d1- -0.0060 0.1390 26 FE2 4f3- -0.0055 0.0000 27 FE2 4f2- -0.0003 0.0118 28 FE2 4f1- 0.0001 -0.0064 29 H23 1s 0.0023 0.0086 30 H23 1s 0.0065 -0.4097 31 O1 2py 0.0095 0.0107 32 O1 2py 0.0012 -0.0526 33 O1 2py -0.1173 0.0962 34 O1 3d2- 0.5852 -0.5005 35 O1 3d1- 0.0431 -0.0176 36 O23 1s -0.0171 1.3101 37 O23 1s -0.0281 1.9523 38 O23 2px 0.0164 -0.0574 39 O23 2px 0.0033 0.0936 40 O23 2px -0.2000 -0.2581 41 O23 2py -0.0110 -0.0807 42 O23 2py 0.0047 0.0623 43 O23 2py 0.1211 -0.2523 44 O23 2pz 0.0000 -0.0131 45 O23 2pz 0.0035 0.0270 46 O23 2pz 0.0126 -0.0473 47 O23 3d2- -0.5696 -0.6957 48 O23 3d1- -0.0335 -0.0487 49 O23 3d0 0.0034 -0.7013 50 O23 3d1+ 0.0636 0.0079 51 O23 3d2+ -0.9953 -0.1975 52 N12 1s 0.0000 -0.0011 53 N12 2px -0.0118 -0.0012 54 N12 2px 0.0365 0.0208 55 N12 2py 0.0070 -0.0219 56 N12 2py -0.0212 0.0379 57 N12 2pz 0.0003 -0.0337 58 N12 2pz -0.0009 0.1376 59 N3 2py -0.0071 -0.0098 60 N3 2py 0.0214 0.0007 61 N45 1s 0.0001 -0.0025 62 N45 2px -0.0158 -0.0077 63 N45 2px 0.0411 0.0302 64 N45 2py 0.0085 -0.0246 65 N45 2py -0.0247 0.0285 66 N45 2pz 0.0002 0.0364 67 N45 2pz 0.0023 -0.0987 68 N6 2py -0.0087 -0.0063 69 N6 2py 0.0259 -0.0105 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.068878 0.004744 3124 u2dudu dudu -0.392713 0.154223 3125 u2dudu uddu -0.226866 0.051468 3132 u2dudu duud -0.226977 0.051519 3133 u2dudu udud -0.130802 0.017109 3135 u2dudu uudd -0.184639 0.034092 3299 u2uddu dudu -0.226657 0.051373 3300 u2uddu uddu -0.130937 0.017144 3307 u2uddu duud -0.131002 0.017161 3308 u2uddu udud -0.075493 0.005699 3310 u2uddu uudd -0.106566 0.011356 3544 uud2du dudu 0.113215 0.012818 3545 uud2du uddu 0.065404 0.004278 3552 uud2du duud 0.065437 0.004282 3555 uud2du uudd 0.053227 0.002833 5133 u2duud dudu 0.226666 0.051377 5134 u2duud uddu 0.130947 0.017147 5135 u2duuu dddu 0.185602 0.034448 5144 u2duud duud 0.131007 0.017163 5145 u2duud udud 0.075998 0.005776 5146 u2duuu ddud 0.107188 0.011489 5149 u2duud uudd 0.106750 0.011396 5150 u2duuu dudd 0.151587 0.022979 5151 u2duuu uddd 0.117270 0.013752 5388 u2udud dudu 0.131245 0.017225 5389 u2udud uddu 0.075822 0.005749 5390 u2uduu dddu 0.106882 0.011424 5399 u2udud duud 0.075856 0.005754 5401 u2uduu ddud 0.061726 0.003810 5404 u2udud uudd 0.061811 0.003821 5405 u2uduu dudd 0.087323 0.007625 5406 u2uduu uddd 0.067539 0.004562 5745 uud2ud dudu -0.065900 0.004343 5747 uud2uu dddu -0.053366 0.002848 5949 u2uudd dudu 0.185175 0.034290 5950 u2uudd uddu 0.106991 0.011447 5951 u2uudu dddu 0.151425 0.022930 5960 u2uudd duud 0.107026 0.011455 5961 u2uudd udud 0.061801 0.003819 5962 u2uudu ddud 0.087346 0.007629 5965 u2uudd uudd 0.087117 0.007589 5966 u2uudu dudd 0.123647 0.015289 5967 u2uudu uddd 0.095599 0.009139 8344 ududu2 dudu -0.118711 0.014092 8345 ududu2 uddu -0.068570 0.004702 8355 ududu2 duud -0.068602 0.004706 8359 ududu2 uudd -0.055878 0.003122 8446 uuddu2 dudu 0.061097 0.003733 9211 uduud2 dudu -0.068529 0.004696 9466 uuudd2 dudu 0.053621 0.002875 11497 u2uuud dddu -0.117416 0.013787 11500 u2uuud ddud -0.067953 0.004618 11502 u2uuud dudd -0.095956 0.009208 11503 u2uuud uddd -0.074315 0.005523 11504 u2uuuu dddd -0.091162 0.008310 11785 uduuu2 dddu -0.056084 0.003145 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.22 1.02 Integral section 0.00 0.00 Orbital transfm. 16.69 17.03 3-part. density 1135.99 1136.15 Integral section 0.82 1.50 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 489 493 Cond nr: .20E+10 .20E+10 CPU sec: 1238.3 1205.9 2444.2 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .17E+08 .16E+06 CPU sec: 0.1 0.1 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .20E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .34E+10 .42E+09 CPU sec: 1334.2 1177.8 2512.1 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .25E+08 .40E+07 CPU sec: 3.0 2.1 5.1 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .26E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.4 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2575.8 2386.1 4961.8 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916068 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002009-0.050230-0.008427-0.168861-0.151137-0.067845-0.248719-0.754528-1.447738 0.010619 2 0.001948-0.050350-0.008535-0.168804-0.151356-0.068001-0.249115-0.754754-1.448965 0.002427 3 0.001940-0.050330-0.008541-0.168827-0.151321-0.068007-0.249119-0.754724-1.448929 0.000563 4 0.001944-0.050329-0.008540-0.168838-0.151326-0.068010-0.249117-0.754727-1.448943 0.000546 5 0.001943-0.050324-0.008542-0.168846-0.151318-0.068013-0.249118-0.754720-1.448938 0.000026 6 0.001943-0.050323-0.008542-0.168846-0.151317-0.068013-0.249118-0.754719-1.448935 0.000008 7 0.001943-0.050324-0.008541-0.168846-0.151318-0.068013-0.249118-0.754720-1.448935 0.000018 8 0.001943-0.050323-0.008542-0.168846-0.151317-0.068013-0.249118-0.754719-1.448935 0.000016 9 0.001943-0.050324-0.008542-0.168846-0.151317-0.068013-0.249118-0.754719-1.448935 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00048750 0.00145528 0.00194278 VJTIP 0.00006862 0.00006075 0.00012938 VJTIM -0.01469375 -0.03575914 -0.05045289 ATVX -0.00610816 -0.00243335 -0.00854151 AIVX -0.10033873 -0.06850709 -0.16884582 VJAIP -0.04258078 -0.03816348 -0.08074426 VJAIM -0.03652792 -0.03404517 -0.07057309 BVATP -0.00592566 -0.00056605 -0.00649171 BVATM -0.02183197 -0.03968898 -0.06152095 BJATP -0.08059150 -0.03669162 -0.11728312 BJATM -0.08382108 -0.04801367 -0.13183475 BJAIP -0.30876784 -0.18036069 -0.48912854 BJAIM -0.12670160 -0.13888932 -0.26559092 Summed: -0.82733285 -0.62160254 -1.44893540 Reference energy: -303.6182488373 E2 (Non-variational): -1.4489353957 Shift correction: -0.0251693214 E2 (Variational): -1.4741047171 Total energy: -305.0923535543 Residual norm: 0.0000000205 Reference weight: 0.73237 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0765541807 One Inactive Excited: -0.4160209019 Two Inactive Excited: -0.9563603130 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.34681235 -0.00006487 -0.00008359 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.34072352 0.00006599 0.00008328 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.31450025 -0.00002310 -0.00003074 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.29364493 0.00001059 0.00001493 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.28455275 -0.00000567 -0.00000647 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.27477351 0.00000295 0.00000424 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.26212659 0.00003154 0.00003879 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.25113840 -0.00000439 -0.00000695 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.24907777 -0.00000931 -0.00001333 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.24328720 -0.00000592 -0.00001152 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.23755336 -0.00001723 -0.00002047 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.22940129 -0.00002381 -0.00003868 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.22746513 0.00000291 0.00000668 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.21713890 -0.00001486 -0.00002117 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.21606394 -0.00000716 -0.00000996 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.21258040 -0.00001177 -0.00001305 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.21016780 0.00000255 0.00000807 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.19721566 0.00001113 0.00001491 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.19261121 0.00006673 0.00006964 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.17082935 -0.00000698 -0.00000629 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.16729570 -0.00001652 -0.00001508 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.07256860 0.00001752 0.00000980 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.06127078 0.00000046 -0.00000040 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.05609968 0.00005585 0.00002191 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.05230371 -0.00000051 0.00000266 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.04747730 -0.00001623 -0.00000475 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.04396466 -0.00005126 -0.00001686 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.03959452 -0.00007860 -0.00002235 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.03536995 -0.00012727 -0.00003173 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.03328527 -0.00015373 -0.00003615 0.00000001 VJTU 1 Mu1.0031 In1.007 -0.03173360 0.00008649 0.00001927 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.02896384 0.00004538 0.00000964 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.02750482 -0.00000850 -0.00000092 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.02647346 -0.00000977 -0.00000152 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.02583790 0.00001849 0.00000432 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.02141272 0.00007320 0.00001151 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.02027861 0.00004412 0.00000646 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.01829331 0.00004341 0.00000596 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.01662459 -0.00003521 -0.00000404 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.01442075 0.00002533 0.00000268 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.01135780 0.00001600 0.00000130 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.00793475 -0.00007173 -0.00000398 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.00477049 0.00000147 -0.00000035 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.00173481 0.00020220 0.00000251 0.00000000 VJTU 1 Mu1.0045 In1.007 0.00111358 0.00002616 -0.00000020 0.00000000 VJTU 1 Mu1.0046 In1.007 0.00235940 0.00005236 -0.00000066 0.00000000 VJTU 1 Mu1.0047 In1.007 0.00386637 0.00024195 -0.00000647 0.00000000 VJTU 1 Mu1.0048 In1.007 0.00471240 -0.00005542 0.00000200 0.00000000 VJTU 1 Mu1.0049 In1.007 0.00801555 -0.00013271 0.00000690 0.00000000 VJTU 1 Mu1.0050 In1.007 0.01274693 -0.00016998 0.00001461 0.00000000 VJTU 1 Mu1.0051 In1.007 0.01409213 -0.00008013 0.00000761 0.00000000 VJTU 1 Mu1.0052 In1.007 0.01593601 0.00005838 -0.00000609 0.00000000 VJTU 1 Mu1.0053 In1.007 0.01663055 0.00013277 -0.00001521 0.00000000 VJTU 1 Mu1.0054 In1.007 0.01744103 0.00000970 -0.00000155 0.00000000 VJTU 1 Mu1.0055 In1.007 0.01855016 -0.00014298 0.00001713 0.00000000 VJTU 1 Mu1.0056 In1.007 0.01924308 -0.00010988 0.00001450 0.00000000 VJTU 1 Mu1.0057 In1.007 0.01930164 -0.00025713 0.00003327 -0.00000001 VJTU 1 Mu1.0058 In1.007 0.02060553 0.00042397 -0.00005819 -0.00000002 VJTU 1 Mu1.0059 In1.007 0.02139024 0.00013163 -0.00001839 0.00000000 VJTU 1 Mu1.0060 In1.007 0.02276746 -0.00029742 0.00004542 -0.00000001 VJTU 1 Mu1.0061 In1.007 0.02300183 -0.00006016 0.00000966 0.00000000 VJTU 1 Mu1.0062 In1.007 0.02356340 0.00053652 -0.00008395 -0.00000005 VJTU 1 Mu1.0063 In1.007 0.02468133 -0.00048052 0.00007904 -0.00000004 VJTU 1 Mu1.0064 In1.007 0.02524464 0.00051739 -0.00008669 -0.00000004 VJTU 1 Mu1.0065 In1.007 0.02767944 0.00019623 -0.00003594 -0.00000001 VJTU 1 Mu1.0066 In1.007 0.02837028 -0.00009343 0.00001807 0.00000000 VJTU 1 Mu1.0067 In1.007 0.03008802 -0.00000550 0.00000118 0.00000000 VJTU 1 Mu1.0068 In1.007 0.03053178 0.00004590 -0.00000945 0.00000000 VJTU 1 Mu1.0069 In1.007 0.03460788 0.00002174 -0.00000613 0.00000000 VJTU 1 Mu1.0070 In1.007 0.03599954 -0.00009811 0.00002365 0.00000000 VJTU 1 Mu1.0071 In1.007 0.03628812 0.00013301 -0.00003283 0.00000000 VJTU 1 Mu1.0072 In1.007 0.03803943 -0.00000125 -0.00000030 0.00000000 VJTU 1 Mu1.0073 In1.007 0.03868296 0.00000225 -0.00000133 0.00000000 VJTU 1 Mu1.0074 In1.007 0.03920459 -0.00007651 0.00001920 0.00000000 VJTU 1 Mu1.0075 In1.007 0.04099898 -0.00002483 0.00000773 0.00000000 VJTU 1 Mu1.0076 In1.007 0.04273080 -0.00000294 0.00000043 0.00000000 VJTU 1 Mu1.0077 In1.007 0.04362564 0.00001530 -0.00000482 0.00000000 VJTU 1 Mu1.0078 In1.007 0.04620231 -0.00008877 0.00002543 0.00000000 VJTU 1 Mu1.0079 In1.007 0.04706715 -0.00001122 0.00000292 0.00000000 VJTU 1 Mu1.0080 In1.007 0.04816089 0.00000584 -0.00000207 0.00000000 VJTU 1 Mu1.0081 In1.007 0.04922743 -0.00010454 0.00003253 0.00000000 VJTU 1 Mu1.0082 In1.007 0.04974676 -0.00002346 0.00000576 0.00000000 VJTU 1 Mu1.0083 In1.007 0.05009577 0.00006744 -0.00002341 0.00000000 VJTU 1 Mu1.0084 In1.007 0.05029255 -0.00000701 0.00000190 0.00000000 VJTU 1 Mu1.0085 In1.007 0.05107944 0.00015590 -0.00005107 -0.00000001 VJTU 1 Mu1.0086 In1.007 0.05180518 -0.00001008 0.00000390 0.00000000 VJTU 1 Mu1.0087 In1.007 0.05262190 -0.00003481 0.00001187 0.00000000 VJTU 1 Mu1.0088 In1.007 0.05437336 -0.00006282 0.00002004 0.00000000 VJTU 1 Mu1.0089 In1.007 0.05718695 0.00011795 -0.00004246 -0.00000001 VJTU 1 Mu1.0090 In1.007 0.05778810 0.00003583 -0.00001391 0.00000000 VJTU 1 Mu1.0091 In1.007 0.06009854 0.00005593 -0.00002097 0.00000000 VJTU 1 Mu1.0092 In1.007 0.06158497 0.00000011 -0.00000217 0.00000000 VJTU 1 Mu1.0093 In1.007 0.06263856 0.00002625 -0.00000542 0.00000000 VJTU 1 Mu1.0094 In1.007 0.06438236 -0.00006943 0.00003702 0.00000000 VJTU 1 Mu1.0095 In1.007 0.06523482 0.00002394 -0.00001278 0.00000000 VJTU 1 Mu1.0096 In1.007 0.06687632 -0.00001417 0.00000836 0.00000000 VJTU 1 Mu1.0097 In1.007 0.06738086 0.00006398 -0.00002703 0.00000000 VJTU 1 Mu1.0098 In1.007 0.06798682 0.00001959 -0.00000691 0.00000000 VJTU 1 Mu1.0099 In1.007 0.06931333 -0.00004307 0.00002144 0.00000000 VJTU 1 Mu1.0100 In1.007 0.07004611 0.00003902 -0.00002636 0.00000000 VJTU 1 Mu1.0101 In1.007 0.07242781 -0.00000826 0.00000594 0.00000000 VJTU 1 Mu1.0102 In1.007 0.07408296 -0.00001457 0.00000657 0.00000000 VJTU 1 Mu1.0103 In1.007 0.07652939 0.00001514 -0.00000339 0.00000000 VJTU 1 Mu1.0104 In1.007 0.07747264 0.00002385 -0.00000961 0.00000000 VJTU 1 Mu1.0105 In1.007 0.07973310 0.00002891 -0.00001289 0.00000000 VJTU 1 Mu1.0106 In1.007 0.08058869 -0.00003502 0.00001804 0.00000000 VJTU 1 Mu1.0107 In1.007 0.08152161 0.00000184 -0.00000328 0.00000000 VJTU 1 Mu1.0108 In1.007 0.08369451 0.00000099 -0.00000337 0.00000000 VJTU 1 Mu1.0109 In1.007 0.08473231 0.00001823 -0.00001071 0.00000000 VJTU 1 Mu1.0110 In1.007 0.08667054 0.00001771 -0.00001160 0.00000000 VJTU 1 Mu1.0111 In1.007 0.08957943 -0.00002315 0.00001341 0.00000000 VJTU 1 Mu1.0112 In1.007 0.09115898 -0.00006396 0.00004080 0.00000000 VJTU 1 Mu1.0113 In1.007 0.09334485 -0.00001489 0.00000796 0.00000000 VJTU 1 Mu1.0114 In1.007 0.09453359 -0.00000301 0.00000064 0.00000000 VJTU 1 Mu1.0115 In1.007 0.09692554 0.00008732 -0.00005422 0.00000000 VJTU 1 Mu1.0116 In1.007 0.09860720 0.00005220 -0.00003539 0.00000000 VJTU 1 Mu1.0117 In1.007 0.10017400 0.00002822 -0.00001655 0.00000000 VJTU 1 Mu1.0118 In1.007 0.10037708 -0.00002274 0.00001665 0.00000000 VJTU 1 Mu1.0119 In1.007 0.10160169 0.00002659 -0.00002031 0.00000000 VJTU 1 Mu1.0120 In1.007 0.10262276 -0.00002782 0.00001918 0.00000000 VJTU 1 Mu1.0121 In1.007 0.10593449 -0.00002698 0.00002395 0.00000000 VJTU 1 Mu1.0122 In1.007 0.10844466 0.00001682 -0.00001335 0.00000000 VJTU 1 Mu1.0123 In1.007 0.11037879 0.00000307 -0.00000278 0.00000000 VJTU 1 Mu1.0124 In1.007 0.11292897 0.00008687 -0.00006073 -0.00000001 VJTU 1 Mu1.0125 In1.007 0.11451920 0.00000825 -0.00000820 0.00000000 VJTU 1 Mu1.0126 In1.007 0.11513842 0.00002818 -0.00002320 0.00000000 VJTU 1 Mu1.0127 In1.007 0.11676484 0.00003632 -0.00002986 0.00000000 VJTU 1 Mu1.0128 In1.007 0.11886946 0.00002925 -0.00002448 0.00000000 VJTU 1 Mu1.0129 In1.007 0.11931470 -0.00002245 0.00001101 0.00000000 VJTU 1 Mu1.0130 In1.007 0.12126581 -0.00000306 0.00000654 0.00000000 VJTU 1 Mu1.0131 In1.007 0.12343317 0.00000324 -0.00000270 0.00000000 VJTU 1 Mu1.0132 In1.007 0.12547441 -0.00000063 -0.00000021 0.00000000 VJTU 1 Mu1.0133 In1.007 0.12601522 0.00002852 -0.00001689 0.00000000 VJTU 1 Mu1.0134 In1.007 0.12969636 -0.00000803 0.00001026 0.00000000 VJTU 1 Mu1.0135 In1.007 0.13132081 0.00002066 -0.00002000 0.00000000 VJTU 1 Mu1.0136 In1.007 0.13740892 -0.00001510 0.00001267 0.00000000 VJTU 1 Mu1.0137 In1.007 0.13971548 0.00001168 -0.00001763 0.00000000 VJTU 1 Mu1.0138 In1.007 0.14195550 -0.00003232 0.00002988 0.00000000 VJTU 1 Mu1.0139 In1.007 0.14593308 0.00001559 -0.00001565 0.00000000 VJTU 1 Mu1.0140 In1.007 0.14756014 -0.00000941 0.00001460 0.00000000 VJTU 1 Mu1.0141 In1.007 0.15294459 -0.00001949 0.00001739 0.00000000 VJTU 1 Mu1.0142 In1.007 0.15445032 -0.00000009 0.00000322 0.00000000 VJTU 1 Mu1.0143 In1.007 0.15766073 -0.00002501 0.00001695 0.00000000 VJTU 1 Mu1.0144 In1.007 0.16128732 0.00002591 -0.00001144 0.00000000 VJTU 1 Mu1.0145 In1.007 0.16741356 0.00001563 -0.00000737 0.00000000 VJTU 1 Mu1.0146 In1.007 0.16923746 -0.00003239 0.00003087 0.00000000 VJTU 1 Mu1.0147 In1.007 0.17248867 0.00001647 -0.00001495 0.00000000 VJTU 1 Mu1.0148 In1.007 0.17356181 0.00002988 -0.00003408 0.00000000 VJTU 1 Mu1.0149 In1.007 0.17488066 0.00003637 -0.00003746 0.00000000 VJTU 1 Mu1.0150 In1.007 0.17789877 0.00000371 -0.00000049 0.00000000 VJTU 1 Mu1.0151 In1.007 0.18270989 -0.00003332 0.00004271 0.00000000 VJTU 1 Mu1.0152 In1.007 0.18442517 0.00002684 -0.00002826 0.00000000 VJTU 1 Mu1.0153 In1.007 0.18716513 -0.00002036 0.00002090 0.00000000 VJTU 1 Mu1.0154 In1.007 0.19361418 -0.00000536 0.00000472 0.00000000 VJTU 1 Mu1.0155 In1.007 0.19739347 -0.00002578 0.00002914 0.00000000 VJTU 1 Mu1.0156 In1.007 0.20014655 -0.00001156 0.00001647 0.00000000 VJTU 1 Mu1.0157 In1.007 0.20193461 0.00001996 -0.00001817 0.00000000 VJTU 1 Mu1.0158 In1.007 0.20490313 0.00001626 -0.00002155 0.00000000 VJTU 1 Mu1.0159 In1.007 0.20856177 0.00000470 0.00000264 0.00000000 VJTU 1 Mu1.0160 In1.007 0.20978463 0.00002830 -0.00003941 0.00000000 VJTU 1 Mu1.0161 In1.007 0.21799111 -0.00001186 0.00001809 0.00000000 VJTU 1 Mu1.0162 In1.007 0.22202476 0.00000724 -0.00001941 0.00000000 VJTU 1 Mu1.0163 In1.007 0.22364812 0.00001465 -0.00002173 0.00000000 VJTU 1 Mu1.0164 In1.007 0.22562378 -0.00001203 0.00001861 0.00000000 VJTU 1 Mu1.0165 In1.007 0.23034509 -0.00001902 0.00001145 0.00000000 VJTU 1 Mu1.0166 In1.007 0.23312631 -0.00000518 -0.00000347 0.00000000 VJTU 1 Mu1.0167 In1.007 0.24278961 -0.00000714 0.00000878 0.00000000 VJTU 1 Mu1.0168 In1.007 0.24723338 0.00003260 -0.00004417 0.00000000 VJTU 1 Mu1.0169 In1.007 0.24816641 -0.00003770 0.00005533 0.00000000 VJTU 1 Mu1.0170 In1.007 0.25118413 0.00001522 -0.00002398 0.00000000 VJTU 1 Mu1.0171 In1.007 0.25923654 0.00001388 -0.00002056 0.00000000 VJTU 1 Mu1.0172 In1.007 0.26210607 0.00001890 -0.00001955 0.00000000 VJTU 1 Mu1.0173 In1.007 0.26759919 0.00000686 -0.00000384 0.00000000 VJTU 1 Mu1.0174 In1.007 0.26972434 -0.00006512 0.00008208 -0.00000001 VJTU 1 Mu1.0175 In1.007 0.27307161 -0.00002556 0.00003543 0.00000000 VJTU 1 Mu1.0176 In1.007 0.27708401 -0.00003502 0.00005250 0.00000000 VJTU 1 Mu1.0177 In1.007 0.27864360 -0.00000647 0.00000888 0.00000000 VJTU 1 Mu1.0178 In1.007 0.28113759 0.00000716 -0.00001131 0.00000000 VJTU 1 Mu1.0179 In1.007 0.28218295 -0.00005042 0.00006352 0.00000000 VJTU 1 Mu1.0180 In1.007 0.28265304 -0.00003333 0.00004596 0.00000000 VJTU 1 Mu1.0181 In1.007 0.28594626 -0.00005956 0.00007376 0.00000000 VJTU 1 Mu1.0182 In1.007 0.28927764 -0.00006640 0.00008239 -0.00000001 VJTU 1 Mu1.0183 In1.007 0.28949691 -0.00002788 0.00005048 0.00000000 VJTU 1 Mu1.0184 In1.007 0.29178151 -0.00002064 0.00000844 0.00000000 VJTU 1 Mu1.0185 In1.007 0.29213382 0.00008326 -0.00012418 -0.00000001 VJTU 1 Mu1.0186 In1.007 0.29298753 -0.00003765 0.00002753 0.00000000 VJTU 1 Mu1.0187 In1.007 0.29498791 0.00001172 0.00000601 0.00000000 VJTU 1 Mu1.0188 In1.007 0.29662482 -0.00010945 0.00013045 -0.00000001 VJTU 1 Mu1.0189 In1.007 0.29742235 -0.00001552 0.00003462 0.00000000 VJTU 1 Mu1.0190 In1.007 0.29822774 -0.00005242 0.00006663 0.00000000 VJTU 1 Mu1.0191 In1.007 0.29917227 -0.00000579 -0.00003845 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.37056127 0.00000058 0.00000039 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.36447243 -0.00003875 -0.00005186 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.33824916 -0.00000069 -0.00000276 0.00000000 VJTU 1 Mu1.0004 In1.008 -0.31739385 0.00000426 -0.00000002 0.00000000 VJTU 1 Mu1.0005 In1.008 -0.30830167 -0.00000538 -0.00000790 0.00000000 VJTU 1 Mu1.0006 In1.008 -0.29852243 -0.00000889 -0.00001237 0.00000000 VJTU 1 Mu1.0007 In1.008 -0.28587551 -0.00001237 -0.00001732 0.00000000 VJTU 1 Mu1.0008 In1.008 -0.27488731 0.00000144 -0.00000009 0.00000000 VJTU 1 Mu1.0009 In1.008 -0.27282669 -0.00000233 -0.00000301 0.00000000 VJTU 1 Mu1.0010 In1.008 -0.26703612 0.00000032 -0.00000532 0.00000000 VJTU 1 Mu1.0011 In1.008 -0.26130227 -0.00000263 -0.00000349 0.00000000 VJTU 1 Mu1.0012 In1.008 -0.25315021 -0.00001997 -0.00002606 0.00000000 VJTU 1 Mu1.0013 In1.008 -0.25121405 0.00001326 0.00001446 0.00000000 VJTU 1 Mu1.0014 In1.008 -0.24088782 0.00000095 0.00000088 0.00000000 VJTU 1 Mu1.0015 In1.008 -0.23981285 0.00002682 0.00003069 0.00000000 VJTU 1 Mu1.0016 In1.008 -0.23632932 0.00000112 0.00000297 0.00000000 VJTU 1 Mu1.0017 In1.008 -0.23391671 0.00000644 0.00000732 0.00000000 VJTU 1 Mu1.0018 In1.008 -0.22096458 0.00001542 0.00001666 0.00000000 VJTU 1 Mu1.0019 In1.008 -0.21636013 -0.00000895 -0.00000931 0.00000000 VJTU 1 Mu1.0020 In1.008 -0.19457826 -0.00000331 -0.00000501 0.00000000 VJTU 1 Mu1.0021 In1.008 -0.19104461 -0.00000584 -0.00000552 0.00000000 VJTU 1 Mu1.0022 In1.008 -0.09631752 -0.00001672 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Mu2.0021 In2.003 In1.015 0.27485706 0.00016727 -0.00021902 -0.00000004 VJTIP 2 Mu2.0022 In2.003 In1.015 0.29976900 -0.00045450 0.00062960 -0.00000029 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.16518394 0.00000017 -0.00000648 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.15376486 -0.00002806 -0.00002506 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.14029911 -0.00006257 -0.00005381 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.11939541 0.00004169 0.00004663 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.11183103 -0.00004551 -0.00003145 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.10702484 -0.00006094 -0.00004837 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.10272774 0.00000303 -0.00000622 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.08828202 0.00002149 0.00001098 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 -0.06926527 -0.00004743 -0.00003082 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 -0.05330942 -0.00000918 0.00001214 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 -0.04530893 0.00007851 0.00002927 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 -0.01161630 -0.00001690 -0.00000163 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.016 0.12252554 0.00008638 -0.00007672 -0.00000001 VJTIP 2 Mu2.0014 In2.003 In1.016 0.15740923 -0.00010300 0.00008002 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.016 0.18431285 -0.00004908 0.00004465 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.016 0.18750885 0.00006497 -0.00007826 -0.00000001 VJTIP 2 Mu2.0017 In2.003 In1.016 0.20394944 0.00014957 -0.00016275 -0.00000002 VJTIP 2 Mu2.0018 In2.003 In1.016 0.21767650 -0.00053508 0.00066512 -0.00000036 VJTIP 2 Mu2.0019 In2.003 In1.016 0.23615998 0.00007435 -0.00009951 -0.00000001 VJTIP 2 Mu2.0020 In2.003 In1.016 0.23719576 -0.00004165 0.00007835 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.016 0.24371320 -0.00038645 0.00050043 -0.00000019 VJTIP 2 Mu2.0022 In2.003 In1.016 0.26862515 -0.00028618 0.00038502 -0.00000011 VJTIP 2 Mu2.0023 In2.003 In1.016 0.28623845 0.00045988 -0.00063211 -0.00000029 VJTIP 2 Mu2.0024 In2.003 In1.016 0.28860954 -0.00012411 0.00012672 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.17745339 0.00002731 0.00002257 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.16603432 -0.00003977 -0.00003492 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.15256857 0.00005285 0.00004271 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.13166487 -0.00002245 -0.00001980 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.017 -0.12410048 0.00005852 0.00004078 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.017 -0.11929429 0.00001933 0.00001403 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.017 -0.11499720 -0.00000179 -0.00000162 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.017 -0.10055148 -0.00007475 -0.00004741 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.017 -0.08153472 0.00006533 0.00002428 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.017 -0.06557888 0.00016606 0.00006950 0.00000001 VJTIP 2 Mu2.0011 In2.003 In1.017 -0.05757838 -0.00000183 -0.00000301 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.017 -0.02388575 0.00002127 0.00000431 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.017 0.11025608 0.00005017 -0.00003760 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.017 0.14513977 -0.00020258 0.00018798 -0.00000004 VJTIP 2 Mu2.0015 In2.003 In1.017 0.17204339 -0.00002623 0.00002779 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.017 0.17523939 -0.00018232 0.00020236 -0.00000004 VJTIP 2 Mu2.0017 In2.003 In1.017 0.19167999 -0.00019285 0.00025387 -0.00000005 VJTIP 2 Mu2.0018 In2.003 In1.017 0.20540705 0.00047096 -0.00056647 -0.00000027 VJTIP 2 Mu2.0019 In2.003 In1.017 0.22389052 -0.00042595 0.00055961 -0.00000024 VJTIP 2 Mu2.0020 In2.003 In1.017 0.22492630 0.00012317 -0.00015138 -0.00000002 VJTIP 2 Mu2.0021 In2.003 In1.017 0.23144374 0.00003685 -0.00004756 0.00000000 VJTIP 2 Mu2.0022 In2.003 In1.017 0.25635569 0.00012546 -0.00014388 -0.00000002 VJTIP 2 Mu2.0023 In2.003 In1.017 0.27396900 0.00045730 -0.00065544 -0.00000030 VJTIP 2 Mu2.0024 In2.003 In1.017 0.27634008 -0.00029414 0.00046902 -0.00000014 VJTIP 2 Mu2.0001 In2.004 In1.007 0.03876049 -0.00000127 0.00000249 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 0.05017956 0.00004468 -0.00001727 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.06364531 -0.00001193 0.00000161 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.08454901 0.00003367 -0.00001936 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.09211340 -0.00001530 0.00000733 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.09691959 0.00001039 -0.00001011 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.10121668 0.00005546 -0.00004189 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.11566240 0.00001846 -0.00001941 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.13467916 -0.00022395 0.00015761 -0.00000004 VJTIP 2 Mu2.0010 In2.004 In1.007 0.15063500 -0.00015072 0.00012760 -0.00000002 VJTIP 2 Mu2.0011 In2.004 In1.007 0.15863550 -0.00007540 0.00006965 -0.00000001 VJTIP 2 Mu2.0012 In2.004 In1.007 0.19232813 -0.00006401 0.00007123 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 0.01501157 0.00000620 -0.00000049 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 0.02643065 -0.00000736 0.00000037 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.008 0.03989640 -0.00003195 0.00000527 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.008 0.06080010 0.00001973 -0.00000723 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.008 0.06836448 -0.00002088 0.00000887 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.008 0.07317067 -0.00000950 0.00000788 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.008 0.07746777 0.00001548 -0.00000251 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.008 0.09191349 0.00001332 -0.00002191 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.008 0.11093024 -0.00009364 0.00004604 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.008 0.12688609 -0.00008073 0.00004343 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.008 0.13488658 -0.00002062 0.00001599 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.008 0.16857921 -0.00005116 0.00006006 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.009 -0.53843630 -0.00001935 -0.00002899 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.009 -0.52701722 0.00002170 0.00001982 0.00000000 VJTIP 2 Mu2.0003 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0.00000003 VJTIP 2 Mu2.0016 In2.004 In1.009 -0.18574351 0.00022556 0.00024867 0.00000006 VJTIP 2 Mu2.0017 In2.004 In1.009 -0.16930292 0.00040187 0.00050572 0.00000020 VJTIP 2 Mu2.0018 In2.004 In1.009 -0.15557585 -0.00004837 -0.00003460 0.00000000 VJTIP 2 Mu2.0019 In2.004 In1.009 -0.13709238 0.00023284 0.00017657 0.00000004 VJTIP 2 Mu2.0020 In2.004 In1.009 -0.13605660 -0.00015542 -0.00013761 0.00000002 VJTIP 2 Mu2.0021 In2.004 In1.009 -0.12953916 -0.00021864 -0.00022541 0.00000005 VJTIP 2 Mu2.0022 In2.004 In1.009 -0.10462721 -0.00008171 -0.00005252 0.00000000 VJTIP 2 Mu2.0023 In2.004 In1.009 -0.08701391 0.00192373 0.00102927 0.00000198 VJTIP 2 Mu2.0024 In2.004 In1.009 -0.08464282 -0.00097802 -0.00053042 0.00000052 VJTIP 2 Mu2.0001 In2.004 In1.010 -0.61931691 -0.00000954 -0.00001472 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.010 -0.60789783 0.00000423 -0.00001150 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.010 -0.59443208 0.00001141 0.00004023 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.010 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0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.008 -0.08677989 0.00004943 0.00002704 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.008 -0.06587619 -0.00001083 -0.00001290 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.008 -0.05831181 -0.00000066 -0.00000372 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.008 -0.05350561 0.00002807 0.00000722 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.008 -0.04920852 0.00001645 0.00000105 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.008 -0.03476280 0.00002986 0.00000370 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.008 -0.01574604 0.00003406 0.00000670 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.008 0.00020980 0.00005657 -0.00000011 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.008 0.00821030 -0.00003830 0.00000215 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.008 0.04190293 -0.00000144 -0.00000028 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.008 0.17604476 0.00002664 -0.00002801 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.008 0.21092845 0.00022545 -0.00021787 -0.00000005 VJTIP 2 Mu2.0015 In2.006 In1.008 0.23783207 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0.00015228 0.00041059 0.00000006 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.86879848 0.00005592 0.00005772 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.85737940 -0.00000097 -0.00006324 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.84391365 0.00020233 0.00011578 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.82300995 0.00010172 0.00003369 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.81544557 0.00007923 0.00003140 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.81063938 0.00002637 0.00000263 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.80634228 0.00001727 -0.00004145 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.014 -0.79189656 0.00000812 -0.00006713 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 -0.77287980 -0.00012516 0.00005632 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 -0.75692396 0.00025568 0.00027346 0.00000007 VJTIP 2 Mu2.0011 In2.006 In1.014 -0.74892347 0.00018916 0.00017994 0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.014 -0.71523084 -0.00001041 -0.00003702 0.00000000 VJTIP 2 Mu2.0013 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0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.87140734 -0.00006819 -0.00006549 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.85794158 -0.00007941 -0.00007733 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.83703788 -0.00015816 -0.00013412 0.00000002 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.82947350 0.00001445 0.00004347 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.82466731 -0.00000741 -0.00002181 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.82037021 -0.00007809 -0.00015076 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.80592450 -0.00012923 -0.00017369 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.015 -0.78690774 0.00023984 0.00024769 0.00000006 VJTIP 2 Mu2.0010 In2.006 In1.015 -0.77095190 -0.00020119 -0.00013745 0.00000003 VJTIP 2 Mu2.0011 In2.006 In1.015 -0.76295140 -0.00008719 -0.00008143 0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.015 -0.72925877 0.00002708 0.00001715 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.015 -0.59511693 -0.00018708 -0.00020773 0.00000004 VJTIP 2 Mu2.0014 In2.006 In1.015 -0.56023324 -0.00056492 -0.00077716 0.00000044 VJTIP 2 Mu2.0015 In2.006 In1.015 -0.53332962 -0.00042775 -0.00062054 0.00000027 VJTIP 2 Mu2.0016 In2.006 In1.015 -0.53013362 -0.00016806 -0.00021771 0.00000004 VJTIP 2 Mu2.0017 In2.006 In1.015 -0.51369303 -0.00174046 -0.00222369 0.00000387 VJTIP 2 Mu2.0018 In2.006 In1.015 -0.49996597 -0.00067482 -0.00088698 0.00000060 VJTIP 2 Mu2.0019 In2.006 In1.015 -0.48148249 -0.00011584 -0.00014662 0.00000002 VJTIP 2 Mu2.0020 In2.006 In1.015 -0.48044672 -0.00006976 -0.00013001 0.00000001 VJTIP 2 Mu2.0021 In2.006 In1.015 -0.47392927 0.00143007 0.00208038 0.00000298 VJTIP 2 Mu2.0022 In2.006 In1.015 -0.44901732 -0.00002033 0.00007648 0.00000000 VJTIP 2 Mu2.0023 In2.006 In1.015 -0.43140402 0.00095035 0.00112924 0.00000107 VJTIP 2 Mu2.0024 In2.006 In1.015 -0.42903294 -0.00016568 -0.00010881 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.91397027 0.00000452 0.00001373 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.90255119 -0.00013456 -0.00015562 0.00000002 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.88908544 -0.00012405 -0.00014603 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.86818174 -0.00019142 -0.00018885 0.00000004 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.86061736 -0.00003876 -0.00006851 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.85581117 0.00005116 0.00006288 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.85151407 -0.00008886 -0.00003282 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.83706835 -0.00022941 -0.00030787 0.00000007 VJTIP 2 Mu2.0009 In2.006 In1.016 -0.81805159 0.00032252 0.00039891 0.00000013 VJTIP 2 Mu2.0010 In2.006 In1.016 -0.80209575 0.00017635 0.00035043 0.00000006 VJTIP 2 Mu2.0011 In2.006 In1.016 -0.79409526 -0.00000886 0.00002669 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 -0.76040263 0.00005413 0.00004782 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.016 -0.62626079 0.00011014 0.00014003 0.00000002 VJTIP 2 Mu2.0014 In2.006 In1.016 -0.59137710 0.00043195 0.00063309 0.00000027 VJTIP 2 Mu2.0015 In2.006 In1.016 -0.56447348 0.00010992 0.00012912 0.00000001 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.56127748 -0.00038719 -0.00049212 0.00000019 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.54483689 0.00041070 0.00050761 0.00000021 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.53110982 -0.00042302 -0.00053857 0.00000023 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.51262635 0.00009174 0.00012526 0.00000001 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.51159057 0.00103496 0.00126169 0.00000131 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.50507313 0.00068490 0.00106929 0.00000073 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.48016118 0.00090113 0.00127835 0.00000115 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.46254788 0.00151337 0.00180856 0.00000274 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.46017679 -0.00066813 -0.00062648 0.00000042 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.92623972 0.00004657 0.00005236 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.91482065 -0.00004600 -0.00000751 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.90135490 0.00010454 0.00014944 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.88045120 -0.00005371 -0.00007896 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.87288681 0.00003658 0.00002894 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.86808062 0.00006194 0.00010207 0.00000001 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.86378353 -0.00002961 0.00004527 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.84933781 -0.00006781 -0.00000254 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.017 -0.83032105 0.00011511 0.00001360 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.017 -0.81436521 0.00021935 0.00009278 0.00000002 VJTIP 2 Mu2.0011 In2.006 In1.017 -0.80636471 0.00012146 0.00010473 0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.017 -0.77267208 0.00003128 0.00005547 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.017 -0.63853025 0.00005075 0.00004924 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.017 -0.60364656 -0.00052239 -0.00071534 0.00000037 VJTIP 2 Mu2.0015 In2.006 In1.017 -0.57674293 -0.00009843 -0.00011676 0.00000001 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.57354693 -0.00004912 -0.00005579 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.55710634 -0.00020095 -0.00032773 0.00000007 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.54337928 0.00043839 0.00057424 0.00000025 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.52489581 0.00051879 0.00062140 0.00000032 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.52386003 0.00107051 0.00152929 0.00000164 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.51734259 0.00005223 0.00001323 0.00000000 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.49243064 -0.00014716 -0.00029906 0.00000004 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.47481733 0.00117103 0.00154228 0.00000181 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.47244625 -0.00069810 -0.00115458 0.00000081 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.10448265 0.00001226 0.00001707 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.09306357 -0.00009848 -0.00006708 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.07959782 -0.00006818 -0.00004306 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.05869412 -0.00000904 -0.00000341 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.007 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Mu2.0018 In2.007 In1.007 0.27837780 -0.00002972 0.00003314 0.00000000 VJTIP 2 Mu2.0019 In2.007 In1.007 0.29686127 -0.00041320 0.00057151 -0.00000024 VJTIP 2 Mu2.0020 In2.007 In1.007 0.29789705 0.00105630 -0.00146234 -0.00000154 VJTIP 2 Mu2.0001 In2.007 In1.008 -0.12823156 0.00000980 0.00001039 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.008 -0.11681249 0.00011712 0.00008545 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.008 -0.10334674 0.00019701 0.00012383 0.00000002 VJTIP 2 Mu2.0004 In2.007 In1.008 -0.08244303 -0.00001121 -0.00000571 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.008 -0.07487865 0.00013984 0.00007221 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.07007246 0.00004416 0.00001731 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.06577537 0.00004612 0.00002578 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.05132965 0.00010183 0.00002388 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 -0.03231289 0.00008704 0.00001506 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 -0.01635705 0.00001476 0.00000145 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 -0.00835655 -0.00011547 -0.00000773 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.008 0.02533608 0.00010257 -0.00001614 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.008 0.15947792 -0.00005132 0.00002763 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.008 0.19436161 -0.00013123 0.00013705 -0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.008 0.22126523 -0.00017111 0.00024155 -0.00000004 VJTIP 2 Mu2.0016 In2.007 In1.008 0.22446123 0.00006073 -0.00005647 0.00000000 VJTIP 2 Mu2.0017 In2.007 In1.008 0.24090182 -0.00016119 0.00018185 -0.00000003 VJTIP 2 Mu2.0018 In2.007 In1.008 0.25462888 0.00133412 -0.00178342 -0.00000238 VJTIP 2 Mu2.0019 In2.007 In1.008 0.27311235 -0.00043080 0.00062238 -0.00000027 VJTIP 2 Mu2.0020 In2.007 In1.008 0.27414813 -0.00091993 0.00129209 -0.00000119 VJTIP 2 Mu2.0021 In2.007 In1.008 0.28066558 0.00022949 -0.00031679 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.68167943 0.00000917 0.00007835 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.67026035 0.00001223 0.00002432 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.65679460 0.00004513 0.00002722 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.63589090 0.00000947 -0.00003287 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.62832652 0.00001281 0.00000445 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.62352033 -0.00004282 -0.00005640 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.009 -0.61922323 0.00001463 0.00000872 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 -0.60477751 0.00021461 0.00023110 0.00000005 VJTIP 2 Mu2.0009 In2.007 In1.009 -0.58576076 0.00010089 0.00011724 0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.009 -0.56980491 -0.00010452 -0.00020947 0.00000002 VJTIP 2 Mu2.0011 In2.007 In1.009 -0.56180442 -0.00000027 -0.00001845 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.009 -0.52811179 0.00003518 0.00004245 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.009 -0.39396995 0.00002385 0.00000589 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.009 -0.35908626 -0.00017537 -0.00012893 0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.009 -0.33218264 -0.00009849 -0.00004672 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.009 -0.32898664 0.00003270 0.00001947 0.00000000 VJTIP 2 Mu2.0017 In2.007 In1.009 -0.31254605 0.00025324 0.00029380 0.00000007 VJTIP 2 Mu2.0018 In2.007 In1.009 -0.29881899 -0.00001307 -0.00004715 0.00000000 VJTIP 2 Mu2.0019 In2.007 In1.009 -0.28033551 0.00029267 0.00034334 0.00000010 VJTIP 2 Mu2.0020 In2.007 In1.009 -0.27929973 -0.00087214 -0.00103387 0.00000090 VJTIP 2 Mu2.0021 In2.007 In1.009 -0.27278229 -0.00003545 -0.00012887 0.00000000 VJTIP 2 Mu2.0022 In2.007 In1.009 -0.24787034 -0.00024005 -0.00020257 0.00000005 VJTIP 2 Mu2.0023 In2.007 In1.009 -0.23025704 0.00054858 0.00060115 0.00000033 VJTIP 2 Mu2.0024 In2.007 In1.009 -0.22788595 -0.00017908 -0.00021193 0.00000004 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.76256004 -0.00001644 0.00001789 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.75114097 0.00008165 0.00011128 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.73767522 0.00009487 0.00003481 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0.00001008 0.00000105 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.008 -0.11253217 0.00007704 0.00005525 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.008 -0.10772598 0.00002785 0.00001412 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.008 -0.10342888 0.00002611 0.00001723 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.008 -0.08898317 0.00004433 0.00001408 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.008 -0.06996641 0.00003722 0.00001823 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.008 -0.05401057 0.00005928 0.00002134 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.008 -0.04601007 -0.00006710 -0.00002206 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.008 -0.01231744 0.00003340 0.00000418 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.008 0.12182440 -0.00003165 0.00001616 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.008 0.15670809 0.00001143 -0.00001471 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.008 0.18361171 -0.00001390 0.00003172 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.008 0.18680771 0.00003185 -0.00003029 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.008 0.20324830 0.00000587 -0.00002309 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.008 0.21697536 0.00080959 -0.00098789 -0.00000080 VJTIP 2 Mu2.0019 In2.008 In1.008 0.23545884 -0.00033271 0.00047194 -0.00000016 VJTIP 2 Mu2.0020 In2.008 In1.008 0.23649461 -0.00046401 0.00065271 -0.00000030 VJTIP 2 Mu2.0021 In2.008 In1.008 0.24301206 0.00003043 -0.00006445 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.008 0.26792401 0.00012669 -0.00020479 -0.00000003 VJTIP 2 Mu2.0023 In2.008 In1.008 0.28553731 -0.00021551 0.00035939 -0.00000008 VJTIP 2 Mu2.0024 In2.008 In1.008 0.28790839 -0.00002578 0.00004258 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.71933295 -0.00001271 -0.00000608 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.70791387 -0.00000494 0.00000049 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.69444812 0.00001272 0.00001415 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.67354442 0.00004975 0.00006441 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.66598004 0.00000451 -0.00000973 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.66117385 -0.00004892 -0.00005448 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.009 -0.65687675 0.00001887 0.00005376 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 -0.64243103 0.00013576 0.00011675 0.00000002 VJTIP 2 Mu2.0009 In2.008 In1.009 -0.62341428 0.00001877 -0.00003534 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.009 -0.60745843 0.00000175 0.00008809 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.009 -0.59945794 0.00003378 0.00006480 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.009 -0.56576531 0.00001929 0.00000482 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.009 -0.43162347 0.00007651 0.00014834 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.009 -0.39673978 0.00001772 0.00003136 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.009 -0.36983616 0.00001656 0.00003348 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.009 -0.36664016 0.00000676 -0.00001221 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.009 -0.35019957 0.00035343 0.00032332 0.00000011 VJTIP 2 Mu2.0018 In2.008 In1.009 -0.33647251 -0.00003332 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In1.010 -0.73775737 -0.00000738 0.00000843 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.72331165 0.00006229 -0.00001955 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.70429489 0.00010383 0.00006720 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.68833905 -0.00000029 0.00009547 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.68033855 -0.00003773 -0.00002084 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.64664592 0.00002475 0.00000747 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.51250409 -0.00002341 -0.00000195 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.47762039 0.00015577 0.00022381 0.00000003 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.45071677 0.00007107 0.00010987 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.44752077 -0.00003928 -0.00006798 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.43108018 0.00024548 0.00027325 0.00000007 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.41735312 0.00025306 0.00031743 0.00000008 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.39886965 0.00017595 0.00028296 0.00000005 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.39783387 -0.00017010 -0.00027896 0.00000005 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.39131643 0.00018836 0.00036832 0.00000007 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.36640448 0.00017780 0.00021876 0.00000004 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.34879117 0.00003952 0.00004787 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.010 -0.34642009 -0.00012004 -0.00013877 0.00000002 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.80796691 0.00000789 0.00001609 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.79654784 0.00000526 0.00000066 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.78308209 -0.00007730 -0.00001593 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.76217838 -0.00002096 -0.00005207 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.75461400 -0.00006230 -0.00004970 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.74980781 -0.00002569 -0.00001422 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.74551072 -0.00000322 -0.00000321 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 -0.73106500 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0.00023785 0.00032931 0.00000008 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.43028351 -0.00009127 -0.00011354 0.00000001 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.42791243 -0.00006936 -0.00009443 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.89115662 -0.00003174 -0.00002382 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.87973755 0.00004214 -0.00000882 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.86627180 0.00011845 0.00002083 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.84536810 0.00008751 0.00009659 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.83780371 0.00004083 0.00001363 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.83299752 0.00003362 0.00002099 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.82870043 -0.00001167 -0.00001976 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.81425471 0.00011993 0.00002785 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 -0.79523795 -0.00002597 -0.00006065 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.013 -0.77928211 0.00009996 0.00018256 0.00000002 VJTIP 2 Mu2.0011 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0.00000013 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.43736315 -0.00006900 -0.00002391 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.92301884 -0.00000630 -0.00001119 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.91159977 0.00007681 -0.00003199 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.89813402 0.00004728 -0.00002671 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.87723032 -0.00000818 -0.00004488 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.86966593 -0.00001017 -0.00008473 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.86485974 -0.00001102 -0.00004138 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.86056265 -0.00002649 -0.00005332 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.84611693 0.00003473 0.00007633 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 -0.82710017 0.00007435 0.00016242 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 -0.81114433 -0.00013667 -0.00025988 0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.014 -0.80314383 -0.00006458 -0.00010462 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 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0.00029828 0.00000008 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.92991465 0.00025786 0.00027305 0.00000007 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.90901095 0.00006239 0.00006352 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.90144657 0.00006372 0.00005299 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.89664038 0.00007097 0.00007044 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.89234328 0.00001544 0.00000922 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.87789756 -0.00006595 -0.00009210 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.85888081 -0.00005711 -0.00006712 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.015 -0.84292496 0.00012846 0.00013743 0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.015 -0.83492447 0.00003011 0.00003372 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 -0.80123184 0.00009365 0.00010750 0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 -0.66709000 -0.00015405 -0.00021745 0.00000003 VJTIP 2 Mu2.0014 In2.009 In1.015 -0.63220631 0.00002000 0.00002005 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.015 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Mu2.0004 In2.009 In1.016 -0.94015481 0.00018452 0.00018439 0.00000003 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.93259043 -0.00000601 -0.00002517 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.92778424 0.00003477 0.00003015 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.92348714 0.00000413 0.00000516 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.90904142 0.00002541 -0.00000084 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.89002466 -0.00022493 -0.00025156 0.00000006 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.87406882 0.00019809 0.00020395 0.00000004 VJTIP 2 Mu2.0011 In2.009 In1.016 -0.86606832 0.00018033 0.00019886 0.00000004 VJTIP 2 Mu2.0012 In2.009 In1.016 -0.83237570 0.00005903 0.00006278 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.016 -0.69823386 -0.00022153 -0.00029389 0.00000007 VJTIP 2 Mu2.0014 In2.009 In1.016 -0.66335017 -0.00032707 -0.00043341 0.00000014 VJTIP 2 Mu2.0015 In2.009 In1.016 -0.63644655 0.00036271 0.00048438 0.00000018 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.63325055 0.00104085 0.00145264 0.00000151 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.61680996 -0.00020224 -0.00025381 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.016 -0.60308289 0.00067456 0.00086127 0.00000058 VJTIP 2 Mu2.0019 In2.009 In1.016 -0.58459942 0.00070025 0.00094126 0.00000066 VJTIP 2 Mu2.0020 In2.009 In1.016 -0.58356364 0.00083763 0.00109419 0.00000092 VJTIP 2 Mu2.0021 In2.009 In1.016 -0.57704620 -0.00085786 -0.00114355 0.00000098 VJTIP 2 Mu2.0022 In2.009 In1.016 -0.55213425 -0.00079581 -0.00110250 0.00000088 VJTIP 2 Mu2.0023 In2.009 In1.016 -0.53452095 0.00001823 0.00004518 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.016 -0.53214986 -0.00011683 -0.00016973 0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.99821279 0.00003726 0.00004256 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.98679372 -0.00022852 -0.00025602 0.00000006 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.97332796 0.00020211 0.00022079 0.00000004 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.95242426 0.00013969 0.00014224 0.00000002 VJTIP 2 Mu2.0005 In2.009 In1.017 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Mu2.0018 In2.009 In1.017 -0.61535235 0.00078627 0.00095678 0.00000075 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.59686887 0.00079353 0.00105402 0.00000084 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.59583310 0.00019505 0.00026411 0.00000005 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.58931565 -0.00054495 -0.00071292 0.00000039 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.56440370 -0.00072296 -0.00098545 0.00000071 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.54679040 -0.00015750 -0.00025583 0.00000004 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.54441932 -0.00000122 -0.00000020 0.00000000 VJTIM 1 Mu1.0006 In1.004 In1.003 4.22972280 0.16017281 -0.03796463 -0.00608090 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.10082572 -0.00000632 -0.00000345 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.04571091 0.00000564 0.00000174 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.10350143 -0.00001345 0.00001109 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.16728910 -0.00000052 0.00000789 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.17792724 -0.00002703 0.00004548 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.18471263 0.00007465 -0.00011186 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.20574183 -0.00001362 0.00001542 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.27576234 0.00000776 -0.00001184 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.12457464 -0.00001813 0.00000864 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.06945983 0.00001689 -0.00000106 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.07975251 -0.00018971 0.00008283 -0.00000002 VJTIM 1 Mu1.0004 In1.009 In1.008 0.14354019 -0.00010369 0.00005513 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.15417833 -0.00001116 -0.00020866 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.16096371 0.00020266 0.00022541 0.00000005 VJTIM 1 Mu1.0007 In1.009 In1.008 0.18199291 -0.00000461 -0.00000972 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.25201342 0.00001549 -0.00002054 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.18170633 -0.00000733 -0.00000732 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.007 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Mu1.0006 In1.010 In1.008 0.08008310 0.00033317 0.00002595 0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.008 0.10111230 -0.00002727 0.00000413 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.008 0.17113281 0.00000626 -0.00000317 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.008 0.22286993 -0.00000280 0.00001958 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.75890312 0.00004040 0.00003817 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.70378831 0.00000131 0.00000294 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.55457597 0.00039186 0.00041678 0.00000016 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.49078830 0.00039448 0.00045756 0.00000018 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.48015015 0.00038504 0.00038584 0.00000015 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.47336477 -0.00021039 -0.00020374 0.00000004 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.45233557 -0.00002000 -0.00002200 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.38231506 0.00002661 0.00001861 0.00000000 VJTIM 1 Mu1.0009 In1.010 In1.009 -0.33057794 0.00008626 0.00010018 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0.00002684 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.33833128 -0.00006464 -0.00007271 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.24318406 0.00004744 0.00004951 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.009 -0.24234674 0.00005532 0.00003557 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.009 -0.23546610 -0.00003207 -0.00002068 0.00000000 VJTIM 1 Mu1.0013 In1.011 In1.009 -0.19507397 -0.00030400 -0.00034426 0.00000010 VJTIM 1 Mu1.0014 In1.011 In1.009 -0.19430141 0.00007186 0.00006203 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.009 -0.18634558 0.00041198 0.00043922 0.00000018 VJTIM 1 Mu1.0016 In1.011 In1.009 -0.16752598 0.00006651 0.00006048 0.00000000 VJTIM 1 Mu1.0017 In1.011 In1.009 -0.16267633 0.00006998 0.00007294 0.00000001 VJTIM 1 Mu1.0018 In1.011 In1.009 -0.12420500 -0.00047211 -0.00033313 0.00000016 VJTIM 1 Mu1.0019 In1.011 In1.009 -0.11448702 -0.00007170 -0.00005255 0.00000000 VJTIM 1 Mu1.0020 In1.011 In1.009 0.13068470 -0.00067475 0.00048067 -0.00000032 VJTIM 1 Mu1.0021 In1.011 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0.00000001 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.27595458 -0.00018181 -0.00021394 0.00000004 VJTIM 1 Mu1.0014 In1.011 In1.010 -0.27518203 0.00004929 0.00007287 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.010 -0.26722620 0.00015666 0.00018292 0.00000003 VJTIM 1 Mu1.0016 In1.011 In1.010 -0.24840659 -0.00018144 -0.00019293 0.00000004 VJTIM 1 Mu1.0017 In1.011 In1.010 -0.24355694 -0.00016627 -0.00016016 0.00000003 VJTIM 1 Mu1.0018 In1.011 In1.010 -0.20508562 0.00038118 0.00036509 0.00000014 VJTIM 1 Mu1.0019 In1.011 In1.010 -0.19536763 0.00030697 0.00027427 0.00000008 VJTIM 1 Mu1.0020 In1.011 In1.010 0.04980408 0.00009005 -0.00001932 0.00000000 VJTIM 1 Mu1.0021 In1.011 In1.010 0.05311106 0.00006168 -0.00002019 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.007 -0.26319867 -0.00001051 -0.00000980 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.007 -0.20808387 -0.00001863 -0.00001761 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.007 -0.05887153 -0.00000497 -0.00000292 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.007 0.00491615 -0.00026206 0.00000713 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.007 0.01555429 -0.00025962 0.00002380 -0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.007 0.02233967 -0.00010672 0.00001067 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.007 0.04336887 0.00004259 -0.00000936 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.007 0.11338939 -0.00004201 0.00002178 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.007 0.16512651 -0.00004896 0.00003923 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.007 0.26027373 -0.00001393 0.00001461 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.007 0.26111105 0.00000421 -0.00000884 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.007 0.26799169 0.00001748 -0.00001959 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.28694759 -0.00002759 -0.00000817 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 -0.23183278 -0.00000170 -0.00001339 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 -0.08262044 0.00005826 0.00003342 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.008 -0.01883277 -0.00001083 0.00000460 0.00000000 VJTIM 1 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0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.63606831 0.00003598 0.00003625 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.57228064 0.00057520 0.00059025 0.00000034 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.56164249 0.00060651 0.00061775 0.00000037 VJTIM 1 Mu1.0006 In1.012 In1.009 -0.55485711 0.00021035 0.00024628 0.00000005 VJTIM 1 Mu1.0007 In1.012 In1.009 -0.53382791 -0.00004385 -0.00005347 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.009 -0.46380740 0.00002464 0.00003004 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.41207028 0.00008767 0.00010610 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.31692305 -0.00002605 -0.00000275 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.31608573 0.00002544 -0.00000047 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.30920509 0.00002116 0.00000043 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.26881296 -0.00005184 -0.00006351 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.26804041 -0.00003318 -0.00004716 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.26008457 0.00003255 0.00002258 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.24126497 0.00015024 0.00019192 0.00000003 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.23641532 -0.00015640 -0.00019615 0.00000003 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.19794399 -0.00082475 -0.00080464 0.00000066 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.18822601 0.00096045 0.00090765 0.00000087 VJTIM 1 Mu1.0020 In1.012 In1.009 0.05694570 -0.00007699 0.00002566 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.009 0.06025268 -0.00005550 0.00001947 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.92127607 -0.00004809 -0.00003552 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.86616126 0.00003861 0.00003458 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.71694892 -0.00015001 -0.00013680 0.00000002 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.65316125 0.00007261 0.00012516 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.64252311 -0.00015867 -0.00011928 0.00000002 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.63573773 0.00073368 0.00071362 0.00000052 VJTIM 1 Mu1.0007 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0.00000051 VJTIM 1 Mu1.0020 In1.012 In1.010 -0.02393491 0.00028153 0.00003946 0.00000001 VJTIM 1 Mu1.0021 In1.012 In1.010 -0.02062793 -0.00021326 -0.00002770 0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.92902942 0.00012820 0.00007652 0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.87391461 -0.00005702 -0.00003430 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.72470227 0.00056107 0.00052328 0.00000029 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.66091460 0.00030792 0.00022312 0.00000007 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.65027646 0.00088730 0.00075922 0.00000067 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.64349107 -0.00158115 -0.00130855 0.00000207 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.62246187 0.00007022 0.00006346 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.55244136 0.00001656 0.00000945 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.50070424 -0.00011492 -0.00014010 0.00000002 VJTIM 1 Mu1.0010 In1.012 In1.011 -0.40555702 -0.00003301 -0.00005680 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.011 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0.27595674 -0.00010881 0.00010407 -0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.008 0.28391257 -0.00028461 0.00027007 -0.00000008 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.84984618 -0.00008844 -0.00012944 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.79473137 0.00009842 0.00012161 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.64551903 0.00000596 -0.00000878 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.58173136 -0.00086901 -0.00097753 0.00000085 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.57109321 -0.00023388 -0.00046060 0.00000011 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.56430783 0.00172410 0.00225929 0.00000390 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.54327863 -0.00008085 -0.00008971 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.009 -0.47325812 0.00000341 -0.00003190 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 -0.42152100 0.00010136 0.00012121 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.009 -0.32637377 -0.00006189 -0.00005453 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.009 -0.32553645 -0.00010119 -0.00014227 0.00000001 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.31865581 0.00009455 0.00015895 0.00000002 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.27826368 0.00022027 0.00030852 0.00000007 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.27749112 0.00006771 0.00009812 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.26953529 -0.00041238 -0.00057411 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.25071569 0.00003330 0.00003922 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24586604 -0.00010115 -0.00013065 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20739471 0.00093035 0.00094180 0.00000088 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19767673 0.00093883 0.00091864 0.00000086 VJTIM 1 Mu1.0020 In1.013 In1.009 0.04749499 0.00039647 -0.00011191 -0.00000004 VJTIM 1 Mu1.0021 In1.013 In1.009 0.05080196 -0.00029191 0.00008987 -0.00000003 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.93072679 -0.00003376 -0.00005863 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.87561198 0.00004996 0.00007730 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.72639964 -0.00019215 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In1.010 -0.33159630 -0.00002125 0.00001480 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.32674665 -0.00021298 -0.00026055 0.00000006 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.28827533 0.00000029 0.00001527 0.00000000 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.27855734 0.00066421 0.00078229 0.00000052 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.03338563 -0.00010489 -0.00001748 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.03007865 -0.00078523 -0.00013557 0.00000011 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.93848014 0.00008541 0.00005131 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.88336533 -0.00011354 -0.00013259 0.00000002 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.73415299 -0.00022290 -0.00019613 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.67036532 -0.00035746 -0.00035706 0.00000013 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.65972718 -0.00005389 -0.00023447 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.65294179 -0.00157194 -0.00160672 0.00000253 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.63191259 0.00005444 0.00006492 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.56189208 -0.00002616 -0.00002924 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.51015496 -0.00030427 -0.00036211 0.00000011 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.41500774 0.00008055 0.00008706 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.41417041 0.00001326 -0.00001065 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.40728977 -0.00004843 -0.00007680 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.36689764 -0.00000060 0.00007511 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.36612509 0.00013333 0.00018300 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.35816926 -0.00025424 -0.00021531 0.00000005 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.33934965 -0.00012418 -0.00020293 0.00000003 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.33450000 0.00026086 0.00034628 0.00000009 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29602868 0.00072818 0.00084487 0.00000062 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28631069 -0.00101430 -0.00118351 0.00000120 VJTIM 1 Mu1.0020 In1.013 In1.011 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Mu1.0012 In1.013 In1.012 -0.48102876 -0.00027803 -0.00022976 0.00000006 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.44063663 -0.00016997 -0.00018139 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.43986408 -0.00002483 -0.00000760 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.43190825 0.00026907 0.00026682 0.00000007 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.41308864 -0.00010301 -0.00009497 0.00000001 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.40823899 -0.00002206 -0.00001330 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.36976767 -0.00032587 -0.00038376 0.00000013 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.36004968 -0.00027164 -0.00032564 0.00000009 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.11487797 -0.00053428 -0.00034117 0.00000018 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.11157099 0.00047482 0.00030515 0.00000014 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.30451161 -0.00003153 -0.00003583 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.24939680 -0.00003248 -0.00002863 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.10018447 0.00036161 0.00020105 0.00000007 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.03639679 0.00032248 0.00006423 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.02575865 -0.00050292 -0.00008030 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.01897327 -0.00024046 -0.00002695 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.007 0.00205593 0.00001162 -0.00000021 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.07207645 -0.00006411 0.00002557 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12381357 -0.00000158 -0.00001105 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.21896079 -0.00002149 0.00002369 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.21979811 0.00006744 -0.00006351 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22667875 -0.00013395 0.00013778 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26707089 0.00017388 -0.00016998 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.26784344 -0.00028373 0.00028885 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27579927 0.00012903 -0.00012046 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29461888 -0.00026807 0.00027937 -0.00000007 VJTIM 1 Mu1.0017 In1.014 In1.007 0.29946853 -0.00020975 0.00020549 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.32826053 -0.00001188 0.00000564 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.27314572 -0.00004814 -0.00000851 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.12393338 0.00006333 0.00002596 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.06014571 0.00021025 0.00004493 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.04950757 -0.00034554 0.00006767 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.04272218 -0.00022905 0.00002257 -0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.02169298 0.00002676 0.00000299 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.04832753 0.00000271 -0.00000356 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.10006465 0.00006068 -0.00001585 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19521187 -0.00003449 0.00004409 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19604920 0.00002216 -0.00001456 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20292984 0.00002779 -0.00005995 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24332197 0.00003409 -0.00001103 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24409452 -0.00012856 0.00012308 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25205035 -0.00021573 0.00020632 -0.00000004 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27086996 -0.00013161 0.00010678 -0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27571961 0.00006899 -0.00002832 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.88170840 0.00010396 0.00007003 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.82659359 0.00009465 0.00010205 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.67738125 -0.00236921 -0.00229847 0.00000545 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.61359358 -0.00085019 -0.00086418 0.00000073 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.60295543 0.00132718 0.00136393 0.00000181 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.59617005 0.00048180 0.00058072 0.00000028 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.57514085 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0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.43139864 0.00013542 0.00022695 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.39100651 -0.00016381 -0.00019614 0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.39023396 0.00020716 0.00024803 0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38227813 -0.00031792 -0.00038036 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36345852 -0.00002370 -0.00002205 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35860887 0.00002283 0.00003209 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.32013755 -0.00010594 -0.00011822 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31041956 -0.00021155 -0.00025773 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.06524785 -0.00009870 -0.00002966 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.06194087 -0.00048599 -0.00017950 0.00000009 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.97034236 0.00003141 0.00000824 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.91522755 0.00012394 0.00002185 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 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Mu1.0016 In1.014 In1.011 -0.37121187 0.00023455 0.00026016 0.00000006 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36636222 -0.00007617 -0.00011816 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.32789090 -0.00036256 -0.00042209 0.00000015 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.31817291 0.00020913 0.00031018 0.00000006 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.07300120 -0.00097434 -0.00038994 0.00000038 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.06969422 0.00305116 0.00119849 0.00000366 VJTIM 1 Mu1.0001 In1.014 In1.012 -1.04408135 0.00000960 0.00000770 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.98896654 -0.00012927 -0.00007927 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.83975420 -0.00191688 -0.00151328 0.00000290 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.77596653 0.00098655 0.00084011 0.00000083 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.76532839 -0.00090901 -0.00078225 0.00000071 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.75854301 -0.00121376 -0.00100926 0.00000122 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.73751380 0.00002093 0.00002203 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.66749329 -0.00007778 -0.00009112 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.61575617 -0.00011472 -0.00010339 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.52060895 0.00028515 0.00028895 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.51977162 0.00029309 0.00028806 0.00000008 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.51289098 -0.00018255 -0.00015554 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.47249885 -0.00021470 -0.00021604 0.00000005 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.47172630 0.00019447 0.00022376 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.46377047 -0.00001497 -0.00004422 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.44495086 -0.00032423 -0.00034754 0.00000011 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.44010121 -0.00031022 -0.00034600 0.00000011 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.40162989 -0.00005265 -0.00003977 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.39191190 -0.00034486 -0.00040684 0.00000014 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.14674019 -0.00031117 -0.00023024 0.00000007 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.14343321 0.00057247 0.00041800 0.00000024 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.05353207 0.00003128 0.00005026 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.99841726 -0.00004851 0.00004819 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.84920492 0.00058862 0.00043035 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.78541725 -0.00078003 -0.00074724 0.00000058 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.77477911 0.00009084 0.00046924 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.76799372 -0.00034421 -0.00007631 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74696452 0.00002480 0.00004580 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.67694401 0.00008349 0.00007237 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62520689 0.00012785 0.00013531 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.53005967 -0.00023825 -0.00025544 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52922234 -0.00015010 -0.00006411 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52234170 0.00046548 0.00055311 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48194957 -0.00000068 -0.00009454 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48117702 -0.00029868 -0.00033242 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47322119 -0.00020337 -0.00022947 0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45440158 0.00033938 0.00037493 0.00000013 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44955193 0.00004031 0.00006805 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41108061 0.00019216 0.00020850 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40136262 -0.00017354 -0.00028783 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.15619091 0.00066849 0.00051091 0.00000034 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.15288393 -0.00127245 -0.00099780 0.00000127 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.31853955 0.00000725 0.00000734 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.26342474 0.00000273 0.00000138 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.11421240 -0.00015891 -0.00009831 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.05042473 -0.00028644 -0.00007929 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.03978658 0.00009114 0.00002499 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.03300120 0.00003568 0.00001016 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.01197200 0.00001944 0.00000109 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.05804851 0.00000354 -0.00000133 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.10978563 -0.00002920 0.00001981 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20493286 0.00000931 -0.00000895 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20577018 0.00000769 -0.00000773 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21265082 0.00006624 -0.00006361 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25304295 -0.00005580 0.00007178 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25381550 0.00014567 -0.00012962 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26177133 -0.00000056 0.00000284 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.28059094 0.00001502 -0.00001419 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28544059 0.00018358 -0.00018187 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.34228846 0.00000621 0.00001323 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.28717365 0.00001059 -0.00001690 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.13796132 0.00005740 0.00006112 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.07417364 -0.00012846 -0.00002814 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.06353550 0.00006912 -0.00004850 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.05675012 0.00028993 -0.00001045 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.03572091 -0.00003680 -0.00000486 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.03429960 0.00005783 -0.00001134 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08603672 0.00004171 -0.00002074 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18118394 0.00007814 -0.00006689 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18202126 -0.00004500 0.00005118 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.18890190 0.00016924 -0.00016056 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.22929404 0.00025156 -0.00023289 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.23006659 0.00015211 -0.00014358 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.23802242 -0.00051206 0.00048780 -0.00000025 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25684203 0.00012570 -0.00011423 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26169168 -0.00007563 0.00005327 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.89573633 -0.00003461 -0.00003770 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.84062152 -0.00001124 -0.00000786 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.69140918 0.00109705 0.00105054 0.00000115 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.62762151 0.00073676 0.00073295 0.00000054 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.61698337 -0.00026020 -0.00029781 0.00000008 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.61019799 0.00000594 0.00001417 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.58916878 -0.00003555 -0.00003576 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.51914827 -0.00001416 -0.00002523 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46741115 0.00006129 0.00007216 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.37226393 -0.00006360 -0.00005011 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.37142660 -0.00000846 0.00000692 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36454596 -0.00001880 -0.00006054 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32415383 0.00008155 0.00012174 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32338128 -0.00017777 -0.00020313 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31542545 0.00007789 0.00004687 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29660584 -0.00008058 -0.00007665 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.29175619 -0.00034783 -0.00036034 0.00000013 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.25328487 -0.00053703 -0.00060417 0.00000032 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.24356689 0.00060868 0.00068281 0.00000042 VJTIM 1 Mu1.0020 In1.015 In1.009 0.00160483 0.00027198 -0.00000241 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 0.00491181 -0.00030597 0.00000802 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.97661695 -0.00001991 -0.00002028 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.92150214 0.00006234 0.00004800 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.77228980 0.00065096 0.00061702 0.00000040 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.70850212 -0.00024478 -0.00020984 0.00000005 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.69786398 0.00022778 0.00020242 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.69107860 0.00067328 0.00060755 0.00000041 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.67004940 -0.00003346 -0.00003010 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.60002889 0.00002654 0.00002517 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54829176 0.00004173 0.00003906 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45314454 -0.00008462 -0.00008230 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45230722 0.00002085 0.00001603 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44542658 -0.00010377 -0.00011268 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40503445 0.00033244 0.00037367 0.00000012 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40426189 -0.00005850 -0.00004700 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39630606 -0.00024365 -0.00025148 0.00000006 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37748646 0.00010903 0.00012609 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37263681 -0.00007894 -0.00009761 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33416548 0.00013860 0.00016039 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32444750 0.00028022 0.00032806 0.00000009 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.07927578 0.00070641 0.00030945 0.00000022 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.07596881 -0.00011419 -0.00004927 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.98437029 0.00000078 -0.00000326 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.92925549 -0.00006883 -0.00002875 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.78004315 0.00055391 0.00040187 0.00000022 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.71625547 0.00030863 0.00024752 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.70561733 -0.00024128 -0.00007321 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.69883195 -0.00091141 -0.00064715 0.00000059 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.67780275 0.00005502 0.00004390 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.60778223 -0.00008614 -0.00009843 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55604511 -0.00010840 -0.00012224 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.46089789 -0.00012492 -0.00014733 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.46006057 -0.00015250 -0.00010706 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45317993 0.00023355 0.00019769 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41278779 -0.00067032 -0.00066400 0.00000045 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.41201524 -0.00019799 -0.00023525 0.00000005 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40405941 0.00097697 0.00101119 0.00000099 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38523980 -0.00023104 -0.00023477 0.00000005 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.38039015 0.00011516 0.00013624 0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.34191883 -0.00029629 -0.00033821 0.00000010 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33220085 -0.00040677 -0.00047140 0.00000019 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08702913 -0.00087528 -0.00046148 0.00000040 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08372216 0.00042652 0.00022106 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.05810929 -0.00000862 -0.00001310 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -1.00299448 0.00003962 0.00002607 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.85378214 0.00087067 0.00068725 0.00000060 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.78999446 -0.00062178 -0.00052513 0.00000033 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.77935632 0.00023588 0.00020291 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.77257094 0.00034220 0.00026896 0.00000009 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.75154174 0.00001270 0.00001195 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.68152123 -0.00000321 -0.00000726 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.62978410 -0.00006689 -0.00008258 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53463688 -0.00012945 -0.00013185 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53379956 -0.00015150 -0.00012310 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52691892 0.00008691 0.00008919 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48652679 0.00005344 0.00007304 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48575423 0.00001395 0.00001091 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47779840 0.00018618 0.00019742 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45897880 0.00001436 0.00003844 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45412915 0.00030170 0.00029607 0.00000009 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41565782 0.00045443 0.00054848 0.00000025 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40593984 -0.00029479 -0.00038228 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.16076812 0.00029081 0.00019610 0.00000006 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.15746115 0.00052285 0.00041515 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.06756000 0.00003585 0.00001300 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -1.01244520 -0.00001159 -0.00004224 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.86323286 -0.00015189 -0.00008822 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.79944518 0.00039661 0.00034887 0.00000014 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.78880704 -0.00007806 -0.00021054 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.78202166 0.00002895 -0.00010611 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.76099246 -0.00003808 -0.00002813 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.69097195 0.00012978 0.00013162 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63923482 0.00002834 0.00001262 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54408760 -0.00003413 -0.00002531 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54325028 -0.00032452 -0.00035428 0.00000011 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53636964 0.00035393 0.00032438 0.00000011 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49597750 0.00054778 0.00058533 0.00000032 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49520495 0.00007243 0.00004361 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48724912 -0.00071758 -0.00067298 0.00000048 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46842951 0.00009474 0.00007221 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46357987 0.00010306 0.00009171 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42510854 -0.00031255 -0.00038835 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41539056 -0.00001024 -0.00004936 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.17021884 0.00058447 0.00053277 0.00000031 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16691187 0.00020706 0.00012883 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.09942223 0.00003278 0.00001667 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.04430742 0.00003606 -0.00000371 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.89509508 0.00066967 0.00041062 0.00000027 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.83130740 -0.00034040 -0.00027964 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.82066926 0.00021484 0.00016628 0.00000004 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.81388388 0.00040809 0.00030953 0.00000013 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.79285468 -0.00004433 -0.00003445 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.72283417 0.00010449 0.00010770 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.67109704 0.00001676 0.00000991 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57594982 -0.00034931 -0.00033250 0.00000012 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57511250 -0.00062987 -0.00059044 0.00000037 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56823186 0.00062328 0.00059002 0.00000037 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52783973 0.00055942 0.00062261 0.00000035 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52706717 -0.00037444 -0.00042899 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51911134 -0.00027557 -0.00019157 0.00000005 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.50029174 0.00013654 0.00013160 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49544209 0.00005433 0.00007574 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45697076 0.00022295 0.00026319 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44725278 0.00013072 0.00016861 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.20208106 0.00068257 0.00062545 0.00000043 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.19877409 0.00023604 0.00019006 0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.34968340 -0.00001835 -0.00001810 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.29456860 0.00001127 0.00001158 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.14535626 -0.00014709 -0.00011923 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.08156858 -0.00029141 -0.00013211 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.07093044 -0.00009287 -0.00004329 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.06414506 0.00024765 0.00011000 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.04311586 0.00001824 0.00000251 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.02690465 -0.00003295 0.00000366 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.07864178 -0.00007020 0.00002887 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17378900 0.00002642 -0.00001503 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17462632 -0.00000813 0.00001083 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18150696 0.00007131 -0.00006518 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22189910 -0.00001707 0.00001415 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22267165 0.00014632 -0.00013559 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.23062748 0.00003363 -0.00004327 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.24944709 -0.00020247 0.00019840 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.007 0.25429673 0.00024602 -0.00022244 -0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29276806 0.00046347 -0.00051084 -0.00000024 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.37343232 -0.00005201 -0.00003067 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.31831751 0.00003231 0.00000060 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.16910517 -0.00021420 -0.00017070 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.10531750 -0.00010518 -0.00001914 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.09467936 -0.00015324 -0.00001205 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.08789397 0.00042937 -0.00012750 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.06686477 -0.00002076 0.00000283 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.00315574 -0.00007148 0.00000148 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05489286 -0.00007585 0.00002488 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15004008 0.00004236 -0.00003813 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.15087741 0.00003929 -0.00005039 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.15775805 -0.00007166 0.00009889 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.19815018 -0.00026065 0.00024091 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.19892273 0.00011243 -0.00009736 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.20687856 0.00026527 -0.00026089 -0.00000007 VJTIM 1 Mu1.0016 In1.016 In1.008 0.22569817 -0.00018153 0.00018040 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.23054782 -0.00010871 0.00006808 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.26901914 0.00025342 -0.00024238 -0.00000006 VJTIM 1 Mu1.0019 In1.016 In1.008 0.27873713 0.00015646 -0.00020336 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.92688019 0.00005008 0.00003358 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.87176538 -0.00002797 -0.00001654 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.72255304 0.00087255 0.00082681 0.00000072 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.65876537 0.00081894 0.00080990 0.00000066 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.64812722 0.00030922 0.00027535 0.00000009 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.64134184 -0.00065229 -0.00061927 0.00000040 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.62031264 -0.00002190 -0.00001784 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.55029213 0.00003483 0.00002231 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49855501 0.00011832 0.00013635 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.40340778 -0.00001892 -0.00000490 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40257046 -0.00000636 -0.00001107 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.39568982 -0.00007098 -0.00010719 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.35529769 0.00016350 0.00020531 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.35452514 -0.00012288 -0.00017017 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34656930 0.00000605 -0.00006917 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32774970 0.00023417 0.00031192 0.00000007 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.32290005 -0.00052050 -0.00054257 0.00000028 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.28442872 -0.00090407 -0.00103321 0.00000093 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.27471074 0.00061329 0.00069851 0.00000043 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.02953903 -0.00006864 -0.00001003 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02623205 -0.00077231 -0.00011063 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.010 -1.00776080 -0.00008097 -0.00006498 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.95264599 0.00008821 0.00007211 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.80343365 -0.00001630 -0.00001992 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.73964598 -0.00004536 -0.00000286 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.72900784 -0.00010144 -0.00008726 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.72222246 0.00112687 0.00105240 0.00000119 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.70119325 -0.00005444 -0.00006235 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.63117274 -0.00002859 -0.00002094 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57943562 0.00001555 0.00001320 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48428840 -0.00005620 -0.00003351 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.48345107 -0.00004567 -0.00005688 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47657043 -0.00010261 -0.00010611 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43617830 -0.00022241 -0.00020528 0.00000005 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43540575 -0.00004824 -0.00004888 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42744992 0.00036721 0.00034264 0.00000013 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40863031 0.00001910 0.00002071 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40378066 -0.00021444 -0.00023533 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36530934 -0.00008098 -0.00010023 0.00000001 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35559135 0.00046762 0.00057001 0.00000027 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.11041964 -0.00055592 -0.00034811 0.00000019 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.10711266 -0.00001848 0.00004610 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -1.01551415 0.00017523 0.00009239 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.96039934 -0.00010464 -0.00005926 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.81118700 0.00217563 0.00193959 0.00000422 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.74739933 0.00048494 0.00038079 0.00000018 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.73676119 0.00092322 0.00070142 0.00000065 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.72997580 -0.00173993 -0.00116325 0.00000202 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.70894660 0.00006843 0.00005953 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.63892609 0.00019879 0.00017244 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58718897 0.00023513 0.00022566 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.49204175 -0.00010246 -0.00012839 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.49120442 -0.00013189 -0.00014622 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48432378 0.00027166 0.00028502 0.00000008 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44393165 0.00084828 0.00094583 0.00000080 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.44315910 -0.00023326 -0.00026413 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43520327 -0.00104307 -0.00114704 0.00000120 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41638366 0.00044384 0.00053144 0.00000024 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.41153401 0.00029637 0.00032264 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37306269 -0.00076507 -0.00089086 0.00000068 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36334470 -0.00019510 -0.00026109 0.00000005 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.11817299 0.00114306 0.00078169 0.00000089 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.11486601 -0.00168219 -0.00110163 0.00000185 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.08925314 -0.00001314 -0.00001273 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.03413833 0.00005956 0.00003916 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.88492599 0.00057037 0.00043076 0.00000025 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.82113832 -0.00025929 -0.00024083 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.81050018 0.00032468 0.00024798 0.00000008 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.80371480 0.00054078 0.00044787 0.00000024 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.78268559 0.00001680 0.00000767 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.71266508 -0.00002305 -0.00002782 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.66092796 0.00004811 0.00002756 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56578074 -0.00005076 -0.00004246 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.56494341 -0.00017887 -0.00014155 0.00000003 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55806277 0.00000436 0.00000646 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51767064 -0.00008475 -0.00004987 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51689809 -0.00000933 -0.00000980 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50894226 0.00017087 0.00014749 0.00000003 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.49012265 -0.00013208 -0.00013826 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48527300 0.00038414 0.00036732 0.00000014 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44680168 0.00017411 0.00021322 0.00000004 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43708369 0.00022517 0.00024742 0.00000006 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19191198 -0.00055389 -0.00049528 0.00000027 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.18860500 -0.00022024 -0.00012542 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.09870386 -0.00010459 -0.00002495 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.04358905 0.00008923 0.00002046 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.89437671 -0.00079930 -0.00059376 0.00000047 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.83058904 -0.00005304 -0.00006499 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.81995090 -0.00014831 -0.00001114 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.81316552 0.00068291 0.00024266 0.00000017 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.79213631 -0.00001274 -0.00001451 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.72211580 -0.00017335 -0.00011781 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.67037868 -0.00016579 -0.00015767 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57523146 0.00013203 0.00012490 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.57439413 0.00052021 0.00049731 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56751349 -0.00101058 -0.00107056 0.00000108 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52712136 -0.00060587 -0.00064143 0.00000039 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52634881 0.00008631 0.00007589 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51839298 0.00087058 0.00100210 0.00000087 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.49957337 -0.00014077 -0.00017493 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49472372 0.00013869 0.00011707 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45625240 0.00014089 0.00014449 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44653441 0.00061898 0.00070632 0.00000044 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20136270 -0.00065938 -0.00067728 0.00000045 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.19805572 0.00185363 0.00172876 0.00000320 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.13056608 -0.00010663 -0.00007780 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.07545127 0.00017433 0.00007645 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.92623893 0.00399702 0.00316760 0.00001266 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.86245126 -0.00094735 -0.00074831 0.00000071 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.85181312 0.00093273 0.00068460 0.00000064 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.84502774 0.00138481 0.00105261 0.00000146 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.82399853 -0.00001250 -0.00002371 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.75397802 -0.00009130 -0.00004657 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.70224090 -0.00017542 -0.00014592 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60709368 -0.00018015 -0.00016073 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60625635 0.00020069 0.00027662 0.00000006 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.59937571 -0.00076475 -0.00086581 0.00000066 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.55898358 -0.00039426 -0.00024818 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55821103 -0.00024889 -0.00029831 0.00000007 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.55025520 0.00086538 0.00093791 0.00000081 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.53143559 0.00009743 0.00007698 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52658594 0.00030345 0.00031411 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48811462 0.00013554 0.00014229 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47839663 0.00008404 0.00013472 0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23322492 -0.00026415 -0.00032436 0.00000009 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.22991794 0.00175521 0.00170529 0.00000299 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.14459402 0.00002087 0.00003042 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.08947921 -0.00002740 -0.00001563 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.94026687 -0.00158762 -0.00131290 0.00000208 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.87647919 0.00051493 0.00039427 0.00000020 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.86584105 -0.00016400 -0.00011162 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.85905567 -0.00036557 -0.00026717 0.00000010 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.83802647 -0.00001807 -0.00002351 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.76800596 -0.00006790 -0.00005191 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.71626883 -0.00009046 -0.00008521 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.62112161 0.00002341 0.00003612 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.62028429 -0.00030319 -0.00028695 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.61340365 0.00043682 0.00043797 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.57301152 -0.00062776 -0.00061271 0.00000038 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.57223896 0.00001708 0.00002432 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.56428313 0.00078159 0.00073000 0.00000057 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.54546353 -0.00019574 -0.00019996 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.54061388 -0.00019876 -0.00018302 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.50214255 -0.00037690 -0.00043186 0.00000016 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.49242457 0.00035588 0.00043090 0.00000015 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.24725285 -0.00122056 -0.00131787 0.00000161 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24394588 0.00079925 0.00090703 0.00000072 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.36195286 -0.00002192 -0.00002269 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.30683805 -0.00002074 -0.00002236 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.15762571 0.00016191 0.00012485 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.09383804 0.00000783 0.00000031 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.08319990 -0.00038003 -0.00019472 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.07641451 -0.00002936 -0.00000063 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.05538531 0.00001441 0.00000295 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.01463520 -0.00003055 0.00000168 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.06637232 -0.00004380 0.00001587 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16151954 -0.00005033 0.00003742 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16235687 -0.00002075 0.00001235 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.16923751 0.00000747 -0.00000651 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.20962964 0.00019314 -0.00016881 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21040219 -0.00003264 0.00003009 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.21835802 -0.00010953 0.00011141 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.23717763 -0.00025924 0.00023816 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24202728 0.00005188 -0.00005065 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28049860 0.00039499 -0.00043217 -0.00000017 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29021659 -0.00033227 0.00034371 -0.00000011 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.38570178 -0.00004369 -0.00001761 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.33058697 -0.00000273 0.00000980 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.18137463 -0.00010941 -0.00010895 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.11758695 0.00005114 0.00003184 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.10694881 -0.00032658 0.00011962 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.10016343 0.00018466 -0.00001554 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.07913423 -0.00001433 0.00000017 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 -0.00911372 -0.00005548 -0.00000348 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04262341 0.00000191 -0.00000151 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.13777063 -0.00000057 0.00000234 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.13860795 -0.00001802 0.00000077 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.14548859 0.00000135 0.00001285 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.18588072 -0.00011451 0.00012222 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.008 0.18665328 -0.00001747 0.00001909 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19460911 0.00011713 -0.00014680 -0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21342871 -0.00018112 0.00014931 -0.00000003 VJTIM 1 Mu1.0017 In1.017 In1.008 0.21827836 -0.00015911 0.00013960 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.25674969 0.00022980 -0.00022630 -0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.008 0.26646767 0.00028670 -0.00022735 -0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.93914964 0.00008565 0.00009886 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.88403483 0.00005755 0.00003104 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.73482250 -0.00120075 -0.00112203 0.00000135 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.67103482 -0.00000111 0.00001848 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.66039668 0.00105949 0.00111246 0.00000118 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.65361130 -0.00000560 -0.00007546 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.63258209 -0.00002285 -0.00003605 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.56256158 0.00005690 0.00008402 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.51082446 0.00006840 0.00007763 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41567724 0.00007642 0.00009513 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.41483992 0.00003480 0.00003221 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.40795928 -0.00002260 -0.00004272 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36756714 -0.00022221 -0.00034546 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36679459 0.00016791 0.00017081 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35883876 0.00018992 0.00029472 0.00000006 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.34001915 0.00050962 0.00051409 0.00000026 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33516950 -0.00001868 -0.00005795 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29669818 -0.00067503 -0.00079675 0.00000054 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28698020 0.00071527 0.00082016 0.00000059 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04180848 -0.00076079 -0.00017352 0.00000013 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.03850151 0.00008370 0.00001757 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.02003026 -0.00005211 -0.00002016 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.96491545 -0.00001186 -0.00001996 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.81570311 -0.00113257 -0.00100587 0.00000114 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.75191544 0.00018844 0.00019428 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.74127729 -0.00057356 -0.00044477 0.00000026 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.73449191 0.00022350 0.00015812 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.71346271 -0.00003128 -0.00003175 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.64344220 -0.00004389 -0.00001102 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.59170508 -0.00001306 0.00000316 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49655785 0.00009287 0.00010816 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.49572053 0.00004689 0.00003909 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.48883989 0.00000268 -0.00001756 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.44844776 -0.00032946 -0.00039175 0.00000013 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44767521 0.00007009 0.00008270 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.43971937 0.00023266 0.00033952 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.42089977 -0.00009203 -0.00011569 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41605012 -0.00019166 -0.00022236 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.37757879 -0.00010102 -0.00011911 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36786081 0.00040815 0.00048915 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.12268909 -0.00043506 -0.00026768 0.00000012 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.11938212 0.00023155 0.00013573 0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.02778361 0.00014196 0.00007669 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.97266880 -0.00000627 0.00000873 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.82345646 0.00084779 0.00078432 0.00000066 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.75966878 0.00011417 0.00008533 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.74903064 0.00122186 0.00076185 0.00000093 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.74224526 -0.00081805 -0.00056536 0.00000046 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.72121606 0.00004338 0.00003956 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.65119555 0.00016037 0.00013390 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.59945842 0.00008558 0.00007408 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50431120 0.00010478 0.00008276 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.50347388 0.00002242 0.00000295 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49659324 0.00000252 0.00002232 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45620111 0.00053162 0.00057355 0.00000030 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45542855 0.00007794 0.00009326 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44747272 -0.00062482 -0.00073340 0.00000046 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42865312 0.00049454 0.00054365 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42380347 0.00024817 0.00029409 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38533214 -0.00062226 -0.00074376 0.00000046 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37561416 -0.00056606 -0.00069166 0.00000039 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13044244 0.00017245 0.00019069 0.00000003 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.12713547 -0.00067030 -0.00045578 0.00000031 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.10152260 0.00000543 0.00002074 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.04640779 -0.00004600 -0.00003641 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.89719545 -0.00096796 -0.00074721 0.00000072 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.83340778 0.00039670 0.00030355 0.00000012 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.82276963 -0.00043654 -0.00035408 0.00000015 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.81598425 -0.00032703 -0.00028245 0.00000009 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.79495505 0.00002518 0.00002214 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.72493454 -0.00002114 0.00000166 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.67319742 0.00003056 0.00004143 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57805019 0.00016187 0.00012184 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57721287 0.00004695 0.00004685 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.57033223 -0.00006357 -0.00005317 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.52994010 0.00018243 0.00015519 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.52916755 0.00005093 0.00006447 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.52121171 -0.00033393 -0.00029212 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.50239211 -0.00033341 -0.00033014 0.00000011 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49754246 -0.00001755 -0.00001155 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45907113 0.00003150 0.00005505 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44935315 -0.00027007 -0.00031871 0.00000009 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.20418144 0.00023546 0.00028278 0.00000007 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.20087446 -0.00056819 -0.00055308 0.00000031 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.11097332 -0.00006056 0.00001075 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.05585851 0.00002843 0.00003632 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.90664617 -0.00018588 -0.00015268 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.84285850 -0.00047386 -0.00044127 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.83222035 -0.00014436 0.00023033 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.82543497 0.00025129 0.00014224 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.80440577 0.00005837 0.00004038 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.73438526 -0.00005544 -0.00003881 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.68264814 0.00006874 0.00006794 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58750091 -0.00011297 -0.00009605 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58666359 0.00023229 0.00030476 0.00000007 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.57978295 -0.00029253 -0.00031043 0.00000009 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.53939082 -0.00044645 -0.00056248 0.00000025 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53861826 -0.00010937 -0.00011968 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.53066243 0.00076500 0.00086806 0.00000066 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.51184283 0.00014038 0.00010374 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50699318 0.00021395 0.00020323 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46852185 0.00023154 0.00025301 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45880387 -0.00037913 -0.00037697 0.00000014 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21363215 -0.00003420 -0.00011172 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21032518 -0.00122780 -0.00106444 0.00000131 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.14283554 -0.00006377 -0.00002520 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.08772073 0.00009228 0.00010124 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.93850839 0.00275740 0.00216518 0.00000597 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.87472072 -0.00056145 -0.00045036 0.00000025 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.86408257 0.00051671 0.00048562 0.00000025 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.85729719 0.00090705 0.00074212 0.00000067 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.83626799 0.00003355 0.00002738 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.76624748 -0.00003123 -0.00002017 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71451036 0.00025775 0.00022044 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.61936313 -0.00019743 -0.00014261 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61852581 0.00020307 0.00027996 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.61164517 -0.00037046 -0.00037097 0.00000014 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.57125304 0.00009833 -0.00009684 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.57048049 -0.00014423 -0.00013836 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.56252465 0.00010667 0.00007581 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.54370505 0.00005033 0.00007606 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53885540 0.00007979 0.00008183 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.50038407 0.00007022 0.00007284 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.49066609 0.00038859 0.00040781 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.24549438 0.00048268 0.00048286 0.00000023 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24218740 -0.00240981 -0.00232984 0.00000561 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.15686347 0.00005116 0.00004234 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.10174866 -0.00005607 -0.00005203 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.95253632 -0.00157838 -0.00116387 0.00000184 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.88874865 0.00049282 0.00038370 0.00000019 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.87811051 -0.00022405 -0.00020064 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.87132513 -0.00042085 -0.00034190 0.00000014 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.85029592 -0.00002956 -0.00001730 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.78027541 0.00010113 0.00010168 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72853829 0.00003190 0.00005013 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.63339107 0.00022743 0.00016899 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.63255374 0.00005147 -0.00000495 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.62567310 0.00007623 0.00007903 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.58528097 0.00041796 0.00035828 0.00000015 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.58450842 0.00011526 0.00013277 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57655259 -0.00086764 -0.00074781 0.00000065 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.55773298 0.00011527 0.00007418 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.55288333 -0.00013240 -0.00012302 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.51441201 -0.00035486 -0.00040043 0.00000014 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.50469403 0.00002408 0.00004102 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.25952231 0.00063558 0.00076441 0.00000049 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25621533 0.00006508 -0.00007200 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.18800733 0.00000146 0.00004335 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.13289252 -0.00007657 -0.00006650 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.98368018 -0.00296496 -0.00230071 0.00000682 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.91989251 0.00052012 0.00039153 0.00000020 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.90925436 -0.00066504 -0.00043832 0.00000029 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.90246898 -0.00080721 -0.00069944 0.00000056 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.88143978 0.00000689 0.00000002 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.81141927 -0.00016978 -0.00010318 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.75968215 -0.00030426 -0.00024057 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.66453492 0.00026658 0.00021762 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.66369760 0.00001172 0.00000575 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.65681696 0.00022661 0.00016204 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.61642483 -0.00093199 -0.00098660 0.00000092 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.61565228 0.00017330 0.00018799 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.60769644 0.00107263 0.00116339 0.00000125 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.58887684 -0.00052056 -0.00051024 0.00000027 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.58402719 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0.00022944 0.00022977 0.00000005 VJTIM 1 Mu1.0018 In2.007 In2.004 -0.30439876 -0.00045910 -0.00025276 0.00000012 VJTIM 1 Mu1.0019 In2.007 In2.004 -0.29468077 0.00025538 0.00028861 0.00000007 VJTIM 1 Mu1.0020 In2.007 In2.004 -0.04950906 -0.00347999 -0.00096335 0.00000335 VJTIM 1 Mu1.0021 In2.007 In2.004 -0.04620208 0.00036944 0.00009400 0.00000003 VJTIM 1 Mu1.0001 In2.007 In2.005 -1.01883916 -0.00001708 -0.00002340 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.96372435 0.00000992 0.00001704 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.81451202 0.00001845 -0.00001124 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.75072434 -0.00541253 -0.00471597 0.00002553 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.74008620 -0.00010068 -0.00012293 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.73330082 0.00020350 0.00021133 0.00000004 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.71227161 0.00004277 -0.00000202 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.64225110 -0.00005084 0.00010209 -0.00000001 VJTIM 1 Mu1.0009 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0.00000001 VJTIM 1 Mu1.0001 In2.007 In2.006 -1.07352651 0.00005561 0.00003542 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.006 -1.01841170 0.00011420 0.00008775 0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.86919936 0.00087908 0.00065249 0.00000057 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.80541168 -0.00571440 -0.00490698 0.00002804 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.79477354 0.00118712 0.00103463 0.00000123 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.78798816 0.00055823 0.00051542 0.00000029 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.76695896 0.00007023 0.00004047 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.69693845 -0.00004484 0.00004662 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.64520132 0.00008002 0.00009447 0.00000001 VJTIM 1 Mu1.0010 In2.007 In2.006 -0.55005410 0.00014442 0.00026824 0.00000004 VJTIM 1 Mu1.0011 In2.007 In2.006 -0.54921678 -0.00052645 -0.00059027 0.00000031 VJTIM 1 Mu1.0012 In2.007 In2.006 -0.54233614 0.00013390 0.00014001 0.00000002 VJTIM 1 Mu1.0013 In2.007 In2.006 -0.50194401 0.00025218 0.00031573 0.00000008 VJTIM 1 Mu1.0014 In2.007 In2.006 -0.50117145 0.00006137 0.00023203 0.00000001 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.49321562 0.00030003 0.00030176 0.00000009 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.47439602 -0.00003442 -0.00028063 0.00000001 VJTIM 1 Mu1.0017 In2.007 In2.006 -0.46954637 0.00031123 0.00030952 0.00000010 VJTIM 1 Mu1.0018 In2.007 In2.006 -0.43107504 -0.00032262 -0.00030554 0.00000010 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.42135706 0.00029344 0.00033173 0.00000010 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.17618534 0.00152197 0.00130202 0.00000198 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.17287837 -0.00052465 -0.00041035 0.00000022 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.36239370 -0.00000011 0.00000052 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.30727889 -0.00001129 -0.00001251 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.15806655 0.00004913 0.00003648 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.09427887 0.00093075 0.00051433 0.00000048 VJTIM 1 Mu1.0005 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1 Mu1.0003 In2.008 In2.005 -0.85216553 -0.00005506 -0.00006991 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.78837786 -0.00351318 -0.00301091 0.00001058 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.77773972 -0.00003578 -0.00004567 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.77095434 0.00005908 0.00006838 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.74992513 0.00003581 0.00003627 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.67990462 -0.00007610 -0.00008355 0.00000001 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.62816750 -0.00002529 -0.00002983 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.005 -0.53302028 0.00001676 0.00000633 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.005 -0.53218295 -0.00006115 -0.00003807 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.005 -0.52530232 0.00003666 0.00002437 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.005 -0.48491018 -0.00001707 -0.00001041 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.005 -0.48413763 -0.00008008 -0.00011075 0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.005 -0.47618180 0.00000345 0.00000841 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.005 -0.45736219 -0.00009700 -0.00010701 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.005 -0.45251254 -0.00008697 -0.00009109 0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.005 -0.41404122 0.00060767 0.00021679 0.00000013 VJTIM 1 Mu1.0019 In2.008 In2.005 -0.40432324 -0.00004036 -0.00004563 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.005 -0.15915152 -0.00053840 -0.00045321 0.00000024 VJTIM 1 Mu1.0021 In2.008 In2.005 -0.15584455 -0.00001561 -0.00001172 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -1.11118003 0.00002481 0.00001408 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.006 -1.05606522 0.00005707 0.00004093 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.90685288 0.00043067 0.00030562 0.00000013 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.84306520 -0.00286559 -0.00246072 0.00000705 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.83242706 0.00055998 0.00045513 0.00000025 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.82564168 0.00031510 0.00030084 0.00000009 VJTIM 1 Mu1.0007 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0.00000007 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.21383886 0.00156997 0.00142408 0.00000224 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.21053189 -0.00038564 -0.00033482 0.00000013 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.12774687 -0.00000883 -0.00000369 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.07263206 -0.00002385 -0.00001835 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.92341972 -0.00017159 -0.00012906 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.85963205 0.00186254 0.00153612 0.00000286 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.84899391 -0.00022105 -0.00018216 0.00000004 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.84220853 -0.00014577 -0.00013221 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.82117932 -0.00002426 -0.00001725 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.75115881 0.00002682 0.00000310 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.69942169 -0.00002257 -0.00002695 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.60427447 -0.00010409 -0.00019159 0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.007 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1 Mu1.0003 In2.009 In2.003 -0.17581925 -0.00006407 -0.00004192 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.11203158 -0.00053199 -0.00030797 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.10139343 0.00040269 0.00020355 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.09460805 0.00027783 0.00013636 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.07357885 -0.00000246 -0.00000096 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 -0.00355834 0.00004073 0.00000065 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.04817878 -0.00000119 0.00000099 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14332601 0.00008011 -0.00005828 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14416333 0.00002304 -0.00001899 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15104397 0.00006201 -0.00004248 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19143610 -0.00024717 0.00020278 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19220865 0.00035629 -0.00029778 -0.00000011 VJTIM 1 Mu1.0015 In2.009 In2.003 0.20016449 -0.00011233 0.00009772 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.21898409 0.00024348 -0.00021893 -0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22383374 0.00027646 -0.00024778 -0.00000007 VJTIM 1 Mu1.0018 In2.009 In2.003 0.26230507 0.00004410 -0.00003991 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27202305 0.00006930 -0.00006845 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 -1.00225644 -0.00003959 -0.00003025 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.94714163 -0.00011210 -0.00008158 0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.79792929 0.00077003 0.00061783 0.00000048 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.73414162 0.00166794 0.00154842 0.00000258 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.72350348 -0.00131147 -0.00116890 0.00000153 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.71671810 -0.00088147 -0.00080952 0.00000071 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.69568889 -0.00000739 -0.00000842 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.62566838 -0.00007819 -0.00005187 0.00000000 VJTIM 1 Mu1.0009 In2.009 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0.00000027 VJTIM 1 Mu1.0001 In2.009 In2.005 -1.07424538 0.00001218 0.00000512 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.005 -1.01913058 0.00001360 0.00001100 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.86991824 -0.00024945 -0.00016999 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.80613056 -0.00001477 0.00002562 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.79549242 0.00024382 0.00021876 0.00000005 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.78870704 0.00005756 0.00006577 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.76767784 0.00000498 -0.00000292 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.69765732 0.00000986 0.00003997 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.64592020 0.00000297 0.00000959 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.55077298 0.00013479 0.00010140 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.54993566 0.00011919 0.00009901 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.54305502 -0.00003798 -0.00003371 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.50266288 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1 Mu1.0001 In2.009 In2.008 -1.18315309 -0.00000805 -0.00000554 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.12803828 -0.00002962 -0.00001889 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.97882595 -0.00008714 -0.00007957 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.91503827 0.00041234 0.00032869 0.00000014 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.90440013 -0.00028420 -0.00022055 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.89761475 -0.00020684 -0.00016756 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.87658554 -0.00000310 -0.00000353 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.80656503 -0.00002141 -0.00001644 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.75482791 -0.00001236 -0.00000914 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.65968069 0.00013532 0.00007961 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.65884336 0.00007676 0.00006186 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.65196273 0.00006299 0.00002274 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.61157059 0.00009903 0.00010060 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.61079804 -0.00014208 -0.00012926 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.60284221 0.00003327 0.00003721 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.58402260 -0.00013769 -0.00012908 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.57917295 -0.00017731 -0.00016613 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.54070163 -0.00003409 -0.00002281 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.53098365 -0.00004047 -0.00003960 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.28581193 0.00000617 0.00001992 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.28250496 -0.00008777 -0.00009612 0.00000001 VJTIM 2 Mu2.0005 In2.001 In1.003 4.21176641 0.15729132 -0.03744949 -0.00589048 VJTIM 2 Mu2.0005 In2.001 In1.004 4.20712449 0.10495718 -0.02501668 -0.00262568 VJTIM 2 Mu2.0007 In2.001 In1.004 4.21842292 0.13520005 -0.03215095 -0.00434681 VJTIM 2 Mu2.0021 In2.002 In1.005 4.16397473 0.12344463 -0.02984464 -0.00368416 VJTIM 2 Mu2.0022 In2.002 In1.005 4.21145952 0.13484469 -0.03222552 -0.00434544 VJTIM 2 Mu2.0023 In2.002 In1.006 4.21242485 -0.13224861 0.03160095 -0.00417918 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.07827421 -0.00001138 -0.00000554 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.05437518 -0.00002037 -0.00000771 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.07918442 -0.00013887 0.00006768 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.08612272 0.00017993 -0.00009513 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.14894928 -0.00068506 0.00060301 -0.00000041 VJTIM 2 Mu2.0006 In2.003 In1.009 0.15587859 -0.00065421 0.00059440 -0.00000039 VJTIM 2 Mu2.0007 In2.003 In1.009 0.16024770 0.00013532 -0.00012820 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.23018893 -0.00014270 0.00015835 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26125265 -0.00000461 0.00000507 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.15915482 -0.00000413 -0.00000612 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.13525579 0.00002350 0.00001606 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.00169620 -0.00009971 -0.00000112 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.00524210 0.00012702 -0.00000441 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.06806866 -0.00031715 0.00014104 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 0.07499798 -0.00062211 0.00029433 -0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.010 0.07936709 0.00021633 -0.00011761 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.010 0.14930832 0.00022584 -0.00021878 -0.00000005 VJTIM 2 Mu2.0009 In2.003 In1.010 0.18037204 -0.00001726 0.00001431 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 0.23964825 0.00000169 0.00000615 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.16690817 0.00001516 0.00001432 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.14300914 -0.00000542 -0.00000130 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.00944955 -0.00003311 -0.00000185 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.00251125 0.00004185 0.00000061 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.011 0.06031531 -0.00108854 0.00040642 -0.00000044 VJTIM 2 Mu2.0006 In2.003 In1.011 0.06724463 0.00021728 -0.00010467 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.011 0.07161374 -0.00009425 0.00005268 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.14155497 -0.00009778 0.00015917 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.011 0.17261869 0.00000315 -0.00000577 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.011 0.23189490 0.00006747 -0.00007522 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.24064717 0.00001179 0.00001340 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.21674813 0.00001618 0.00000817 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.08318854 0.00002148 0.00000840 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.07625024 -0.00001490 -0.00000294 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 -0.01342368 -0.00051054 -0.00003514 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.012 -0.00649436 -0.00066815 -0.00002533 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.012 -0.00212525 0.00002192 -0.00000028 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.06781598 0.00014560 -0.00006437 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.09887970 -0.00000997 0.00000410 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.15815591 0.00005074 -0.00003783 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24191011 0.00019329 -0.00017437 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24350791 0.00010141 -0.00009318 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.24885240 -0.00008072 0.00007516 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29078803 -0.00028717 0.00028443 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29110794 0.00003790 -0.00003557 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29770451 0.00023540 -0.00024911 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.25009788 0.00002222 0.00002784 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.22619885 0.00000835 0.00000174 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.09263926 0.00005953 0.00003741 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.08570096 0.00011210 0.00005702 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.02287440 0.00017903 0.00001615 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.01594508 0.00015425 0.00001379 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.01157597 -0.00028703 -0.00002264 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.013 0.05836526 0.00024286 -0.00010216 -0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.013 0.08942898 0.00001426 -0.00000614 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14870519 -0.00012106 0.00010334 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23245939 -0.00007296 0.00005511 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23405719 -0.00012257 0.00010483 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.23940168 0.00007200 -0.00006883 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28133731 0.00015665 -0.00014499 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28165722 -0.00011080 0.00010961 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28825379 -0.00028449 0.00027868 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.28196010 0.00001674 0.00002006 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.25806107 0.00003950 0.00005703 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.12450148 -0.00012451 -0.00008188 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.11756318 0.00000220 -0.00000429 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.05473662 -0.00178515 -0.00056942 0.00000102 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.04780730 0.00108486 0.00031611 0.00000034 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.04343819 -0.00020373 -0.00004348 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.014 0.02650304 0.00014671 -0.00002827 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.014 0.05756676 0.00002969 -0.00001111 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.014 0.11684297 -0.00007658 0.00004960 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.20059717 0.00023940 -0.00021315 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.20219497 -0.00009537 0.00008733 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.20753946 0.00005210 -0.00006016 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.014 0.24947509 -0.00034045 0.00031239 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.014 0.24979500 -0.00022635 0.00021291 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25639157 -0.00010596 0.00009699 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27156972 0.00016588 -0.00019221 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28210620 0.00020406 -0.00020466 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.29598804 -0.00000447 -0.00000517 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.27208901 -0.00000606 -0.00001375 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.13852941 0.00009390 0.00006797 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.13159111 -0.00004739 -0.00003102 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.06876455 0.00055216 0.00024533 0.00000014 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.06183523 -0.00072055 -0.00024372 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.05746613 0.00014626 0.00003960 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.01247511 -0.00002488 0.00000206 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04353883 0.00001086 -0.00000303 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10281503 0.00004840 -0.00002421 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.18656923 0.00007035 -0.00005616 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.18816704 0.00011118 -0.00009838 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19351153 -0.00010901 0.00009647 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23544716 -0.00030129 0.00028078 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23576706 0.00009823 -0.00009481 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24236364 0.00046145 -0.00042627 -0.00000020 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25754178 -0.00016733 0.00016961 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.26807827 -0.00000866 0.00000308 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.32713190 -0.00000134 -0.00000069 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.30323286 0.00001260 0.00000731 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.16967327 -0.00010459 -0.00010131 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.16273497 0.00018779 0.00017318 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.09990841 -0.00042761 -0.00026078 0.00000011 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.09297909 -0.00160167 -0.00090117 0.00000144 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.08860998 0.00016624 0.00006939 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.01866875 0.00020285 0.00002531 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.01239497 -0.00002986 0.00000199 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.07167118 -0.00001162 0.00001170 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.15542538 -0.00003558 0.00002895 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.15702318 0.00003864 -0.00002899 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.16236767 -0.00001951 0.00002289 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20430330 0.00026647 -0.00023637 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.016 0.20462321 0.00010901 -0.00009493 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.016 0.21121978 -0.00028168 0.00026812 -0.00000008 VJTIM 2 Mu2.0017 In2.003 In1.016 0.22639793 -0.00030599 0.00028230 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.23693441 0.00014773 -0.00014587 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.016 0.27417107 -0.00031411 0.00030450 -0.00000010 VJTIM 2 Mu2.0020 In2.003 In1.016 0.28591463 -0.00030404 0.00031759 -0.00000010 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.33940135 0.00001456 0.00001570 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.31550232 0.00001909 0.00000993 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.18194272 -0.00016111 -0.00014991 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.17500442 0.00012823 0.00012020 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.11217786 -0.00153471 -0.00096737 0.00000148 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.10524855 -0.00032860 -0.00022055 0.00000007 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.10087944 -0.00002160 -0.00001214 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.03093821 0.00019296 0.00003856 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.00012551 -0.00004192 0.00000003 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.05940172 0.00006591 -0.00002227 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14315592 0.00007923 -0.00006305 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.14475372 0.00001014 -0.00000369 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.15009822 0.00004960 -0.00003480 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19203384 -0.00007865 0.00004438 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19235375 0.00004617 -0.00004627 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.19895032 -0.00019066 0.00017980 -0.00000003 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21412847 -0.00000899 0.00001575 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22466496 0.00021685 -0.00019615 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26190162 -0.00017173 0.00022063 -0.00000004 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27364517 -0.00023752 0.00025252 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.12318747 -0.00000578 -0.00000511 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.09928844 -0.00001994 -0.00001004 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.03427116 -0.00013478 0.00002782 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.04120946 0.00018096 -0.00004615 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.10403602 -0.00037085 0.00023888 -0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.007 0.11096533 -0.00029534 0.00019076 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.007 0.11533444 0.00000376 0.00000857 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.18527567 -0.00021637 0.00029154 -0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21633939 -0.00000554 0.00000442 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27561560 0.00001067 -0.00002601 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.14693639 0.00000735 0.00000191 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.12303735 -0.00004598 0.00001888 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.01052224 0.00000857 0.00000003 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.01746054 -0.00002703 0.00000388 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.08028710 -0.00023088 0.00014421 -0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 0.08721642 0.00029555 -0.00014396 -0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.008 0.09158553 -0.00025743 -0.00005882 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.008 0.16152676 -0.00040734 -0.00064558 0.00000026 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19259048 0.00002026 -0.00001190 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25186669 0.00009243 -0.00009692 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.70038425 0.00001160 0.00000545 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.67648522 0.00007456 0.00008975 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.54292563 0.00072765 0.00077267 0.00000056 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.53598733 -0.00098133 -0.00108071 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.47316077 0.00243834 0.00276458 0.00000674 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.46623145 0.00270754 0.00309024 0.00000837 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.46186234 -0.00015924 -0.00019127 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39192111 0.00046904 0.00064777 0.00000030 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36085739 0.00001701 0.00001850 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.30158118 0.00003058 0.00004800 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21782698 0.00000027 -0.00002589 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21622918 -0.00001333 -0.00001009 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.21088469 -0.00001870 0.00000899 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16894906 -0.00018676 -0.00019705 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16862915 -0.00006382 -0.00007140 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.16203258 0.00034137 0.00031739 0.00000011 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14685443 -0.00000666 -0.00001233 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13631795 0.00001392 0.00002170 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09908128 -0.00006192 -0.00004842 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08733773 -0.00003263 -0.00001367 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10983599 0.00000033 0.00000159 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.15732079 0.00041288 -0.00036246 -0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15879175 0.00051808 -0.00045042 -0.00000023 VJTIM 2 Mu2.0024 In2.004 In1.009 0.20621578 -0.00013747 0.00012212 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.78126487 0.00002694 0.00001295 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.75736583 -0.00007785 -0.00004433 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.62380624 0.00037226 0.00037210 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.61686794 -0.00080546 -0.00081744 0.00000066 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.55404138 0.00127212 0.00137555 0.00000175 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.54711206 0.00286430 0.00315021 0.00000902 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.54274295 -0.00081167 -0.00086010 0.00000070 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47280172 -0.00097437 -0.00089673 0.00000087 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44173800 0.00003819 0.00005445 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38246179 0.00001190 0.00003987 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29870759 0.00003134 0.00001021 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29710979 0.00002465 0.00000111 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29176530 -0.00002594 -0.00001558 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24982967 -0.00009119 -0.00007560 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24950977 -0.00007951 -0.00008487 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24291319 0.00018994 0.00021529 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22773505 0.00019294 0.00018404 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21719856 -0.00015191 -0.00014131 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.17996190 0.00060065 0.00054033 0.00000032 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16821835 0.00027789 0.00026349 0.00000007 VJTIM 2 Mu2.0021 In2.004 In1.010 0.02895538 0.00008944 -0.00001645 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.07644017 0.00011678 -0.00005501 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.07791113 -0.00035051 0.00013819 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.010 0.12533516 0.00101553 -0.00073032 -0.00000074 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.78901822 -0.00002116 -0.00000332 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.76511918 0.00001731 -0.00008679 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.63155959 0.00075398 0.00074197 0.00000056 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.62462129 0.00017108 0.00018495 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.56179473 0.00396359 0.00428766 0.00001699 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.55486541 -0.00130553 -0.00144385 0.00000188 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.55049630 0.00037146 0.00014675 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.48055507 0.00047411 -0.00046924 -0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44949135 -0.00004534 -0.00005753 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.39021514 -0.00024329 -0.00029589 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30646094 0.00003679 -0.00000006 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30486314 -0.00003795 -0.00003677 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29951865 -0.00003946 -0.00005327 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25758302 0.00009075 0.00008676 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25726312 0.00008022 0.00001695 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.25066654 -0.00004622 -0.00009044 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23548840 -0.00007652 -0.00008283 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22495191 -0.00018128 -0.00020441 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18771525 -0.00019632 -0.00024844 0.00000005 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17597169 0.00067933 0.00055086 0.00000037 VJTIM 2 Mu2.0021 In2.004 In1.011 0.02120203 -0.00025179 0.00003457 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.011 0.06868682 -0.00087576 0.00031448 -0.00000028 VJTIM 2 Mu2.0023 In2.004 In1.011 0.07015778 0.00031653 -0.00013464 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.011 0.11758181 -0.00317766 0.00215364 -0.00000684 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.86275721 0.00000964 0.00000051 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.83885817 -0.00003958 -0.00001103 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.70529858 0.00035046 0.00032422 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.69836028 -0.00052249 -0.00050080 0.00000026 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.63553372 0.00239382 0.00224604 0.00000538 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.62860440 0.00273979 0.00273068 0.00000748 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.62423529 -0.00047479 -0.00037306 0.00000018 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.55429406 -0.00048852 -0.00043881 0.00000021 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52323034 -0.00001279 -0.00001071 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46395414 -0.00012639 -0.00012730 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.38019993 0.00005035 0.00003205 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37860213 0.00001435 -0.00001034 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37325764 -0.00004782 -0.00006063 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.33132201 0.00038269 0.00040680 0.00000016 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.33100211 -0.00005059 -0.00005145 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32440553 -0.00030815 -0.00034841 0.00000011 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30922739 0.00012900 0.00017948 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29869090 -0.00017440 -0.00023265 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.26145424 0.00077709 0.00083128 0.00000065 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.24971069 0.00073354 0.00078176 0.00000057 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05253696 0.00003714 0.00001072 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00505217 -0.00069172 -0.00002077 0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00358121 -0.00078527 -0.00001663 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04384282 -0.00002614 0.00000771 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.87220793 -0.00009436 -0.00009431 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.84830889 -0.00006671 0.00010513 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.71474930 -0.00014736 -0.00012398 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.70781100 -0.00038678 -0.00037233 0.00000014 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.64498444 -0.00114882 -0.00104231 0.00000120 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.63805512 -0.00054142 -0.00059150 0.00000032 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.63368601 0.00072181 0.00105587 0.00000076 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.56374478 -0.00103384 -0.00019992 0.00000021 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53268106 0.00005852 0.00007635 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47340485 0.00032588 0.00039732 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38965065 -0.00001263 -0.00001196 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38805285 -0.00003211 0.00001676 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38270836 0.00001418 0.00000565 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.34077273 0.00001309 -0.00000696 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.34045283 0.00002997 0.00012279 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33385625 0.00031697 0.00040814 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31867811 -0.00004131 0.00002661 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30814162 0.00002042 0.00004081 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27090496 -0.00028951 -0.00020236 0.00000006 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25916140 -0.00030383 -0.00034433 0.00000010 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06198768 0.00034042 0.00010074 0.00000003 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.01450289 0.00061603 0.00004833 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.01303193 0.00218698 0.00016330 0.00000036 VJTIM 2 Mu2.0024 In2.004 In1.013 0.03439210 0.00230860 -0.00049155 -0.00000113 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.90407015 -0.00005033 -0.00004939 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.88017111 -0.00014364 -0.00007410 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.74661152 0.00178756 0.00153735 0.00000275 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.73967322 0.00046102 0.00042455 0.00000020 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.67684666 0.00717642 0.00683941 0.00004908 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.66991734 -0.00419109 -0.00418472 0.00001754 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.66554823 0.00045686 0.00045232 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.59560700 -0.00053200 -0.00041285 0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56454328 -0.00000689 0.00000467 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50526707 0.00026284 0.00025273 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.42151287 0.00008610 0.00002406 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.41991507 -0.00009490 0.00000044 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41457058 -0.00019265 -0.00023257 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37263495 0.00053933 0.00052507 0.00000028 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.37231505 0.00039606 0.00046654 0.00000018 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36571847 0.00004156 0.00008080 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.35054033 -0.00043716 -0.00026575 0.00000012 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.34000384 -0.00038339 -0.00040995 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30276718 0.00044763 0.00058205 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.29102363 0.00005307 0.00013684 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09384990 0.00000424 -0.00004273 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04636511 -0.00068684 -0.00018740 0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04489415 0.00268527 0.00067579 0.00000181 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00252988 0.00141058 -0.00002170 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.91809808 0.00003585 0.00002587 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.89419905 0.00004156 0.00006761 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.76063946 -0.00070506 -0.00063533 0.00000045 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.75370116 -0.00036847 -0.00028932 0.00000011 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.69087459 -0.00231181 -0.00236356 0.00000546 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.68394528 0.00276951 0.00254289 0.00000704 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.67957617 -0.00048862 -0.00042830 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.60963494 0.00014315 0.00016327 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57857122 -0.00005297 -0.00005976 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.51929501 -0.00015497 -0.00016356 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43554081 0.00006927 0.00007739 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.43394301 0.00006295 0.00000832 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42859852 -0.00004182 -0.00002945 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38666289 0.00053963 0.00055860 0.00000030 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38634298 -0.00013434 -0.00012913 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.37974641 -0.00098928 -0.00100215 0.00000099 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36456826 0.00034469 0.00029171 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35403178 0.00004959 0.00004607 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31679511 0.00035033 0.00050224 0.00000018 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30505156 0.00054745 0.00062298 0.00000034 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.10787784 -0.00001368 0.00000911 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06039304 -0.00081025 -0.00030535 0.00000025 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.05892208 -0.00236459 -0.00079337 0.00000188 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01149805 0.00090921 0.00006042 0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.94924194 0.00002979 0.00000768 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.92534290 -0.00000162 0.00006080 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.79178331 0.00047569 0.00047089 0.00000022 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.78484501 -0.00157898 -0.00146931 0.00000232 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.72201845 0.00238471 0.00228617 0.00000545 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.71508913 0.00712826 0.00700121 0.00004991 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.71072002 -0.00094545 -0.00079744 0.00000075 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.64077879 -0.00073682 -0.00053816 0.00000040 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.60971507 0.00008882 0.00011175 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.55043887 0.00004902 0.00008834 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46668467 -0.00003337 -0.00004016 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46508686 0.00006297 0.00002524 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.45974237 0.00010425 0.00013468 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41780674 -0.00090673 -0.00095586 0.00000087 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.41748684 -0.00036734 -0.00032154 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.41089026 0.00105119 0.00118288 0.00000124 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.39571212 0.00049817 0.00052001 0.00000026 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.38517563 -0.00017256 -0.00023585 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34793897 0.00054771 0.00082907 0.00000045 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.33619542 0.00083238 0.00095321 0.00000079 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13902169 -0.00004397 -0.00001712 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09153690 0.00118800 0.00061066 0.00000073 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.09006594 0.00017282 0.00016608 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04264191 0.00199303 0.00047864 0.00000095 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.96151139 -0.00001520 -0.00001045 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.93761236 -0.00009629 -0.00014190 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.80405277 0.00161466 0.00138678 0.00000224 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.79711447 -0.00072900 -0.00067543 0.00000049 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.73428791 0.00685716 0.00639314 0.00004384 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.72735859 0.00175857 0.00172882 0.00000304 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.72298948 -0.00029659 -0.00029394 0.00000009 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.65304825 -0.00080911 -0.00088541 0.00000072 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.62198453 0.00005732 0.00005209 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.56270832 -0.00018873 -0.00016402 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47895412 0.00008175 0.00000337 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47735632 -0.00002559 -0.00003645 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.47201183 -0.00010321 -0.00009813 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.43007620 -0.00017980 -0.00022968 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42975629 0.00010427 -0.00001938 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.42315972 0.00066534 0.00068919 0.00000046 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40798157 -0.00001907 -0.00001035 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39744509 -0.00047513 -0.00050740 0.00000024 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.36020842 0.00074302 0.00057201 0.00000043 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.34846487 0.00046119 0.00056017 0.00000026 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15129115 0.00003911 0.00001769 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10380635 -0.00019709 -0.00001442 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10233539 0.00069314 0.00039281 0.00000027 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05491136 -0.00304527 -0.00094300 0.00000287 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.19517641 -0.00000803 -0.00000486 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.17127738 -0.00002630 -0.00002072 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.03771779 0.00009518 0.00002180 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.03077949 -0.00012527 -0.00002357 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 0.03204707 -0.00018260 0.00002463 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.03897639 -0.00041551 0.00009409 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.007 0.04334550 -0.00004508 0.00001667 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.11328673 -0.00029058 0.00025250 -0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14435045 0.00000005 -0.00000026 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20362666 0.00000157 -0.00000091 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28738086 -0.00005513 0.00006067 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28897866 -0.00002092 0.00002426 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29432315 0.00002269 -0.00002425 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.21892533 -0.00003164 0.00000140 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.19502630 -0.00005074 0.00002080 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.06146670 -0.00005073 -0.00001457 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.05452840 -0.00000446 0.00000112 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.00829816 -0.00009860 0.00000275 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.01522748 0.00000235 -0.00000671 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.01959658 0.00017755 -0.00000484 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.08953782 -0.00051116 -0.00040403 0.00000021 VJTIM 2 Mu2.0009 In2.005 In1.008 0.12060154 -0.00000990 0.00002196 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.17987774 -0.00001140 0.00001059 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.26363194 -0.00000134 0.00000970 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.26522974 0.00005539 -0.00005653 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.008 0.27057424 -0.00005291 0.00004806 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.77237320 0.00001077 0.00000630 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.74847416 0.00007962 0.00008929 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.61491457 -0.00026199 -0.00025984 0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.60797627 0.00036456 0.00037168 0.00000014 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.54514971 0.00207036 0.00203965 0.00000422 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.53822039 0.00316597 0.00336748 0.00001066 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.53385128 0.00015639 0.00019421 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.46391005 0.00051559 0.00068496 0.00000035 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43284633 -0.00000970 -0.00001540 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.37357013 -0.00000799 -0.00000798 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.28981592 -0.00000349 0.00001059 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.28821812 0.00002183 0.00002435 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.28287363 0.00004516 0.00003990 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.24093800 0.00000964 0.00000409 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.24061810 0.00003138 0.00005596 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.23402152 -0.00008834 -0.00011559 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21884338 0.00011696 0.00012168 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20830689 -0.00011052 -0.00010374 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.17107023 -0.00002784 -0.00006123 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15932668 -0.00007066 -0.00005865 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.03784705 -0.00000036 0.00000058 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.08533184 -0.00018502 0.00008560 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.009 0.08680280 -0.00024028 0.00011148 -0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.009 0.13422683 0.00001595 -0.00000831 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.85325381 -0.00003318 -0.00002822 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.82935478 -0.00004638 -0.00001320 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.69579518 -0.00027956 -0.00022167 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.68885688 0.00052429 0.00049563 0.00000026 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.62603032 0.00064133 0.00058460 0.00000037 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.61910101 0.00218012 0.00216948 0.00000473 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.61473190 0.00016647 0.00021268 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.54479067 -0.00100489 -0.00083756 0.00000084 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.51372695 -0.00001376 -0.00001698 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45445074 -0.00000847 -0.00001111 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.37069654 -0.00002018 0.00000443 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.36909874 0.00001763 0.00004979 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36375424 0.00008938 0.00010396 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32181862 -0.00001021 -0.00001816 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.32149871 0.00006201 0.00009048 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31490214 -0.00002675 -0.00004425 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.29972399 -0.00010788 -0.00013668 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.28918750 0.00001437 0.00001195 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25195084 -0.00006426 -0.00004606 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.24020729 -0.00005276 -0.00006181 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.04303357 -0.00001582 -0.00000455 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.00445123 -0.00039651 0.00001042 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.010 0.00592219 -0.00005110 0.00000164 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.05334622 -0.00016003 0.00004933 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.86100716 0.00003231 -0.00000403 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.83710813 -0.00000805 -0.00009933 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.70354853 -0.00025943 -0.00027875 0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.69661023 -0.00026346 -0.00031770 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.63378367 0.00270530 0.00252827 0.00000684 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.62685436 -0.00134740 -0.00138693 0.00000187 VJTIM 2 Mu2.0007 In2.005 In1.011 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VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24796064 -0.00009269 -0.00010565 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.05078691 0.00013258 0.00003837 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.011 -0.00330212 0.00087255 0.00001782 0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.011 -0.00183116 -0.00019668 -0.00000184 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.04559287 0.00048409 -0.00012624 -0.00000006 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.93474615 0.00000322 0.00002035 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.91084712 -0.00001716 0.00000733 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.77728752 0.00005604 0.00002574 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.77034923 0.00001144 0.00003854 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.70752266 0.00128311 0.00127105 0.00000163 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.70059335 0.00157012 0.00144719 0.00000227 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.69622424 -0.00012159 -0.00023203 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.62628301 -0.00046016 -0.00036067 0.00000017 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.59521929 -0.00001410 -0.00001652 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.53594308 0.00000531 0.00000632 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.45218888 -0.00009745 -0.00007290 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.45059108 0.00002002 0.00004148 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.44524658 0.00017020 0.00017875 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.40331096 -0.00006842 -0.00008215 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.40299105 0.00003607 0.00005356 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.39639448 0.00002432 0.00002371 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.38121633 -0.00015293 -0.00019254 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.37067984 0.00018090 0.00021162 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.33344318 -0.00000485 -0.00002623 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.32169963 -0.00003261 -0.00004282 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 -0.12452591 -0.00001068 -0.00000663 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.012 -0.07704111 0.00000235 0.00000776 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.012 -0.07557015 0.00004368 0.00002349 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.02814612 -0.00001555 -0.00000254 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.94419687 0.00002341 0.00008888 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.92029784 -0.00011562 0.00005411 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.78673824 0.00044091 0.00030005 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.77979994 0.00064045 0.00053020 0.00000034 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.71697338 -0.00063726 -0.00064011 0.00000041 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.71004407 0.00112262 0.00117960 0.00000132 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.70567496 -0.00053164 -0.00076508 0.00000041 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.63573373 -0.00137141 -0.00039956 0.00000055 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60467001 -0.00007849 -0.00008390 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54539380 -0.00004933 -0.00005531 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46163960 -0.00001163 -0.00001625 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.46004180 -0.00001722 -0.00002790 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45469730 0.00007913 0.00009239 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41276168 -0.00002666 -0.00000814 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41244177 0.00008106 0.00009889 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40584520 0.00005219 0.00005876 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39066705 0.00030430 0.00045609 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.38013056 0.00018874 0.00021165 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.34289390 -0.00011174 0.00009213 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.33115035 0.00011766 0.00014653 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.13397663 -0.00050409 -0.00034278 0.00000017 VJTIM 2 Mu2.0022 In2.005 In1.013 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0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49350182 -0.00006363 -0.00003430 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49190402 -0.00005965 -0.00010450 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48655952 0.00011950 0.00012709 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44462390 -0.00005959 -0.00004801 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44430399 -0.00004351 -0.00004992 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43770742 -0.00000422 -0.00000718 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42252927 -0.00002873 0.00023355 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41199278 0.00000579 0.00001484 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37475612 -0.00031634 -0.00022093 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36301257 -0.00003216 -0.00004333 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.16583885 -0.00021094 -0.00020953 0.00000004 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.11835405 -0.00022621 -0.00015130 0.00000003 VJTIM 2 Mu2.0023 In2.005 In1.014 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Mu2.0012 In2.005 In1.015 -0.50593195 0.00004296 0.00007418 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.50058746 0.00018493 0.00016902 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.45865183 -0.00004709 -0.00007658 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.45833192 0.00002301 0.00003099 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.45173535 0.00003680 0.00001709 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.43655720 -0.00010434 -0.00019691 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.42602072 0.00006347 0.00007007 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.38878406 -0.00017045 -0.00011149 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.37704050 -0.00009850 -0.00011837 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.17986678 0.00007352 0.00007497 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.13238199 -0.00006425 -0.00003501 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.13091102 0.00018838 0.00013879 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.08348699 -0.00009906 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VJTIM 2 Mu2.0002 In2.005 In1.017 -1.00960130 -0.00007880 -0.00011385 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.87604171 -0.00054765 -0.00044510 0.00000024 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.86910341 -0.00016949 -0.00013823 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.80627685 0.00505757 0.00441497 0.00002233 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.79934753 0.00117913 0.00106728 0.00000126 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.79497842 0.00003720 0.00001740 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.72503719 -0.00076558 -0.00078494 0.00000060 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69397347 0.00001142 0.00000510 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63469727 0.00001168 0.00001121 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.55094306 0.00000003 0.00003707 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54934526 0.00001246 0.00002499 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54400077 0.00005894 0.00006537 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50206514 -0.00000721 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In1.007 -0.09240513 0.00004175 0.00001746 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.08546683 -0.00005029 -0.00001867 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.02264027 -0.00094881 -0.00012971 0.00000012 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.01571095 -0.00089202 -0.00008217 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.01134184 0.00029731 0.00002395 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 0.05859939 -0.00013576 0.00007446 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.08966311 -0.00001178 0.00000003 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.14893932 0.00007750 -0.00004926 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23269352 0.00021569 -0.00017233 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23429132 0.00009212 -0.00006489 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.23963581 -0.00013980 0.00013500 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28157144 -0.00038616 0.00039993 -0.00000015 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28189134 -0.00002374 0.00003798 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28848792 0.00046155 -0.00051165 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.27361267 -0.00002667 0.00002374 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.24971364 -0.00002149 0.00001855 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.11615404 0.00012746 0.00009969 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.10921575 0.00011265 0.00009071 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.04638918 -0.00048844 -0.00012726 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.03945987 -0.00002916 0.00002636 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.03509076 0.00025809 -0.00005005 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.03485047 -0.00031656 -0.00013903 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06591419 0.00000275 0.00000968 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12519040 -0.00001703 0.00001173 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.20894460 0.00015102 -0.00012060 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21054240 0.00009670 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Mu2.0020 In2.006 In1.009 -0.21401402 0.00113612 0.00116283 0.00000132 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.01684029 0.00005000 0.00000512 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.03064450 -0.00075116 0.00013251 -0.00000010 VJTIM 2 Mu2.0023 In2.006 In1.009 0.03211546 -0.00088249 0.00016328 -0.00000014 VJTIM 2 Mu2.0024 In2.006 In1.009 0.07953949 0.00016117 -0.00006320 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.90794115 -0.00003411 -0.00001240 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.88404212 -0.00004813 -0.00003035 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.75048253 0.00002132 0.00001539 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.74354423 0.00076452 0.00070818 0.00000054 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.68071767 0.00048038 0.00054616 0.00000026 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.67378835 0.00194117 0.00200332 0.00000389 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.66941924 0.00029785 0.00013198 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.59947801 -0.00078448 -0.00065910 0.00000052 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56841429 0.00001937 0.00002476 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50913808 -0.00005711 -0.00008175 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42538388 -0.00012749 -0.00012173 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42378608 0.00000399 0.00002306 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41844159 0.00021890 0.00025599 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37650596 0.00014037 0.00017572 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37618605 0.00002944 0.00004216 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36958948 -0.00019348 -0.00029925 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35441133 0.00007952 0.00007374 0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34387485 -0.00013519 -0.00012894 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30663818 0.00027380 0.00034997 0.00000010 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29489463 0.00019090 0.00021672 0.00000004 VJTIM 2 Mu2.0021 In2.006 In1.010 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VJTIM 2 Mu2.0010 In2.006 In1.011 -0.51689143 0.00003147 0.00004320 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.43313723 -0.00002277 -0.00005782 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.43153943 0.00005984 0.00006724 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42619494 -0.00005618 -0.00006615 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38425931 -0.00001057 0.00007887 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38393940 0.00005904 0.00010314 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37734283 -0.00021554 -0.00020546 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36216468 0.00004882 0.00005548 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35162820 -0.00013766 -0.00021496 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31439153 0.00035023 0.00022296 0.00000008 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30264798 0.00068142 0.00079772 0.00000054 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.10547426 0.00058515 0.00030288 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.05798946 -0.00108270 -0.00034382 0.00000037 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.05651850 -0.00089945 -0.00026952 0.00000024 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.00909447 0.00260556 0.00014475 0.00000038 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.98943349 0.00001453 0.00001407 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.96553446 -0.00001065 0.00000730 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.83197487 -0.00053188 -0.00041084 0.00000022 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.82503657 0.00075420 0.00061512 0.00000046 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.76221001 0.00087838 0.00064904 0.00000057 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.75528069 0.00102409 0.00088031 0.00000090 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.75091158 -0.00005872 0.00000275 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.68097035 -0.00034644 -0.00027450 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.64990663 0.00000339 0.00001192 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.59063042 0.00005494 0.00004969 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50687622 0.00016612 0.00012660 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50527842 0.00011673 0.00010253 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.49993393 -0.00002927 -0.00000030 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45799830 -0.00030350 -0.00030319 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45767839 0.00005189 0.00005393 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.45108182 0.00020967 0.00022027 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43590367 -0.00022167 -0.00025227 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42536719 0.00017227 0.00021046 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38813052 -0.00019798 -0.00025925 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37638697 -0.00028812 -0.00035053 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.17921325 -0.00003644 -0.00002463 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13172845 0.00030469 0.00023293 0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13025749 0.00037422 0.00028399 0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08283346 0.00003681 0.00001572 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.99888421 -0.00005782 0.00002261 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.97498518 -0.00008633 0.00001350 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.84142559 -0.00029946 -0.00022605 0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.83448729 0.00036369 0.00034396 0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.77166073 -0.00014559 0.00001306 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.76473141 0.00028295 0.00025071 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.76036230 0.00014726 -0.00002987 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.69042107 -0.00094569 -0.00026784 0.00000025 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65935735 0.00009699 0.00007916 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.60008114 -0.00015022 -0.00017865 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51632694 -0.00003080 -0.00000680 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51472914 -0.00013568 -0.00019603 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50938465 0.00026159 0.00030257 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46744902 -0.00014023 -0.00017194 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46712911 -0.00015346 -0.00024941 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.46053254 -0.00014753 -0.00021735 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44535439 0.00013451 0.00031128 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43481791 0.00014141 0.00022917 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39758124 0.00043736 0.00073378 0.00000032 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38583769 -0.00056793 -0.00066486 0.00000038 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.18866397 0.00069462 0.00056618 0.00000039 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.14117917 0.00083688 0.00057895 0.00000048 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.13970821 -0.00148338 -0.00106940 0.00000159 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.09228418 -0.00183188 -0.00097563 0.00000179 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.03074643 -0.00022767 -0.00014054 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -1.00684740 -0.00006452 -0.00003134 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.87328781 -0.00289721 -0.00222905 0.00000646 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.86634951 -0.00111703 -0.00095294 0.00000106 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.80352295 0.00619465 0.00533760 0.00003306 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.79659363 -0.00470398 -0.00422417 0.00001987 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.79222452 0.00168577 0.00139236 0.00000235 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.72228329 -0.00040446 -0.00025237 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.69121957 0.00026175 0.00022904 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.63194336 -0.00021472 -0.00021430 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54818916 -0.00001320 -0.00004889 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54659136 -0.00016671 -0.00023312 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.54124687 0.00030586 0.00032763 0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49931124 -0.00065277 -0.00058419 0.00000038 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49899133 -0.00049976 -0.00056946 0.00000028 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49239476 -0.00022729 -0.00025091 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47721661 -0.00071170 -0.00057520 0.00000041 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46668013 -0.00044085 -0.00047746 0.00000021 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42944346 0.00005772 0.00016069 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41769991 -0.00001291 -0.00002158 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.22052619 0.00202281 0.00174207 0.00000352 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17304139 0.00126837 0.00107092 0.00000136 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.17157043 -0.00251987 -0.00207128 0.00000522 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12414640 -0.00099382 -0.00067249 0.00000067 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.04477437 0.00011727 0.00009821 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.02087533 0.00000938 0.00002915 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.88731574 0.00124618 0.00098810 0.00000123 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.88037744 0.00061578 0.00048109 0.00000030 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.81755088 -0.00220937 -0.00203579 0.00000450 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.81062156 0.00255847 0.00213004 0.00000545 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.80625245 -0.00095953 -0.00079888 0.00000077 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.73631122 0.00011427 0.00010985 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70524750 -0.00002078 -0.00000851 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64597130 0.00002024 0.00001666 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.56221709 0.00035611 0.00035900 0.00000013 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.56061929 0.00010981 0.00014005 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55527480 -0.00047080 -0.00045551 0.00000021 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51333917 -0.00022722 -0.00021388 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.51301927 0.00014750 0.00013769 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50642269 0.00065305 0.00061638 0.00000040 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.49124455 0.00041754 0.00035062 0.00000015 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.48070806 0.00015114 0.00018688 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44347140 0.00031104 0.00046856 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.43172785 0.00037208 0.00044978 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23455412 -0.00070117 -0.00061372 0.00000043 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.18706933 0.00055472 0.00054188 0.00000030 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.18559837 0.00156530 0.00139870 0.00000219 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.13817434 -0.00073428 -0.00051508 0.00000038 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.07591822 0.00005798 0.00006389 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.05201919 0.00000377 0.00003982 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.91845960 -0.00025236 -0.00020546 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.91152130 0.00202987 0.00165259 0.00000335 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.84869474 0.00073207 0.00065387 0.00000048 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.84176542 0.00510871 0.00455926 0.00002329 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.83739631 -0.00039239 -0.00036347 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.76745508 -0.00055667 -0.00035490 0.00000020 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73639136 -0.00003217 -0.00002792 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67711515 -0.00008027 -0.00010530 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.59336095 -0.00049943 -0.00050508 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.59176315 0.00000574 0.00002712 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58641866 0.00056437 0.00061346 0.00000035 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.54448303 0.00090249 0.00098839 0.00000089 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54416312 0.00020886 0.00018502 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53756655 -0.00088621 -0.00108472 0.00000096 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.52238840 0.00030131 0.00024185 0.00000007 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.51185192 0.00010338 0.00011367 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.47461525 -0.00019616 -0.00003311 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.46287170 -0.00010226 -0.00009144 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26569798 -0.00032211 -0.00028763 0.00000009 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21821319 -0.00004125 -0.00013098 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21674222 -0.00000491 -0.00015138 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.16931819 -0.00159825 -0.00128428 0.00000205 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.08818768 -0.00008728 -0.00009743 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.06428865 -0.00004646 -0.00007006 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.93072905 -0.00221148 -0.00166678 0.00000369 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.92379075 0.00050059 0.00036235 0.00000018 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.86096419 0.00516351 0.00434288 0.00002242 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.85403488 0.00028324 0.00027858 0.00000008 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.84966577 0.00072121 0.00062981 0.00000045 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.77972454 -0.00063498 -0.00062673 0.00000040 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74866082 -0.00003133 -0.00002223 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.68938461 0.00010789 0.00007896 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60563041 -0.00049082 -0.00045627 0.00000022 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.60403261 0.00000622 0.00001232 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59868811 0.00065467 0.00060446 0.00000040 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55675249 0.00004768 0.00016609 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55643258 0.00004530 0.00013588 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54983600 -0.00062375 -0.00068026 0.00000042 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.53465786 -0.00034322 -0.00038480 0.00000013 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.52412137 -0.00039535 -0.00036487 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48688471 -0.00002325 -0.00032506 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47514116 -0.00009265 -0.00008478 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.27796743 0.00023946 0.00019087 0.00000005 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23048264 -0.00121514 -0.00122787 0.00000149 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.22901168 -0.00077388 -0.00073866 0.00000057 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18158765 0.00247834 0.00209850 0.00000520 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.26643060 0.00000603 0.00000766 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.24253157 0.00000622 0.00000497 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.10897198 0.00022187 0.00013048 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.10203368 -0.00029869 -0.00017140 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.03920712 0.00064097 0.00014117 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.03227780 0.00002889 0.00000492 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.02790869 -0.00024655 -0.00002492 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.04203254 0.00007637 -0.00002706 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07309626 -0.00000691 0.00000787 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13237247 0.00000095 -0.00001100 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21612667 -0.00021961 0.00019742 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21772447 -0.00004780 0.00004208 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22306896 0.00015586 -0.00014658 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26500459 0.00044682 -0.00044664 -0.00000020 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26532450 -0.00021809 0.00022746 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27192107 -0.00002710 0.00003275 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28709922 -0.00014439 0.00014996 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29763570 0.00012749 -0.00013896 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.29017952 -0.00004203 0.00000662 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.26628049 0.00001791 -0.00001841 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.13272089 0.00000863 0.00002716 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.12578259 0.00019708 0.00017512 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.06295603 0.00027314 0.00006693 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.05602671 -0.00014418 -0.00003284 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.05165761 0.00072063 -0.00003315 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.01828363 0.00012280 0.00002989 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.008 0.04934735 -0.00009241 0.00002938 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10862355 0.00005243 -0.00003239 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19237775 -0.00012867 0.00012405 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19397556 0.00016143 -0.00015904 -0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.008 0.19932005 -0.00011285 0.00009081 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24125568 0.00019656 -0.00017984 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24157558 0.00038446 -0.00037031 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24817216 0.00006633 -0.00009464 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26335030 -0.00005229 0.00002097 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27388679 -0.00026236 0.00027287 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.84362739 -0.00003626 -0.00001860 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.81972835 -0.00001447 -0.00001897 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.68616876 -0.00135639 -0.00125700 0.00000170 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.67923046 0.00185433 0.00178861 0.00000332 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.61640390 -0.00219956 -0.00221359 0.00000487 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.60947458 -0.00070832 -0.00072559 0.00000051 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.60510547 0.00094628 0.00090230 0.00000085 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.53516424 -0.00014735 -0.00018956 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50410052 0.00002338 0.00001306 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44482431 0.00000722 0.00001827 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36107011 0.00016439 0.00028926 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35947231 0.00007279 0.00007673 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35412782 -0.00007339 -0.00018477 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31219219 -0.00052625 -0.00066989 0.00000035 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31187229 0.00024228 0.00030737 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30527571 0.00004765 0.00009055 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.29009757 0.00033094 0.00034263 0.00000011 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27956108 -0.00031438 -0.00031915 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24232442 -0.00033180 -0.00032796 0.00000011 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.23058086 -0.00033206 -0.00033785 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.03340714 -0.00003300 -0.00000759 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.01407765 -0.00008425 0.00000704 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.01554861 -0.00018797 0.00001409 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.06297264 -0.00014533 0.00004618 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.92450800 -0.00002191 -0.00000013 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.90060897 0.00000812 -0.00000801 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.76704937 -0.00066762 -0.00059146 0.00000039 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.76011107 0.00188268 0.00168429 0.00000317 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.69728451 0.00019160 0.00014918 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.69035520 -0.00092135 -0.00088548 0.00000082 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.68598609 0.00095498 0.00080715 0.00000077 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.61604486 0.00030573 0.00024754 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58498114 -0.00010069 -0.00013551 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52570493 -0.00000447 0.00000675 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44195073 0.00015317 0.00018265 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44035293 0.00017677 0.00022749 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43500843 0.00012948 0.00007499 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39307281 -0.00031356 -0.00036871 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39275290 0.00043892 0.00049541 0.00000022 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38615632 0.00004555 0.00008939 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37097818 -0.00009446 -0.00009591 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.36044169 -0.00009593 -0.00008955 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32320503 0.00011954 0.00010016 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31146148 -0.00001840 -0.00001342 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.11428775 0.00005596 0.00001571 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.06680296 -0.00173828 -0.00064367 0.00000112 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.06533200 -0.00044950 -0.00015192 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.01790797 0.00067159 0.00007513 0.00000005 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.93226135 0.00009589 0.00001477 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.90836232 -0.00000510 0.00004497 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.77480272 -0.00149050 -0.00128437 0.00000191 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.76786442 -0.00148352 -0.00131140 0.00000195 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.70503786 -0.00151631 -0.00138020 0.00000209 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.69810854 0.00066374 0.00059904 0.00000040 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.69373944 -0.00172611 -0.00104338 0.00000180 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.62379820 -0.00007173 0.00024635 -0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59273448 0.00023890 0.00028737 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53345828 -0.00013627 -0.00014290 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44970408 0.00015923 0.00029447 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44810628 -0.00000503 -0.00005363 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44276178 -0.00012940 -0.00006690 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40082615 -0.00029310 -0.00041552 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40050625 -0.00056828 -0.00059152 0.00000034 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39390967 -0.00032225 -0.00040206 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37873153 0.00017213 0.00015909 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36819504 0.00033706 0.00033076 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33095838 -0.00022985 -0.00012456 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31921483 0.00018331 0.00018541 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.12204110 0.00017104 0.00015526 0.00000003 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.07455631 0.00408235 0.00169993 0.00000694 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.07308535 -0.00015346 -0.00007075 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.02566132 -0.00227819 -0.00035756 0.00000081 VJTIM 2 Mu2.0001 In2.007 In1.012 -1.00600034 0.00011711 0.00009321 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.98210131 -0.00003629 -0.00003772 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.84854171 -0.00108430 -0.00081472 0.00000088 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.84160341 0.00157926 0.00124667 0.00000197 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.77877685 0.00070884 0.00062067 0.00000044 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.77184754 -0.00089231 -0.00079760 0.00000071 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.76747843 -0.00096082 -0.00089438 0.00000086 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.69753720 0.00013222 0.00009485 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66647348 -0.00007400 -0.00008664 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60719727 -0.00007849 -0.00006375 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52344307 -0.00017984 -0.00013475 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52184527 0.00016023 0.00019021 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51650077 0.00051885 0.00050872 0.00000026 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47456515 0.00002424 -0.00001656 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47424524 0.00024692 0.00028844 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46764867 -0.00029400 -0.00030963 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45247052 -0.00027305 -0.00030155 0.00000008 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44193403 0.00032353 0.00037496 0.00000012 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40469737 0.00025912 0.00029867 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39295382 0.00031114 0.00034869 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19578010 -0.00003122 -0.00002889 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.14829530 -0.00057992 -0.00042967 0.00000025 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14682434 -0.00052935 -0.00039250 0.00000021 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.09940031 -0.00011792 -0.00006192 0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.01545106 0.00019533 0.00021454 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.99155203 -0.00000504 -0.00007585 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.85799243 0.00049602 0.00038135 0.00000019 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.85105413 0.00142801 0.00117155 0.00000167 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.78822757 -0.00070438 -0.00066123 0.00000047 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.78129826 0.00012153 0.00010729 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.77692915 -0.00161079 -0.00189576 0.00000305 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.70698792 0.00047827 0.00015771 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67592420 -0.00043391 -0.00046781 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61664799 0.00015607 0.00017875 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53289379 -0.00008916 -0.00012441 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53129599 0.00004797 -0.00000734 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52595149 0.00006485 0.00006028 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48401587 0.00020534 0.00026239 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48369596 0.00073899 0.00074163 0.00000055 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47709938 0.00042172 0.00049220 0.00000021 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46192124 0.00017504 0.00014801 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45138475 0.00043108 0.00051411 0.00000022 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41414809 -0.00012278 -0.00026461 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40240454 0.00036676 0.00037544 0.00000014 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.20523081 -0.00246382 -0.00215784 0.00000532 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.15774602 -0.00351594 -0.00272715 0.00000959 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.15627506 0.00177589 0.00138504 0.00000246 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.10885103 0.00165015 0.00101621 0.00000168 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.04731328 -0.00012496 -0.00005673 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.02341425 0.00005944 0.00001840 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.88985465 -0.00180942 -0.00140539 0.00000254 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.88291635 -0.00130009 -0.00105295 0.00000137 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.82008979 -0.00109253 -0.00092990 0.00000102 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.81316048 0.00081199 0.00072916 0.00000059 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.80879137 0.00112287 0.00087008 0.00000098 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.73885014 0.00012908 0.00008931 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70778642 -0.00029026 -0.00029018 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64851021 0.00020963 0.00017340 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56475601 0.00022552 0.00034765 0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56315821 -0.00029758 -0.00042694 0.00000013 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55781371 0.00040327 0.00045063 0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51587809 0.00025770 0.00015914 0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51555818 0.00031382 0.00025076 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50896161 -0.00008960 -0.00011774 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49378346 -0.00004395 -0.00016436 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48324697 -0.00016097 -0.00019188 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44601031 0.00024201 0.00020122 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43426676 -0.00010097 -0.00008287 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23709304 -0.00209936 -0.00205218 0.00000431 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.18960824 -0.00228572 -0.00196973 0.00000450 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18813728 0.00194709 0.00165403 0.00000322 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.14071325 0.00135417 0.00097558 0.00000132 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.06134122 0.00010087 0.00008044 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.03744218 -0.00005036 -0.00004884 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.90388259 0.00041017 0.00039374 0.00000016 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.89694429 0.00126439 0.00092430 0.00000117 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.83411773 0.00065366 0.00059346 0.00000039 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.82718841 -0.00068184 -0.00054306 0.00000037 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.82281930 -0.00071584 -0.00061554 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.75287807 -0.00004510 -0.00005141 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.72181435 -0.00006190 -0.00006934 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.66253814 -0.00009193 -0.00007680 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57878394 -0.00072789 -0.00074059 0.00000054 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57718614 0.00029942 0.00031963 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.57184165 0.00093754 0.00086879 0.00000081 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52990602 0.00012165 0.00008393 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.52958611 0.00022997 0.00022395 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52298954 -0.00094487 -0.00091461 0.00000086 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50781139 -0.00001663 0.00001079 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49727491 0.00012687 0.00014299 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.46003825 0.00008281 0.00005181 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44829469 0.00012598 0.00013454 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25112097 0.00072329 0.00071086 0.00000051 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20363618 -0.00146491 -0.00134809 0.00000197 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20216521 -0.00177443 -0.00162434 0.00000288 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15474118 0.00071476 0.00054376 0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.09248507 0.00010933 0.00010170 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.06858604 -0.00005017 -0.00006270 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.93502644 -0.00158453 -0.00120370 0.00000191 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.92808814 0.00324529 0.00260003 0.00000844 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.86526158 0.00035031 0.00022161 0.00000008 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.85833227 -0.00210667 -0.00182579 0.00000385 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.85396316 -0.00054435 -0.00053189 0.00000029 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.78402193 0.00024270 0.00014850 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.75295821 -0.00006055 -0.00008545 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.69368200 0.00004173 0.00005976 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.60992780 0.00086387 0.00086195 0.00000074 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60833000 0.00038987 0.00036290 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.60298550 -0.00089705 -0.00099256 0.00000089 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.56104988 -0.00093142 -0.00094243 0.00000088 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.56072997 -0.00023995 -0.00033808 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.55413340 0.00063198 0.00071093 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53895525 -0.00023376 -0.00023470 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52841876 0.00024343 0.00028467 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.49118210 0.00033486 0.00026655 0.00000009 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.47943855 0.00032217 0.00033024 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28226483 0.00051707 0.00047942 0.00000025 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.23478003 -0.00138032 -0.00121939 0.00000168 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23330907 -0.00037355 -0.00026223 0.00000010 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18588504 0.00177904 0.00149374 0.00000266 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.10475453 0.00002219 -0.00001637 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.08085549 0.00001169 0.00003674 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.94729590 -0.00254413 -0.00192129 0.00000489 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.94035760 0.00123937 0.00094915 0.00000118 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.87753104 -0.00084498 -0.00072040 0.00000061 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.87060172 -0.00074420 -0.00064206 0.00000048 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.86623261 0.00011644 0.00014994 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.79629138 0.00023372 0.00022871 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76522766 0.00015406 0.00013623 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70595145 -0.00016753 -0.00012660 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.62219725 0.00078164 0.00083993 0.00000066 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.62059945 0.00007188 0.00009654 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61525496 -0.00028057 -0.00029603 0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.57331933 -0.00034254 -0.00048529 0.00000017 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.57299943 0.00032524 0.00050400 0.00000016 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56640285 0.00039393 0.00037159 0.00000015 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.55122471 -0.00026586 -0.00025650 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.54068822 0.00017210 0.00019587 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.50345156 0.00002805 0.00019616 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.49170800 0.00012601 0.00013709 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29453428 0.00008803 0.00011782 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.24704949 0.00257673 0.00253295 0.00000653 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.24557853 0.00011422 0.00013541 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.19815450 -0.00270919 -0.00236950 0.00000642 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.30408412 -0.00000377 -0.00000418 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.28018509 0.00000195 0.00000121 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.14662550 0.00012475 0.00009234 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.13968720 -0.00016712 -0.00012338 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.07686064 0.00009736 0.00003697 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.06993132 -0.00019639 -0.00007865 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.06556221 -0.00004795 0.00000449 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.00437902 -0.00001794 0.00000075 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03544274 -0.00000135 -0.00000011 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09471895 0.00001112 0.00000683 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.17847315 -0.00004452 0.00003653 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18007095 -0.00003808 0.00003037 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18541544 -0.00002676 0.00001970 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.22735107 -0.00003092 0.00003798 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.22767098 -0.00009745 0.00009854 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23426755 0.00021776 -0.00021982 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.24944570 -0.00014575 0.00013774 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.25998218 0.00011989 -0.00010958 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.007 0.29721885 -0.00001232 0.00001766 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.32783304 -0.00002882 0.00001251 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.30393400 0.00000079 -0.00000369 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.17037441 0.00003422 0.00004749 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.16343611 0.00012412 0.00013476 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.10060955 0.00002421 -0.00000559 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.09368023 -0.00005628 0.00000201 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.08931112 0.00039484 -0.00008536 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.01936989 -0.00003710 0.00001107 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01169383 -0.00000014 0.00000075 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07097003 -0.00011553 0.00004844 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15472424 -0.00003494 0.00003247 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15632204 0.00008432 -0.00007076 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16166653 -0.00000004 -0.00000640 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20360216 -0.00004910 0.00005037 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20392206 0.00017215 -0.00015445 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.21051864 0.00002056 -0.00001016 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22569678 -0.00006641 0.00003300 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.23623327 -0.00015537 0.00010063 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27346993 0.00001349 -0.00001094 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28521348 0.00009850 -0.00005255 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.88128091 0.00000568 0.00001297 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.85738187 -0.00000030 0.00000064 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.72382228 -0.00087205 -0.00079357 0.00000069 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.71688398 0.00119820 0.00113700 0.00000136 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.65405742 -0.00010073 -0.00006319 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.64712810 0.00076521 0.00080478 0.00000062 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.64275899 0.00028168 0.00022071 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.57281776 0.00004093 0.00005465 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.54175404 -0.00000758 -0.00001382 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.48247783 -0.00003263 -0.00005434 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39872363 0.00004347 0.00004940 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39712583 0.00006819 0.00006705 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.39178134 0.00006744 0.00006898 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34984571 -0.00002525 0.00008707 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34952580 0.00015752 0.00021561 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.34292923 -0.00031141 -0.00046594 0.00000015 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32775109 0.00035633 0.00035097 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31721460 -0.00033160 -0.00032142 0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27997794 -0.00006853 -0.00006959 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26823438 -0.00006967 -0.00006266 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07106066 0.00000993 0.00000260 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02357587 -0.00060534 -0.00007948 0.00000005 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02210491 -0.00072416 -0.00009000 0.00000007 VJTIM 2 Mu2.0024 In2.008 In1.009 0.02531912 0.00018999 -0.00002297 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.96216152 -0.00002308 -0.00000706 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.93826249 -0.00000991 -0.00001165 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.80470289 -0.00035043 -0.00030337 0.00000011 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.79776459 0.00118447 0.00104818 0.00000124 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.73493803 0.00025108 0.00021976 0.00000006 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.72800872 0.00017938 0.00018697 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.72363961 0.00057645 0.00046361 0.00000027 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.65369838 -0.00011739 -0.00009834 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62263465 -0.00001952 -0.00002241 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56335845 -0.00010162 -0.00014081 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.47960425 0.00002601 0.00002188 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47800645 0.00010802 0.00012480 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47266195 0.00019904 0.00019568 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.43072632 -0.00000841 0.00002006 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.43040642 0.00022344 0.00022947 0.00000005 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42380984 -0.00010494 -0.00022306 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40863170 -0.00007437 -0.00006846 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39809521 -0.00010050 -0.00009436 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.36085855 0.00013222 0.00015092 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34911500 0.00007334 0.00010458 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.15194127 0.00002785 0.00001251 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.10445648 -0.00055212 -0.00027301 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.10298552 -0.00005320 -0.00003236 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.05556149 -0.00139447 -0.00044575 0.00000062 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.96991487 0.00005673 -0.00000164 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.94601584 -0.00000335 0.00000465 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.81245624 -0.00110758 -0.00095182 0.00000105 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.80551794 -0.00101045 -0.00088350 0.00000089 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.74269138 0.00043636 0.00044187 0.00000019 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.73576206 0.00010947 0.00005817 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.73139296 -0.00100811 -0.00053468 0.00000054 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.66145172 0.00009334 -0.00000815 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.63038800 0.00001458 0.00003665 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.57111180 0.00025175 0.00030554 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48735760 0.00010028 0.00009720 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48575979 0.00004295 0.00000543 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.48041530 -0.00016055 -0.00012501 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43847967 -0.00008145 0.00004425 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43815977 -0.00033094 -0.00024749 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.43156319 -0.00023250 -0.00018820 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41638505 0.00014027 0.00011487 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40584856 0.00028764 0.00025735 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36861190 -0.00011261 -0.00012752 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35686835 -0.00000435 -0.00006318 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.15969462 0.00007382 0.00006473 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11220983 0.00081562 0.00046294 0.00000038 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11073887 -0.00047502 -0.00018974 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06331484 0.00448195 0.00161112 0.00000722 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.04365386 0.00005705 0.00004508 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.01975483 -0.00002100 -0.00001660 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.88619523 -0.00067593 -0.00050390 0.00000034 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.87925693 0.00098763 0.00077428 0.00000076 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.81643037 0.00063767 0.00050297 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.80950106 -0.00006756 -0.00008204 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.80513195 -0.00045944 -0.00040764 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.73519072 -0.00005110 -0.00003936 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70412700 -0.00000615 0.00000549 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64485079 0.00001384 -0.00000076 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.56109659 -0.00001763 -0.00001893 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.55949879 0.00012214 0.00010311 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55415429 0.00025018 0.00021783 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.51221866 -0.00030652 -0.00027485 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.51189876 0.00002994 0.00005028 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50530218 0.00033095 0.00029303 0.00000010 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.49012404 -0.00028782 -0.00026971 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.47958755 0.00032425 0.00031263 0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.44235089 0.00020637 0.00023242 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.43060734 0.00021358 0.00025973 0.00000006 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23343361 0.00006808 0.00005346 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18594882 0.00037143 0.00039372 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18447786 0.00049928 0.00048193 0.00000024 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13705383 0.00007609 0.00005595 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.05310458 0.00007611 0.00011271 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.02920555 -0.00002729 -0.00002632 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.89564595 0.00022239 0.00016574 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.88870765 0.00083442 0.00068019 0.00000057 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.82588109 -0.00043001 -0.00034750 0.00000015 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.81895177 0.00022823 0.00021647 0.00000005 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.81458267 -0.00071207 -0.00091816 0.00000065 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.74464143 -0.00006439 0.00002154 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71357771 -0.00010155 -0.00010315 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65430151 -0.00032511 -0.00038234 0.00000012 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.57054731 -0.00007985 -0.00007271 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56894951 -0.00005629 -0.00010300 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56360501 0.00022371 0.00019684 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.52166938 0.00007487 0.00006842 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.52134948 0.00040360 0.00033795 0.00000014 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51475290 0.00009665 0.00011193 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49957476 0.00021688 0.00023687 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48903827 0.00049711 0.00051608 0.00000026 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.45180161 -0.00006983 -0.00006681 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.44005806 -0.00042262 -0.00039897 0.00000017 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24288433 -0.00026864 -0.00022824 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19539954 -0.00080406 -0.00066658 0.00000054 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19392858 -0.00196233 -0.00177897 0.00000349 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14650455 -0.00361974 -0.00266850 0.00000966 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.08496680 -0.00011565 -0.00005884 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.06106777 0.00000658 -0.00000228 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.92750817 -0.00170651 -0.00131982 0.00000225 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.92056987 -0.00102918 -0.00084165 0.00000087 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.85774331 0.00122398 0.00100298 0.00000123 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.85081400 -0.00088343 -0.00076022 0.00000067 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.84644489 0.00090952 0.00071226 0.00000065 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.77650366 -0.00007535 -0.00005010 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74543993 0.00005282 0.00003161 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68616373 -0.00033800 -0.00031227 0.00000011 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.60240953 0.00013811 0.00010301 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.60081173 -0.00021668 -0.00028901 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59546723 0.00020495 0.00019207 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.55353160 -0.00007246 0.00012508 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55321170 0.00016013 0.00012858 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54661512 0.00044249 0.00050865 0.00000023 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.53143698 -0.00022215 -0.00018881 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.52090049 -0.00026335 -0.00025377 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.48366383 0.00014584 0.00016901 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.47192028 0.00014716 0.00013694 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.27474655 0.00003454 0.00003662 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22726176 0.00027673 0.00029501 0.00000008 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22579080 -0.00231167 -0.00208882 0.00000483 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17836677 -0.00252206 -0.00207130 0.00000522 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.09899473 0.00007749 0.00006260 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.07509570 -0.00001573 -0.00001009 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.94153611 0.00054284 0.00047548 0.00000026 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.93459781 0.00085655 0.00061975 0.00000053 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.87177125 -0.00033546 -0.00029544 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.86484193 0.00038741 0.00031172 0.00000012 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.86047282 -0.00054867 -0.00045873 0.00000025 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.79053159 0.00002371 0.00002141 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.75946787 0.00005039 0.00005794 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.70019166 0.00006984 0.00006642 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61643746 -0.00015628 -0.00012854 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.61483966 0.00021678 0.00020065 0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.60949517 0.00020072 0.00015964 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56755954 -0.00101584 -0.00099952 0.00000102 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56723963 -0.00009507 -0.00011544 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.56064306 0.00108281 0.00091198 0.00000099 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.54546491 0.00004832 0.00003580 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53492843 0.00017682 0.00017521 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49769176 0.00006952 0.00009012 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48594821 0.00009089 0.00011007 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.28877449 -0.00009344 -0.00007469 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24128969 0.00124485 0.00136333 0.00000170 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.23981873 0.00218920 0.00229271 0.00000502 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19239470 -0.00106439 -0.00091797 0.00000098 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.13013859 0.00007038 0.00006642 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.10623956 -0.00002204 -0.00001738 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.97267996 -0.00087033 -0.00066085 0.00000058 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.96574166 0.00224245 0.00179325 0.00000402 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.90291510 0.00048559 0.00036009 0.00000017 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.89598579 0.00056990 0.00048651 0.00000028 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.89161668 -0.00031718 -0.00030447 0.00000010 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.82167545 -0.00007463 -0.00004615 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.79061173 -0.00011877 -0.00011400 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.73133552 -0.00026224 -0.00028403 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.64758132 0.00014411 0.00011746 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.64598352 0.00028930 0.00024148 0.00000007 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.64063902 -0.00009888 -0.00005967 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.59870340 0.00084490 0.00080983 0.00000068 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.59838349 0.00013628 0.00004555 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.59178692 -0.00136032 -0.00149191 0.00000203 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.57660877 -0.00018570 -0.00016460 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.56607228 0.00024543 0.00021707 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.52883562 0.00019843 0.00023381 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.51709207 0.00010478 0.00016264 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.31991835 -0.00023639 -0.00020490 0.00000005 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27243355 -0.00155796 -0.00172138 0.00000268 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27096259 -0.00142311 -0.00156837 0.00000223 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22353856 -0.00257714 -0.00234041 0.00000603 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.14240805 -0.00001679 -0.00003906 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.11850901 -0.00001131 -0.00000665 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.98494942 -0.00191993 -0.00144176 0.00000277 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.97801112 0.00073648 0.00055755 0.00000041 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.91518456 0.00115446 0.00090720 0.00000105 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.90825524 -0.00017806 -0.00015185 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.90388613 0.00024402 0.00023943 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.83394490 -0.00009879 -0.00009322 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.80288118 -0.00005082 -0.00003226 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.74360497 0.00019019 0.00014215 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65985077 0.00026607 0.00020101 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65825297 0.00001511 0.00003313 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.65290848 0.00016318 0.00013852 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.61097285 0.00036038 0.00049399 0.00000018 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.61065295 0.00017091 0.00035022 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60405637 -0.00061371 -0.00060188 0.00000037 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.58887823 -0.00025740 -0.00023164 0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57834174 0.00006201 0.00005102 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.54110508 0.00015316 0.00013409 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52936152 0.00019407 0.00022027 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33218780 0.00033766 0.00028284 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28470301 -0.00086944 -0.00089779 0.00000078 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28323205 -0.00064447 -0.00072311 0.00000047 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23580802 0.00412642 0.00384493 0.00001587 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.32183683 0.00003929 0.00004165 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.29793779 0.00000088 0.00000279 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.16437820 -0.00014043 -0.00011286 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.15743990 -0.00009672 -0.00007972 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.09461334 -0.00062943 -0.00031533 0.00000020 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.08768402 0.00046990 0.00022212 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.08331491 -0.00066767 -0.00028584 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.01337368 0.00011044 0.00000845 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01769004 -0.00000219 -0.00000009 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07696625 -0.00001044 0.00000375 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16072045 0.00008027 -0.00005100 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16231825 -0.00007161 0.00004462 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.16766274 0.00005006 -0.00002868 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.20959837 -0.00031277 0.00027755 -0.00000009 VJTIM 2 Mu2.0015 In2.009 In1.007 0.20991828 -0.00049774 0.00044607 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21651485 -0.00029315 0.00027029 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23169300 0.00038520 -0.00036246 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24222948 0.00037932 -0.00034939 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.27946614 -0.00005631 0.00005693 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29120970 0.00003878 -0.00003458 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.34558574 -0.00000965 0.00000218 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.32168671 -0.00000227 -0.00000302 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.18812711 -0.00007371 -0.00008643 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.18118881 0.00010382 0.00012108 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.11836225 -0.00027358 -0.00010851 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.11143294 0.00021640 0.00008816 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.10706383 0.00029180 0.00008737 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.03712260 -0.00000824 0.00000295 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00605888 -0.00000192 -0.00000075 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05321733 -0.00002073 0.00000781 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13697153 0.00008193 -0.00005217 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.13856933 0.00008221 -0.00007702 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14391383 0.00005753 -0.00007939 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18584946 -0.00029260 0.00024541 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18616936 0.00028808 -0.00024706 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19276594 -0.00018889 0.00015738 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.20794408 0.00018507 -0.00010722 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.21848057 -0.00017902 0.00008583 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25571723 -0.00004802 0.00003419 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26746078 -0.00005369 0.00003794 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.89903361 -0.00012796 -0.00009629 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.87513457 0.00001322 0.00000698 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.74157498 0.00047175 0.00044566 0.00000021 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.73463668 0.00028336 0.00025663 0.00000007 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.67181012 0.00161067 0.00154012 0.00000248 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.66488080 -0.00116509 -0.00114883 0.00000134 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.66051169 0.00181622 0.00173078 0.00000314 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.59057046 -0.00013678 -0.00014634 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55950674 0.00002553 0.00001905 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.50023054 0.00002802 0.00001926 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41647634 0.00005117 0.00003922 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41487853 -0.00009989 -0.00009500 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40953404 0.00006185 0.00006364 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36759841 0.00045378 0.00053116 0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36727851 0.00074495 0.00087494 0.00000065 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.36068193 0.00043680 0.00051804 0.00000023 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34550379 -0.00080785 -0.00086797 0.00000070 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33496730 -0.00082140 -0.00087534 0.00000072 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29773064 0.00016154 0.00014726 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28598709 -0.00014033 -0.00011785 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.08881336 -0.00002921 -0.00002148 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04132857 -0.00082402 -0.00018303 0.00000015 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.03985761 0.00079022 0.00016774 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.009 0.00756642 -0.00035173 0.00001380 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.97991422 0.00005358 0.00003996 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.95601519 -0.00002002 -0.00001558 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.82245559 0.00030583 0.00025684 0.00000008 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.81551730 0.00060546 0.00048915 0.00000030 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.75269073 -0.00063050 -0.00052704 0.00000033 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.74576142 0.00057484 0.00050761 0.00000029 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.74139231 -0.00013273 -0.00012102 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.67145108 -0.00007877 -0.00009381 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64038736 -0.00008451 -0.00008465 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58111115 -0.00001529 -0.00001743 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49735695 -0.00013686 -0.00011956 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49575915 0.00016226 0.00015711 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49041466 0.00009694 0.00011222 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44847903 0.00013571 0.00016629 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44815912 0.00073880 0.00085363 0.00000063 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44156255 0.00023527 0.00027415 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42638440 0.00027176 0.00028712 0.00000008 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41584791 -0.00005465 -0.00003606 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37861125 -0.00008003 -0.00008797 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36686770 0.00000924 0.00002221 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.16969398 -0.00057135 -0.00039190 0.00000022 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.12220918 -0.00086967 -0.00052172 0.00000045 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.12073822 0.00032702 0.00019537 0.00000006 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.07331419 -0.00030808 -0.00011484 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.98766757 0.00004863 0.00002514 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.96376854 -0.00000659 -0.00000409 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.83020894 0.00091670 0.00073526 0.00000067 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.82327064 -0.00077021 -0.00062245 0.00000048 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.76044408 0.00066898 0.00054845 0.00000037 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.75351477 -0.00057354 -0.00048936 0.00000028 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.74914566 -0.00098712 -0.00079411 0.00000078 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.67920443 -0.00000851 -0.00003311 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64814071 -0.00001295 0.00002029 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58886450 0.00005933 0.00007117 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50511030 0.00007883 0.00004366 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50351250 -0.00020087 -0.00023653 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49816800 -0.00059099 -0.00062434 0.00000037 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45623238 0.00075746 0.00085008 0.00000064 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45591247 -0.00028889 -0.00033208 0.00000010 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44931590 0.00041291 0.00049610 0.00000020 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43413775 -0.00038984 -0.00036668 0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42360126 0.00040987 0.00038559 0.00000016 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38636460 0.00009450 0.00008424 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37462105 0.00013615 0.00013645 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.17744733 -0.00022716 -0.00016667 0.00000004 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.12996253 0.00046988 0.00030205 0.00000014 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.12849157 0.00103536 0.00064442 0.00000067 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.08106754 -0.00001441 -0.00000036 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.06140656 0.00018891 0.00013119 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.03750753 -0.00002326 -0.00001256 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.90394794 0.00069404 0.00044956 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.89700964 0.00057157 0.00037841 0.00000022 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.83418307 -0.00137826 -0.00114013 0.00000157 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.82725376 0.00113687 0.00097290 0.00000111 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.82288465 -0.00187599 -0.00157092 0.00000295 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.75294342 0.00024501 0.00023620 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72187970 -0.00015198 -0.00012689 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66260349 -0.00001117 -0.00000433 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57884929 0.00001626 -0.00002378 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57725149 -0.00004088 0.00002394 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57190700 0.00004838 0.00002035 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.52997137 0.00019965 0.00021256 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52965146 0.00047980 0.00051666 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52305489 0.00023495 0.00025432 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50787674 0.00070229 0.00073009 0.00000051 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49734026 0.00079834 0.00084420 0.00000067 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.46010359 -0.00015233 -0.00015248 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44836004 0.00016944 0.00017098 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25118632 -0.00060964 -0.00052310 0.00000032 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20370152 -0.00054879 -0.00046962 0.00000026 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20223056 0.00038060 0.00032514 0.00000012 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15480653 -0.00022753 -0.00015970 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.07085728 0.00014902 0.00011168 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.04695825 -0.00004125 -0.00002726 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.91339865 -0.00086408 -0.00063363 0.00000055 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.90646036 0.00098989 0.00074788 0.00000074 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.84363379 0.00101751 0.00088315 0.00000090 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.83670448 -0.00073563 -0.00065324 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.83233537 -0.00125848 -0.00109279 0.00000138 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.76239414 -0.00000037 0.00001502 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73133042 -0.00009255 -0.00011224 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67205421 -0.00007369 -0.00007457 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58830001 -0.00008888 -0.00003915 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58670221 0.00031742 0.00035236 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58135771 0.00064083 0.00067083 0.00000043 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53942209 -0.00060080 -0.00063894 0.00000038 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53910218 0.00047063 0.00050778 0.00000024 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53250561 -0.00024248 -0.00029057 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51732746 -0.00053653 -0.00058719 0.00000032 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50679097 0.00055012 0.00061321 0.00000034 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46955431 0.00007914 0.00008658 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45781076 0.00007669 0.00007916 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26063704 0.00010459 0.00009980 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.21315224 -0.00070436 -0.00061530 0.00000043 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21168128 -0.00082093 -0.00072373 0.00000059 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.16425725 -0.00007387 -0.00005828 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.10271950 -0.00002018 -0.00000708 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.07882047 0.00000327 0.00000092 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.94526087 0.00027660 0.00020711 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.93832258 0.00016540 0.00013995 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.87549601 -0.00059567 -0.00046880 0.00000028 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.86856670 0.00044683 0.00036619 0.00000016 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.86419759 0.00040931 0.00031226 0.00000013 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.79425636 0.00001132 0.00001358 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76319264 -0.00000106 -0.00002772 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70391643 -0.00000207 -0.00001115 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.62016223 0.00004072 0.00000239 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61856443 0.00006556 0.00002170 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61321994 0.00000986 -0.00000452 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.57128431 0.00008981 0.00010159 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.57096440 0.00018776 0.00019540 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56436783 0.00010714 0.00011859 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54918968 0.00034203 0.00035162 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53865319 -0.00019217 -0.00018991 0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.50141653 -0.00007686 -0.00007365 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.48967298 -0.00002442 -0.00002068 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.29249926 -0.00010818 -0.00008767 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24501446 -0.00016843 -0.00016348 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24354350 0.00011106 0.00010653 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19611947 -0.00008464 -0.00007110 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.11674744 0.00008306 0.00005575 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.09284840 -0.00001553 -0.00000908 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.95928881 0.00043082 0.00026436 0.00000011 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.95235051 0.00041314 0.00027687 0.00000011 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.88952395 -0.00010628 -0.00009374 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.88259463 0.00011504 0.00009834 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.87822552 -0.00064697 -0.00052635 0.00000034 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.80828429 0.00004737 0.00004621 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77722057 -0.00008823 -0.00007242 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71794436 0.00000490 0.00000641 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63419016 0.00001414 0.00001958 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.63259236 0.00001139 0.00000716 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62724787 0.00001759 0.00002372 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58531224 0.00034643 0.00036531 0.00000013 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58499233 0.00058837 0.00061650 0.00000036 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57839576 0.00036239 0.00038779 0.00000014 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.56321762 0.00000839 0.00001915 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.55268113 0.00025257 0.00026813 0.00000007 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51544447 -0.00004310 -0.00004567 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50370091 0.00009935 0.00010554 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.30652719 -0.00043106 -0.00039541 0.00000017 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.25904240 -0.00060306 -0.00058542 0.00000035 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.25757144 0.00058219 0.00057498 0.00000033 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21014741 -0.00018978 -0.00015789 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.14789129 0.00016668 0.00011029 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.12399226 -0.00002305 -0.00001104 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.99043267 0.00056311 0.00036894 0.00000021 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.98349437 0.00010536 0.00004533 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.92066780 -0.00121395 -0.00091411 0.00000111 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.91373849 0.00106829 0.00084257 0.00000090 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.90936938 -0.00165070 -0.00128098 0.00000211 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.83942815 0.00018851 0.00017200 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80836443 -0.00012455 -0.00010847 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.74908822 -0.00001114 -0.00000694 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.66533402 -0.00021338 -0.00022268 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66373622 0.00029861 0.00024524 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65839173 -0.00021724 -0.00019088 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61645610 0.00035811 0.00037602 0.00000013 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61613619 0.00024385 0.00026242 0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.60953962 0.00026371 0.00029188 0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.59436147 0.00062655 0.00060593 0.00000038 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.58382499 0.00071007 0.00069514 0.00000049 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54658832 -0.00010843 -0.00010025 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.53484477 0.00013800 0.00013828 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33767105 -0.00080313 -0.00073832 0.00000059 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.29018625 -0.00013724 -0.00014350 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.28871529 0.00040570 0.00042443 0.00000017 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24129126 -0.00018860 -0.00017403 0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.16016075 0.00011375 0.00006879 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.13626171 -0.00001781 -0.00000716 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -1.00270212 0.00058824 0.00042026 0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.99576382 0.00022246 0.00012669 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.93293726 -0.00102717 -0.00078133 0.00000080 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.92600794 0.00089500 0.00070555 0.00000063 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.92163883 -0.00098594 -0.00074896 0.00000074 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.85169760 0.00013080 0.00011523 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.82063388 -0.00010811 -0.00006337 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.76135768 -0.00000648 0.00000512 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67760348 -0.00026036 -0.00020196 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67600567 0.00013901 0.00014133 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.67066118 -0.00021558 -0.00018550 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62872555 0.00019640 0.00020806 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62840565 0.00047873 0.00051480 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.62180907 0.00019463 0.00021196 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60663093 0.00058121 0.00055737 0.00000032 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59609444 0.00038921 0.00038091 0.00000015 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55885778 -0.00011619 -0.00012199 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54711423 0.00008334 0.00008337 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.34994050 -0.00069081 -0.00063984 0.00000044 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30245571 -0.00048984 -0.00051900 0.00000025 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30098475 0.00030424 0.00031223 0.00000009 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25356072 -0.00011384 -0.00010049 0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.06679809 -0.00011622 -0.00004596 0.00000001 ATVX 1 Mu1.0002 Se1.024 -0.04460745 0.00001089 0.00000403 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.03609412 -0.00001731 -0.00000515 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.03471366 0.00000335 0.00000173 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.03271308 -0.00000538 -0.00000182 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.01628609 -0.00000740 -0.00000063 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.00274909 0.00003871 -0.00000061 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.00862157 0.00001393 -0.00000077 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.01158192 -0.00000897 0.00000092 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.02312501 0.00000229 -0.00000044 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.02487230 0.00001008 -0.00000155 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.02638773 -0.00000693 0.00000101 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.03133738 0.00000050 -0.00000016 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.03366341 0.00000244 -0.00000066 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.03603017 0.00000079 -0.00000041 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.05310376 0.00001024 -0.00000284 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.05621045 0.00000203 -0.00000067 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.06371923 0.00000140 -0.00000112 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.06695624 -0.00002546 0.00000974 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.07066716 -0.00002083 0.00000837 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.07388304 0.00003816 -0.00001474 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.08134886 -0.00001997 0.00000835 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.09264338 0.00000175 -0.00000082 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.09572911 -0.00000095 -0.00000012 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.10113679 0.00000256 -0.00000171 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.10724534 -0.00001785 0.00001336 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.11147807 0.00001164 -0.00000584 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.11385390 -0.00000059 -0.00000008 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.12278494 0.00000196 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Mu2.0001 Se1.034 In2.008 In1.013 0.28934138 0.00080184 -0.00106147 -0.00000085 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.013 0.29369747 0.00080242 -0.00104359 -0.00000084 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 0.08939431 0.00004807 -0.00002811 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.15915644 -0.00007537 0.00006447 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.11537758 0.00003853 -0.00003308 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.18513971 0.00010000 -0.00009208 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.12702714 -0.00011344 0.00008898 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.014 0.19678927 -0.00013079 0.00013949 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.14743861 -0.00010510 0.00008641 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.014 0.21720074 0.00007439 -0.00007377 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.014 0.15791365 0.00007519 -0.00008018 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.014 0.22767578 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Mu2.0001 Se1.037 In2.008 In1.014 0.28442133 0.00011424 -0.00014985 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.014 0.29777547 -0.00015337 0.00021733 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 0.07536637 -0.00016766 0.00008021 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.14512850 -0.00009779 0.00008285 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10134964 0.00016810 -0.00010238 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.17111177 0.00007125 -0.00006849 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.11299920 -0.00004336 0.00003614 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.18276133 0.00009054 -0.00008726 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13341068 0.00018191 -0.00014947 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.20317281 0.00007185 -0.00008156 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14388572 -0.00013605 0.00012218 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.21364785 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Mu2.0001 Se1.036 In2.008 In1.015 0.25675143 0.00004384 -0.00008477 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.27039340 -0.00005917 0.00004722 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.28374753 -0.00014755 0.00015843 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.015 0.28741221 -0.00009686 0.00007050 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 0.04422251 -0.00016552 0.00004356 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 0.11398465 -0.00024832 0.00017130 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 0.07020579 0.00022548 -0.00011551 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.13996792 0.00016238 -0.00014458 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 0.08185535 0.00003041 -0.00000816 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.15161748 0.00019666 -0.00016885 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.10226682 0.00017913 -0.00011663 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.17202895 0.00020835 -0.00019568 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.11274186 -0.00016861 0.00012639 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.18250399 0.00000708 0.00000160 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.13940700 -0.00005984 0.00002298 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.20916913 -0.00014398 0.00014872 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.15399063 0.00047864 -0.00044783 -0.00000021 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.22375277 0.00042180 -0.00048779 -0.00000021 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.16572420 -0.00027065 0.00028396 -0.00000008 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.23548633 -0.00044465 0.00050318 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.18779265 0.00003340 -0.00004351 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.016 0.25755478 -0.00016474 0.00018654 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.20119343 0.00029584 -0.00039343 -0.00000012 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.016 0.27095556 0.00033236 -0.00041406 -0.00000014 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.21230737 -0.00018632 0.00019462 -0.00000004 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.016 0.28206950 -0.00058282 0.00070334 -0.00000041 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.21666345 0.00033791 -0.00040219 -0.00000014 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.016 0.28642559 0.00038951 -0.00046915 -0.00000018 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.22560757 0.00007694 -0.00012702 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.016 0.29536970 -0.00016262 0.00015559 -0.00000003 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.23924954 0.00005977 -0.00005508 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.25260368 -0.00030184 0.00041933 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.016 0.25626835 -0.00020438 0.00024275 -0.00000005 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.016 0.27465885 -0.00072929 0.00090690 -0.00000066 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.016 0.29406965 0.00017862 -0.00022666 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.03195306 -0.00007672 0.00001272 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 0.10171519 -0.00017615 0.00010704 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.05793633 0.00009265 -0.00004010 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.017 0.12769846 0.00006738 -0.00005112 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.017 0.06958589 -0.00007151 0.00002472 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.017 0.13934802 0.00002814 -0.00002852 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.017 0.08999737 0.00014190 -0.00008842 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.017 0.15975950 0.00020174 -0.00018138 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.017 0.10047241 -0.00004964 0.00002180 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.017 0.17023454 0.00012792 -0.00012100 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.017 0.12713754 -0.00006486 0.00003733 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.017 0.19689968 -0.00013232 0.00013039 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.017 0.14172118 0.00020378 -0.00018101 -0.00000004 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.017 0.21148331 0.00027070 -0.00029124 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.15345474 0.00003331 -0.00006266 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.017 0.22321687 -0.00014520 0.00014031 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.17552320 -0.00001069 0.00001640 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.017 0.24528533 -0.00006592 0.00007522 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.18892397 0.00017930 -0.00024723 -0.00000004 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.25868610 0.00025404 -0.00031599 -0.00000008 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.20003791 0.00010016 -0.00009334 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.017 0.26980004 -0.00025883 0.00031886 -0.00000008 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.20439400 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Mu2.0002 Se1.024 In2.009 In1.010 0.26420901 -0.00001382 0.00001400 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22043015 0.00007799 -0.00008704 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.010 0.29019229 0.00005780 -0.00006635 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.23207971 -0.00063897 0.00075602 -0.00000048 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.25249119 0.00002275 -0.00002784 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.26296623 0.00006860 -0.00005597 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.28963137 0.00001260 -0.00001960 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.011 0.18669353 0.00013615 -0.00014732 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.011 0.25645567 -0.00009737 0.00012096 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.011 0.21267681 -0.00011447 0.00011987 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.011 0.28243894 -0.00003407 0.00002685 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.011 0.22432637 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Mu2.0001 Se1.027 In2.009 In1.012 0.17099885 0.00005158 -0.00004767 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.24076098 0.00007740 -0.00008796 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18147389 -0.00016915 0.00016160 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.25123602 0.00053110 -0.00061498 -0.00000033 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.20813903 0.00001517 -0.00001864 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.012 0.27790116 -0.00005101 0.00006012 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22272266 0.00005762 -0.00007196 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.012 0.29248479 0.00032985 -0.00039668 -0.00000013 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23445623 -0.00003512 0.00003949 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.25652468 0.00024338 -0.00027522 -0.00000007 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.26992546 -0.00003004 0.00003118 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.012 0.28103940 0.00107514 -0.00135262 -0.00000145 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.012 0.28539548 0.00051515 -0.00066679 -0.00000034 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.012 0.29433960 0.00000464 -0.00000256 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.10350382 -0.00039585 0.00025653 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.17326595 -0.00012518 0.00012525 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.013 0.12948709 -0.00023245 0.00017826 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.013 0.19924923 -0.00005267 0.00004597 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14113665 -0.00003158 0.00004880 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.013 0.21089879 0.00054998 -0.00058730 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16154813 0.00046436 -0.00043816 -0.00000020 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.013 0.23131026 0.00001799 -0.00002747 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.013 0.17202317 -0.00058481 0.00057597 -0.00000034 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.013 0.24178530 -0.00037462 0.00044287 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.013 0.19868831 -0.00012756 0.00013119 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.013 0.26845044 -0.00006929 0.00008729 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.013 0.21327194 0.00010871 -0.00013397 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.013 0.28303407 0.00000153 -0.00001599 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22500551 -0.00074052 0.00086448 -0.00000064 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.013 0.29476764 -0.00056551 0.00072225 -0.00000041 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24707396 -0.00017231 0.00019222 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26047474 0.00078145 -0.00099415 -0.00000078 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27158868 -0.00035356 0.00041041 -0.00000015 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.27594476 0.00110633 -0.00144123 -0.00000159 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28488888 0.00031125 -0.00043542 -0.00000014 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.013 0.29853085 -0.00058057 0.00071398 -0.00000041 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07164160 0.00016263 -0.00007373 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.14140373 -0.00031695 0.00027127 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09762487 -0.00045959 0.00028197 -0.00000013 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.16738701 0.00037286 -0.00036584 -0.00000014 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.10927443 0.00078564 -0.00053349 -0.00000042 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.17903656 -0.00020575 0.00017901 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.12968591 -0.00039997 0.00030757 -0.00000012 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.19944804 0.00031189 -0.00033428 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14016095 -0.00058105 0.00049288 -0.00000029 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.20992308 0.00032022 -0.00032127 -0.00000010 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16682609 0.00027913 -0.00026164 -0.00000007 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.23658822 -0.00028752 0.00034207 -0.00000010 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18140972 -0.00086698 0.00085920 -0.00000074 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25117185 0.00084360 -0.00102276 -0.00000086 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19314329 -0.00148027 0.00154153 -0.00000228 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.26290542 0.00044206 -0.00049590 -0.00000022 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21521174 -0.00028309 0.00030785 -0.00000009 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.28497387 0.00001208 -0.00001277 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.22861252 -0.00018473 0.00019647 -0.00000004 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.014 0.29837465 0.00027023 -0.00033393 -0.00000009 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.23972646 -0.00122097 0.00142885 -0.00000174 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24408254 -0.00134880 0.00158687 -0.00000214 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25302666 0.00024177 -0.00036010 -0.00000009 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.26666863 -0.00113912 0.00138029 -0.00000157 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28002277 0.00073331 -0.00093317 -0.00000068 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28368744 -0.00014440 0.00018104 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.05761367 -0.00006402 0.00002391 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.12737580 0.00013603 -0.00010773 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08359694 0.00022539 -0.00012118 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.15335907 -0.00012566 0.00011996 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09524650 -0.00079244 0.00048246 -0.00000038 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.16500863 -0.00008568 0.00008137 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11565798 0.00015386 -0.00010696 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.18542011 -0.00012048 0.00012492 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12613302 0.00007034 -0.00005310 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.19589515 -0.00002886 0.00002760 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15279815 -0.00007313 0.00006190 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.22256029 0.00011517 -0.00013470 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.16738179 0.00042411 -0.00040313 -0.00000017 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.23714392 -0.00029982 0.00036436 -0.00000011 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.17911535 0.00067724 -0.00066530 -0.00000045 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.24887748 -0.00002375 0.00003621 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20118381 -0.00000098 0.00001360 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.27094594 0.00002372 -0.00002558 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21458458 0.00007913 -0.00008888 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.28434671 -0.00011759 0.00014210 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22569852 0.00113210 -0.00129430 -0.00000147 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.015 0.29546065 0.00015125 -0.00018570 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23005461 0.00073121 -0.00085537 -0.00000063 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.015 0.29981674 -0.00007619 0.00008128 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.23899873 0.00049560 -0.00054746 -0.00000027 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25264070 0.00047372 -0.00056029 -0.00000027 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.26599483 -0.00031429 0.00040599 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.26965951 -0.00005929 0.00007836 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.28805000 0.00054961 -0.00070416 -0.00000039 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.02646981 0.00002565 -0.00000421 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.09623194 0.00010847 -0.00006856 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.05245308 0.00015239 -0.00005247 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.12221521 0.00004090 -0.00002217 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.06410264 -0.00064597 0.00027599 -0.00000018 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.13386477 -0.00067183 0.00052109 -0.00000035 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.08451412 0.00007024 -0.00003817 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.15427625 -0.00003008 0.00003158 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.09498916 -0.00014759 0.00008758 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.16475129 0.00042162 -0.00038356 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.12165430 -0.00000412 0.00000252 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.19141643 0.00004602 -0.00005556 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.13623793 0.00030063 -0.00024640 -0.00000007 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.20600006 0.00006378 -0.00004583 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.14797150 0.00066818 -0.00057133 -0.00000038 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.21773363 0.00087680 -0.00092853 -0.00000081 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17003995 0.00035435 -0.00033069 -0.00000012 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.23980208 0.00016812 -0.00018954 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18344073 -0.00004656 0.00004132 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.25320286 -0.00010847 0.00012130 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19455467 0.00120405 -0.00127026 -0.00000153 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26431680 0.00096473 -0.00113197 -0.00000109 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.19891075 0.00042631 -0.00048458 -0.00000021 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.26867288 0.00052788 -0.00063987 -0.00000034 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.20785487 0.00035332 -0.00034204 -0.00000012 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.27761700 0.00013668 -0.00011778 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22149684 0.00026742 -0.00029532 -0.00000008 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.29125897 0.00032291 -0.00036394 -0.00000012 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23485097 -0.00025178 0.00030850 -0.00000008 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.23851565 -0.00004501 0.00006438 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.25690614 0.00054841 -0.00066380 -0.00000036 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27631695 -0.00062226 0.00078608 -0.00000049 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01420036 0.00006129 -0.00000575 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.08396249 -0.00012978 0.00007052 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04018363 -0.00005525 0.00001437 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10994576 0.00025410 -0.00017550 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05183319 0.00002029 -0.00000260 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.12159532 -0.00050462 0.00035465 -0.00000018 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07224466 -0.00016400 0.00007830 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.14200680 0.00017102 -0.00014242 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08271970 -0.00055184 0.00029088 -0.00000016 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.15248184 0.00041592 -0.00034973 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10938484 0.00011105 -0.00007621 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.17914697 -0.00015153 0.00015083 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12396848 -0.00026102 0.00019458 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.19373061 0.00053490 -0.00055534 -0.00000030 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.13570204 -0.00054986 0.00044550 -0.00000024 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.20546417 0.00073470 -0.00075300 -0.00000055 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.15777049 -0.00005221 0.00005945 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.22753262 0.00009071 -0.00009857 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17117127 -0.00012764 0.00012661 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.24093340 0.00009295 -0.00010674 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18228521 0.00005623 -0.00006851 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.25204734 0.00061992 -0.00070523 -0.00000044 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.18664130 -0.00040772 0.00041451 -0.00000017 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.25640343 0.00059356 -0.00067974 -0.00000040 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19558542 0.00004541 -0.00006898 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26534755 0.00008260 -0.00005628 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.20922739 -0.00033496 0.00036132 -0.00000012 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.27898952 0.00075017 -0.00090854 -0.00000068 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22258152 0.00032049 -0.00035233 -0.00000011 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29234365 -0.00035789 0.00044063 -0.00000016 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22624620 -0.00003209 0.00003733 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29600833 -0.00037082 0.00048491 -0.00000018 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.24463669 -0.00037575 0.00042716 -0.00000016 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26404749 -0.00020703 0.00024925 -0.00000005 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.28914381 0.00009590 -0.00011750 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.24946361 0.00026366 -0.00034514 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.27976029 0.00017779 -0.00023702 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24001290 -0.00017706 0.00019467 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27030957 -0.00008273 0.00009351 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23056218 0.00023439 -0.00029042 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26085885 0.00038918 -0.00050319 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.28964302 0.00013173 -0.00016855 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28188967 -0.00026785 0.00035173 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20815067 -0.00022693 0.00025346 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.27791281 0.00061249 -0.00071956 -0.00000044 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23844735 -0.00021713 0.00025526 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28844226 -0.00030813 0.00040668 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19869996 -0.00017456 0.00019511 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.26846209 -0.00023611 0.00029017 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22899663 0.00024627 -0.00029462 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.013 0.29875876 -0.00000888 0.00000172 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27899154 0.00020232 -0.00024473 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16683774 -0.00040778 0.00038866 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.23659987 0.00043654 -0.00049102 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19713441 0.00015205 -0.00017260 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.26689654 0.00003083 -0.00001871 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24712932 0.00056732 -0.00068285 -0.00000039 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27326158 -0.00026662 0.00035002 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27561508 -0.00004841 0.00006461 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26786173 0.00026090 -0.00033337 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29815840 -0.00002301 0.00000615 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19412274 0.00023164 -0.00024615 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26388487 0.00008061 -0.00009220 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22441941 0.00022886 -0.00027240 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29418154 0.00030194 -0.00037225 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27441433 0.00026393 -0.00034354 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18467202 -0.00011998 0.00012384 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25443415 -0.00010335 0.00012587 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21496869 -0.00024842 0.00028459 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28473082 -0.00024468 0.00030260 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26496361 -0.00012658 0.00014970 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29109587 -0.00021735 0.00029436 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15280980 0.00020337 -0.00018250 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.22257193 -0.00007082 0.00008463 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18310647 -0.00022576 0.00023890 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.25286860 0.00006718 -0.00008427 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23310139 -0.00050601 0.00059208 -0.00000030 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25923365 0.00014712 -0.00018568 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28668430 -0.00032166 0.00040052 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29425680 -0.00054391 0.00069965 -0.00000038 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29983468 -0.00004015 0.00006819 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13878187 0.00002147 -0.00002098 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.20854400 0.00006800 -0.00007591 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16907854 0.00022285 -0.00021822 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.23884067 0.00004532 -0.00004450 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21907345 0.00034223 -0.00039447 -0.00000013 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.28883559 0.00006127 -0.00007808 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24520571 0.00003855 -0.00005002 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27265637 0.00005478 -0.00006914 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28022887 0.00020317 -0.00025617 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28580675 0.00011583 -0.00015194 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24447122 -0.00003303 0.00004672 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27476790 0.00010163 -0.00011346 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23671788 0.00019517 -0.00023830 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26701455 0.00000677 -0.00002985 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16297888 0.00023713 -0.00022570 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23274102 0.00061033 -0.00067594 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19327556 0.00029352 -0.00031785 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26303769 0.00080200 -0.00092701 -0.00000074 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24327047 0.00022572 -0.00028266 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26940273 -0.00010817 0.00014610 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29685338 -0.00034502 0.00044095 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15352816 -0.00019729 0.00018140 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22329030 -0.00034740 0.00039956 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18382484 -0.00031666 0.00032224 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25358697 -0.00069751 0.00082398 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23381975 -0.00008771 0.00009650 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25995201 -0.00020168 0.00026873 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28740266 0.00028111 -0.00036483 -0.00000010 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29497517 -0.00013986 0.00018245 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12166594 0.00011409 -0.00008154 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.19142808 0.00042717 -0.00042290 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15196262 -0.00035064 0.00031603 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.22172475 0.00006054 -0.00005573 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20195753 -0.00039532 0.00042786 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.27171966 -0.00040757 0.00048306 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22808979 0.00019088 -0.00021485 -0.00000004 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29785192 0.00018414 -0.00024047 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25554044 -0.00010138 0.00011428 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26311295 -0.00041682 0.00051621 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26869082 0.00008403 -0.00009064 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29202451 -0.00076305 0.00096936 -0.00000074 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10763801 0.00008978 -0.00006483 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.17740014 0.00009301 -0.00009269 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13793468 0.00037061 -0.00030850 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20769681 0.00030183 -0.00031418 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18792960 0.00037923 -0.00040195 -0.00000015 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.25769173 0.00038838 -0.00046182 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21406186 -0.00001199 0.00000792 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.28382399 0.00006021 -0.00008977 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24151251 -0.00007536 0.00008873 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24908501 0.00021358 -0.00025698 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25466289 -0.00000437 -0.00000355 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27799657 0.00053441 -0.00066501 -0.00000036 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29872782 -0.00027618 0.00034983 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07649415 0.00009594 -0.00005128 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.14625628 0.00027641 -0.00023720 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10679083 0.00030993 -0.00020825 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.17655296 0.00062839 -0.00058458 -0.00000037 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15678574 0.00023991 -0.00022949 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.22654787 0.00035705 -0.00041299 -0.00000015 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.18291800 -0.00005770 0.00005721 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.25268013 -0.00005697 0.00003088 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.21036865 -0.00014415 0.00016125 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.28013078 -0.00039988 0.00047336 -0.00000019 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.21794115 0.00011586 -0.00013109 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.28770329 0.00016509 -0.00019733 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22351903 -0.00006616 0.00006957 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.29328116 -0.00011173 0.00013658 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24685272 0.00039618 -0.00046215 -0.00000018 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26758397 -0.00018565 0.00022954 -0.00000004 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27312941 0.00016211 -0.00019584 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23220177 0.00008041 -0.00009300 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26249844 0.00007780 -0.00009022 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22444842 -0.00004768 0.00005201 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29421055 0.00041717 -0.00056415 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25474509 0.00006540 -0.00008329 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15070943 0.00000156 -0.00000707 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22047156 0.00061249 -0.00067072 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18100610 0.00007913 -0.00008996 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25076823 0.00062791 -0.00070909 -0.00000045 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23100102 -0.00003473 0.00003781 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25713327 -0.00002794 0.00004449 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28458393 -0.00002660 0.00004494 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29215643 -0.00007075 0.00009484 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29773431 0.00013284 -0.00017617 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14125871 -0.00024870 0.00021785 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21102084 -0.00025951 0.00030319 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17155538 -0.00008842 0.00008518 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24131751 -0.00049487 0.00057513 -0.00000028 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22155030 0.00007672 -0.00008481 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29131243 0.00031355 -0.00034953 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24768255 -0.00008713 0.00011628 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27513321 0.00045289 -0.00057886 -0.00000026 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28270571 0.00008178 -0.00010441 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28828359 -0.00005879 0.00006144 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10939649 -0.00023936 0.00016720 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17915862 0.00052897 -0.00051208 -0.00000027 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13969316 -0.00013178 0.00010619 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20945529 0.00015248 -0.00014352 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18968808 0.00024698 -0.00025104 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25945021 -0.00048674 0.00053874 -0.00000026 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21582033 -0.00009448 0.00011963 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28558247 0.00024685 -0.00032171 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24327099 0.00038407 -0.00045430 -0.00000017 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25084349 0.00026623 -0.00031692 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25642137 -0.00023895 0.00027046 -0.00000006 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27975505 0.00000188 -0.00000562 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09536855 0.00012665 -0.00008008 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16513068 0.00001092 -0.00000875 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12566523 0.00013156 -0.00010082 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19542736 0.00020332 -0.00020989 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17566014 -0.00012356 0.00011630 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24542227 0.00026701 -0.00030666 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20179240 0.00002408 -0.00003039 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27155453 0.00000743 -0.00001590 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22924305 -0.00023632 0.00027524 -0.00000007 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29900518 0.00008618 -0.00011372 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23681556 -0.00017337 0.00020256 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24239343 0.00016439 -0.00018040 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26572712 0.00008091 -0.00009863 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28645837 0.00034121 -0.00042239 -0.00000014 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29200381 0.00026151 -0.00034425 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06422470 0.00010487 -0.00004588 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13398683 0.00039185 -0.00031191 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09452137 0.00011113 -0.00006978 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16428350 0.00067338 -0.00060216 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14451629 -0.00007956 0.00006073 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21427842 -0.00006446 0.00004986 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17064854 0.00001502 -0.00000962 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24041067 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Mu2.0002 Se2.014 In1.017 In1.017 0.12171737 0.00034681 -0.00025773 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08225191 -0.00001435 0.00000534 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.15201404 0.00037175 -0.00031088 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13224683 0.00008822 -0.00007200 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.20200896 -0.00024496 0.00023061 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.15837909 -0.00003056 0.00003462 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.22814122 0.00006793 -0.00009797 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.18582974 0.00007439 -0.00007017 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.25559187 -0.00056127 0.00066829 -0.00000038 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19340224 0.00005008 -0.00005068 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.26316437 -0.00025798 0.00030820 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19898012 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Mu2.0001 Se2.015 In2.006 In2.006 0.22556904 0.00070326 -0.00082073 -0.00000058 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.29533117 0.00195720 -0.00239065 -0.00000468 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27556395 0.00073925 -0.00111206 -0.00000082 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23339286 -0.00109376 0.00130149 -0.00000142 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26368953 -0.00005365 0.00013087 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17870552 0.00001510 -0.00000906 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24846765 -0.00086048 0.00096591 -0.00000083 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20900219 0.00021834 -0.00024187 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27876432 -0.00007366 0.00002509 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25899711 0.00070127 -0.00097887 -0.00000069 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28512937 -0.00045228 0.00062846 -0.00000028 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16213867 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Mu2.0002 Se2.015 In2.008 In2.005 0.29579815 -0.00037639 0.00035624 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27603093 0.00028215 -0.00045494 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14105200 0.00021164 -0.00019338 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21081413 0.00019455 -0.00027287 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17134867 0.00039451 -0.00040554 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24111080 0.00070172 -0.00085358 -0.00000060 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22134359 0.00049452 -0.00071327 -0.00000035 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29110572 0.00018996 -0.00042251 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24747585 -0.00011741 0.00013933 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27492650 -0.00027458 0.00038515 -0.00000011 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28249900 -0.00003367 0.00002602 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28807688 -0.00029919 0.00031515 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12448515 -0.00071837 0.00052170 -0.00000037 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19424728 -0.00029056 0.00032805 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15478183 0.00054165 -0.00054338 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22454396 0.00013658 -0.00012786 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20477674 0.00115216 -0.00131829 -0.00000152 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27453887 0.00013916 -0.00011625 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23090900 -0.00064571 0.00083089 -0.00000054 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.25835965 0.00136466 -0.00160476 -0.00000219 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.26593216 -0.00063342 0.00075568 -0.00000048 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27151003 -0.00048430 0.00049264 -0.00000024 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29484372 0.00097435 -0.00123365 -0.00000120 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.08683163 -0.00018309 0.00008333 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.15659377 -0.00003339 0.00001867 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.11712831 0.00025039 -0.00020385 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.18689044 0.00014263 -0.00014540 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.16712322 0.00056579 -0.00061286 -0.00000035 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.23688535 0.00012252 -0.00017326 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.19325548 -0.00012640 0.00013357 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.26301761 -0.00004045 0.00004358 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.22070613 0.00043976 -0.00047164 -0.00000021 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.29046827 0.00001172 -0.00000458 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.22827864 -0.00022410 0.00024430 -0.00000005 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.29804077 0.00006789 -0.00008610 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.23385651 -0.00030675 0.00029436 -0.00000009 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.25719020 0.00007270 -0.00008941 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.27792145 0.00026977 -0.00032342 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.28346689 -0.00045713 0.00059361 -0.00000027 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24997558 0.00036392 -0.00041928 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28027226 -0.00034564 0.00041168 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17798664 -0.00030060 0.00029391 -0.00000009 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24774877 -0.00029692 0.00031563 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20828331 0.00011051 -0.00009946 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27804544 0.00002696 -0.00000589 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25827823 0.00019397 -0.00023243 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28441049 -0.00010136 0.00012767 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12329930 -0.00053296 0.00041206 -0.00000022 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19306143 0.00090338 -0.00091020 -0.00000082 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15359597 -0.00058588 0.00053324 -0.00000031 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22335810 -0.00060271 0.00067455 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20359089 -0.00016717 0.00021114 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27335302 -0.00095611 0.00115443 -0.00000110 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22972314 -0.00019554 0.00023445 -0.00000005 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29948528 0.00051865 -0.00064230 -0.00000033 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25717380 0.00078572 -0.00096505 -0.00000076 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26474630 -0.00065933 0.00083113 -0.00000055 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27032418 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Mu2.0001 Se2.020 In2.009 In2.007 0.25375733 -0.00048333 0.00050104 -0.00000024 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27709102 0.00143764 -0.00179228 -0.00000258 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29782227 0.00175856 -0.00223256 -0.00000393 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.06907893 -0.00051063 0.00022702 -0.00000012 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.13884106 0.00009766 -0.00007454 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09937560 0.00025598 -0.00015652 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16913774 -0.00016273 0.00014486 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.14937052 0.00089359 -0.00076741 -0.00000069 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.21913265 -0.00022079 0.00024181 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17550278 -0.00025712 0.00024211 -0.00000006 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24526491 0.00008163 -0.00008914 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20295343 0.00106750 -0.00114157 -0.00000122 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27271556 -0.00003478 0.00003534 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21052593 -0.00104097 0.00114572 -0.00000119 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28028806 -0.00026845 0.00032980 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21610381 -0.00056661 0.00057846 -0.00000033 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28586594 0.00012566 -0.00014882 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23943750 0.00044768 -0.00052017 -0.00000023 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26016875 0.00109233 -0.00133300 -0.00000146 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26571419 -0.00079661 0.00098343 -0.00000078 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05132623 -0.00151517 0.00050860 -0.00000077 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.12108836 0.00015063 -0.00011151 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08162290 0.00107246 -0.00056207 -0.00000060 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.15138503 0.00017328 -0.00013889 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13161782 0.00200455 -0.00157810 -0.00000316 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.20137995 0.00022811 -0.00026086 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.15775008 -0.00098374 0.00088982 -0.00000088 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.22751221 0.00003750 -0.00004930 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.18520073 0.00207212 -0.00208826 -0.00000433 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.25496286 -0.00025011 0.00028703 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19277323 -0.00003779 0.00003026 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.26253536 -0.00005621 0.00006406 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.19835111 -0.00092956 0.00090038 -0.00000084 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.26811324 -0.00011815 0.00014694 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22168479 0.00218897 -0.00246926 -0.00000541 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.29144693 -0.00001389 0.00003356 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24241604 0.00002745 -0.00004518 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.24796148 -0.00229477 0.00275590 -0.00000632 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.28648163 -0.00039857 0.00048930 -0.00000020 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29362943 -0.00041629 0.00053958 -0.00000022 VJAIM 1 Mu1.0001 Se1.024 In1.010 In1.009 0.27838624 0.00000821 -0.00001795 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.009 0.27063289 0.00000520 0.00002551 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.011 In1.009 0.29661616 0.00003430 -0.00006950 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.011 In1.010 0.18975227 -0.00009767 0.00005412 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.011 In1.010 0.21573554 0.00002774 -0.00002308 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.011 In1.010 0.22738510 -0.00004194 0.00003970 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.011 In1.010 0.24779658 0.00001066 -0.00000031 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.011 In1.010 0.25827162 0.00002774 -0.00003808 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.011 In1.010 0.28493676 -0.00004897 0.00001804 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.011 In1.010 0.29952039 0.00006452 -0.00001799 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.009 0.19689390 -0.00001561 0.00001710 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.012 In1.009 0.22287717 0.00001379 -0.00001704 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.012 In1.009 0.23452673 -0.00018174 0.00019926 -0.00000004 VJAIM 1 Mu1.0001 Se1.027 In1.012 In1.009 0.25493820 -0.00000316 0.00000324 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.012 In1.009 0.26541324 0.00007455 -0.00009185 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.012 In1.009 0.29207838 -0.00000824 0.00001231 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.010 0.11601328 -0.00000848 0.00000660 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.012 In1.010 0.29302742 0.00031001 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Mu2.0001 Se1.029 In2.009 In1.016 0.12165430 -0.00005948 0.00004416 0.00000000 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.016 0.19141643 -0.00004812 0.00004832 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.016 0.13623793 0.00001697 -0.00001296 0.00000000 VJAIM 2 Mu2.0002 Se1.030 In2.009 In1.016 0.20600006 0.00040311 -0.00041691 -0.00000017 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.016 0.14797150 0.00034650 -0.00030914 -0.00000011 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.016 0.21773363 0.00136649 -0.00146159 -0.00000200 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17003995 -0.00046566 0.00044593 -0.00000021 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.016 0.23980208 0.00005234 -0.00002907 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18344073 0.00004231 -0.00003165 0.00000000 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.016 0.25320286 -0.00000455 0.00000199 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19455467 -0.00046935 0.00050151 -0.00000024 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.016 0.26431680 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Mu2.0002 Se1.024 In2.009 In1.017 0.08396249 -0.00001684 0.00000887 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04018363 0.00001267 -0.00000251 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.017 0.10994576 0.00020759 -0.00013295 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05183319 0.00017385 -0.00005468 -0.00000001 VJAIM 2 Mu2.0002 Se1.026 In2.009 In1.017 0.12159532 -0.00086795 0.00060946 -0.00000053 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07224466 0.00023630 -0.00010915 -0.00000003 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.017 0.14200680 0.00011907 -0.00009662 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08271970 0.00070667 -0.00036840 -0.00000026 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.017 0.15248184 0.00064758 -0.00055047 -0.00000036 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.10938484 -0.00015009 0.00009780 -0.00000001 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.017 0.17914697 -0.00008013 0.00007598 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12396848 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Mu2.0001 Se1.036 In2.009 In1.017 0.19558542 -0.00008952 0.00008310 -0.00000001 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.26534755 0.00007704 -0.00009447 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.20922739 0.00026973 -0.00029248 -0.00000008 VJAIM 2 Mu2.0002 Se1.037 In2.009 In1.017 0.27898952 0.00066658 -0.00078291 -0.00000052 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22258152 -0.00033266 0.00037807 -0.00000013 VJAIM 2 Mu2.0002 Se1.038 In2.009 In1.017 0.29234365 -0.00060347 0.00073018 -0.00000044 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.22624620 -0.00000308 0.00001220 0.00000000 VJAIM 2 Mu2.0002 Se1.039 In2.009 In1.017 0.29600833 -0.00001315 0.00001943 0.00000000 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.24463669 0.00024159 -0.00029201 -0.00000007 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26404749 0.00048549 -0.00057335 -0.00000028 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.28914381 -0.00018429 0.00022225 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24001290 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Mu2.0001 Se2.016 In1.014 In1.013 0.27899154 0.00023209 -0.00028301 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27561508 0.00002850 -0.00004301 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26786173 -0.00035485 0.00044142 -0.00000016 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29815840 0.00013584 -0.00016230 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19412274 -0.00033463 0.00034681 -0.00000012 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.012 0.26388487 0.00001936 -0.00002314 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22441941 -0.00004993 0.00004541 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29418154 0.00040493 -0.00049033 -0.00000020 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27441433 0.00001594 -0.00002288 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18467202 0.00015462 -0.00015844 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.25443415 -0.00005457 0.00005983 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21496869 0.00007442 -0.00009033 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.013 0.28473082 -0.00027458 0.00033859 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26496361 -0.00015393 0.00018594 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29109587 0.00011915 -0.00014063 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15280980 -0.00033002 0.00028828 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.22257193 -0.00000974 0.00001074 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18310647 -0.00021085 0.00020472 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.25286860 0.00019503 -0.00021838 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23310139 -0.00000763 0.00000805 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25923365 -0.00023098 0.00027692 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28668430 0.00032948 -0.00040869 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29425680 0.00023970 -0.00030649 -0.00000007 VJAIM 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29983468 -0.00018518 0.00023273 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24447122 0.00003485 -0.00004286 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27476790 -0.00001256 0.00002842 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23671788 -0.00028683 0.00033035 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26701455 0.00015863 -0.00018886 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16297888 -0.00024548 0.00022254 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.23274102 -0.00042171 0.00045984 -0.00000019 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19327556 0.00004516 -0.00005944 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.012 0.26303769 0.00029940 -0.00034553 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24327047 -0.00000094 -0.00000799 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.26940273 -0.00004556 0.00006289 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29685338 0.00034831 -0.00043554 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15352816 0.00009007 -0.00008555 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.22329030 0.00011770 -0.00013048 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18382484 -0.00003955 0.00002725 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.25358697 -0.00007771 0.00007837 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23381975 -0.00006996 0.00008963 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.25995201 0.00016177 -0.00018504 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28740266 0.00001597 -0.00000693 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29497517 -0.00001821 0.00001607 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12166594 -0.00039405 0.00028485 -0.00000011 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.19142808 -0.00050717 0.00050041 -0.00000025 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15196262 -0.00041617 0.00035884 -0.00000015 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.22172475 0.00045823 -0.00049270 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20195753 0.00008934 -0.00008467 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.014 0.27171966 0.00093729 -0.00110318 -0.00000103 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22808979 -0.00008741 0.00010181 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.014 0.29785192 -0.00048401 0.00059938 -0.00000029 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25554044 0.00057434 -0.00067718 -0.00000039 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26311295 0.00028276 -0.00034617 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26869082 0.00000267 -0.00000579 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29202451 -0.00033334 0.00041490 -0.00000014 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10763801 0.00007619 -0.00004937 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.17740014 -0.00003304 0.00002980 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13793468 0.00016587 -0.00013371 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.20769681 -0.00031238 0.00032462 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18792960 -0.00007011 0.00006626 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In1.016 In1.015 0.25769173 -0.00052031 0.00059938 -0.00000031 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21406186 -0.00008871 0.00009366 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.28382399 -0.00004871 0.00004298 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24151251 -0.00019837 0.00022890 -0.00000005 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.24908501 -0.00006370 0.00007489 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25466289 -0.00022924 0.00027250 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27799657 0.00014577 -0.00018125 -0.00000003 VJAIM 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29872782 -0.00003183 0.00004446 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23220177 0.00003838 -0.00004495 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26249844 0.00007297 -0.00007491 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22444842 0.00008948 -0.00010025 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.011 0.29421055 -0.00058346 0.00069395 -0.00000040 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25474509 0.00005531 -0.00008037 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15070943 0.00016870 -0.00014341 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.22047156 -0.00026278 0.00027769 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18100610 0.00021276 -0.00021803 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25076823 0.00011908 -0.00014681 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23100102 -0.00003179 0.00003605 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25713327 -0.00002672 0.00003930 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28458393 -0.00027751 0.00034131 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29215643 -0.00011358 0.00014406 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29773431 0.00015938 -0.00021660 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14125871 -0.00022323 0.00018969 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.21102084 0.00005365 -0.00004386 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17155538 -0.00020146 0.00018572 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24131751 -0.00000035 -0.00000475 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22155030 0.00014191 -0.00015406 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.013 0.29131243 0.00024681 -0.00032244 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24768255 -0.00014574 0.00018001 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27513321 0.00038394 -0.00049257 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28270571 0.00027665 -0.00035862 -0.00000010 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28828359 -0.00022596 0.00028217 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10939649 -0.00018055 0.00012257 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.17915862 -0.00036779 0.00035350 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13969316 -0.00033806 0.00028114 -0.00000010 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.20945529 0.00036170 -0.00038297 -0.00000014 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18968808 0.00014364 -0.00015008 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.25945021 0.00047501 -0.00055614 -0.00000026 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21582033 -0.00000434 0.00000685 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.28558247 -0.00033488 0.00041642 -0.00000014 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24327099 0.00039171 -0.00047331 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25084349 0.00016569 -0.00020496 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25642137 -0.00029486 0.00035836 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27975505 -0.00030432 0.00037769 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09536855 0.00018409 -0.00010871 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.16513068 -0.00002119 0.00001749 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12566523 0.00028799 -0.00021833 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.19542736 -0.00027794 0.00027963 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17566014 -0.00012154 0.00012085 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.24542227 -0.00051861 0.00058472 -0.00000030 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20179240 0.00003400 -0.00003577 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.015 0.27155453 -0.00000255 -0.00001020 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22924305 -0.00035399 0.00040852 -0.00000014 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.015 0.29900518 -0.00012615 0.00014786 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23681556 -0.00016018 0.00018977 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24239343 0.00030050 -0.00035214 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26572712 0.00027364 -0.00032740 -0.00000009 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28645837 0.00045113 -0.00057289 -0.00000026 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29200381 0.00038017 -0.00047725 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06422470 0.00019015 -0.00007713 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.13398683 0.00019104 -0.00014625 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09452137 0.00028679 -0.00016806 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.16428350 -0.00011316 0.00009260 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14451629 -0.00010483 0.00008667 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.21427842 -0.00066994 0.00071123 -0.00000048 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17064854 0.00001959 -0.00001955 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.24041067 0.00021637 -0.00024446 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19809920 -0.00035333 0.00036818 -0.00000013 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.26786133 -0.00040949 0.00048699 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20567170 -0.00015450 0.00016785 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.27543383 -0.00053540 0.00062991 -0.00000034 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21124958 0.00022939 -0.00025076 -0.00000006 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.28101171 0.00059189 -0.00071079 -0.00000042 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23458326 0.00025703 -0.00028900 -0.00000007 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25531451 0.00038010 -0.00045841 -0.00000017 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26085995 0.00039623 -0.00046904 -0.00000019 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29938010 0.00015756 -0.00020764 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24995971 0.00077948 -0.00091961 -0.00000072 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28025638 0.00042086 -0.00054743 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23339286 0.00069007 -0.00080425 -0.00000055 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26368953 0.00036656 -0.00047038 -0.00000017 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.17870552 -0.00100620 0.00096734 -0.00000097 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.24846765 -0.00099595 0.00110468 -0.00000110 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.20900219 -0.00023874 0.00022098 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.27876432 -0.00025858 0.00031009 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.25899711 -0.00035614 0.00047873 -0.00000017 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28512937 -0.00052831 0.00070429 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26772829 0.00000902 -0.00005226 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29802496 -0.00009308 0.00007785 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19573934 0.00055681 -0.00059427 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.26550147 0.00072566 -0.00084545 -0.00000061 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22603602 0.00039980 -0.00047616 -0.00000019 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.29579815 -0.00058248 0.00075830 -0.00000044 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27603093 0.00005985 0.00000316 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14105200 -0.00064471 0.00053424 -0.00000034 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.21081413 -0.00075941 0.00078251 -0.00000059 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17134867 0.00015087 -0.00016733 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24111080 0.00031299 -0.00035138 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22134359 -0.00020525 0.00026585 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.29110572 -0.00007970 0.00009136 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24747585 -0.00013964 0.00018063 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27492650 0.00078237 -0.00098974 -0.00000077 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28249900 0.00021280 -0.00027107 -0.00000006 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28807688 0.00024005 -0.00028614 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.12448515 0.00009572 -0.00006324 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.19424728 0.00008802 -0.00008157 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.15478183 0.00014170 -0.00010378 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.22454396 0.00018698 -0.00022501 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.20477674 0.00018354 -0.00020037 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.27453887 0.00008122 -0.00010253 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.23090900 0.00025899 -0.00028774 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.25835965 -0.00006269 0.00008987 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.26593216 -0.00014365 0.00018345 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27151003 -0.00059800 0.00072909 -0.00000044 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.29484372 0.00001341 -0.00002499 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24997558 -0.00079063 0.00096615 -0.00000076 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28027226 0.00066435 -0.00083519 -0.00000055 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17798664 0.00030908 -0.00033675 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.24774877 -0.00041537 0.00042641 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20828331 -0.00000781 0.00002277 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.27804544 0.00016275 -0.00016223 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25827823 0.00032516 -0.00036707 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28441049 -0.00008606 0.00008662 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12329930 0.00110482 -0.00082143 -0.00000091 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.19306143 0.00144069 -0.00144866 -0.00000209 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15359597 0.00068864 -0.00060295 -0.00000042 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.22335810 -0.00083513 0.00091503 -0.00000076 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20359089 -0.00027706 0.00029837 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.27335302 -0.00157056 0.00190804 -0.00000300 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22972314 0.00059053 -0.00067818 -0.00000040 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.29948528 0.00098724 -0.00124787 -0.00000123 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25717380 -0.00142155 0.00172838 -0.00000246 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26474630 -0.00084914 0.00106533 -0.00000090 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27032418 0.00027593 -0.00033928 -0.00000009 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29365786 0.00045571 -0.00055283 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.10673245 -0.00058417 0.00036934 -0.00000022 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.17649458 -0.00000072 0.00001276 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.13702912 0.00000524 0.00001158 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.20679125 0.00001855 -0.00002723 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.18702404 -0.00008803 0.00009938 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.25678617 0.00012778 -0.00016732 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.21315630 -0.00041587 0.00043933 -0.00000018 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.28291843 -0.00002553 0.00004091 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24060695 0.00034768 -0.00038852 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.24817945 0.00031853 -0.00038274 -0.00000012 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25375733 -0.00046374 0.00054789 -0.00000025 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.27709102 0.00009647 -0.00008540 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.29782227 -0.00071486 0.00090180 -0.00000064 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.06907893 -0.00015295 0.00005882 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.13884106 0.00024842 -0.00019596 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.09937560 0.00024866 -0.00014797 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.16913774 -0.00013818 0.00012603 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.14937052 -0.00020240 0.00019065 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.21913265 -0.00025928 0.00028241 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.17550278 -0.00017462 0.00015363 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.24526491 0.00014965 -0.00017663 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.20295343 -0.00021880 0.00026156 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.27271556 -0.00028107 0.00033332 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21052593 0.00008483 -0.00008269 -0.00000001 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.28028806 -0.00037659 0.00045277 -0.00000017 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.21610381 0.00039878 -0.00045774 -0.00000018 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.28586594 0.00020516 -0.00024923 -0.00000005 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.23943750 0.00035276 -0.00038809 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26016875 -0.00072815 0.00087312 -0.00000064 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.26571419 -0.00016089 0.00016219 -0.00000003 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9904 1.9900 1.9890 1.9890 1.9876 1.9873 1 FE1 1s 0.0234 0.4147 0.0046 0.0203 0.0066 0.0914 -0.0148 0.0321 -0.0059 0.0535 2 FE1 1s 0.0411 0.7280 0.0075 0.0343 0.0118 0.1706 -0.0260 0.0579 -0.0105 0.0990 3 FE1 1s 0.0254 0.4877 0.0077 0.0425 0.0115 0.1399 -0.0289 0.0580 -0.0124 0.0959 4 FE1 1s 0.0123 0.0270 -0.0158 0.0382 -0.0267 -0.0268 0.0396 -0.0327 0.0115 0.0793 5 FE1 1s 0.0004 0.0060 0.1276 -0.0973 0.0851 -0.1257 -0.0945 0.0519 -0.0454 -0.1935 6 FE1 1s 0.0069 -0.0085 0.0021 0.0140 0.0260 0.0311 0.0032 -0.0222 -0.0330 0.0599 7 FE1 2px -0.0001 0.0000 -0.0006 0.0014 0.0650 -0.0054 -0.0233 -0.0192 0.0459 -0.0293 8 FE1 2px -0.0004 0.0002 -0.0043 0.0095 0.4265 -0.0352 -0.1540 -0.1267 0.3050 -0.1951 9 FE1 2px -0.0009 -0.0003 -0.0060 0.0071 0.2215 -0.0179 -0.0756 -0.0621 0.1812 -0.1047 10 FE1 2px 0.0106 -0.0005 0.0508 -0.0005 0.0250 -0.0022 0.0010 -0.0032 0.0105 0.0098 11 FE1 2px -0.0109 0.0049 -0.0503 -0.0148 0.1245 -0.0112 -0.0653 -0.0468 -0.1491 0.0055 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0972 -0.0019 -0.0098 -0.0017 0.0058 -0.0031 0.0400 13 FE1 2pz -0.0042 0.0057 0.0007 -0.6416 -0.0130 -0.0648 -0.0110 0.0385 -0.0210 0.2677 14 FE1 2pz -0.0024 -0.0027 0.0010 -0.3408 -0.0060 -0.0116 -0.0074 0.0272 -0.0153 0.1776 15 FE1 2pz -0.0124 0.0322 0.0058 -0.1017 0.0029 -0.1222 -0.0279 0.0067 0.0210 -0.2397 16 FE1 2pz -0.0059 0.0328 -0.0240 -0.0514 -0.0582 -0.0896 0.0299 -0.0119 0.0703 -0.1542 17 FE1 3d0 0.0118 -0.0058 0.0174 -0.0022 0.0033 -0.0479 -0.0244 0.0268 0.0063 -0.0082 18 FE1 3d0 0.0063 0.0014 0.0075 0.0006 0.0039 -0.0153 -0.0092 0.0085 -0.0017 0.0059 19 FE1 3d0 0.0147 -0.0126 -0.0304 0.0344 -0.0550 0.0674 0.0762 -0.0439 0.0424 0.1142 20 FE1 3d1+ -0.0010 0.0005 -0.0015 -0.0015 0.0111 0.0031 -0.0152 -0.0146 -0.0338 -0.0011 21 FE1 3d1+ -0.0013 0.0004 -0.0044 -0.0023 0.0263 0.0001 -0.0199 -0.0164 -0.0432 0.0012 22 FE1 3d1+ -0.0177 -0.0008 -0.0882 -0.0027 0.1475 0.0054 -0.0762 -0.0393 -0.1803 0.0370 23 FE1 3d2+ 0.0019 -0.0002 0.0073 0.0006 -0.0125 -0.0010 0.0103 0.0072 0.0287 0.0000 24 FE1 3d2+ 0.0020 -0.0002 0.0101 0.0007 -0.0226 -0.0005 0.0135 0.0094 0.0353 -0.0032 25 FE1 3d2+ -0.0166 -0.0028 -0.0897 0.0106 -0.0151 0.0147 0.0045 0.0163 0.0079 0.0100 26 FE1 4f0 -0.0001 -0.0001 0.0000 -0.0023 0.0001 -0.0003 0.0000 -0.0002 -0.0009 0.0014 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 0.0014 0.0012 -0.0016 0.0013 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0000 -0.0002 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0003 0.0001 -0.0002 -0.0001 0.0005 30 FE2 1s 0.4154 -0.0272 -0.0768 -0.0162 0.0027 0.0263 -0.0375 0.0589 0.0050 -0.0414 31 FE2 1s 0.7401 -0.0485 -0.1344 -0.0321 0.0051 0.0505 -0.0717 0.1115 0.0109 -0.0841 32 FE2 1s 0.4696 -0.0331 -0.0863 -0.0178 0.0036 0.0378 -0.0631 0.0966 0.0066 -0.0508 33 FE2 1s 0.0323 0.0092 0.0012 0.0118 0.0114 -0.1038 0.0195 -0.0504 -0.0206 -0.0013 34 FE2 1s -0.0104 -0.0078 -0.1263 0.0750 -0.0968 0.1204 0.0995 -0.0536 0.0640 0.1467 35 FE2 1s -0.0023 0.0116 -0.0058 -0.0222 -0.0190 -0.0359 0.0056 0.0023 0.0252 -0.0646 36 FE2 2px 0.0012 -0.0001 0.0099 0.0002 0.0190 -0.0047 0.0644 0.0423 -0.0535 -0.0338 37 FE2 2px 0.0073 -0.0008 0.0637 0.0015 0.1253 -0.0310 0.4267 0.2804 -0.3565 -0.2257 38 FE2 2px -0.0008 0.0000 0.0118 0.0010 0.0635 -0.0159 0.2229 0.1481 -0.1766 -0.1148 39 FE2 2px 0.0013 -0.0002 0.0167 -0.0017 0.0480 -0.0058 0.0100 0.0069 -0.0294 0.0142 40 FE2 2px 0.0468 -0.0043 0.2303 0.0008 -0.0124 -0.0041 0.0239 -0.0036 0.0504 0.0139 41 FE2 2pz -0.0003 0.0006 0.0031 0.0090 -0.0022 -0.0451 -0.0468 0.0643 -0.0048 0.0155 42 FE2 2pz -0.0016 0.0036 0.0205 0.0592 -0.0147 -0.2977 -0.3096 0.4255 -0.0316 0.1032 43 FE2 2pz 0.0023 0.0014 0.0087 0.0347 -0.0071 -0.1533 -0.1488 0.2042 -0.0192 0.0675 44 FE2 2pz -0.0288 0.0174 0.0071 -0.0189 0.0001 -0.1088 -0.0895 0.1024 0.0136 -0.1548 45 FE2 2pz -0.0204 0.0070 -0.0131 -0.0024 -0.0217 -0.0163 -0.0328 0.0597 0.0269 -0.0548 46 FE2 3d0 0.0024 0.0021 0.0014 0.0062 0.0003 -0.0020 0.0021 -0.0037 -0.0008 0.0077 47 FE2 3d0 0.0019 0.0029 -0.0018 0.0027 -0.0016 -0.0091 0.0040 -0.0064 0.0019 -0.0091 48 FE2 3d0 -0.0123 0.0196 0.0494 -0.0480 0.0213 -0.0794 -0.0454 0.0220 -0.0018 -0.1338 49 FE2 3d1+ -0.0256 0.0026 -0.1241 -0.0004 0.0063 -0.0005 0.0144 0.0183 -0.0080 -0.0080 50 FE2 3d1+ -0.0235 0.0025 -0.1146 -0.0007 0.0052 0.0001 0.0076 0.0122 -0.0080 -0.0069 51 FE2 3d1+ -0.0450 0.0033 -0.2186 -0.0018 0.0496 0.0029 -0.0402 -0.0021 -0.0887 -0.0050 52 FE2 3d2+ -0.0171 0.0016 -0.0837 -0.0004 0.0011 0.0003 0.0079 0.0115 -0.0110 -0.0060 53 FE2 3d2+ -0.0157 0.0015 -0.0758 -0.0004 0.0035 0.0004 0.0016 0.0075 -0.0118 -0.0047 54 FE2 3d2+ -0.0076 0.0025 -0.0468 0.0009 -0.0716 -0.0009 0.0462 0.0177 0.0750 -0.0205 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 -0.0001 0.0006 -0.0003 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0003 -0.0003 -0.0002 0.0003 0.0006 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0004 0.0002 0.0009 -0.0003 0.0004 0.0005 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0005 -0.0001 0.0001 0.0000 0.0001 59 H1 1s 0.0045 -0.0001 0.0136 0.0052 0.0223 -0.0422 0.0467 0.0004 0.0486 0.0555 60 H1 1s 0.0171 -0.0004 0.0770 -0.0140 0.0456 -0.0082 -0.0070 -0.0340 -0.0335 0.0103 61 H23 1s -0.0043 0.0014 -0.0166 0.0085 -0.0316 -0.0736 -0.0031 -0.0725 -0.0595 0.0063 62 H23 1s -0.0125 0.0038 -0.0769 -0.0216 -0.0493 -0.0139 0.0401 -0.0151 0.0398 -0.0441 63 O1 1s -0.0001 -0.0180 0.0770 -0.0622 -0.1393 0.2050 -0.2007 -0.0457 -0.1503 -0.1945 64 O1 1s 0.0093 0.0194 -0.0412 0.0700 0.2064 -0.2435 0.2242 0.0432 0.1430 0.2412 65 O1 2px 0.0084 -0.0091 0.0665 -0.0195 -0.0153 0.0102 0.0044 -0.0209 0.0300 0.0281 66 O1 2px -0.0005 -0.0082 0.0291 -0.0114 -0.0391 0.0197 -0.0026 -0.0058 0.0344 0.0158 67 O1 2px -0.0162 0.0012 -0.0782 0.0136 -0.0625 -0.0055 0.0233 0.0320 0.0638 0.0017 68 O1 2pz 0.0222 0.0076 0.1251 0.0107 0.0237 -0.0074 -0.0313 -0.0443 0.0448 0.0180 69 O1 2pz 0.0134 0.0063 0.0764 0.0073 0.0304 -0.0074 -0.0346 -0.0399 0.0199 0.0128 70 O1 2pz 0.0470 -0.0244 0.1128 0.0686 -0.1056 0.1022 0.1175 -0.0375 0.1250 0.1739 71 O1 3d0 -0.0001 0.0001 -0.0008 -0.0008 -0.0004 0.0020 -0.0016 -0.0002 -0.0029 -0.0029 72 O1 3d1+ 0.0011 -0.0006 0.0026 0.0001 -0.0017 0.0001 0.0023 0.0016 0.0010 0.0024 73 O1 3d2+ 0.0007 0.0006 0.0002 0.0026 0.0053 -0.0080 0.0071 0.0014 0.0061 0.0078 74 O23 1s -0.0393 -0.0319 -0.0461 -0.1203 0.1815 0.3462 0.0749 0.2642 0.2011 -0.0686 75 O23 1s 0.0372 0.0373 0.0043 0.1401 -0.2600 -0.4067 -0.0749 -0.2987 -0.1993 0.0668 76 O23 2px 0.0128 0.0070 0.0235 0.0194 0.0334 -0.0097 0.0073 0.0297 0.0092 0.0110 77 O23 2px 0.0076 0.0072 -0.0070 0.0136 0.0071 -0.0155 0.0128 0.0172 0.0150 -0.0036 78 O23 2px -0.0380 0.0016 -0.2094 0.0021 -0.1392 0.0174 0.0692 0.0574 0.1357 -0.0478 79 O23 2py 0.0266 0.0115 0.0532 0.0348 -0.0368 -0.0110 -0.0386 0.0148 0.0270 0.0134 80 O23 2py 0.0214 0.0134 0.0223 0.0186 -0.0459 -0.0294 -0.0252 -0.0040 0.0231 -0.0129 81 O23 2py 0.0041 -0.0017 0.0232 -0.0171 0.0363 0.0134 -0.0174 -0.0101 -0.0268 -0.0113 82 O23 2pz -0.0394 0.0234 -0.0907 0.0209 -0.0266 -0.0137 0.0552 -0.0030 -0.0367 -0.0333 83 O23 2pz -0.0267 0.0175 -0.0465 0.0174 -0.0353 -0.0128 0.0545 0.0060 -0.0089 -0.0306 84 O23 2pz -0.0030 -0.0473 -0.2499 0.1388 0.0531 0.2318 0.0738 -0.1334 -0.1511 0.3963 85 O23 3d2- 0.0008 0.0010 -0.0009 0.0045 -0.0050 -0.0118 -0.0022 -0.0083 -0.0076 0.0019 86 O23 3d1- -0.0005 0.0010 0.0036 -0.0001 -0.0021 -0.0003 0.0027 0.0013 0.0022 -0.0044 87 O23 3d0 0.0005 0.0001 0.0005 -0.0014 0.0008 0.0037 0.0003 0.0026 0.0033 -0.0001 88 O23 3d1+ -0.0006 0.0005 0.0005 0.0002 0.0001 -0.0001 -0.0001 -0.0002 0.0002 -0.0019 89 O23 3d2+ -0.0004 -0.0006 0.0006 -0.0025 0.0048 0.0068 0.0018 0.0051 0.0039 -0.0011 90 N12 1s 0.0007 0.0168 -0.0035 -0.0380 0.0403 -0.0503 -0.0126 -0.0348 -0.0389 -0.0651 91 N12 2px -0.0013 -0.0363 0.0070 0.0890 -0.0976 0.1193 0.0317 0.0817 0.0963 0.1561 92 N12 2px 0.0054 -0.0359 0.0278 0.0906 -0.1863 0.1185 0.0780 0.0949 0.1872 0.1367 93 N12 2py -0.0028 -0.0630 0.0100 0.1548 -0.1755 0.2073 0.0578 0.1439 0.1713 0.2693 94 N12 2py -0.0028 -0.0600 -0.0177 0.1476 -0.1741 0.1996 0.0697 0.1245 0.1687 0.2623 95 N12 2pz -0.0020 -0.0510 0.0084 0.1245 -0.1436 0.1670 0.0467 0.1175 0.1405 0.2168 96 N12 2pz -0.0007 -0.0647 0.0286 0.1600 -0.1521 0.2063 0.0435 0.1412 0.1485 0.2785 97 N3 1s 0.0012 0.0079 0.0019 -0.0145 -0.0499 -0.0231 0.0274 0.0063 0.0580 -0.0459 98 N3 2px 0.0028 0.0197 0.0042 -0.0396 -0.1326 -0.0630 0.0724 0.0172 0.1557 -0.1259 99 N3 2px 0.0000 0.0121 0.0060 -0.0239 -0.1516 -0.0447 0.0718 0.0414 0.1765 -0.1092 100 N3 2pz -0.0051 -0.0371 -0.0078 0.0733 0.2668 0.1179 -0.1449 -0.0374 -0.3130 0.2424 101 N3 2pz -0.0108 -0.0476 -0.0260 0.0946 0.3308 0.1474 -0.1828 -0.0412 -0.3894 0.2999 102 N45 1s 0.0266 -0.0019 0.0642 0.0006 0.0042 0.0073 0.0366 -0.0481 0.0015 0.0319 103 N45 2px -0.0616 0.0050 -0.1597 -0.0020 -0.0108 -0.0195 -0.0864 0.1165 -0.0045 -0.0823 104 N45 2px -0.0847 0.0090 -0.2796 -0.0077 0.0043 -0.0221 -0.1041 0.0975 -0.0449 -0.0921 105 N45 2py -0.1084 0.0089 -0.2861 -0.0036 -0.0196 -0.0335 -0.1514 0.2009 -0.0075 -0.1432 106 N45 2py -0.0934 0.0122 -0.2411 -0.0123 -0.0298 -0.0426 -0.1145 0.1652 0.0112 -0.1431 107 N45 2pz 0.0886 -0.0074 0.2359 0.0029 0.0163 0.0263 0.1219 -0.1613 0.0065 0.1157 108 N45 2pz 0.1013 -0.0063 0.2739 -0.0005 0.0104 0.0370 0.1491 -0.1976 0.0174 0.1284 109 N6 1s -0.0086 0.0012 -0.0762 0.0000 -0.0035 0.0055 0.0125 -0.0198 -0.0091 0.0066 110 N6 2px -0.0471 0.0059 -0.3795 0.0005 -0.0196 0.0282 0.0616 -0.0925 -0.0455 0.0321 111 N6 2px -0.0593 0.0046 -0.4277 0.0062 -0.0305 0.0350 0.0505 -0.0726 -0.0431 0.0298 112 N6 2pz -0.0342 0.0042 -0.2710 0.0003 -0.0146 0.0193 0.0418 -0.0636 -0.0318 0.0212 113 N6 2pz -0.0379 0.0052 -0.2998 -0.0016 -0.0017 0.0242 0.0427 -0.0803 -0.0512 0.0269 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9806 1.9748 1.9725 1.9722 1.9705 1.9679 1.0238 1.0157 1 FE1 1s 0.0336 0.0060 0.0058 -0.0012 -0.0517 -0.0027 -0.0012 -0.0242 0.0016 -0.0007 2 FE1 1s 0.0627 0.0049 0.0105 -0.0021 -0.1057 -0.0047 -0.0027 -0.0469 0.0036 -0.0018 3 FE1 1s 0.0582 0.0349 0.0020 -0.0037 -0.0776 -0.0078 -0.0014 -0.0557 0.0038 -0.0010 4 FE1 1s 0.0647 -0.0313 0.0635 0.0084 0.0947 0.0364 0.0027 0.1728 -0.0147 -0.0052 5 FE1 1s -0.1968 0.0705 -0.0199 -0.0777 -0.1897 -0.1071 0.0158 -0.3670 0.0158 0.0490 6 FE1 1s 0.0167 -0.0443 0.0005 0.0008 0.0003 -0.0064 0.0012 0.0190 -0.0030 0.0066 7 FE1 2px 0.0638 0.0002 -0.0002 0.0010 -0.0005 -0.0084 0.0147 0.0011 -0.0006 0.0004 8 FE1 2px 0.4241 0.0010 -0.0009 0.0071 -0.0037 -0.0580 0.1015 0.0074 -0.0046 0.0033 9 FE1 2px 0.2346 0.0011 -0.0010 0.0029 -0.0020 -0.0195 0.0483 0.0020 0.0021 -0.0045 10 FE1 2px -0.0151 -0.0008 -0.0077 0.0307 0.0054 0.0329 -0.0634 -0.0033 0.0269 0.0109 11 FE1 2px -0.0846 -0.0013 -0.0052 0.0295 -0.0013 -0.0116 -0.0044 0.0034 -0.0194 0.0172 12 FE1 2pz 0.0254 0.0135 0.0003 0.0001 0.0164 0.0002 0.0004 0.0029 0.0004 -0.0002 13 FE1 2pz 0.1696 0.0909 0.0021 0.0008 0.1128 0.0011 0.0031 0.0199 0.0027 -0.0017 14 FE1 2pz 0.1110 0.0529 0.0020 0.0008 0.0608 0.0017 0.0011 0.0213 0.0001 0.0001 15 FE1 2pz -0.1494 0.0499 -0.0221 -0.0049 -0.0469 -0.0272 0.0000 -0.1594 0.0039 0.0012 16 FE1 2pz -0.0500 -0.0039 0.0011 0.0125 0.0225 0.0214 -0.0052 0.0183 0.0018 -0.0175 17 FE1 3d0 -0.0137 -0.0325 0.8034 0.0046 -0.0279 0.0088 0.0119 0.1888 0.0285 -0.0085 18 FE1 3d0 -0.0022 -0.0229 0.3180 0.0018 -0.0103 0.0036 0.0056 0.0819 0.0060 0.0007 19 FE1 3d0 0.1134 -0.1265 0.0506 0.0178 0.0187 0.0388 -0.0067 0.1438 0.0028 -0.0171 20 FE1 3d1+ -0.0077 0.0024 -0.0616 0.0154 0.0009 -0.0283 0.0518 -0.0138 0.5870 -0.2034 21 FE1 3d1+ -0.0163 0.0003 -0.0261 0.0066 0.0000 -0.0254 0.0272 -0.0040 0.1887 -0.0631 22 FE1 3d1+ -0.0799 0.0127 0.0054 0.0021 -0.0029 -0.0163 0.0363 -0.0058 -0.0612 0.0321 23 FE1 3d2+ 0.0051 -0.0007 0.0052 0.0252 0.0011 -0.0027 -0.0501 -0.0023 0.1921 0.5940 24 FE1 3d2+ 0.0110 -0.0008 0.0036 0.0196 0.0002 -0.0046 -0.0297 -0.0007 0.0643 0.1803 25 FE1 3d2+ 0.0306 0.0099 0.0004 0.0144 0.0021 0.0470 -0.0180 -0.0126 0.0014 -0.0429 26 FE1 4f0 0.0001 0.0007 -0.0011 0.0001 0.0006 0.0000 0.0000 0.0013 -0.0002 0.0001 27 FE1 4f1+ -0.0026 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0013 0.0000 -0.0001 -0.0003 28 FE1 4f2+ 0.0004 -0.0001 0.0000 -0.0009 -0.0001 0.0008 0.0021 0.0000 -0.0002 0.0004 29 FE1 4f3+ 0.0002 0.0004 -0.0003 0.0001 0.0009 0.0001 0.0000 0.0014 0.0000 0.0001 30 FE2 1s -0.0199 0.0702 -0.0214 -0.0013 -0.0317 0.0019 -0.0021 0.0574 -0.0006 -0.0008 31 FE2 1s -0.0414 0.1356 -0.0457 -0.0015 -0.0676 0.0048 -0.0046 0.1213 -0.0010 -0.0018 32 FE2 1s -0.0237 0.1281 -0.0249 0.0014 -0.0423 0.0050 -0.0038 0.0968 -0.0026 -0.0009 33 FE2 1s -0.0192 -0.0249 0.0592 -0.0294 0.0628 -0.0431 0.0156 -0.3589 0.0141 0.0074 34 FE2 1s 0.1770 -0.0719 -0.0115 0.0860 0.1433 0.1109 -0.0226 0.4201 -0.0125 -0.0511 35 FE2 1s -0.0247 0.0083 -0.0021 -0.0016 0.0028 0.0075 -0.0001 -0.0224 0.0006 -0.0053 36 FE2 2px 0.0409 0.0016 0.0010 0.0269 0.0002 0.0114 -0.0014 -0.0019 0.0007 0.0008 37 FE2 2px 0.2731 0.0106 0.0069 0.1855 0.0016 0.0789 -0.0096 -0.0131 0.0048 0.0057 38 FE2 2px 0.1391 0.0058 0.0035 0.0802 0.0007 0.0384 -0.0021 -0.0042 -0.0043 -0.0067 39 FE2 2px -0.0324 0.0015 0.0002 -0.1370 -0.0042 -0.0724 0.0426 0.0063 -0.0236 0.0084 40 FE2 2px -0.0064 -0.0097 -0.0032 -0.0711 -0.0002 -0.0679 -0.0157 0.0028 0.0266 0.0352 41 FE2 2pz 0.0112 -0.0597 -0.0141 0.0007 -0.0125 0.0015 -0.0009 0.0129 0.0001 0.0000 42 FE2 2pz 0.0749 -0.4013 -0.0960 0.0053 -0.0866 0.0102 -0.0061 0.0898 0.0007 -0.0004 43 FE2 2pz 0.0459 -0.2267 -0.0414 0.0024 -0.0333 0.0052 -0.0024 0.0463 -0.0012 0.0010 44 FE2 2pz -0.0951 0.2612 0.0296 -0.0050 0.0315 -0.0315 0.0054 -0.1969 0.0063 -0.0043 45 FE2 2pz -0.0126 0.1309 -0.0017 0.0056 0.0236 0.0240 -0.0007 0.0282 -0.0028 -0.0102 46 FE2 3d0 0.0033 -0.0031 0.0278 0.0030 0.0411 0.0057 0.0001 0.0564 0.1900 -0.1183 47 FE2 3d0 -0.0047 -0.0040 0.0110 0.0017 0.0237 0.0029 0.0010 0.0178 0.0510 -0.0320 48 FE2 3d0 -0.1066 0.0828 0.0071 0.0013 -0.0148 -0.0526 -0.0030 -0.0384 0.0071 0.0185 49 FE2 3d1+ 0.0048 0.0028 -0.0001 -0.0785 -0.0003 -0.0131 -0.0031 0.0115 0.5630 0.2919 50 FE2 3d1+ 0.0035 0.0015 0.0013 -0.0334 -0.0005 0.0077 0.0022 0.0056 0.1261 0.0540 51 FE2 3d1+ -0.0172 0.0184 0.0064 0.0178 -0.0027 0.0459 0.0250 -0.0139 -0.0624 -0.0364 52 FE2 3d2+ 0.0030 0.0026 -0.0017 -0.0195 -0.0022 -0.0847 0.0081 0.0132 -0.2486 0.5622 53 FE2 3d2+ 0.0010 0.0035 0.0002 0.0021 -0.0007 -0.0469 0.0050 0.0075 -0.0679 0.1224 54 FE2 3d2+ 0.0472 -0.0209 0.0002 -0.0214 0.0023 -0.0176 0.0018 0.0195 0.0068 -0.0498 55 FE2 4f0 0.0002 -0.0011 0.0007 0.0004 0.0003 0.0004 0.0000 0.0024 -0.0003 0.0000 56 FE2 4f1+ -0.0004 -0.0007 -0.0001 -0.0012 0.0000 -0.0001 -0.0016 0.0001 -0.0006 -0.0004 57 FE2 4f2+ -0.0005 -0.0003 0.0000 -0.0009 0.0001 -0.0028 -0.0007 0.0003 0.0002 -0.0010 58 FE2 4f3+ 0.0000 0.0008 0.0002 -0.0001 -0.0001 -0.0002 0.0001 -0.0020 0.0000 0.0000 59 H1 1s -0.0386 0.0197 0.0008 0.1048 -0.1295 0.0431 0.1504 0.0278 0.0012 0.0213 60 H1 1s -0.0487 -0.0284 -0.0021 0.0220 -0.0545 -0.0029 0.0601 0.0228 -0.0028 0.0431 61 H23 1s 0.0682 0.0419 0.0062 -0.0957 -0.2467 -0.0305 -0.1629 0.0775 0.0066 -0.0263 62 H23 1s 0.0285 -0.0505 0.0022 -0.0179 -0.1041 0.0088 -0.0671 0.0388 0.0054 -0.0447 63 O1 1s 0.1109 -0.0880 0.0098 -0.0021 0.0000 0.0249 0.0464 0.0036 -0.0014 0.0503 64 O1 1s -0.1587 0.1020 -0.0350 -0.0046 0.0107 -0.0791 -0.0979 -0.0052 0.0098 -0.0762 65 O1 2px -0.0313 0.0025 -0.0128 0.2157 -0.2706 0.0910 0.3190 0.0585 0.0077 0.0581 66 O1 2px 0.0005 0.0147 0.0077 0.1901 -0.2147 0.0874 0.2676 0.0518 0.0027 0.0615 67 O1 2px 0.0446 0.0281 0.0273 0.0611 -0.0166 0.0397 0.0523 -0.0040 -0.0049 -0.0034 68 O1 2pz -0.0307 0.0171 -0.0455 0.2574 0.1060 0.2775 -0.2717 0.2504 0.0276 0.0301 69 O1 2pz -0.0315 0.0162 -0.0336 0.2122 0.0885 0.2353 -0.2199 0.1971 0.0255 0.0176 70 O1 2pz 0.1700 -0.1367 0.0032 0.0059 0.0657 0.0387 -0.0587 0.1919 0.0393 -0.0121 71 O1 3d0 0.0020 -0.0012 -0.0013 -0.0069 0.0053 -0.0051 -0.0064 -0.0033 0.0001 -0.0006 72 O1 3d1+ 0.0019 -0.0015 0.0010 -0.0024 0.0013 -0.0016 -0.0021 -0.0012 0.0024 -0.0006 73 O1 3d2+ -0.0051 0.0032 0.0014 0.0071 -0.0078 0.0014 0.0095 0.0016 -0.0001 0.0022 74 O23 1s -0.2400 -0.1855 0.0072 -0.0009 0.0034 -0.0230 -0.0466 0.0120 0.0049 -0.0522 75 O23 1s 0.3117 0.2125 -0.0469 0.0094 0.0168 0.0726 0.0954 -0.0257 -0.0175 0.0816 76 O23 2px -0.0252 -0.0017 0.0064 -0.3011 0.2534 0.5914 0.3339 -0.1066 -0.0158 0.0980 77 O23 2px -0.0049 -0.0121 -0.0081 -0.2364 0.2014 0.5017 0.2832 -0.0892 -0.0141 0.0911 78 O23 2px 0.0986 -0.0208 -0.0119 -0.0031 0.0140 0.1757 0.0636 -0.0238 -0.0041 -0.0637 79 O23 2py -0.0274 -0.0059 0.0157 0.4023 0.4491 -0.2676 0.2084 -0.1255 0.0020 0.0212 80 O23 2py -0.0198 -0.0219 -0.0093 0.3363 0.3554 -0.2147 0.1725 -0.1146 -0.0088 0.0300 81 O23 2py -0.0453 -0.0266 -0.0355 0.0643 0.0246 -0.0478 0.0271 -0.0078 -0.0131 0.0371 82 O23 2pz 0.0142 0.0302 -0.1084 -0.2049 0.1793 -0.1906 0.2566 0.6503 -0.0486 -0.0148 83 O23 2pz 0.0167 0.0283 -0.0792 -0.1746 0.1523 -0.1617 0.2103 0.5227 -0.0410 -0.0052 84 O23 2pz 0.2315 -0.2315 0.0068 0.0784 0.1285 0.0893 0.0410 0.3787 -0.0547 -0.0267 85 O23 3d2- 0.0086 0.0060 0.0028 -0.0053 -0.0123 -0.0027 -0.0099 0.0041 0.0002 -0.0031 86 O23 3d1- -0.0021 0.0021 -0.0020 -0.0032 -0.0021 0.0008 -0.0016 0.0022 0.0031 -0.0001 87 O23 3d0 -0.0034 -0.0025 -0.0021 0.0063 0.0099 0.0038 0.0066 -0.0088 -0.0008 0.0009 88 O23 3d1+ -0.0014 0.0017 -0.0013 0.0013 -0.0009 -0.0037 -0.0018 0.0022 -0.0002 -0.0012 89 O23 3d2+ -0.0046 -0.0035 -0.0015 0.0028 0.0076 -0.0014 0.0028 -0.0022 -0.0013 -0.0002 90 N12 1s -0.0702 -0.0250 -0.0038 0.0018 -0.0078 -0.0073 0.0035 -0.0114 -0.0039 0.0042 91 N12 2px 0.1715 0.0578 0.0034 -0.0005 0.0204 0.0193 -0.0120 0.0266 0.0177 -0.0117 92 N12 2px 0.2242 0.0356 0.0155 -0.0082 0.0248 0.0193 -0.0002 0.0467 0.0347 -0.0376 93 N12 2py 0.3019 0.1003 0.0076 -0.0077 0.0351 0.0310 -0.0127 0.0478 0.0166 -0.0289 94 N12 2py 0.2990 0.0679 0.0259 0.0048 0.0414 0.0455 -0.0216 0.0663 0.0322 -0.0508 95 N12 2pz 0.2445 0.0798 0.0251 -0.0039 0.0249 0.0226 -0.0112 0.0402 0.0188 -0.0203 96 N12 2pz 0.2878 0.1138 -0.0027 -0.0062 0.0492 0.0286 -0.0150 0.0567 0.0344 -0.0362 97 N3 1s 0.0078 -0.0132 -0.0014 -0.0027 -0.0036 0.0073 -0.0037 -0.0071 0.0049 -0.0057 98 N3 2px 0.0204 -0.0354 0.0061 -0.0072 -0.0105 0.0203 -0.0093 -0.0166 0.0088 -0.0155 99 N3 2px 0.0479 -0.0088 -0.0059 -0.0089 -0.0128 0.0204 -0.0093 -0.0313 0.0280 -0.0372 100 N3 2pz -0.0493 0.0663 0.0061 0.0136 0.0195 -0.0384 0.0191 0.0379 -0.0312 0.0405 101 N3 2pz -0.0583 0.0918 -0.0037 0.0184 0.0312 -0.0516 0.0264 0.0477 -0.0572 0.0692 102 N45 1s 0.0083 -0.0846 -0.0033 -0.0156 0.0030 -0.0150 -0.0016 0.0149 0.0059 0.0098 103 N45 2px -0.0208 0.2097 0.0098 0.0375 -0.0059 0.0309 0.0063 -0.0379 -0.0209 -0.0264 104 N45 2px -0.0266 0.1900 0.0150 0.0925 -0.0062 0.0834 0.0032 -0.0482 -0.0398 -0.0462 105 N45 2py -0.0349 0.3626 0.0172 0.0748 -0.0102 0.0693 0.0045 -0.0678 -0.0278 -0.0515 106 N45 2py -0.0347 0.2857 0.0172 0.0568 -0.0085 0.0341 0.0082 -0.0574 -0.0269 -0.0572 107 N45 2pz 0.0275 -0.2913 -0.0138 -0.0644 0.0074 -0.0533 -0.0032 0.0474 0.0244 0.0422 108 N45 2pz 0.0327 -0.3569 -0.0184 -0.0452 0.0142 -0.0807 -0.0192 0.1381 0.0415 0.0601 109 N6 1s 0.0132 -0.0394 0.0006 0.0191 0.0017 0.0183 0.0010 0.0074 -0.0073 -0.0093 110 N6 2px 0.0702 -0.1947 0.0020 0.1000 0.0073 0.0934 0.0033 0.0385 -0.0387 -0.0550 111 N6 2px 0.0835 -0.1622 0.0018 0.1171 0.0076 0.1094 0.0056 0.0420 -0.0541 -0.0810 112 N6 2pz 0.0495 -0.1343 0.0017 0.0748 0.0047 0.0647 0.0007 0.0227 -0.0300 -0.0384 113 N6 2pz 0.0452 -0.1571 0.0013 0.0795 0.0062 0.0742 0.0071 0.0557 -0.0420 -0.0511 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0021 0.9884 0.9805 0.0254 0.0216 0.0212 0.0192 0.0180 0.0172 0.0128 1 FE1 1s -0.0020 0.0001 -0.0007 0.0162 0.1119 -0.0235 0.0014 -0.0021 0.0441 0.0571 2 FE1 1s -0.0032 0.0008 -0.0024 0.0430 0.2975 -0.0632 0.0027 -0.0042 0.1076 0.1785 3 FE1 1s -0.0106 -0.0020 0.0022 0.0204 0.0931 -0.0175 0.0055 -0.0064 0.0774 -0.0379 4 FE1 1s 0.0362 0.0057 -0.0137 -0.1405 -0.6601 0.1671 -0.0240 0.0176 -0.4289 -0.2495 5 FE1 1s 0.0277 0.0078 0.0387 0.9750 0.9730 -0.2755 0.0032 0.0628 0.5174 -0.2708 6 FE1 1s 0.0067 -0.0033 0.0037 0.0076 0.0304 -0.0130 -0.0027 0.0092 0.0075 -0.0103 7 FE1 2px 0.0002 -0.0011 0.0012 -0.0004 -0.0016 -0.0083 -0.0077 0.0171 0.0023 -0.0012 8 FE1 2px 0.0017 -0.0079 0.0091 -0.0032 -0.0125 -0.0671 -0.0638 0.1408 0.0191 -0.0104 9 FE1 2px 0.0009 0.0015 -0.0017 0.0024 0.0031 0.0225 0.0029 -0.0327 -0.0075 0.0057 10 FE1 2px -0.0042 0.0384 -0.0036 -0.0097 0.0010 0.0164 0.1886 -0.3721 -0.0434 0.0223 11 FE1 2px -0.0033 -0.0321 0.0154 -0.0121 -0.0115 -0.0582 -0.0123 0.0105 0.0078 -0.0055 12 FE1 2pz -0.0003 0.0002 -0.0002 0.0051 -0.0127 0.0020 0.0002 0.0004 -0.0057 -0.0081 13 FE1 2pz -0.0019 0.0012 -0.0015 0.0403 -0.1047 0.0170 0.0015 0.0032 -0.0477 -0.0699 14 FE1 2pz 0.0016 0.0008 -0.0006 -0.0171 -0.0034 0.0021 -0.0013 -0.0002 0.0024 0.0364 15 FE1 2pz -0.0429 -0.0107 0.0198 0.0937 0.2081 -0.0696 0.0143 -0.0116 0.1932 0.0224 16 FE1 2pz -0.0194 0.0032 -0.0080 -0.1624 -0.1660 0.0451 0.0035 -0.0172 -0.1000 0.0983 17 FE1 3d0 0.0648 0.0297 -0.0587 -0.1584 0.0463 0.0184 0.0300 -0.0441 0.4156 -0.4060 18 FE1 3d0 0.0342 0.0100 -0.0210 0.1232 -0.0444 -0.0166 -0.0412 0.0570 -0.5601 0.6468 19 FE1 3d0 0.0130 0.0136 -0.0237 -0.1749 -0.1218 0.0508 -0.0058 -0.0141 -0.2293 0.1572 20 FE1 3d1+ -0.0005 0.2052 -0.5887 0.0073 0.0038 0.0617 -0.0482 -0.0184 -0.0287 0.0318 21 FE1 3d1+ 0.0006 0.0585 -0.1862 -0.0100 0.0009 -0.0258 0.0692 0.0050 0.0380 -0.0533 22 FE1 3d1+ 0.0016 -0.0881 0.0286 0.0249 0.0045 0.0070 -0.1079 0.1827 0.0204 -0.0106 23 FE1 3d2+ -0.0005 -0.5953 -0.1935 0.0030 0.0139 0.0811 -0.0177 0.0295 0.0041 -0.0045 24 FE1 3d2+ -0.0002 -0.1734 -0.0598 -0.0032 -0.0106 -0.0603 -0.0084 -0.0082 -0.0049 0.0105 25 FE1 3d2+ -0.0013 -0.0011 -0.0376 0.0172 0.0047 0.0297 0.0370 -0.0565 0.0066 -0.0297 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0072 0.0072 -0.0008 -0.0005 0.0002 0.0024 0.0062 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 0.0003 0.0025 -0.0023 0.0060 0.0006 -0.0003 28 FE1 4f2+ 0.0000 -0.0003 0.0001 0.0001 0.0008 0.0049 -0.0002 -0.0015 -0.0003 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0018 -0.0001 0.0002 -0.0001 0.0001 -0.0009 -0.0019 30 FE2 1s 0.0019 -0.0009 -0.0007 -0.1397 0.0145 0.0064 -0.0024 -0.0006 0.0033 0.0723 31 FE2 1s 0.0035 -0.0019 -0.0011 -0.3766 0.0376 0.0186 -0.0064 -0.0023 0.0138 0.2024 32 FE2 1s 0.0073 -0.0006 -0.0031 -0.1221 0.0131 0.0018 -0.0033 0.0034 -0.0233 0.0599 33 FE2 1s -0.0498 -0.0036 0.0233 1.2996 -0.0257 -0.0832 0.0293 -0.0080 0.1611 -0.8251 34 FE2 1s -0.0272 -0.0040 -0.0428 -1.2681 -0.8911 0.2635 -0.0032 -0.0633 -0.4986 0.5495 35 FE2 1s -0.0053 0.0009 -0.0028 0.0006 -0.0230 0.0167 0.0014 -0.0098 0.0033 -0.0076 36 FE2 2px 0.0001 0.0014 0.0013 -0.0008 -0.0032 -0.0169 0.0058 -0.0207 -0.0018 -0.0002 37 FE2 2px 0.0008 0.0099 0.0098 -0.0063 -0.0254 -0.1362 0.0470 -0.1692 -0.0147 -0.0017 38 FE2 2px -0.0005 -0.0042 -0.0037 0.0006 0.0065 0.0390 -0.0179 0.0455 0.0037 0.0013 39 FE2 2px 0.0030 -0.0430 -0.0067 0.0294 0.0687 0.3284 -0.1151 0.5158 0.0465 0.0045 40 FE2 2px -0.0026 0.0459 0.0232 -0.0030 -0.0073 -0.0414 0.0206 -0.0027 -0.0037 0.0044 41 FE2 2pz -0.0005 -0.0001 0.0002 -0.0101 0.0115 -0.0012 0.0006 -0.0015 0.0148 -0.0131 42 FE2 2pz -0.0038 -0.0007 0.0014 -0.0823 0.0923 -0.0092 0.0046 -0.0124 0.1201 -0.1075 43 FE2 2pz 0.0057 0.0006 -0.0012 -0.0131 -0.0239 0.0043 -0.0038 0.0066 -0.0623 0.0848 44 FE2 2pz -0.0485 -0.0099 0.0158 0.3802 -0.1729 -0.0224 0.0101 0.0134 -0.0771 -0.0319 45 FE2 2pz -0.0091 -0.0026 -0.0072 -0.1728 -0.1759 0.0719 -0.0007 -0.0250 -0.0590 0.0424 46 FE2 3d0 -0.8434 -0.1162 0.1860 0.0309 0.1008 -0.0139 0.0066 -0.0081 0.1287 -0.0371 47 FE2 3d0 -0.2115 -0.0310 0.0487 -0.0119 -0.0706 0.0107 -0.0035 0.0034 -0.0854 -0.0169 48 FE2 3d0 -0.0049 0.0071 0.0261 0.0960 -0.0497 -0.0901 0.0029 0.0345 -0.0609 0.0063 49 FE2 3d1+ 0.1730 0.2867 0.5584 -0.0065 -0.0146 -0.0749 0.0193 -0.0001 0.0027 -0.0007 50 FE2 3d1+ 0.0381 0.0475 0.1197 0.0058 0.0138 0.0637 -0.0265 0.0064 -0.0009 0.0001 51 FE2 3d1+ -0.0059 -0.0871 -0.0336 0.0385 0.0453 0.1740 -0.0521 0.1642 0.0223 -0.0120 52 FE2 3d2+ -0.2692 0.5601 -0.2426 0.0059 0.0153 0.0702 0.0182 -0.1088 -0.0137 0.0022 53 FE2 3d2+ -0.0594 0.1143 -0.0609 -0.0049 -0.0147 -0.0685 -0.0175 0.1061 0.0137 -0.0029 54 FE2 3d2+ 0.0093 -0.0119 -0.0265 -0.0255 -0.0123 0.0028 -0.0183 0.1693 0.0068 0.0115 55 FE2 4f0 0.0009 0.0001 -0.0004 -0.0004 -0.0048 0.0011 -0.0006 0.0009 -0.0072 0.0072 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 0.0000 0.0009 0.0016 -0.0046 -0.0011 0.0011 57 FE2 4f2+ 0.0004 -0.0009 0.0001 -0.0004 -0.0009 -0.0047 0.0003 0.0025 0.0005 -0.0002 58 FE2 4f3+ -0.0003 0.0000 0.0001 0.0014 0.0025 -0.0004 0.0000 0.0001 0.0010 -0.0021 59 H1 1s -0.0068 0.0015 0.0260 -0.0049 0.0613 -0.0443 -0.3247 -0.1017 -0.2076 -0.1242 60 H1 1s -0.0028 0.0019 0.0361 -0.1019 0.1303 -0.1011 -0.3944 -0.1279 -0.1466 -0.0700 61 H23 1s -0.0188 -0.0055 -0.0213 -0.0208 0.1477 -0.0072 0.2829 0.1521 -0.4503 -0.2488 62 H23 1s -0.0018 -0.0024 -0.0349 -0.1864 0.3334 0.0206 0.3563 0.1645 -0.3291 -0.1379 63 O1 1s -0.0039 0.0002 0.0371 0.1288 -0.0992 0.1195 -0.2124 -0.0514 -0.2119 -0.3201 64 O1 1s 0.0107 0.0108 -0.0487 -0.0582 -0.0111 -0.0669 0.1622 0.0016 0.0936 -0.0687 65 O1 2px -0.0140 0.0084 0.0568 0.2267 -0.3435 0.2808 0.6205 0.2099 0.1689 0.1604 66 O1 2px -0.0161 0.0024 0.0605 0.0236 0.0217 -0.0566 -0.1259 -0.0239 -0.0730 -0.0551 67 O1 2px -0.0003 -0.0052 0.0028 0.0780 -0.0304 -0.0158 -0.0131 -0.0100 -0.0627 -0.0179 68 O1 2pz 0.0295 0.1187 -0.0040 0.3627 0.2695 0.0389 -0.2505 0.6258 0.1209 0.0450 69 O1 2pz 0.0240 0.1058 -0.0092 -0.0883 -0.1195 0.0061 0.1470 -0.3380 -0.0695 -0.0394 70 O1 2pz 0.0126 0.0690 -0.0207 -0.3676 -0.2756 0.0735 0.1007 -0.1439 -0.1816 0.1063 71 O1 3d0 0.0002 -0.0011 -0.0023 -0.0051 0.0110 -0.0040 0.0235 0.0195 0.0435 -0.0234 72 O1 3d1+ 0.0004 0.0034 -0.0008 0.0097 -0.0005 0.0015 0.0051 -0.0056 -0.0078 0.0084 73 O1 3d2+ -0.0005 -0.0001 0.0026 0.0148 -0.0144 -0.0023 -0.0433 -0.0091 -0.0575 -0.0136 74 O23 1s -0.0089 -0.0007 -0.0348 0.2395 -0.2506 -0.0723 0.1933 0.0917 -0.4440 -0.6770 75 O23 1s 0.0172 -0.0095 0.0437 -0.0874 0.0091 0.0748 -0.1367 -0.0294 0.1970 -0.1267 76 O23 2px -0.0164 0.0083 -0.0760 -0.2849 0.2331 -0.9099 0.4298 0.3920 -0.1775 -0.1430 77 O23 2px -0.0099 -0.0005 -0.0695 0.0046 0.0693 0.5525 -0.1729 -0.2080 0.0557 0.0516 78 O23 2px 0.0098 -0.0176 -0.0652 -0.0242 0.0989 0.3008 -0.0737 -0.0823 0.0569 0.0135 79 O23 2py 0.0513 0.0126 0.0982 -0.3534 0.8268 0.6180 0.3981 0.0617 -0.3919 -0.2374 80 O23 2py 0.0521 0.0058 0.0975 -0.0451 -0.1161 -0.3490 -0.0278 0.0766 0.1525 0.0991 81 O23 2py 0.0077 -0.0055 0.0382 -0.1201 0.0295 -0.1601 0.0274 0.0215 0.1050 0.0487 82 O23 2pz 0.0872 -0.1020 -0.0279 0.7184 0.4923 -0.2539 0.2644 -0.6196 0.0434 0.1283 83 O23 2pz 0.0723 -0.0924 -0.0194 -0.1866 -0.2371 0.1014 -0.1543 0.3345 -0.0402 -0.0809 84 O23 2pz 0.0133 -0.0669 -0.0388 -0.6916 -0.5497 0.1918 -0.1119 0.0899 -0.2924 0.1465 85 O23 3d2- -0.0011 0.0000 -0.0008 0.0258 -0.0213 0.0117 0.0365 0.0232 -0.1038 -0.0247 86 O23 3d1- -0.0008 0.0021 -0.0009 -0.0161 0.0053 0.0126 0.0019 -0.0004 0.0127 -0.0180 87 O23 3d0 0.0008 0.0012 0.0022 -0.0075 0.0238 0.0004 -0.0166 -0.0300 0.0831 -0.0435 88 O23 3d1+ -0.0004 0.0026 0.0008 -0.0122 -0.0024 -0.0123 0.0092 -0.0143 0.0050 -0.0073 89 O23 3d2+ 0.0011 0.0006 0.0029 -0.0135 0.0157 0.0179 -0.0073 -0.0059 0.0580 0.0191 90 N12 1s -0.0023 -0.0073 0.0055 0.0124 0.0315 -0.0175 -0.0011 0.0128 0.0177 0.0235 91 N12 2px 0.0049 0.0193 -0.0215 -0.0289 -0.0731 0.0334 0.0151 -0.0429 -0.0325 -0.0613 92 N12 2px 0.0045 0.0601 -0.0304 -0.0494 -0.0704 0.0273 0.0062 -0.0203 -0.0507 0.0086 93 N12 2py 0.0087 0.0394 -0.0245 -0.0492 -0.1255 0.0683 0.0069 -0.0440 -0.0567 -0.1024 94 N12 2py 0.0073 0.0483 -0.0526 -0.0633 -0.1121 0.0529 0.0433 -0.0538 -0.0806 0.0010 95 N12 2pz 0.0085 0.0290 -0.0252 -0.0271 -0.0967 0.0420 0.0046 -0.0301 -0.0889 -0.0290 96 N12 2pz 0.0120 0.0552 -0.0354 -0.0609 -0.1288 0.0591 0.0415 -0.0649 -0.0257 -0.0633 97 N3 1s -0.0019 0.0078 -0.0052 0.0070 0.0187 0.0075 0.0024 -0.0150 0.0039 0.0182 98 N3 2px -0.0040 0.0207 -0.0103 0.0183 0.0430 0.0180 0.0033 -0.0339 -0.0087 0.0611 99 N3 2px -0.0033 0.0433 -0.0303 0.0354 0.0519 0.0065 0.0311 -0.0377 0.0298 -0.0088 100 N3 2pz 0.0095 -0.0499 0.0333 -0.0304 -0.0921 -0.0327 -0.0202 0.0749 -0.0278 -0.0753 101 N3 2pz 0.0112 -0.0896 0.0536 -0.0388 -0.0968 -0.0324 -0.0575 0.0957 0.0056 -0.0445 102 N45 1s 0.0035 0.0114 0.0064 -0.0512 -0.0164 -0.0122 0.0053 -0.0121 -0.0186 0.0623 103 N45 2px -0.0080 -0.0315 -0.0206 0.1155 0.0293 0.0242 -0.0166 0.0522 0.0368 -0.1232 104 N45 2px -0.0076 -0.0667 -0.0269 0.1029 0.0306 0.0282 0.0029 -0.0428 0.0123 -0.0433 105 N45 2py -0.0106 -0.0559 -0.0302 0.2012 0.0526 0.0457 -0.0145 0.0383 0.0585 -0.2146 106 N45 2py -0.0099 -0.0546 -0.0341 0.1440 0.0269 -0.0042 -0.0130 0.0985 0.0295 -0.0663 107 N45 2pz 0.0166 0.0456 0.0252 -0.1486 -0.0336 -0.0266 0.0120 -0.0390 -0.0407 0.1737 108 N45 2pz 0.0086 0.0722 0.0427 -0.2733 -0.1242 -0.1044 0.0190 -0.0354 -0.1075 0.1328 109 N6 1s 0.0014 -0.0110 -0.0079 -0.0238 -0.0030 0.0204 -0.0083 0.0158 -0.0071 0.0308 110 N6 2px 0.0056 -0.0613 -0.0418 -0.1079 -0.0083 0.0868 -0.0329 0.0700 -0.0250 0.1218 111 N6 2px 0.0079 -0.0852 -0.0608 -0.0934 -0.0106 0.0650 -0.0152 0.0569 -0.0116 0.0440 112 N6 2pz 0.0066 -0.0417 -0.0315 -0.0690 -0.0043 0.0490 -0.0195 0.0465 -0.0135 0.0865 113 N6 2pz 0.0036 -0.0635 -0.0363 -0.1079 -0.0278 0.0759 -0.0219 0.0604 -0.0396 0.0594 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0059 0.0056 0.0056 0.0048 0.0041 1 FE1 1s -0.0395 0.0558 -0.0895 0.0012 -0.0004 -0.0053 -0.1312 0.0672 -0.0010 0.0705 2 FE1 1s -0.1255 0.1768 -0.2771 0.0029 0.0000 -0.0189 -0.4499 0.2322 -0.0079 0.2802 3 FE1 1s 0.0194 -0.0227 0.0129 0.0021 -0.0049 0.0082 0.1322 -0.0754 0.0200 -0.2138 4 FE1 1s 0.3981 -0.6283 0.7760 0.0295 0.0044 0.0273 1.3726 -0.6894 -0.0733 -0.2833 5 FE1 1s 0.0935 -0.1133 -1.4948 -0.1024 0.4488 -0.0597 1.7979 -0.6087 -0.2073 1.3556 6 FE1 1s 0.0478 -0.0664 -0.0758 -0.0017 0.0228 -0.0090 0.1936 -0.0805 -0.0198 0.1029 7 FE1 2px -0.0292 -0.0190 0.0001 -0.0064 0.0342 0.0297 -0.0032 0.0014 -0.0470 -0.0077 8 FE1 2px -0.2580 -0.1682 0.0016 -0.0579 0.3202 0.2781 -0.0287 0.0168 -0.4544 -0.0788 9 FE1 2px 0.1511 0.0958 0.0030 0.0474 -0.2462 -0.2317 0.0281 -0.0077 0.4315 0.0804 10 FE1 2px 0.3086 0.1953 -0.0278 -0.0414 -0.6527 -0.3547 0.0655 0.0551 0.5851 0.1533 11 FE1 2px 0.0469 0.0237 -0.0143 -0.0983 0.0564 -0.1735 0.0499 0.1075 0.1324 -0.0592 12 FE1 2pz -0.0213 0.0314 -0.0471 0.0007 0.0043 -0.0036 0.0336 -0.0127 -0.0038 0.0365 13 FE1 2pz -0.1873 0.2772 -0.4208 0.0061 0.0403 -0.0342 0.3176 -0.1190 -0.0377 0.3776 14 FE1 2pz 0.1291 -0.1938 0.3133 -0.0061 -0.0323 0.0280 -0.2825 0.1084 0.0266 -0.3285 15 FE1 2pz 0.1250 -0.1262 0.4889 -0.0003 -0.1389 0.0544 -1.1049 0.4623 0.1613 -0.7715 16 FE1 2pz -0.1225 0.1857 0.3365 0.0030 -0.0903 0.0125 -0.5175 0.1937 0.0609 -0.3745 17 FE1 3d0 -0.0835 0.1562 0.0079 -0.0251 0.0059 -0.0171 -0.0397 0.0205 0.0278 -0.2246 18 FE1 3d0 0.1694 -0.3093 0.0184 0.0391 -0.0025 0.0250 0.1257 -0.0609 -0.0889 0.6821 19 FE1 3d0 -0.0403 0.0235 -0.0604 0.0687 -0.1129 0.0201 0.2093 -0.1732 0.0153 0.1554 20 FE1 3d1+ 0.1005 0.0215 -0.0053 -0.3543 0.2817 -0.2907 -0.0150 0.0130 -0.1401 -0.0272 21 FE1 3d1+ -0.1492 -0.0229 0.0119 0.6298 -0.5828 0.6007 -0.0229 -0.1371 0.2534 0.0769 22 FE1 3d1+ -0.0389 -0.0672 0.0545 0.0576 0.3377 0.0278 0.0337 0.0682 -0.1159 -0.0693 23 FE1 3d2+ -0.1496 -0.0928 -0.0174 -0.1879 -0.3068 -0.0826 -0.1258 -0.3111 -0.0791 -0.0132 24 FE1 3d2+ 0.2006 0.1180 0.0240 0.2570 0.5877 0.0770 0.2637 0.6511 0.1527 0.0076 25 FE1 3d2+ 0.0576 0.0273 0.0269 0.1188 0.0391 -0.0108 0.0600 0.0874 0.0549 -0.0525 26 FE1 4f0 0.0145 -0.0234 0.0336 -0.0021 -0.0013 -0.0004 -0.0102 0.0036 -0.0124 0.0886 27 FE1 4f1+ -0.0010 0.0032 -0.0054 -0.0131 0.0056 0.0211 -0.0013 -0.0086 0.0214 0.0119 28 FE1 4f2+ -0.0038 -0.0038 0.0013 0.0024 -0.0022 0.0030 0.0053 0.0111 -0.0028 -0.0048 29 FE1 4f3+ 0.0023 -0.0034 0.0007 0.0006 -0.0004 -0.0005 -0.0054 0.0031 -0.0017 0.0176 30 FE2 1s -0.0472 0.0680 0.0472 -0.0063 0.0085 0.0028 0.1169 -0.0508 -0.0015 0.0254 31 FE2 1s -0.1569 0.2277 0.1440 -0.0215 0.0287 0.0098 0.4030 -0.1745 -0.0026 0.0821 32 FE2 1s 0.0447 -0.0703 0.0096 0.0069 -0.0071 -0.0045 -0.1180 0.0482 -0.0096 0.0040 33 FE2 1s 0.4767 -0.6715 -0.4953 0.0428 -0.0605 -0.0139 -1.2626 0.5766 0.0459 -0.4723 34 FE2 1s -0.4837 0.7013 1.4346 0.0608 -0.4134 0.0582 -1.7961 0.6501 0.2097 -1.0030 35 FE2 1s -0.0022 -0.0058 0.0855 0.0073 -0.0213 0.0074 -0.1911 0.0768 0.0184 -0.1191 36 FE2 2px -0.0244 -0.0180 -0.0004 -0.0264 -0.0150 -0.0081 0.0187 0.0372 0.0254 0.0029 37 FE2 2px -0.2118 -0.1567 -0.0037 -0.2382 -0.1374 -0.0741 0.1735 0.3463 0.2369 0.0276 38 FE2 2px 0.1302 0.0971 0.0019 0.1793 0.1036 0.0592 -0.1503 -0.2990 -0.2319 -0.0281 39 FE2 2px 0.3087 0.2430 0.0356 0.4296 0.4153 0.1801 -0.2423 -0.4743 -0.3574 -0.0497 40 FE2 2px 0.0906 0.0544 -0.0188 -0.0461 0.0101 0.1964 -0.0556 -0.1080 -0.1477 -0.0123 41 FE2 2pz 0.0228 -0.0354 -0.0281 0.0031 0.0026 -0.0012 0.0300 -0.0144 -0.0043 0.0244 42 FE2 2pz 0.1964 -0.3066 -0.2455 0.0281 0.0236 -0.0114 0.2761 -0.1323 -0.0411 0.2404 43 FE2 2pz -0.1213 0.1887 0.1725 -0.0211 -0.0169 0.0099 -0.2321 0.1127 0.0324 -0.2088 44 FE2 2pz -0.3197 0.5491 0.4503 -0.0491 -0.0988 0.0122 -1.1388 0.5109 0.1429 -0.6595 45 FE2 2pz -0.0372 0.0370 0.3765 0.0219 -0.1023 0.0243 -0.5289 0.2057 0.0593 -0.3209 46 FE2 3d0 -0.0188 0.0439 0.2683 -0.0262 -0.0024 -0.0163 -0.0127 0.0152 -0.0507 0.3293 47 FE2 3d0 0.0111 -0.0375 -0.4224 0.0469 0.0013 0.0271 -0.0222 -0.0105 0.1148 -0.7915 48 FE2 3d0 0.0167 0.0632 -0.1472 -0.0756 -0.0064 0.0110 -0.3984 0.2197 0.0474 -0.1639 49 FE2 3d1+ -0.0960 -0.0510 0.0318 0.2791 0.0301 -0.3604 -0.0335 -0.0636 -0.1251 -0.0047 50 FE2 3d1+ 0.1690 0.0913 -0.0588 -0.5585 -0.0941 0.7868 0.0891 0.1752 0.1750 -0.0025 51 FE2 3d1+ 0.0201 0.0015 0.0317 0.0882 0.2883 0.0395 -0.0349 -0.1016 0.0066 -0.0581 52 FE2 3d2+ -0.1186 -0.0756 0.0056 0.0682 0.2274 -0.0003 -0.0960 -0.1921 0.2805 0.0107 53 FE2 3d2+ 0.1888 0.1157 -0.0143 -0.1740 -0.4169 0.0941 0.2029 0.4057 -0.6044 -0.0326 54 FE2 3d2+ 0.0871 0.0790 -0.0182 0.1202 -0.1347 -0.0642 -0.0341 -0.0250 -0.0784 0.0305 55 FE2 4f0 0.0021 -0.0036 -0.0057 0.0017 0.0002 0.0003 0.0153 -0.0070 -0.0061 0.0421 56 FE2 4f1+ 0.0047 0.0048 0.0006 -0.0121 0.0052 -0.0040 -0.0084 -0.0135 -0.0118 0.0003 57 FE2 4f2+ 0.0076 0.0045 -0.0009 -0.0006 -0.0033 0.0049 -0.0039 -0.0101 -0.0021 0.0013 58 FE2 4f3+ -0.0002 0.0014 0.0057 -0.0004 0.0005 0.0004 0.0005 -0.0013 0.0008 -0.0143 59 H1 1s 0.0503 0.1084 -0.0341 -0.0495 0.0061 0.0258 -0.0606 -0.0895 0.0377 -0.0679 60 H1 1s 0.0459 0.0804 0.0034 -0.0236 0.0262 0.0073 -0.0412 -0.0573 -0.0044 0.0404 61 H23 1s -0.1405 0.0455 -0.0545 0.0579 -0.0178 -0.0309 0.0104 0.1134 -0.0139 -0.2000 62 H23 1s -0.1165 0.0387 0.0198 0.0173 -0.0258 -0.0039 0.0177 0.0661 0.0050 0.1042 63 O1 1s 0.4441 0.5087 0.0877 -0.0490 -0.0266 0.0101 0.0091 0.0158 -0.0341 0.2411 64 O1 1s 0.0897 0.1282 0.0829 0.0330 -0.0697 0.0217 -0.0247 -0.0265 -0.0522 0.2434 65 O1 2px 0.1549 0.1425 -0.0312 -0.1500 0.0706 0.0139 0.0120 0.0034 0.0092 -0.0003 66 O1 2px -0.0728 -0.1531 0.0080 0.0030 0.0052 -0.0037 0.0992 0.1918 -0.0610 -0.0066 67 O1 2px -0.1409 -0.1776 0.0046 0.0333 -0.0370 -0.0080 0.0281 0.0802 -0.0095 -0.0358 68 O1 2pz -0.1045 0.0212 0.1173 -0.0749 -0.1424 0.0147 0.2004 0.0207 0.2335 -0.1502 69 O1 2pz 0.1116 -0.0168 -0.1511 0.0873 0.0465 0.2242 -0.4226 -0.0507 -0.4372 0.2330 70 O1 2pz 0.0422 0.0972 0.0967 0.1597 -0.0815 0.3299 -0.5532 -0.1927 -0.4793 0.0117 71 O1 3d0 0.0657 0.0086 0.0602 0.1101 -0.0392 -0.0265 0.0448 0.1168 -0.0794 0.0542 72 O1 3d1+ 0.0196 0.0127 0.0066 0.0167 -0.0322 0.2368 -0.3316 0.0027 -0.2901 -0.0206 73 O1 3d2+ 0.0394 0.0553 -0.0415 -0.0767 0.0293 0.0322 -0.0321 -0.0416 0.0265 -0.1413 74 O23 1s -0.6978 -0.0567 0.2464 -0.0157 0.0271 -0.0531 -0.0017 -0.0036 -0.0226 0.4120 75 O23 1s -0.1450 0.0063 0.1753 -0.0770 0.0445 -0.0525 -0.0182 0.0393 0.0083 0.4134 76 O23 2px 0.3713 0.1915 0.0075 -0.1246 0.0463 -0.0199 -0.1209 -0.2462 0.1328 0.0327 77 O23 2px -0.4143 -0.1893 0.0135 0.1639 -0.0025 0.0504 0.2337 0.5736 -0.2656 -0.0814 78 O23 2px -0.3885 -0.1529 0.0592 0.2350 -0.0681 0.0002 0.1692 0.3086 -0.1359 0.1183 79 O23 2py 0.0612 -0.0721 0.0265 -0.1034 0.0512 0.0229 0.0378 0.1635 -0.0737 0.0278 80 O23 2py -0.0024 0.1717 -0.0202 -0.0958 0.0111 -0.0380 -0.0497 -0.0920 0.1025 -0.0889 81 O23 2py -0.0928 0.0890 0.0274 -0.1012 0.0637 -0.0127 -0.0053 -0.0726 0.0477 0.1166 82 O23 2pz -0.0180 0.1805 0.2577 0.0381 0.1579 0.0075 0.2373 -0.2305 -0.1779 -0.3534 83 O23 2pz 0.0248 -0.2082 -0.3123 -0.0253 -0.1075 -0.2526 -0.5389 0.4961 0.3734 0.5751 84 O23 2pz -0.1144 -0.0839 0.2530 -0.0012 -0.2171 -0.3252 -0.5747 0.5697 0.5056 -0.0179 85 O23 3d2- -0.0262 0.0347 -0.0662 -0.0045 -0.0210 -0.0362 -0.0687 -0.1168 0.1267 -0.3185 86 O23 3d1- 0.0046 0.0215 -0.0148 0.0738 0.1402 0.3299 0.4122 -0.3341 -0.1467 -0.0515 87 O23 3d0 -0.0071 -0.0855 0.1072 -0.1336 0.0454 0.0136 -0.0710 -0.1090 0.0487 0.1706 88 O23 3d1+ 0.0114 0.0123 -0.0164 -0.1012 -0.2168 -0.1086 0.2600 -0.1718 -0.3647 -0.0928 89 O23 3d2+ 0.1128 0.0407 0.0249 -0.1907 0.0541 -0.0060 -0.1272 -0.3014 0.1957 0.1768 90 N12 1s -0.0690 0.0622 -0.1060 -0.0053 0.0282 0.0222 -0.0192 -0.0062 -0.0155 0.0436 91 N12 2px 0.1329 -0.0932 0.1991 0.0545 -0.0822 -0.0052 0.0484 0.0099 0.0539 -0.0850 92 N12 2px -0.0839 -0.0750 0.0307 0.0146 -0.2180 0.1083 -0.0861 -0.1132 0.0660 0.0182 93 N12 2py 0.1941 -0.1906 0.3417 0.0104 -0.1471 -0.0671 0.0587 -0.0329 0.0532 -0.1522 94 N12 2py 0.0346 -0.0234 0.0821 0.1526 -0.2189 0.1455 -0.1112 -0.1425 0.0645 -0.0327 95 N12 2pz 0.1884 -0.1836 0.2989 0.0396 -0.1111 -0.0293 0.0632 -0.0095 0.0580 -0.0821 96 N12 2pz 0.0285 -0.0624 0.0752 0.0465 -0.2237 0.1019 -0.1436 -0.0921 0.0538 0.0712 97 N3 1s -0.0031 0.0392 -0.0448 0.0082 -0.0253 -0.0352 0.0089 0.0225 0.0002 -0.0187 98 N3 2px 0.0081 0.0535 -0.0757 0.0052 -0.0558 -0.0809 0.0103 0.0412 -0.0106 -0.0283 99 N3 2px -0.0351 0.0076 -0.0457 0.0645 -0.1369 0.1044 -0.0352 -0.1213 0.0474 0.1842 100 N3 2pz 0.0172 -0.1544 0.1885 -0.0650 0.1906 0.1110 -0.0070 -0.0520 -0.0331 0.0534 101 N3 2pz 0.0614 -0.0358 0.0505 -0.0733 0.2961 -0.1758 0.0477 0.2584 -0.1140 -0.2462 102 N45 1s -0.0759 0.0839 0.0612 -0.0458 -0.0183 0.0065 0.0092 0.0306 0.0241 -0.0287 103 N45 2px 0.1401 -0.1403 -0.1063 0.1159 0.0327 -0.0637 -0.0281 -0.0552 -0.0644 0.0527 104 N45 2px -0.0700 -0.1194 -0.0482 0.0226 0.1367 -0.0602 -0.0127 -0.0387 0.0577 -0.0292 105 N45 2py 0.2187 -0.2611 -0.1884 0.1723 0.0924 -0.0455 -0.0614 -0.1245 -0.0426 0.0930 106 N45 2py 0.0784 -0.0654 -0.1226 0.1206 -0.0048 -0.1539 -0.0277 -0.0407 0.0518 -0.0186 107 N45 2pz -0.1954 0.2255 0.1949 -0.1489 -0.0597 0.0588 0.0504 0.0943 0.0551 -0.0262 108 N45 2pz 0.0117 0.0845 -0.0491 -0.1262 -0.1365 0.1003 -0.1177 0.1449 -0.0448 0.0166 109 N6 1s -0.0182 0.0583 0.0323 0.0369 0.0193 -0.0026 -0.0169 -0.0257 -0.0173 -0.0192 110 N6 2px -0.0710 0.1981 0.1168 0.1764 0.1004 -0.0523 -0.0697 -0.1299 -0.0422 -0.0727 111 N6 2px -0.0831 0.0286 0.0872 0.1326 0.0441 -0.1735 -0.0414 -0.0705 0.0846 0.0568 112 N6 2pz -0.0540 0.1527 0.1061 0.1228 0.0616 -0.0491 -0.0462 -0.0924 -0.0509 -0.0271 113 N6 2pz -0.0423 0.0174 0.0112 0.0820 0.1018 -0.1025 -0.0975 -0.0376 0.0626 0.0073 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0055 0.0027 -0.1078 0.0491 0.0404 0.0033 0.0133 -0.0021 -0.0208 -0.1247 2 FE1 1s -0.0249 0.0141 -0.4100 0.1680 0.1380 0.0125 0.0540 -0.0080 -0.0881 -0.4954 3 FE1 1s 0.0291 -0.0230 0.2349 -0.0153 -0.0110 -0.0051 -0.0501 0.0034 0.0881 0.3184 4 FE1 1s -0.0346 0.1041 1.2872 -0.9693 -0.7504 -0.1008 0.3051 0.0505 -0.5801 0.3738 5 FE1 1s -0.3792 0.3283 -0.4079 1.2549 0.5233 0.5274 -1.7564 0.0362 -0.2522 -1.2430 6 FE1 1s -0.0359 0.0379 0.0273 -0.0239 -0.0472 0.0230 -0.0805 0.0086 0.0201 -0.0956 7 FE1 2px -0.0263 -0.0175 0.0011 -0.0085 0.0125 -0.0012 -0.0011 0.0308 0.0031 0.0031 8 FE1 2px -0.2636 -0.1732 0.0108 -0.0842 0.1236 -0.0202 -0.0116 0.3363 0.0333 0.0357 9 FE1 2px 0.2913 0.1984 -0.0114 0.0980 -0.1514 0.0122 0.0138 -0.4106 -0.0424 -0.0420 10 FE1 2px 0.0873 -0.5908 0.1137 0.1076 -0.1689 -0.1416 0.0149 0.4292 0.0283 -0.0068 11 FE1 2px -0.1483 0.1659 -0.0557 -0.0057 0.0766 -0.0008 -0.0177 0.0085 0.0076 0.0112 12 FE1 2pz -0.0070 0.0118 0.0257 0.0293 0.0262 -0.0003 0.0147 -0.0008 -0.0076 0.0350 13 FE1 2pz -0.0728 0.1206 0.2525 0.3086 0.2750 -0.0024 0.1505 -0.0090 -0.0770 0.3685 14 FE1 2pz 0.0646 -0.1207 -0.2941 -0.3626 -0.3275 0.0070 -0.2076 0.0107 0.1145 -0.4649 15 FE1 2pz 0.0901 -0.0394 0.0255 -0.3927 -0.2951 -0.0570 0.4851 0.0246 -0.2459 0.4352 16 FE1 2pz 0.1060 -0.1014 0.0651 0.0044 0.1288 -0.1167 0.4789 -0.0319 0.1031 0.3308 17 FE1 3d0 0.0245 -0.0120 -0.0113 0.0097 0.0100 0.0009 -0.0289 -0.0079 0.0454 0.0122 18 FE1 3d0 -0.0814 0.0475 0.0904 -0.0329 -0.0412 0.0018 0.0372 0.0185 -0.0770 -0.0313 19 FE1 3d0 0.1397 -0.1734 -0.0311 0.1288 0.1712 -0.0664 -0.1507 -0.0004 0.4019 -0.1181 20 FE1 3d1+ -0.0058 -0.0777 0.0082 0.0265 -0.0336 -0.0166 0.0031 -0.0924 -0.0059 -0.0105 21 FE1 3d1+ 0.1150 0.0926 0.0089 -0.1304 0.1037 0.0886 0.0028 0.1970 0.0095 0.0336 22 FE1 3d1+ 0.0481 0.2825 -0.0156 -0.0675 -0.0209 -0.0935 -0.0152 -0.3912 -0.0643 0.0218 23 FE1 3d2+ -0.0580 -0.0067 -0.0072 0.0230 -0.0306 0.0215 0.0085 -0.1739 -0.0123 -0.0164 24 FE1 3d2+ 0.0638 0.0588 -0.0017 -0.0092 0.0555 -0.0776 -0.0247 0.4208 0.0346 0.0343 25 FE1 3d2+ -0.1167 0.0705 0.0006 -0.0787 -0.0736 -0.0163 0.0038 -0.3280 -0.0598 0.0061 26 FE1 4f0 -0.0249 0.0203 0.0364 -0.0727 -0.0684 0.0028 -0.0987 0.0099 0.2821 -0.7556 27 FE1 4f1+ 0.0553 0.0297 -0.0004 -0.0183 0.0487 0.0413 0.0034 0.0487 -0.0109 0.0744 28 FE1 4f2+ -0.0302 -0.0131 -0.0010 0.0164 -0.0109 -0.0335 -0.0045 0.0602 0.0049 0.0048 29 FE1 4f3+ -0.0069 0.0101 0.0290 -0.0055 -0.0022 -0.0017 0.0171 0.0047 -0.0044 -0.1036 30 FE2 1s 0.0002 -0.0094 -0.0865 -0.0202 -0.0086 -0.0122 0.1124 -0.0027 0.0418 0.0281 31 FE2 1s 0.0035 -0.0384 -0.3397 -0.0756 -0.0336 -0.0453 0.4328 -0.0107 0.1451 0.1258 32 FE2 1s -0.0113 0.0308 0.2309 0.0326 0.0195 0.0197 -0.2466 0.0064 0.0001 -0.1434 33 FE2 1s -0.0238 0.1376 1.0162 0.2451 0.0720 0.1501 -0.7803 0.0446 -1.5116 0.1467 34 FE2 1s 0.3958 -0.4226 -0.6577 -0.9676 -0.2563 -0.5457 2.0288 -0.0826 1.0408 1.2177 35 FE2 1s 0.0346 -0.0356 -0.0209 -0.0183 0.0125 -0.0211 0.0319 -0.0060 -0.0517 0.0853 36 FE2 2px -0.0144 -0.0225 0.0034 0.0064 -0.0093 0.0152 0.0006 -0.0118 0.0001 0.0037 37 FE2 2px -0.1391 -0.2193 0.0338 0.0695 -0.0985 0.1507 0.0057 -0.1279 0.0009 0.0394 38 FE2 2px 0.1625 0.2377 -0.0367 -0.0795 0.1136 -0.1890 -0.0072 0.1497 -0.0020 -0.0496 39 FE2 2px -0.2706 0.0319 -0.0255 -0.1759 0.2577 -0.3925 -0.0925 -0.3574 -0.0291 0.0372 40 FE2 2px -0.0157 -0.0282 -0.0010 0.1982 -0.2143 0.1965 0.0484 0.0945 0.0240 0.0127 41 FE2 2pz -0.0027 0.0015 -0.0063 -0.0071 -0.0094 0.0046 -0.0445 0.0013 -0.0178 0.0110 42 FE2 2pz -0.0281 0.0165 -0.0498 -0.0691 -0.0936 0.0479 -0.4702 0.0134 -0.1900 0.1203 43 FE2 2pz 0.0208 -0.0069 0.0948 0.0832 0.1090 -0.0534 0.5359 -0.0149 0.2345 -0.1601 44 FE2 2pz 0.0755 -0.0517 -0.2214 -0.1231 -0.0262 -0.0814 0.5999 -0.0275 0.0955 0.6739 45 FE2 2pz 0.1055 -0.1116 -0.1794 -0.2881 -0.1493 -0.0892 0.1988 -0.0017 -0.0542 0.2648 46 FE2 3d0 -0.0652 0.0713 0.1836 -0.0251 -0.0330 0.0114 -0.1413 -0.0002 0.1953 0.0988 47 FE2 3d0 0.1554 -0.1628 -0.4001 0.0644 0.0897 -0.0308 0.3325 -0.0025 -0.4858 -0.1859 48 FE2 3d0 -0.0695 0.0749 -0.1040 0.0271 -0.1215 0.0925 0.0461 0.0078 0.2076 0.2804 49 FE2 3d1+ 0.0731 -0.0292 0.0025 -0.0317 0.0386 0.0071 -0.0032 -0.0521 0.0023 0.0198 50 FE2 3d1+ -0.2048 0.0647 -0.0101 0.2077 -0.2332 0.0078 0.0213 0.1295 0.0035 -0.0468 51 FE2 3d1+ -0.2645 -0.0013 -0.0087 -0.1303 0.1217 -0.0077 -0.0480 -0.3187 -0.0456 0.0528 52 FE2 3d2+ -0.0899 0.0368 -0.0038 -0.0289 0.0283 -0.0269 0.0027 0.0994 -0.0036 -0.0319 53 FE2 3d2+ 0.1638 -0.0797 0.0065 0.1464 -0.1536 0.0829 0.0011 -0.2294 0.0102 0.0761 54 FE2 3d2+ -0.0082 -0.0460 -0.0056 0.0181 0.0158 -0.0593 0.0356 0.2077 0.0488 -0.0392 55 FE2 4f0 -0.0053 0.0051 0.0176 -0.0062 -0.0060 0.0006 -0.0315 -0.0001 0.0391 0.0119 56 FE2 4f1+ 0.0379 0.0134 0.0005 -0.0159 0.0169 0.0255 0.0064 0.0043 0.0054 0.0056 57 FE2 4f2+ 0.0253 0.0210 -0.0021 -0.0286 0.0282 0.0150 0.0019 0.0314 -0.0056 -0.0169 58 FE2 4f3+ 0.0010 0.0011 0.0166 0.0078 0.0101 -0.0033 0.0364 0.0017 -0.0464 -0.0206 59 H1 1s 0.1966 0.1224 0.0874 -0.0400 0.0205 0.0186 -0.1035 0.0212 0.1032 0.0271 60 H1 1s 0.0945 0.0951 -0.1180 -0.0416 -0.0194 0.0466 0.0253 0.0245 0.0168 -0.0485 61 H23 1s -0.1831 -0.1044 0.1804 0.0231 -0.0387 -0.0025 -0.1934 -0.0328 0.1933 0.0207 62 H23 1s -0.1031 -0.1107 -0.2098 -0.0297 -0.0533 -0.0416 0.0085 -0.0134 0.0361 -0.1646 63 O1 1s -0.1508 -0.3282 -0.1563 -0.3535 0.2174 0.2659 0.1277 -0.0416 -0.1809 -0.2451 64 O1 1s -0.0077 -0.1923 -0.0842 -0.3689 0.2992 0.3536 0.2084 -0.0815 -0.1877 -0.3509 65 O1 2px 0.1495 0.0437 0.0011 -0.0831 0.0646 0.0852 -0.0165 0.0128 0.0478 -0.0491 66 O1 2px -0.4158 -0.2030 -0.0506 0.2411 -0.2074 -0.2033 0.0579 -0.0231 -0.1745 0.1293 67 O1 2px 0.0233 -0.1029 0.3169 0.0383 0.1276 -0.0842 0.0522 -0.0615 -0.0749 0.0318 68 O1 2pz 0.0244 0.0086 -0.0481 -0.0263 0.0272 -0.0098 0.0518 0.0483 -0.0288 0.0391 69 O1 2pz -0.0612 0.0279 0.0652 0.0806 -0.0386 0.0388 -0.1173 -0.1856 0.0240 -0.0659 70 O1 2pz 0.1167 -0.1058 -0.0005 -0.1162 0.0397 -0.1295 0.2879 0.1526 0.2403 0.1014 71 O1 3d0 -0.1579 -0.0421 0.2238 0.2854 -0.1400 -0.5393 0.2817 -0.0885 -0.2768 -0.1916 72 O1 3d1+ -0.0780 0.0984 -0.0452 -0.0079 0.1132 -0.0533 -0.0141 -0.0690 -0.0568 0.1463 73 O1 3d2+ 0.4138 0.3073 0.3096 0.1473 -0.0502 -0.2660 -0.0587 0.0196 0.1527 -0.0277 74 O23 1s 0.0482 0.3664 -0.4513 0.1350 -0.3996 -0.2742 0.1937 0.0941 -0.3142 -0.4240 75 O23 1s -0.0882 0.2395 -0.2841 0.2612 -0.3695 -0.3841 0.3147 0.1464 -0.2965 -0.5885 76 O23 2px -0.0346 0.0226 0.0074 -0.0863 0.0742 0.1174 0.0225 -0.0139 -0.0576 0.0344 77 O23 2px 0.0438 -0.0139 0.0358 0.1900 -0.1687 -0.2256 -0.0693 0.0262 0.1951 -0.1146 78 O23 2px 0.1900 -0.0968 -0.2481 -0.2598 0.0617 -0.0324 -0.0802 -0.1798 0.0234 -0.1311 79 O23 2py 0.1840 0.0435 0.0177 -0.0313 0.0429 0.0295 0.0383 0.0235 -0.0775 0.1161 80 O23 2py -0.5031 -0.2014 0.0634 0.1677 -0.1300 -0.1004 -0.1324 -0.0464 0.3018 -0.3258 81 O23 2py -0.1057 -0.0988 -0.4909 -0.0924 -0.1302 -0.0499 -0.1581 0.0289 0.0956 -0.1031 82 O23 2pz 0.0625 -0.0991 -0.0874 0.0155 -0.0256 -0.0077 0.1149 -0.0536 -0.0551 0.1003 83 O23 2pz -0.0570 0.0975 0.1394 0.0262 0.1047 -0.0008 -0.2548 0.1984 0.0634 -0.1948 84 O23 2pz 0.1142 -0.1184 0.0429 -0.4283 -0.0750 -0.2435 0.5528 -0.1927 0.3379 0.2772 85 O23 3d2- -0.5530 -0.2636 0.5687 0.1567 0.0980 0.0053 -0.0813 0.1072 0.2821 0.0141 86 O23 3d1- -0.0740 0.0639 0.0174 -0.0356 -0.0651 0.0126 0.0031 -0.6303 0.0748 -0.2512 87 O23 3d0 0.0748 0.1697 0.4633 -0.0462 0.3882 0.4665 0.6268 0.1221 -0.4690 -0.2567 88 O23 3d1+ -0.0032 0.0527 -0.0312 -0.1284 0.1783 -0.1497 -0.0139 0.9740 0.0492 -0.1764 89 O23 3d2+ -0.1853 0.0236 -0.3391 0.1707 -0.3113 -0.4936 -0.0365 0.2720 -0.1132 0.1745 90 N12 1s 0.0427 -0.0842 0.0724 -0.1420 -0.1266 -0.0131 0.0267 0.0081 -0.0234 0.0085 91 N12 2px -0.0704 0.1394 -0.1132 0.1994 0.1890 0.0286 -0.0396 0.0192 0.0347 0.0111 92 N12 2px 0.2063 -0.2933 0.2603 -0.4426 -0.3622 -0.0136 0.1363 0.1834 -0.0589 0.1052 93 N12 2py -0.1258 0.2278 -0.1936 0.3464 0.3135 0.0521 -0.0640 -0.0479 0.0528 0.0093 94 N12 2py 0.2564 -0.3925 0.4398 -0.7880 -0.6915 -0.1713 0.2201 -0.0521 -0.1598 0.1739 95 N12 2pz -0.1063 0.2058 -0.1527 0.2942 0.2750 0.0414 -0.0465 -0.0110 0.0350 0.0112 96 N12 2pz 0.1531 -0.3168 0.3327 -0.7537 -0.6620 -0.0543 0.2627 0.1684 -0.2596 0.1666 97 N3 1s -0.0750 0.1273 -0.0020 -0.0600 -0.0390 0.0039 0.0064 -0.0009 -0.0089 0.0029 98 N3 2px -0.1571 0.2349 -0.0004 -0.1010 -0.0657 0.0152 0.0161 -0.0083 -0.0201 0.0024 99 N3 2px 0.2046 -0.3645 -0.0383 0.2332 0.1310 -0.0245 -0.0618 -0.0304 0.0160 -0.0732 100 N3 2pz 0.2747 -0.4528 0.0106 0.2005 0.1189 -0.0351 -0.0223 0.0037 0.0225 0.0125 101 N3 2pz -0.4823 0.7965 0.0066 -0.4937 -0.3399 0.0381 0.1224 -0.1330 -0.1708 0.1013 102 N45 1s -0.0051 -0.0062 0.0230 -0.0604 0.0958 -0.0603 -0.1406 -0.0254 -0.1432 -0.0247 103 N45 2px 0.0091 0.0100 -0.0274 0.0884 -0.1389 0.1028 0.1811 0.0250 0.2014 0.0483 104 N45 2px -0.0361 0.0372 0.1259 -0.2087 0.3115 -0.1285 -0.4822 -0.1729 -0.4272 -0.0744 105 N45 2py -0.0056 0.0258 -0.0515 0.1378 -0.2249 0.1583 0.3222 0.0749 0.3505 0.0679 106 N45 2py -0.0031 0.0090 0.2089 -0.2200 0.4038 -0.3151 -0.7572 -0.0317 -0.6704 -0.1809 107 N45 2pz -0.0175 -0.0078 0.0677 -0.1106 0.1734 -0.1213 -0.3002 -0.0463 -0.2554 -0.0368 108 N45 2pz 0.0254 0.0176 -0.1449 0.2575 -0.4510 0.2606 0.7662 0.1881 0.8250 0.2693 109 N6 1s 0.0108 0.0043 0.0121 0.0872 -0.0929 0.0852 -0.0434 0.0329 -0.0615 -0.0124 110 N6 2px 0.0230 0.0137 0.0292 0.2413 -0.2573 0.2575 -0.1067 0.0998 -0.1754 -0.0429 111 N6 2px 0.0134 -0.0372 -0.1270 -0.5235 0.5563 -0.5691 0.3100 -0.1780 0.3627 0.0930 112 N6 2pz 0.0223 0.0120 0.0358 0.1702 -0.1823 0.1833 -0.1039 0.0641 -0.1147 -0.0170 113 N6 2pz -0.0652 0.0099 -0.0749 -0.3882 0.3791 -0.3538 0.2389 -0.2267 0.3399 0.1512 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0295 0.0194 -0.1768 0.0330 -0.0115 -0.1119 -0.3669 0.0241 0.0123 -0.1124 2 FE1 1s -0.1198 0.0802 -0.7566 0.1404 -0.0489 -0.4672 -1.5917 0.1058 0.0538 -0.4931 3 FE1 1s 0.0881 -0.0614 0.6800 -0.1241 0.0428 0.3522 1.4453 -0.0993 -0.0495 0.4633 4 FE1 1s 0.0023 -0.0347 -0.2475 0.0496 -0.0197 0.4598 -0.2192 0.0038 -0.0024 -0.0038 5 FE1 1s -0.0938 -0.0785 -1.2871 0.1188 -0.0251 -0.2364 1.2060 -0.2300 0.0279 1.0240 6 FE1 1s -0.0132 0.0094 -0.0919 0.0224 -0.0083 0.0170 0.0820 -0.0196 -0.0028 0.0834 7 FE1 2px -0.0091 0.0590 0.0145 0.0407 -0.0211 -0.0039 0.0009 -0.0003 -0.0049 -0.0008 8 FE1 2px -0.0978 0.6695 0.1729 0.4946 -0.2526 -0.0480 0.0095 0.0042 -0.0599 -0.0079 9 FE1 2px 0.1287 -0.8246 -0.2231 -0.6370 0.3435 0.0640 -0.0130 0.0053 0.0837 0.0132 10 FE1 2px -0.0428 0.1434 0.1831 0.5814 -0.2257 -0.0368 -0.0244 -0.2979 -0.1815 -0.0992 11 FE1 2px -0.1004 0.0275 0.0089 0.0486 0.0248 -0.0039 0.0123 -0.0556 0.0032 -0.0117 12 FE1 2pz 0.0053 -0.0002 0.0265 -0.0012 -0.0020 0.0518 -0.0292 0.0030 -0.0006 -0.0083 13 FE1 2pz 0.0573 -0.0045 0.3302 -0.0171 -0.0244 0.6286 -0.3450 0.0383 -0.0074 -0.1067 14 FE1 2pz -0.0687 0.0007 -0.4302 0.0212 0.0329 -0.8308 0.5066 -0.0553 0.0100 0.1571 15 FE1 2pz 0.0139 0.0617 0.6138 -0.0742 -0.0145 0.5753 -1.3362 0.1688 0.0127 -0.6251 16 FE1 2pz 0.0394 -0.0104 0.2906 -0.0439 0.0155 -0.0882 -0.2345 0.0611 -0.0008 -0.2697 17 FE1 3d0 0.0038 0.0035 0.0321 -0.0015 -0.0009 0.0457 -0.0274 0.0047 -0.0026 -0.0204 18 FE1 3d0 -0.0023 -0.0185 -0.1476 0.0102 0.0013 -0.1085 0.1091 -0.0272 0.0061 0.1162 19 FE1 3d0 0.0055 0.0606 -0.0610 0.0899 -0.0241 -0.0655 0.3739 -0.0259 -0.0236 0.0682 20 FE1 3d1+ 0.0731 -0.0569 -0.0089 -0.0340 0.0185 0.0114 -0.0103 -0.0126 -0.0132 -0.0080 21 FE1 3d1+ -0.1678 0.2628 0.0345 0.0937 -0.0916 -0.0270 0.0208 0.0726 0.0513 0.0287 22 FE1 3d1+ 0.0830 0.1209 -0.0075 -0.1027 0.0712 0.0748 -0.0908 0.1116 0.0108 -0.0094 23 FE1 3d2+ 0.1270 0.0982 0.0124 0.0457 0.0007 -0.0025 -0.0037 -0.0030 0.0029 -0.0040 24 FE1 3d2+ -0.3132 -0.3222 -0.0391 -0.1224 0.0252 0.0041 0.0171 -0.0176 -0.0198 0.0069 25 FE1 3d2+ 0.1449 0.0974 0.0095 -0.0171 -0.0228 0.0324 -0.0526 -0.0862 -0.0106 -0.0530 26 FE1 4f0 -0.0895 0.0367 0.3779 -0.1187 0.0475 0.3124 0.0352 0.0211 -0.0065 -0.0953 27 FE1 4f1+ -0.0463 0.5883 -0.1895 -0.5700 0.4706 0.0537 0.0159 -0.1245 -0.0520 -0.0376 28 FE1 4f2+ -0.0775 -0.2543 -0.0201 -0.0741 0.0117 0.0194 -0.0273 -0.3535 -0.1637 -0.1345 29 FE1 4f3+ -0.0217 0.0169 -0.1078 0.0232 -0.0097 -0.0819 -0.2311 -0.0384 -0.0038 0.1860 30 FE2 1s 0.0025 -0.0055 0.1673 -0.0551 0.0267 -0.1855 0.0899 0.0105 0.0125 -0.0715 31 FE2 1s 0.0113 -0.0225 0.6937 -0.2272 0.1102 -0.7758 0.3880 0.0481 0.0542 -0.3177 32 FE2 1s -0.0122 0.0171 -0.5431 0.1709 -0.0834 0.6086 -0.3558 -0.0532 -0.0484 0.3195 33 FE2 1s -0.0108 -0.0122 -0.2286 0.1148 -0.0588 0.5834 -0.0081 0.0307 0.0026 -0.1036 34 FE2 1s 0.1127 0.0724 1.3602 -0.1703 0.0570 -0.2183 -1.0644 0.2442 -0.0176 -1.1074 35 FE2 1s 0.0107 -0.0046 0.1124 -0.0231 0.0047 0.0488 -0.1250 0.0203 0.0019 -0.0795 36 FE2 2px -0.0198 0.0181 -0.0034 -0.0395 -0.0563 -0.0008 0.0013 0.0393 0.0100 0.0106 37 FE2 2px -0.2163 0.1981 -0.0397 -0.4593 -0.6639 -0.0104 0.0155 0.4673 0.1185 0.1265 38 FE2 2px 0.2697 -0.2501 0.0489 0.5653 0.8137 0.0126 -0.0197 -0.6193 -0.1577 -0.1668 39 FE2 2px -0.2604 -0.0018 -0.0655 -0.3511 -0.1604 0.0175 0.0062 0.6663 0.1576 0.1760 40 FE2 2px -0.0570 -0.0149 -0.0135 -0.0674 0.0006 0.0038 -0.0008 0.0131 -0.0003 0.0031 41 FE2 2pz 0.0035 -0.0010 0.0305 -0.0103 0.0051 -0.0530 -0.0102 0.0041 0.0028 -0.0236 42 FE2 2pz 0.0397 -0.0124 0.3553 -0.1206 0.0598 -0.6189 -0.1189 0.0476 0.0334 -0.2750 43 FE2 2pz -0.0483 0.0135 -0.4324 0.1437 -0.0722 0.7713 0.1694 -0.0692 -0.0418 0.3829 44 FE2 2pz 0.0765 -0.0053 0.3327 -0.0420 0.0004 -0.1548 -0.6750 0.1845 0.0158 -0.7346 45 FE2 2pz 0.0240 0.0246 0.3954 -0.0462 0.0077 0.1423 -0.3951 0.0675 -0.0025 -0.2926 46 FE2 3d0 0.0358 -0.0064 -0.0605 0.0107 -0.0038 -0.0161 -0.0164 -0.0122 0.0019 0.0478 47 FE2 3d0 -0.0814 0.0171 0.1812 -0.0265 0.0056 0.0944 -0.0038 0.0404 -0.0060 -0.1519 48 FE2 3d0 0.0724 -0.0203 -0.0087 0.0025 -0.0006 0.0921 -0.2740 0.0361 0.0107 -0.1632 49 FE2 3d1+ -0.1290 0.0284 0.0008 -0.0434 -0.0649 0.0006 0.0013 0.0080 -0.0166 0.0010 50 FE2 3d1+ 0.3004 -0.1331 -0.0030 0.1495 0.2744 -0.0010 -0.0028 -0.0400 0.0312 -0.0071 51 FE2 3d1+ -0.2762 0.0082 -0.0045 -0.0668 0.1165 0.0417 -0.0410 0.1209 -0.0184 0.0102 52 FE2 3d2+ 0.2290 0.0036 -0.0173 -0.0617 -0.0703 -0.0013 0.0015 0.0447 0.0455 0.0142 53 FE2 3d2+ -0.5513 -0.0517 0.0433 0.1806 0.2478 0.0068 -0.0084 -0.1313 -0.1273 -0.0425 54 FE2 3d2+ 0.2944 0.0581 -0.0437 -0.0976 -0.0687 -0.0350 0.0455 0.1488 0.1273 0.0628 55 FE2 4f0 0.0031 -0.0054 -0.3162 0.0966 -0.0237 0.1019 0.4777 -0.0233 -0.0373 0.0764 56 FE2 4f1+ -0.0437 0.0705 -0.0035 -0.0635 -0.2803 0.0231 0.0227 -0.6149 0.6951 -0.1118 57 FE2 4f2+ 0.1259 0.0552 -0.0041 -0.1701 -0.4258 -0.0283 -0.0034 -0.4267 -0.6646 -0.1230 58 FE2 4f3+ -0.0035 -0.0046 0.2390 -0.0707 0.0424 -0.1154 -0.1910 -0.2272 -0.0364 0.8571 59 H1 1s -0.0697 0.0383 0.0191 0.0128 -0.0548 -0.0332 -0.0165 0.0303 -0.0008 0.0134 60 H1 1s -0.0543 0.0861 0.0398 -0.1144 0.0278 0.0918 -0.0893 -0.0970 0.0422 -0.0124 61 H23 1s 0.0952 -0.0404 -0.0012 -0.0302 0.0616 -0.0476 -0.0420 -0.0363 0.0043 0.0031 62 H23 1s 0.0221 -0.0539 0.1530 0.0728 -0.0205 0.0998 -0.1160 0.0902 -0.0448 0.0603 63 O1 1s 0.1723 0.3572 0.0760 -0.0447 -0.2597 -0.2798 -0.0202 0.1112 0.0507 0.0237 64 O1 1s 0.2913 0.4686 0.1243 -0.0765 -0.3034 -0.2869 -0.0679 0.0950 0.0525 0.0823 65 O1 2px -0.0224 0.1055 0.0394 -0.0286 -0.0877 -0.1103 -0.0382 0.0324 0.0176 -0.0010 66 O1 2px 0.0726 -0.3699 -0.1296 0.1143 0.2646 0.1829 0.1479 -0.0608 -0.0637 -0.0540 67 O1 2px 0.1237 -0.1241 -0.0806 0.0739 0.0619 -0.0026 0.0952 -0.0247 -0.0502 0.0250 68 O1 2pz 0.0268 -0.0499 0.1156 -0.0639 -0.0567 0.0109 -0.0087 -0.0176 0.0016 -0.0458 69 O1 2pz -0.0706 0.1461 -0.2030 0.1201 0.1646 -0.0200 0.0147 0.1264 0.0358 0.0814 70 O1 2pz 0.0485 -0.0600 0.1132 -0.1932 -0.0762 -0.0957 0.0789 0.1577 0.0427 0.0084 71 O1 3d0 0.2845 0.1279 -0.0237 -0.0664 -0.0217 -0.1170 0.0813 -0.0160 0.0490 -0.0529 72 O1 3d1+ 0.0085 -0.2788 0.2317 -0.4586 -0.1658 0.0137 0.1261 0.1227 0.0505 -0.0113 73 O1 3d2+ -0.0492 0.1762 0.0507 0.0201 -0.1852 -0.2267 -0.0322 0.1300 0.0129 -0.0228 74 O23 1s -0.2975 -0.2915 0.0737 -0.0172 0.3109 -0.5177 -0.0490 -0.1307 -0.0303 -0.0416 75 O23 1s -0.4583 -0.3667 0.1769 -0.0085 0.3614 -0.5312 -0.1385 -0.1569 -0.0405 0.0727 76 O23 2px 0.1333 0.0926 -0.0136 0.0411 -0.1159 0.0965 0.0456 0.0726 0.0149 0.0276 77 O23 2px -0.2597 -0.2490 0.0684 -0.1026 0.2940 -0.1477 -0.1679 -0.1794 -0.0365 -0.0096 78 O23 2px 0.4724 0.0226 0.0551 -0.0854 0.0145 -0.0087 -0.0901 0.0055 0.0236 -0.0233 79 O23 2py -0.0824 0.0555 -0.0470 0.0008 -0.0664 0.1932 0.0576 -0.0015 -0.0036 0.0108 80 O23 2py 0.1840 -0.2327 0.1874 0.0307 0.2066 -0.3249 -0.2325 -0.0121 -0.0284 0.0732 81 O23 2py -0.1721 -0.1304 0.1544 0.0199 0.0939 0.0041 -0.1671 -0.0036 -0.0498 -0.0498 82 O23 2pz -0.0124 0.0297 0.2458 -0.0285 0.0941 0.0339 -0.0313 0.0419 0.0012 -0.0780 83 O23 2pz 0.0421 -0.0924 -0.4194 0.0607 -0.2432 -0.0724 0.0613 -0.1485 -0.0400 0.0688 84 O23 2pz -0.0421 0.1364 0.4077 0.1822 0.0937 -0.0718 -0.0423 -0.1372 -0.0810 -0.1990 85 O23 3d2- -0.4308 -0.1830 -0.0099 -0.1162 0.2095 -0.3305 -0.0886 -0.1319 -0.0321 -0.1311 86 O23 3d1- -0.2144 -0.0898 -0.5849 -0.0689 -0.2158 0.0172 -0.2229 -0.0086 -0.0288 0.0772 87 O23 3d0 -0.4070 -0.1208 0.0028 0.0528 0.0422 -0.2488 0.1675 0.0457 -0.0420 -0.0916 88 O23 3d1+ 0.2094 -0.2979 -0.4198 -0.3249 -0.1320 0.0352 -0.1413 0.2138 0.1328 0.1040 89 O23 3d2+ -0.8475 0.0533 0.0014 -0.0076 -0.0923 0.1930 0.0659 -0.0262 -0.0915 0.0581 90 N12 1s -0.0008 -0.0274 -0.0136 -0.0197 0.0097 -0.0026 0.0138 -0.0045 0.0022 0.0031 91 N12 2px -0.0224 0.0637 0.0314 0.0518 -0.0310 0.0148 -0.0446 0.0038 -0.0072 -0.0198 92 N12 2px -0.0701 -0.0512 0.0342 0.0172 0.0251 0.0988 -0.1329 0.0036 0.0000 -0.0682 93 N12 2py 0.0287 0.1007 0.0464 0.0701 -0.0336 0.0304 -0.0811 0.0142 -0.0023 -0.0325 94 N12 2py 0.0600 0.0440 0.0867 0.0307 -0.0362 0.2115 -0.2910 0.0186 -0.0172 -0.1492 95 N12 2pz -0.0012 0.0849 0.0360 0.0536 -0.0308 0.0453 -0.1031 0.0151 -0.0005 -0.0338 96 N12 2pz -0.0191 -0.0241 0.0737 -0.0083 -0.0081 0.1341 -0.2937 -0.0015 -0.0002 -0.0842 97 N3 1s -0.0042 0.0234 -0.0004 0.0138 -0.0055 -0.0079 0.0149 0.0024 -0.0012 0.0046 98 N3 2px 0.0009 0.0400 0.0046 0.0367 -0.0168 -0.0055 0.0111 -0.0031 -0.0060 0.0036 99 N3 2px 0.0266 -0.0076 -0.0129 0.0463 -0.0198 -0.0703 0.0762 -0.0383 -0.0164 0.0456 100 N3 2pz 0.0126 -0.1323 -0.0124 -0.0896 0.0411 0.0509 -0.0840 0.0015 0.0064 -0.0291 101 N3 2pz -0.0192 0.0239 0.0128 -0.0575 0.0225 0.0694 -0.1266 0.0324 0.0158 -0.0316 102 N45 1s -0.0146 -0.0025 0.0008 0.0121 0.0173 0.0175 -0.0006 -0.0052 -0.0005 -0.0089 103 N45 2px -0.0212 0.0139 -0.0144 -0.0349 -0.0517 -0.0197 0.0112 0.0396 0.0085 0.0227 104 N45 2px -0.1902 -0.0339 -0.0474 0.0138 0.0319 0.1390 0.0405 -0.0368 -0.0223 0.0342 105 N45 2py 0.0758 0.0157 -0.0263 -0.0516 -0.0726 -0.0336 0.0169 0.0372 0.0116 0.0305 106 N45 2py 0.0446 0.0210 -0.0977 -0.0016 -0.0719 0.1982 0.1111 0.0771 0.0398 0.1126 107 N45 2pz -0.0146 -0.0176 0.0043 0.0409 0.0581 0.0076 -0.0223 -0.0233 -0.0064 -0.0274 108 N45 2pz 0.1675 -0.0182 0.0351 0.0136 0.0152 -0.1612 -0.1109 -0.0396 -0.0184 -0.0954 109 N6 1s 0.0092 0.0045 0.0005 -0.0075 -0.0173 0.0064 -0.0005 0.0068 0.0012 -0.0023 110 N6 2px 0.0360 0.0266 0.0063 -0.0593 -0.0851 0.0153 -0.0087 0.0561 0.0139 0.0030 111 N6 2px -0.0304 -0.0050 0.0373 -0.0526 -0.0306 -0.1207 -0.0470 0.0933 0.0219 -0.0191 112 N6 2pz 0.0111 0.0211 -0.0010 -0.0351 -0.0581 0.0010 -0.0093 0.0280 0.0079 -0.0037 113 N6 2pz -0.0914 -0.0027 0.0135 -0.0415 -0.0022 -0.0578 -0.0664 0.0686 0.0188 -0.0317 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0012 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2404 0.0338 0.1592 0.0933 0.0043 -0.0056 -0.0302 0.0028 0.1293 0.0637 2 FE1 1s -1.0722 0.1505 0.7052 0.4216 0.0301 -0.0319 -0.1811 0.0147 0.7062 0.3468 3 FE1 1s 1.0784 -0.1487 -0.6813 -0.4324 -0.0794 0.0597 0.3816 -0.0208 -1.0293 -0.4807 4 FE1 1s -0.6574 0.0878 0.4267 0.4949 0.1922 -0.1526 -1.4907 0.2309 1.4553 0.9910 5 FE1 1s -0.0452 -0.0708 -0.9634 1.9543 1.2734 -0.4543 -2.3883 -0.4668 2.0958 0.0560 6 FE1 1s -0.0117 0.0111 -0.0545 0.1718 -0.0385 0.0172 -0.0284 -0.0017 -0.0195 0.0444 7 FE1 2px 0.0031 0.0202 -0.0006 0.0002 -0.0099 -0.0063 -0.0032 -0.0061 0.0025 -0.0032 8 FE1 2px 0.0360 0.2443 -0.0057 0.0035 -0.1276 -0.0810 -0.0705 -0.1039 0.0703 -0.0838 9 FE1 2px -0.0527 -0.3425 0.0094 -0.0040 0.2630 0.1465 0.1430 0.1847 -0.1515 0.1389 10 FE1 2px 0.0937 0.4285 -0.0216 -0.0045 -1.4263 -0.3459 -0.6550 0.0215 0.9668 -0.1182 11 FE1 2px -0.0108 -0.0251 -0.0024 -0.0035 0.1189 -0.1432 -0.0681 -0.1435 0.0981 -0.2117 12 FE1 2pz -0.0017 -0.0008 0.0187 -0.0038 -0.0007 0.0003 0.0000 0.0009 -0.0057 -0.0015 13 FE1 2pz -0.0294 -0.0095 0.2332 -0.0490 -0.0073 0.0034 0.0060 0.0209 -0.1006 -0.0131 14 FE1 2pz 0.0295 0.0143 -0.3389 0.0871 0.0283 -0.0131 -0.0538 -0.0385 0.2561 0.0508 15 FE1 2pz 0.0909 -0.0260 0.7396 -0.7039 -0.3889 0.2051 1.6004 0.0285 -1.8440 -0.7469 16 FE1 2pz 0.0499 -0.0062 0.2055 -0.6666 -0.1155 0.0396 0.3469 0.1006 -0.3447 -0.1058 17 FE1 3d0 0.0037 0.0027 0.0449 -0.0300 -0.0507 0.0210 0.1082 0.0022 -0.0938 -0.0210 18 FE1 3d0 -0.0251 -0.0082 -0.1627 0.1714 0.1958 -0.0867 -0.5128 -0.0046 0.4352 0.1339 19 FE1 3d0 0.0012 0.0579 -0.2079 0.0288 -0.4367 0.1454 0.5782 -0.0001 -0.3014 0.0194 20 FE1 3d1+ 0.0084 0.0231 0.0047 -0.0017 -0.1970 0.0241 -0.0496 0.0167 0.0598 -0.0106 21 FE1 3d1+ -0.0308 -0.0632 -0.0041 0.0064 0.8048 -0.1290 0.2349 -0.2088 -0.3149 -0.0427 22 FE1 3d1+ -0.0397 -0.0238 0.0716 0.0212 -0.2377 0.2089 0.0814 0.0533 -0.2158 -0.2498 23 FE1 3d2+ 0.0015 0.0411 0.0052 0.0050 0.1555 -0.0137 0.0148 0.0099 0.0037 -0.0473 24 FE1 3d2+ 0.0055 -0.1057 -0.0222 -0.0183 -0.6268 0.0945 -0.0879 0.0364 0.0427 0.2335 25 FE1 3d2+ -0.0451 0.0718 0.0601 0.0411 0.7597 -0.7892 -0.1534 -0.0795 0.4409 -0.7750 26 FE1 4f0 -0.0452 -0.0012 0.0805 -0.1110 0.0202 -0.0077 -0.0271 0.0038 0.0120 -0.0142 27 FE1 4f1+ 0.0240 0.0725 -0.0095 -0.0052 -0.0811 0.0132 -0.0171 0.0713 0.0327 0.0551 28 FE1 4f2+ 0.1561 0.8230 -0.0047 0.0169 0.1417 0.0170 0.0332 -0.0389 -0.0648 -0.0074 29 FE1 4f3+ 0.8001 -0.1407 0.4421 -0.0488 0.0333 -0.0120 -0.0445 -0.0037 0.0768 0.0157 30 FE2 1s -0.0098 -0.0022 0.1791 0.3907 -0.0282 0.0134 0.1523 -0.0077 -0.0669 -0.0742 31 FE2 1s -0.0380 -0.0100 0.7819 1.7242 -0.1357 0.0664 0.7882 -0.0372 -0.3748 -0.4064 32 FE2 1s 0.0153 0.0123 -0.7291 -1.6458 0.1593 -0.0806 -0.9693 0.0296 0.6120 0.5875 33 FE2 1s 0.1392 -0.0455 0.3654 0.8686 -0.0670 0.0487 1.0184 0.0975 -1.4102 -1.0666 34 FE2 1s 0.0945 0.0558 0.7403 -2.4584 -1.1109 0.4104 1.9877 0.3396 -2.0363 -0.2489 35 FE2 1s 0.0103 -0.0094 0.0763 -0.0962 -0.0006 -0.0035 0.1212 0.0087 0.0028 0.0000 36 FE2 2px 0.0020 0.0178 0.0009 -0.0002 0.0098 0.0124 0.0015 -0.0023 -0.0029 0.0005 37 FE2 2px 0.0246 0.2188 0.0104 -0.0030 0.1278 0.2197 0.0176 -0.0472 -0.0342 0.0190 38 FE2 2px -0.0314 -0.2826 -0.0138 0.0027 -0.2173 -0.4063 -0.0398 0.0433 0.0725 -0.0623 39 FE2 2px 0.0178 0.1275 0.0083 0.0044 0.4602 1.7367 0.2948 0.8945 -0.3589 0.7288 40 FE2 2px 0.0011 -0.0193 -0.0012 -0.0069 0.0078 0.0427 0.0698 -0.1240 -0.0782 0.0572 41 FE2 2pz -0.0050 0.0012 0.0119 -0.0453 -0.0018 0.0009 0.0070 -0.0004 -0.0019 -0.0021 42 FE2 2pz -0.0609 0.0146 0.1451 -0.5613 -0.0206 0.0118 0.1300 -0.0089 -0.0264 -0.0410 43 FE2 2pz 0.0745 -0.0191 -0.1907 0.7930 0.0434 -0.0244 -0.2612 0.0122 0.1070 0.1110 44 FE2 2pz 0.1019 -0.0124 0.3634 -1.7433 -0.2198 0.1429 1.0035 0.1187 -1.7954 -0.9870 45 FE2 2pz 0.0345 0.0031 0.2437 -0.3684 -0.3065 0.1106 0.6406 0.0761 -0.4755 0.0030 46 FE2 3d0 -0.0050 0.0007 -0.0510 0.0830 0.0108 -0.0062 -0.0160 -0.0129 0.1061 0.0425 47 FE2 3d0 0.0341 -0.0054 0.1813 -0.2578 -0.0575 0.0297 0.1007 0.0575 -0.5128 -0.1947 48 FE2 3d0 -0.0173 -0.0105 -0.0997 -0.2983 0.1043 -0.0044 0.2271 -0.1628 0.5381 -0.1296 49 FE2 3d1+ -0.0004 0.0065 0.0020 -0.0004 -0.0257 -0.2443 0.0141 -0.0526 -0.0207 -0.0026 50 FE2 3d1+ 0.0007 -0.0478 -0.0081 -0.0005 0.0606 0.9795 -0.0481 0.3757 0.0998 0.0999 51 FE2 3d1+ -0.0364 -0.0596 0.0477 0.0176 0.1763 -0.4539 0.2425 0.3842 -0.3918 0.5830 52 FE2 3d2+ 0.0076 0.0480 -0.0007 0.0013 -0.0452 -0.1182 0.0112 0.0143 -0.0079 -0.0343 53 FE2 3d2+ -0.0230 -0.1481 0.0038 -0.0028 0.1274 0.5056 -0.0441 0.0471 0.0437 0.1796 54 FE2 3d2+ 0.0224 0.0516 -0.0331 -0.0140 0.1889 -0.2634 0.2631 0.3787 -0.2047 -0.3075 55 FE2 4f0 -0.2886 0.0739 0.6990 -0.2161 -0.0218 0.0086 0.0398 -0.0055 -0.0042 0.0043 56 FE2 4f1+ -0.0203 -0.1167 0.0074 -0.0144 0.0020 0.0654 0.0049 0.0883 0.0044 0.0557 57 FE2 4f2+ -0.0500 -0.3096 -0.0076 0.0062 0.0393 0.1008 0.0115 0.0862 -0.0001 0.0267 58 FE2 4f3+ -0.2615 0.0807 0.0444 -0.0528 -0.0080 0.0038 0.0189 0.0015 -0.0425 -0.0282 59 H1 1s 0.0034 0.0273 0.0038 0.0092 0.0434 0.0154 0.4661 -0.8486 0.2426 0.5900 60 H1 1s 0.0069 -0.1030 0.0060 0.0335 -0.1519 0.3076 0.1675 -0.8058 -0.0360 -1.3188 61 H23 1s 0.0008 -0.0266 0.0071 0.0141 -0.0946 0.0191 1.0526 0.6074 0.9304 -0.4913 62 H23 1s 0.0872 0.0867 -0.0293 0.0864 0.0700 -0.2446 0.6680 0.6574 -0.0501 1.3874 63 O1 1s 0.0079 0.0987 0.0256 0.0217 0.3306 -0.5925 0.0935 -0.0256 -0.4258 0.1273 64 O1 1s 0.0498 0.0332 0.0301 0.0458 0.4993 -0.9279 0.2097 -0.0591 -0.8177 0.3816 65 O1 2px -0.0053 0.0262 0.0297 0.0241 -0.0036 -0.0158 0.1534 -0.3772 -0.0191 -0.2284 66 O1 2px -0.0244 -0.0213 -0.0671 -0.0874 -0.2289 0.2885 -0.7127 1.5030 0.1276 0.6164 67 O1 2px 0.0237 -0.0346 -0.0505 -0.1121 -0.3744 0.2707 0.0088 0.3868 -0.0838 0.4193 68 O1 2pz -0.0083 0.0247 0.0567 -0.0606 -0.1174 -0.1691 -0.1080 -0.1253 0.2431 0.0262 69 O1 2pz 0.0478 -0.1056 -0.0792 0.1046 0.5461 0.6888 0.5183 0.4006 -0.9542 -0.1057 70 O1 2pz 0.0325 0.0321 -0.0184 -0.2558 -0.1093 0.6578 0.6508 0.0378 -0.5014 0.3589 71 O1 3d0 -0.0160 0.0055 -0.0380 -0.0757 0.0553 -0.0565 0.1527 -0.3599 0.0456 0.1026 72 O1 3d1+ 0.0340 0.0188 0.1197 0.0120 -0.3929 -0.3234 -0.1652 -0.0263 0.1761 0.0410 73 O1 3d2+ -0.0394 0.1202 0.0615 0.0713 0.1399 -0.2380 -0.2263 0.4764 -0.1759 -0.1433 74 O23 1s 0.0223 -0.0615 0.0224 0.0257 -0.5736 0.6677 -0.4258 0.1136 -0.1657 0.0547 75 O23 1s 0.1578 -0.0040 0.0168 0.0692 -0.9176 1.0601 -0.7206 0.2214 -0.2676 -0.0088 76 O23 2px 0.0247 0.1011 -0.0272 -0.0145 -0.0862 0.1040 -0.2098 -0.0649 -0.1195 0.0757 77 O23 2px -0.0010 -0.2305 0.0563 0.0651 0.1125 -0.1620 0.7704 0.3057 0.4422 -0.2057 78 O23 2px -0.0226 -0.0517 0.0512 0.1404 0.2335 -0.4085 0.0926 0.3696 -0.1256 -0.0892 79 O23 2py -0.0041 -0.0349 -0.0378 -0.0451 0.1188 -0.1178 -0.2732 -0.3175 -0.1148 -0.3979 80 O23 2py 0.1216 0.0964 0.0646 0.1482 -0.5966 0.5742 1.0889 1.2199 0.6001 1.2343 81 O23 2py -0.0032 -0.0316 0.0580 0.1799 -0.4591 0.5137 -0.0331 0.1038 0.0574 0.5677 82 O23 2pz -0.0395 -0.0306 0.1278 -0.1178 0.1884 0.1321 -0.0032 0.0929 0.1956 0.1009 83 O23 2pz 0.1902 0.1008 -0.2078 0.1904 -0.8204 -0.5476 0.1943 -0.3093 -0.7543 -0.5277 84 O23 2pz -0.0496 0.0520 0.1291 -0.4357 -0.7320 -0.3915 0.7774 0.1196 -0.4126 -0.4105 85 O23 3d2- -0.1338 -0.2362 0.1146 0.1115 -0.0399 0.1024 -0.5469 -0.3563 -0.4230 0.0789 86 O23 3d1- -0.0173 0.0757 -0.2109 -0.0473 -0.5110 -0.3312 0.1160 -0.0467 -0.1263 -0.1780 87 O23 3d0 -0.0275 0.0065 -0.0885 -0.1539 -0.0458 0.0617 0.2947 0.2667 0.3656 -0.1078 88 O23 3d1+ -0.0425 -0.0547 -0.1020 -0.0191 -0.0067 -0.0129 0.1133 0.0104 -0.1218 -0.0771 89 O23 3d2+ 0.0170 -0.1966 -0.0679 -0.0674 0.1253 -0.2464 0.3714 0.0842 0.1372 -0.1117 90 N12 1s -0.0062 -0.0092 -0.0063 0.0080 0.0226 -0.0184 -0.0162 0.0004 0.0014 -0.0142 91 N12 2px -0.0141 0.0340 0.0345 -0.0063 -0.0443 -0.0239 -0.1556 -0.0087 0.2723 -0.1186 92 N12 2px -0.0588 -0.0297 0.0775 -0.0292 -0.0517 0.1198 0.1346 0.0476 -0.1369 0.1349 93 N12 2py -0.0277 0.0382 0.0618 -0.0116 -0.0375 0.0341 -0.0989 -0.0005 0.0733 0.1631 94 N12 2py -0.1243 0.0716 0.1892 -0.0220 -0.0679 -0.1334 0.1224 0.0387 -0.0618 -0.1646 95 N12 2pz -0.0227 0.0271 0.0555 -0.0086 -0.0521 0.0339 0.1973 -0.0485 -0.2319 -0.1186 96 N12 2pz -0.0884 0.0314 0.1646 0.0323 -0.0243 -0.0730 -0.0712 0.0340 0.0067 0.0890 97 N3 1s 0.0006 0.0088 -0.0068 0.0039 -0.0055 0.0111 -0.0253 -0.0067 0.0141 0.0011 98 N3 2px 0.0096 0.0258 -0.0141 0.0032 -0.1340 0.0610 0.0711 0.0702 -0.1004 0.1508 99 N3 2px 0.0454 0.0198 -0.0670 0.0337 0.0557 -0.0908 -0.0822 0.0470 0.1391 0.0437 100 N3 2pz -0.0363 -0.0510 0.0508 -0.0072 0.0804 -0.0328 0.0542 0.0578 -0.0100 0.0552 101 N3 2pz -0.0693 -0.0199 0.0863 0.0280 0.0766 0.0656 -0.0934 -0.0086 -0.0001 0.0277 102 N45 1s -0.0014 -0.0066 0.0066 0.0136 0.0114 -0.0154 0.0064 0.0073 -0.0091 -0.0171 103 N45 2px 0.0044 0.0195 -0.0024 0.0338 0.0045 0.0998 0.0263 0.1186 -0.0707 -0.0530 104 N45 2px -0.0163 -0.0363 0.0046 0.3132 -0.0203 -0.1937 0.0147 0.0108 0.0594 0.1998 105 N45 2py 0.0073 0.0294 -0.0044 0.0599 -0.0134 0.0427 -0.0249 -0.0693 -0.0509 0.0197 106 N45 2py 0.0069 0.0380 -0.0325 0.5300 0.1142 0.0659 0.0457 0.1102 0.2454 -0.0787 107 N45 2pz -0.0057 -0.0206 0.0017 -0.0662 0.0052 -0.0317 0.0232 0.1121 -0.1605 0.0067 108 N45 2pz -0.0162 0.0005 -0.1033 -0.5209 -0.1064 -0.0023 0.0117 -0.1314 0.2811 -0.0719 109 N6 1s 0.0015 0.0060 0.0033 0.0053 -0.0132 0.0112 -0.0044 -0.0061 -0.0042 0.0085 110 N6 2px 0.0034 0.0347 0.0042 -0.0354 -0.0072 0.0767 -0.0177 -0.0114 0.0522 0.0767 111 N6 2px 0.0098 0.0287 -0.0022 -0.3094 -0.0006 0.0084 0.0790 0.1869 -0.2139 0.0374 112 N6 2pz 0.0022 0.0210 0.0026 -0.0332 -0.0052 0.0329 -0.0215 -0.0948 -0.0381 -0.1308 113 N6 2pz -0.0185 0.0120 -0.0330 -0.2387 0.1344 0.0209 0.0577 0.0521 0.0655 0.0346 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0583 -0.0286 0.0503 -0.1595 0.0402 -0.0361 0.0232 0.0575 0.1319 0.0562 2 FE1 1s -0.3190 -0.1567 0.2903 -0.8828 0.2290 -0.2176 0.1358 0.3459 0.8075 0.3487 3 FE1 1s 0.4505 0.2135 -0.4920 1.1845 -0.3298 0.3827 -0.1954 -0.5340 -1.2187 -0.5770 4 FE1 1s -0.7074 -0.5854 1.2930 -3.0087 0.9633 -1.2138 0.7810 1.5778 4.5462 1.1771 5 FE1 1s -1.3089 0.5932 -0.2985 -2.5103 -1.6343 -0.4607 -1.5787 -1.0854 0.2568 -1.4452 6 FE1 1s -0.1212 0.0258 -0.1324 -0.5011 -0.0302 -0.1798 -0.0564 0.0400 0.0639 0.0403 7 FE1 2px 0.0004 -0.0010 0.0000 0.0000 0.0012 0.0002 0.0033 -0.0004 -0.0007 0.0051 8 FE1 2px 0.0181 0.0541 0.0239 -0.0027 -0.0232 0.0335 0.0287 0.0064 -0.0020 -0.1276 9 FE1 2px -0.0772 -0.0877 -0.0261 0.0048 0.0441 -0.0669 -0.0593 0.0093 0.0045 0.2480 10 FE1 2px 1.1933 -0.0004 -0.3973 0.0050 0.1439 0.2307 -0.2308 -0.3603 0.0111 -1.1137 11 FE1 2px -0.0551 0.1922 0.0992 0.0160 -0.0357 0.0957 -0.2593 0.0342 0.0506 -0.5473 12 FE1 2pz 0.0027 0.0001 -0.0001 0.0031 -0.0004 0.0010 -0.0006 0.0000 0.0034 0.0012 13 FE1 2pz 0.0503 -0.0111 0.0019 0.1222 0.0205 -0.0256 0.0184 -0.0236 -0.0223 -0.0469 14 FE1 2pz -0.1254 0.0138 0.0292 -0.2627 -0.0266 0.0017 -0.0309 0.0681 0.0741 0.1298 15 FE1 2pz 1.2210 0.0316 -0.4299 1.8143 -0.2012 1.0196 -0.0615 -0.6943 -1.2069 -1.0615 16 FE1 2pz 0.5473 -0.2270 0.5190 0.7965 0.3519 0.5149 0.3588 0.2285 0.1107 0.1547 17 FE1 3d0 0.0267 0.0049 -0.0586 0.0129 0.0016 0.0113 0.0054 0.0005 -0.0008 -0.0015 18 FE1 3d0 -0.1944 -0.0063 0.1702 -0.1233 0.0083 -0.0817 -0.0106 0.0113 0.0237 0.0211 19 FE1 3d0 -0.2576 0.0762 -0.3624 -0.7637 0.0341 -0.7083 -0.0292 0.3301 0.0779 0.7064 20 FE1 3d1+ 0.0808 0.0345 -0.0261 -0.0053 -0.0785 -0.0033 -0.0457 -0.0285 0.0176 0.0348 21 FE1 3d1+ -0.4587 -0.1375 0.1467 0.0149 0.2978 0.0086 0.3028 0.1354 -0.0742 -0.1909 22 FE1 3d1+ -0.2827 0.3106 0.0129 -0.0911 -1.0816 -0.2338 -0.3007 0.5171 0.1217 0.5421 23 FE1 3d2+ 0.0277 -0.0015 -0.0412 -0.0111 -0.0376 -0.0156 0.0516 0.0033 0.0032 -0.0228 24 FE1 3d2+ -0.0042 0.0120 0.1234 0.0506 0.1658 0.0629 -0.2622 -0.0375 -0.0105 0.1331 25 FE1 3d2+ 0.7286 0.1192 -0.5423 -0.2009 -0.7959 -0.0999 0.3766 0.0699 0.0623 -0.2405 26 FE1 4f0 0.0476 -0.0193 0.0926 0.0343 0.0087 0.0192 0.0073 0.0147 0.0410 0.0191 27 FE1 4f1+ 0.0569 -0.0012 -0.0084 0.0040 0.0185 0.0100 -0.0083 -0.0160 -0.0046 -0.0173 28 FE1 4f2+ -0.1053 -0.0220 0.0419 0.0041 -0.0086 -0.0015 -0.0022 0.0037 0.0040 -0.0103 29 FE1 4f3+ -0.0194 -0.0043 0.0438 -0.0039 0.0044 -0.0133 -0.0020 0.0122 0.0042 0.0292 30 FE2 1s 0.1541 -0.0306 0.1352 0.1532 0.0035 0.0850 0.0137 0.0125 0.1153 0.0002 31 FE2 1s 0.8482 -0.1713 0.7553 0.8533 0.0189 0.4670 0.0791 0.0758 0.7105 0.0002 32 FE2 1s -1.2336 0.2609 -1.1326 -1.1853 -0.0211 -0.5683 -0.1097 -0.1140 -1.0506 0.0101 33 FE2 1s 2.5632 -0.6156 2.4780 2.8789 0.3654 1.2279 0.5901 0.5503 3.7344 -0.1811 34 FE2 1s 0.9684 -0.2292 -0.2026 2.6776 0.9886 0.0888 0.8741 0.3147 -3.5159 1.3084 35 FE2 1s 0.0716 -0.0270 0.0150 0.5029 0.0615 0.1757 0.0973 -0.0539 -0.0704 -0.0632 36 FE2 2px -0.0038 0.0011 0.0019 -0.0001 -0.0021 -0.0001 0.0023 -0.0027 0.0007 -0.0067 37 FE2 2px -0.0246 0.0362 0.0098 -0.0008 -0.0328 -0.0144 0.0649 0.0890 -0.0145 0.1257 38 FE2 2px 0.0589 -0.0930 -0.0375 0.0012 0.0884 0.0255 -0.1329 -0.1622 0.0242 -0.2452 39 FE2 2px -0.2656 0.7408 0.3209 0.0165 -0.4852 -0.1296 0.1055 0.5675 -0.0294 1.1329 40 FE2 2px 0.0207 -0.0764 -0.1113 0.0246 0.1810 -0.0846 -0.0389 0.4268 -0.1071 0.6814 41 FE2 2pz 0.0039 -0.0006 0.0027 0.0029 -0.0003 -0.0002 -0.0003 -0.0008 -0.0018 -0.0001 42 FE2 2pz 0.0793 -0.0120 0.0481 0.1014 -0.0059 0.0945 0.0009 -0.0004 0.0006 -0.0024 43 FE2 2pz -0.2209 0.0411 -0.1643 -0.2392 0.0131 -0.1626 -0.0033 0.0003 -0.0239 0.0058 44 FE2 2pz 2.0983 -0.4280 1.5482 2.0476 0.0438 0.4905 0.1793 -0.0622 0.5534 -0.4328 45 FE2 2pz 0.1295 -0.0234 -0.3395 1.2059 0.2414 -0.0388 0.2793 -0.0857 -0.9122 0.0817 46 FE2 3d0 -0.0894 0.0244 -0.0757 0.0170 0.0056 0.0149 0.0020 0.0076 0.0177 0.0089 47 FE2 3d0 0.3996 -0.0973 0.2784 0.0148 -0.0257 -0.0369 0.0021 -0.0510 -0.0594 -0.0813 48 FE2 3d0 0.0978 0.1613 0.0740 1.6717 -0.0081 0.3329 -0.1021 -0.0003 -0.0365 -0.1576 49 FE2 3d1+ -0.0195 -0.0462 -0.0109 0.0054 -0.0419 -0.0041 0.0177 0.0360 -0.0041 0.0298 50 FE2 3d1+ 0.1244 0.2237 0.0393 -0.0122 0.1493 0.0163 -0.1766 -0.1498 0.0349 -0.1755 51 FE2 3d1+ -0.2600 0.0646 0.1389 0.0039 -1.4413 -0.1298 0.4077 0.0963 0.1280 0.8648 52 FE2 3d2+ -0.0272 0.0702 0.0295 -0.0100 0.0631 0.0031 0.0360 -0.0168 -0.0103 0.0140 53 FE2 3d2+ 0.1337 -0.2265 -0.1067 0.0392 -0.2618 -0.0117 -0.1892 0.0248 0.0560 -0.0678 54 FE2 3d2+ -0.4909 1.0605 0.4475 -0.0917 0.8129 0.0337 0.4899 0.3387 -0.1871 -0.0584 55 FE2 4f0 -0.0230 0.0175 -0.0690 0.0559 -0.0014 0.0132 -0.0014 -0.0140 -0.0409 -0.0140 56 FE2 4f1+ 0.0203 0.0197 0.0031 0.0038 -0.0393 0.0006 -0.0102 0.0020 0.0033 0.0049 57 FE2 4f2+ 0.0032 0.0799 0.0210 -0.0041 -0.0216 0.0002 0.0063 0.0024 0.0047 -0.0039 58 FE2 4f3+ 0.0555 -0.0155 0.0593 0.0046 -0.0062 -0.0063 -0.0056 -0.0008 -0.0046 0.0004 59 H1 1s 0.2274 0.3488 0.2877 -0.1327 -0.1726 -0.2548 0.2222 -0.1086 -0.1538 -0.1918 60 H1 1s -1.1008 -0.4017 -0.5719 -0.4120 -0.2270 1.2290 0.3977 0.0738 -0.8142 0.2175 61 H23 1s -0.1970 -0.5265 0.2549 -0.1583 0.0115 -0.5617 -0.2927 -0.1270 -0.2932 -0.0441 62 H23 1s 0.4085 0.8241 -1.5179 -0.8316 -0.1830 2.3442 -0.8670 -0.6619 -1.3393 -0.3044 63 O1 1s -0.3501 -0.0965 -0.5128 0.2443 0.4060 -0.3785 -0.3762 0.1055 -0.0005 -0.2043 64 O1 1s -0.6301 -0.2005 -1.0020 0.4379 0.8331 -0.7688 -0.9253 0.1564 -0.0187 -0.5102 65 O1 2px -0.3152 -0.0730 -0.1342 -0.1279 -0.0605 0.2417 0.1788 0.0104 -0.1383 -0.0424 66 O1 2px 1.1445 0.0992 0.6274 0.4836 0.1936 -0.7646 -0.6535 0.0212 0.8214 0.2985 67 O1 2px 0.2318 -0.4441 0.3911 0.1442 0.2288 -0.0858 -0.0884 0.0724 1.4459 0.0022 68 O1 2pz 0.1084 -0.1199 -0.1516 0.1209 0.1232 0.0207 0.0007 0.0150 -0.0602 0.2647 69 O1 2pz -0.2697 0.3497 0.5163 -0.1412 -0.4095 -0.0141 0.0419 -0.0203 0.1613 -0.7863 70 O1 2pz 0.0870 -0.1730 -0.1717 0.6038 1.4010 -0.0756 0.3552 0.5663 -0.8251 2.7222 71 O1 3d0 -0.0294 -0.0142 0.1150 -0.0380 -0.0593 -0.0454 0.0702 -0.0860 -0.1059 0.0019 72 O1 3d1+ -0.1007 0.0418 -0.0343 -0.2228 -0.0110 -0.0582 -0.0435 -0.0140 0.0467 -0.0734 73 O1 3d2+ -0.1252 -0.1420 -0.1846 0.0862 0.0550 0.0172 -0.0490 -0.0338 -0.0701 0.0185 74 O23 1s -0.2452 0.4616 -0.8285 0.4131 -0.2468 -0.5420 0.5373 -0.1040 -0.0102 -0.2004 75 O23 1s -0.5125 0.8723 -1.5994 0.7051 -0.5507 -1.0679 1.2410 -0.2621 -0.1130 -0.4681 76 O23 2px -0.0873 -0.3729 0.2785 0.1456 -0.1793 -0.1932 0.2451 -0.2985 0.1493 0.0584 77 O23 2px 0.0807 0.9696 -1.0804 -0.5048 0.3979 0.6494 -0.8286 0.6827 -0.8135 -0.3398 78 O23 2px -0.3808 -0.2865 -0.3812 -0.2235 -0.4904 0.0121 0.3158 -1.7312 -1.1513 -0.4870 79 O23 2py -0.0364 0.0213 0.3666 0.1859 0.1261 -0.4168 0.1401 0.3455 0.1600 0.0566 80 O23 2py 0.0272 0.0590 -1.5924 -0.6849 -0.4938 1.3488 -0.6545 -1.3386 -1.0930 -0.3780 81 O23 2py -0.2176 0.0883 -0.6834 -0.0471 -0.2327 0.1346 -1.0547 -0.2446 -2.3442 -0.2563 82 O23 2pz -0.3509 0.1994 0.0816 0.2393 -0.0453 0.0626 0.0347 0.0404 -0.0165 -0.0729 83 O23 2pz 1.4009 -0.5934 -0.1715 -0.2724 0.1054 0.0008 -0.1667 -0.2824 0.0232 -0.0033 84 O23 2pz 0.0970 0.2172 -0.1040 1.0116 -0.6330 0.1316 0.3055 0.1225 -0.6320 -0.5407 85 O23 3d2- -0.0741 0.1573 -0.2016 0.1062 0.0016 0.0391 -0.0050 0.0038 -0.1215 -0.0539 86 O23 3d1- 0.2487 0.0400 0.1229 0.3910 0.0269 0.1785 -0.0427 -0.0923 -0.0569 -0.1626 87 O23 3d0 0.0522 -0.0285 0.1091 -0.0683 -0.0406 -0.0972 -0.1553 -0.0011 -0.2220 0.0038 88 O23 3d1+ 0.1389 -0.0102 0.0392 0.2175 -0.1471 0.0716 -0.0077 -0.0361 -0.0103 -0.0358 89 O23 3d2+ -0.1282 -0.2861 0.1256 -0.0528 0.0821 -0.0370 -0.0831 0.0057 0.0719 -0.0119 90 N12 1s -0.0073 0.0069 0.0008 -0.0203 -0.0100 -0.0034 -0.0101 -0.0059 -0.0404 0.0192 91 N12 2px 0.3113 0.0035 -0.0764 -0.0377 -0.1396 0.0505 0.4485 -0.0708 -0.0212 -0.2263 92 N12 2px 0.0269 -0.2046 0.0360 -0.1035 0.3054 0.0097 0.5104 -0.1913 0.0921 -0.3990 93 N12 2py -0.2050 -0.0882 0.3615 0.0817 0.1616 0.2110 -0.2357 0.1078 -0.1306 -0.0128 94 N12 2py 0.2738 -0.0400 -0.0907 -0.2559 -0.0752 -0.0691 0.0515 0.3861 0.1316 0.1944 95 N12 2pz -0.0287 0.1280 -0.2398 0.0065 -0.1713 -0.2191 -0.1794 -0.1029 0.1302 0.1542 96 N12 2pz 0.0154 0.0028 -0.1879 0.1788 0.2390 -0.0595 0.1563 -0.2225 0.0552 0.0839 97 N3 1s 0.0084 0.0074 0.0089 -0.0072 -0.0218 0.0098 -0.0221 -0.0170 -0.0125 -0.0223 98 N3 2px 0.0075 -0.1297 -0.0807 0.0030 0.2778 -0.0391 0.3186 0.2110 -0.1738 -0.1427 99 N3 2px 0.0812 -0.1317 -0.1663 0.1051 0.1010 0.0164 0.3298 0.1184 -0.2171 -0.2263 100 N3 2pz 0.0576 -0.0813 -0.0489 0.0093 0.1478 -0.0038 0.2105 0.0515 -0.0993 -0.1042 101 N3 2pz -0.0977 0.0375 0.0216 0.0768 -0.0945 -0.0122 -0.0260 0.2787 0.0022 0.0525 102 N45 1s 0.0031 0.0132 0.0052 0.0259 -0.0015 0.0152 -0.0023 0.0039 -0.0646 -0.0211 103 N45 2px -0.0389 0.2981 0.2370 -0.1392 0.0022 0.0381 0.3406 -0.2008 -0.1816 0.3756 104 N45 2px -0.0602 -0.0699 0.0820 0.1980 -0.4522 0.0926 0.3224 -0.2517 0.0825 0.6751 105 N45 2py 0.1707 -0.3170 0.0452 -0.1238 -0.1789 0.0085 -0.2320 0.3799 -0.2093 -0.1374 106 N45 2py -0.1710 0.3668 0.2063 0.3496 0.1852 0.2174 -0.0088 0.5142 0.0525 -0.2629 107 N45 2pz 0.1258 -0.0440 0.2583 -0.1231 -0.3032 0.0711 0.0758 0.3202 -0.2832 0.1090 108 N45 2pz 0.0111 -0.0056 0.0857 0.2925 0.2486 0.1505 -0.1324 0.3795 -0.4799 0.1237 109 N6 1s 0.0084 -0.0084 -0.0004 0.0142 -0.0064 0.0067 -0.0048 0.0009 -0.0311 0.0286 110 N6 2px -0.0613 -0.0546 -0.0974 0.1322 -0.1571 0.0073 0.0218 0.1799 0.0830 -0.0635 111 N6 2px -0.1357 0.2056 0.1075 -0.1886 -0.0887 -0.0749 0.1989 0.1794 -0.1474 0.0416 112 N6 2pz 0.1414 -0.0429 0.0578 -0.1013 0.2931 0.0033 -0.1347 -0.2560 -0.0565 0.0146 113 N6 2pz 0.0011 0.0739 0.0614 0.0873 -0.1353 0.0173 0.0600 -0.2067 -0.1141 0.2071 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1083 0.0262 -0.0353 -0.0493 0.0068 0.0041 -0.0488 0.0234 -0.0070 -0.0047 2 FE1 1s -0.6789 0.1659 -0.2235 -0.3148 0.0482 0.0247 -0.3571 0.2068 -0.0427 0.0666 3 FE1 1s 1.1287 -0.3006 0.4249 0.5680 -0.0583 -0.0566 0.5765 -0.3054 0.1421 -0.0962 4 FE1 1s -2.2967 0.2408 0.1292 -0.2102 -0.1603 -0.2824 -0.4182 1.4786 -1.3127 -0.4240 5 FE1 1s 3.8682 -0.3183 -0.8155 -1.4467 -2.5073 3.4353 5.8323 -15.6628 0.5162 -1.0507 6 FE1 1s -0.1307 0.0322 0.0390 -0.0259 -0.1477 0.2022 0.1089 -0.8143 -0.7415 0.4525 7 FE1 2px 0.0009 0.0008 -0.0059 0.0067 0.0062 0.0001 0.0026 -0.0034 0.0016 0.0014 8 FE1 2px -0.0158 -0.0099 0.1549 -0.1511 -0.0442 0.0071 -0.0203 0.0107 -0.0072 -0.0008 9 FE1 2px 0.0266 0.0234 -0.3624 0.3462 0.0926 -0.0081 0.0565 -0.0217 0.0208 0.0033 10 FE1 2px -0.2542 -0.6224 1.7034 -1.7055 -0.4072 0.3239 -0.3729 0.1670 -0.1899 0.1088 11 FE1 2px -0.0531 -0.0586 0.4921 -0.4171 0.0188 0.5607 -0.0442 0.1598 -0.0798 -0.0056 12 FE1 2pz -0.0012 0.0009 -0.0014 -0.0014 -0.0048 0.0040 0.0058 -0.0208 -0.0277 -0.0605 13 FE1 2pz 0.0892 -0.0459 0.0784 0.0826 0.0396 -0.0371 -0.0109 0.0943 0.0789 0.0423 14 FE1 2pz -0.2519 0.1224 -0.2137 -0.2316 -0.0871 0.0956 -0.0127 -0.2437 -0.2285 -0.1459 15 FE1 2pz 2.1743 -0.6825 0.8022 0.9185 0.6624 -0.3986 0.0238 1.4436 3.0353 0.7703 16 FE1 2pz -0.3932 -0.0509 0.2949 0.4856 0.5589 -0.8877 -0.7561 3.9683 0.9276 -1.2123 17 FE1 3d0 -0.0078 -0.0009 -0.0035 -0.0077 0.0078 0.0078 -0.0729 -0.0044 -0.0302 -0.0022 18 FE1 3d0 -0.0280 0.0094 0.0596 0.0494 -0.0714 -0.0422 0.4430 -0.0080 0.1058 0.0344 19 FE1 3d0 -1.4238 0.3605 -0.6702 -0.3279 0.2621 0.2566 -3.5975 0.2089 -3.3047 -0.6123 20 FE1 3d1+ 0.0075 -0.0049 -0.0075 0.0128 -0.0362 -0.0193 -0.0073 0.0075 0.0051 -0.0005 21 FE1 3d1+ -0.0528 0.0483 0.0160 -0.0259 0.2282 0.0595 0.0155 -0.0491 -0.0278 0.0178 22 FE1 3d1+ 0.3426 0.5870 -1.6452 1.3448 -1.9223 0.0563 0.1443 0.4263 0.2445 0.1739 23 FE1 3d2+ -0.0127 0.0004 -0.0305 0.0131 -0.0690 -0.0257 -0.0122 0.0053 0.0058 0.0027 24 FE1 3d2+ 0.0497 -0.0152 0.1608 -0.0792 0.3890 0.1648 0.0915 -0.0262 -0.0315 -0.0316 25 FE1 3d2+ 0.1961 -0.0302 0.0326 -0.2355 -2.5986 -0.9207 -0.7485 0.2762 0.1719 0.2645 26 FE1 4f0 -0.0281 0.0159 -0.0378 -0.0429 0.0006 -0.0035 0.0175 0.0151 0.0176 -0.0150 27 FE1 4f1+ -0.0004 -0.0050 0.0399 -0.0346 0.0072 -0.0074 -0.0106 -0.0040 -0.0035 0.0060 28 FE1 4f2+ -0.0124 -0.0012 -0.0585 0.0484 0.0034 0.0079 0.0139 0.0025 0.0038 0.0001 29 FE1 4f3+ -0.0541 0.0260 -0.0497 -0.0523 -0.0025 0.0113 -0.0205 -0.0216 -0.0146 -0.0035 30 FE2 1s 0.0321 0.0012 -0.0443 -0.0449 -0.0018 0.0141 -0.0044 -0.0406 0.0202 -0.0081 31 FE2 1s 0.2026 0.0069 -0.2817 -0.2873 -0.0184 0.1026 -0.0193 -0.3659 0.1791 0.0449 32 FE2 1s -0.3398 -0.0204 0.5084 0.5298 -0.0033 -0.1617 0.0776 0.5592 -0.3601 -0.0548 33 FE2 1s 0.8894 -0.3380 0.1583 0.0005 -0.3642 0.0197 1.6334 -0.7864 1.4283 -0.2601 34 FE2 1s -3.6252 0.6529 -0.1870 0.5671 2.8031 -3.2596 -6.5125 15.5992 -0.6917 -0.5322 35 FE2 1s 0.1591 -0.0453 -0.0148 0.0409 0.1586 -0.2066 -0.1226 0.7190 0.7768 0.3206 36 FE2 2px -0.0043 -0.0078 0.0004 -0.0033 -0.0034 0.0084 -0.0014 0.0028 -0.0014 0.0006 37 FE2 2px 0.0868 0.1786 -0.0035 0.0502 0.0358 -0.0431 0.0117 -0.0108 0.0030 0.0009 38 FE2 2px -0.1765 -0.4042 0.0023 -0.1091 -0.0845 0.0948 -0.0260 0.0279 -0.0095 0.0001 39 FE2 2px 0.6784 1.7865 -0.4579 0.8799 0.5292 -0.2280 0.3085 -0.1387 0.0964 -0.0077 40 FE2 2px 0.3309 0.3912 -0.0462 0.1785 0.4705 0.1847 0.1926 -0.0478 -0.0154 -0.0424 41 FE2 2pz 0.0000 0.0000 0.0022 0.0019 -0.0042 0.0032 0.0091 -0.0301 -0.0319 0.0627 42 FE2 2pz 0.0289 0.0123 -0.0825 -0.0779 0.0424 -0.0121 -0.0700 0.0946 0.0829 -0.0399 43 FE2 2pz -0.0788 -0.0347 0.2296 0.2250 -0.1058 0.0190 0.1916 -0.2207 -0.2413 0.1479 44 FE2 2pz 1.2691 -0.1180 -0.7853 -0.8590 0.6465 -0.2799 -0.3142 1.7746 2.7569 -0.8565 45 FE2 2pz -0.3571 0.0768 -0.2767 -0.1133 0.7911 -0.7359 -1.6809 3.3523 1.2235 1.2505 46 FE2 3d0 -0.0199 0.0102 -0.0131 -0.0115 -0.0059 0.0220 -0.0189 -0.0385 0.0525 -0.0072 47 FE2 3d0 0.1914 -0.0777 0.0769 0.0738 0.0474 -0.1340 0.1168 0.2570 -0.2413 0.0481 48 FE2 3d0 0.2230 0.2125 -0.6352 -0.7462 0.0099 0.9942 -0.4935 -1.9853 4.3096 -0.5244 49 FE2 3d1+ 0.0185 0.0160 0.0048 0.0005 -0.0127 0.0332 0.0016 0.0088 0.0040 0.0034 50 FE2 3d1+ -0.1030 -0.0522 -0.0471 0.0236 0.0951 -0.1444 0.0073 -0.0411 -0.0187 -0.0225 51 FE2 3d1+ 0.7723 1.8418 -0.1603 0.5420 -0.8285 1.1797 0.1571 0.4591 0.0406 0.1097 52 FE2 3d2+ -0.0071 -0.0248 -0.0155 0.0081 0.0163 -0.0739 -0.0063 -0.0260 0.0056 -0.0039 53 FE2 3d2+ 0.0340 0.1323 0.0661 -0.0290 -0.0871 0.4237 0.0424 0.1469 -0.0330 0.0191 54 FE2 3d2+ -0.2289 0.0058 -0.2568 0.2712 1.0276 -2.5655 -0.1809 -0.8722 0.1596 -0.1497 55 FE2 4f0 0.0139 -0.0105 0.0338 0.0376 -0.0002 -0.0002 0.0009 -0.0015 0.0272 0.0112 56 FE2 4f1+ 0.0069 0.0325 0.0006 0.0080 -0.0034 -0.0041 0.0001 0.0005 0.0021 0.0019 57 FE2 4f2+ 0.0114 0.0549 0.0111 0.0036 0.0101 -0.0033 0.0008 -0.0026 -0.0006 -0.0019 58 FE2 4f3+ 0.0095 0.0097 -0.0477 -0.0501 0.0133 0.0052 -0.0302 0.0025 0.0159 -0.0043 59 H1 1s 0.1126 0.0040 0.1553 0.0558 -0.1556 -0.3934 0.1531 0.0467 -0.0277 0.0418 60 H1 1s 0.3145 0.2290 0.1909 -0.0885 0.2996 0.2690 0.0792 -0.0107 -0.0562 0.3054 61 H23 1s 0.3074 -0.1902 0.1924 0.2469 0.1048 0.1325 0.6118 0.2606 -0.1580 -0.0857 62 H23 1s -0.0206 -0.0998 -0.3462 0.1409 -0.0658 -0.2471 -0.1429 -0.1733 0.1087 1.2239 63 O1 1s -0.0954 -0.7548 -0.0820 1.0014 -0.0648 0.4052 0.1030 0.0425 0.0416 -0.1195 64 O1 1s -0.1829 -1.7949 -0.2862 2.3333 -0.1945 0.8226 0.4676 0.2046 0.0657 -0.2384 65 O1 2px 0.0857 -0.0185 0.1255 0.1134 -0.0351 -0.0951 0.0832 0.0204 -0.0019 0.0400 66 O1 2px -0.4642 0.2445 -0.5797 -0.7577 0.1862 0.4795 -0.5209 -0.1292 0.0335 -0.2605 67 O1 2px -0.5389 -0.3517 -0.2386 0.3487 -0.2208 0.2419 -0.0962 0.0614 0.1503 -0.6712 68 O1 2pz -0.1078 -0.0975 0.1035 -0.0538 -0.0255 -0.0427 -0.0106 0.0309 -0.0598 0.0118 69 O1 2pz 0.5496 0.4468 -0.4945 0.3680 0.1595 0.1239 0.0771 -0.1521 0.2781 -0.0541 70 O1 2pz -1.3451 0.0063 0.0719 0.6682 2.1793 -1.9136 -1.3826 2.3881 -2.7801 -0.0895 71 O1 3d0 -0.0118 0.0167 -0.0667 -0.0689 0.0439 0.0547 -0.0095 -0.0145 -0.0020 0.0039 72 O1 3d1+ -0.1088 -0.0438 0.0635 -0.0785 -0.0382 0.0404 -0.0192 -0.0335 -0.0454 -0.0007 73 O1 3d2+ 0.0061 0.0114 0.0181 -0.0020 0.0598 0.0973 -0.0129 -0.0162 -0.0006 0.0277 74 O23 1s 0.4305 0.2261 1.7583 0.8560 -0.1521 -0.3379 -0.3096 -0.1820 0.0783 -0.2626 75 O23 1s 1.1620 0.5428 4.1070 1.8595 -0.2965 -0.8980 -0.3006 -0.2217 0.0579 -0.6231 76 O23 2px -0.1115 0.0988 -0.0391 -0.1613 0.0067 -0.0778 -0.1329 -0.0681 0.0147 -0.0549 77 O23 2px 0.5342 -0.4984 0.3516 0.8778 -0.1415 0.0223 0.6728 0.2930 -0.0784 0.3404 78 O23 2px -0.4373 -0.8327 -1.2912 0.5098 -1.3255 -2.9424 -0.4714 -0.5634 0.2877 0.9064 79 O23 2py -0.0762 0.0502 -0.2122 -0.2098 -0.0083 0.0419 -0.1702 -0.0386 0.0248 -0.0306 80 O23 2py 0.6754 -0.2300 1.3816 1.1298 0.1240 -0.1091 1.0361 0.2952 -0.1735 0.3199 81 O23 2py 0.6502 0.1910 -0.0517 -0.3538 0.9625 1.7321 0.7744 0.3594 -0.3126 1.7726 82 O23 2pz -0.3873 0.1997 -0.0287 0.1396 -0.0247 0.0114 0.0317 0.1043 -0.1106 0.0277 83 O23 2pz 1.4842 -0.8876 0.2505 -0.5944 0.0710 -0.0361 -0.1630 -0.4167 0.4959 -0.1173 84 O23 2pz -3.9102 0.8800 0.3673 0.5424 -1.1724 -0.2963 -3.5386 7.0171 -5.6735 0.5172 85 O23 3d2- -0.0429 -0.1123 -0.1377 0.0874 -0.0869 -0.1200 -0.0624 -0.0465 0.0327 0.0628 86 O23 3d1- 0.0609 -0.1260 0.0779 -0.0752 0.0982 -0.0589 0.0094 0.0574 0.0691 -0.0099 87 O23 3d0 0.0201 0.0485 -0.1422 -0.1408 -0.0112 -0.0370 -0.0384 -0.0331 0.0056 0.0206 88 O23 3d1+ 0.1011 0.0530 -0.0279 0.0373 -0.1623 0.0860 -0.0143 0.1108 0.0477 0.0172 89 O23 3d2+ -0.0764 -0.1889 -0.2033 0.1203 -0.0643 -0.0767 0.0307 0.0104 0.0133 -0.0292 90 N12 1s 0.0203 0.0223 -0.0636 0.0007 -0.0193 0.0497 0.0614 -0.1747 -0.0965 -0.6296 91 N12 2px 0.0128 0.0141 -0.3740 0.4932 0.4473 0.2316 0.0053 -0.0487 -0.0334 0.0051 92 N12 2px -0.4076 -0.0245 0.0335 0.0376 1.1915 0.3682 -0.4211 0.1622 -0.3491 -0.1075 93 N12 2py 0.4061 -0.0671 0.1309 0.0819 -0.2972 0.0145 -0.2897 -0.0361 -0.0355 -0.1041 94 N12 2py 0.0704 0.0338 -0.0089 -0.0518 -0.8610 -0.2979 -1.2494 0.6000 -0.3465 0.2164 95 N12 2pz -0.3424 0.0462 0.0329 -0.3185 0.0226 -0.0872 0.5239 -0.0487 0.1880 -0.1743 96 N12 2pz -0.4686 -0.0462 0.4992 -0.4115 0.4149 -0.4023 0.8305 0.5201 0.3758 0.7469 97 N3 1s 0.0056 -0.0122 0.0303 -0.0460 0.0062 -0.0108 0.0029 -0.0789 -0.0470 -0.2701 98 N3 2px -0.0629 0.0977 -0.1384 -0.1254 -0.2819 0.0772 0.2172 -0.0413 -0.0312 -0.1794 99 N3 2px 0.1202 0.0425 0.0392 -0.1345 -0.5097 -0.0104 0.4232 -0.1874 0.2098 0.3004 100 N3 2pz 0.0065 0.0210 0.0180 -0.1013 -0.1059 -0.0222 0.0709 -0.1078 0.0032 -0.1965 101 N3 2pz -0.0373 0.1653 -0.3256 0.2849 -0.4345 0.0980 0.4887 0.5569 0.2773 0.5999 102 N45 1s -0.0417 -0.0209 -0.0192 -0.0438 0.0414 0.0063 -0.0791 0.2088 0.0933 -0.4739 103 N45 2px -0.1433 -0.5827 0.1088 -0.0268 -0.2014 0.4009 -0.0111 0.0901 0.0710 0.0122 104 N45 2px 0.1573 -0.0174 0.0517 -0.0434 -0.4710 1.0948 0.1043 -0.2999 0.3902 0.0259 105 N45 2py -0.3407 0.0912 0.1940 0.1780 0.1405 -0.1508 -0.0321 -0.1636 0.0551 -0.0838 106 N45 2py -0.3353 0.0765 -0.0469 0.0170 0.3203 -0.5976 -0.0203 -1.2008 0.8288 0.0629 107 N45 2pz -0.3628 -0.2091 0.2671 0.1612 0.0049 0.0481 -0.0035 -0.3613 0.2737 0.1069 108 N45 2pz -0.8705 -0.3372 0.1075 -0.0308 0.3102 0.0349 -0.5026 0.1022 0.6771 -0.6156 109 N6 1s 0.0079 0.0418 -0.0224 0.0031 0.0148 -0.0382 -0.0340 0.1082 0.0397 -0.2678 110 N6 2px 0.1167 -0.2824 -0.0824 -0.1715 0.1148 -0.0204 0.0385 0.0101 -0.0694 0.0090 111 N6 2px 0.0906 -0.0460 -0.0039 0.0530 0.2725 -0.5241 -0.0352 0.4055 -0.3855 -0.0221 112 N6 2pz -0.1432 0.2791 0.0810 0.1851 -0.1495 0.1220 -0.0131 -0.0866 0.1552 0.0970 113 N6 2pz -0.2158 0.6252 0.0123 0.1725 -0.2898 0.3137 -0.2664 0.1534 0.3579 -0.3209 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0002 0.0004 0.0000 0.0070 -0.0106 -0.0029 0.0050 -0.0013 0.0041 0.0139 2 FE1 1s 0.0365 -0.0235 0.0375 -0.1415 0.0131 -0.0026 -0.0295 0.0161 -0.0380 -0.0512 3 FE1 1s -0.0680 0.0441 -0.0727 0.2676 -0.0174 0.0149 0.0750 -0.0400 0.0861 0.1274 4 FE1 1s 0.1984 -0.0748 0.1810 -0.4963 -0.5995 -0.2767 -0.6080 0.2057 -0.9201 -0.5392 5 FE1 1s -1.1932 0.2683 -1.2901 5.8695 0.7305 -1.4527 -0.8189 0.9169 4.5433 1.3105 6 FE1 1s 0.0057 -0.0962 0.0352 0.0239 0.4676 -0.0233 -0.0359 0.1398 0.2591 -0.0833 7 FE1 2px -0.0226 0.0149 0.0221 -0.0043 0.0070 -0.0491 0.0167 0.0335 0.0020 0.0926 8 FE1 2px -0.0004 -0.0046 -0.0130 0.0000 -0.0018 -0.0009 0.0016 0.0033 0.0015 0.0225 9 FE1 2px -0.0178 0.0218 0.0628 -0.0046 0.0143 -0.0573 0.0246 0.0363 -0.0059 0.0616 10 FE1 2px -0.2130 -0.1814 -0.6586 0.0026 -0.1193 -0.0052 -0.1411 -0.2199 0.0756 -0.3032 11 FE1 2px 0.5159 -0.1076 0.2483 0.0817 0.0343 0.2476 -0.0040 -0.0650 -0.1403 -0.0917 12 FE1 2pz -0.0074 0.0002 -0.0014 0.0302 -0.0570 -0.0213 -0.0031 0.0102 0.0442 -0.0016 13 FE1 2pz 0.0038 0.0065 -0.0004 0.0050 -0.0009 0.0076 0.0129 -0.0010 0.0101 0.0027 14 FE1 2pz -0.0188 -0.0186 -0.0023 0.0165 -0.0623 -0.0507 -0.0491 0.0170 0.0277 -0.0103 15 FE1 2pz 0.2252 0.2601 0.1161 -0.1935 0.6175 0.4262 0.5267 -0.0709 0.2088 -0.1180 16 FE1 2pz 0.0069 0.2327 0.0666 -0.5389 -1.1040 0.3533 0.6398 -0.5424 -0.6681 0.2386 17 FE1 3d0 -0.0004 0.0013 -0.0043 0.0096 -0.0046 0.0026 -0.0018 -0.0022 -0.0061 0.0012 18 FE1 3d0 -0.0020 -0.0011 0.0199 -0.0379 0.0244 -0.0403 -0.0209 0.0253 0.0582 -0.0222 19 FE1 3d0 0.1647 -0.4348 0.0330 -0.5342 -0.3253 1.0820 1.0025 -0.5741 -1.7087 0.5108 20 FE1 3d1+ 0.0211 -0.0054 0.0091 0.0012 0.0019 -0.0015 0.0044 -0.0032 -0.0017 -0.0059 21 FE1 3d1+ -0.1477 0.0309 -0.0492 -0.0048 -0.0157 -0.0004 -0.0537 0.0533 0.0245 0.0693 22 FE1 3d1+ 0.2688 -0.3533 0.4230 0.0463 0.1764 -0.3993 -0.0349 -0.9749 0.0089 0.5211 23 FE1 3d2+ -0.0151 0.0109 0.0004 -0.0064 0.0030 -0.0075 -0.0009 0.0010 0.0013 0.0077 24 FE1 3d2+ 0.1082 -0.0469 0.0090 0.0316 -0.0138 0.0433 0.0441 0.0230 -0.0223 -0.0786 25 FE1 3d2+ -0.3401 -0.0638 -0.2811 -0.0798 0.0826 0.1982 -0.6432 -1.3099 0.1706 0.2628 26 FE1 4f0 -0.0022 0.0016 -0.0003 0.0043 -0.0080 -0.0078 -0.0055 0.0015 0.0051 0.0010 27 FE1 4f1+ -0.0152 -0.0113 -0.0177 0.0028 -0.0025 0.0020 -0.0061 -0.0096 0.0018 0.0079 28 FE1 4f2+ 0.0010 -0.0088 0.0065 0.0025 0.0011 -0.0032 0.0078 -0.0049 -0.0029 -0.0026 29 FE1 4f3+ -0.0007 -0.0034 -0.0011 0.0009 0.0013 0.0023 0.0030 -0.0031 -0.0039 0.0043 30 FE2 1s -0.0016 0.0017 -0.0001 0.0013 -0.0194 -0.0017 0.0057 -0.0056 0.0009 0.0022 31 FE2 1s 0.0005 0.0053 -0.0241 0.0880 0.0459 -0.0209 -0.0479 0.0210 0.0049 -0.0019 32 FE2 1s 0.0003 -0.0123 0.0476 -0.1738 -0.0841 0.0512 0.1128 -0.0478 0.0010 0.0099 33 FE2 1s -0.1180 0.1625 -0.1404 0.7674 -0.2802 -0.8338 -1.0315 0.4363 0.6632 -0.2555 34 FE2 1s 0.8707 -0.0924 1.0723 -5.0245 -2.5603 1.2768 1.1064 -1.2285 -4.0486 -0.6294 35 FE2 1s 0.1122 0.0617 0.0261 -0.3203 0.1151 0.1558 0.0365 -0.0911 -0.4107 -0.0758 36 FE2 2px -0.0198 0.0244 0.0046 -0.0106 0.0073 -0.0303 0.0206 -0.0121 0.0014 -0.0447 37 FE2 2px 0.0002 -0.0096 0.0080 0.0035 0.0000 -0.0036 0.0054 -0.0011 0.0010 -0.0138 38 FE2 2px -0.0222 0.0454 -0.0241 -0.0212 0.0084 -0.0303 0.0137 -0.0136 -0.0025 -0.0239 39 FE2 2px 0.0192 -0.3227 0.3219 0.1634 -0.0312 -0.0480 0.1887 0.0890 -0.0482 0.0961 40 FE2 2px 0.1385 0.1702 -0.2944 -0.0865 0.0380 -0.1239 0.0089 0.1978 0.1267 0.0195 41 FE2 2pz 0.0049 -0.0054 0.0041 -0.0181 0.0702 0.0108 0.0027 0.0173 0.0422 -0.0199 42 FE2 2pz -0.0007 0.0027 -0.0022 0.0068 0.0091 -0.0046 -0.0092 0.0047 0.0023 -0.0086 43 FE2 2pz 0.0051 -0.0131 0.0112 -0.0382 0.0578 0.0271 0.0347 0.0078 0.0557 -0.0008 44 FE2 2pz -0.0405 0.2454 -0.0426 0.2961 -0.5574 -0.4243 -0.4066 0.0280 0.1095 -0.0858 45 FE2 2pz 0.4150 0.0276 0.2375 -1.3680 0.3057 0.2155 -0.3239 -0.0622 -1.4470 -0.5700 46 FE2 3d0 0.0013 -0.0002 0.0015 -0.0052 -0.0096 -0.0027 -0.0008 0.0005 0.0065 -0.0009 47 FE2 3d0 -0.0018 0.0034 -0.0057 0.0172 0.0415 0.0154 -0.0006 -0.0032 -0.0820 -0.0033 48 FE2 3d0 -0.1475 0.2698 -0.0944 0.6925 0.0826 -0.2137 0.2064 0.1187 2.5714 0.2144 49 FE2 3d1+ -0.0158 -0.0020 0.0152 0.0020 0.0007 0.0006 -0.0015 -0.0047 0.0018 -0.0004 50 FE2 3d1+ 0.1019 -0.0058 -0.0846 -0.0057 -0.0098 0.0042 0.0193 0.0603 -0.0132 -0.0078 51 FE2 3d1+ -0.0287 0.2336 0.6980 -0.0751 0.2339 -0.4494 -0.0223 -0.8685 -0.0424 0.5225 52 FE2 3d2+ -0.0122 0.0077 0.0112 0.0025 -0.0010 0.0011 0.0018 0.0004 0.0019 -0.0055 53 FE2 3d2+ 0.0787 -0.0330 -0.0593 -0.0194 0.0108 -0.0295 0.0055 -0.0162 -0.0146 0.0390 54 FE2 3d2+ -0.2511 -0.2851 0.1227 0.2938 -0.2824 0.8699 -0.2830 0.9943 0.1558 -0.3441 55 FE2 4f0 0.0011 0.0014 -0.0011 0.0002 0.0047 0.0013 0.0005 0.0003 0.0023 -0.0001 56 FE2 4f1+ -0.0064 -0.0140 0.0036 0.0056 -0.0022 0.0061 0.0020 0.0058 -0.0002 -0.0044 57 FE2 4f2+ 0.0059 0.0083 0.0103 -0.0004 0.0021 -0.0003 -0.0033 -0.0066 0.0000 0.0011 58 FE2 4f3+ 0.0002 -0.0002 0.0004 -0.0019 0.0010 0.0028 0.0045 -0.0006 0.0076 0.0011 59 H1 1s -0.4284 -0.0464 -0.0320 0.0668 -0.1296 -0.3040 0.1109 0.0671 -0.0536 -0.0814 60 H1 1s 1.7691 0.2630 0.1876 -0.3409 0.7131 1.6025 -0.7174 -0.3167 0.2759 0.4944 61 H23 1s 0.3848 0.0826 -0.0053 0.0986 -0.2524 0.0268 -0.4605 0.0203 0.0694 0.0518 62 H23 1s -1.5577 -0.3178 0.0300 -0.5662 1.3967 -0.2840 2.4230 -0.0673 -0.5430 -0.3987 63 O1 1s 0.0032 -0.0083 0.0072 0.0010 0.0042 -0.1063 0.2824 -0.0005 0.0478 0.0821 64 O1 1s -0.2176 -0.0760 -0.0043 0.0393 -0.0631 -0.5704 0.8674 0.0792 0.0397 0.1512 65 O1 2px -0.0360 -0.0031 0.0050 -0.0013 0.0080 0.0172 0.0063 -0.0050 0.0087 0.0125 66 O1 2px 0.0543 -0.0308 -0.0489 0.0410 -0.1244 -0.1980 0.0081 0.0458 -0.0685 -0.1199 67 O1 2px -1.9380 -0.3290 -0.1746 0.3831 -0.8135 -1.7475 1.1252 0.2439 -0.1897 -0.3519 68 O1 2pz -0.0132 0.0025 -0.0152 -0.0206 -0.0012 -0.0063 -0.0026 -0.0257 0.0103 -0.0307 69 O1 2pz 0.0593 -0.0167 0.0994 0.1470 0.0179 0.0396 0.0315 0.1614 -0.1274 0.2503 70 O1 2pz 0.0666 -0.2562 0.2948 -1.2227 -0.4931 0.6289 0.5426 0.2076 -1.3402 -1.0564 71 O1 3d0 -0.0171 0.0332 0.0172 -0.0129 0.0113 -0.0332 0.0197 0.0108 -0.0061 0.0022 72 O1 3d1+ 0.0105 -0.0053 0.0021 -0.0002 0.0010 0.0103 -0.0031 0.0072 0.0033 -0.0052 73 O1 3d2+ -0.0018 0.0197 0.0089 -0.0124 0.0236 0.0056 0.0050 0.0002 0.0004 0.0034 74 O23 1s -0.0165 0.0113 -0.0173 0.0737 -0.0785 0.3575 0.1008 -0.1234 0.2311 0.0936 75 O23 1s 0.1541 0.1016 -0.0439 0.2537 -0.3813 0.9717 -0.1976 -0.3143 0.6423 0.2734 76 O23 2px 0.0218 0.0296 0.0125 0.0013 -0.0108 0.0064 -0.0236 0.0027 0.0002 -0.0071 77 O23 2px -0.1284 -0.1959 -0.0821 -0.0072 0.1215 0.0210 0.2132 -0.0315 -0.0169 0.0086 78 O23 2px -1.3083 -0.0733 0.1074 -0.3081 0.6692 0.0032 0.7616 -0.1493 -0.2844 -0.4354 79 O23 2py -0.0568 -0.0362 -0.0085 0.0083 -0.0134 -0.0183 -0.0359 0.0037 -0.0080 0.0032 80 O23 2py 0.1658 0.1601 0.0462 -0.0916 0.2060 0.0818 0.3671 -0.0220 -0.0067 -0.0584 81 O23 2py -1.1431 -0.3725 0.0127 -0.6390 1.4557 -0.8508 2.1173 0.1903 -0.9033 -0.4771 82 O23 2pz 0.0147 -0.0113 0.0310 -0.0395 0.0010 -0.0108 -0.0081 0.0297 0.0136 0.0174 83 O23 2pz -0.0754 0.0645 -0.2186 0.2666 0.0145 0.0790 0.0413 -0.2228 -0.1783 -0.1124 84 O23 2pz 0.6554 -0.5515 0.6160 -2.9620 -0.5339 0.7340 0.3769 -1.0004 -3.0118 0.5547 85 O23 3d2- -0.0053 -0.0381 -0.0089 -0.0081 0.0377 0.0169 0.0204 -0.0040 -0.0038 -0.0037 86 O23 3d1- 0.0144 0.0021 0.0029 0.0073 -0.0121 0.0303 0.0070 0.0334 -0.0168 -0.0158 87 O23 3d0 0.0198 -0.0393 -0.0162 0.0059 0.0016 0.0306 -0.0275 -0.0082 0.0042 -0.0025 88 O23 3d1+ 0.0024 0.0070 0.0001 -0.0146 0.0108 -0.0249 -0.0104 -0.0597 -0.0021 0.0255 89 O23 3d2+ -0.0296 -0.0202 -0.0043 0.0131 -0.0262 -0.0145 -0.0025 -0.0002 0.0035 0.0057 90 N12 1s -0.5685 0.0330 -0.2076 -0.9835 0.1835 0.1799 -0.4465 0.1144 -0.0203 -0.0938 91 N12 2px -0.0973 -0.2153 -0.1463 0.0479 -0.0539 0.0687 -0.1834 -0.4670 0.1136 -0.4954 92 N12 2px 0.1959 0.4077 0.2057 -0.2905 0.0549 0.0986 0.5026 1.3410 -0.4731 1.0561 93 N12 2py 0.0576 0.2691 0.1429 -0.1919 0.0260 -0.1502 -0.1174 0.4475 0.0795 -0.1095 94 N12 2py -0.1995 -0.5344 -0.2845 -0.0559 0.0313 0.5110 0.2898 -1.3854 -0.5119 0.3095 95 N12 2pz -0.1346 -0.2025 -0.1212 -0.0900 0.1129 0.2646 0.2362 -0.2477 -0.1901 0.4507 96 N12 2pz 0.1076 0.4314 0.1995 -0.2535 0.0046 -0.7766 -0.9189 0.9032 0.6754 -1.4135 97 N3 1s 0.4097 -0.6711 0.3623 -0.1891 0.0596 -0.4159 0.0300 -0.0620 0.0082 -0.0190 98 N3 2px 0.1596 0.1700 0.0881 0.0252 -0.0092 0.2426 0.2478 0.0240 -0.1348 -0.2927 99 N3 2px -0.4319 -0.2112 -0.2952 0.1096 -0.0115 -0.6419 -0.7195 -0.1398 0.5425 0.6454 100 N3 2pz 0.1202 -0.0390 0.1013 -0.0071 0.0001 0.0581 0.1645 0.0081 -0.0539 -0.1228 101 N3 2pz 0.0282 -0.0805 0.0510 -0.1858 0.1772 -0.3897 -0.5461 -0.0820 0.2056 0.1584 102 N45 1s -0.4275 0.0552 0.5593 0.7049 0.7680 0.0373 -0.4148 -0.0174 -0.1130 0.0090 103 N45 2px -0.0584 -0.3135 -0.1154 0.1407 -0.0702 0.2401 -0.1569 0.3973 -0.1828 0.1289 104 N45 2px 0.0898 0.6092 0.3678 -0.1437 0.3329 -0.6726 0.3048 -1.1851 0.6492 -0.1509 105 N45 2py 0.0676 0.3403 0.1383 0.0036 0.1503 -0.2532 -0.1354 -0.2888 -0.3038 0.0203 106 N45 2py -0.2644 -0.5945 -0.2065 0.3467 -0.1651 0.6495 0.1970 0.9517 1.1616 -0.1104 107 N45 2pz 0.1625 0.2086 -0.0732 -0.0906 -0.1787 -0.2070 -0.2223 -0.0877 -0.5286 0.0852 108 N45 2pz -0.2342 -0.2841 -0.0221 0.0645 -0.0345 0.4706 0.7269 0.2598 1.8798 -0.1397 109 N6 1s 0.3220 -0.0433 -0.7710 0.1724 0.3717 -0.2351 0.0480 0.1531 -0.0467 -0.0652 110 N6 2px 0.0185 0.1362 0.1171 -0.0801 -0.0139 0.0030 0.0344 -0.0717 0.1432 0.1421 111 N6 2px -0.0996 -0.2745 0.0001 0.0572 -0.1164 0.1318 -0.0989 0.1543 -0.5853 -0.3482 112 N6 2pz -0.1094 -0.1943 0.0415 0.0748 -0.1445 0.0590 -0.1044 0.1001 -0.2346 -0.1748 113 N6 2pz 0.0920 0.3362 0.1558 -0.1641 0.1357 -0.1392 0.3425 -0.4082 0.8557 0.5274 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0027 -0.0469 -0.0069 0.0027 -0.0059 -0.0135 0.0021 0.0239 -0.1582 0.8897 2 FE1 1s -0.0015 0.0529 -0.0067 -0.0066 -0.0395 -0.0055 0.0143 0.0184 -0.1502 0.9083 3 FE1 1s 0.0008 -0.1684 0.0039 0.0174 0.0738 -0.0058 -0.0180 -0.0047 0.0862 -0.5641 4 FE1 1s 0.2238 1.5029 -0.0163 -0.0996 -0.2569 0.0534 -0.0165 -0.1474 0.3317 0.4875 5 FE1 1s 0.2225 -0.1942 1.0270 0.2649 -1.1569 -0.1910 -0.5414 1.4006 -8.3479 0.2551 6 FE1 1s -0.0522 -0.0437 0.1528 0.0459 -0.0657 0.0049 -0.1497 0.1120 -0.8130 0.0789 7 FE1 2px 0.0048 -0.0164 -0.3177 0.1531 -0.1201 1.1356 -0.2958 0.1728 0.0269 0.0018 8 FE1 2px -0.0039 -0.0074 -0.2128 0.1036 -0.0819 0.7824 -0.2045 0.1317 0.0213 0.0014 9 FE1 2px 0.0199 0.0001 0.1209 -0.0576 0.0471 -0.4675 0.1233 -0.1069 -0.0173 -0.0008 10 FE1 2px -0.1693 -0.1258 0.6232 -0.0305 -0.0365 0.5284 -0.1987 0.2941 0.1089 -0.0035 11 FE1 2px 0.0945 0.4274 -1.1632 0.6533 0.0837 -0.6972 0.2335 3.2271 0.2638 -0.0485 12 FE1 2pz 0.0005 0.0234 -0.0288 0.2212 1.1344 -0.0273 -0.4491 -0.0650 0.0717 -0.0085 13 FE1 2pz -0.0005 0.0051 -0.0201 0.1521 0.7848 -0.0193 -0.3149 -0.0483 0.0570 -0.0136 14 FE1 2pz 0.0025 0.0192 0.0130 -0.0920 -0.4822 0.0109 0.1942 0.0360 -0.0510 0.0261 15 FE1 2pz -0.1475 -0.3172 0.0156 0.1473 0.7552 0.0845 0.0049 -0.0714 0.1938 -0.0535 16 FE1 2pz -0.0548 -0.9135 -0.5156 -0.1614 0.1599 -0.0424 0.4014 -0.4586 3.8723 -0.2366 17 FE1 3d0 0.0018 0.0034 0.0011 0.0008 0.0043 0.0011 0.0000 -0.0009 0.0004 0.0013 18 FE1 3d0 -0.0206 -0.0554 -0.0099 -0.0059 -0.0322 -0.0168 -0.0300 0.0115 -0.0094 -0.0242 19 FE1 3d0 0.4154 1.1629 0.0080 -0.0902 -0.2039 0.0879 0.0982 -0.2519 0.2294 0.0556 20 FE1 3d1+ -0.0024 0.0035 -0.0038 -0.0026 0.0010 -0.0016 0.0008 0.0041 0.0003 0.0001 21 FE1 3d1+ 0.0354 -0.0384 0.0068 0.0206 -0.0070 0.0088 -0.0036 -0.0283 -0.0051 -0.0012 22 FE1 3d1+ -0.3301 0.0825 0.0653 -0.0313 0.0019 -0.0625 0.0214 -0.6105 -0.0606 0.0082 23 FE1 3d2+ -0.0032 -0.0017 -0.0006 -0.0009 0.0002 0.0007 -0.0001 -0.0037 -0.0012 0.0000 24 FE1 3d2+ 0.0227 0.0190 0.0115 -0.0041 -0.0005 -0.0027 0.0003 0.0131 0.0091 0.0006 25 FE1 3d2+ -0.4682 0.1388 -0.4445 0.1819 0.0418 -0.0954 0.0437 0.8075 -0.0077 -0.0122 26 FE1 4f0 0.0004 0.0012 0.0000 0.0012 0.0050 0.0006 0.0038 0.0005 0.0019 0.0051 27 FE1 4f1+ 0.0012 -0.0016 0.0038 -0.0025 0.0002 0.0005 -0.0002 0.0001 -0.0003 -0.0001 28 FE1 4f2+ -0.0008 0.0032 -0.0004 0.0024 -0.0001 -0.0022 0.0007 0.0032 0.0005 0.0000 29 FE1 4f3+ 0.0008 -0.0019 -0.0010 -0.0006 -0.0031 -0.0004 0.0015 0.0001 0.0020 0.0026 30 FE2 1s -0.0058 -0.0437 -0.0106 0.0021 0.0090 -0.0036 0.0103 0.0165 0.1319 1.4697 31 FE2 1s 0.0158 0.0375 0.0028 0.0063 0.0208 0.0110 0.0438 0.0125 0.1235 1.5164 32 FE2 1s -0.0395 -0.1268 -0.0188 -0.0111 -0.0378 -0.0268 -0.0718 -0.0021 -0.0698 -0.9588 33 FE2 1s 0.1697 1.1472 0.1504 0.0685 0.1634 0.0911 0.1258 0.0496 -0.3529 0.8691 34 FE2 1s 0.0180 0.4806 -1.0430 -0.2810 0.9965 0.2200 0.9453 -1.3243 8.6912 -0.7246 35 FE2 1s -0.0371 -0.1349 -0.0947 -0.0434 0.1040 0.0075 0.0307 -0.1869 0.5157 -0.0206 36 FE2 2px 0.0850 -0.0145 -0.0959 1.1627 -0.2430 -0.1557 0.0199 -0.3210 0.0008 0.0015 37 FE2 2px 0.0238 -0.0039 -0.0699 0.7945 -0.1671 -0.1105 0.0151 -0.2401 0.0002 0.0013 38 FE2 2px 0.0564 -0.0107 0.0549 -0.4627 0.0991 0.0751 -0.0128 0.1804 0.0014 -0.0013 39 FE2 2px -0.5187 0.0727 0.5177 0.2993 -0.1027 -0.0540 -0.0285 -0.6288 0.0354 0.0107 40 FE2 2px 0.1523 -0.0128 -2.4683 -0.7794 0.0876 -0.2100 0.2817 -2.3911 -0.5282 0.0268 41 FE2 2pz -0.0171 -0.0155 0.0790 0.1179 0.4241 0.3411 1.1077 -0.0151 0.0645 0.0055 42 FE2 2pz -0.0057 -0.0001 0.0536 0.0809 0.2917 0.2374 0.7731 -0.0115 0.0532 0.0160 43 FE2 2pz -0.0078 -0.0235 -0.0312 -0.0490 -0.1805 -0.1481 -0.4825 0.0104 -0.0517 -0.0416 44 FE2 2pz 0.0191 0.2644 0.0553 0.1196 0.5164 0.2023 0.5663 -0.0252 0.1953 0.2405 45 FE2 2pz 0.0879 0.7262 -0.3836 -0.1731 0.2882 0.0200 0.0545 -0.6503 3.9747 -0.0601 46 FE2 3d0 0.0000 0.0025 -0.0008 -0.0006 -0.0026 -0.0014 -0.0030 0.0006 -0.0013 -0.0032 47 FE2 3d0 -0.0028 -0.0404 -0.0026 0.0085 0.0436 0.0056 0.0038 -0.0039 0.0047 0.0032 48 FE2 3d0 0.0055 0.5865 0.1735 0.0473 0.0447 0.0453 0.1763 0.0695 -0.0262 0.2109 49 FE2 3d1+ 0.0043 -0.0004 0.0016 0.0012 -0.0004 0.0033 -0.0010 0.0013 0.0001 0.0001 50 FE2 3d1+ -0.0323 0.0019 0.0000 -0.0171 0.0030 -0.0202 0.0062 -0.0207 -0.0001 0.0000 51 FE2 3d1+ -0.3369 0.1972 -0.5074 -0.0286 0.0165 -0.1836 0.0945 -0.5284 -0.0902 0.0065 52 FE2 3d2+ 0.0017 -0.0004 0.0029 0.0014 -0.0004 -0.0001 -0.0001 0.0028 -0.0003 0.0000 53 FE2 3d2+ -0.0114 0.0082 -0.0107 -0.0124 0.0037 -0.0049 0.0021 -0.0117 0.0029 0.0002 54 FE2 3d2+ -0.1547 -0.1224 -0.5958 -0.0840 -0.0268 -0.0460 0.0614 -0.6489 -0.1423 0.0070 55 FE2 4f0 -0.0012 -0.0023 0.0003 0.0010 0.0045 0.0001 -0.0010 -0.0005 0.0021 -0.0032 56 FE2 4f1+ 0.0021 -0.0003 0.0027 0.0006 -0.0002 -0.0016 0.0003 -0.0015 0.0003 0.0000 57 FE2 4f2+ -0.0019 0.0013 0.0012 0.0022 -0.0003 -0.0021 0.0003 0.0020 0.0009 0.0000 58 FE2 4f3+ -0.0009 -0.0013 0.0002 0.0004 0.0009 0.0009 0.0030 0.0004 -0.0019 0.0034 59 H1 1s -0.1054 0.2556 0.0678 0.0195 -0.0202 0.0301 0.0056 -0.0094 0.0121 0.0032 60 H1 1s 0.6206 -1.5979 -1.1267 0.0352 0.1213 -0.2467 -0.0012 0.2228 -0.1529 -0.1535 61 H23 1s 0.2384 0.3889 -0.0219 -0.0285 -0.0164 0.0013 0.0408 -0.0227 0.0097 0.0056 62 H23 1s -1.4694 -2.6144 0.8202 0.0264 0.1247 0.0134 -0.3621 -0.0010 0.0007 -0.2877 63 O1 1s 0.1345 0.0653 0.2120 -0.0229 -0.0040 0.0279 -0.0253 -0.0379 0.0186 -0.0487 64 O1 1s 0.3230 0.3650 0.7669 -0.1047 0.0092 0.0657 -0.1078 -0.1360 0.0772 -0.1334 65 O1 2px 0.0089 -0.0251 -0.0119 0.0224 -0.0076 0.0153 -0.0008 0.0024 -0.0014 -0.0148 66 O1 2px -0.1033 0.3166 0.1384 -0.0702 -0.0153 -0.0029 0.0568 -0.0302 0.0238 0.1491 67 O1 2px -0.5941 1.5009 2.9975 0.0082 -0.2322 0.7082 -0.2031 -0.6504 0.3485 0.2139 68 O1 2pz 0.0106 -0.0020 0.0077 0.0019 0.0050 0.0028 -0.0001 0.0071 -0.0011 -0.0028 69 O1 2pz -0.0772 0.0200 -0.0236 0.0430 0.0121 -0.0598 0.0354 -0.0689 0.0374 0.0251 70 O1 2pz 0.4412 0.0650 -0.3650 -0.3479 0.0665 0.1429 0.0761 -1.7049 0.2738 -0.0702 71 O1 3d0 0.0096 0.0092 -0.0011 -0.0007 -0.0046 0.0013 0.0092 0.0030 0.0000 0.0019 72 O1 3d1+ 0.0001 0.0020 0.0060 0.0046 -0.0038 -0.0050 -0.0037 0.0277 0.0006 -0.0060 73 O1 3d2+ -0.0038 -0.0244 0.0016 0.0037 -0.0010 0.0037 -0.0040 -0.0007 -0.0011 -0.0094 74 O23 1s -0.0707 0.1994 -0.1816 0.0176 -0.0081 -0.0213 0.0076 -0.0001 -0.0165 -0.0989 75 O23 1s -0.0505 0.8371 -0.6643 0.0935 -0.0012 -0.0534 -0.0293 0.0040 -0.0321 -0.2744 76 O23 2px -0.0055 0.0199 0.0144 0.0123 -0.0024 0.0144 -0.0081 -0.0088 -0.0003 0.0149 77 O23 2px -0.0317 -0.2476 -0.1411 -0.0433 0.0469 -0.0987 -0.0277 0.0657 -0.0064 -0.1491 78 O23 2px -1.5539 -1.6546 2.7396 0.0966 -0.0240 0.5816 -0.5657 -0.5728 0.0687 -0.1780 79 O23 2py 0.0278 0.0298 -0.0194 0.0196 0.0009 0.0102 -0.0080 0.0046 -0.0030 0.0254 80 O23 2py -0.2879 -0.4272 0.1712 -0.0382 0.0413 -0.0303 -0.1128 -0.0333 0.0193 -0.2543 81 O23 2py -0.8763 -2.4830 1.5252 0.0375 0.1208 0.1879 -0.5225 -0.1661 0.0367 -0.3290 82 O23 2pz -0.0229 0.0024 -0.0089 0.0019 0.0097 -0.0014 0.0035 -0.0047 -0.0018 -0.0054 83 O23 2pz 0.1715 -0.0302 0.0268 -0.0372 0.0434 0.0793 0.0131 0.0329 0.0683 0.0501 84 O23 2pz -0.4033 0.7622 0.0467 0.2561 0.2375 0.0380 0.0931 1.2002 1.1570 -0.2069 85 O23 3d2- -0.0079 -0.0437 0.0185 -0.0072 0.0033 -0.0056 -0.0044 0.0005 -0.0035 -0.0161 86 O23 3d1- 0.0051 0.0037 0.0088 -0.0002 0.0074 0.0083 0.0045 0.0167 0.0085 0.0100 87 O23 3d0 -0.0060 0.0134 0.0068 -0.0015 -0.0097 0.0060 0.0163 -0.0046 0.0004 0.0042 88 O23 3d1+ -0.0093 0.0070 0.0009 0.0149 0.0053 -0.0141 0.0075 0.0190 0.0040 0.0055 89 O23 3d2+ 0.0084 0.0142 0.0409 -0.0058 0.0005 0.0045 -0.0006 -0.0057 0.0000 0.0094 90 N12 1s 0.0320 0.0517 -0.0501 0.0085 -0.0365 -0.0372 0.0228 0.1431 0.1566 -0.0036 91 N12 2px -0.2688 0.0212 -0.1190 0.0333 0.0006 0.0024 -0.0012 0.1195 0.0100 0.0002 92 N12 2px 0.7570 -0.0090 0.6194 -0.1495 0.0308 0.1041 -0.0369 -0.6516 -0.0143 0.0340 93 N12 2py 0.0232 -0.0949 0.0238 -0.0046 0.0054 -0.0036 -0.0116 0.0187 0.0181 0.0023 94 N12 2py -0.1271 0.4648 -0.0600 0.0163 0.0767 0.1090 0.0172 -0.1537 -0.0542 0.0479 95 N12 2pz 0.1666 0.1050 -0.0246 0.0086 0.0153 -0.0164 0.0175 0.0065 0.0971 0.0014 96 N12 2pz -0.4567 -0.4143 0.2268 -0.0399 0.0467 0.1549 -0.1544 -0.1471 -0.5536 0.0304 97 N3 1s -0.0472 -0.0238 0.0195 -0.0334 -0.0346 0.0275 0.0020 -0.1566 0.0846 -0.0018 98 N3 2px -0.0663 0.1354 -0.0272 0.0031 -0.0151 0.0282 0.0011 0.0302 0.0071 0.0006 99 N3 2px 0.0501 -0.4774 0.2173 -0.0520 -0.0409 0.0248 -0.0453 -0.2498 -0.0210 -0.0331 100 N3 2pz -0.0471 0.0205 0.0139 -0.0177 -0.0087 0.0208 -0.0008 -0.0690 0.0565 0.0003 101 N3 2pz -0.0144 -0.0132 -0.1616 0.1163 0.0768 -0.1571 0.0033 0.4007 -0.2781 0.0102 102 N45 1s -0.0355 0.0800 -0.0800 -0.0318 0.0279 0.0006 0.0424 -0.1035 -0.1850 0.0149 103 N45 2px -0.5036 0.0378 -0.1477 0.0127 -0.0065 -0.0211 0.0098 -0.1019 -0.0311 0.0030 104 N45 2px 1.1035 0.0089 0.7580 0.0097 -0.0246 0.0791 -0.1045 0.4454 0.1682 0.0466 105 N45 2py 0.0166 -0.0234 0.0142 -0.0001 0.0107 -0.0064 -0.0055 0.0045 -0.0341 0.0033 106 N45 2py -0.0834 0.1294 0.0832 0.0650 -0.1178 -0.0023 -0.0656 0.0237 0.1467 0.0869 107 N45 2pz -0.2821 -0.0053 0.0100 0.0195 0.0178 -0.0031 0.0165 0.0077 0.0792 -0.0041 108 N45 2pz 0.6402 0.0570 -0.1534 -0.1157 -0.0116 0.0438 0.0734 -0.0856 -0.5081 -0.0240 109 N6 1s 0.0213 0.0320 0.1333 0.0537 0.0023 0.0273 -0.0031 0.1205 -0.0600 0.0059 110 N6 2px -0.2343 0.0742 -0.0611 0.0038 -0.0039 -0.0185 0.0137 -0.0442 0.0141 -0.0017 111 N6 2px 0.4635 -0.2436 0.4024 0.0831 0.0279 0.0906 -0.0270 0.2071 -0.0182 -0.0516 112 N6 2pz 0.3112 -0.0989 -0.0379 -0.0222 0.0124 0.0134 0.0101 -0.0306 0.0238 -0.0019 113 N6 2pz -0.7535 0.2859 0.3127 0.1627 -0.0332 -0.0264 0.0099 0.2161 -0.1587 -0.0139 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.4660 -0.0220 0.0713 2 FE1 1s -1.5330 -0.0285 0.0920 3 FE1 1s 1.0004 0.0323 -0.0849 4 FE1 1s -1.0706 -0.0548 0.4176 5 FE1 1s 1.9882 -3.8593 -7.1137 6 FE1 1s -0.1195 -0.1863 -5.0793 7 FE1 2px -0.0060 0.0039 0.0032 8 FE1 2px -0.0050 0.0035 0.0027 9 FE1 2px 0.0045 -0.0039 -0.0023 10 FE1 2px -0.0150 0.0060 0.0291 11 FE1 2px -0.0179 0.2146 -0.0150 12 FE1 2pz -0.0050 0.0359 0.0028 13 FE1 2pz 0.0065 0.0298 0.0026 14 FE1 2pz -0.0358 -0.0281 -0.0044 15 FE1 2pz 0.4815 0.0584 0.1255 16 FE1 2pz -0.4657 1.4929 3.9260 17 FE1 3d0 0.0097 -0.0005 -0.0007 18 FE1 3d0 -0.0534 0.0096 0.0005 19 FE1 3d0 -0.3902 -0.1347 0.2409 20 FE1 3d1+ -0.0002 0.0003 0.0000 21 FE1 3d1+ 0.0025 -0.0017 0.0009 22 FE1 3d1+ 0.0057 -0.0547 -0.0093 23 FE1 3d2+ 0.0001 -0.0005 -0.0007 24 FE1 3d2+ -0.0014 0.0030 0.0037 25 FE1 3d2+ 0.0004 0.0159 -0.0358 26 FE1 4f0 0.0013 0.0013 -0.0001 27 FE1 4f1+ 0.0003 -0.0004 0.0002 28 FE1 4f2+ -0.0001 0.0001 -0.0001 29 FE1 4f3+ -0.0038 0.0015 0.0007 30 FE2 1s 0.8914 -0.0042 -0.0257 31 FE2 1s 0.9415 -0.0088 -0.0384 32 FE2 1s -0.6246 0.0160 0.0414 33 FE2 1s 0.7239 -0.2469 -0.3842 34 FE2 1s -1.8746 1.8678 7.4915 35 FE2 1s 0.1092 2.1061 4.6934 36 FE2 2px 0.0009 -0.0043 0.0032 37 FE2 2px 0.0008 -0.0038 0.0026 38 FE2 2px -0.0008 0.0042 -0.0018 39 FE2 2px -0.0029 -0.0419 0.0146 40 FE2 2px 0.0464 -0.0802 -0.0406 41 FE2 2pz -0.0092 -0.0091 0.0094 42 FE2 2pz -0.0018 -0.0064 0.0090 43 FE2 2pz -0.0168 0.0014 -0.0130 44 FE2 2pz 0.3853 0.1191 0.1281 45 FE2 2pz -0.5438 1.4422 4.0374 46 FE2 3d0 -0.0096 0.0002 0.0019 47 FE2 3d0 0.0620 0.0086 -0.0115 48 FE2 3d0 0.3113 -0.2141 -0.1131 49 FE2 3d1+ 0.0000 -0.0008 -0.0005 50 FE2 3d1+ 0.0000 0.0037 0.0025 51 FE2 3d1+ 0.0052 -0.0366 -0.0082 52 FE2 3d2+ 0.0002 -0.0003 -0.0005 53 FE2 3d2+ -0.0013 0.0012 0.0032 54 FE2 3d2+ 0.0187 -0.0091 -0.0223 55 FE2 4f0 0.0038 -0.0002 0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0001 57 FE2 4f2+ -0.0001 0.0001 0.0001 58 FE2 4f3+ 0.0016 0.0008 -0.0007 59 H1 1s -0.0018 -0.0092 -0.0007 60 H1 1s 0.0568 0.1461 -0.0443 61 H23 1s -0.0011 -0.0158 -0.0049 62 H23 1s 0.0655 0.2280 -0.0085 63 O1 1s 0.0111 0.0234 -0.0016 64 O1 1s 0.0329 0.0413 0.0016 65 O1 2px 0.0039 -0.0045 -0.0010 66 O1 2px -0.0465 0.0083 0.0133 67 O1 2px -0.0872 -0.4305 0.1299 68 O1 2pz -0.0087 -0.0009 0.0024 69 O1 2pz 0.0984 0.0086 -0.0138 70 O1 2pz -0.3668 0.1165 0.5903 71 O1 3d0 -0.0019 0.0012 -0.0004 72 O1 3d1+ -0.0216 -0.0014 -0.0022 73 O1 3d2+ 0.0026 0.0014 -0.0009 74 O23 1s 0.0261 0.0584 -0.0185 75 O23 1s 0.0820 0.1245 -0.0501 76 O23 2px -0.0036 0.0031 -0.0005 77 O23 2px 0.0432 0.0006 -0.0030 78 O23 2px 0.0325 0.2356 -0.0554 79 O23 2py -0.0057 0.0071 0.0000 80 O23 2py 0.0680 -0.0144 -0.0045 81 O23 2py 0.0670 0.5663 -0.0448 82 O23 2pz -0.0171 -0.0018 0.0049 83 O23 2pz 0.1926 0.0180 -0.0299 84 O23 2pz -0.7838 0.4211 1.1962 85 O23 3d2- 0.0048 0.0024 -0.0023 86 O23 3d1- 0.0362 0.0060 0.0044 87 O23 3d0 -0.0038 0.0013 -0.0003 88 O23 3d1+ 0.0207 0.0020 0.0015 89 O23 3d2+ -0.0020 -0.0038 -0.0006 90 N12 1s -0.0390 0.1111 -0.0043 91 N12 2px -0.0054 0.0258 -0.0182 92 N12 2px -0.0468 -0.1505 0.1263 93 N12 2py -0.0048 0.0390 -0.0269 94 N12 2py -0.0946 -0.2323 0.1732 95 N12 2pz -0.0096 0.0443 0.0104 96 N12 2pz 0.0034 -0.2159 -0.1607 97 N3 1s -0.0189 0.0520 0.0078 98 N3 2px -0.0035 -0.0150 0.0108 99 N3 2px 0.0727 0.0900 -0.0899 100 N3 2pz -0.0082 0.0265 0.0076 101 N3 2pz 0.0095 -0.1060 -0.0958 102 N45 1s 0.0377 0.0556 -0.0250 103 N45 2px 0.0030 0.0233 0.0049 104 N45 2px 0.0257 -0.1458 -0.0315 105 N45 2py 0.0024 0.0372 0.0119 106 N45 2py 0.0664 -0.2299 -0.0749 107 N45 2pz -0.0091 -0.0047 0.0166 108 N45 2pz 0.0274 -0.0448 -0.1919 109 N6 1s 0.0162 0.0307 -0.0127 110 N6 2px -0.0017 -0.0244 -0.0077 111 N6 2px -0.0398 0.1434 0.0493 112 N6 2pz -0.0025 0.0019 0.0106 113 N6 2pz 0.0027 -0.0343 -0.0972 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9879 1.9872 1.9851 1.9736 1.9707 1.9705 1.9661 1.0226 1 FE1 2py 0.0678 0.0319 -0.0057 0.0809 -0.0002 -0.0077 0.0042 0.0133 -0.0061 0.0003 2 FE1 2py 0.4457 0.2099 -0.0372 0.5382 -0.0013 -0.0532 0.0286 0.0919 -0.0421 0.0026 3 FE1 2py 0.2304 0.1076 -0.0024 0.3061 -0.0039 -0.0201 0.0134 0.0440 -0.0162 -0.0026 4 FE1 2py 0.0285 -0.0130 0.0002 -0.0069 0.0343 0.0071 -0.0164 -0.0551 0.0739 -0.0264 5 FE1 2py 0.1353 0.0916 -0.1012 -0.1848 -0.0548 -0.0076 0.0025 0.0024 -0.0195 0.0213 6 FE1 3d2- 0.0102 0.0082 -0.0230 -0.0185 -0.0016 0.0186 0.0117 0.0464 -0.0234 0.2292 7 FE1 3d2- 0.0194 0.0127 -0.0242 -0.0277 -0.0045 0.0185 0.0068 0.0272 -0.0177 0.0770 8 FE1 3d2- 0.0382 -0.0068 -0.0542 -0.0422 0.0703 -0.0489 0.0034 0.0060 0.0065 0.0065 9 FE1 3d1- 0.0116 0.0150 -0.0316 -0.0267 -0.0025 -0.0314 0.0151 0.0489 -0.0128 -0.5749 10 FE1 3d1- 0.0263 0.0221 -0.0364 -0.0411 -0.0052 -0.0230 0.0082 0.0247 -0.0158 -0.1841 11 FE1 3d1- 0.1169 0.0825 -0.0820 -0.1647 -0.0653 0.0027 0.0113 0.0378 -0.0615 0.0585 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0016 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0012 -0.0004 -0.0020 0.0003 0.0000 14 FE1 4f1- -0.0027 -0.0017 0.0007 -0.0033 0.0001 0.0009 -0.0004 -0.0013 -0.0009 0.0002 15 FE2 2py 0.0235 -0.0826 -0.0359 0.0105 -0.0621 -0.0075 0.0002 0.0008 0.0169 -0.0008 16 FE2 2py 0.1548 -0.5464 -0.2386 0.0702 -0.4176 -0.0516 0.0011 0.0057 0.1180 -0.0056 17 FE2 2py 0.0778 -0.2774 -0.1089 0.0368 -0.2223 -0.0164 0.0016 0.0038 0.0409 0.0043 18 FE2 2py 0.0454 -0.0208 -0.0193 -0.0424 0.0491 0.0356 0.0001 0.0312 -0.1429 0.0269 19 FE2 2py 0.0052 -0.1162 -0.0576 0.0447 0.2468 -0.0333 -0.0084 -0.0262 0.0136 -0.0256 20 FE2 3d2- 0.0014 -0.0107 -0.0186 0.0074 0.0401 0.0389 -0.0051 0.0071 0.0941 -0.2214 21 FE2 3d2- -0.0003 -0.0161 -0.0165 0.0097 0.0453 0.0277 -0.0032 0.0019 0.0584 -0.0594 22 FE2 3d2- 0.0638 0.0016 -0.0637 -0.0697 0.0514 0.0088 -0.0031 0.0124 0.0270 0.0058 23 FE2 3d1- 0.0033 0.0168 0.0356 -0.0079 -0.0629 0.0517 -0.0051 -0.0159 -0.1012 -0.6077 24 FE2 3d1- 0.0010 0.0265 0.0337 -0.0099 -0.0746 0.0345 -0.0011 -0.0040 -0.0588 -0.1355 25 FE2 3d1- 0.0313 0.0959 0.0164 -0.0768 -0.1823 0.0546 0.0000 0.0371 -0.0794 0.0670 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0018 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0015 0.0002 0.0010 0.0021 0.0002 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0016 -0.0003 0.0006 29 H23 1s -0.0437 0.0321 -0.1457 0.0428 0.0009 0.0801 -0.0715 -0.2745 -0.1462 0.0003 30 H23 1s -0.0843 0.0127 0.0754 0.0938 -0.1144 0.0382 -0.0320 -0.1049 -0.0651 0.0018 31 O1 2py 0.0273 -0.0160 0.0035 -0.0051 0.0102 0.4672 0.3567 0.0344 0.0617 0.0051 32 O1 2py 0.0130 -0.0126 0.0104 0.0064 -0.0006 0.3860 0.3024 0.0296 0.0560 0.0005 33 O1 2py -0.0827 0.0097 0.0952 0.0869 -0.1107 0.0962 0.0856 0.0078 0.0094 -0.0037 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0013 0.0039 0.0009 0.0010 -0.0007 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0004 -0.0022 -0.0018 -0.0001 -0.0004 0.0010 36 O23 1s 0.2680 -0.1740 0.5152 -0.1466 0.0385 -0.0227 -0.0200 -0.0822 -0.0546 0.0021 37 O23 1s -0.3874 0.2197 -0.5376 0.2394 -0.1306 0.0892 0.0374 0.1762 0.0767 0.0085 38 O23 2px -0.0357 0.0188 0.0310 -0.0111 -0.0133 -0.4442 0.6643 0.0244 0.1349 -0.0127 39 O23 2px -0.0428 0.0219 0.0224 0.0011 -0.0279 -0.3628 0.5561 0.0222 0.1080 -0.0027 40 O23 2px 0.0145 0.0073 -0.0041 -0.0243 0.0031 -0.0877 0.1423 -0.0142 0.0232 0.0115 41 O23 2py -0.0108 0.0036 0.0520 -0.0269 -0.0048 0.0667 -0.2085 0.6600 0.2898 -0.0079 42 O23 2py -0.0506 0.0174 0.0562 0.0160 -0.0553 0.0591 -0.1769 0.5570 0.2429 -0.0012 43 O23 2py -0.1375 0.0181 0.1746 0.1347 -0.1931 0.0297 -0.0578 0.1250 0.0449 0.0122 44 O23 2pz -0.0427 -0.0710 -0.0461 0.0076 0.0276 -0.0312 0.1217 0.3691 -0.6932 0.0601 45 O23 2pz -0.0524 -0.0916 -0.0298 0.0386 0.0669 -0.0375 0.1006 0.2961 -0.5559 0.0524 46 O23 2pz 0.1090 0.1390 -0.0543 -0.1858 -0.2142 0.0506 0.0315 0.1082 -0.1333 0.0694 47 O23 3d2- -0.0095 0.0059 -0.0172 0.0055 -0.0018 0.0066 -0.0076 -0.0121 -0.0068 -0.0006 48 O23 3d1- -0.0018 -0.0051 0.0008 0.0020 0.0041 -0.0005 0.0010 -0.0046 -0.0011 -0.0034 49 O23 3d0 0.0007 -0.0003 0.0082 -0.0019 -0.0014 -0.0021 0.0026 0.0122 0.0126 0.0005 50 O23 3d1+ -0.0018 -0.0040 0.0001 0.0016 0.0028 0.0022 -0.0036 -0.0001 -0.0013 -0.0030 51 O23 3d2+ 0.0044 -0.0029 0.0101 -0.0033 0.0009 -0.0033 -0.0030 0.0117 0.0050 -0.0004 52 N12 1s 0.0742 0.0386 -0.0596 -0.0942 -0.0060 -0.0103 0.0022 0.0052 -0.0079 0.0081 53 N12 2px -0.1852 -0.0948 0.1491 0.2392 0.0123 0.0258 -0.0026 -0.0111 0.0167 -0.0195 54 N12 2px -0.1848 -0.0922 0.1554 0.2392 0.0003 0.0333 -0.0099 -0.0135 0.0158 -0.0365 55 N12 2py -0.3155 -0.1616 0.2553 0.4082 0.0209 0.0428 -0.0106 -0.0218 0.0335 -0.0419 56 N12 2py -0.4000 -0.2042 0.3163 0.5148 0.0287 0.0487 -0.0075 -0.0204 0.0384 -0.0798 57 N12 2pz -0.2638 -0.1347 0.2124 0.3404 0.0172 0.0307 -0.0069 -0.0170 0.0238 -0.0372 58 N12 2pz -0.3109 -0.1657 0.2465 0.4058 0.0385 0.0367 -0.0111 -0.0282 0.0528 -0.0683 59 N3 2py 0.0024 0.0012 -0.0013 -0.0027 -0.0002 -0.0007 0.0006 -0.0022 0.0022 -0.0039 60 N3 2py -0.0400 -0.0233 0.0229 0.0506 0.0156 -0.0037 -0.0009 0.0044 0.0042 -0.0079 61 N45 1s 0.0138 -0.0531 -0.0376 0.0079 0.1200 -0.0126 -0.0010 -0.0045 0.0156 -0.0123 62 N45 2px -0.0355 0.1303 0.0932 -0.0173 -0.3020 0.0309 0.0044 0.0082 -0.0320 0.0316 63 N45 2px -0.0500 0.1216 0.1033 0.0017 -0.2934 0.0181 0.0060 0.0067 -0.0390 0.0361 64 N45 2py -0.0607 0.2222 0.1592 -0.0300 -0.5168 0.0502 0.0027 0.0184 -0.0637 0.0595 65 N45 2py -0.0801 0.2905 0.1998 -0.0390 -0.6617 0.0596 0.0031 0.0253 -0.0649 0.0895 66 N45 2pz 0.0503 -0.1829 -0.1305 0.0241 0.4233 -0.0353 -0.0028 -0.0112 0.0474 -0.0497 67 N45 2pz 0.0348 -0.2052 -0.1293 0.0511 0.4651 -0.0741 -0.0031 -0.0377 0.0748 -0.0753 68 N6 2py 0.0004 -0.0020 -0.0013 0.0001 0.0039 -0.0016 0.0020 0.0008 -0.0038 0.0023 69 N6 2py 0.0041 0.0352 0.0078 -0.0198 -0.0672 0.0136 0.0002 0.0055 0.0035 0.0126 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0124 0.9917 0.9816 0.0215 0.0192 0.0182 0.0136 0.0092 0.0069 0.0062 1 FE1 2py 0.0005 0.0011 -0.0010 0.0075 0.0086 0.0175 -0.0002 -0.0348 0.0081 0.0321 2 FE1 2py 0.0038 0.0083 -0.0076 0.0605 0.0713 0.1437 -0.0016 -0.3081 0.0734 0.3001 3 FE1 2py -0.0052 -0.0019 0.0024 -0.0199 -0.0056 -0.0343 0.0010 0.1801 -0.0616 -0.2374 4 FE1 2py 0.0062 -0.0424 -0.0014 -0.0041 -0.2036 -0.3757 0.0068 0.3567 0.0036 -0.5960 5 FE1 2py 0.0283 0.0404 -0.0243 0.0152 0.0287 0.0209 0.0025 0.0491 0.1325 0.0858 6 FE1 3d2- -0.5810 -0.5811 -0.2300 0.0836 -0.0133 -0.0201 -0.0042 0.1713 -0.1912 0.3363 7 FE1 3d2- -0.1754 -0.1694 -0.0727 -0.0633 -0.0124 0.0006 0.0035 -0.2262 0.2506 -0.6551 8 FE1 3d2- 0.0462 0.0048 -0.0382 0.0775 0.0262 0.0467 -0.0052 -0.0597 0.1367 0.0178 9 FE1 3d1- -0.2433 -0.2447 0.5769 -0.0615 0.0405 -0.0264 0.0034 0.1017 0.4000 0.2680 10 FE1 3d1- -0.0729 -0.0691 0.1819 0.0269 -0.0639 0.0093 -0.0041 -0.1472 -0.7256 -0.5886 11 FE1 3d1- 0.0346 0.0912 -0.0223 -0.0478 0.1265 0.2028 -0.0018 -0.0697 -0.0692 0.2871 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0101 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 -0.0003 0.0001 0.0049 0.0001 0.0017 -0.0001 0.0050 0.0032 0.0022 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0026 0.0026 0.0059 0.0002 0.0018 0.0123 0.0067 15 FE2 2py 0.0008 -0.0013 -0.0015 0.0180 -0.0058 -0.0197 0.0001 -0.0306 0.0236 -0.0138 16 FE2 2py 0.0056 -0.0096 -0.0109 0.1451 -0.0468 -0.1614 0.0009 -0.2656 0.2135 -0.1262 17 FE2 2py -0.0058 0.0029 0.0036 -0.0394 0.0168 0.0410 0.0018 0.1638 -0.1606 0.0956 18 FE2 2py 0.0069 0.0491 0.0136 -0.3559 0.1224 0.5174 -0.0317 0.3946 -0.3831 0.4005 19 FE2 2py 0.0299 -0.0429 -0.0215 0.0648 -0.0288 0.0043 -0.0097 0.1155 0.0295 -0.0173 20 FE2 3d2- -0.6051 0.6038 -0.2165 0.0695 0.0226 0.1043 0.0013 0.1367 0.0434 -0.2300 21 FE2 3d2- -0.1334 0.1258 -0.0533 -0.0658 -0.0226 -0.1008 -0.0014 -0.2138 -0.1146 0.4303 22 FE2 3d2- 0.0457 -0.0028 -0.0241 -0.0504 -0.0033 -0.1260 -0.0156 -0.1170 0.0922 0.1074 23 FE2 3d1- 0.2235 -0.2211 -0.6024 0.0717 -0.0145 0.0073 -0.0033 -0.1114 -0.2390 0.0754 24 FE2 3d1- 0.0430 -0.0385 -0.1286 -0.0531 0.0194 -0.0083 0.0053 0.1948 0.4694 -0.1838 25 FE2 3d1- -0.0312 0.0897 0.0430 -0.2409 0.0701 0.1998 -0.0267 0.0203 -0.0881 0.2612 26 FE2 4f3- -0.0001 0.0001 0.0001 0.0001 0.0000 0.0001 0.0100 0.0000 -0.0002 0.0002 27 FE2 4f2- 0.0010 -0.0008 0.0001 -0.0046 0.0000 -0.0027 0.0002 -0.0090 0.0000 0.0042 28 FE2 4f1- -0.0004 0.0000 0.0005 -0.0008 -0.0017 -0.0044 0.0002 0.0074 0.0127 0.0039 29 H23 1s -0.0381 0.0012 0.0434 -0.0439 -0.5310 0.2196 -0.0071 -0.1748 -0.0975 0.0060 30 H23 1s -0.0777 -0.0009 0.0686 -0.1069 -0.6566 0.2651 -0.0177 -0.1456 -0.0532 -0.0123 31 O1 2py 0.0455 -0.0057 0.0648 0.6283 -0.0669 0.2108 -0.5556 0.2005 0.0419 0.0005 32 O1 2py 0.0389 -0.0050 0.0620 -0.3650 0.0550 -0.1527 0.5269 -0.2495 -0.1272 0.0036 33 O1 2py -0.0406 0.0003 0.0432 -0.1753 0.0326 -0.0676 0.3444 -0.1969 -0.1564 -0.0429 34 O1 3d2- 0.0010 0.0002 0.0013 0.0131 0.0077 -0.0030 0.0418 -0.0589 -0.1069 -0.0046 35 O1 3d1- -0.0006 -0.0007 -0.0007 0.0104 -0.0046 -0.0078 -0.0048 0.0028 0.0730 -0.1480 36 O23 1s -0.0876 -0.0035 0.0647 0.1887 -0.3461 0.1355 -0.0033 -1.1059 -0.0282 0.0660 37 O23 1s 0.1352 0.0214 -0.0851 -0.1458 0.2620 -0.0311 -0.0081 -0.2347 0.1137 0.1240 38 O23 2px 0.0101 0.0014 -0.1065 -0.7537 -0.4542 0.0066 -0.9083 0.0034 0.1075 0.0338 39 O23 2px 0.0192 0.0072 -0.1052 0.3712 0.0520 0.1186 0.8473 0.0962 0.0880 0.0429 40 O23 2px 0.0306 0.0041 -0.0341 0.2083 -0.0284 0.0520 0.5442 -0.0108 0.0892 0.0346 41 O23 2py 0.1120 -0.0119 -0.0500 0.0185 -0.9443 0.4502 0.5231 0.4239 0.2390 0.0820 42 O23 2py 0.1143 -0.0003 -0.0542 -0.1270 0.2152 -0.1167 -0.4994 -0.3506 -0.0607 0.0498 43 O23 2py -0.0295 0.0116 0.0287 -0.0688 0.0466 -0.0540 -0.3335 -0.4479 -0.1645 -0.0104 44 O23 2pz -0.0304 0.1833 0.0198 0.2540 -0.4684 -1.0612 -0.0091 0.1308 -0.0839 0.2579 45 O23 2pz -0.0145 0.1636 0.0096 -0.0732 0.2691 0.5690 0.0132 -0.1437 0.1281 -0.0597 46 O23 2pz 0.0061 0.1195 -0.0005 -0.1898 0.2318 0.2595 0.0132 -0.2040 0.1586 -0.0379 47 O23 3d2- -0.0029 -0.0003 0.0045 0.0022 -0.0547 0.0203 -0.0438 -0.1270 -0.1792 -0.0344 48 O23 3d1- -0.0016 -0.0056 0.0003 0.0034 -0.0118 -0.0137 0.0048 0.0346 -0.0009 -0.1336 49 O23 3d0 0.0011 -0.0016 -0.0039 -0.0058 0.0351 -0.0413 0.0002 -0.0976 0.2158 0.0462 50 O23 3d1+ -0.0002 -0.0022 0.0010 -0.0114 -0.0005 0.0023 -0.0107 0.0176 -0.0856 0.0949 51 O23 3d2+ 0.0029 0.0004 -0.0012 0.0124 0.0428 -0.0162 -0.0692 0.0015 -0.0190 0.0124 52 N12 1s 0.0099 0.0133 -0.0092 0.0153 0.0055 0.0235 -0.0003 -0.0358 0.0153 0.0329 53 N12 2px -0.0345 -0.0412 0.0227 -0.0352 -0.0135 -0.0474 0.0095 0.0486 -0.0271 -0.1279 54 N12 2px -0.0563 -0.0522 0.0485 -0.0388 -0.0442 -0.0476 -0.0151 0.0132 -0.1620 -0.2058 55 N12 2py -0.0548 -0.0678 0.0466 -0.0544 -0.0342 -0.0989 -0.0036 0.1103 -0.0997 -0.2132 56 N12 2py -0.1076 -0.1253 0.0849 -0.0373 -0.0689 -0.0860 0.0085 -0.0974 -0.2024 -0.4346 57 N12 2pz -0.0442 -0.0532 0.0407 -0.0338 -0.0229 -0.0642 0.0009 0.0872 -0.0937 -0.1611 58 N12 2pz -0.0833 -0.1113 0.0631 -0.0253 -0.0947 -0.1393 0.0009 -0.0282 -0.1279 -0.4231 59 N3 2py 0.0024 0.0017 0.0035 0.0034 -0.0052 -0.0080 0.0047 0.0130 -0.0244 0.0044 60 N3 2py -0.0053 -0.0169 0.0003 0.0107 0.0064 0.0006 -0.0089 -0.0607 0.0386 -0.0361 61 N45 1s 0.0138 -0.0167 -0.0134 0.0315 -0.0126 -0.0234 0.0002 -0.0303 0.0597 -0.0323 62 N45 2px -0.0426 0.0467 0.0351 -0.0666 0.0203 0.0394 0.0097 0.0396 -0.1311 0.0952 63 N45 2px -0.0554 0.0487 0.0465 -0.0131 0.0117 0.0788 0.0090 0.0145 -0.1046 0.0180 64 N45 2py -0.0702 0.0801 0.0640 -0.1157 0.0447 0.0985 -0.0069 0.0848 -0.2417 0.1482 65 N45 2py -0.1093 0.1235 0.0932 -0.0850 0.0183 0.0663 -0.0101 -0.1141 -0.1393 0.1518 66 N45 2pz 0.0566 -0.0622 -0.0524 0.0732 -0.0291 -0.0702 0.0005 -0.0720 0.1939 -0.1098 67 N45 2pz 0.0805 -0.1079 -0.0713 0.1993 -0.0507 -0.1166 0.0160 0.0647 0.1493 -0.2185 68 N6 2py 0.0019 -0.0006 0.0015 0.0006 0.0045 0.0150 0.0058 0.0086 -0.0076 -0.0084 69 N6 2py -0.0060 0.0184 0.0055 -0.0306 -0.0014 -0.0368 -0.0023 -0.0695 0.0183 0.0621 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0055 0.0049 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0360 0.0014 0.0459 0.0316 -0.0021 0.0134 0.0008 -0.0036 0.0000 -0.0305 2 FE1 2py 0.3374 0.0105 0.4437 0.3151 -0.0233 0.1340 0.0065 -0.0287 0.0012 -0.3323 3 FE1 2py -0.2846 -0.0141 -0.4227 -0.3536 0.0273 -0.1557 -0.0115 0.0482 -0.0003 0.4047 4 FE1 2py -0.4278 -0.1252 -0.5312 0.2508 0.5532 -0.2177 -0.0457 0.1758 0.0166 -0.4310 5 FE1 2py -0.1665 -0.1447 -0.1502 0.0437 -0.2883 0.0594 0.0080 -0.0347 -0.0020 -0.0105 6 FE1 3d2- 0.0757 -0.3191 -0.0614 -0.0537 0.0275 0.0331 -0.0023 0.0037 -0.0005 -0.1765 7 FE1 3d2- -0.0691 0.6737 0.1068 0.0899 0.0400 -0.0495 0.0132 -0.0383 -0.0018 0.4209 8 FE1 3d2- 0.0234 0.0596 0.0993 -0.0707 -0.0017 0.0289 0.0067 -0.0355 -0.0021 -0.3051 9 FE1 3d1- -0.2344 0.0021 0.1551 0.0444 0.0367 -0.0336 -0.0077 0.0301 0.0025 0.0973 10 FE1 3d1- 0.5027 0.1181 -0.2919 -0.1391 0.0830 0.1202 0.0316 -0.1229 -0.0107 -0.2153 11 FE1 3d1- 0.0495 -0.0255 0.0465 -0.2094 -0.1310 0.0677 -0.0276 0.0973 0.0067 0.3760 12 FE1 4f3- -0.0003 0.0002 -0.0005 0.0004 -0.0010 0.0004 0.0068 0.0062 -0.0599 0.0012 13 FE1 4f2- -0.0033 0.0119 -0.0022 -0.0282 0.0150 0.0090 0.0079 -0.0293 -0.0026 0.0643 14 FE1 4f1- 0.0224 0.0009 -0.0226 -0.0591 0.0016 0.0314 0.0130 -0.0514 -0.0041 -0.0666 15 FE2 2py -0.0104 -0.0447 -0.0243 0.0246 0.0110 -0.0141 0.0029 -0.0096 -0.0008 0.0128 16 FE2 2py -0.0949 -0.4168 -0.2263 0.2390 0.1074 -0.1456 0.0281 -0.0917 -0.0076 0.1391 17 FE2 2py 0.0782 0.3636 0.2223 -0.2679 -0.1138 0.1679 -0.0360 0.1187 0.0098 -0.1635 18 FE2 2py 0.2152 0.5658 0.3058 0.2086 -0.1773 0.4861 -0.0882 0.2995 0.0223 0.3409 19 FE2 2py 0.1989 0.1187 0.1508 0.0132 -0.0064 -0.3527 0.0389 -0.1170 -0.0080 -0.0822 20 FE2 3d2- -0.0123 -0.2204 0.2859 -0.0537 0.0435 -0.0273 0.0028 -0.0092 -0.0012 0.1001 21 FE2 3d2- -0.0682 0.4682 -0.6075 0.0946 -0.0670 0.1787 -0.0053 0.0089 0.0015 -0.2362 22 FE2 3d2- 0.0436 -0.0314 -0.1513 -0.0336 -0.0041 -0.0161 0.0164 -0.0575 -0.0053 0.1940 23 FE2 3d1- -0.3678 0.1111 0.1432 -0.0424 0.0490 0.0461 0.0045 -0.0197 -0.0015 0.0484 24 FE2 3d1- 0.8039 -0.2759 -0.2082 0.1253 -0.1579 -0.2939 -0.0150 0.0757 0.0067 -0.1106 25 FE2 3d1- 0.0381 0.1299 -0.0824 0.2221 -0.0976 0.1728 0.0119 -0.0425 -0.0034 0.2957 26 FE2 4f3- -0.0003 0.0002 -0.0005 0.0004 -0.0002 -0.0001 -0.0540 -0.0138 -0.0142 0.0003 27 FE2 4f2- -0.0057 -0.0110 -0.0012 0.0318 -0.0026 -0.0306 -0.0063 0.0255 0.0027 0.0306 28 FE2 4f1- -0.0008 0.0167 0.0124 -0.0392 0.0110 0.0134 0.0076 -0.0299 -0.0026 -0.0061 29 H23 1s -0.0601 -0.1811 0.0676 0.3853 -0.0400 -0.0719 -0.0098 0.0382 0.0021 0.0477 30 H23 1s -0.0430 -0.1182 0.0197 0.2333 0.0430 0.0161 -0.0228 0.0856 0.0055 0.0468 31 O1 2py -0.0082 0.1735 -0.1009 0.0587 -0.0045 0.0261 0.0551 -0.0515 0.0660 0.0176 32 O1 2py 0.0201 -0.3143 0.1833 -0.1672 0.0094 -0.0418 -0.0989 0.0874 -0.1178 -0.0356 33 O1 2py -0.0065 -0.1766 0.1067 -0.0875 0.1133 0.1116 0.0985 -0.0022 0.1442 0.0966 34 O1 3d2- -0.0003 -0.1955 0.1458 -0.2467 0.0971 0.1228 0.3766 -0.2222 0.4540 0.1847 35 O1 3d1- -0.1537 -0.0142 0.1482 -0.0171 -0.0327 0.1245 0.4549 0.1694 -0.3053 -0.6716 36 O23 1s -0.0287 0.0433 -0.0441 -0.5080 -0.4665 -0.4901 -0.1495 0.5901 0.0489 -0.0893 37 O23 1s -0.0280 -0.0599 -0.0687 -0.1720 -0.4500 -0.5615 -0.1940 0.7660 0.0652 -0.1655 38 O23 2px 0.0315 -0.1774 0.0826 -0.1868 0.0602 0.0366 0.0783 -0.0306 0.1183 -0.0284 39 O23 2px -0.0317 0.1000 -0.0976 0.5453 -0.1357 -0.1619 -0.1581 0.1241 -0.2038 0.0643 40 O23 2px -0.0193 0.0743 -0.0681 0.1127 0.0027 0.0212 0.1434 0.0990 0.2589 -0.0239 41 O23 2py 0.0413 0.0681 -0.0643 -0.1843 0.0934 0.1230 0.0075 -0.1892 -0.0875 -0.0118 42 O23 2py -0.0172 -0.4941 0.2040 0.5770 -0.2139 -0.3690 -0.0418 0.4517 0.1633 0.0368 43 O23 2py -0.0555 -0.2129 0.1034 0.0204 0.2298 0.2170 -0.1237 0.0731 -0.1438 0.1483 44 O23 2pz 0.0218 0.2086 0.3571 0.0306 0.0326 -0.0333 -0.0038 0.0192 0.0011 0.0922 45 O23 2pz -0.4489 -0.3978 -0.6499 -0.0441 0.0267 0.0641 0.0019 -0.0216 -0.0004 -0.3365 46 O23 2pz -0.6261 -0.6154 -0.9262 0.0368 0.0804 -0.0748 0.0026 -0.0066 -0.0001 0.2481 47 O23 3d2- -0.0657 -0.1648 0.1073 0.6204 0.0585 0.1176 -0.1507 -0.6006 -0.5174 0.1389 48 O23 3d1- 0.3040 0.1975 0.4731 0.0094 -0.2431 0.2453 -0.4749 -0.1090 0.3064 -0.2275 49 O23 3d0 0.0685 0.2046 -0.1451 -0.2639 0.0664 0.2477 0.2616 -0.9745 -0.0822 -0.1544 50 O23 3d1+ 0.3526 0.1312 0.1000 0.0275 -0.1023 0.0198 0.7930 0.2641 -0.5318 0.6448 51 O23 3d2+ 0.0355 -0.1340 0.1089 -0.6409 0.0753 0.0498 -0.5266 -0.0647 -0.8227 0.1306 52 N12 1s 0.0554 0.0300 0.0232 0.0165 0.2422 -0.0204 -0.0062 0.0235 0.0014 -0.0104 53 N12 2px -0.0990 -0.0069 -0.0511 -0.0157 -0.3775 0.0275 0.0148 -0.0519 -0.0042 0.0411 54 N12 2px 0.1198 0.1618 -0.0620 0.0183 0.6650 -0.0546 -0.0052 0.1629 -0.0676 0.0620 55 N12 2py -0.1443 -0.0451 -0.1110 -0.0333 -0.6638 0.0528 0.0248 -0.0931 -0.0057 0.0234 56 N12 2py 0.2340 0.2933 -0.1098 0.0152 1.2004 -0.0925 -0.0632 0.1534 0.0562 -0.0967 57 N12 2pz -0.1034 -0.0467 -0.1068 -0.0396 -0.5423 0.0493 0.0200 -0.0750 -0.0050 0.0087 58 N12 2pz 0.1624 0.2471 -0.0838 0.0667 1.0029 -0.0889 -0.0223 0.0829 0.0064 -0.2555 59 N3 2py 0.0126 -0.0149 -0.0094 -0.0011 -0.0041 0.0022 0.0008 -0.0012 -0.0005 -0.0220 60 N3 2py 0.0112 0.0084 -0.0008 -0.0045 0.0255 0.0005 0.0317 -0.0380 -0.0482 -0.1010 61 N45 1s 0.0021 -0.0575 -0.0415 0.0235 0.0080 0.2354 -0.0218 0.0642 0.0044 0.0380 62 N45 2px -0.0234 0.1486 0.0410 -0.0254 -0.0179 -0.3396 0.0348 -0.1084 -0.0072 -0.0688 63 N45 2px -0.1630 0.0695 -0.0457 0.0171 0.0473 0.6763 -0.1698 0.2495 0.0181 0.0381 64 N45 2py -0.0802 0.2412 0.1133 -0.0523 -0.0258 -0.5935 0.0627 -0.1911 -0.0132 -0.0994 65 N45 2py -0.2601 0.1341 -0.1613 0.0427 0.0614 1.3001 -0.0852 0.4133 0.0284 0.2148 66 N45 2pz 0.0749 -0.1994 -0.1162 0.0531 0.0152 0.5004 -0.0524 0.1608 0.0110 0.0788 67 N45 2pz 0.1920 -0.1643 0.1552 -0.0966 -0.0050 -0.9871 0.0864 -0.2521 -0.0171 -0.2950 68 N6 2py -0.0197 -0.0077 0.0219 -0.0039 0.0028 -0.0071 0.0006 -0.0035 -0.0001 0.0093 69 N6 2py 0.0116 0.0124 -0.0360 0.0064 -0.0098 0.0420 -0.0366 -0.0552 -0.0043 0.0708 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0108 -0.0573 0.0440 0.0174 -0.0022 0.0035 0.0048 -0.0016 0.0236 -0.0143 2 FE1 2py 0.1160 -0.6534 0.5360 0.2089 -0.0188 0.0428 0.0589 -0.0191 0.2887 -0.2093 3 FE1 2py -0.1503 0.8076 -0.6866 -0.2843 0.0365 -0.0592 -0.0809 0.0261 -0.4006 0.3948 4 FE1 2py 0.0485 -0.1341 0.5168 0.1234 -0.3302 0.1255 0.1460 -0.0194 0.4605 -1.5927 5 FE1 2py 0.0828 -0.0339 0.0769 -0.0193 -0.0527 0.0023 0.0041 0.0045 -0.0102 -0.0631 6 FE1 3d2- 0.1240 0.1129 -0.0497 0.0053 0.0050 -0.0006 -0.0009 0.0042 -0.0519 -0.1238 7 FE1 3d2- -0.3008 -0.3630 0.1474 0.0186 0.0117 -0.0061 -0.0049 -0.0117 0.1425 0.4992 8 FE1 3d2- 0.1637 0.1654 -0.0479 -0.0465 0.0933 -0.0197 -0.0265 0.0048 -0.1386 -0.1378 9 FE1 3d1- -0.0722 0.0542 -0.0494 -0.0208 -0.0117 0.0064 0.0081 -0.0004 0.0164 -0.2036 10 FE1 3d1- 0.1746 -0.2589 0.1487 0.0998 0.0676 -0.0274 -0.0321 -0.0005 -0.0378 0.8144 11 FE1 3d1- -0.0780 -0.1592 -0.0703 -0.0287 0.1248 -0.0171 -0.0078 0.0014 -0.0179 -0.4940 12 FE1 4f3- -0.0007 -0.0052 0.0001 -0.0013 0.0175 0.0393 -0.0457 0.9932 0.0630 0.0000 13 FE1 4f2- -0.0768 -0.2110 0.1880 0.0862 0.3809 -0.1132 -0.1294 0.0433 -0.8287 -0.1147 14 FE1 4f1- 0.0850 -0.6132 -0.6247 -0.4332 -0.0583 0.0156 0.0153 0.0005 -0.0455 -0.0458 15 FE2 2py 0.0218 -0.0177 -0.0335 0.0608 0.0376 -0.0094 -0.0083 -0.0019 0.0182 0.0125 16 FE2 2py 0.2384 -0.1937 -0.3910 0.7170 0.4468 -0.1110 -0.0993 -0.0225 0.2239 0.1828 17 FE2 2py -0.2973 0.2446 0.4801 -0.8825 -0.5948 0.1463 0.1311 0.0296 -0.2899 -0.3252 18 FE2 2py 0.2797 0.0183 -0.3240 0.2189 0.6660 -0.1389 -0.1252 -0.0191 0.1072 1.0479 19 FE2 2py 0.0688 0.0141 -0.0784 0.0197 0.0242 -0.0030 -0.0053 -0.0023 -0.0184 0.0696 20 FE2 3d2- 0.2360 0.0102 0.0640 -0.0730 -0.0435 0.0320 0.0376 0.0047 -0.0465 0.0658 21 FE2 3d2- -0.5666 -0.0674 -0.1779 0.2512 0.1218 -0.0890 -0.1048 -0.0147 0.1439 -0.2275 22 FE2 3d2- 0.2905 0.0353 0.1007 -0.0408 -0.1298 0.0798 0.1027 0.0127 -0.0236 -0.3553 23 FE2 3d1- 0.1353 -0.0287 -0.0349 0.0708 0.0064 0.0081 0.0122 -0.0004 0.0081 -0.1008 24 FE2 3d1- -0.3169 0.1390 0.1128 -0.2903 -0.0281 -0.0124 -0.0225 0.0039 -0.0565 0.3762 25 FE2 3d1- 0.2787 -0.0308 -0.0389 -0.0598 0.1408 -0.0002 0.0192 0.0053 -0.0429 -0.1126 26 FE2 4f3- 0.0002 0.0001 0.0032 -0.0051 -0.0493 -0.7945 0.5982 0.0598 -0.0042 0.0006 27 FE2 4f2- 0.1259 0.0682 0.1456 -0.4317 0.4505 -0.4185 -0.5175 -0.0348 0.3053 -0.0658 28 FE2 4f1- 0.0428 -0.0712 -0.0286 0.2455 -0.6484 -0.3899 -0.5705 0.0081 -0.1169 0.0318 29 H23 1s -0.1405 0.0651 -0.0491 -0.0995 -0.0503 -0.0006 -0.0057 0.0046 -0.0584 -0.0687 30 H23 1s -0.0765 0.1478 0.1445 0.0283 0.1493 0.0387 0.0658 -0.0099 0.1809 0.3423 31 O1 2py -0.0896 -0.0291 0.0122 0.0350 0.0355 -0.0156 -0.0018 0.0056 0.0589 -0.0253 32 O1 2py 0.1814 0.0522 -0.0368 -0.0782 -0.0846 0.0238 0.0025 -0.0017 -0.1386 0.0791 33 O1 2py -0.2851 -0.0567 -0.0374 0.0126 -0.0062 0.0061 -0.0319 -0.0338 -0.0207 0.1680 34 O1 3d2- -0.5478 -0.0508 0.0119 0.0027 0.0488 -0.0563 -0.0264 0.0186 0.1732 -0.0309 35 O1 3d1- -0.1776 0.1155 -0.1267 0.0367 0.1163 -0.0738 -0.0427 -0.0219 -0.0481 0.1451 36 O23 1s 0.3480 0.6047 -0.0406 -0.4899 -0.1795 0.0548 0.0532 0.0191 -0.1893 -0.4271 37 O23 1s 0.5714 0.7894 -0.0294 -0.5821 -0.1764 0.0581 0.0609 0.0137 -0.0848 -0.7134 38 O23 2px 0.0963 -0.0635 -0.0050 0.0527 -0.0103 -0.0125 0.0065 0.0185 -0.0261 -0.0079 39 O23 2px -0.2215 0.2722 0.0304 -0.1851 0.0276 0.0328 0.0171 -0.0232 0.0818 -0.1278 40 O23 2px 0.1619 0.1642 0.0418 -0.0907 -0.0168 0.0659 0.0185 -0.0486 -0.0456 -0.2849 41 O23 2py -0.0142 -0.1675 0.0117 0.1660 0.0625 -0.0124 -0.0232 -0.0160 0.0712 -0.0565 42 O23 2py -0.0161 0.5744 -0.0119 -0.4866 -0.1378 0.0543 0.0738 0.0261 -0.1345 -0.0798 43 O23 2py -0.3051 0.1748 -0.0228 -0.1167 -0.0271 0.0120 0.0468 0.0437 -0.1089 -0.1214 44 O23 2pz 0.0481 -0.0730 0.0598 -0.1094 0.0558 -0.0003 0.0039 0.0026 -0.0423 0.2987 45 O23 2pz -0.1282 0.2208 -0.1367 0.2900 -0.2597 0.0446 0.0391 -0.0072 0.1681 -1.3721 46 O23 2pz 0.0454 -0.2175 0.3893 -0.1163 -0.2477 0.0721 0.0961 0.0151 0.0685 -1.2841 47 O23 3d2- -0.3652 0.2319 -0.0936 -0.2983 -0.1406 0.0139 -0.0387 -0.0230 -0.1110 -0.1467 48 O23 3d1- -0.0627 0.4436 -0.6416 0.3536 0.2339 -0.0754 -0.1175 0.0235 -0.0200 -0.6513 49 O23 3d0 0.5497 0.2341 0.1066 -0.0562 0.0407 0.0493 0.0668 0.0017 -0.0007 -0.0375 50 O23 3d1+ 0.1724 0.1202 -0.2222 0.1608 -0.0067 -0.0309 0.0381 -0.0436 0.0380 -0.5469 51 O23 3d2+ -0.4277 -0.1961 0.0724 0.1736 0.1393 -0.0038 -0.0587 -0.0743 0.2604 0.0476 52 N12 1s -0.0008 0.0463 -0.0359 -0.0124 -0.0050 -0.0018 -0.0029 0.0013 -0.0179 0.0195 53 N12 2px -0.0207 -0.1040 0.0788 0.0260 0.0027 0.0033 0.0032 -0.0007 0.0425 -0.0542 54 N12 2px -0.0576 -0.0363 0.0250 0.0279 -0.0164 0.0130 0.0157 0.0366 0.0687 -0.0782 55 N12 2py 0.0032 -0.1856 0.1513 0.0560 -0.0011 0.0079 0.0125 -0.0080 0.0878 -0.1618 56 N12 2py 0.0098 0.0394 0.0201 -0.0116 -0.0335 0.0128 0.0162 -0.0192 0.0123 0.1142 57 N12 2pz 0.0130 -0.1454 0.1042 0.0405 0.0057 0.0025 0.0045 -0.0044 0.0538 -0.0992 58 N12 2pz 0.0339 0.0512 0.0074 -0.0015 -0.0483 0.0106 0.0072 -0.0038 0.0440 -0.0122 59 N3 2py 0.0176 -0.0015 0.0059 0.0050 -0.0028 0.0025 0.0020 0.0012 0.0074 -0.0192 60 N3 2py 0.0531 0.0531 -0.0147 -0.0290 -0.0010 -0.0030 -0.0081 0.0246 -0.0470 0.1407 61 N45 1s 0.0172 0.0060 0.0165 -0.0346 -0.0151 0.0026 0.0021 0.0008 -0.0121 0.0126 62 N45 2px -0.0630 -0.0213 -0.0479 0.0793 0.0432 -0.0133 -0.0089 -0.0038 0.0311 -0.0042 63 N45 2px -0.0595 -0.0076 -0.0302 0.0403 0.0783 -0.0511 -0.0096 -0.0043 0.0319 0.1696 64 N45 2py -0.0415 -0.0385 -0.0855 0.1482 0.0923 -0.0207 -0.0201 -0.0043 0.0560 0.0290 65 N45 2py 0.1146 0.0219 -0.0296 0.0116 0.0685 0.0016 -0.0269 -0.0041 0.0062 0.0361 66 N45 2pz 0.0179 0.0357 0.0624 -0.1162 -0.0536 0.0140 0.0124 0.0036 -0.0408 -0.0078 67 N45 2pz -0.1941 0.0243 0.0348 -0.0377 -0.0990 0.0259 0.0202 0.0011 -0.0259 -0.1262 68 N6 2py 0.0338 -0.0012 -0.0016 0.0060 0.0093 -0.0023 0.0000 -0.0009 0.0013 0.0193 69 N6 2py 0.1070 0.0170 0.0084 -0.0258 -0.0334 -0.0013 0.0295 0.0054 -0.0238 -0.1240 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0012 -0.0044 0.0027 -0.0037 0.0001 0.0011 0.0017 -0.0020 -0.0016 -0.0009 2 FE1 2py -0.0035 -0.0593 0.0412 -0.0416 -0.0346 0.0423 0.0505 -0.0622 -0.0464 0.0156 3 FE1 2py 0.0062 0.0961 -0.1410 0.0687 0.0541 -0.0847 -0.0996 0.1280 0.0953 -0.0154 4 FE1 2py -0.1586 0.4087 1.7591 -0.0598 -0.0578 0.4795 0.0139 -0.1928 -0.1103 -0.1976 5 FE1 2py 0.0404 -0.0822 -0.1091 -0.0438 -0.0505 0.1356 -0.0444 0.0317 0.0305 0.0539 6 FE1 3d2- -0.0406 -0.0100 -0.0038 0.0415 0.0219 0.0850 -0.0184 0.0175 0.0183 0.0196 7 FE1 3d2- 0.2051 -0.0490 -0.1059 -0.2163 -0.0816 -0.3479 0.1134 -0.1066 -0.1059 -0.0567 8 FE1 3d2- -0.6765 -0.1460 -0.5487 0.4937 0.2729 1.0500 -0.2785 0.2980 0.2902 0.0019 9 FE1 3d1- -0.0936 0.0496 0.0706 0.0384 -0.0064 -0.0598 -0.0099 0.0156 0.0112 -0.0232 10 FE1 3d1- 0.4004 -0.3532 -0.4373 -0.2479 0.0093 0.2150 0.1150 -0.1380 -0.1093 0.1046 11 FE1 3d1- -0.4642 0.0623 -0.9924 0.2706 0.0055 -1.2652 -0.1380 0.4138 0.2654 0.2539 12 FE1 4f3- 0.0002 -0.0013 -0.0009 0.0004 -0.0020 -0.0018 -0.0179 0.0028 -0.0194 0.0022 13 FE1 4f2- -0.0121 0.0591 0.1274 0.0168 -0.0372 -0.0072 0.0002 -0.0087 -0.0036 0.0013 14 FE1 4f1- -0.0150 0.0762 0.0784 0.0514 0.0147 0.0386 -0.0064 -0.0023 -0.0005 -0.0064 15 FE2 2py -0.0090 -0.0031 -0.0055 0.0010 0.0002 -0.0013 0.0018 -0.0014 -0.0014 -0.0032 16 FE2 2py -0.1728 -0.0532 -0.0523 0.0333 -0.0241 -0.0748 0.0428 -0.0300 -0.0211 0.0915 17 FE2 2py 0.3208 0.0591 0.1268 -0.1088 0.0403 0.1468 -0.0908 0.0636 0.0478 -0.1622 18 FE2 2py -1.3976 0.7294 -0.7990 1.1755 -0.2169 -0.5583 0.0964 0.0941 0.0675 0.4710 19 FE2 2py 0.0387 -0.1750 0.0442 -0.0498 -0.1185 -0.1488 -0.0649 0.1161 0.1387 0.3999 20 FE2 3d2- -0.1026 -0.0116 0.0374 0.0176 0.0934 -0.0595 -0.0136 0.0277 0.0189 0.0103 21 FE2 3d2- 0.4507 -0.0602 -0.1470 -0.1569 -0.3596 0.2311 0.0785 -0.1365 -0.0974 0.0012 22 FE2 3d2- -0.3860 -0.2811 0.6303 0.0792 1.2817 -0.6834 -0.2552 0.3575 0.2461 -0.4114 23 FE2 3d1- 0.2264 -0.0609 -0.0202 -0.0241 0.0339 -0.0496 0.0141 -0.0050 -0.0067 0.0320 24 FE2 3d1- -0.9052 0.4058 0.1039 0.2245 -0.1225 0.1947 -0.1104 0.0876 0.0821 -0.1323 25 FE2 3d1- 0.4922 0.2500 -0.8440 0.9465 0.6089 -1.2578 0.3287 -0.1156 -0.1662 -0.1120 26 FE2 4f3- 0.0000 -0.0002 0.0012 -0.0006 -0.0009 0.0003 0.0086 -0.0071 0.0164 0.0016 27 FE2 4f2- 0.0831 -0.0833 0.0298 -0.0746 0.0435 0.0102 -0.0100 0.0078 0.0060 0.0006 28 FE2 4f1- -0.0497 0.0834 0.0053 0.0757 0.0172 -0.0215 -0.0014 0.0075 0.0038 0.0003 29 H23 1s 0.0167 1.4002 -0.3044 -1.0909 0.3187 0.0632 -0.3410 0.3499 0.2764 0.0860 30 H23 1s 0.7999 1.0696 1.3057 2.5288 -0.3993 0.1569 -0.6152 0.6924 0.5836 -0.5591 31 O1 2py -0.0673 0.0493 0.0202 0.0842 0.2823 0.0360 0.1160 0.0468 -0.1193 -0.2290 32 O1 2py 0.2013 -0.1761 -0.1074 -0.3000 -0.7319 -0.0938 -0.2922 -0.0873 0.3087 0.6734 33 O1 2py 0.3948 0.1360 -0.1257 -0.2957 0.0532 -0.0187 0.4379 0.1775 -0.5459 -0.7499 34 O1 3d2- -0.1064 0.0818 0.0725 0.0952 -0.0505 -0.0278 0.0206 -0.0797 -0.0138 -0.0050 35 O1 3d1- -0.0518 0.0094 -0.0427 0.0270 0.0387 -0.1016 -0.0202 0.0166 -0.0331 -0.0022 36 O23 1s -1.2501 0.3478 0.3403 0.2474 -0.0031 -0.1920 0.6433 -0.7213 -0.5839 -0.0739 37 O23 1s -2.0057 0.6995 0.5984 0.2727 -0.0526 -0.4308 1.4743 -1.6672 -1.3520 -0.0854 38 O23 2px 0.0597 -0.3404 -0.1744 -0.3507 -0.2438 -0.0241 0.1955 0.1060 -0.1490 0.2696 39 O23 2px -0.4281 1.3817 0.6728 1.0891 0.7024 0.1014 -0.5852 -0.1276 0.4602 -0.8429 40 O23 2px -0.5163 0.1306 0.3071 0.4419 0.1388 0.1893 0.1111 1.1867 -0.0705 0.5032 41 O23 2py -0.0450 -0.4810 -0.3161 -0.4143 0.2287 -0.0277 0.1591 -0.3453 -0.1501 -0.0377 42 O23 2py -0.3115 2.0234 1.0810 1.2296 -0.4478 0.1131 -0.6249 1.0839 0.5752 0.0096 43 O23 2py -0.1418 0.5212 0.0527 0.2613 0.7343 0.1566 -0.4698 -0.1659 0.4364 -0.9581 44 O23 2pz -0.2007 0.1466 -0.5283 0.2145 -0.0335 -0.0370 0.0605 -0.0186 -0.0301 -0.0483 45 O23 2pz 0.7505 -0.4070 1.8164 -0.7142 0.0736 0.2444 -0.1807 0.0214 0.0736 0.0787 46 O23 2pz 0.3691 0.3137 -0.6299 0.2559 0.6784 -1.0046 0.2331 -0.1351 -0.2663 -0.9055 47 O23 3d2- -0.4878 -0.5891 0.1446 0.3414 -0.1895 -0.0471 0.1283 -0.0765 -0.1000 0.0375 48 O23 3d1- 0.2429 0.0136 0.0529 0.0121 -0.0043 0.0293 0.0308 -0.0176 0.0251 -0.0455 49 O23 3d0 -0.1064 0.6130 0.0536 -0.1164 -0.0605 0.0025 -0.1050 0.1105 0.0935 0.1161 50 O23 3d1+ 0.1983 -0.0084 0.0728 -0.0222 -0.0503 0.1284 -0.0521 0.0006 -0.0660 -0.0197 51 O23 3d2+ 0.1605 0.4318 0.0111 -0.0888 0.0332 0.0003 0.0178 0.0626 -0.0288 -0.0136 52 N12 1s 0.0329 0.0034 -0.0037 -0.0213 -0.0195 -0.0169 0.0107 -0.0017 0.0004 0.0002 53 N12 2px -0.0615 -0.0182 -0.1477 0.0948 0.1565 0.4663 0.4828 0.3329 0.3720 0.2196 54 N12 2px 0.1320 0.0964 0.2421 -0.1098 -0.0439 -0.1259 0.5335 0.0918 0.2488 0.2758 55 N12 2py -0.1030 0.0272 0.1173 0.0304 0.0869 0.1368 -0.2425 -0.3143 -0.3089 0.1964 56 N12 2py 0.1811 0.0649 0.3809 -0.1575 0.0518 0.0456 -0.0500 -0.4254 -0.4481 0.1081 57 N12 2pz -0.0881 -0.0906 -0.2752 -0.0029 -0.1581 -0.4854 -0.1298 0.2952 0.2328 -0.3643 58 N12 2pz 0.1489 -0.0034 0.2501 -0.0983 -0.1650 0.1153 0.0151 -0.0493 -0.0216 -0.4621 59 N3 2py 0.0106 0.0495 0.2525 -0.0973 -0.0966 -0.1925 0.4684 -0.0262 0.0204 -0.1552 60 N3 2py -0.0146 -0.0195 0.0582 -0.0181 0.0684 0.2341 0.3523 -0.0586 0.0510 -0.2506 61 N45 1s 0.0281 0.0040 -0.0100 -0.0207 -0.0298 0.0095 -0.0032 0.0024 -0.0041 -0.0139 62 N45 2px -0.0364 -0.0698 0.1304 -0.0313 0.2786 -0.1690 -0.0754 0.5653 -0.4062 0.3216 63 N45 2px -0.0426 0.1292 -0.1586 -0.0087 -0.3653 0.1953 0.0058 0.2782 -0.4433 0.4306 64 N45 2py -0.1326 0.0432 -0.0490 0.1010 0.0998 -0.1269 0.1245 -0.3412 0.1981 0.2270 65 N45 2py 0.1208 0.1722 -0.3436 0.2496 -0.1267 -0.1042 0.2829 -0.4172 0.0203 0.2108 66 N45 2pz 0.0780 0.1546 -0.1740 0.2450 0.1818 -0.3214 0.2156 -0.1381 -0.1539 0.4677 67 N45 2pz -0.0003 -0.0912 0.2006 -0.1974 -0.0672 0.2432 -0.0211 0.0277 0.0510 0.5915 68 N6 2py -0.0376 0.0793 -0.1315 0.0708 -0.2143 0.1238 0.1145 0.0637 -0.4334 -0.1842 69 N6 2py 0.0892 -0.0339 -0.0350 0.1253 0.2419 -0.1834 0.0485 0.0976 -0.3199 -0.2916 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0050 -0.0020 0.0089 -0.0059 0.0041 -0.0050 0.0212 -0.0251 -0.0173 2 FE1 2py -0.0126 -0.1177 0.0237 -0.2100 0.0604 -0.0203 -0.0001 -0.0083 0.0023 0.0104 3 FE1 2py 0.0214 0.2219 -0.0424 0.4836 -0.1369 0.0492 -0.0057 0.0347 -0.0294 -0.0486 4 FE1 2py -0.1138 -0.8861 0.6592 -2.2953 0.9221 0.0099 -0.0508 -0.2456 -0.0020 0.4767 5 FE1 2py -0.0922 -0.6490 0.1025 -0.5448 0.4550 0.4520 0.2162 0.0416 0.5141 -0.3118 6 FE1 3d2- 0.0084 0.0303 -0.0099 -0.0298 -0.0454 0.0627 0.0010 -0.0107 0.0152 -0.0019 7 FE1 3d2- -0.0464 -0.1781 0.0309 0.1749 0.2536 -0.3771 -0.0091 0.0499 -0.0918 0.0102 8 FE1 3d2- 0.1239 0.4766 0.1086 -0.0407 -2.0546 2.3374 -0.0034 0.1124 0.1442 -0.1848 9 FE1 3d1- 0.0032 0.0248 -0.0027 0.0137 0.0261 -0.0382 0.0077 0.0014 0.0209 -0.0080 10 FE1 3d1- -0.0219 -0.1593 0.0033 -0.0366 -0.1797 0.1705 -0.0430 0.0025 -0.1292 0.0324 11 FE1 3d1- -0.0186 0.0747 -0.6011 2.1485 1.2349 -0.9723 0.0550 -0.2583 0.2937 -0.3570 12 FE1 4f3- -0.0248 0.0057 -0.0015 -0.0017 -0.0018 0.0008 0.0208 -0.0038 -0.0049 0.0019 13 FE1 4f2- 0.0076 0.0140 -0.0134 -0.0682 0.0156 -0.0081 0.0033 0.0120 0.0002 0.0054 14 FE1 4f1- -0.0007 -0.0062 0.0028 -0.0467 -0.0035 -0.0043 -0.0056 -0.0178 -0.0066 0.0110 15 FE2 2py -0.0010 -0.0057 0.0098 -0.0025 0.0091 0.0040 -0.0008 0.0274 -0.0223 -0.0010 16 FE2 2py 0.0318 0.0913 -0.2028 0.0386 -0.0763 -0.0103 0.0001 -0.0090 0.0006 -0.0097 17 FE2 2py -0.0618 -0.1666 0.4500 -0.0783 0.1774 0.0199 -0.0034 0.0442 -0.0241 0.0316 18 FE2 2py 0.2587 0.7375 -1.9501 0.8808 -0.9761 0.1804 -0.0317 -0.3126 0.0184 -0.3525 19 FE2 2py 0.1803 0.5422 -0.5384 0.1396 -0.2956 0.4967 -0.0117 0.3090 0.0575 0.3655 20 FE2 3d2- -0.0014 -0.0325 -0.0250 -0.0106 0.0578 0.0564 0.0009 -0.0063 0.0118 0.0120 21 FE2 3d2- 0.0106 0.1615 0.1334 0.0326 -0.3088 -0.3277 -0.0057 0.0254 -0.0702 -0.0677 22 FE2 3d2- -0.0139 -0.3059 -0.1913 -0.0212 2.3467 1.6808 0.0467 0.3513 0.1150 0.2782 23 FE2 3d1- 0.0071 0.0160 -0.0250 0.0037 0.0314 0.0188 -0.0022 -0.0035 -0.0114 -0.0166 24 FE2 3d1- -0.0422 -0.1203 0.1176 0.0026 -0.1884 -0.0621 0.0123 0.0007 0.0817 0.0895 25 FE2 3d1- 0.1729 0.1522 -2.0799 0.7332 1.1017 0.5995 0.0646 0.3725 -0.1732 -0.5688 26 FE2 4f3- -0.0235 0.0048 -0.0008 -0.0003 -0.0010 0.0003 -0.0180 0.0034 0.0066 -0.0016 27 FE2 4f2- -0.0011 0.0183 0.0526 0.0068 0.0157 -0.0030 -0.0039 -0.0119 -0.0021 0.0081 28 FE2 4f1- 0.0015 -0.0018 -0.0316 0.0049 -0.0054 -0.0051 -0.0027 -0.0162 -0.0018 -0.0061 29 H23 1s 0.0094 0.1766 0.0480 0.1159 0.0730 0.6729 0.2036 0.1947 0.5889 0.0700 30 H23 1s -0.0622 -0.3315 0.5647 0.3299 -0.0365 -0.8226 -0.9328 -0.9077 -2.4891 -0.2172 31 O1 2py -0.2036 0.0807 -0.0405 -0.0424 -0.0517 -0.0322 0.0082 0.0304 0.0139 -0.0035 32 O1 2py 0.5365 -0.2316 0.2100 0.2285 0.1646 -0.0505 -0.0414 -0.1749 -0.0433 0.0221 33 O1 2py -1.4979 0.3687 0.5281 0.5429 -0.3202 -2.2404 -0.0220 0.0059 -0.2509 -0.0944 34 O1 3d2- 0.1173 -0.0254 -0.1385 -0.1440 0.0046 0.0945 0.0105 0.0280 0.0063 -0.0015 35 O1 3d1- 0.0024 -0.0115 -0.0764 0.0706 0.1249 -0.0082 0.0473 -0.0008 -0.0163 0.0080 36 O23 1s 0.1023 0.0153 -1.1543 -1.1840 -0.1925 -0.5784 0.0591 0.0321 0.0179 -0.0306 37 O23 1s 0.2443 0.0487 -2.7737 -2.8704 -0.4204 -1.2182 0.2810 0.2503 0.3544 -0.0644 38 O23 2px -0.3228 0.0119 -0.0192 0.0144 0.0411 -0.0180 -0.0221 -0.0384 -0.0357 -0.0034 39 O23 2px 0.8923 -0.0102 -0.0945 -0.2408 -0.1314 0.2899 0.0618 0.1564 0.0648 0.0075 40 O23 2px -2.1887 0.2378 -0.3443 -0.2395 0.2757 2.0897 -0.5188 -0.6014 -1.1020 -0.0224 41 O23 2py 0.1930 -0.0096 -0.0341 -0.0417 -0.0365 -0.1341 -0.0044 -0.0094 -0.0343 -0.0107 42 O23 2py -0.5080 0.0423 0.0262 -0.0168 0.1152 0.5138 -0.0294 -0.0657 0.0393 0.0487 43 O23 2py 1.2057 -0.2057 1.0897 0.8582 -0.1953 -1.1730 -0.9621 -1.0503 -2.5384 -0.1983 44 O23 2pz -0.0779 -0.4291 -0.0950 0.1510 -0.0745 0.0350 0.0020 -0.0051 0.0124 -0.0292 45 O23 2pz 0.2122 1.2246 0.6003 -0.8879 0.4535 -0.1660 -0.0141 0.0374 -0.0464 0.2057 46 O23 2pz -0.7745 -4.1524 0.2755 -0.1465 3.6778 -0.2934 0.1687 -0.0353 0.2991 0.0135 47 O23 3d2- -0.0928 -0.0241 -0.0563 -0.0607 0.0022 -0.1099 0.0021 -0.0189 0.0212 0.0065 48 O23 3d1- -0.0302 -0.1441 0.0789 -0.0997 0.1253 -0.0082 -0.0385 0.0079 0.0314 -0.0078 49 O23 3d0 0.0000 -0.0048 -0.0144 -0.0039 0.0020 -0.0990 0.0036 -0.0692 0.0494 0.0167 50 O23 3d1+ -0.0111 -0.0692 0.1352 -0.1421 -0.0752 0.0069 0.0844 -0.0259 -0.0109 0.0011 51 O23 3d2+ -0.1507 0.0420 -0.1550 -0.1398 0.0052 0.1857 0.0084 0.0447 0.0001 -0.0069 52 N12 1s 0.0064 0.0203 -0.0298 0.0859 0.0029 0.0335 -0.2659 0.3286 -1.0155 0.6790 53 N12 2px 0.2329 0.0574 -0.0934 -0.0083 0.3048 -0.1761 0.5993 0.2518 -0.1553 -0.0025 54 N12 2px 0.2991 -0.0632 -0.1611 0.0420 0.8761 -0.8502 -0.9082 -0.4119 0.1051 0.0987 55 N12 2py -0.1470 -0.1040 -0.0609 0.4844 -0.0086 0.1702 -0.2948 0.2110 0.0184 -0.0138 56 N12 2py -0.2203 -0.3168 0.0053 -0.0944 0.1985 -0.0514 0.3585 -0.2851 -0.2518 0.2308 57 N12 2pz 0.0218 0.1322 0.1346 -0.3784 -0.2064 0.0458 -0.1380 -0.3651 -0.1644 0.2078 58 N12 2pz 0.0395 0.2230 0.2426 -0.9702 -0.6756 0.1680 0.1189 0.6097 -0.0197 -0.1168 59 N3 2py 0.1028 -0.1670 0.0829 0.3140 -0.2492 0.2362 0.2834 -0.2681 -0.0380 0.0575 60 N3 2py 0.1355 -0.2001 0.1762 -0.0424 -0.6390 0.6804 -0.3992 0.4704 0.0736 -0.0776 61 N45 1s -0.0060 -0.0364 0.0621 -0.0316 0.0327 0.0358 -0.0543 0.0460 -0.6208 -1.2274 62 N45 2px 0.3173 -0.2629 0.0719 -0.0857 -0.2993 -0.0953 -0.3889 0.5043 0.1240 -0.1314 63 N45 2px 0.3143 -0.2200 0.1448 -0.0910 -0.9402 -0.5808 0.5453 -0.9101 -0.2548 0.0802 64 N45 2py -0.1914 0.2189 0.5167 -0.1111 0.1154 0.1747 0.2870 0.0507 -0.1432 -0.0802 65 N45 2py -0.1242 0.3764 -0.0781 0.0308 -0.2109 -0.0606 -0.4235 -0.1166 0.1116 -0.1651 66 N45 2pz 0.0196 0.1300 0.4548 -0.1597 -0.1320 0.0074 0.1064 0.4605 0.0726 0.1525 67 N45 2pz -0.0135 0.1594 0.9844 -0.3037 -0.5184 -0.0099 -0.1701 -0.7238 0.0087 0.0731 68 N6 2py 0.2291 0.2456 0.2208 0.0279 0.3251 0.1479 -0.3067 -0.2535 0.1263 -0.0028 69 N6 2py 0.2600 0.2912 -0.1337 0.1029 0.7040 0.4693 0.4679 0.4937 -0.1839 -0.0293 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0224 -0.0371 -0.0237 0.0659 0.0778 -0.0728 -0.5293 0.9280 -0.6321 2 FE1 2py 0.0009 -0.0039 -0.0042 0.0183 0.0148 -0.0487 -0.3544 0.6332 -0.4530 3 FE1 2py 0.0276 -0.0389 -0.0199 0.0397 0.0723 0.0323 0.1935 -0.3668 0.3068 4 FE1 2py -0.0304 -0.0257 0.0698 -0.3034 -0.5476 0.6701 -0.0167 0.1891 -0.6402 5 FE1 2py -0.0791 0.1479 -0.0236 -0.0014 0.0915 -2.0403 1.9249 -0.4474 -2.2417 6 FE1 3d2- 0.0007 0.0011 0.0007 -0.0056 -0.0020 -0.0022 0.0028 -0.0009 -0.0023 7 FE1 3d2- -0.0164 0.0169 0.0206 0.0490 0.0130 0.0062 -0.0113 0.0130 0.0115 8 FE1 3d2- 0.3364 -0.5937 -1.2896 -0.4711 0.3262 0.5809 -0.4167 0.0114 0.6051 9 FE1 3d1- 0.0026 -0.0007 0.0040 -0.0005 -0.0029 -0.0038 0.0000 -0.0034 -0.0028 10 FE1 3d1- -0.0233 0.0140 -0.0630 -0.0040 0.0313 0.0110 -0.0067 0.0298 0.0250 11 FE1 3d1- 0.1500 -0.0253 1.1432 0.7389 0.3223 0.2881 -0.2511 0.0434 0.5972 12 FE1 4f3- -0.0151 -0.0103 0.0004 -0.0002 -0.0004 -0.0002 -0.0010 0.0002 0.0010 13 FE1 4f2- -0.0049 0.0065 -0.0084 -0.0033 -0.0043 0.0011 -0.0044 0.0006 0.0007 14 FE1 4f1- -0.0018 0.0010 0.0092 0.0034 0.0013 0.0023 -0.0009 -0.0019 -0.0012 15 FE2 2py 0.0142 -0.0271 0.0125 -0.0885 0.0219 -0.0751 0.7427 0.8115 0.5775 16 FE2 2py 0.0047 -0.0065 0.0031 -0.0207 0.0019 -0.0522 0.4991 0.5563 0.4164 17 FE2 2py 0.0074 -0.0209 0.0095 -0.0670 0.0285 0.0384 -0.2745 -0.3266 -0.2870 18 FE2 2py 0.1526 -0.1724 -0.0091 0.5451 -0.2000 0.6037 0.0908 0.2053 0.6012 19 FE2 2py 0.1195 -0.1128 -0.0527 0.0098 0.0029 -1.8630 -2.0147 0.1764 2.3068 20 FE2 3d2- 0.0020 -0.0006 0.0019 0.0059 0.0021 -0.0012 -0.0039 0.0001 0.0035 21 FE2 3d2- -0.0236 0.0233 -0.0248 -0.0395 -0.0248 -0.0011 0.0179 0.0082 -0.0172 22 FE2 3d2- 0.3888 -0.5500 1.0906 0.2110 0.6009 0.5434 0.4661 -0.1425 -0.6307 23 FE2 3d1- -0.0034 0.0039 0.0057 -0.0037 0.0042 0.0017 0.0029 0.0023 -0.0059 24 FE2 3d1- 0.0188 -0.0227 -0.0680 0.0162 -0.0315 0.0002 -0.0200 -0.0215 0.0364 25 FE2 3d1- 0.1535 -0.1062 1.0258 0.7465 0.2830 -0.3038 -0.2592 0.0355 0.6175 26 FE2 4f3- -0.0164 -0.0101 0.0001 0.0004 -0.0005 0.0002 -0.0005 0.0001 0.0006 27 FE2 4f2- 0.0017 -0.0035 -0.0067 -0.0024 -0.0001 -0.0004 -0.0038 0.0005 0.0005 28 FE2 4f1- -0.0002 -0.0001 -0.0047 -0.0030 -0.0011 0.0011 0.0010 -0.0008 0.0026 29 H23 1s -0.2923 0.5470 0.0365 -0.1220 0.2160 -0.0986 -0.0487 -0.0318 0.0350 30 H23 1s 1.6535 -2.9777 -0.1800 0.6437 -1.2518 1.8747 0.2345 -0.1002 -0.1809 31 O1 2py -0.0029 0.0084 -0.0052 0.0015 -0.0104 0.0167 -0.0018 0.0021 0.0026 32 O1 2py 0.0401 0.0019 0.0309 -0.0124 0.0634 -0.1474 0.0066 -0.0230 -0.0097 33 O1 2py -0.5848 0.0588 0.0619 0.1855 -0.5526 1.0201 -0.0037 0.0858 0.0049 34 O1 3d2- 0.0182 0.0173 -0.0043 -0.0006 -0.0054 -0.0256 0.0009 0.0066 -0.0009 35 O1 3d1- 0.0064 -0.0033 0.0431 0.0145 0.0075 0.0005 0.0098 -0.0011 0.0038 36 O23 1s -0.2080 0.3265 0.0248 0.0843 -0.2954 -0.3799 -0.0160 0.0462 0.0181 37 O23 1s -0.8355 1.3730 0.1096 0.1565 -0.7479 -1.3355 -0.0672 0.2431 0.0521 38 O23 2px 0.0000 0.0000 0.0078 -0.0046 0.0182 -0.0220 0.0053 0.0235 -0.0045 39 O23 2px 0.1368 -0.0891 -0.0493 0.0504 -0.1780 0.2337 -0.0067 -0.0550 0.0061 40 O23 2px 0.4909 -2.4399 -0.0972 0.1769 -0.0541 1.7769 0.1465 -0.0267 -0.0938 41 O23 2py -0.0178 0.0199 0.0023 -0.0057 0.0119 -0.0044 0.0051 0.0454 -0.0031 42 O23 2py 0.1505 -0.3011 -0.0137 0.0782 -0.1873 0.1042 0.0001 -0.1429 -0.0031 43 O23 2py 1.8968 -2.5328 -0.1376 0.5383 -1.1689 5.1511 0.2717 0.1264 -0.1993 44 O23 2pz -0.0003 0.0089 -0.0449 0.0490 0.0166 -0.0041 -0.0120 0.0027 0.0180 45 O23 2pz -0.0083 -0.0336 0.2909 -0.4073 -0.1570 0.0105 -0.0287 -0.0057 -0.1963 46 O23 2pz -0.1464 0.3824 0.7594 1.5800 0.6745 0.0312 1.6526 -0.2757 -2.1732 47 O23 3d2- -0.0189 -0.0133 0.0033 0.0036 -0.0056 -0.0201 -0.0008 -0.0055 0.0028 48 O23 3d1- -0.0121 0.0174 0.0071 0.0003 0.0010 0.0027 0.0367 -0.0079 -0.0344 49 O23 3d0 -0.0302 0.0534 0.0137 0.0069 -0.0236 0.0022 -0.0032 0.0017 0.0042 50 O23 3d1+ -0.0060 0.0127 -0.0447 -0.0189 -0.0058 0.0004 0.0081 -0.0032 -0.0231 51 O23 3d2+ -0.0382 -0.0221 -0.0039 0.0016 -0.0041 -0.0192 0.0008 0.0107 -0.0012 52 N12 1s -0.4206 0.4779 -0.1656 -0.1043 -0.0575 -0.1655 0.1726 -0.0550 -0.2098 53 N12 2px -0.3982 -0.2788 -0.3796 -0.0599 0.0596 0.0371 -0.0094 -0.0074 0.0008 54 N12 2px 0.6527 0.6120 1.1498 0.2535 -0.2060 -0.0350 -0.0396 0.0744 0.0071 55 N12 2py 0.1945 0.1899 0.0216 -0.2410 -0.4821 -0.1032 0.0565 0.0087 -0.1159 56 N12 2py -0.4306 -0.2419 -0.0851 0.4958 1.0019 0.6965 -0.3717 0.0639 0.4901 57 N12 2pz -0.0734 0.1097 0.2598 0.2820 0.4881 -0.0787 0.0594 -0.0160 -0.0288 58 N12 2pz 0.0690 -0.1984 -0.8290 -0.8361 -1.1654 0.5258 -0.4078 0.1379 0.2258 59 N3 2py -0.2438 -0.1145 0.3628 -0.0445 -0.2856 -0.0844 0.0246 0.0129 -0.0469 60 N3 2py 0.4278 0.1739 -1.0947 -0.0152 0.6741 0.3867 -0.1250 -0.0369 0.2117 61 N45 1s -0.2522 0.3548 0.1924 0.0380 0.0317 -0.1414 -0.1783 -0.0071 0.1970 62 N45 2px -0.4125 -0.3181 0.3236 0.0524 0.0903 0.0315 0.0190 -0.0120 -0.0092 63 N45 2px 0.6149 0.7096 -0.9959 -0.1642 -0.3474 -0.0301 0.0291 0.0717 0.0004 64 N45 2py 0.2267 0.2462 -0.0596 0.4624 -0.2056 -0.0872 -0.0404 0.0237 0.0985 65 N45 2py -0.4543 -0.3662 0.1878 -0.9684 0.4325 0.6293 0.3659 -0.0511 -0.4785 66 N45 2pz 0.0699 -0.0334 0.1736 0.5767 -0.1836 0.0700 0.0780 -0.0055 -0.0405 67 N45 2pz -0.1394 0.0591 -0.6573 -1.4323 0.2966 -0.4655 -0.4647 -0.0015 0.2559 68 N6 2py -0.3166 -0.0660 -0.2891 0.2283 -0.1936 -0.0712 -0.0358 0.0233 0.0607 69 N6 2py 0.6228 0.0380 0.9175 -0.4245 0.5426 0.3402 0.1571 -0.0901 -0.2487 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1167 2.3348 0.4649 0.9314 1.8313 3.6586 0.0627 0.0314 0.0628 0.0314 2px 2.0900 2.1983 0.0000 0.0000 1.5326 3.6208 0.6068 0.3496 0.5700 1.1752 2pz 2.2669 2.4462 0.0000 0.0000 1.6487 3.2755 1.2616 1.5734 1.1605 0.5895 3d0 1.9553 1.0530 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1188 1.2538 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0484 1.1173 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0913 2.1809 0.0000 0.0000 1.9079 3.2401 1.8305 -0.0147 1.7430 -0.0176 3d2- 1.0366 1.1093 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1290 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8682 14.9366 0.4649 0.9314 6.9430 13.8397 3.7616 1.9397 3.5364 1.7785 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17075265 0.00000000 -3.16625449 Total nuclear -0.00113384 0.00000000 1.19052737 Total 0.16961882 0.00000000 -1.97572712 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.65377151 0.00000000 0.95976583 -214.66844306 0.00000000 -454.39715340 Total nuclear 184.04612900 0.00000000 -0.00004574 184.03777158 0.00000000 456.84632035 Total -30.60764251 0.00000000 0.95972008 -30.63067148 0.00000000 2.44916695 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87902672 0.00000000 1.43964874 119.85701939 0.00000000 -239.73604611 Total nuclear -136.39591697 0.00000000 -0.00006862 -136.40845309 0.00000000 272.80437006 Total -16.51689025 0.00000000 1.43958012 -16.55143370 0.00000000 33.06832395 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000041 0.00000044 0.00000085 VJTIP -0.00000050 -0.00000214 -0.00000264 VJTIM 0.00000405 0.00000073 0.00000479 ATVX -0.00001339 -0.00000371 -0.00001710 AIVX -0.00000649 -0.00000059 -0.00000708 VJAIP -0.00000310 0.00000164 -0.00000146 VJAIM -0.00000313 0.00000131 -0.00000182 BVATP 0.00000028 -0.00000016 0.00000012 BVATM -0.00000016 -0.00000096 -0.00000111 BJATP 0.00000337 -0.00000077 0.00000261 BJATM 0.00000239 -0.00000059 0.00000179 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001625 -0.00000480 -0.00002105 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7823 -4.5227 -3.2154 -3.2106 -2.9644 -2.9628 -1.5561 -1.5325 -0.9706 -0.8946 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0004 0.0005 -0.0004 0.0174 0.0080 -0.0333 -0.0148 2 FE1 1s 0.0010 0.7578 -0.0005 -0.0004 0.0011 -0.0019 0.0366 0.0167 -0.0703 -0.0326 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0029 0.0258 0.0122 -0.0581 -0.0212 4 FE1 1s 0.0019 0.0259 0.0077 0.0035 0.0013 -0.0067 -0.0588 -0.0291 0.0668 -0.0064 5 FE1 1s -0.0076 -0.0158 0.0274 0.0230 -0.0011 0.0041 0.0077 0.0207 -0.0830 0.0721 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0001 -0.0016 0.0033 0.0024 0.0044 -0.0338 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1076 -0.0267 0.0020 -0.0044 -0.0008 -0.0067 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7116 -0.1763 0.0141 -0.0302 -0.0060 -0.0472 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3854 -0.0949 0.0051 -0.0108 -0.0033 -0.0223 10 FE1 2px -0.0025 0.0002 0.0019 -0.0033 -0.0060 -0.0016 -0.0091 0.0198 0.0054 0.0392 11 FE1 2px 0.0007 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0042 -0.0059 -0.0010 -0.0031 12 FE1 2pz 0.0000 -0.0001 -0.0007 -0.0006 0.0263 -0.1067 -0.0047 -0.0022 0.0076 0.0008 13 FE1 2pz -0.0001 -0.0003 -0.0049 -0.0038 0.1744 -0.7065 -0.0326 -0.0150 0.0535 0.0060 14 FE1 2pz -0.0001 0.0005 -0.0028 -0.0022 0.0968 -0.3897 -0.0136 -0.0060 0.0229 -0.0031 15 FE1 2pz -0.0001 -0.0050 -0.0108 -0.0069 0.0006 -0.0020 0.0138 0.0062 -0.0069 0.0687 16 FE1 2pz 0.0010 0.0033 -0.0082 -0.0065 -0.0001 0.0025 -0.0055 -0.0065 0.0237 0.0390 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0075 -0.0001 0.1293 -0.0034 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0005 -0.0021 0.0005 0.0527 -0.0070 19 FE1 3d0 0.0016 0.0025 -0.0011 -0.0015 0.0019 -0.0069 0.0013 -0.0028 0.0157 -0.0871 20 FE1 3d1+ 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001 0.0060 -0.0121 -0.0127 -0.0398 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0048 -0.0099 -0.0054 -0.0196 22 FE1 3d1+ 0.0037 0.0000 -0.0008 0.0006 -0.0001 -0.0002 0.0017 -0.0046 -0.0022 -0.0267 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0003 0.0000 -0.0045 0.0094 0.0032 0.0201 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0004 -0.0001 -0.0031 0.0074 0.0010 0.0099 25 FE1 3d2+ 0.0032 -0.0001 0.0007 -0.0022 -0.0007 0.0002 0.0002 -0.0019 -0.0010 -0.0125 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0012 -0.0024 -0.0004 -0.0002 -0.0002 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0017 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 -0.0008 -0.0001 -0.0010 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0003 0.0003 0.0004 30 FE2 1s 0.4360 -0.0006 0.0010 0.0011 0.0002 -0.0006 0.0186 0.0088 -0.0478 0.0337 31 FE2 1s 0.7787 -0.0013 0.0014 0.0018 0.0000 -0.0002 0.0402 0.0192 -0.1047 0.0715 32 FE2 1s 0.5026 -0.0004 0.0033 0.0025 0.0012 -0.0041 0.0286 0.0138 -0.0833 0.0701 33 FE2 1s 0.0096 -0.0017 -0.0069 -0.0045 -0.0033 0.0116 -0.0911 -0.0432 0.1876 -0.0759 34 FE2 1s 0.0028 0.0080 -0.0302 -0.0238 0.0013 -0.0038 0.0079 -0.0131 0.0197 -0.0527 35 FE2 1s 0.0009 0.0006 -0.0029 -0.0025 0.0000 0.0007 -0.0010 -0.0015 0.0089 0.0180 36 FE2 2px 0.0000 0.0000 0.0674 -0.0903 0.0001 0.0001 0.0018 -0.0039 -0.0005 -0.0061 37 FE2 2px 0.0000 0.0000 0.4482 -0.6003 0.0010 0.0004 0.0127 -0.0276 -0.0034 -0.0437 38 FE2 2px 0.0007 0.0000 0.2284 -0.3060 0.0006 0.0002 0.0041 -0.0081 -0.0022 -0.0201 39 FE2 2px 0.0020 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0108 0.0221 0.0032 0.0421 40 FE2 2px -0.0050 0.0001 -0.0011 -0.0001 -0.0002 -0.0001 -0.0064 0.0111 0.0098 0.0705 41 FE2 2pz -0.0003 0.0000 0.0901 0.0672 0.0004 -0.0014 0.0045 0.0021 -0.0072 -0.0034 42 FE2 2pz -0.0015 0.0002 0.5987 0.4471 0.0024 -0.0095 0.0319 0.0145 -0.0518 -0.0247 43 FE2 2pz -0.0018 0.0000 0.3080 0.2301 0.0013 -0.0048 0.0098 0.0045 -0.0092 -0.0279 44 FE2 2pz 0.0001 -0.0027 -0.0120 -0.0083 -0.0027 0.0096 -0.0360 -0.0180 0.0312 0.1364 45 FE2 2pz 0.0005 0.0021 -0.0084 -0.0069 0.0004 -0.0014 0.0002 -0.0028 -0.0196 0.0806 46 FE2 3d0 0.0016 0.0007 -0.0005 -0.0003 0.0001 -0.0001 -0.0019 -0.0004 0.0303 0.0113 47 FE2 3d0 0.0017 -0.0002 -0.0020 -0.0017 -0.0012 0.0044 -0.0029 -0.0016 0.0203 0.0046 48 FE2 3d0 -0.0074 -0.0018 -0.0045 0.0015 -0.0009 0.0030 0.0007 0.0052 -0.0152 0.0876 49 FE2 3d1+ 0.0075 -0.0001 -0.0010 0.0027 0.0000 0.0000 -0.0011 0.0076 -0.0011 0.0253 50 FE2 3d1+ 0.0045 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0014 0.0067 -0.0021 0.0003 51 FE2 3d1+ 0.0063 -0.0002 -0.0017 0.0027 0.0004 0.0001 0.0057 -0.0116 -0.0069 -0.0466 52 FE2 3d2+ 0.0071 -0.0001 0.0000 0.0012 0.0004 0.0001 0.0001 0.0042 -0.0054 -0.0086 53 FE2 3d2+ 0.0040 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0001 0.0034 -0.0039 -0.0133 54 FE2 3d2+ 0.0015 0.0001 -0.0005 0.0012 -0.0005 -0.0002 0.0005 0.0013 0.0016 -0.0099 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0006 0.0002 -0.0001 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0001 0.0037 0.0000 0.0000 -0.0003 0.0007 0.0002 0.0016 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0007 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0007 -0.0003 0.0005 -0.0001 59 H1 1s -0.0018 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.1003 0.0654 -0.1326 -0.1483 60 H1 1s -0.0026 -0.0008 0.0001 0.0013 0.0005 0.0000 -0.0077 0.0142 -0.0482 -0.0468 61 H23 1s 0.0021 0.0001 0.0001 -0.0003 -0.0001 0.0002 -0.0722 -0.1430 -0.2260 0.1346 62 H23 1s 0.0026 -0.0018 0.0022 0.0005 0.0000 -0.0007 0.0034 -0.0155 -0.0876 0.0168 63 O1 1s -0.0024 -0.0006 -0.0032 0.0007 0.0042 -0.0020 0.3760 -0.2202 -0.0122 -0.0532 64 O1 1s 0.0014 -0.0007 0.0063 -0.0009 -0.0044 0.0009 -0.4432 0.2662 0.0239 0.1056 65 O1 2px -0.0054 -0.0004 -0.0038 0.0001 0.0035 -0.0018 -0.0345 0.0365 -0.2872 -0.3213 66 O1 2px -0.0045 0.0006 -0.0034 -0.0016 0.0021 -0.0019 -0.0149 0.0155 -0.2324 -0.2734 67 O1 2px 0.0013 0.0018 0.0000 -0.0006 0.0003 0.0009 -0.0239 0.0027 -0.0220 -0.0731 68 O1 2pz -0.0109 0.0007 -0.0038 -0.0003 -0.0037 0.0010 -0.0124 0.0208 0.0103 0.1693 69 O1 2pz -0.0077 -0.0002 -0.0040 0.0003 -0.0033 0.0007 -0.0091 0.0138 0.0119 0.1334 70 O1 2pz -0.0019 0.0017 -0.0043 -0.0018 0.0014 -0.0030 -0.0053 0.0085 0.0379 -0.0378 71 O1 3d0 0.0002 0.0001 0.0001 -0.0004 -0.0003 -0.0004 0.0047 -0.0031 0.0061 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0015 -0.0004 0.0014 -0.0006 -0.0006 0.0004 0.0024 0.0014 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0153 0.0091 -0.0074 -0.0089 74 O23 1s 0.0009 -0.0013 -0.0015 -0.0037 -0.0018 -0.0066 0.3064 0.5328 -0.0084 0.0243 75 O23 1s 0.0000 -0.0011 0.0034 0.0084 0.0035 0.0043 -0.3546 -0.6317 0.0200 -0.0689 76 O23 2px -0.0012 0.0006 0.0013 0.0015 0.0000 0.0027 0.0006 0.0284 0.2530 -0.0393 77 O23 2px 0.0001 -0.0005 0.0032 0.0005 -0.0013 0.0017 0.0000 0.0090 0.2009 -0.0532 78 O23 2px 0.0062 -0.0020 0.0019 -0.0015 0.0013 -0.0005 0.0159 0.0069 0.0081 -0.0875 79 O23 2py -0.0038 0.0010 0.0014 0.0040 0.0019 0.0051 0.0057 0.0422 0.4158 -0.3023 80 O23 2py -0.0014 -0.0007 0.0031 0.0036 0.0019 0.0036 0.0008 0.0173 0.3332 -0.2620 81 O23 2py -0.0016 -0.0035 0.0015 0.0009 0.0005 -0.0015 0.0253 0.0280 0.0175 -0.0444 82 O23 2pz 0.0067 0.0007 -0.0009 -0.0028 0.0021 0.0044 0.0123 -0.0137 -0.0391 0.0794 83 O23 2pz 0.0051 -0.0008 -0.0007 -0.0045 0.0023 0.0035 0.0085 -0.0073 -0.0229 0.0721 84 O23 2pz 0.0119 0.0030 -0.0060 -0.0090 0.0007 -0.0058 0.0101 -0.0211 0.0510 -0.2559 85 O23 3d2- 0.0004 0.0003 0.0009 0.0006 -0.0003 0.0014 -0.0107 -0.0185 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0006 -0.0005 -0.0020 0.0010 0.0019 0.0005 0.0009 -0.0032 0.0053 87 O23 3d0 0.0000 0.0002 -0.0006 0.0000 0.0006 -0.0006 0.0033 0.0066 0.0102 -0.0082 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0005 -0.0002 0.0009 0.0001 0.0002 -0.0020 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0059 0.0113 0.0066 -0.0027 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0008 -0.0018 -0.0012 -0.0013 0.0071 0.0092 91 N12 2px -0.0004 0.0001 0.0000 0.0000 0.0004 0.0015 0.0016 0.0024 -0.0161 -0.0227 92 N12 2px -0.0011 -0.0005 -0.0009 -0.0002 0.0018 0.0014 0.0043 -0.0035 -0.0105 -0.0377 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0036 0.0028 -0.0283 -0.0424 94 N12 2py 0.0009 -0.0006 -0.0012 -0.0019 0.0007 0.0014 0.0023 0.0027 -0.0146 -0.0562 95 N12 2pz -0.0005 0.0001 0.0000 -0.0001 0.0008 0.0019 0.0032 0.0025 -0.0215 -0.0360 96 N12 2pz -0.0012 -0.0012 0.0009 0.0002 0.0002 0.0045 0.0006 0.0031 -0.0228 -0.0273 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 -0.0002 0.0029 0.0043 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0007 -0.0017 -0.0003 0.0086 0.0117 99 N3 2px -0.0004 -0.0015 0.0009 0.0003 -0.0005 0.0014 -0.0003 -0.0002 -0.0016 0.0140 100 N3 2pz 0.0004 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 0.0007 -0.0134 -0.0215 101 N3 2pz 0.0012 -0.0015 0.0001 0.0005 -0.0036 0.0018 0.0037 0.0003 -0.0162 -0.0263 102 N45 1s -0.0001 0.0000 -0.0010 -0.0025 -0.0001 0.0002 -0.0040 0.0023 0.0223 -0.0295 103 N45 2px 0.0042 -0.0001 0.0008 0.0022 0.0001 0.0000 0.0083 -0.0068 -0.0524 0.0713 104 N45 2px 0.0040 -0.0003 0.0010 0.0047 0.0007 0.0006 0.0145 -0.0187 -0.0487 0.0227 105 N45 2py 0.0072 -0.0001 0.0013 0.0041 0.0002 0.0000 0.0148 -0.0127 -0.0906 0.1214 106 N45 2py 0.0027 -0.0002 0.0019 0.0056 -0.0003 0.0005 0.0126 -0.0078 -0.0695 0.0983 107 N45 2pz -0.0058 0.0001 -0.0009 -0.0034 -0.0002 0.0000 -0.0127 0.0102 0.0744 -0.0964 108 N45 2pz -0.0081 0.0003 -0.0031 -0.0029 -0.0002 -0.0002 -0.0045 0.0169 0.0718 -0.1067 109 N6 1s 0.0025 -0.0001 -0.0016 0.0007 0.0000 0.0001 0.0013 -0.0040 0.0073 -0.0426 110 N6 2px 0.0088 -0.0002 -0.0025 0.0021 0.0002 0.0002 0.0089 -0.0202 0.0332 -0.2121 111 N6 2px 0.0113 -0.0001 -0.0027 0.0019 0.0003 -0.0002 0.0113 -0.0246 0.0214 -0.2138 112 N6 2pz 0.0063 -0.0001 -0.0017 0.0016 0.0002 0.0001 0.0062 -0.0147 0.0234 -0.1502 113 N6 2pz 0.0066 -0.0001 -0.0029 0.0022 0.0003 0.0001 0.0104 -0.0145 0.0206 -0.1652 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8813 -0.8110 -0.8002 -0.7675 -0.7548 -0.7232 -0.7108 -0.8870 -0.8250 -1.1145 1 FE1 1s -0.0280 -0.0372 0.0187 0.0015 0.0119 -0.0056 0.0032 -0.0002 -0.0003 -0.0012 2 FE1 1s -0.0610 -0.0703 0.0358 0.0023 0.0208 -0.0106 0.0044 -0.0005 0.0000 -0.0020 3 FE1 1s -0.0429 -0.0984 0.0469 0.0075 0.0416 -0.0241 0.0080 -0.0006 -0.0021 -0.0061 4 FE1 1s -0.0029 0.0627 0.0030 0.0310 0.0698 0.1715 0.1158 0.0046 0.0073 0.0202 5 FE1 1s 0.0356 -0.1600 -0.1075 -0.1336 -0.3002 -0.3509 -0.2269 -0.0199 0.0107 0.0236 6 FE1 1s -0.0571 0.0029 -0.0038 -0.0015 0.0328 -0.0032 0.0645 -0.0028 -0.0038 0.0046 7 FE1 2px 0.0044 -0.0031 -0.0041 0.0060 -0.0005 0.0045 -0.0031 0.0004 -0.0025 0.0005 8 FE1 2px 0.0310 -0.0223 -0.0294 0.0429 -0.0033 0.0322 -0.0218 0.0030 -0.0177 0.0036 9 FE1 2px 0.0133 -0.0118 -0.0071 0.0275 0.0054 0.0313 -0.0289 0.0030 -0.0021 0.0016 10 FE1 2px -0.0254 0.0236 0.0318 -0.0033 0.0027 -0.0168 0.0014 -0.0137 0.0721 -0.0064 11 FE1 2px 0.0165 0.0516 0.0149 -0.1150 -0.0333 -0.1358 0.1341 -0.0034 -0.0556 -0.0019 12 FE1 2pz 0.0022 -0.0032 0.0021 0.0027 0.0072 0.0020 0.0043 -0.0001 0.0003 -0.0001 13 FE1 2pz 0.0154 -0.0225 0.0152 0.0191 0.0508 0.0142 0.0308 -0.0004 0.0026 -0.0006 14 FE1 2pz -0.0049 -0.0305 0.0202 0.0190 0.0558 0.0182 0.0391 -0.0003 0.0016 0.0011 15 FE1 2pz 0.1213 0.0419 -0.0526 -0.0717 -0.2161 -0.1502 -0.1994 0.0031 -0.0150 -0.0253 16 FE1 2pz 0.0873 0.1128 -0.0308 0.0040 -0.0954 0.0455 -0.1195 0.0090 0.0024 -0.0135 17 FE1 3d0 -0.0268 -0.1944 0.1175 -0.1953 -0.4762 0.5154 0.2876 -0.0247 0.0578 0.0354 18 FE1 3d0 -0.0193 -0.0743 0.0448 -0.0781 -0.1860 0.2105 0.1259 -0.0099 0.0197 0.0202 19 FE1 3d0 -0.1255 0.0641 0.0212 0.0692 0.0915 0.1979 0.0849 0.0048 0.0163 0.0054 20 FE1 3d1+ 0.0302 0.0070 -0.0336 0.0058 0.0248 -0.0658 0.0112 -0.2950 0.4144 0.0225 21 FE1 3d1+ 0.0158 0.0057 -0.0217 -0.0123 0.0022 -0.0541 0.0340 -0.0978 0.1234 0.0099 22 FE1 3d1+ 0.0197 0.0098 0.0107 -0.1484 -0.0097 -0.1454 0.1654 -0.0079 -0.1303 0.0007 23 FE1 3d2+ -0.0150 0.0119 0.0371 0.0341 -0.0125 0.0100 -0.0157 -0.8091 -0.3040 0.0025 24 FE1 3d2+ -0.0073 0.0051 0.0232 0.0382 -0.0089 0.0196 -0.0236 -0.2497 -0.0797 0.0011 25 FE1 3d2+ -0.0021 0.0105 0.0785 -0.0179 0.0378 0.0243 -0.0289 0.0171 -0.0202 -0.0025 26 FE1 4f0 0.0005 0.0008 -0.0003 0.0000 0.0011 -0.0003 0.0012 0.0000 -0.0001 0.0002 27 FE1 4f1+ -0.0008 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0004 -0.0006 0.0000 28 FE1 4f2+ 0.0008 -0.0003 -0.0014 -0.0009 0.0004 0.0009 -0.0010 -0.0003 -0.0006 -0.0001 29 FE1 4f3+ 0.0006 0.0005 -0.0001 0.0004 0.0010 0.0006 0.0010 -0.0002 0.0000 0.0001 30 FE2 1s 0.0425 0.0017 0.0015 0.0018 0.0054 0.0100 0.0110 -0.0039 0.0155 0.0035 31 FE2 1s 0.0890 0.0096 -0.0004 0.0042 0.0103 0.0216 0.0228 -0.0073 0.0293 0.0071 32 FE2 1s 0.0918 -0.0159 0.0164 0.0037 0.0178 0.0234 0.0293 -0.0048 0.0190 0.0062 33 FE2 1s -0.0796 -0.1340 0.0101 -0.0593 -0.1191 -0.1825 -0.1647 0.0014 -0.0165 -0.0304 34 FE2 1s -0.0137 0.2175 0.0868 0.1448 0.2840 0.3664 0.2118 0.0193 -0.0045 -0.0232 35 FE2 1s 0.0355 0.0245 -0.0109 -0.0077 -0.0432 -0.0032 -0.0636 0.0026 0.0001 -0.0039 36 FE2 2px 0.0039 0.0053 0.0108 -0.0019 0.0003 -0.0003 -0.0007 0.0002 0.0016 0.0002 37 FE2 2px 0.0278 0.0382 0.0781 -0.0134 0.0020 -0.0021 -0.0053 0.0017 0.0116 0.0014 38 FE2 2px 0.0143 0.0188 0.0385 -0.0084 0.0046 0.0058 -0.0074 0.0050 -0.0121 -0.0005 39 FE2 2px -0.0239 -0.0630 -0.1289 -0.0172 -0.0090 -0.0276 0.0419 -0.0080 -0.0709 -0.0013 40 FE2 2px -0.0569 -0.0743 -0.1437 0.0858 -0.0264 0.0026 -0.0024 -0.0278 0.1289 -0.0015 41 FE2 2pz -0.0065 0.0082 -0.0033 0.0014 0.0021 0.0025 0.0026 -0.0001 0.0006 -0.0002 42 FE2 2pz -0.0469 0.0591 -0.0235 0.0099 0.0151 0.0184 0.0189 -0.0008 0.0041 -0.0015 43 FE2 2pz -0.0456 0.0376 -0.0155 0.0069 0.0115 0.0174 0.0195 -0.0007 0.0016 0.0033 44 FE2 2pz 0.2358 -0.1618 0.0583 -0.0588 -0.1331 -0.1483 -0.1564 0.0043 -0.0136 -0.0282 45 FE2 2pz 0.1325 -0.0310 0.0390 -0.0038 0.0097 0.0226 -0.0302 0.0034 -0.0012 -0.0071 46 FE2 3d0 0.0161 0.0199 -0.0030 0.0048 0.0115 0.0458 0.0444 0.0078 0.0142 -0.4514 47 FE2 3d0 0.0118 0.0159 -0.0050 0.0003 -0.0039 0.0150 0.0084 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-0.0148 -0.0411 -0.0090 0.0363 -0.0026 -0.0118 0.0346 -0.0007 60 H1 1s -0.0011 0.0125 -0.0707 -0.0420 -0.0311 -0.0299 0.0523 -0.0197 0.0326 -0.0019 61 H23 1s -0.1446 0.0198 0.0124 0.0103 -0.0702 0.0236 0.0289 0.0103 -0.0289 -0.0123 62 H23 1s -0.0704 0.0780 0.0254 0.0242 -0.0463 0.0676 -0.0580 0.0190 -0.0288 -0.0002 63 O1 1s 0.0134 0.0000 -0.0316 -0.0297 -0.0109 0.0037 0.0001 -0.0204 0.0154 -0.0042 64 O1 1s -0.0390 0.0021 0.0128 0.0548 -0.0013 -0.0727 0.0499 0.0282 0.0199 0.0150 65 O1 2px 0.1340 0.0004 -0.0458 -0.0860 -0.0171 0.0596 -0.0047 -0.0352 0.0898 -0.0027 66 O1 2px 0.1278 -0.0087 -0.0055 -0.0646 -0.0066 0.0814 -0.0156 -0.0277 0.0486 -0.0065 67 O1 2px 0.0557 -0.0119 0.0747 0.0156 0.0147 0.0831 -0.0637 0.0099 -0.0320 -0.0004 68 O1 2pz 0.0366 0.3015 0.2395 -0.0172 0.1232 0.1134 0.1003 -0.0324 0.2856 0.0031 69 O1 2pz 0.0350 0.2513 0.2090 -0.0375 0.0994 0.0811 0.0879 -0.0164 0.2259 -0.0008 70 O1 2pz -0.1806 0.0476 -0.0151 0.1923 0.1833 0.2587 0.0751 -0.0084 0.1422 0.0076 71 O1 3d0 -0.0042 -0.0012 -0.0016 0.0032 -0.0003 -0.0043 -0.0004 -0.0003 -0.0034 -0.0002 72 O1 3d1+ -0.0039 -0.0026 -0.0011 0.0031 0.0005 0.0015 -0.0008 0.0005 0.0027 0.0001 73 O1 3d2+ 0.0045 -0.0013 -0.0008 -0.0022 -0.0016 0.0025 0.0009 -0.0007 0.0013 0.0000 74 O23 1s -0.0594 0.0335 0.0115 0.0120 -0.0426 0.0082 -0.0236 0.0191 -0.0079 -0.0023 75 O23 1s 0.1008 -0.0176 -0.0010 -0.0101 0.1031 0.0224 -0.0441 -0.0274 -0.0315 -0.0006 76 O23 2px 0.0875 -0.0826 -0.1835 -0.5363 0.3632 0.1912 -0.2394 -0.0866 0.0318 -0.0706 77 O23 2px 0.0751 -0.0444 -0.1415 -0.4391 0.3060 0.1687 -0.2237 -0.0844 0.0089 -0.0651 78 O23 2px 0.0375 0.0483 0.1028 -0.0301 0.1099 0.1850 -0.2245 0.0248 -0.0761 0.0018 79 O23 2py 0.3198 -0.0233 0.0758 0.2762 -0.0515 -0.1570 0.1002 0.0125 0.0688 0.0664 80 O23 2py 0.2596 0.0150 0.0585 0.2266 -0.0516 -0.1384 0.0492 0.0185 0.0289 0.0645 81 O23 2py 0.0324 0.0340 -0.0169 0.0186 -0.0200 -0.0775 0.0394 -0.0059 -0.0060 0.0058 82 O23 2pz 0.2884 0.1868 -0.4009 0.1676 0.1912 0.2959 0.3576 0.0134 -0.2299 0.0617 83 O23 2pz 0.2346 0.1334 -0.3391 0.1540 0.1487 0.2555 0.2743 -0.0015 -0.1791 0.0580 84 O23 2pz -0.2248 0.1732 0.1210 0.0334 0.4027 0.2593 0.4594 0.0155 -0.1384 0.0005 85 O23 3d2- -0.0073 -0.0005 0.0021 0.0011 -0.0049 0.0018 0.0037 0.0018 -0.0013 -0.0002 86 O23 3d1- 0.0012 0.0010 -0.0035 0.0011 -0.0008 0.0016 -0.0039 -0.0009 0.0029 -0.0004 87 O23 3d0 0.0050 -0.0006 0.0018 -0.0016 0.0037 -0.0041 -0.0057 0.0005 0.0025 0.0004 88 O23 3d1+ 0.0019 0.0014 -0.0002 0.0031 -0.0020 -0.0015 0.0015 0.0023 0.0009 -0.0003 89 O23 3d2+ 0.0028 0.0003 -0.0007 0.0017 0.0014 -0.0027 -0.0003 0.0019 0.0001 0.0010 90 N12 1s 0.0203 0.0644 -0.0406 -0.0563 -0.0754 -0.0601 0.0001 -0.0009 -0.0102 -0.0007 91 N12 2px -0.0501 -0.1480 0.1001 0.1386 0.1839 0.1426 -0.0045 -0.0035 0.0308 0.0019 92 N12 2px -0.0565 -0.1498 0.0805 0.2164 0.1870 0.2455 -0.0803 0.0179 0.0726 0.0014 93 N12 2py -0.0849 -0.2618 0.1667 0.2436 0.3203 0.2555 -0.0122 0.0149 0.0473 0.0030 94 N12 2py -0.0995 -0.2193 0.1779 0.2306 0.3056 0.2784 -0.0032 0.0150 0.0592 0.0018 95 N12 2pz -0.0706 -0.2173 0.1394 0.1955 0.2445 0.2180 -0.0055 0.0038 0.0394 0.0038 96 N12 2pz -0.0737 -0.2634 0.1599 0.2332 0.3315 0.2305 0.0189 0.0115 0.0749 0.0069 97 N3 1s 0.0079 0.0227 -0.0110 0.0306 -0.0250 0.0407 -0.0774 0.0021 0.0099 -0.0019 98 N3 2px 0.0224 0.0594 -0.0280 0.0782 -0.0741 0.1152 -0.2046 0.0093 0.0242 -0.0045 99 N3 2px 0.0267 0.0210 -0.0086 0.1039 -0.0425 0.1222 -0.2254 0.0159 0.0496 -0.0038 100 N3 2pz -0.0428 -0.1138 0.0530 -0.1675 0.1281 -0.2207 0.4123 -0.0168 -0.0602 0.0091 101 N3 2pz -0.0404 -0.1408 0.0723 -0.2028 0.1703 -0.2803 0.5110 -0.0296 -0.1110 0.0102 102 N45 1s -0.0849 0.0283 -0.0646 0.0250 0.0021 0.0120 0.0247 -0.0092 0.0401 0.0032 103 N45 2px 0.2110 -0.0701 0.1553 -0.0586 -0.0099 -0.0306 -0.0610 0.0231 -0.1012 -0.0096 104 N45 2px 0.2238 -0.0043 0.2419 -0.1242 -0.0069 -0.0446 -0.0564 0.0343 -0.1626 -0.0056 105 N45 2py 0.3653 -0.1125 0.2857 -0.1102 -0.0132 -0.0508 -0.1111 0.0414 -0.1734 -0.0071 106 N45 2py 0.3079 -0.0811 0.2172 -0.0714 -0.0398 -0.0357 -0.1116 0.0377 -0.1487 -0.0040 107 N45 2pz -0.2973 0.0851 -0.2329 0.0853 0.0106 0.0381 0.0844 -0.0347 0.1426 0.0129 108 N45 2pz -0.3336 0.1558 -0.2730 0.1412 0.0096 0.0840 0.1440 -0.0363 0.1707 0.0079 109 N6 1s -0.0200 0.0475 0.0333 -0.0132 0.0115 0.0155 0.0028 0.0096 -0.0424 -0.0006 110 N6 2px -0.0967 0.2361 0.1719 -0.0634 0.0596 0.0793 0.0126 0.0487 -0.2090 -0.0010 111 N6 2px -0.0637 0.2302 0.2171 -0.0681 0.0774 0.0907 0.0048 0.0541 -0.2290 0.0029 112 N6 2pz -0.0655 0.1652 0.1274 -0.0438 0.0396 0.0527 0.0064 0.0355 -0.1482 -0.0009 113 N6 2pz -0.0708 0.2008 0.1262 -0.0610 0.0487 0.0626 0.0382 0.0377 -0.1673 0.0004 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8418 -0.9653 -0.2310 -0.1989 -0.1734 -0.1617 -0.1409 -0.1314 -0.1043 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0059 -0.0168 -0.0016 0.0001 0.0003 0.0012 -0.0233 2 FE1 1s -0.0057 -0.0031 -0.0008 0.0165 -0.0359 -0.0024 0.0038 0.0005 0.0040 -0.0518 3 FE1 1s -0.0020 -0.0114 -0.0008 -0.0012 -0.0391 -0.0080 -0.0133 0.0016 -0.0040 -0.0491 4 FE1 1s -0.0004 0.0403 -0.0067 -0.0279 0.3477 0.0730 0.1018 -0.0687 0.0997 0.6434 5 FE1 1s 0.0458 0.0067 0.0620 -1.8192 -1.9639 -0.5768 0.3509 0.3013 -3.3158 -0.3784 6 FE1 1s 0.0074 0.0054 0.0030 -0.0799 0.6316 0.0627 -0.8642 -0.1153 -3.4659 -2.0929 7 FE1 2px 0.0004 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0020 0.0004 0.0005 8 FE1 2px 0.0033 -0.0020 -0.0017 0.0007 -0.0011 0.0124 -0.0008 -0.0147 0.0030 0.0036 9 FE1 2px -0.0074 -0.0004 -0.0019 0.0012 0.0042 -0.0104 -0.0025 0.0000 0.0035 0.0063 10 FE1 2px 0.0146 -0.0026 0.0433 -0.0110 -0.0498 0.2772 0.0128 -0.0663 -0.0117 -0.0509 11 FE1 2px 0.0121 -0.0032 -0.0136 -0.0583 0.0184 0.1679 -0.3410 2.1951 0.0470 -0.1250 12 FE1 2pz -0.0003 -0.0003 0.0000 -0.0011 -0.0007 -0.0004 0.0032 0.0004 -0.0026 0.0004 13 FE1 2pz -0.0023 -0.0023 0.0001 -0.0079 -0.0048 -0.0026 0.0230 0.0029 -0.0191 0.0027 14 FE1 2pz 0.0002 0.0018 0.0006 -0.0105 0.0165 0.0025 -0.0108 -0.0023 0.0006 0.0265 15 FE1 2pz 0.0072 -0.0449 -0.0011 0.0456 -0.1915 -0.0460 0.1950 0.0679 -0.1233 -0.3358 16 FE1 2pz -0.0165 -0.0143 -0.0138 0.6125 0.8034 0.2623 -1.1949 -0.2604 2.5304 1.3245 17 FE1 3d0 -0.0394 0.0564 0.0082 -0.0006 -0.0202 -0.0051 0.0230 0.0043 -0.0196 -0.0272 18 FE1 3d0 -0.0099 0.0319 0.0045 0.0136 -0.0031 -0.0044 0.0109 0.0019 0.0076 -0.0176 19 FE1 3d0 -0.0233 0.0180 -0.0095 0.1042 0.1427 0.0764 0.0539 -0.0220 -0.0251 0.1078 20 FE1 3d1+ -0.7165 -0.0254 -0.0078 -0.0004 0.0034 -0.0089 -0.0066 -0.0199 0.0059 0.0068 21 FE1 3d1+ -0.2328 -0.0101 -0.0048 -0.0003 0.0030 -0.0170 -0.0062 0.0029 0.0036 0.0024 22 FE1 3d1+ 0.0369 0.0052 -0.0522 0.0113 0.0213 -0.0439 0.1047 -0.3709 -0.0313 0.0888 23 FE1 3d2+ 0.1816 -0.0107 -0.0125 -0.0006 -0.0036 0.0152 0.0061 -0.0014 -0.0048 -0.0024 24 FE1 3d2+ 0.0562 -0.0042 0.0030 -0.0015 -0.0061 0.0054 0.0006 -0.0103 -0.0023 -0.0111 25 FE1 3d2+ -0.0643 0.0056 -0.0449 0.0049 0.0433 0.0889 0.0087 0.2035 0.0028 0.1357 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0001 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0108 0.0013 -0.0014 0.0164 -0.0127 0.0000 -0.0104 0.0008 0.0145 -0.0307 31 FE2 1s 0.0206 0.0020 -0.0030 0.0405 -0.0282 -0.0007 -0.0194 0.0023 0.0328 -0.0726 32 FE2 1s 0.0127 0.0074 -0.0021 0.0222 -0.0285 0.0024 -0.0390 0.0000 0.0333 -0.0570 33 FE2 1s 0.0012 -0.0522 0.0140 -0.2557 0.1478 0.0047 0.1216 -0.0119 -0.2699 0.4295 34 FE2 1s -0.0497 -0.0052 -0.0619 1.5421 1.5873 0.5711 -1.1934 -0.3246 2.6744 2.7411 35 FE2 1s -0.0057 -0.0040 -0.0042 -0.5090 0.1852 0.0132 1.2035 0.0871 3.9062 0.4509 36 FE2 2px 0.0012 -0.0003 0.0022 -0.0002 -0.0007 0.0035 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0091 -0.0024 0.0159 -0.0014 -0.0049 0.0254 -0.0008 -0.0004 -0.0024 -0.0008 38 FE2 2px -0.0094 0.0007 -0.0109 -0.0021 -0.0012 -0.0038 -0.0051 0.0114 -0.0006 -0.0001 39 FE2 2px -0.0097 0.0094 -0.0373 0.0370 0.0171 0.1340 0.1007 -0.2162 0.0087 -0.0099 40 FE2 2px 0.0815 -0.0073 0.0787 -0.0140 0.0641 -1.7440 -0.0192 -1.3528 -0.0016 0.0182 41 FE2 2pz 0.0005 -0.0005 0.0000 -0.0020 -0.0021 -0.0002 -0.0011 -0.0003 -0.0006 -0.0006 42 FE2 2pz 0.0035 -0.0037 0.0000 -0.0146 -0.0151 -0.0017 -0.0082 -0.0024 -0.0044 -0.0046 43 FE2 2pz 0.0012 0.0053 0.0006 0.0312 0.0008 -0.0019 0.0143 0.0008 0.0185 -0.0299 44 FE2 2pz 0.0007 -0.0485 -0.0047 -0.3508 -0.0988 0.0230 -0.2822 -0.0012 -0.1546 0.2715 45 FE2 2pz -0.0081 -0.0050 -0.0130 1.3545 1.3216 0.1369 0.8408 0.0222 1.9006 0.7125 46 FE2 3d0 0.0148 -0.7670 -0.0774 0.0194 0.0163 -0.0006 0.0181 -0.0002 0.0202 0.0051 47 FE2 3d0 0.0037 -0.2107 -0.0198 0.0006 -0.0032 0.0012 0.0130 -0.0025 0.0010 0.0038 48 FE2 3d0 0.0254 -0.0139 0.0299 -0.1438 -0.1004 -0.0800 0.0381 0.1119 -0.2225 -0.0951 49 FE2 3d1+ -0.1152 -0.2703 0.7835 0.0034 0.0028 -0.0176 0.0026 -0.0205 0.0047 -0.0003 50 FE2 3d1+ -0.0751 -0.0692 0.1508 -0.0004 -0.0016 0.0121 0.0011 -0.0054 -0.0005 -0.0024 51 FE2 3d1+ -0.0635 0.0138 -0.1251 -0.0174 0.0007 -0.2574 0.0373 -0.2453 -0.0384 -0.0066 52 FE2 3d2+ -0.0762 0.3654 0.4256 0.0001 -0.0017 0.0101 0.0002 -0.0053 -0.0017 0.0041 53 FE2 3d2+ -0.0457 0.0950 0.0749 -0.0030 -0.0051 0.0107 -0.0002 0.0068 -0.0037 -0.0050 54 FE2 3d2+ -0.0571 -0.0009 -0.0479 0.0284 0.0418 -0.1434 -0.0023 -0.1720 0.0369 0.0762 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0001 0.0006 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ -0.0006 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0005 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 0.0000 -0.0006 -0.0001 0.0000 -0.0004 59 H1 1s 0.0512 -0.0124 0.0280 -0.0072 0.0189 -0.0038 0.0185 0.0100 -0.0195 0.0352 60 H1 1s 0.0716 -0.0072 0.0448 0.0382 -0.0548 -0.0685 -0.0432 -0.0001 0.0797 -0.1619 61 H23 1s -0.0493 -0.0135 -0.0304 -0.0144 0.0308 0.0039 0.0329 -0.0046 -0.0333 0.0699 62 H23 1s -0.0702 0.0002 -0.0453 0.0972 -0.0707 0.0370 -0.0089 -0.0017 0.1468 -0.3126 63 O1 1s 0.0617 -0.0061 0.0449 -0.0220 0.0450 -0.0318 0.0284 0.0256 -0.0252 0.0522 64 O1 1s -0.0723 0.0074 -0.0545 0.0748 -0.1459 0.1705 -0.0704 -0.1131 0.0905 -0.2044 65 O1 2px 0.1201 -0.0236 0.0723 0.0186 -0.0311 0.0501 -0.0070 -0.0436 0.0180 -0.0173 66 O1 2px 0.1048 -0.0249 0.0696 -0.0092 -0.0369 0.1021 -0.0335 -0.0805 0.0126 0.0048 67 O1 2px -0.0156 -0.0007 -0.0078 -0.1526 0.1869 0.3685 0.1603 -0.0561 -0.2751 0.5735 68 O1 2pz 0.1301 0.0402 0.1184 -0.0193 -0.0023 -0.0407 0.0304 -0.0457 -0.0062 0.0225 69 O1 2pz 0.0836 0.0376 0.0998 -0.0263 0.0047 -0.0551 0.0530 -0.0582 -0.0173 0.0468 70 O1 2pz 0.0133 0.0125 0.0515 0.2064 0.1540 -0.1568 -0.1205 -0.5134 0.2435 0.0307 71 O1 3d0 -0.0037 0.0007 -0.0022 -0.0007 0.0008 -0.0036 -0.0019 0.0019 0.0007 0.0003 72 O1 3d1+ -0.0022 0.0003 0.0021 0.0011 0.0011 0.0008 -0.0006 0.0013 0.0008 0.0001 73 O1 3d2+ 0.0038 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0.0599 85 O23 3d2- -0.0030 -0.0012 -0.0022 0.0018 -0.0028 -0.0040 -0.0026 0.0024 0.0009 -0.0019 86 O23 3d1- -0.0015 -0.0012 0.0018 -0.0018 -0.0019 -0.0003 -0.0005 0.0002 -0.0004 0.0001 87 O23 3d0 0.0035 0.0003 0.0022 -0.0012 0.0002 0.0039 -0.0025 -0.0025 0.0011 0.0012 88 O23 3d1+ -0.0007 -0.0003 0.0009 -0.0012 -0.0011 0.0011 0.0003 0.0028 -0.0007 -0.0002 89 O23 3d2+ 0.0022 0.0001 0.0008 -0.0011 0.0020 -0.0005 0.0014 0.0005 -0.0008 0.0003 90 N12 1s 0.0055 -0.0030 -0.0018 0.0084 -0.0299 0.0023 0.0252 -0.0041 -0.0127 -0.0357 91 N12 2px -0.0220 0.0065 0.0043 -0.0101 0.0205 -0.0199 0.0033 0.0631 -0.0076 0.0280 92 N12 2px -0.0477 0.0055 0.0178 0.0039 -0.0108 -0.0024 0.0600 -0.0069 -0.0499 -0.0067 93 N12 2py -0.0323 0.0120 0.0052 -0.0160 0.0283 0.0002 0.0257 -0.0390 -0.0164 0.0695 94 N12 2py -0.0712 0.0132 -0.0086 0.0134 0.0140 0.0271 0.1568 -0.1362 -0.1017 0.1422 95 N12 2pz -0.0293 0.0103 0.0044 -0.0050 0.0412 0.0094 -0.0701 -0.0253 0.0758 0.0943 96 N12 2pz -0.0460 0.0126 0.0145 -0.0121 0.0096 0.0030 -0.0267 -0.0789 0.0718 0.0862 97 N3 1s -0.0073 -0.0008 0.0011 0.0042 -0.0120 -0.0084 0.0064 0.0096 -0.0032 -0.0159 98 N3 2px -0.0160 -0.0011 0.0026 0.0068 0.0027 -0.0067 -0.0363 -0.0001 0.0326 0.0145 99 N3 2px -0.0498 -0.0006 0.0031 -0.0072 0.0302 0.0182 -0.0850 -0.1524 0.0930 0.0676 100 N3 2pz 0.0514 0.0044 -0.0048 -0.0102 0.0179 0.0142 0.0044 0.0077 0.0064 0.0510 101 N3 2pz 0.0861 0.0067 -0.0150 -0.0239 0.0014 0.0088 0.0477 0.0760 -0.0295 0.0576 102 N45 1s 0.0274 0.0011 0.0210 0.0443 -0.0019 0.0142 0.0083 0.0053 0.0242 -0.0400 103 N45 2px -0.0677 0.0020 -0.0600 -0.0141 0.0324 -0.0971 0.0205 -0.0337 -0.0074 0.0304 104 N45 2px -0.0932 0.0010 -0.1076 0.0333 0.0639 -0.0981 0.1162 -0.0276 0.0073 -0.0140 105 N45 2py -0.1199 -0.0040 -0.1021 -0.0274 0.0366 0.0470 0.0362 0.0439 -0.0395 0.0986 106 N45 2py -0.1096 -0.0040 -0.1048 0.0709 0.1001 0.1359 0.1663 0.1441 -0.0279 0.1653 107 N45 2pz 0.0980 0.0075 0.0853 0.0934 0.0407 -0.0028 0.0758 0.0174 0.1054 -0.0579 108 N45 2pz 0.1134 -0.0034 0.1272 0.0323 -0.0561 -0.0442 -0.0260 0.0706 0.1623 -0.2278 109 N6 1s -0.0291 0.0038 -0.0215 0.0231 0.0022 -0.0150 0.0040 0.0002 0.0142 -0.0195 110 N6 2px -0.1445 0.0162 -0.1186 0.0140 -0.0217 -0.0069 -0.0253 0.0183 0.0187 -0.0466 111 N6 2px -0.1620 0.0220 -0.1644 -0.0245 -0.0543 0.1076 -0.1024 0.0569 0.0259 -0.0528 112 N6 2pz -0.1029 0.0164 -0.0842 0.0498 0.0248 0.0035 0.0493 0.0005 0.0569 -0.0371 113 N6 2pz -0.1060 0.0140 -0.1135 0.0318 -0.0036 0.0404 0.0512 0.0120 0.0848 -0.1095 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0771 -0.0557 -0.0405 -0.0311 -0.0232 -0.0179 -0.0024 0.0098 0.0148 0.0398 1 FE1 1s 0.0015 -0.0022 -0.0006 -0.0015 0.0056 -0.0074 0.0033 0.0177 0.0140 0.0016 2 FE1 1s 0.0030 -0.0046 0.0011 -0.0001 0.0115 -0.0157 0.0029 0.0390 0.0094 0.0100 3 FE1 1s 0.0049 -0.0057 -0.0107 -0.0165 0.0156 -0.0174 0.0224 0.0425 0.1168 -0.0208 4 FE1 1s -0.1176 0.0063 0.3325 0.2233 0.4331 -0.1194 0.3885 0.4929 -2.2139 0.3276 5 FE1 1s -0.3409 0.8024 3.7109 0.2838 -3.1413 0.1293 -0.2709 -4.8778 -0.3268 -2.8048 6 FE1 1s 0.0970 0.4931 1.7878 0.4648 -0.7360 0.1512 -0.5264 -1.7630 -0.6696 -0.6379 7 FE1 2px 0.0023 0.0003 0.0007 -0.0010 -0.0008 0.0025 -0.0016 0.0006 -0.0001 -0.0015 8 FE1 2px 0.0164 0.0025 0.0054 -0.0074 -0.0059 0.0179 -0.0116 0.0043 -0.0007 -0.0106 9 FE1 2px 0.0191 -0.0015 0.0055 -0.0164 0.0037 0.0057 0.0026 -0.0121 -0.0067 0.0045 10 FE1 2px -0.5042 -0.1664 -0.0693 0.3885 -0.0243 0.1646 -0.0808 0.0388 0.0245 -0.0138 11 FE1 2px 0.1503 1.1715 -0.0942 0.1834 -0.4062 0.5437 -0.4491 1.1268 0.2224 -0.9422 12 FE1 2pz -0.0007 -0.0007 -0.0001 -0.0004 -0.0010 -0.0029 0.0036 0.0079 -0.0046 -0.0010 13 FE1 2pz -0.0050 -0.0054 -0.0004 -0.0032 -0.0070 -0.0210 0.0264 0.0575 -0.0332 -0.0072 14 FE1 2pz -0.0084 -0.0032 0.0045 0.0006 -0.0442 -0.0171 0.0167 -0.0139 0.0088 -0.0148 15 FE1 2pz 0.0834 -0.0060 -0.2822 -0.1654 0.3568 0.2447 -0.5896 0.3740 0.5963 0.2752 16 FE1 2pz -0.1218 -0.4661 -1.1771 -0.2462 1.3530 -0.3476 1.2263 3.5338 0.2489 1.5370 17 FE1 3d0 0.0034 0.0012 0.0059 0.0025 0.0338 -0.0104 0.0716 0.0409 0.0759 0.0210 18 FE1 3d0 0.0024 0.0032 0.0221 0.0057 0.0235 -0.0098 0.0871 0.0114 -0.0036 -0.0240 19 FE1 3d0 0.0294 -0.0185 -0.3808 0.1371 -0.5123 -0.0423 -0.4075 -0.9831 0.1578 0.1031 20 FE1 3d1+ -0.0172 -0.0258 0.0048 0.0103 -0.0126 0.0654 -0.0056 -0.0086 -0.0059 0.0055 21 FE1 3d1+ 0.0138 0.0024 0.0025 -0.0007 -0.0192 0.0438 -0.0047 0.0037 0.0037 0.0034 22 FE1 3d1+ 0.1471 -0.0234 -0.0203 0.0723 0.2726 -0.1961 0.2094 -0.2881 -0.2027 0.2009 23 FE1 3d2+ 0.0129 0.0163 -0.0018 -0.0050 -0.0181 0.0389 0.0077 0.0258 0.0108 -0.0110 24 FE1 3d2+ -0.0182 -0.0227 0.0061 -0.0122 -0.0257 0.0296 -0.0098 0.0282 0.0231 -0.0131 25 FE1 3d2+ 0.3441 0.5133 -0.1326 0.3844 0.2448 -0.0647 0.2129 -0.1713 -0.2741 0.1480 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0009 0.0009 -0.0021 -0.0007 0.0005 0.0007 27 FE1 4f1+ -0.0004 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0003 0.0002 -0.0002 -0.0010 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0005 0.0003 -0.0015 0.0002 -0.0008 0.0003 0.0008 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0005 -0.0003 -0.0008 -0.0001 -0.0013 0.0001 30 FE2 1s -0.0011 -0.0018 0.0044 0.0038 -0.0323 -0.0013 -0.0381 0.0148 0.0368 0.0970 31 FE2 1s -0.0009 -0.0054 0.0032 0.0063 -0.0747 -0.0036 -0.0746 0.0303 0.0642 0.1980 32 FE2 1s -0.0092 0.0007 0.0366 0.0186 -0.0732 -0.0016 -0.1381 0.0476 0.1650 0.3228 33 FE2 1s -0.0323 -0.0522 -0.1847 -0.0247 -0.3114 -0.2918 1.5047 -0.2595 -2.1802 -2.4457 34 FE2 1s -0.0938 -0.7682 -3.3482 -0.3491 2.3126 -0.3345 -0.3519 5.2352 3.3379 4.3938 35 FE2 1s 0.1784 -0.4923 -1.9741 -0.4659 1.1522 0.0494 0.4318 1.4981 0.3167 0.3552 36 FE2 2px 0.0017 0.0001 0.0006 -0.0038 -0.0030 0.0037 -0.0019 0.0038 0.0025 -0.0046 37 FE2 2px 0.0128 0.0009 0.0047 -0.0277 -0.0219 0.0270 -0.0139 0.0278 0.0181 -0.0342 38 FE2 2px 0.0065 0.0057 -0.0020 0.0061 -0.0168 0.0223 -0.0101 0.0213 0.0085 -0.0227 39 FE2 2px -0.3305 -0.3406 0.0408 -0.0640 0.3264 -0.3831 0.2387 -0.5028 -0.1872 0.5196 40 FE2 2px 1.0470 -0.3294 0.3839 -1.5408 -0.3744 -0.4517 -0.2886 0.0983 0.3382 -0.2033 41 FE2 2pz 0.0013 0.0005 -0.0014 -0.0011 0.0103 0.0029 -0.0005 -0.0025 0.0028 -0.0047 42 FE2 2pz 0.0097 0.0036 -0.0106 -0.0084 0.0758 0.0217 -0.0036 -0.0185 0.0206 -0.0347 43 FE2 2pz 0.0080 0.0018 -0.0023 0.0016 0.0124 0.0060 0.0134 -0.0453 -0.0246 -0.0278 44 FE2 2pz -0.1740 -0.0725 0.0661 -0.0061 -0.6234 -0.2342 -0.1167 1.1611 0.0775 0.8842 45 FE2 2pz 0.2782 -0.4992 -2.7668 -0.6637 2.4631 0.4017 -0.6546 2.1029 1.0667 1.0584 46 FE2 3d0 -0.0054 0.0148 0.0710 0.0204 0.0094 -0.0025 0.0247 -0.0244 0.0242 -0.0025 47 FE2 3d0 0.0028 0.0071 0.0373 0.0183 0.0618 -0.0041 0.0500 0.0060 -0.0473 -0.0195 48 FE2 3d0 -0.0671 -0.1291 -0.4061 -0.4877 -0.6047 0.1885 -1.1725 1.0390 0.7730 0.5768 49 FE2 3d1+ -0.0006 0.0468 -0.0067 0.0098 0.0025 -0.0100 0.0057 -0.0057 -0.0057 0.0145 50 FE2 3d1+ -0.0325 0.0056 -0.0091 0.0100 -0.0024 0.0046 -0.0003 0.0011 0.0029 -0.0135 51 FE2 3d1+ 0.0224 -0.2774 0.1374 -0.2631 0.0755 -0.0554 -0.1097 0.0659 0.0897 -0.1165 52 FE2 3d2+ 0.0453 -0.0309 0.0098 -0.0122 0.0000 -0.0072 -0.0073 0.0040 -0.0016 -0.0028 53 FE2 3d2+ -0.0146 -0.0284 0.0108 -0.0047 0.0000 0.0089 -0.0122 0.0116 0.0101 -0.0078 54 FE2 3d2+ 0.3945 0.2829 -0.1149 0.0674 -0.0332 -0.2144 0.1670 -0.2178 -0.0628 0.1884 55 FE2 4f0 -0.0008 0.0006 0.0019 0.0010 0.0003 -0.0004 0.0012 0.0002 -0.0014 -0.0008 56 FE2 4f1+ -0.0013 0.0006 0.0004 -0.0019 -0.0008 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0011 -0.0012 0.0009 -0.0015 -0.0006 0.0005 0.0002 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0015 0.0002 -0.0001 -0.0001 0.0001 -0.0001 -0.0010 0.0005 59 H1 1s -0.0305 -0.0507 -0.0092 -0.0028 -0.0166 0.0163 0.0231 0.0048 -0.0801 -0.0183 60 H1 1s 0.2884 0.2770 0.0325 -0.1353 -0.1203 -0.0963 0.0740 0.1551 -0.2561 -0.2335 61 H23 1s 0.0118 0.0369 -0.0314 -0.0061 -0.0505 -0.0466 0.0017 0.0395 -0.1218 -0.0622 62 H23 1s -0.2326 -0.2885 0.0678 0.1369 0.0843 0.0584 0.3111 0.0020 -0.5265 -0.3734 63 O1 1s -0.0440 -0.0391 -0.0003 0.0271 0.0049 -0.0102 0.0510 -0.0221 -0.0400 -0.0098 64 O1 1s 0.0401 0.0351 0.0221 -0.0428 -0.0221 0.0447 -0.1309 0.0782 0.1288 0.0435 65 O1 2px 0.0807 0.1210 0.0149 0.0028 0.0437 -0.0508 0.0109 -0.0113 0.0716 -0.0595 66 O1 2px 0.0361 0.1347 0.0130 0.0193 0.0391 -0.0862 -0.0403 -0.0344 0.2040 -0.0395 67 O1 2px -1.5376 -1.6383 -0.1111 0.5902 -0.1308 0.3252 0.3681 -0.3264 -0.8442 0.8068 68 O1 2pz -0.0161 0.0178 0.0446 0.0772 0.0784 0.0333 -0.0177 0.0430 -0.0501 -0.0539 69 O1 2pz -0.0121 0.0192 0.0726 0.0973 0.1979 0.0474 -0.0114 0.0667 -0.1054 -0.0529 70 O1 2pz 0.2392 -0.3667 -0.3599 -0.5510 -0.6349 -0.7351 0.5021 -1.1203 0.3551 0.2259 71 O1 3d0 -0.0020 0.0014 -0.0002 0.0022 0.0017 -0.0029 0.0010 -0.0034 0.0011 0.0026 72 O1 3d1+ 0.0000 -0.0012 -0.0010 -0.0010 -0.0029 -0.0025 0.0043 -0.0062 -0.0014 -0.0060 73 O1 3d2+ 0.0016 0.0017 -0.0011 -0.0033 -0.0024 -0.0007 -0.0003 0.0030 -0.0087 -0.0060 74 O23 1s 0.0210 0.0405 0.0089 -0.0256 -0.0408 -0.0148 0.0370 0.0317 -0.0442 -0.1064 75 O23 1s 0.0320 -0.0305 0.0253 0.0692 0.1132 0.0334 -0.0645 -0.0815 0.0838 0.4177 76 O23 2px -0.0825 0.0371 -0.0183 -0.0985 -0.0969 -0.0560 -0.1200 0.1006 -0.0001 -0.0488 77 O23 2px -0.1114 0.0432 -0.0134 -0.1419 -0.1297 -0.0952 -0.1586 0.1828 -0.0601 -0.1455 78 O23 2px -0.1034 -0.3112 -0.2491 1.5020 1.5684 0.3737 1.3447 -1.8060 -0.4044 1.0887 79 O23 2py 0.1116 0.0849 -0.0609 0.0391 -0.0736 -0.0713 -0.0379 0.0426 -0.1004 0.1153 80 O23 2py 0.0946 0.0959 -0.0664 0.0868 0.0094 -0.1110 0.0286 0.0503 -0.3058 0.1230 81 O23 2py -1.2076 -1.4651 0.4374 -0.1188 0.9559 0.8154 -0.0554 -0.4958 1.2376 -0.6890 82 O23 2pz 0.0123 0.0089 0.1223 -0.0665 0.1532 -0.0180 0.0087 0.0317 -0.0711 -0.0566 83 O23 2pz 0.0120 0.0277 0.1813 -0.0871 0.3257 0.0106 0.0003 0.0830 -0.1331 -0.0527 84 O23 2pz -0.1285 0.2028 -1.1106 1.1971 -1.1302 -0.0030 0.5655 -0.8643 0.4123 -0.7720 85 O23 3d2- -0.0030 -0.0044 -0.0027 0.0022 -0.0008 -0.0017 0.0019 0.0005 -0.0148 -0.0050 86 O23 3d1- 0.0015 -0.0031 0.0032 0.0003 0.0061 -0.0017 -0.0086 0.0054 0.0007 0.0149 87 O23 3d0 0.0019 -0.0005 0.0022 -0.0016 -0.0008 0.0045 -0.0008 -0.0009 0.0038 -0.0010 88 O23 3d1+ -0.0030 0.0047 0.0007 -0.0032 0.0021 0.0060 -0.0007 0.0036 0.0014 0.0105 89 O23 3d2+ -0.0029 -0.0017 0.0016 -0.0009 0.0007 -0.0018 -0.0022 0.0001 0.0099 0.0028 90 N12 1s 0.0051 -0.0036 0.0040 0.0033 0.0149 -0.0010 -0.0020 0.0616 -0.0394 0.0110 91 N12 2px -0.0506 -0.0142 -0.0139 -0.0472 0.0403 -0.2316 0.0385 -0.1467 0.0399 0.0932 92 N12 2px -0.2865 -0.2194 -0.0783 -0.1455 0.0442 -0.6360 -0.0178 -0.4266 0.2019 0.3487 93 N12 2py 0.0183 -0.0001 -0.0280 0.0440 -0.0697 0.1585 0.1081 -0.0551 0.0648 0.0310 94 N12 2py 0.1460 0.1040 -0.2192 0.2358 -0.1407 0.4619 0.2916 -0.2390 0.1314 0.2726 95 N12 2pz -0.0309 -0.0164 0.0430 -0.0128 0.0163 -0.0252 -0.2313 -0.1829 -0.0746 -0.1016 96 N12 2pz -0.0795 -0.0479 0.1463 -0.0494 0.0929 -0.0502 -0.6151 -0.4867 -0.1667 -0.4504 97 N3 1s -0.0003 0.0010 0.0018 -0.0017 0.0115 -0.0082 0.0035 0.0218 -0.0223 0.0145 98 N3 2px 0.0128 0.0144 0.0141 0.0165 0.0049 0.0855 -0.0372 -0.0920 -0.0511 0.0978 99 N3 2px -0.0072 0.0227 0.0805 0.0962 0.0706 0.2238 0.0011 -0.3045 -0.1872 0.3115 100 N3 2pz 0.0160 0.0331 0.0009 0.0050 -0.0368 0.0704 -0.0612 -0.0855 0.0053 -0.0233 101 N3 2pz 0.0741 0.1129 0.0272 0.0150 -0.0256 0.1961 -0.1138 -0.2187 0.0057 -0.0827 102 N45 1s 0.0001 -0.0131 -0.0028 -0.0020 -0.0749 -0.0066 -0.0093 0.0045 -0.0137 0.0227 103 N45 2px -0.1841 0.1593 -0.0290 0.2417 0.0616 -0.0472 -0.0233 0.0256 0.0360 -0.0914 104 N45 2px -0.6963 0.3491 -0.0805 0.6813 0.1564 -0.1115 -0.1661 0.0703 0.1333 -0.3353 105 N45 2py 0.1139 -0.1237 0.1135 0.0461 0.0748 -0.0102 0.0179 0.0109 0.0210 -0.1207 106 N45 2py 0.4515 -0.2999 0.2565 0.0493 0.0902 -0.0655 0.0193 -0.0887 0.0059 -0.3551 107 N45 2pz 0.0649 -0.0579 0.2420 0.1518 -0.2079 -0.0917 -0.0455 0.0360 0.0774 0.0546 108 N45 2pz 0.1093 -0.2215 0.6115 0.3865 -1.3709 -0.3056 -0.5932 0.5236 0.6736 0.3503 109 N6 1s -0.0025 0.0046 -0.0039 0.0099 -0.0270 -0.0123 0.0045 -0.0102 -0.0218 0.0301 110 N6 2px 0.0169 -0.0557 -0.0704 0.1589 -0.0321 -0.0506 -0.0467 0.0016 0.0032 0.0560 111 N6 2px 0.0484 -0.1434 -0.1975 0.5363 0.0092 -0.2529 -0.0198 -0.0684 -0.0534 0.3587 112 N6 2pz -0.1060 0.0973 0.1242 -0.0760 -0.0771 0.0329 0.0560 -0.0301 -0.0147 0.0822 113 N6 2pz -0.3252 0.2544 0.3360 -0.3121 -0.4465 0.0649 0.0485 -0.0004 0.0366 0.4943 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0509 0.0776 0.0903 0.1173 0.1264 0.1594 0.1637 0.1989 0.2077 0.2172 1 FE1 1s -0.0323 -0.0017 -0.0596 -0.0029 0.0840 -0.0214 0.0334 -0.0043 0.0107 -0.0090 2 FE1 1s -0.0623 -0.0035 -0.1145 0.0040 0.1652 -0.0199 0.0471 0.0059 0.0154 -0.0151 3 FE1 1s -0.1086 -0.0072 -0.2123 -0.0542 0.2796 -0.1733 0.1991 -0.0751 0.0592 -0.0422 4 FE1 1s 0.8619 0.5309 1.7360 1.3272 -0.3566 2.5017 -2.3809 0.1858 -0.2333 0.1357 5 FE1 1s -1.3477 3.9650 5.8987 5.0714 6.3039 -4.3125 5.2312 4.2094 2.7300 -2.0483 6 FE1 1s -0.1173 0.4601 0.5924 0.5252 0.3808 -0.3074 0.4333 0.3360 0.0261 -0.0843 7 FE1 2px 0.0022 0.0045 -0.0026 0.0026 0.0011 -0.0112 -0.0111 -0.0032 -0.0064 -0.0006 8 FE1 2px 0.0158 0.0326 -0.0186 0.0187 0.0082 -0.0818 -0.0807 -0.0231 -0.0468 -0.0046 9 FE1 2px 0.0159 0.0325 -0.0285 0.0267 -0.0006 -0.0625 -0.0625 -0.0161 -0.0509 -0.0205 10 FE1 2px -0.2423 -0.8145 0.6093 -0.3831 0.1373 0.8070 0.8518 0.1497 0.8315 0.3416 11 FE1 2px -0.4863 0.3160 0.7402 -0.6430 0.3582 -0.6126 -0.6953 0.1613 -0.0517 -0.5442 12 FE1 2pz -0.0007 -0.0002 -0.0027 -0.0022 0.0001 -0.0094 0.0110 0.0006 -0.0010 0.0003 13 FE1 2pz -0.0050 -0.0015 -0.0193 -0.0160 0.0004 -0.0685 0.0798 0.0044 -0.0074 0.0020 14 FE1 2pz -0.0212 0.0148 0.0036 0.0110 0.0288 -0.0691 0.0801 0.0416 -0.0178 0.0000 15 FE1 2pz 0.2424 -0.6040 -0.1996 -0.8468 -1.7784 0.6009 -1.0541 -0.7734 0.4061 0.1406 16 FE1 2pz 0.6002 -1.3269 -1.7791 -1.5148 -1.4043 1.0081 -1.3069 -1.3088 -0.4567 0.4139 17 FE1 3d0 -0.0096 0.0175 0.0220 0.0263 0.0490 0.0378 -0.0271 -0.0871 0.0355 -0.0152 18 FE1 3d0 0.0123 0.0457 0.0721 0.0511 0.0482 0.0305 -0.0191 -0.1230 0.0408 -0.0163 19 FE1 3d0 -0.4274 -0.1261 -0.9131 -0.0216 0.4118 -0.2319 0.4584 3.1165 -1.5610 0.3147 20 FE1 3d1+ 0.0206 0.0006 -0.0004 -0.0061 0.0033 -0.0457 -0.0328 -0.0053 -0.0032 -0.0362 21 FE1 3d1+ 0.0220 0.0094 0.0028 -0.0285 0.0047 0.0135 0.0281 0.0018 0.0453 -0.0294 22 FE1 3d1+ -0.2873 -0.0958 -0.0166 0.1088 -0.0935 0.1797 0.0045 -0.0035 -0.2006 -0.2764 23 FE1 3d2+ 0.0093 0.0168 -0.0008 0.0009 -0.0016 0.0165 0.0259 0.0088 0.0476 -0.0024 24 FE1 3d2+ 0.0281 0.0117 -0.0024 0.0186 0.0027 -0.0239 0.0033 0.0043 0.0425 0.0449 25 FE1 3d2+ -0.5575 -0.1670 0.0776 -0.1362 -0.0462 -0.0194 -0.3574 0.0623 -0.6720 -0.0876 26 FE1 4f0 -0.0012 0.0010 -0.0002 0.0011 0.0017 0.0010 0.0003 0.0018 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0005 0.0000 0.0004 -0.0012 0.0000 -0.0003 -0.0003 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 0.0002 -0.0003 0.0002 0.0006 0.0008 0.0006 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0006 0.0006 0.0014 0.0014 -0.0016 -0.0009 0.0006 -0.0002 30 FE2 1s -0.0262 0.0224 0.0229 0.0290 0.0066 0.0134 -0.0079 -0.0173 -0.0117 0.0027 31 FE2 1s -0.0553 0.0445 0.0477 0.0657 0.0235 0.0402 -0.0311 -0.0428 -0.0162 0.0054 32 FE2 1s -0.0800 0.0805 0.0740 0.0700 -0.0237 -0.0144 0.0436 -0.0271 -0.0777 0.0114 33 FE2 1s 0.6117 -0.4270 -0.4027 0.0321 1.1323 1.4908 -1.7492 -1.0799 1.3705 -0.2628 34 FE2 1s 0.1413 -3.9564 -6.8346 -5.4946 -5.8346 2.8517 -3.7281 -3.5973 -3.0573 2.0660 35 FE2 1s 0.3452 -0.4711 -0.4280 -0.5931 -0.6967 0.1821 -0.2983 -0.5372 -0.0863 0.1065 36 FE2 2px 0.0016 -0.0098 -0.0017 0.0157 -0.0018 -0.0011 0.0007 -0.0027 -0.0036 -0.0023 37 FE2 2px 0.0116 -0.0724 -0.0125 0.1157 -0.0135 -0.0083 0.0049 -0.0202 -0.0265 -0.0169 38 FE2 2px -0.0094 -0.0541 -0.0100 0.0698 -0.0173 -0.0097 -0.0045 -0.0100 -0.0159 -0.0397 39 FE2 2px 0.2437 1.2535 -0.0655 -1.2889 0.2182 0.1620 -0.0221 0.1608 0.2424 0.7359 40 FE2 2px 1.0167 0.0867 -0.3901 0.5283 -0.0825 0.6701 0.6920 -0.0390 -0.0838 -0.1174 41 FE2 2pz -0.0001 -0.0006 -0.0016 0.0035 0.0100 0.0077 -0.0078 0.0038 0.0046 -0.0029 42 FE2 2pz -0.0004 -0.0047 -0.0120 0.0258 0.0736 0.0567 -0.0580 0.0283 0.0341 -0.0217 43 FE2 2pz -0.0037 0.0320 0.0366 0.0557 0.0699 0.0287 -0.0165 0.0218 0.0044 -0.0124 44 FE2 2pz 0.1064 -0.4959 -0.4393 -0.8649 -1.3142 0.1335 -0.4493 -1.6351 0.3521 0.2312 45 FE2 2pz 0.4033 -1.3219 -1.8429 -1.7520 -1.9419 0.7743 -1.0931 -1.1383 -0.6403 0.5041 46 FE2 3d0 -0.0086 0.0227 0.0078 0.0200 0.0470 0.0170 -0.0007 -0.0470 -0.0139 0.0002 47 FE2 3d0 0.0230 0.0259 0.0218 0.0205 0.0120 0.0408 -0.0253 -0.0544 -0.0043 -0.0024 48 FE2 3d0 -0.0583 -1.0475 -0.4999 -0.9642 -1.2919 -0.4703 -0.2898 0.3992 1.2285 -0.1222 49 FE2 3d1+ -0.0154 0.0121 0.0174 -0.0399 0.0178 0.0061 -0.0093 -0.0097 -0.0456 0.0327 50 FE2 3d1+ 0.0012 -0.0337 -0.0177 0.0378 -0.0064 0.0028 -0.0076 -0.0129 -0.0570 0.0122 51 FE2 3d1+ 0.3652 0.1990 0.0967 0.1900 0.0505 -0.3306 0.0195 0.2878 1.4241 0.3251 52 FE2 3d2+ 0.0023 0.0205 0.0131 -0.0117 0.0025 -0.0308 -0.0137 0.0131 0.0865 -0.0240 53 FE2 3d2+ 0.0209 0.0094 -0.0051 0.0314 -0.0080 -0.0403 -0.0197 0.0128 0.0689 0.0310 54 FE2 3d2+ -0.1432 -0.3462 -0.2317 -0.0804 0.0075 0.9316 0.5121 -0.3392 -2.0324 0.4527 55 FE2 4f0 0.0008 0.0005 0.0009 0.0011 -0.0003 -0.0003 0.0009 0.0008 -0.0011 0.0004 56 FE2 4f1+ -0.0001 0.0002 -0.0009 0.0014 -0.0010 0.0000 0.0001 -0.0002 0.0000 -0.0037 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0012 -0.0008 0.0001 -0.0003 -0.0003 -0.0012 -0.0025 58 FE2 4f3+ 0.0001 0.0010 0.0007 0.0017 0.0018 0.0016 -0.0017 -0.0003 0.0011 -0.0005 59 H1 1s -0.0035 0.0011 -0.0023 -0.0285 -0.0905 -0.0264 0.0450 0.0386 -0.0057 -0.1568 60 H1 1s 0.0895 0.0021 0.0564 -0.3182 -0.8631 -0.2184 0.6531 0.2219 -0.2888 -2.1739 61 H23 1s 0.0730 -0.0289 0.0300 -0.0406 -0.1044 -0.0833 0.0489 0.0594 -0.0415 0.1797 62 H23 1s 0.4892 -0.1333 0.3386 -0.2911 -0.8732 -1.0828 0.6292 0.2309 -0.2440 2.2601 63 O1 1s 0.0111 0.0016 0.0242 -0.0492 -0.0759 -0.0091 0.0629 -0.0083 0.0148 -0.0208 64 O1 1s 0.0015 -0.0659 -0.1590 0.5018 0.4087 0.0343 -0.6330 -0.0563 -0.0067 0.1850 65 O1 2px 0.0569 0.0079 0.0451 -0.0379 0.0068 -0.0127 -0.0044 -0.0133 0.0536 0.2260 66 O1 2px 0.0893 -0.0160 0.0500 -0.1159 0.0949 -0.0251 -0.0050 0.0625 0.2018 0.7246 67 O1 2px -0.3325 -0.2120 -0.4239 0.5548 0.6902 0.3283 -1.0558 0.1191 0.7157 1.8094 68 O1 2pz -0.0510 -0.0126 0.0381 -0.0737 0.0877 -0.0824 -0.0061 0.0317 -0.0242 0.0001 69 O1 2pz -0.0919 -0.0121 0.1797 -0.1293 0.1895 -0.1894 -0.0173 0.0873 -0.0631 0.0190 70 O1 2pz 0.9182 1.0193 -2.9595 -0.4192 -0.8438 1.4027 -0.0202 -0.3365 -1.7677 0.8406 71 O1 3d0 -0.0003 -0.0006 0.0010 -0.0018 0.0074 0.0145 -0.0058 -0.0024 -0.0066 0.0065 72 O1 3d1+ 0.0018 0.0072 -0.0140 -0.0051 0.0035 -0.0035 -0.0003 -0.0017 -0.0001 -0.0006 73 O1 3d2+ 0.0027 -0.0012 0.0001 -0.0025 -0.0084 0.0007 -0.0019 0.0071 -0.0047 -0.0151 74 O23 1s 0.0742 -0.0046 0.0608 -0.0113 -0.1121 -0.0967 0.0406 -0.0600 -0.0501 0.0401 75 O23 1s -0.2876 0.0571 -0.1527 -0.0675 0.7175 0.9932 -0.4084 0.2578 0.3200 -0.3199 76 O23 2px 0.0730 0.0010 0.0292 -0.0105 0.1079 0.0286 -0.0366 -0.0151 -0.1858 0.0632 77 O23 2px 0.2047 0.0233 0.1483 -0.0840 0.1960 0.1235 -0.0303 -0.0936 -0.4516 0.1959 78 O23 2px -1.5428 -0.7058 -0.5749 0.7079 -1.3231 -0.8221 0.4795 -0.6502 -1.4871 1.5156 79 O23 2py -0.0277 0.0206 -0.0226 0.0157 0.0669 -0.0102 0.0132 0.0698 0.1630 0.1957 80 O23 2py 0.0613 0.1147 0.1041 0.0517 0.0946 -0.0736 0.0536 0.0263 0.4926 0.6518 81 O23 2py 0.8279 0.4934 0.6910 -0.6317 -0.7723 -1.6356 1.1919 -0.3635 0.8290 1.3228 82 O23 2pz 0.0652 0.0154 -0.1154 0.0755 0.0639 -0.0077 0.1436 0.0794 0.0063 -0.0211 83 O23 2pz 0.1661 0.1211 -0.1249 0.2225 0.0809 0.0005 0.3077 0.2130 -0.0116 -0.0549 84 O23 2pz -1.6571 -2.4326 -1.5215 -1.8604 -0.2724 0.4247 -1.7018 -0.2504 -1.2984 0.5194 85 O23 3d2- 0.0080 -0.0033 0.0025 -0.0110 -0.0102 0.0027 0.0016 0.0175 0.0125 0.0153 86 O23 3d1- 0.0047 0.0135 0.0091 0.0016 -0.0112 -0.0017 -0.0113 0.0034 -0.0001 -0.0019 87 O23 3d0 0.0000 0.0014 -0.0004 0.0102 0.0106 0.0099 -0.0188 -0.0042 0.0143 -0.0102 88 O23 3d1+ 0.0052 0.0009 0.0034 0.0081 -0.0076 0.0102 0.0053 0.0018 -0.0061 0.0019 89 O23 3d2+ -0.0001 0.0073 0.0041 -0.0094 0.0095 0.0060 0.0086 -0.0022 0.0172 -0.0097 90 N12 1s -0.0003 -0.0084 -0.0553 -0.0214 0.0336 -0.0520 -0.0179 -0.0262 -0.0196 0.0026 91 N12 2px 0.1259 -0.1970 0.1075 0.0473 0.0007 -0.0683 -0.0625 0.0285 0.0139 -0.0454 92 N12 2px 0.5054 -0.8921 0.4117 0.1454 -0.0812 -0.1462 -0.2724 0.4815 0.2620 -0.1703 93 N12 2py 0.0967 0.0605 0.0653 -0.0109 -0.0626 0.0716 -0.0400 0.0823 -0.0578 0.0430 94 N12 2py 0.1649 0.0597 0.1402 -0.1939 -0.4948 0.9192 -0.1774 1.0430 -0.4336 0.1540 95 N12 2pz -0.1084 0.0549 0.0042 0.0402 -0.1278 0.0484 -0.0112 -0.1643 0.0159 0.0754 96 N12 2pz -0.2709 0.1686 0.1982 0.0560 -0.8328 0.7856 -0.1098 -1.6353 0.7011 0.2476 97 N3 1s -0.0053 -0.0171 -0.0284 -0.0057 0.0070 0.0325 0.0492 -0.0054 0.0141 0.0026 98 N3 2px 0.1434 -0.0841 -0.0367 -0.0412 0.0722 -0.0466 0.0189 -0.0546 0.0157 -0.0127 99 N3 2px 0.4371 -0.3831 0.0075 -0.2076 0.4592 -0.0620 0.5223 -0.6021 0.3964 -0.1753 100 N3 2pz 0.0790 -0.0048 0.0725 -0.0430 -0.0065 -0.0062 -0.0521 -0.0913 0.0093 -0.0625 101 N3 2pz 0.2754 -0.0036 0.2860 -0.1280 -0.1434 -0.1823 -0.6493 -0.7219 0.0069 -0.1828 102 N45 1s 0.0087 0.0047 0.0301 0.0657 0.0007 -0.0049 0.0407 -0.0161 -0.0068 0.0139 103 N45 2px 0.1099 0.0524 -0.1328 0.0213 -0.0506 -0.0260 -0.0455 0.0421 0.1040 -0.0507 104 N45 2px 0.4866 0.4056 -0.5606 0.1829 -0.2065 -0.3840 -0.3857 0.4851 1.2908 -0.3950 105 N45 2py 0.0213 -0.0997 -0.0288 -0.1350 0.0105 0.0431 -0.0309 0.0375 0.0102 0.0236 106 N45 2py -0.1493 -0.4295 -0.0764 -0.9080 0.2297 0.4525 -0.2101 0.3914 -0.4718 0.0603 107 N45 2pz 0.0329 -0.0079 -0.0534 -0.0075 -0.0312 0.0477 -0.0194 0.0339 -0.0364 -0.0377 108 N45 2pz 0.1472 -0.7065 -0.7011 -0.2597 -0.7637 0.1917 -0.0922 0.0874 -0.1283 -0.0668 109 N6 1s -0.0223 0.0357 0.0294 -0.0290 0.0064 -0.0192 -0.0067 -0.0039 0.0021 -0.0114 110 N6 2px 0.0156 0.0677 0.0385 0.0095 0.0185 -0.0001 0.0243 -0.0145 -0.0429 0.0252 111 N6 2px 0.0235 0.5238 0.2109 -0.3212 0.0760 0.0487 0.1415 -0.3011 -0.4383 0.0342 112 N6 2pz -0.1030 -0.0395 -0.0141 -0.0167 -0.0302 -0.0259 -0.0424 0.0308 0.0358 0.0636 113 N6 2pz -0.4611 -0.1633 -0.1176 -0.5742 -0.3354 -0.3054 -0.3409 0.1960 0.6347 0.1486 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2664 0.2825 0.3161 0.3497 0.3774 0.3900 0.6521 0.7188 0.7918 0.8044 1 FE1 1s -0.0033 0.0027 0.0160 -0.0151 0.0936 0.0304 0.0317 -0.0049 0.0033 -0.0076 2 FE1 1s -0.0011 0.0005 0.0335 -0.0262 0.1695 0.0546 0.0950 -0.0145 -0.0087 -0.0063 3 FE1 1s -0.0356 0.0307 0.0507 -0.0718 0.4152 0.1361 -0.0089 0.0007 0.0851 -0.0670 4 FE1 1s 0.4849 -0.3468 -0.0048 0.4637 -2.7000 -1.5619 0.3789 -0.0228 -1.0374 -0.3837 5 FE1 1s -2.5451 3.0938 1.1077 1.8825 -3.1769 12.7601 1.9217 -0.3628 3.7376 2.6284 6 FE1 1s -0.0851 0.1856 -0.2860 0.1817 -0.2941 0.7678 -0.0702 -0.0394 0.0397 -0.0120 7 FE1 2px 0.0008 -0.0014 0.0002 -0.0177 -0.0032 0.0041 0.0023 0.0036 -0.0139 0.0069 8 FE1 2px 0.0059 -0.0103 0.0015 -0.1293 -0.0232 0.0300 0.0173 0.0268 -0.1038 0.0515 9 FE1 2px 0.0313 -0.0051 0.0037 -0.1386 -0.0288 0.0230 -0.0086 -0.0159 0.0614 -0.0350 10 FE1 2px -0.9581 -0.6479 -0.1164 2.2299 0.4848 -0.3824 0.0933 0.3589 -0.2255 0.1388 11 FE1 2px 0.0690 0.4912 -0.0638 1.0390 0.2027 -0.5498 -0.1330 -0.3259 0.4193 -0.2020 12 FE1 2pz -0.0019 0.0010 -0.0025 0.0030 -0.0163 0.0056 0.0127 -0.0020 -0.0105 -0.0052 13 FE1 2pz -0.0140 0.0074 -0.0186 0.0218 -0.1194 0.0411 0.0948 -0.0149 -0.0787 -0.0393 14 FE1 2pz -0.0125 0.0075 -0.0357 0.0362 -0.1737 -0.0014 -0.0641 0.0112 0.0384 0.0789 15 FE1 2pz 0.0515 -0.0552 1.3809 -0.7076 3.3492 0.2167 0.4862 -0.0882 0.5210 -0.1455 16 FE1 2pz 0.4668 -0.6912 0.0764 -0.5314 0.8165 -2.9751 -0.5110 0.1547 -0.5708 -0.5569 17 FE1 3d0 -0.0076 0.0229 -0.0596 0.0260 -0.0535 0.0693 -0.1397 0.0228 0.0986 0.2989 18 FE1 3d0 0.0001 0.0218 -0.0881 -0.0002 0.0239 0.0262 0.1883 -0.0309 -0.1364 -0.4414 19 FE1 3d0 0.4348 -0.8701 -0.6070 -0.1183 -1.1887 -2.9069 -1.2342 0.2747 -1.1061 0.2250 20 FE1 3d1+ 0.0818 0.0100 0.0057 0.0105 -0.0045 0.0051 -0.0114 -0.0263 0.1337 -0.1075 21 FE1 3d1+ 0.0886 -0.0063 0.0011 0.0533 0.0179 -0.0186 0.0579 0.0892 -0.4353 0.2795 22 FE1 3d1+ -1.6779 0.8952 -0.0718 -2.3215 -0.3475 -0.1364 -0.1569 -0.4919 0.7186 -0.3903 23 FE1 3d2+ 0.0689 -0.0721 -0.0036 -0.0045 -0.0094 0.0011 0.0039 0.0501 -0.0296 -0.0040 24 FE1 3d2+ 0.1031 -0.0852 0.0047 -0.0022 -0.0064 0.0378 -0.0307 -0.1025 0.1852 -0.0464 25 FE1 3d2+ -2.2319 2.0133 -0.0263 0.5705 0.2959 -0.5764 0.0237 -0.3005 -0.1799 -0.0341 26 FE1 4f0 0.0004 -0.0005 -0.0028 -0.0007 0.0020 -0.0011 -0.0036 0.0006 0.0010 0.0042 27 FE1 4f1+ -0.0003 0.0003 -0.0002 -0.0032 -0.0007 -0.0007 -0.0004 0.0006 0.0014 -0.0016 28 FE1 4f2+ -0.0002 0.0014 0.0001 0.0038 0.0011 -0.0005 0.0003 0.0006 -0.0008 0.0001 29 FE1 4f3+ 0.0010 -0.0006 0.0005 -0.0005 0.0033 -0.0002 0.0004 -0.0001 -0.0003 -0.0011 30 FE2 1s 0.0071 0.0033 -0.0978 -0.0006 -0.0043 -0.0217 0.0103 0.0004 -0.0057 0.0021 31 FE2 1s 0.0136 0.0098 -0.2029 -0.0032 -0.0071 -0.0564 0.0715 -0.0028 0.0177 0.0384 32 FE2 1s 0.0288 -0.0020 -0.3488 0.0061 -0.0252 -0.0329 -0.1827 0.0174 -0.1575 -0.1380 33 FE2 1s -0.1590 0.2657 2.6033 0.1333 -0.0471 0.9467 1.8254 -0.2620 1.0882 0.2822 34 FE2 1s 2.2943 -3.0829 -0.9844 -1.9734 3.1022 -12.7219 -2.3123 0.4416 -3.8081 -2.5915 35 FE2 1s 0.1090 -0.1814 0.0614 -0.1954 0.5187 -0.7599 -0.1424 0.0535 -0.0272 -0.0020 36 FE2 2px -0.0098 -0.0111 -0.0007 0.0126 0.0032 -0.0014 -0.0013 -0.0184 -0.0042 0.0020 37 FE2 2px -0.0728 -0.0821 -0.0056 0.0936 0.0236 -0.0105 -0.0097 -0.1395 -0.0319 0.0150 38 FE2 2px -0.0538 -0.0441 -0.0005 0.0705 0.0138 -0.0079 0.0084 0.0901 0.0198 -0.0105 39 FE2 2px 0.7948 0.3247 0.0302 -1.9695 -0.4454 0.3917 -0.0898 -0.4218 0.1906 -0.0835 40 FE2 2px 0.7597 0.7907 0.0621 -0.6801 -0.1337 -0.0378 0.0775 0.6716 -0.0678 0.0898 41 FE2 2pz -0.0003 0.0026 -0.0112 0.0026 -0.0015 0.0158 -0.0230 0.0020 -0.0077 -0.0012 42 FE2 2pz -0.0024 0.0192 -0.0832 0.0190 -0.0114 0.1180 -0.1736 0.0152 -0.0586 -0.0090 43 FE2 2pz 0.0070 0.0127 -0.1489 0.0120 -0.0363 0.0183 0.0805 -0.0088 0.0074 -0.0289 44 FE2 2pz -0.0849 -0.1211 3.0550 -0.4257 1.5154 -0.6004 0.4829 -0.0741 0.4110 -0.1388 45 FE2 2pz 0.5601 -0.7535 -0.1593 -0.5351 1.1032 -3.0749 -0.0744 0.0724 -0.3211 -0.0989 46 FE2 3d0 0.0160 -0.0183 0.0688 -0.0218 0.1094 -0.1017 -0.1207 0.0293 0.1479 0.3450 47 FE2 3d0 0.0135 -0.0032 -0.0762 0.0017 0.0032 0.0563 0.2277 -0.0569 -0.3199 -0.7473 48 FE2 3d0 -0.7618 0.7231 1.9547 0.0772 0.0526 3.0061 0.4996 -0.0979 1.6864 1.6004 49 FE2 3d1+ 0.0139 -0.0459 0.0029 -0.0140 -0.0029 0.0343 -0.0169 -0.1699 -0.0575 0.1326 50 FE2 3d1+ -0.0239 -0.0410 0.0041 0.0435 0.0022 0.0242 0.0571 0.5893 0.1809 -0.3047 51 FE2 3d1+ -0.3346 1.6389 -0.1379 -1.8110 -0.2143 -0.7299 -0.1647 -1.0047 -0.0500 0.2214 52 FE2 3d2+ -0.0396 -0.0148 -0.0165 -0.0110 0.0013 -0.0674 -0.0080 -0.0514 0.0530 -0.1753 53 FE2 3d2+ -0.0466 0.0005 0.0006 0.0063 0.0020 0.0563 0.0283 0.2564 -0.0761 0.3632 54 FE2 3d2+ 1.7246 0.2780 0.2896 -0.0049 -0.1340 0.8844 0.0380 -0.1169 -0.1607 -0.2734 55 FE2 4f0 0.0004 -0.0001 -0.0001 0.0003 -0.0042 -0.0027 0.0008 -0.0003 -0.0034 -0.0040 56 FE2 4f1+ -0.0001 -0.0018 0.0001 0.0025 0.0003 -0.0009 0.0001 0.0020 0.0009 -0.0009 57 FE2 4f2+ -0.0023 -0.0026 -0.0002 0.0018 0.0003 0.0000 0.0001 0.0015 -0.0002 0.0004 58 FE2 4f3+ -0.0002 0.0005 -0.0027 0.0000 -0.0002 0.0008 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0450 0.0204 -0.0328 -0.0136 0.0023 -0.0193 0.0841 0.0670 0.0747 -0.1651 60 H1 1s 0.6791 0.7414 -0.9647 -0.0416 0.9618 0.0461 -0.3495 -0.0291 -0.0454 0.2851 61 H23 1s -0.0495 -0.0295 -0.0675 -0.0078 0.0219 0.0609 0.1695 -0.1082 -0.1904 -0.0745 62 H23 1s -0.5706 -0.6936 -2.1558 -0.4613 1.9421 0.6990 -0.7079 0.1654 0.2137 0.1185 63 O1 1s 0.0378 0.0581 0.0159 0.0382 -0.0254 -0.0298 -0.0174 0.0136 0.0113 0.0031 64 O1 1s -0.4542 -0.9167 0.0505 -0.4135 -0.0672 0.1737 -0.0208 0.1480 0.1415 -0.1869 65 O1 2px -0.0429 -0.0642 0.1521 0.0175 -0.1780 -0.0543 0.0792 0.0373 0.0302 -0.0684 66 O1 2px -0.1007 -0.1016 0.4602 0.1450 -0.4768 -0.0999 0.0163 0.0638 0.0942 0.0487 67 O1 2px -1.0425 -1.9624 0.9565 -0.4007 -1.0731 0.2690 0.2730 0.0028 0.0450 0.0959 68 O1 2pz 0.0863 0.0253 0.1146 -0.1644 0.0633 0.0289 0.0175 0.0499 -0.0241 0.0313 69 O1 2pz 0.2352 0.0754 0.2507 -0.5217 0.1300 0.0034 0.0580 0.0321 0.0697 0.0056 70 O1 2pz 2.3665 -1.4464 -0.8068 -0.6985 -0.1796 -2.4707 -0.7692 0.6282 -1.7150 -0.8144 71 O1 3d0 -0.0035 0.0080 0.0021 0.0028 0.0065 0.0049 -0.0235 0.0015 0.0114 0.0482 72 O1 3d1+ -0.0002 0.0024 0.0111 -0.0098 0.0136 -0.0025 0.0107 0.0223 -0.0008 0.0058 73 O1 3d2+ -0.0020 -0.0056 0.0039 -0.0055 -0.0101 -0.0015 0.0235 0.0151 0.0135 -0.0499 74 O23 1s -0.0438 -0.0643 0.0149 -0.0217 -0.0656 -0.0309 -0.0361 -0.0038 -0.0076 0.0259 75 O23 1s 0.5061 0.9380 0.2436 0.4038 0.1176 -0.1696 -0.0205 -0.1407 -0.2592 -0.1162 76 O23 2px -0.1115 -0.0198 -0.1627 -0.0575 0.1757 0.0950 -0.0689 -0.0790 -0.1357 0.1666 77 O23 2px -0.2407 0.0717 -0.4811 -0.1063 0.5067 0.1979 -0.0211 0.1396 0.2184 -0.2702 78 O23 2px -1.2834 -0.7175 -0.9399 -0.4967 0.9024 1.1147 -0.2269 -0.3104 -0.4047 -0.1956 79 O23 2py 0.0493 -0.0324 -0.2870 -0.0361 0.3029 0.0851 -0.1516 0.1221 0.1609 -0.0873 80 O23 2py 0.1501 -0.0839 -0.8713 -0.0498 0.8924 0.2203 -0.0392 -0.0117 -0.0910 -0.0737 81 O23 2py -0.3720 -1.7738 -2.0510 -0.6759 1.5947 0.3585 -0.4769 0.2536 0.1926 -0.1607 82 O23 2pz -0.0928 -0.0541 0.2197 0.1138 0.2226 -0.0033 0.0252 -0.0516 0.0392 -0.0151 83 O23 2pz -0.2559 -0.1582 0.4879 0.3728 0.5505 -0.1305 0.1101 -0.0294 0.1643 0.0196 84 O23 2pz -0.2989 -1.0636 -2.2548 -0.2423 0.4144 -7.7710 -1.8043 -0.2421 -2.7710 -1.8630 85 O23 3d2- 0.0089 0.0102 0.0062 0.0111 -0.0115 -0.0076 0.0391 -0.0133 -0.0307 -0.0555 86 O23 3d1- -0.0082 0.0123 -0.0174 -0.0077 -0.0278 0.0079 -0.0080 0.0361 -0.0314 0.0029 87 O23 3d0 0.0065 -0.0070 0.0003 -0.0029 0.0101 -0.0073 -0.0471 0.0110 0.0328 0.0556 88 O23 3d1+ 0.0119 -0.0091 -0.0073 0.0143 -0.0144 0.0175 -0.0097 -0.0140 -0.0012 0.0123 89 O23 3d2+ 0.0133 0.0117 -0.0057 0.0076 0.0091 -0.0142 -0.0237 0.0287 0.0491 -0.0214 90 N12 1s 0.0111 0.0206 -0.0045 0.0492 -0.0087 -0.0148 0.0562 0.0126 -0.1023 0.0252 91 N12 2px 0.0821 -0.0615 -0.0182 0.0574 -0.0545 -0.0735 -0.2199 0.0252 0.1638 0.0245 92 N12 2px 1.1818 -1.1806 0.1015 -0.1032 0.1631 -0.2356 0.1930 0.2676 -0.7487 0.2227 93 N12 2py -0.0459 0.0519 -0.0347 0.0436 -0.1140 -0.1440 -0.4496 -0.0557 0.5860 -0.1239 94 N12 2py -1.0742 0.3408 0.1218 -0.2756 0.4150 -0.9517 0.2006 0.0609 -0.8539 0.0829 95 N12 2pz 0.0721 0.0228 -0.0261 0.0874 -0.0659 -0.0354 -0.2332 -0.0733 0.3599 -0.1211 96 N12 2pz 0.4042 -0.2279 -0.0258 0.4115 0.4163 0.7320 0.7946 0.0813 -0.6339 0.0281 97 N3 1s -0.0075 -0.0253 -0.0042 -0.0441 -0.0223 0.0044 0.0070 -0.0244 0.0547 -0.0352 98 N3 2px -0.0258 0.0357 0.0186 0.0158 0.0564 0.0682 0.1305 -0.0882 0.1321 -0.1282 99 N3 2px -0.6606 0.2364 -0.1203 0.0571 -0.1086 0.3689 0.1168 0.1297 -0.2070 0.2488 100 N3 2pz -0.0591 -0.0158 -0.0373 -0.0742 -0.0579 -0.0844 -0.0995 0.1693 -0.2917 0.1927 101 N3 2pz -0.3269 0.5577 -0.0097 -0.2912 0.1935 0.2303 0.3154 -0.3905 0.5524 -0.4546 102 N45 1s 0.0166 0.0425 0.0210 -0.0285 -0.0033 -0.0201 0.0714 -0.0929 0.0303 0.0382 103 N45 2px -0.0342 0.0275 0.0958 -0.0438 -0.0025 0.1311 -0.3117 0.0386 -0.1393 -0.0679 104 N45 2px -0.7855 0.0364 -0.2251 -0.1886 -0.2000 0.1931 0.3150 -0.7318 0.3517 0.4849 105 N45 2py 0.0199 0.0453 0.1825 0.0242 0.0168 0.2664 -0.5029 0.5257 -0.1733 -0.2472 106 N45 2py 0.4505 -0.1244 -0.0804 0.2622 -0.3859 1.3997 0.6666 -0.5916 0.6338 0.5813 107 N45 2pz -0.0059 -0.0793 -0.1084 0.0044 -0.0218 -0.0262 0.2740 -0.3420 0.1621 0.1718 108 N45 2pz 0.0218 -0.0113 0.6134 0.3310 -0.0312 0.9830 -0.6065 0.7017 -0.0763 -0.0397 109 N6 1s -0.0206 -0.0384 0.0085 0.0257 0.0032 0.0023 0.0476 0.0811 0.0378 0.0103 110 N6 2px 0.0508 0.0185 -0.0954 -0.0246 -0.0207 -0.0827 0.3637 0.3982 0.2435 0.0696 111 N6 2px 0.2994 -0.4873 0.1234 -0.0639 0.1562 -0.3658 -0.4711 -0.7339 -0.5009 -0.3507 112 N6 2pz 0.0022 0.0895 -0.0526 -0.0304 -0.0114 -0.0348 0.1734 0.3014 0.1113 0.0859 113 N6 2pz -0.3557 0.2861 0.2286 -0.3494 -0.0687 0.2080 -0.4268 -0.6413 -0.1223 0.0456 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8460 0.9017 1.0032 1.1205 1.1532 1.1831 1.2086 1.2206 1.2451 1.2691 1 FE1 1s 0.0016 0.0019 -0.0018 -0.0017 0.0126 -0.0047 0.0033 -0.0375 0.0052 0.0036 2 FE1 1s -0.0552 -0.0226 -0.0107 -0.0054 0.0322 -0.0091 0.0104 -0.0924 0.0112 0.0130 3 FE1 1s 0.2664 0.1276 0.0242 -0.0002 0.0375 -0.0181 -0.0017 -0.1012 0.0207 -0.0091 4 FE1 1s -1.3986 -1.0279 -0.1502 0.0733 -0.9186 -0.0354 -0.0366 1.0037 -0.0738 0.0611 5 FE1 1s 3.1883 3.4496 0.3894 0.0919 -1.1031 -0.0234 -0.4603 1.4081 -0.0629 -0.2129 6 FE1 1s -0.1156 -0.0457 0.0079 -0.0378 0.1390 -0.1448 0.0641 -0.2031 -0.0128 -0.0190 7 FE1 2px 0.0003 0.0118 0.0015 0.0022 0.0014 -0.0010 0.0051 0.0003 0.0014 0.0039 8 FE1 2px 0.0020 0.0884 0.0112 0.0164 0.0102 -0.0074 0.0387 0.0025 0.0109 0.0295 9 FE1 2px -0.0131 -0.0406 -0.0016 -0.0093 -0.0017 -0.0088 -0.0256 0.0030 -0.0017 -0.0253 10 FE1 2px 0.1403 -0.1335 -0.2278 0.2259 -0.0903 0.2801 -0.1262 -0.1524 0.0825 -0.1016 11 FE1 2px 0.0272 -0.4278 0.1355 -0.0801 0.0728 -0.2159 0.1631 0.1988 -0.2104 0.1927 12 FE1 2pz -0.0152 -0.0102 -0.0020 -0.0001 -0.0002 0.0042 0.0007 0.0033 -0.0023 0.0016 13 FE1 2pz -0.1139 -0.0765 -0.0154 -0.0010 -0.0009 0.0321 0.0054 0.0250 -0.0177 0.0126 14 FE1 2pz -0.0126 0.0224 0.0057 0.0019 -0.0130 -0.0074 -0.0082 0.0464 0.0027 -0.0119 15 FE1 2pz 0.8434 0.4589 0.0798 -0.0699 0.6965 -0.2081 0.1186 -1.3407 0.1794 0.0046 16 FE1 2pz 0.1951 -0.2191 -0.0273 0.0371 0.0956 0.1998 0.0129 -0.1822 -0.0526 0.0474 17 FE1 3d0 -0.2405 0.0037 0.0007 0.0093 -0.0063 -0.0893 0.0341 -0.3160 0.0291 0.0232 18 FE1 3d0 0.3877 0.0002 -0.0019 -0.0078 -0.0851 0.1855 -0.0837 0.7858 -0.0756 -0.0522 19 FE1 3d0 -1.6113 -0.8605 -0.1395 0.0470 0.2350 0.3542 0.0851 -0.3506 -0.1575 0.1202 20 FE1 3d1+ -0.0636 0.0512 -0.3080 -0.0149 -0.0885 0.2745 -0.0182 -0.0852 -0.1386 0.0067 21 FE1 3d1+ 0.1282 0.0053 0.6324 0.0029 0.1980 -0.6186 0.0045 0.1786 0.3088 -0.0640 22 FE1 3d1+ -0.2111 -0.3437 -0.7722 -0.2652 0.0143 -0.0478 0.2512 0.1227 0.0204 -0.3964 23 FE1 3d2+ -0.0265 0.1297 -0.4207 -0.2259 0.0537 -0.2151 0.0138 0.0672 0.1262 -0.1335 24 FE1 3d2+ 0.0519 -0.3292 0.8849 0.5080 -0.1173 0.4806 -0.0164 -0.1361 -0.3096 0.3791 25 FE1 3d2+ -0.1894 0.2956 -1.1841 -0.5519 0.0307 -0.2528 0.1327 0.0861 0.3953 -0.9266 26 FE1 4f0 -0.0040 -0.0013 -0.0003 0.0002 -0.0021 0.0011 -0.0004 0.0061 -0.0009 -0.0003 27 FE1 4f1+ -0.0012 0.0011 -0.0007 0.0014 0.0008 -0.0016 0.0003 0.0004 -0.0004 0.0003 28 FE1 4f2+ -0.0001 0.0015 -0.0018 0.0013 -0.0006 0.0024 0.0017 -0.0005 -0.0011 0.0018 29 FE1 4f3+ 0.0003 -0.0004 0.0002 0.0000 0.0001 -0.0013 0.0004 -0.0026 0.0007 0.0001 30 FE2 1s -0.0162 -0.0130 -0.0037 0.0007 -0.0053 0.0132 -0.0037 0.0500 -0.0055 -0.0021 31 FE2 1s -0.0355 -0.0219 -0.0095 0.0018 -0.0136 0.0381 -0.0132 0.1463 -0.0086 -0.0082 32 FE2 1s -0.0665 -0.0833 -0.0097 0.0004 -0.0050 0.0179 0.0080 0.0452 -0.0403 0.0073 33 FE2 1s 1.0832 0.7006 0.1233 0.0207 -0.5703 -0.6145 0.0039 -0.5905 0.3082 -0.0254 34 FE2 1s -3.0412 -3.2845 -0.3976 -0.0181 0.6537 -0.0823 0.5189 -1.6639 -0.0879 0.2379 35 FE2 1s 0.1089 0.0256 -0.0020 0.0108 0.0752 0.1982 -0.0839 0.2594 0.0587 0.0000 36 FE2 2px 0.0001 0.0063 -0.0051 0.0033 0.0003 0.0015 0.0062 0.0012 -0.0022 0.0057 37 FE2 2px 0.0009 0.0479 -0.0391 0.0254 0.0024 0.0120 0.0478 0.0091 -0.0170 0.0437 38 FE2 2px -0.0001 -0.0337 0.0157 -0.0392 -0.0076 0.0005 -0.0399 -0.0119 0.0236 -0.0309 39 FE2 2px -0.0786 0.0483 0.1576 0.4651 0.0225 0.0360 -0.0437 -0.0490 0.1269 -0.1105 40 FE2 2px 0.1256 -0.2300 0.1428 -0.3172 -0.0051 -0.0531 -0.1754 0.0229 -0.4771 0.0346 41 FE2 2pz -0.0094 -0.0041 -0.0004 0.0003 -0.0029 0.0000 -0.0002 0.0016 -0.0001 -0.0001 42 FE2 2pz -0.0714 -0.0311 -0.0031 0.0020 -0.0225 0.0000 -0.0017 0.0124 -0.0004 -0.0008 43 FE2 2pz 0.0456 0.0042 -0.0003 -0.0005 -0.0035 0.0150 -0.0033 0.0644 -0.0140 -0.0007 44 FE2 2pz 0.6684 0.3466 0.0660 -0.0049 -0.0164 -0.5537 0.1312 -1.3482 0.2483 -0.0109 45 FE2 2pz -0.4543 -0.4583 -0.0545 0.0023 0.1542 0.1359 -0.0505 0.1006 0.1972 0.0273 46 FE2 3d0 -0.1740 0.0094 -0.0084 0.0179 -0.1386 0.0237 -0.0140 0.2024 -0.0393 -0.0053 47 FE2 3d0 0.3734 -0.0391 0.0165 -0.0391 0.3109 -0.1120 0.0524 -0.6255 0.1104 0.0213 48 FE2 3d0 0.8161 1.2377 0.1447 0.0099 -0.0610 -0.1277 0.0043 -0.2341 -0.1186 -0.0731 49 FE2 3d1+ 0.1394 -0.2049 0.0301 -0.3712 -0.1037 0.1586 -0.0059 -0.0728 0.0847 -0.0987 50 FE2 3d1+ -0.2999 0.4216 -0.0388 0.8983 0.2448 -0.3741 -0.0012 0.1765 -0.2407 0.2483 51 FE2 3d1+ 0.2610 -0.7267 -0.2947 -0.2857 -0.0606 0.0970 0.5760 0.0586 0.3063 -0.4617 52 FE2 3d2+ -0.2251 0.3159 0.2222 -0.2237 -0.0523 0.0499 -0.1023 -0.0454 0.0447 -0.0316 53 FE2 3d2+ 0.5135 -0.7981 -0.5115 0.5311 0.1314 -0.1270 0.2549 0.1209 -0.1562 0.0886 54 FE2 3d2+ -0.5290 1.4569 0.5065 -0.1050 -0.0736 0.0578 -0.8388 -0.2524 -0.0814 0.0239 55 FE2 4f0 0.0003 -0.0019 -0.0004 0.0003 -0.0016 0.0018 -0.0001 0.0076 -0.0009 -0.0004 56 FE2 4f1+ -0.0005 -0.0005 -0.0019 -0.0027 -0.0009 0.0019 0.0010 -0.0006 -0.0020 -0.0022 57 FE2 4f2+ 0.0005 -0.0018 0.0010 -0.0029 0.0000 -0.0013 -0.0028 -0.0003 -0.0004 -0.0015 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0001 -0.0012 0.0008 -0.0002 0.0043 0.0002 0.0003 59 H1 1s 0.0002 -0.1235 -0.0977 0.4630 -0.7792 0.0628 -0.2366 -0.2616 0.5590 -0.4620 60 H1 1s 0.0894 -0.0723 0.3357 -1.1772 1.4729 -0.2947 0.4905 0.5710 -1.2168 1.0725 61 H23 1s 0.1051 0.0989 0.0631 -0.2724 -1.1797 -0.8129 0.2889 0.2798 -0.5502 0.5191 62 H23 1s -0.1966 0.1892 -0.2896 0.8496 2.0801 1.7602 -0.5350 -0.7458 1.0298 -1.1213 63 O1 1s -0.0081 -0.0142 -0.0263 0.1431 -0.0079 0.0456 -0.0010 -0.0259 0.0088 -0.0045 64 O1 1s 0.0718 -0.1065 -0.0005 0.0953 -0.2183 -0.0235 -0.0423 -0.0796 0.2357 -0.0829 65 O1 2px -0.0319 0.0153 -0.0533 -0.0153 0.2695 0.0255 0.0237 0.0787 -0.2759 0.1333 66 O1 2px -0.0514 -0.0144 -0.0636 0.4075 -0.2219 0.1297 0.0334 -0.0904 0.1239 -0.0179 67 O1 2px -0.0900 0.0752 -0.2287 1.0417 -0.8580 0.3608 -0.2226 -0.4864 0.8399 -0.6271 68 O1 2pz 0.0165 -0.0046 -0.0912 0.0711 0.0258 -0.0766 0.0433 0.1420 0.0193 0.0704 69 O1 2pz 0.1362 0.1175 0.0435 0.1281 0.1424 -0.2379 -0.0157 -0.1571 0.0249 -0.1217 70 O1 2pz -1.4902 -0.6964 0.4907 0.1120 0.1440 0.2165 -0.2234 -0.5232 -0.1055 0.6493 71 O1 3d0 -0.0025 -0.0193 0.0232 -0.0025 0.0440 -0.0093 0.0199 0.0100 -0.0625 0.0567 72 O1 3d1+ 0.0200 0.0145 -0.0123 0.0455 0.0384 -0.0827 0.0155 -0.0045 0.0221 -0.0017 73 O1 3d2+ 0.0046 -0.0156 -0.0255 0.0850 -0.1049 0.0145 -0.0432 -0.0346 0.0636 -0.0617 74 O23 1s -0.0155 0.0012 0.0270 -0.1394 -0.0038 -0.0698 0.0004 0.0217 0.0062 -0.0015 75 O23 1s 0.2241 0.1510 0.0028 -0.0289 -0.3553 -0.2016 0.0698 0.0219 -0.2631 0.0997 76 O23 2px 0.1120 -0.0681 0.1391 0.0778 -0.1770 -0.1929 -0.0321 0.0319 -0.0366 0.0094 77 O23 2px -0.0622 0.0251 -0.1845 0.0633 0.1328 0.2265 -0.0025 -0.0421 -0.1031 0.0783 78 O23 2px -0.3830 1.4613 -0.6321 0.3749 0.4995 0.6992 -0.3832 -0.4413 0.8852 -1.0924 79 O23 2py -0.1098 0.1110 -0.1441 0.0148 -0.3482 -0.2097 0.0477 0.0469 -0.2329 0.1453 80 O23 2py 0.1971 -0.0355 0.0284 0.3820 0.2546 0.3559 0.0674 -0.0851 0.0464 -0.0229 81 O23 2py 0.3140 -0.7917 0.1245 0.7452 1.0551 0.8830 -0.1194 -0.1960 0.4993 -0.1674 82 O23 2pz -0.0349 0.0033 0.0804 -0.0716 -0.0815 0.1309 -0.0621 0.1483 -0.1118 -0.0391 83 O23 2pz 0.3184 0.1641 0.0104 -0.1234 0.0175 0.1536 0.0165 -0.5159 0.1979 0.0786 84 O23 2pz -2.8612 -3.3095 -0.9845 -0.1829 0.5162 -0.2128 0.7732 -0.4457 -0.1756 -0.3921 85 O23 3d2- 0.0122 0.0404 -0.0165 -0.0532 -0.1380 -0.1018 0.0363 0.0432 -0.0658 0.0587 86 O23 3d1- -0.0355 0.0082 0.0280 0.0536 0.0127 -0.0418 0.0001 0.0769 -0.0008 0.0094 87 O23 3d0 -0.0514 0.0294 -0.0197 -0.0028 0.0523 0.0403 -0.0180 -0.0468 0.0575 -0.0551 88 O23 3d1+ 0.0054 -0.0303 -0.0831 0.0005 0.0054 -0.0240 0.0100 0.0487 0.0048 -0.0096 89 O23 3d2+ -0.0635 0.0562 -0.0699 0.0264 0.0830 0.0503 -0.0369 -0.0196 0.0155 -0.0381 90 N12 1s -0.0703 -0.0052 -0.0106 0.0003 -0.0017 0.0116 -0.0008 -0.0005 0.0032 -0.0088 91 N12 2px 0.2823 0.0761 0.1767 0.0537 0.0981 -0.2827 -0.2482 -0.0471 0.0389 -0.2151 92 N12 2px -0.3651 -0.1222 0.2185 0.0679 0.1054 0.1100 0.1338 -0.1016 -0.0774 0.3600 93 N12 2py 0.4547 0.0755 -0.0745 -0.1059 0.0286 -0.0844 0.2560 -0.1368 -0.0042 0.2302 94 N12 2py -0.8161 -0.2953 -0.4118 -0.0984 0.1918 0.0245 -0.0584 -0.1444 0.2143 -0.4585 95 N12 2pz 0.2641 0.0265 0.1131 0.0090 -0.0776 -0.0569 -0.1362 0.3102 0.0515 -0.0958 96 N12 2pz -0.4106 -0.0628 0.0305 0.0178 -0.0326 -0.1203 0.0260 -0.1616 0.0876 0.0630 97 N3 1s -0.0428 -0.0633 0.0029 -0.0036 0.0073 -0.0179 0.0041 0.0131 -0.0006 0.0062 98 N3 2px -0.1839 -0.2364 -0.0984 -0.0061 -0.0966 0.2285 0.0831 0.0561 -0.2142 0.2475 99 N3 2px 0.3709 0.3830 -0.1064 -0.0741 -0.0231 -0.2874 -0.0592 0.1295 0.3094 -0.3506 100 N3 2pz 0.2921 0.3819 -0.0656 0.0862 -0.1622 0.3933 0.0062 -0.1028 -0.1831 0.1235 101 N3 2pz -0.4623 -0.6853 -0.0913 -0.1477 0.1079 -0.4380 0.1117 0.2089 0.1002 -0.1214 102 N45 1s 0.0215 0.0497 -0.0064 0.0178 0.0046 -0.0013 0.0015 -0.0017 0.0186 0.0007 103 N45 2px -0.0242 -0.1823 -0.0148 -0.0675 0.0125 -0.0562 -0.7373 0.1393 -0.7194 -0.5707 104 N45 2px 0.3104 0.0096 -0.0688 -0.0603 -0.0160 0.1357 0.8013 0.0593 0.7511 0.4782 105 N45 2py -0.1582 -0.1391 0.1686 -0.2063 -0.0923 0.2963 0.5536 0.4026 0.3311 -0.1264 106 N45 2py 0.1902 0.9708 0.1515 0.1244 0.0298 -0.0389 -0.7034 -0.2045 -0.1723 0.0854 107 N45 2pz 0.0526 0.2526 0.0163 0.2172 0.0602 0.2380 0.2429 0.6857 0.0692 -0.4544 108 N45 2pz -0.1477 -0.0313 0.0615 -0.1015 0.0394 -0.2545 -0.2150 -0.7014 -0.3579 0.4977 109 N6 1s 0.0169 -0.0104 0.0108 -0.0170 -0.0008 0.0008 -0.0084 0.0000 -0.0093 -0.0006 110 N6 2px 0.0838 -0.0235 0.1668 -0.2183 -0.0422 0.0090 0.2654 -0.1735 -0.2498 -0.3636 111 N6 2px -0.2862 0.0456 -0.0034 0.0805 -0.0345 0.0490 -0.2216 -0.0598 0.3748 0.3262 112 N6 2pz 0.0714 -0.0612 -0.0069 -0.2067 -0.0122 0.1112 -0.5297 0.2059 0.3004 0.4083 113 N6 2pz -0.0761 -0.0041 -0.0657 0.0874 0.0110 -0.0565 0.5520 -0.2737 -0.1419 -0.4838 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2795 1.2992 1.3237 1.3295 1.3859 1.4191 1.4443 1.4609 1.6375 2.1521 1 FE1 1s -0.0422 0.0077 0.0048 -0.0033 -0.0069 -0.0007 -0.0050 -0.0027 0.0227 0.0417 2 FE1 1s -0.1052 0.0159 -0.0057 0.0055 -0.0264 -0.0027 -0.0366 -0.0252 0.0140 0.1674 3 FE1 1s -0.1113 0.0365 0.0960 -0.0745 0.0241 0.0026 0.1171 0.0908 0.2902 -0.1518 4 FE1 1s 0.3590 -0.1614 -0.5460 0.4041 -0.0626 0.0342 -0.6180 -0.4796 -1.8654 0.4082 5 FE1 1s 2.7694 -0.5520 -0.1519 0.2978 0.7214 -0.0425 3.9464 2.8411 0.4422 3.0613 6 FE1 1s 0.2307 -0.0585 -0.2201 0.1613 0.0727 -0.0073 0.1597 0.1082 0.1063 0.3419 7 FE1 2px 0.0021 -0.0005 -0.0065 -0.0055 0.0071 0.0378 0.0018 -0.0072 0.0017 0.0017 8 FE1 2px 0.0160 -0.0040 -0.0495 -0.0420 0.0539 0.2904 0.0133 -0.0550 0.0133 0.0138 9 FE1 2px -0.0150 -0.0165 0.0620 0.0503 -0.0304 -0.2528 0.0151 0.0090 -0.0127 -0.0176 10 FE1 2px 0.0872 0.1227 -0.3041 -0.2031 -0.0945 0.6586 -0.6591 0.8747 0.0323 0.0702 11 FE1 2px -0.0693 0.4007 0.1522 0.1430 -0.2454 0.0968 0.1134 -0.1832 -0.0114 0.0116 12 FE1 2pz -0.0001 -0.0001 0.0027 -0.0020 -0.0038 0.0004 0.0134 0.0085 0.0176 0.0219 13 FE1 2pz -0.0014 -0.0005 0.0206 -0.0153 -0.0287 0.0034 0.1031 0.0658 0.1367 0.1735 14 FE1 2pz 0.0730 -0.0165 -0.0373 0.0284 0.0276 -0.0005 -0.0574 -0.0381 -0.2050 -0.1792 15 FE1 2pz -1.1467 0.2718 0.3539 -0.2912 -0.0082 0.0049 0.1825 0.1737 1.2075 -0.6997 16 FE1 2pz -0.5241 0.1718 0.5707 -0.4407 -0.2061 0.0107 -0.7738 -0.5391 -0.1926 -1.0101 17 FE1 3d0 -0.2885 0.0642 0.0836 -0.0636 -0.0397 -0.0087 -0.1859 -0.1230 0.0890 -0.0333 18 FE1 3d0 0.7251 -0.1634 -0.2027 0.1576 0.0943 0.0171 0.4834 0.3215 -0.1851 0.1716 19 FE1 3d0 -0.6323 0.1978 0.7010 -0.5416 -0.3226 0.0562 -0.7086 -0.5245 -1.0782 0.0873 20 FE1 3d1+ 0.0167 0.2119 -0.1357 -0.0902 0.2380 0.0533 -0.0092 -0.0347 0.0043 0.0025 21 FE1 3d1+ -0.0508 -0.5256 0.3915 0.3131 -0.4622 -0.4623 0.0895 0.0167 -0.0188 -0.0147 22 FE1 3d1+ 0.0827 0.6609 0.1854 -0.0370 0.3885 -0.0371 0.3262 -0.6178 -0.0121 -0.0386 23 FE1 3d2+ 0.0161 -0.0415 0.0332 -0.0533 -0.1460 -0.0225 0.0365 -0.0340 -0.0031 0.0001 24 FE1 3d2+ -0.0317 0.1385 -0.1037 0.0952 0.2948 0.2871 -0.1419 0.1396 0.0129 0.0043 25 FE1 3d2+ 0.1904 0.6527 0.3581 0.2700 -0.1334 -0.3083 -0.2007 0.2772 -0.0100 0.0066 26 FE1 4f0 0.0044 -0.0006 -0.0006 0.0002 0.0005 0.0006 0.0115 0.0076 0.0079 0.0090 27 FE1 4f1+ -0.0005 0.0004 0.0022 0.0044 -0.0027 -0.0124 -0.0015 0.0040 -0.0003 -0.0009 28 FE1 4f2+ 0.0001 -0.0003 0.0018 0.0034 0.0016 0.0130 -0.0052 0.0059 0.0007 0.0008 29 FE1 4f3+ -0.0048 0.0005 0.0003 -0.0008 0.0012 0.0005 0.0072 0.0052 0.0065 0.0056 30 FE2 1s 0.0371 -0.0095 -0.0161 0.0122 -0.0019 -0.0019 -0.0018 -0.0042 0.0323 0.1651 31 FE2 1s 0.0846 -0.0243 -0.0496 0.0368 -0.0010 -0.0022 0.0118 -0.0003 0.0617 0.6441 32 FE2 1s 0.1496 -0.0252 -0.0042 0.0074 -0.0262 -0.0193 -0.0940 -0.0708 0.2127 -0.4877 33 FE2 1s -0.8999 0.1413 -0.2171 0.1408 0.2838 0.0986 0.5069 0.4220 -1.4051 -0.0577 34 FE2 1s -2.5703 0.5835 0.5382 -0.5765 -0.7947 0.0256 -3.9024 -2.8165 -0.2564 -3.5354 35 FE2 1s -0.2836 0.0533 0.1306 -0.0987 -0.0492 0.0042 -0.1722 -0.1137 0.0540 -0.2320 36 FE2 2px -0.0009 -0.0047 -0.0053 -0.0071 0.0040 0.0430 0.0030 -0.0097 0.0022 -0.0100 37 FE2 2px -0.0068 -0.0368 -0.0411 -0.0553 0.0310 0.3348 0.0236 -0.0763 0.0175 -0.0808 38 FE2 2px 0.0102 0.0458 0.0472 0.0690 -0.0317 -0.3141 -0.0563 0.1216 -0.0174 0.1017 39 FE2 2px 0.0299 -0.1640 -0.0846 -0.1813 0.1111 0.2654 0.7162 -1.0582 0.0054 -0.1000 40 FE2 2px -0.1407 -0.0898 0.0368 0.1125 0.1265 0.1823 -0.0853 0.0692 0.0109 -0.0341 41 FE2 2pz -0.0007 0.0000 0.0005 -0.0007 0.0019 0.0018 0.0158 0.0116 -0.0234 -0.1153 42 FE2 2pz -0.0058 0.0003 0.0037 -0.0052 0.0150 0.0144 0.1235 0.0905 -0.1837 -0.9247 43 FE2 2pz 0.0912 -0.0179 -0.0214 0.0200 -0.0127 -0.0182 -0.0919 -0.0719 0.2668 1.1642 44 FE2 2pz -1.3805 0.2934 0.1806 -0.1873 0.1173 0.0895 0.0960 0.1317 -0.9917 -1.4794 45 FE2 2pz -1.0851 0.1799 0.0085 -0.0475 -0.1198 0.0198 -0.8222 -0.5704 0.0299 -0.8792 46 FE2 3d0 0.2173 -0.0428 -0.0302 0.0238 0.0151 0.0007 0.1519 0.0990 0.0587 0.0118 47 FE2 3d0 -0.6723 0.1369 0.1001 -0.0799 -0.0440 -0.0008 -0.4462 -0.2903 -0.1240 -0.0681 48 FE2 3d0 1.1277 -0.1833 0.0373 0.0167 0.1544 -0.0270 0.7144 0.5090 -0.8319 -0.0833 49 FE2 3d1+ 0.0199 0.0315 0.0376 0.0615 0.0144 -0.0462 -0.0103 0.0130 -0.0018 0.0024 50 FE2 3d1+ -0.0608 -0.1472 -0.1533 -0.2450 -0.0135 0.3603 0.1435 -0.2291 0.0136 -0.0071 51 FE2 3d1+ 0.0304 0.3530 0.0537 -0.1782 0.2138 -0.1171 0.3257 -0.6192 -0.0164 -0.0395 52 FE2 3d2+ 0.0241 -0.0365 -0.0338 -0.0178 -0.0631 -0.0160 -0.0126 0.0432 -0.0004 0.0072 53 FE2 3d2+ -0.0791 0.0682 0.0763 0.0088 0.2087 0.2034 0.1027 -0.2502 0.0052 -0.0199 54 FE2 3d2+ 0.0087 -0.5836 0.1234 0.4785 -0.3289 -0.4536 0.2191 -0.0115 0.0052 -0.0160 55 FE2 4f0 0.0064 -0.0012 -0.0007 0.0005 0.0018 0.0011 0.0136 0.0093 -0.0099 -0.0033 56 FE2 4f1+ -0.0006 0.0025 0.0024 0.0039 0.0021 -0.0140 -0.0018 0.0038 -0.0007 -0.0003 57 FE2 4f2+ 0.0007 0.0015 -0.0032 -0.0040 -0.0035 -0.0104 -0.0076 0.0126 -0.0004 0.0017 58 FE2 4f3+ 0.0035 -0.0007 -0.0022 0.0018 -0.0010 -0.0009 -0.0084 -0.0062 0.0078 0.0113 59 H1 1s 0.0283 -0.1755 0.0347 0.1261 -0.1576 -0.2755 -0.0173 0.0781 0.2920 -0.0448 60 H1 1s -0.0668 0.4216 0.3856 -0.0522 0.3254 -0.6850 -0.0213 0.0904 1.0245 -0.1187 61 H23 1s -0.3142 0.2402 -0.1097 -0.0793 0.1970 0.2519 -0.0166 -0.0975 0.5982 -0.0693 62 H23 1s 0.8237 -0.5085 0.1721 -0.3223 -0.6170 0.5585 0.1916 -0.0051 2.1110 -0.1748 63 O1 1s -0.0048 0.0076 -0.1011 -0.0873 0.0448 0.0774 -0.0362 -0.0230 -0.2952 0.2718 64 O1 1s 0.0368 -0.1232 0.0182 -0.0688 -0.0408 0.1987 -0.0271 -0.0577 -0.2105 0.5065 65 O1 2px 0.0030 0.1696 0.1020 0.0677 0.1110 -0.7161 -0.0365 0.1492 0.5056 -0.0693 66 O1 2px -0.0308 -0.1033 -0.4442 -0.3082 0.0461 1.6026 0.0590 -0.3511 -1.5802 0.1026 67 O1 2px 0.1896 -0.3231 -0.2287 -0.1604 -0.0944 0.1328 -0.0095 0.0128 -0.7855 0.0356 68 O1 2pz 0.2580 0.0643 -0.1230 0.0803 -0.2441 0.1201 -0.8533 0.3361 0.0122 -0.0348 69 O1 2pz -0.5951 -0.2597 0.3522 -0.1824 0.2904 -0.2453 1.5772 -0.7381 -0.0210 -0.0043 70 O1 2pz -0.3745 -0.0674 -0.2544 0.1478 -0.5320 0.0997 -1.4478 -0.4667 -0.0827 -0.4372 71 O1 3d0 -0.0125 0.0257 0.0125 -0.0026 0.0319 0.0597 -0.0081 -0.0225 -0.0063 0.3134 72 O1 3d1+ -0.0426 -0.0284 0.0326 -0.0075 -0.0242 -0.0217 0.1079 -0.0746 0.0013 0.1389 73 O1 3d2+ 0.0072 -0.0085 0.0111 0.0302 -0.0027 -0.0766 -0.0037 0.0187 0.0546 0.1520 74 O23 1s -0.0363 -0.0033 0.0635 0.1137 -0.0123 -0.0497 -0.0465 -0.0315 -0.5764 0.5426 75 O23 1s -0.0811 0.1537 0.0383 0.0271 0.0677 -0.1805 -0.0878 -0.0205 -0.3928 0.9623 76 O23 2px -0.0672 0.0868 -0.6873 -0.8313 -0.0546 -0.6344 -0.0372 0.0578 -0.5454 0.0522 77 O23 2px 0.0905 -0.0035 1.0219 1.1730 0.1667 1.0554 0.0620 -0.1065 1.6598 -0.0664 78 O23 2px 0.3735 -0.3299 -0.3503 -0.1930 -0.4829 -0.8695 0.0563 0.2707 0.7764 0.0244 79 O23 2py -0.1648 0.1673 0.3639 0.6599 0.2664 -0.4072 -0.1061 0.0982 -0.9218 0.0854 80 O23 2py 0.2154 -0.1113 -0.7380 -1.2802 -0.2781 1.0575 0.2043 -0.2598 2.8454 -0.1022 81 O23 2py 0.1884 -0.2344 -0.0516 -0.0682 0.0689 0.5583 0.0451 -0.0873 1.3838 -0.0104 82 O23 2pz 0.3858 -0.2233 -0.1439 0.1662 0.0777 -0.2461 -0.3943 -1.2408 0.0141 -0.0800 83 O23 2pz -0.8539 0.6070 0.2541 -0.3440 -0.0161 0.4633 0.5268 2.2844 -0.0129 0.0733 84 O23 2pz -0.9480 0.3320 0.1212 -0.1880 -0.2377 -0.1177 -2.3182 -2.3173 -0.1957 -0.7821 85 O23 3d2- -0.0314 0.0275 -0.0585 -0.0732 0.0068 0.0636 0.0069 -0.0248 0.0972 0.2162 86 O23 3d1- 0.0566 -0.0562 0.0076 0.0211 -0.0353 -0.0304 0.0171 -0.1426 -0.0104 -0.2135 87 O23 3d0 0.0143 -0.0221 0.0128 -0.0161 -0.0384 -0.0587 -0.0179 0.0032 -0.0209 0.5295 88 O23 3d1+ 0.0354 -0.0097 0.0020 -0.0023 -0.0355 -0.0154 -0.0116 -0.0469 -0.0066 -0.0802 89 O23 3d2+ 0.0214 0.0153 -0.0580 -0.0802 -0.0033 -0.0352 0.0041 -0.0047 -0.0537 -0.1340 90 N12 1s 0.0036 -0.0112 -0.0076 0.0179 0.0125 -0.0094 -0.0031 0.0083 -0.0119 0.0001 91 N12 2px 0.1436 0.9702 -0.2848 0.3411 -0.4579 0.0778 0.2110 -0.1925 0.0634 -0.0044 92 N12 2px -0.3498 -1.1337 0.2029 -0.4244 0.4396 -0.1595 -0.1680 -0.0187 -0.1887 -0.0267 93 N12 2py -0.1641 -0.6428 -0.4228 0.2216 -0.0845 -0.0640 0.0061 0.0814 0.1191 0.0009 94 N12 2py -0.0914 0.6547 0.5776 -0.0944 -0.0314 0.0105 -0.2860 0.0083 -0.3402 -0.0660 95 N12 2pz 0.0973 0.1151 0.8772 -0.6859 0.0688 0.0277 -0.1982 -0.0785 -0.0337 -0.0041 96 N12 2pz 0.1070 -0.3824 -1.2119 0.8192 -0.1151 -0.0711 -0.0443 0.1553 0.2960 -0.0696 97 N3 1s 0.0014 0.0078 -0.0128 -0.0050 -0.0026 0.0116 0.0049 -0.0065 -0.0047 0.0000 98 N3 2px -0.0811 -0.0323 0.1193 -0.0642 -0.7236 -0.0261 0.1326 -0.0620 -0.0970 0.0013 99 N3 2px 0.2322 -0.1447 -0.0069 0.1608 0.5365 -0.1087 -0.0754 0.2120 0.2114 0.0350 100 N3 2pz -0.0354 -0.0066 0.1170 -0.0151 -0.2349 -0.0430 0.0047 -0.0301 -0.0102 0.0020 101 N3 2pz 0.1030 0.1666 -0.2552 0.2263 0.3482 0.0451 0.0316 -0.1965 0.1410 -0.0535 102 N45 1s -0.0106 0.0026 0.0062 0.0111 -0.0003 -0.0122 0.0035 0.0002 -0.0110 0.0039 103 N45 2px -0.3450 -0.2998 -0.0792 0.0543 -0.0661 0.1244 -0.0906 0.0907 0.0648 0.0567 104 N45 2px 0.5426 0.5039 -0.0145 -0.1696 0.1403 -0.1313 0.0470 0.1050 -0.1701 0.1092 105 N45 2py -0.2637 0.1963 -0.0948 -0.0186 0.0115 -0.0262 -0.0127 -0.0472 0.0992 0.0978 106 N45 2py 0.5870 -0.4505 0.1415 0.2882 -0.0594 -0.1536 0.3026 0.0857 -0.2613 0.1554 107 N45 2pz -0.7212 0.0697 -0.1214 0.1294 -0.0233 -0.0076 -0.1279 -0.0563 0.0139 -0.0739 108 N45 2pz 1.1003 -0.2044 0.1472 -0.0286 -0.0248 0.0460 -0.0924 0.1177 -0.2340 0.0585 109 N6 1s -0.0108 -0.0008 -0.0072 -0.0084 0.0028 0.0121 -0.0027 0.0017 -0.0042 0.0016 110 N6 2px 0.1011 -0.0205 -0.0047 -0.0673 -0.0277 0.0334 -0.0197 0.0265 -0.0586 -0.0632 111 N6 2px -0.2252 0.0262 0.0815 0.1409 -0.0403 -0.1653 -0.0338 -0.0940 0.1479 -0.0828 112 N6 2pz -0.2499 0.0183 -0.0843 0.0185 0.0482 0.0167 -0.0402 -0.0352 0.0100 -0.0406 113 N6 2pz 0.5243 0.0061 0.0630 -0.1088 -0.0516 -0.1032 0.0809 -0.1791 -0.1310 0.0239 Orbital 81 82 83 Energy 2.2269 2.2431 2.2539 1 FE1 1s 0.0119 -0.0202 -0.1143 2 FE1 1s 0.0434 -0.0697 -0.4055 3 FE1 1s -0.0233 0.0222 0.1710 4 FE1 1s -0.0686 0.2620 1.0257 5 FE1 1s -0.0115 0.9802 3.9886 6 FE1 1s -0.0035 0.0982 0.3853 7 FE1 2px -0.0459 0.0098 -0.0030 8 FE1 2px -0.3644 0.0773 -0.0234 9 FE1 2px 0.4518 -0.0870 0.0265 10 FE1 2px -0.9919 -0.1624 -0.0037 11 FE1 2px -0.2889 -0.0420 -0.0045 12 FE1 2pz 0.0097 -0.0207 -0.0992 13 FE1 2pz 0.0768 -0.1643 -0.7872 14 FE1 2pz -0.0931 0.2069 0.9900 15 FE1 2pz 0.1170 -0.4619 -2.0186 16 FE1 2pz 0.0090 -0.2987 -1.1935 17 FE1 3d0 -0.0029 -0.0004 -0.0023 18 FE1 3d0 0.0076 0.0236 0.0906 19 FE1 3d0 -0.0483 0.0989 0.4437 20 FE1 3d1+ -0.0554 0.0361 -0.0113 21 FE1 3d1+ 0.2444 -0.0382 0.0220 22 FE1 3d1+ 0.2666 0.2389 -0.0459 23 FE1 3d2+ 0.0269 0.0055 -0.0051 24 FE1 3d2+ -0.1171 -0.0524 0.0210 25 FE1 3d2+ -0.1871 -0.1208 0.0239 26 FE1 4f0 0.0011 -0.0003 -0.0046 27 FE1 4f1+ 0.0102 0.0054 -0.0009 28 FE1 4f2+ -0.0107 -0.0096 0.0022 29 FE1 4f3+ 0.0016 -0.0029 -0.0150 30 FE2 1s 0.0060 0.0293 0.0837 31 FE2 1s 0.0250 0.1138 0.3214 32 FE2 1s -0.0252 -0.0807 -0.2153 33 FE2 1s 0.0528 -0.0805 -0.4414 34 FE2 1s -0.0127 -1.0378 -4.0432 35 FE2 1s 0.0130 -0.1030 -0.4301 36 FE2 2px 0.1171 0.0199 0.0057 37 FE2 2px 0.9431 0.1595 0.0457 38 FE2 2px -1.1874 -0.1913 -0.0585 39 FE2 2px 1.2784 0.0217 0.0830 40 FE2 2px 0.3876 -0.0059 0.0280 41 FE2 2pz -0.0043 -0.0162 -0.0497 42 FE2 2pz -0.0347 -0.1303 -0.4002 43 FE2 2pz 0.0400 0.1731 0.5393 44 FE2 2pz 0.0414 -0.4429 -1.6689 45 FE2 2pz 0.0223 -0.3260 -1.3148 46 FE2 3d0 -0.0010 0.0080 0.0308 47 FE2 3d0 0.0067 -0.0431 -0.1780 48 FE2 3d0 0.0723 -0.1047 -0.3846 49 FE2 3d1+ -0.0164 -0.0281 0.0077 50 FE2 3d1+ 0.0638 0.0306 -0.0103 51 FE2 3d1+ 0.3580 -0.1322 0.0405 52 FE2 3d2+ -0.0569 0.0043 -0.0062 53 FE2 3d2+ 0.1477 -0.0419 0.0211 54 FE2 3d2+ 0.5125 -0.0892 0.0766 55 FE2 4f0 -0.0001 0.0012 0.0067 56 FE2 4f1+ -0.0048 0.0058 -0.0017 57 FE2 4f2+ -0.0143 0.0097 -0.0031 58 FE2 4f3+ 0.0005 0.0014 0.0033 59 H1 1s 0.0787 0.0254 0.0278 60 H1 1s 0.2170 -0.2267 0.0379 61 H23 1s -0.0996 0.0033 0.0363 62 H23 1s -0.2378 0.1727 -0.1600 63 O1 1s -0.1757 0.7111 -0.3116 64 O1 1s -0.3838 1.0502 -0.5183 65 O1 2px 0.1137 0.0707 0.0024 66 O1 2px -0.3088 -0.0926 0.0226 67 O1 2px -0.2218 0.2105 0.0345 68 O1 2pz -0.0211 -0.0111 -0.0094 69 O1 2pz 0.3160 0.0122 -0.0743 70 O1 2pz 0.6507 -0.0580 -0.2404 71 O1 3d0 -0.0856 -0.4778 -0.1467 72 O1 3d1+ -0.2746 0.0791 0.2880 73 O1 3d2+ -0.0033 -0.3336 -0.0668 74 O23 1s 0.2638 -0.7184 -0.0214 75 O23 1s 0.5391 -1.0586 -0.0895 76 O23 2px 0.0625 0.0098 -0.0036 77 O23 2px -0.1593 0.0547 -0.0570 78 O23 2px -0.0850 -0.0790 -0.1058 79 O23 2py 0.1183 0.0696 -0.0091 80 O23 2py -0.3018 -0.1286 -0.0692 81 O23 2py -0.1967 0.1757 -0.2680 82 O23 2pz 0.0155 -0.0026 -0.0300 83 O23 2pz -0.2895 -0.0585 -0.1534 84 O23 2pz -0.7583 -0.1697 -0.6301 85 O23 3d2- 0.1932 -0.1827 -0.1501 86 O23 3d1- 0.1253 -0.1078 -0.5020 87 O23 3d0 0.2052 0.3389 -0.4995 88 O23 3d1+ -0.6709 -0.0820 -0.3368 89 O23 3d2+ 0.2011 -0.7946 0.3617 90 N12 1s 0.0013 0.0004 -0.0019 91 N12 2px 0.0352 0.0104 -0.0587 92 N12 2px 0.0039 -0.0324 -0.0473 93 N12 2py -0.0107 -0.0206 -0.0989 94 N12 2py -0.0072 -0.0311 -0.0625 95 N12 2pz 0.0028 0.0086 -0.0580 96 N12 2pz -0.0414 -0.0864 0.0142 97 N3 1s -0.0010 -0.0006 -0.0012 98 N3 2px -0.0060 0.0244 0.0610 99 N3 2px 0.0029 -0.0169 0.0418 100 N3 2pz 0.0046 -0.0255 -0.0230 101 N3 2pz 0.0300 0.0797 -0.0189 102 N45 1s -0.0001 0.0024 0.0032 103 N45 2px 0.0078 0.0297 0.0373 104 N45 2px -0.2312 -0.0065 0.0368 105 N45 2py 0.0380 0.0289 0.0687 106 N45 2py 0.1636 0.0173 0.1284 107 N45 2pz -0.0356 -0.0368 -0.0461 108 N45 2pz -0.0046 0.0472 -0.0583 109 N6 1s 0.0010 -0.0010 0.0020 110 N6 2px 0.0364 0.0041 -0.0401 111 N6 2px -0.0026 -0.0376 -0.0508 112 N6 2pz 0.0296 0.0161 -0.0249 113 N6 2pz 0.0395 -0.0675 -0.0141 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2133 -2.9647 -1.5281 -0.9030 -0.8307 -0.7785 -0.7729 -0.7337 -0.7138 -0.8835 1 FE1 2py -0.0001 0.1108 -0.0047 0.0062 -0.0016 -0.0091 0.0031 0.0055 -0.0006 0.0002 2 FE1 2py -0.0007 0.7329 -0.0326 0.0441 -0.0113 -0.0648 0.0223 0.0389 -0.0045 0.0013 3 FE1 2py -0.0001 0.3970 -0.0116 0.0192 -0.0107 -0.0335 0.0061 0.0480 -0.0068 -0.0011 4 FE1 2py -0.0040 0.0063 0.0165 -0.0103 0.0456 0.0584 -0.0711 -0.0002 0.0042 -0.0104 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0111 -0.0320 0.0998 0.0624 -0.2418 0.0318 0.0137 6 FE1 3d2- -0.0002 0.0006 -0.0090 0.0156 0.0078 -0.0008 0.0570 -0.0235 -0.0033 -0.8160 7 FE1 3d2- -0.0001 0.0007 -0.0064 0.0036 0.0056 0.0114 0.0447 -0.0343 -0.0005 -0.2505 8 FE1 3d2- 0.0036 -0.0006 -0.0055 0.0305 0.0700 -0.0174 -0.0237 -0.0809 0.0182 0.0012 9 FE1 3d1- 0.0000 0.0002 -0.0132 0.0431 -0.0042 -0.0161 0.0293 -0.0497 0.0076 0.3073 10 FE1 3d1- 0.0011 0.0011 -0.0107 0.0200 -0.0045 -0.0013 0.0236 -0.0670 0.0101 0.1055 11 FE1 3d1- -0.0008 0.0001 0.0040 -0.0080 -0.0465 0.0624 0.1066 -0.2142 0.0229 0.0302 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0001 0.0017 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0010 -0.0004 0.0002 -0.0019 -0.0010 0.0005 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0017 0.0001 -0.0001 0.0002 -0.0001 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0045 0.0065 -0.0093 0.0071 -0.0048 0.0010 0.0003 -0.0008 16 FE2 2py -0.7495 -0.0011 -0.0321 0.0466 -0.0670 0.0511 -0.0344 0.0069 0.0018 -0.0062 17 FE2 2py -0.3818 -0.0006 -0.0079 0.0112 -0.0466 0.0201 -0.0022 0.0097 -0.0008 -0.0012 18 FE2 2py 0.0035 0.0001 0.0312 -0.0633 0.0540 -0.0762 0.1076 -0.0672 -0.0082 0.0269 19 FE2 2py 0.0003 0.0000 -0.0012 0.0093 0.2538 -0.0954 -0.0877 0.0123 0.0078 -0.0103 20 FE2 3d2- -0.0011 0.0002 -0.0131 0.0358 0.0678 0.0751 -0.0276 0.0323 -0.0116 0.0343 21 FE2 3d2- 0.0001 -0.0001 -0.0103 0.0199 0.0629 0.0398 -0.0207 0.0241 -0.0070 0.0054 22 FE2 3d2- -0.0045 -0.0008 -0.0014 0.0175 0.0758 0.0468 0.0092 -0.0906 0.0052 0.0045 23 FE2 3d1- 0.0027 0.0001 0.0205 -0.0896 -0.0711 -0.0203 0.0799 0.0031 -0.0095 -0.0692 24 FE2 3d1- 0.0017 0.0005 0.0160 -0.0509 -0.0797 0.0023 0.0575 0.0028 -0.0067 -0.0101 25 FE2 3d1- 0.0003 -0.0004 0.0064 -0.0435 -0.1777 0.0604 0.1331 -0.0692 -0.0150 0.0297 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0003 0.0003 0.0018 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0010 0.0012 -0.0009 0.0025 0.0006 0.0010 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0003 -0.0005 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1632 -0.3178 0.0175 -0.0308 -0.0642 -0.0355 0.0141 0.0056 30 H23 1s -0.0033 0.0008 -0.0179 -0.1339 -0.1348 -0.0299 -0.0249 0.1197 -0.0195 -0.0013 31 O1 2py -0.0006 0.0006 0.0039 -0.0781 0.1552 0.2907 0.3460 0.2321 0.2532 0.0487 32 O1 2py -0.0010 0.0012 0.0010 -0.0595 0.1174 0.2397 0.2842 0.2075 0.2135 0.0492 33 O1 2py -0.0005 -0.0003 0.0008 -0.0156 -0.1066 0.0378 0.0689 0.1806 0.0441 0.0061 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0013 0.0019 0.0018 0.0033 0.0015 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0010 -0.0014 -0.0018 -0.0013 -0.0014 36 O23 1s -0.0039 0.0060 0.6236 -0.0964 -0.0270 -0.0114 -0.0519 0.0107 0.0082 -0.0096 37 O23 1s 0.0091 -0.0072 -0.7398 0.1528 -0.0543 0.0299 0.1341 0.1153 -0.0468 0.0273 38 O23 2px 0.0030 -0.0032 0.0226 0.4022 -0.1202 -0.1492 -0.1111 -0.0010 0.6697 -0.0436 39 O23 2px 0.0011 -0.0026 0.0044 0.3308 -0.1155 -0.1239 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4 FE1 2py 0.0036 -0.0307 0.0415 -0.2837 0.0753 0.5110 0.1979 -0.2221 -0.1337 0.1495 5 FE1 2py -0.0057 0.0577 -0.0057 0.2071 -2.3024 -0.2208 -1.1940 -0.2518 -0.2088 0.3728 6 FE1 3d2- 0.0046 -0.3294 -0.0683 0.0139 0.0018 0.0150 0.0184 0.0046 -0.0016 -0.0492 7 FE1 3d2- 0.0020 -0.0916 -0.0267 0.0141 -0.0116 -0.0231 -0.0146 -0.0112 -0.0068 -0.0303 8 FE1 3d2- -0.0010 0.0491 0.0385 -0.0709 0.2765 0.4577 0.3719 0.4360 0.1857 -0.0320 9 FE1 3d1- -0.0240 -0.8277 0.0316 0.0057 0.0221 0.0213 0.0285 0.0034 0.0033 0.0466 10 FE1 3d1- -0.0110 -0.2590 0.0092 0.0176 -0.0015 -0.0104 0.0014 0.0030 0.0038 0.0330 11 FE1 3d1- -0.0001 0.1043 -0.0483 0.0594 0.3109 -0.2375 0.0293 -0.1015 -0.0411 -0.0915 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0006 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0005 -0.0001 0.0017 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0002 -0.0004 15 FE2 2py -0.0004 0.0001 0.0021 -0.0035 -0.0004 -0.0018 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2py 0.0046 0.0005 -0.0054 -0.0062 -0.0041 0.0167 -0.0060 0.0012 0.0010 -0.0063 16 FE2 2py 0.0340 0.0038 -0.0396 -0.0458 -0.0303 0.1235 -0.0446 0.0086 0.0072 -0.0468 17 FE2 2py 0.0284 -0.0007 -0.0114 -0.0299 -0.0271 0.0769 -0.0353 0.0167 0.0243 -0.0284 18 FE2 2py -0.7027 -0.0276 0.1131 0.8593 0.2379 -1.5646 0.5524 -0.3922 -0.5341 0.4922 19 FE2 2py -0.1355 0.0270 -1.4398 0.1326 -0.3784 0.4234 0.4002 0.6184 -0.0409 0.1751 20 FE2 3d2- -0.0160 -0.0048 -0.0200 0.0036 -0.0336 0.0375 0.0334 -0.0734 0.0362 0.0029 21 FE2 3d2- -0.0320 -0.0088 -0.0223 0.0250 -0.0417 0.0078 0.0600 -0.0448 0.0501 0.0370 22 FE2 3d2- 0.6848 0.1647 0.6730 -0.4410 1.0534 -0.7626 -1.2568 1.8536 -0.7611 -0.8997 23 FE2 3d1- -0.0147 -0.0012 0.0126 0.0117 0.0052 -0.0281 0.0276 -0.0741 -0.0053 0.0143 24 FE2 3d1- -0.0066 -0.0053 -0.0286 -0.0009 -0.0451 0.0627 0.0000 -0.0650 0.0248 -0.0120 25 FE2 3d1- 0.2974 0.1070 0.2480 -0.3593 0.7943 -0.3838 -0.5752 1.3819 -0.8432 -0.7456 26 FE2 4f3- 0.0004 0.0007 0.0011 -0.0004 0.0012 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0.0960 0.0423 0.0672 0.1108 0.0325 0.0253 -0.0015 -0.2566 0.0513 39 O23 2px -0.1441 0.2375 0.1463 0.1829 0.3688 0.1015 0.0436 -0.0468 -0.8040 0.1374 40 O23 2px 0.7017 -0.9617 -0.4425 -1.5237 -0.8417 -1.4526 -0.2111 0.1400 -2.0810 0.3561 41 O23 2py 0.0521 -0.0319 -0.0990 -0.0760 0.0311 -0.0667 0.0391 -0.1749 -0.2808 -0.0850 42 O23 2py 0.0919 -0.0780 -0.1723 -0.2258 0.1003 -0.1937 0.1733 -0.4770 -0.9142 -0.2276 43 O23 2py -1.6937 0.2109 1.6907 1.1396 0.1185 1.4038 -0.4080 -1.7262 -2.6180 -0.9886 44 O23 2pz -0.1097 -0.0133 -0.1336 0.0406 -0.0804 0.0815 0.0078 0.1553 -0.0599 -0.1360 45 O23 2pz -0.1510 -0.0155 -0.3172 0.1471 -0.2495 0.1672 0.0293 0.3566 -0.1502 -0.3236 46 O23 2pz 2.0502 0.0663 3.2797 -3.1282 2.7745 0.1836 -0.7684 0.6061 0.5276 -2.1715 47 O23 3d2- -0.0045 0.0023 0.0023 0.0021 0.0033 0.0074 -0.0025 -0.0116 -0.0189 -0.0060 48 O23 3d1- -0.0054 0.0033 -0.0050 0.0093 -0.0064 -0.0077 -0.0041 0.0028 -0.0017 0.0001 49 O23 3d0 0.0067 0.0020 0.0001 0.0002 -0.0006 0.0032 -0.0134 0.0143 -0.0003 0.0169 50 O23 3d1+ 0.0005 -0.0062 -0.0006 0.0094 -0.0004 -0.0106 -0.0099 0.0031 -0.0010 -0.0075 51 O23 3d2+ 0.0009 0.0056 0.0007 0.0078 0.0011 0.0117 -0.0062 -0.0068 0.0192 -0.0065 52 N12 1s 0.0210 0.0075 -0.0029 0.0022 0.0085 -0.0276 -0.0838 -0.0424 0.0100 0.0142 53 N12 2px 0.0212 -0.2104 -0.0915 0.1550 0.1523 0.0034 0.0236 0.0033 -0.0086 -0.0943 54 N12 2px 0.0211 -0.6818 -0.0346 0.5556 0.6918 -0.0098 0.4523 0.3381 0.1006 -1.4250 55 N12 2py -0.2531 0.1126 -0.0706 -0.2243 0.0447 -0.0258 -0.0390 0.0167 0.0035 0.0037 56 N12 2py -0.7762 0.3365 -0.1015 -0.9696 0.2054 -0.0152 0.4557 0.4350 -0.0316 -0.1262 57 N12 2pz 0.0967 -0.0387 0.1509 0.1220 -0.1569 0.0901 0.0170 -0.0140 -0.1053 0.0567 58 N12 2pz 0.2594 -0.1186 0.2677 0.5596 -0.8048 0.5637 0.8524 0.1650 -0.6784 0.8364 59 N3 2py -0.0769 -0.1751 -0.0148 -0.0252 0.1402 0.0948 -0.0419 -0.0042 0.0214 0.0832 60 N3 2py -0.2018 -0.5188 -0.2046 -0.0756 0.5045 0.4734 -0.1657 -0.1137 -0.0499 1.1758 61 N45 1s 0.0161 0.0043 -0.0487 -0.0258 -0.0169 0.0754 -0.0033 0.0242 -0.0152 -0.0131 62 N45 2px 0.0117 0.0764 0.0254 0.0362 0.1033 0.0319 0.0819 -0.0929 0.0225 0.0236 63 N45 2px -0.2118 0.2627 0.0003 0.4176 0.1932 -0.0186 0.8113 -1.0950 0.4117 0.5241 64 N45 2py 0.0415 -0.0246 -0.0726 -0.0015 -0.0423 -0.0668 -0.0171 0.0130 -0.0050 0.0173 65 N45 2py -0.0164 -0.1219 -0.1898 0.2330 -0.1298 -0.7627 0.0515 -0.0152 0.0389 0.2519 66 N45 2pz 0.0930 0.0313 -0.1937 0.0065 -0.0088 -0.0037 0.0382 0.0192 0.0800 0.0231 67 N45 2pz 0.3310 0.0961 -1.2425 0.0145 -0.5457 0.7315 0.3269 -0.3382 0.4470 0.2758 68 N6 2py 0.0133 0.0570 -0.0308 0.0724 0.0269 0.0160 -0.0697 0.0767 -0.0012 -0.0156 69 N6 2py 0.1554 0.2657 0.0045 0.2161 0.3289 -0.0445 -0.6406 0.8995 -0.2748 -0.3373 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2749 0.3570 0.7196 0.7913 0.8689 1.0016 1.1167 1.2012 1.2125 1.2285 1 FE1 2py -0.0014 -0.0183 0.0049 0.0170 0.0093 -0.0016 0.0020 0.0061 0.0023 -0.0019 2 FE1 2py -0.0102 -0.1338 0.0366 0.1273 0.0695 -0.0119 0.0153 0.0466 0.0175 -0.0145 3 FE1 2py 0.0047 -0.1420 -0.0165 -0.0727 -0.0230 0.0088 -0.0070 -0.0262 -0.0194 0.0127 4 FE1 2py -0.9264 2.3164 0.3356 0.2493 -0.1583 -0.1752 0.1913 -0.3021 0.2927 -0.0752 5 FE1 2py 0.3023 1.1886 -0.3750 -0.5497 -0.2970 0.2224 -0.0597 0.2811 -0.3303 0.0995 6 FE1 3d2- 0.0407 0.0120 -0.0500 -0.0096 -0.0827 0.4575 0.2053 -0.0734 0.1036 -0.0362 7 FE1 3d2- 0.0371 0.0199 0.1146 0.1751 0.2364 -0.9748 -0.4640 0.1349 -0.2053 0.0719 8 FE1 3d2- -0.9727 -0.8590 0.2280 -0.2029 -0.4233 1.2323 0.5254 0.0332 -0.2459 0.1323 9 FE1 3d1- 0.0337 0.0069 -0.0340 -0.1925 0.0564 -0.2809 -0.0368 -0.1456 0.1968 -0.0766 10 FE1 3d1- 0.0195 0.0484 0.1161 0.5800 -0.0138 0.5514 0.0501 0.2861 -0.4379 0.1731 11 FE1 3d1- 0.1726 -2.2346 -0.4349 -0.7817 -0.1656 -0.7210 -0.2110 0.1022 0.2073 -0.1426 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0001 -0.0005 13 FE1 4f2- -0.0018 -0.0040 -0.0008 -0.0008 -0.0015 0.0015 -0.0010 -0.0005 -0.0019 0.0010 14 FE1 4f1- 0.0000 -0.0029 0.0007 -0.0025 0.0014 -0.0003 0.0016 0.0011 -0.0017 0.0005 15 FE2 2py -0.0140 0.0130 -0.0188 0.0047 0.0061 -0.0058 0.0026 0.0064 0.0009 -0.0012 16 FE2 2py -0.1038 0.0971 -0.1422 0.0357 0.0462 -0.0440 0.0199 0.0492 0.0074 -0.0093 17 FE2 2py -0.0659 0.0716 0.0922 -0.0244 -0.0325 0.0211 -0.0359 -0.0471 0.0065 0.0053 18 FE2 2py 0.7166 -2.0933 -0.4042 -0.1815 0.0777 0.1479 0.4652 -0.0399 0.1090 -0.0425 19 FE2 2py 1.0446 -0.7786 0.6622 0.1013 -0.3411 0.1310 -0.2720 -0.1093 -0.3257 0.1027 20 FE2 3d2- 0.0408 0.0189 0.0281 0.1261 -0.4188 -0.2014 0.2492 0.1099 -0.0117 -0.0163 21 FE2 3d2- 0.0162 -0.0158 -0.2083 -0.2318 1.0226 0.4546 -0.5945 -0.2722 0.0513 0.0359 22 FE2 3d2- -1.1643 0.0025 0.1366 0.0238 -1.4803 -0.3547 0.1989 0.6532 0.3377 -0.2563 23 FE2 3d1- -0.0317 -0.0192 -0.1884 0.1234 -0.2585 0.0489 -0.3845 -0.1032 0.1668 -0.0522 24 FE2 3d1- -0.0404 0.0564 0.6211 -0.3326 0.5243 -0.0802 0.9243 0.2417 -0.4275 0.1347 25 FE2 3d1- 1.3344 -1.8548 -0.9580 0.2105 -0.6785 -0.2301 -0.2375 0.3239 0.5158 -0.2856 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0009 0.0017 0.0036 27 FE2 4f2- 0.0033 -0.0016 -0.0016 -0.0005 0.0018 -0.0009 0.0025 0.0024 0.0019 -0.0013 28 FE2 4f1- -0.0020 0.0023 0.0020 -0.0015 -0.0001 -0.0017 -0.0026 -0.0009 0.0015 -0.0009 29 H23 1s -0.0207 -0.0011 -0.1356 0.2570 0.0791 0.0645 -0.6173 0.8666 -0.9747 0.2320 30 H23 1s -1.0644 -0.3530 0.1397 -0.3234 0.3300 -0.4432 1.6368 -1.8111 2.2287 -0.5999 31 O1 2py -0.0237 -0.0053 -0.0794 0.1747 -0.0940 0.1030 0.0332 -0.0101 -0.0411 -0.0171 32 O1 2py 0.0010 -0.0133 0.0818 -0.1849 0.0660 -0.0927 -0.0698 -0.0311 0.0176 0.0583 33 O1 2py 0.0777 0.0086 -0.2122 0.2118 0.9349 -0.4570 -0.0996 -0.2558 0.1725 -0.2234 34 O1 3d2- -0.0113 -0.0070 -0.0124 0.0306 -0.0490 0.0423 0.0025 0.0056 0.0072 -0.0068 35 O1 3d1- -0.0033 0.0089 -0.0214 -0.0069 -0.0286 -0.0489 -0.0146 0.0004 -0.0023 -0.0172 36 O23 1s -0.1102 -0.0574 -0.0165 0.0254 0.0058 0.0291 -0.2356 0.0555 -0.1121 0.0388 37 O23 1s 1.7503 0.7989 -0.2643 0.3441 0.1752 -0.0276 -0.1157 0.1872 -0.2840 0.0584 38 O23 2px -0.0071 -0.0042 0.1095 -0.2032 0.1108 -0.1333 -0.0082 0.0722 -0.1777 -0.0296 39 O23 2px -0.0191 0.0622 -0.0221 0.0615 -0.0763 0.0394 0.3722 -0.0018 0.2824 0.0055 40 O23 2px -1.6969 -0.7084 0.2123 -0.1799 -0.7762 0.2441 0.8524 -0.3937 0.5563 -0.4646 41 O23 2py -0.0682 -0.0405 0.0359 -0.0173 0.0003 -0.0319 0.0554 0.1355 -0.2559 0.1037 42 O23 2py -0.0288 0.0579 0.1150 -0.2398 -0.0057 -0.1038 0.5034 -0.1164 0.3278 -0.1852 43 O23 2py -2.7864 -0.9862 -0.0332 0.0830 0.5596 -0.5091 1.2736 -1.0412 1.7086 -0.3361 44 O23 2pz -0.1111 0.2503 -0.0871 -0.0602 0.0363 0.1560 -0.1389 -0.1462 0.0818 -0.0277 45 O23 2pz -0.3228 0.8267 -0.0709 -0.0319 -0.0531 0.0064 -0.2553 -0.1395 0.3287 -0.0964 46 O23 2pz -0.4951 1.0689 -0.7820 -0.3243 -0.6973 -0.9802 -0.1284 0.4134 0.1625 -0.2104 47 O23 3d2- 0.0055 0.0043 -0.0335 0.0655 -0.0218 0.0441 -0.1034 0.1234 -0.1100 0.0284 48 O23 3d1- 0.0032 -0.0068 0.0247 0.0148 -0.0146 -0.0537 0.0706 0.0713 -0.0675 0.0366 49 O23 3d0 -0.0129 -0.0066 0.0068 -0.0192 0.0489 -0.0379 -0.0054 -0.0662 0.0819 -0.0203 50 O23 3d1+ 0.0052 -0.0138 0.0384 0.0163 0.0236 0.0238 0.0574 0.0320 -0.0555 -0.0102 51 O23 3d2+ -0.0159 -0.0089 0.0055 -0.0033 -0.0418 0.0218 0.0622 -0.0627 0.0749 -0.0117 52 N12 1s 0.0392 0.0851 0.0407 0.1398 0.0597 -0.0186 -0.0006 -0.0190 0.0267 -0.0090 53 N12 2px 0.0481 0.0307 -0.1399 -0.4586 -0.1853 -0.0784 -0.1022 0.2789 0.0483 0.2061 54 N12 2px 0.1157 0.0129 0.1220 0.4888 0.2193 -0.3881 -0.0747 -0.2033 0.1372 -0.1729 55 N12 2py 0.0183 0.0667 -0.1689 -0.5544 -0.2802 0.0462 -0.0433 0.1424 -0.2957 -0.0379 56 N12 2py -0.4734 -0.1238 0.4308 1.1671 0.3384 -0.2336 -0.0152 -0.0942 0.2134 0.0023 57 N12 2pz 0.0912 0.1003 -0.2064 -0.5087 -0.1865 0.1952 0.0071 0.0009 -0.2346 0.1055 58 N12 2pz -0.3264 0.5800 0.4128 0.9900 0.3592 0.0288 0.0629 -0.1293 0.1707 -0.0401 59 N3 2py -0.0315 0.0147 0.0371 0.1178 0.0225 0.0832 0.0589 -0.1040 -0.0518 0.1739 60 N3 2py -0.3385 -0.0500 0.1129 0.1645 -0.0181 0.2236 0.0624 0.0930 -0.0815 -0.0405 61 N45 1s 0.0837 -0.0496 -0.1430 0.0302 0.0445 -0.0195 0.0284 0.0119 0.0148 -0.0049 62 N45 2px 0.0594 0.0234 0.4825 -0.1209 -0.0523 0.1773 -0.2594 0.3621 0.0624 -1.1271 63 N45 2px 0.0028 0.1644 -0.5094 0.0370 0.5351 0.0544 0.1150 -0.4731 -0.0371 0.9024 64 N45 2py 0.0628 -0.0430 0.5683 -0.1238 -0.1956 0.2117 -0.3300 0.0591 0.0724 0.4358 65 N45 2py -0.4765 -0.1345 -1.2407 0.1803 0.3876 -0.0073 0.0721 -0.0770 0.1979 -0.3947 66 N45 2pz -0.1471 0.0254 -0.5448 0.0446 0.2220 -0.0121 0.3197 0.6448 0.1520 -0.2917 67 N45 2pz -0.0925 0.5903 1.1140 -0.1625 -0.1032 0.1116 -0.1383 -0.5347 -0.4209 0.3531 68 N6 2py -0.0150 -0.0321 -0.1344 0.0421 -0.0538 -0.0533 0.0554 -0.5434 -0.6182 -0.3143 69 N6 2py -0.2306 -0.1852 -0.1721 0.0553 -0.2665 -0.0478 -0.0630 0.5729 0.5907 0.1753 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2602 1.2654 1.2897 1.2993 1.3139 1.3197 1.3379 1.4285 1.4658 2.2208 1 FE1 2py 0.0008 -0.0005 -0.0066 -0.0033 -0.0003 0.0058 0.0050 0.0386 0.0089 -0.0443 2 FE1 2py 0.0062 -0.0036 -0.0505 -0.0253 -0.0025 0.0443 0.0383 0.2965 0.0678 -0.3515 3 FE1 2py 0.0010 0.0067 0.0497 0.0398 0.0031 -0.0613 -0.0158 -0.2621 -0.0116 0.4337 4 FE1 2py -0.0811 -0.0407 -0.1159 -0.1315 0.0185 0.3022 -0.1171 0.6948 -1.0761 -0.9293 5 FE1 2py 0.0634 0.0545 0.0825 -0.3020 -0.1598 -0.2261 -0.1877 0.0721 0.1579 -0.2729 6 FE1 3d2- -0.0695 0.0014 -0.2489 -0.1079 -0.0413 -0.0521 0.0754 0.0104 -0.0332 -0.0241 7 FE1 3d2- 0.1297 -0.0026 0.6058 0.3083 0.1137 0.0924 -0.1706 -0.2628 0.1584 0.1034 8 FE1 3d2- 0.2724 -0.0805 -1.0196 0.2067 0.2485 0.3815 0.3970 0.3134 0.3998 0.1695 9 FE1 3d1- -0.2039 -0.0251 -0.1920 -0.2712 -0.0998 0.1014 0.0996 0.0372 0.0392 -0.0552 10 FE1 3d1- 0.4316 0.0681 0.4475 0.6765 0.2297 -0.3507 -0.2092 -0.4373 0.0025 0.2357 11 FE1 3d1- -0.3426 0.0239 0.4749 -0.5260 -0.3734 -0.1386 0.1569 -0.0858 0.6719 0.2370 12 FE1 4f3- -0.0003 0.0091 0.0005 -0.0009 0.0016 0.0011 0.0007 -0.0002 0.0004 -0.0002 13 FE1 4f2- 0.0007 -0.0008 0.0040 0.0007 0.0006 0.0046 -0.0014 -0.0127 0.0076 0.0087 14 FE1 4f1- 0.0008 0.0004 0.0003 0.0010 0.0001 -0.0040 -0.0028 -0.0122 -0.0046 0.0092 15 FE2 2py -0.0003 0.0000 -0.0080 -0.0004 0.0010 0.0055 0.0086 0.0430 0.0108 0.1131 16 FE2 2py -0.0024 0.0001 -0.0617 -0.0029 0.0078 0.0426 0.0668 0.3353 0.0846 0.9109 17 FE2 2py 0.0105 0.0034 0.0519 -0.0067 -0.0145 -0.0596 -0.0666 -0.3160 -0.1405 -1.1454 18 FE2 2py 0.0016 -0.0340 0.0907 0.1188 0.0764 0.1984 0.0900 0.2636 1.3011 1.2221 19 FE2 2py -0.3084 0.0164 -0.2548 0.0214 0.0062 -0.1364 0.1253 0.1735 -0.0784 0.3778 20 FE2 3d2- -0.0270 0.0072 -0.0195 -0.0433 -0.0367 -0.0455 0.0547 0.0084 0.0420 0.0587 21 FE2 3d2- 0.1002 -0.0162 0.0763 0.1112 0.0953 0.0971 -0.2038 -0.1768 -0.2664 -0.1535 22 FE2 3d2- -0.1226 -0.0527 0.1996 -0.5737 -0.3213 0.3449 0.3370 0.4416 -0.1648 -0.4922 23 FE2 3d1- -0.0246 0.0083 0.0450 0.0047 -0.0113 -0.0679 -0.0286 -0.0474 -0.0170 -0.0089 24 FE2 3d1- 0.0324 -0.0311 -0.1467 0.0163 0.0581 0.2625 0.1323 0.3611 0.2784 0.0424 25 FE2 3d1- -0.1840 -0.0203 0.4800 -0.1869 -0.1550 0.0982 0.0629 -0.1252 0.6657 0.3610 26 FE2 4f3- -0.0010 0.0086 0.0001 0.0003 -0.0004 0.0015 0.0000 -0.0002 0.0003 0.0011 27 FE2 4f2- 0.0008 0.0009 -0.0020 0.0006 -0.0008 -0.0058 0.0029 0.0093 0.0151 0.0135 28 FE2 4f1- -0.0033 0.0002 -0.0002 -0.0010 -0.0011 -0.0042 -0.0009 -0.0141 -0.0042 -0.0033 29 H23 1s -0.1519 0.0056 -0.6624 -0.6325 -0.2662 0.0708 0.4356 0.4099 0.1284 -0.1513 30 H23 1s 0.1030 -0.0911 1.2016 1.2588 0.6983 0.5029 -0.9479 1.2645 0.2172 -0.4079 31 O1 2py 0.0308 -0.6845 0.0624 -0.0903 0.1703 0.6548 -0.0191 -0.1450 -0.0005 -0.0038 32 O1 2py -0.0315 0.9471 -0.0424 0.1147 -0.2565 -1.0680 0.0297 0.1378 -0.0253 0.0041 33 O1 2py -0.0429 -0.5986 0.3112 0.3013 0.0657 0.1877 -0.4089 -0.5394 -0.1261 0.0306 34 O1 3d2- 0.0118 0.0215 0.0010 0.0279 -0.0103 -0.0722 -0.0046 -0.0044 -0.0100 -0.2763 35 O1 3d1- -0.0024 0.0018 0.0140 -0.0138 0.0061 0.0050 0.0002 0.0020 -0.0228 -0.4371 36 O23 1s 0.0394 0.0359 0.0687 0.0468 -0.0158 -0.1935 -0.0359 -0.1272 -0.0066 0.4536 37 O23 1s -0.2050 0.0155 -0.2352 -0.2580 -0.0995 -0.0813 -0.0125 -0.3548 -0.0619 0.8922 38 O23 2px -0.0709 -0.8827 -0.1128 -0.1894 -0.0789 -0.9209 0.0806 -0.4716 -0.1331 0.1011 39 O23 2px -0.0698 1.1115 -0.1564 0.0055 0.1133 1.6256 0.0248 1.2010 0.3337 -0.2779 40 O23 2px 0.1929 -0.9885 0.0193 0.2723 -0.1517 -0.0146 0.0712 0.6492 0.1454 -0.1793 41 O23 2py -0.1655 0.5142 -0.2064 -0.2772 -0.1666 0.3128 0.0351 -1.1676 -0.2348 0.1723 42 O23 2py -0.0373 -0.7326 -0.1854 -0.0320 0.1045 -0.0963 0.1766 2.4401 0.5371 -0.4665 43 O23 2py 0.0566 0.4201 0.7055 0.7468 0.6183 0.6880 -0.5491 -0.0380 -0.0438 -0.3445 44 O23 2pz -0.1722 -0.0028 -0.0662 0.1303 0.0410 -0.0488 0.2337 -0.3284 1.3585 0.0254 45 O23 2pz 0.0886 -0.0116 -0.1896 -0.5747 -0.1935 0.1138 -0.3928 0.6223 -2.6533 -0.4912 46 O23 2pz -0.6514 0.0208 0.9572 -0.0342 -0.2531 -0.0831 0.4857 -0.2706 0.7573 -1.1350 47 O23 3d2- 0.0046 -0.0059 -0.0651 -0.0426 -0.0087 -0.0104 0.0458 0.1091 0.0205 -0.0370 48 O23 3d1- 0.0408 0.0006 0.0699 0.0654 0.0110 -0.0017 -0.0120 -0.0338 0.1700 -0.5045 49 O23 3d0 0.0210 -0.0064 0.0855 0.0768 0.0404 0.0275 -0.0623 -0.0915 -0.0261 0.1540 50 O23 3d1+ 0.0344 0.0055 0.0298 0.0356 0.0349 -0.0121 0.0003 -0.0220 0.1216 0.0372 51 O23 3d2+ 0.0098 -0.0071 0.0437 0.0420 0.0210 -0.0855 -0.0261 -0.0663 -0.0236 -0.0714 52 N12 1s -0.0121 0.0020 -0.0081 0.0149 0.0030 -0.0184 0.0091 -0.0193 -0.0140 0.0020 53 N12 2px 0.1157 -0.1910 -0.5305 0.9049 -0.5038 0.2068 -0.1220 -0.0361 -0.0570 -0.0191 54 N12 2px -0.1269 0.2293 0.7374 -0.6444 0.3412 -0.3539 -0.0082 -0.0344 -0.1962 -0.0004 55 N12 2py 0.1743 0.0983 -0.0239 -0.3304 0.6183 -0.0430 -0.7562 0.0502 0.1605 0.0079 56 N12 2py -0.0541 -0.0881 0.2000 0.5901 -0.3812 -0.0676 0.6935 -0.2224 -0.2433 0.0041 57 N12 2pz 0.0680 0.0112 0.8413 -0.0988 -0.3075 0.0781 0.6942 0.0490 -0.0725 -0.0040 58 N12 2pz 0.0995 -0.0404 -0.7017 0.3954 0.4479 0.1330 -0.6346 -0.0373 -0.2722 -0.0485 59 N3 2py -0.0789 -0.0685 0.2261 -0.2418 -0.6791 0.0120 -0.5560 0.0698 0.1502 0.0189 60 N3 2py 0.1181 0.0547 -0.3692 0.3113 0.6052 0.1191 0.5691 -0.0949 0.0305 0.0019 61 N45 1s 0.0127 0.0028 0.0106 0.0038 -0.0008 -0.0161 -0.0093 -0.0201 0.0035 -0.0016 62 N45 2px 0.0889 0.0123 0.0968 -0.0031 -0.2609 0.1153 -0.0680 -0.0216 0.0275 0.0416 63 N45 2px 0.0263 0.0782 -0.1115 0.2117 0.3403 -0.2871 -0.0348 -0.1433 0.1166 0.1299 64 N45 2py -0.8916 -0.0406 0.1573 0.1579 0.2469 0.0460 -0.0685 0.0957 -0.0889 0.0477 65 N45 2py 0.9183 0.0092 -0.0618 -0.1389 -0.2406 -0.1249 -0.0353 -0.2736 0.0576 -0.0634 66 N45 2pz -0.7858 -0.0057 0.2888 0.1766 0.0706 -0.0524 -0.1588 -0.0209 -0.0364 -0.0492 67 N45 2pz 0.6024 0.0314 -0.5182 -0.1243 -0.0404 -0.1094 0.1753 0.1358 -0.2781 -0.0569 68 N6 2py -0.3101 0.0151 -0.0750 0.2476 -0.0147 0.0033 -0.0300 0.0663 -0.0601 -0.0044 69 N6 2py 0.2713 0.0024 0.1282 -0.4126 -0.0705 0.1251 0.0681 -0.0169 -0.0808 -0.1616 Orbital 51 52 Energy 2.2375 2.2511 1 FE1 2py -0.0079 -0.0043 2 FE1 2py -0.0628 -0.0335 3 FE1 2py 0.0804 0.0355 4 FE1 2py -0.2793 0.1686 5 FE1 2py -0.0782 0.0439 6 FE1 3d2- -0.0185 0.0116 7 FE1 3d2- 0.0760 -0.0633 8 FE1 3d2- 0.1233 -0.1197 9 FE1 3d1- 0.0156 -0.0321 10 FE1 3d1- 0.0077 0.0337 11 FE1 3d1- 0.1703 -0.2031 12 FE1 4f3- -0.0049 -0.0033 13 FE1 4f2- 0.0083 -0.0093 14 FE1 4f1- 0.0043 -0.0046 15 FE2 2py 0.0271 -0.0161 16 FE2 2py 0.2179 -0.1295 17 FE2 2py -0.2712 0.1565 18 FE2 2py 0.2272 -0.0348 19 FE2 2py 0.0625 0.0001 20 FE2 3d2- 0.0009 0.0064 21 FE2 3d2- 0.0128 -0.0422 22 FE2 3d2- -0.0134 -0.0841 23 FE2 3d1- -0.0227 0.0261 24 FE2 3d1- 0.0421 -0.0333 25 FE2 3d1- 0.0043 0.0954 26 FE2 4f3- -0.0043 -0.0031 27 FE2 4f2- -0.0037 0.0084 28 FE2 4f1- 0.0021 -0.0048 29 H23 1s -0.0155 0.0118 30 H23 1s 0.1731 -0.3246 31 O1 2py 0.0082 0.0132 32 O1 2py 0.0135 -0.0410 33 O1 2py -0.1502 0.0157 34 O1 3d2- 0.7608 -0.0960 35 O1 3d1- -0.0680 0.0482 36 O23 1s -0.6664 1.0754 37 O23 1s -0.9604 1.5942 38 O23 2px 0.0531 -0.0413 39 O23 2px -0.0677 0.0860 40 O23 2px -0.0498 -0.3172 41 O23 2py 0.0588 -0.0811 42 O23 2py -0.0908 0.0722 43 O23 2py 0.1866 -0.1361 44 O23 2pz 0.0141 -0.0121 45 O23 2pz -0.1279 0.0566 46 O23 2pz -0.2219 0.0445 47 O23 3d2- -0.1146 -0.8916 48 O23 3d1- -0.1161 -0.0175 49 O23 3d0 0.3694 -0.5904 50 O23 3d1+ 0.0404 0.0365 51 O23 3d2+ -0.7016 -0.7069 52 N12 1s 0.0011 -0.0012 53 N12 2px -0.0146 -0.0060 54 N12 2px 0.0095 0.0410 55 N12 2py 0.0183 -0.0146 56 N12 2py -0.0339 0.0188 57 N12 2pz 0.0155 -0.0272 58 N12 2pz -0.0782 0.1153 59 N3 2py 0.0024 -0.0129 60 N3 2py 0.0311 0.0076 61 N45 1s 0.0010 -0.0020 62 N45 2px -0.0001 -0.0168 63 N45 2px 0.0368 0.0409 64 N45 2py 0.0285 -0.0175 65 N45 2py -0.0470 0.0141 66 N45 2pz -0.0279 0.0324 67 N45 2pz 0.0367 -0.0792 68 N6 2py -0.0054 -0.0095 69 N6 2py 0.0012 0.0135 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.136362 0.018595 1858 u2du20 udud -0.552532 0.305291 1860 u2du20 uudd -0.194104 0.037676 1869 u2du20 0du2 0.054992 0.003024 2062 2uud20 udud 0.078554 0.006171 2113 u2ud20 udud -0.319276 0.101937 2115 u2ud20 uudd -0.112206 0.012590 2470 uud220 udud 0.443864 0.197015 2472 uud220 uudd 0.155941 0.024318 3114 u2dudu d2u0 -0.135489 0.018357 3116 u2dudu u2d0 0.078219 0.006118 3289 u2uddu d2u0 -0.078146 0.006107 3534 uud2du d2u0 0.108792 0.011836 3536 uud2du u2d0 -0.062806 0.003945 4480 2uuu20 ddud -0.055935 0.003129 4502 u2uu20 ddud 0.226904 0.051485 4505 u2uu20 dudd 0.080987 0.006559 4506 u2uu20 uddd 0.184887 0.034183 4546 uuu220 ddud 0.158485 0.025118 4549 uuu220 dudd 0.056569 0.003200 4550 uuu220 uddd 0.129136 0.016676 4686 u22u0d udud 0.052812 0.002789 5120 u2duud d2u0 0.078220 0.006118 5124 u2duuu d2d0 -0.063876 0.004080 5732 uud2ud d2u0 -0.062914 0.003958 5736 uud2uu d2d0 0.051361 0.002638 5936 u2uudd d2u0 0.063874 0.004080 5940 u2uudu d2d0 -0.052134 0.002718 7132 u2du02 udud 0.073576 0.005413 7744 uud202 udud -0.059142 0.003498 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16894.1021004.88 Integral section 0.00 0.00 Orbital transfm. 16.74 16.85 3-part. density 1136.65 1136.83 Integral section 0.80 1.86 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 503 496 Cond nr: .63E+09 .20E+09 CPU sec: 1359.5 1307.1 2666.6 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .29E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .16E+06 .11E+03 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .13E+10 .13E+09 CPU sec: 1370.4 1261.1 2631.5 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .33E+07 .52E+06 CPU sec: 2.9 2.3 5.2 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: 97. 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: 97. 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .97E+06 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 32. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.6 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.6 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2733.1 2570.7 5303.7 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007672-0.052109-0.014749-0.170075-0.149308-0.074582-0.246665-0.754725-1.469885 0.012276 2 -0.008051-0.052284-0.014937-0.170115-0.149565-0.074801-0.247178-0.755064-1.471995 0.003258 3 -0.008049-0.052271-0.014935-0.170134-0.149524-0.074798-0.247168-0.755008-1.471886 0.000704 4 -0.008059-0.052256-0.014929-0.170158-0.149504-0.074796-0.247149-0.754978-1.471830 0.000721 5 -0.008058-0.052261-0.014931-0.170151-0.149515-0.074797-0.247155-0.754994-1.471864 0.000048 6 -0.008058-0.052261-0.014931-0.170150-0.149515-0.074797-0.247155-0.754993-1.471860 0.000012 7 -0.008058-0.052261-0.014931-0.170150-0.149515-0.074797-0.247155-0.754994-1.471861 0.000003 8 -0.008058-0.052261-0.014931-0.170150-0.149515-0.074797-0.247155-0.754994-1.471861 0.000001 9 -0.008058-0.052261-0.014931-0.170150-0.149515-0.074797-0.247155-0.754994-1.471861 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00276364 -0.00529461 -0.00805825 VJTIP -0.00953060 -0.00407663 -0.01360723 VJTIM -0.00693471 -0.03171950 -0.03865420 ATVX -0.01039196 -0.00453898 -0.01493094 AIVX -0.10442467 -0.06572526 -0.17014993 VJAIP -0.04197036 -0.03786476 -0.07983512 VJAIM -0.03579216 -0.03388773 -0.06967989 BVATP -0.01468410 -0.00546791 -0.02015201 BVATM -0.01770738 -0.03693738 -0.05464476 BJATP -0.07896586 -0.03669349 -0.11565935 BJATM -0.08344524 -0.04805025 -0.13149549 BJAIP -0.30887887 -0.18045180 -0.48933067 BJAIM -0.12673406 -0.13892892 -0.26566298 Summed: -0.84222360 -0.62963722 -1.47186082 Reference energy: -303.5077439670 E2 (Non-variational): -1.4718608233 Shift correction: -0.0267575536 E2 (Variational): -1.4986183769 Total energy: -305.0063623439 Residual norm: 0.0000000916 Reference weight: 0.73157 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0897277090 One Inactive Excited: -0.4253630208 Two Inactive Excited: -0.9567700936 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.00348010 -0.00001667 0.00000038 0.00000000 VJTU 1 Mu1.0002 In1.007 0.04232161 -0.00003827 0.00000875 0.00000000 VJTU 1 Mu1.0003 In1.007 0.10183098 0.00002766 -0.00001499 0.00000000 VJTU 1 Mu1.0004 In1.007 0.14323335 0.00015720 -0.00012487 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.16787610 -0.00004291 0.00003850 0.00000000 VJTU 1 Mu1.0006 In1.007 0.21893287 -0.00001201 0.00001658 0.00000000 VJTU 1 Mu1.0007 In1.007 0.22299615 0.00001641 -0.00001306 0.00000000 VJTU 1 Mu1.0008 In1.007 0.24055079 -0.00000589 0.00000747 0.00000000 VJTU 1 Mu1.0009 In1.007 0.25905098 -0.00001794 0.00000967 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26735923 -0.00000112 0.00004644 0.00000000 VJTU 1 Mu1.0011 In1.007 0.27665052 -0.00012809 0.00010867 -0.00000001 VJTU 1 Mu1.0012 In1.007 0.28156214 0.00015854 -0.00018847 -0.00000003 VJTU 1 Mu1.0013 In1.007 0.28294751 0.00012428 -0.00012976 -0.00000002 VJTU 1 Mu1.0014 In1.007 0.28862895 -0.00002332 0.00003630 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.02013230 0.00000829 0.00000112 0.00000000 VJTU 1 Mu1.0002 In1.008 0.01870921 -0.00003673 0.00000399 0.00000000 VJTU 1 Mu1.0003 In1.008 0.07821858 0.00001094 -0.00000532 0.00000000 VJTU 1 Mu1.0004 In1.008 0.11962094 0.00012951 -0.00010159 -0.00000001 VJTU 1 Mu1.0005 In1.008 0.14426370 -0.00003668 0.00003609 0.00000000 VJTU 1 Mu1.0006 In1.008 0.19532047 -0.00001249 0.00001907 0.00000000 VJTU 1 Mu1.0007 In1.008 0.19938375 0.00003093 -0.00003429 0.00000000 VJTU 1 Mu1.0008 In1.008 0.21693838 0.00001669 -0.00000513 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23543857 -0.00000227 0.00000402 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24374683 -0.00009942 0.00007480 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.25303812 -0.00006492 0.00004293 0.00000000 VJTU 1 Mu1.0012 In1.008 0.25794973 0.00004297 -0.00002618 0.00000000 VJTU 1 Mu1.0013 In1.008 0.25933510 0.00007950 -0.00007553 -0.00000001 VJTU 1 Mu1.0014 In1.008 0.26501654 0.00000662 -0.00000160 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27639003 -0.00002519 0.00002610 0.00000000 VJTU 1 Mu1.0016 In1.008 0.29015108 0.00003035 -0.00003706 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29514372 0.00013059 -0.00025544 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.58202221 0.00006475 0.00007305 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.54318070 0.00022334 0.00025925 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.48367133 -0.00014818 -0.00020459 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.44226897 -0.00079241 -0.00101736 0.00000081 VJTU 1 Mu1.0005 In1.009 -0.41762621 0.00025341 0.00030697 0.00000008 VJTU 1 Mu1.0006 In1.009 -0.36656944 0.00001627 0.00006332 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.36250616 -0.00002374 -0.00019964 0.00000000 VJTU 1 Mu1.0008 In1.009 -0.34495153 -0.00004746 -0.00001436 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32645134 0.00001064 0.00000167 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31814308 0.00018470 0.00022471 0.00000004 VJTU 1 Mu1.0011 In1.009 -0.30885179 0.00046703 0.00056807 0.00000027 VJTU 1 Mu1.0012 In1.009 -0.30394018 -0.00026211 -0.00018236 0.00000005 VJTU 1 Mu1.0013 In1.009 -0.30255480 -0.00031316 -0.00015444 0.00000005 VJTU 1 Mu1.0014 In1.009 -0.29687337 -0.00002736 -0.00002670 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.28549988 -0.00005365 -0.00005237 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.27173883 0.00003419 0.00001609 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26674619 -0.00010544 -0.00013365 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.25835997 0.00009033 -0.00006145 -0.00000001 VJTU 1 Mu1.0019 In1.009 -0.25471867 -0.00009385 -0.00010589 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24504185 0.00006879 0.00007478 0.00000001 VJTU 1 Mu1.0021 In1.009 -0.24251945 -0.00001679 0.00002448 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23892083 -0.00001925 -0.00000010 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23708387 0.00026411 -0.00005708 -0.00000002 VJTU 1 Mu1.0024 In1.009 -0.23547540 -0.00001647 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VJTIP 2 Mu2.0005 In2.006 In1.010 -0.21459595 0.00068724 0.00075110 0.00000052 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.16608143 -0.00044044 -0.00035154 0.00000015 VJTIP 2 Mu2.0007 In2.006 In1.010 0.04834308 0.00033022 -0.00009030 -0.00000003 VJTIP 2 Mu2.0008 In2.006 In1.010 0.12572946 0.00009385 -0.00006262 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.010 0.19227039 0.00104767 -0.00090711 -0.00000095 VJTIP 2 Mu2.0010 In2.006 In1.010 0.22060680 0.00030711 -0.00024683 -0.00000008 VJTIP 2 Mu2.0011 In2.006 In1.010 0.29357105 -0.00008596 -0.00019438 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.43624913 0.00001802 -0.00005506 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.38739610 0.00024537 0.00033523 0.00000008 VJTIP 2 Mu2.0003 In2.006 In1.011 -0.34358939 0.00027062 0.00023439 0.00000006 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.29387342 -0.00070517 -0.00086522 0.00000061 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.22792267 0.00008127 0.00008837 0.00000001 VJTIP 2 Mu2.0006 In2.006 In1.011 -0.17940815 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In2.006 In1.012 0.04214730 -0.00033042 0.00008972 -0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.012 0.10868822 -0.00139507 0.00093132 -0.00000130 VJTIP 2 Mu2.0010 In2.006 In1.012 0.13702463 -0.00038673 0.00035554 -0.00000014 VJTIP 2 Mu2.0011 In2.006 In1.012 0.20998889 -0.00000665 -0.00005513 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 0.25740083 -0.00045043 0.00055178 -0.00000025 VJTIP 2 Mu2.0013 In2.006 In1.012 0.27514031 0.00262121 -0.00326715 -0.00000856 VJTIP 2 Mu2.0001 In2.006 In1.013 -0.51733354 -0.00029157 -0.00038975 0.00000011 VJTIP 2 Mu2.0002 In2.006 In1.013 -0.46848051 -0.00065839 -0.00095662 0.00000063 VJTIP 2 Mu2.0003 In2.006 In1.013 -0.42467380 -0.00008944 -0.00008915 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.37495782 0.00050042 0.00063264 0.00000032 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.30900708 -0.00087505 -0.00117771 0.00000103 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.26049256 0.00025127 0.00027257 0.00000007 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.04606804 0.00022179 0.00006827 0.00000002 VJTIP 2 Mu2.0008 In2.006 In1.013 0.03131834 -0.00013405 0.00003204 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.013 0.09785926 -0.00140833 0.00092292 -0.00000130 VJTIP 2 Mu2.0010 In2.006 In1.013 0.12619567 -0.00042967 0.00046019 -0.00000020 VJTIP 2 Mu2.0011 In2.006 In1.013 0.19915992 0.00010681 -0.00030089 -0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.013 0.24657187 0.00078032 -0.00092950 -0.00000073 VJTIP 2 Mu2.0013 In2.006 In1.013 0.26431135 -0.00408835 0.00524111 -0.00002143 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.55000026 -0.00032424 -0.00053544 0.00000017 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.50114724 -0.00012339 -0.00019510 0.00000002 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.45734052 0.00042678 0.00052291 0.00000022 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.40762455 -0.00082711 -0.00114704 0.00000095 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.34167380 -0.00048883 -0.00074425 0.00000036 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.29315928 -0.00082818 -0.00101660 0.00000084 VJTIP 2 Mu2.0007 In2.006 In1.014 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Mu2.0005 In2.006 In1.015 -0.35441798 0.00086130 0.00123608 0.00000106 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30590346 -0.00042738 -0.00043256 0.00000018 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.09147895 0.00053491 0.00026669 0.00000014 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.01409257 -0.00016649 -0.00001229 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 0.05244835 -0.00015390 0.00000844 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 0.08078477 -0.00005177 -0.00002749 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.015 0.15374902 0.00003224 -0.00008126 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.015 0.20116096 -0.00015617 0.00009569 -0.00000001 VJTIP 2 Mu2.0013 In2.006 In1.015 0.21890044 0.00093335 -0.00116288 -0.00000109 VJTIP 2 Mu2.0014 In2.006 In1.015 0.25879331 -0.00003104 0.00008538 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.015 0.27013156 0.00003392 -0.00001632 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.59433395 0.00026910 0.00033439 0.00000009 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.54548092 0.00038562 0.00040970 0.00000016 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.50167421 0.00034543 0.00042486 0.00000015 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.45195824 0.00000320 -0.00000058 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.38600749 0.00132995 0.00186122 0.00000248 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33749297 -0.00043938 -0.00041661 0.00000018 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.12306845 0.00009622 0.00004729 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.04568207 -0.00035105 -0.00008861 0.00000003 VJTIP 2 Mu2.0009 In2.006 In1.016 0.02085885 -0.00072719 0.00007634 -0.00000006 VJTIP 2 Mu2.0010 In2.006 In1.016 0.04919526 -0.00019097 0.00005585 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.016 0.12215951 -0.00000345 -0.00008680 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.16957145 -0.00051974 0.00042125 -0.00000022 VJTIP 2 Mu2.0013 In2.006 In1.016 0.18731094 0.00292638 -0.00315852 -0.00000924 VJTIP 2 Mu2.0014 In2.006 In1.016 0.22720380 -0.00027188 0.00013435 -0.00000004 VJTIP 2 Mu2.0015 In2.006 In1.016 0.23854205 -0.00020695 0.00021637 -0.00000004 VJTIP 2 Mu2.0016 In2.006 In1.016 0.28728973 -0.00004122 0.00002208 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60675883 -0.00017559 -0.00024940 0.00000004 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55790580 -0.00031468 -0.00029701 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.51409909 0.00063613 0.00078985 0.00000050 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.46438312 -0.00051997 -0.00072920 0.00000038 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.39843237 0.00038351 0.00048685 0.00000019 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.34991785 -0.00069325 -0.00090865 0.00000063 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.13549333 -0.00099261 -0.00071963 0.00000071 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.05810695 -0.00017360 -0.00006255 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.00843397 -0.00061761 0.00003155 -0.00000002 VJTIP 2 Mu2.0010 In2.006 In1.017 0.03677038 -0.00017134 0.00003313 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 0.10973463 -0.00001783 0.00015532 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.15714657 -0.00052988 0.00054930 -0.00000029 VJTIP 2 Mu2.0013 In2.006 In1.017 0.17488606 0.00310465 -0.00311329 -0.00000967 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21477892 -0.00024930 0.00051436 -0.00000013 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22611717 -0.00024952 0.00034644 -0.00000009 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27486485 -0.00001321 0.00001338 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23298105 0.00034167 -0.00043648 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28183408 0.00120832 -0.00167090 -0.00000202 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20936864 -0.00017424 0.00020368 -0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25822167 -0.00050353 0.00067279 -0.00000034 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35252127 -0.00015555 -0.00018973 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30366824 -0.00081014 -0.00095828 0.00000078 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.25986153 0.00001593 -0.00002527 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 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VJTIP 2 Mu2.0007 In2.007 In1.010 0.04271653 0.00000063 -0.00001467 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 0.12010291 0.00032369 -0.00020098 -0.00000007 VJTIP 2 Mu2.0009 In2.007 In1.010 0.18664383 0.00115969 -0.00094168 -0.00000109 VJTIP 2 Mu2.0010 In2.007 In1.010 0.21498024 0.00030209 -0.00021563 -0.00000007 VJTIP 2 Mu2.0011 In2.007 In1.010 0.28794450 0.00004177 -0.00037900 -0.00000002 VJTIP 2 Mu2.0001 In2.007 In1.011 -0.44187568 -0.00006947 -0.00009052 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.011 -0.39302266 -0.00011848 -0.00014206 0.00000002 VJTIP 2 Mu2.0003 In2.007 In1.011 -0.34921594 -0.00039075 -0.00049270 0.00000019 VJTIP 2 Mu2.0004 In2.007 In1.011 -0.29949997 0.00162223 0.00209399 0.00000340 VJTIP 2 Mu2.0005 In2.007 In1.011 -0.23354922 -0.00001292 -0.00000993 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.011 -0.18503470 0.00029463 0.00032908 0.00000010 VJTIP 2 Mu2.0007 In2.007 In1.011 0.02938982 0.00057289 -0.00009273 -0.00000005 VJTIP 2 Mu2.0008 In2.007 In1.011 0.10677620 -0.00005704 0.00004949 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.17331712 -0.00063799 0.00060346 -0.00000039 VJTIP 2 Mu2.0010 In2.007 In1.011 0.20165353 -0.00019004 0.00016080 -0.00000003 VJTIP 2 Mu2.0011 In2.007 In1.011 0.27461778 0.00003123 0.00009477 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.012 -0.51213113 -0.00020543 -0.00024962 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.012 -0.46327810 -0.00081425 -0.00112903 0.00000092 VJTIP 2 Mu2.0003 In2.007 In1.012 -0.41947139 -0.00030267 -0.00040190 0.00000012 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.36975542 0.00076217 0.00105247 0.00000080 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30380467 -0.00004583 -0.00000771 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25529015 0.00060876 0.00066545 0.00000041 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.04086563 0.00051831 0.00013397 0.00000007 VJTIP 2 Mu2.0008 In2.007 In1.012 0.03652075 -0.00018744 0.00005759 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.012 0.10306167 -0.00164341 0.00119781 -0.00000197 VJTIP 2 Mu2.0010 In2.007 In1.012 0.13139808 -0.00047421 0.00045914 -0.00000022 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20436233 0.00005278 -0.00016778 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25177428 0.00024647 -0.00033464 -0.00000008 VJTIP 2 Mu2.0013 In2.007 In1.012 0.26951376 -0.00119393 0.00135516 -0.00000162 VJTIP 2 Mu2.0001 In2.007 In1.013 -0.52296009 -0.00013471 -0.00024743 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.013 -0.47410706 -0.00034961 -0.00052523 0.00000018 VJTIP 2 Mu2.0003 In2.007 In1.013 -0.43030035 0.00036215 0.00040300 0.00000015 VJTIP 2 Mu2.0004 In2.007 In1.013 -0.38058438 -0.00099726 -0.00133386 0.00000133 VJTIP 2 Mu2.0005 In2.007 In1.013 -0.31463363 0.00011160 0.00019568 0.00000002 VJTIP 2 Mu2.0006 In2.007 In1.013 -0.26611911 -0.00078012 -0.00097706 0.00000076 VJTIP 2 Mu2.0007 In2.007 In1.013 -0.05169459 -0.00040661 -0.00013911 0.00000006 VJTIP 2 Mu2.0008 In2.007 In1.013 0.02569179 -0.00021705 0.00003846 -0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.013 0.09223271 -0.00087940 0.00052330 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0.00002781 0.00000348 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.05956598 0.00034562 -0.00020952 -0.00000007 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08790239 0.00008447 -0.00001035 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.16086665 0.00004952 -0.00030293 -0.00000002 VJTIP 2 Mu2.0012 In2.007 In1.014 0.20827859 0.00006575 -0.00054201 -0.00000004 VJTIP 2 Mu2.0013 In2.007 In1.014 0.22601807 -0.00042262 0.00025551 -0.00000011 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26591094 0.00000727 0.00041624 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27724919 0.00025886 -0.00026550 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56837100 -0.00030971 -0.00039548 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51951797 -0.00082848 -0.00107921 0.00000089 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47571126 -0.00049361 -0.00068783 0.00000034 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42599528 0.00137287 0.00184287 0.00000253 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.36004454 -0.00044273 -0.00067939 0.00000030 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31153002 0.00026003 0.00025783 0.00000007 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.09710550 -0.00044014 -0.00021609 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.01971912 -0.00000569 -0.00000530 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.04682180 -0.00054031 0.00021441 -0.00000012 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07515821 -0.00016934 0.00008661 -0.00000001 VJTIP 2 Mu2.0011 In2.007 In1.015 0.14812246 0.00003943 -0.00005985 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19553441 0.00013169 0.00016158 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.21327389 -0.00044345 0.00063224 -0.00000028 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25316676 0.00004318 -0.00004515 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26450500 0.00047035 -0.00049638 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.59996050 -0.00048191 -0.00065253 0.00000031 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.55110747 -0.00036734 -0.00051816 0.00000019 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50730076 0.00068944 0.00103650 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In1.010 -0.21093021 0.00001575 0.00004561 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 0.00349431 0.00014381 -0.00000294 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.08088069 0.00009987 -0.00004726 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 0.14742161 0.00065835 -0.00049834 -0.00000033 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17575803 0.00018637 -0.00018273 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.010 0.24872228 -0.00004624 -0.00020666 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29613422 -0.00010409 -0.00000965 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48109790 0.00002368 0.00004198 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43224487 0.00004875 0.00009134 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38843816 0.00016455 0.00024491 0.00000004 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33872219 0.00004424 -0.00003042 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27277144 0.00003636 0.00004206 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22425692 -0.00017859 -0.00020898 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.011 -0.00983240 -0.00014125 -0.00000846 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.06755398 -0.00008450 0.00003568 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.13409490 -0.00049284 0.00035078 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16243131 -0.00015183 0.00018418 -0.00000003 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23539556 0.00005943 0.00018722 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28280750 0.00012518 0.00001979 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.55135335 -0.00003944 -0.00003007 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50250032 -0.00034237 -0.00049615 0.00000017 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45869361 0.00027035 0.00041368 0.00000011 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40897763 -0.00024731 -0.00036209 0.00000009 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34302689 0.00019903 0.00029993 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29451237 -0.00004824 -0.00004419 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.08008785 0.00000083 -0.00000190 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.00270147 -0.00022638 -0.00000410 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.06383945 -0.00117998 0.00049423 -0.00000058 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09217586 -0.00033503 0.00021899 -0.00000007 VJTIP 2 Mu2.0011 In2.008 In1.012 0.16514011 0.00001716 -0.00002780 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21255206 -0.00007017 0.00009152 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.012 0.23029154 0.00063955 -0.00074907 -0.00000048 VJTIP 2 Mu2.0014 In2.008 In1.012 0.27018441 0.00008552 -0.00016126 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28152265 0.00009646 -0.00014474 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56218231 -0.00017630 -0.00030926 0.00000005 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51332928 -0.00045659 -0.00068070 0.00000031 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.46952257 0.00003005 0.00002135 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.41980660 0.00004208 0.00001465 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35385585 -0.00028910 -0.00045421 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30534133 -0.00010992 -0.00012290 0.00000001 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.09091681 0.00007103 0.00004085 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.01353043 -0.00011900 -0.00001108 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.05301049 -0.00080290 0.00028465 -0.00000023 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08134690 -0.00024613 0.00016149 -0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.013 0.15431115 0.00006739 -0.00016734 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.20172310 0.00021276 -0.00025116 -0.00000005 VJTIP 2 Mu2.0013 In2.008 In1.013 0.21946258 -0.00097208 0.00112594 -0.00000109 VJTIP 2 Mu2.0014 In2.008 In1.013 0.25935545 0.00028102 -0.00048750 -0.00000014 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27069369 0.00013726 -0.00020336 -0.00000003 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59484904 -0.00005554 -0.00017189 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54599601 -0.00018876 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In1.014 0.23802697 -0.00000998 -0.00000520 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28677465 -0.00037857 0.00054283 -0.00000021 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60759322 -0.00008018 -0.00006099 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.55874019 -0.00046459 -0.00060677 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51493348 0.00005257 0.00006763 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46521750 -0.00106478 -0.00150388 0.00000160 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.39926675 0.00018739 0.00027677 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.35075224 -0.00000766 0.00001100 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.13632772 0.00017245 0.00012159 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.05894134 -0.00011257 -0.00004069 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.00759958 -0.00038459 0.00001817 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.015 0.03593599 -0.00011006 0.00000482 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.10890025 -0.00002154 -0.00007308 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.15631219 -0.00003769 -0.00005222 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.17405167 0.00015944 -0.00020688 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21394454 0.00002345 -0.00005849 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22528279 -0.00003043 0.00002011 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27403046 -0.00072465 0.00079560 -0.00000058 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.63918272 -0.00016816 -0.00021438 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.59032969 -0.00018361 -0.00030575 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.54652298 0.00004039 0.00003929 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.49680701 0.00107579 0.00153829 0.00000165 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.43085626 0.00030035 0.00044452 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.38234174 0.00013472 0.00022060 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.16791722 0.00008745 0.00006202 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.09053084 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In2.008 In1.017 -0.44328114 0.00014433 0.00022662 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.39476662 0.00001618 0.00000164 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.18034210 -0.00022127 -0.00020032 0.00000004 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.10295572 -0.00006876 -0.00004384 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.03641480 -0.00041515 -0.00009792 0.00000004 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.00807839 -0.00011938 -0.00001023 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.06488586 0.00002811 0.00009994 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.11229780 -0.00010949 0.00017268 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.017 0.13003729 0.00073389 -0.00056198 -0.00000041 VJTIP 2 Mu2.0014 In2.008 In1.017 0.16993015 -0.00002728 0.00013881 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.017 0.18126840 -0.00000712 0.00003134 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.23001608 0.00035554 -0.00048029 -0.00000017 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17389287 0.00031185 -0.00032743 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0.05965605 0.00035580 -0.00014339 -0.00000005 VJTIP 2 Mu2.0008 In2.009 In1.009 0.13704243 0.00018561 -0.00015596 -0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.009 0.20358335 0.00125631 -0.00136958 -0.00000172 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23191976 0.00036169 -0.00043752 -0.00000016 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48763715 -0.00038099 -0.00046514 0.00000018 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.43878412 -0.00089580 -0.00114979 0.00000103 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39497741 -0.00020527 -0.00026002 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34526144 0.00041118 0.00049571 0.00000020 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27931069 -0.00089454 -0.00117165 0.00000105 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23079617 -0.00024593 -0.00029895 0.00000007 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.01637165 -0.00025752 -0.00002917 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.010 0.06101473 0.00001257 -0.00000623 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.12755565 -0.00014267 0.00008698 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15589206 -0.00007768 0.00005842 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.22885631 0.00006368 -0.00001259 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27626826 0.00006052 -0.00009662 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.010 0.29400774 -0.00024993 0.00037425 -0.00000009 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50096387 -0.00026724 -0.00038411 0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45211084 -0.00015977 -0.00025331 0.00000004 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40830413 0.00084661 0.00115025 0.00000097 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35858815 -0.00126975 -0.00164549 0.00000209 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29263740 0.00002211 0.00001126 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24412289 0.00005348 0.00006854 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.02969837 -0.00001333 -0.00000021 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.04768801 -0.00011301 0.00003454 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.011 0.11422893 -0.00052254 0.00037486 -0.00000020 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14256534 -0.00013444 0.00010845 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21552960 -0.00003546 0.00000171 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26294154 -0.00007358 0.00010041 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.011 0.28068102 0.00039287 -0.00053124 -0.00000021 VJTIP 2 Mu2.0001 In2.009 In1.012 -0.57121931 -0.00030046 -0.00041428 0.00000012 VJTIP 2 Mu2.0002 In2.009 In1.012 -0.52236628 -0.00062273 -0.00080872 0.00000050 VJTIP 2 Mu2.0003 In2.009 In1.012 -0.47855957 0.00058981 0.00082319 0.00000049 VJTIP 2 Mu2.0004 In2.009 In1.012 -0.42884360 -0.00002009 -0.00002660 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.012 -0.36289285 -0.00082281 -0.00116470 0.00000096 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.31437833 -0.00014034 -0.00018306 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.09995381 -0.00025744 -0.00016603 0.00000004 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.02256743 -0.00029977 -0.00004748 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.012 0.04397349 -0.00176673 0.00053309 -0.00000094 VJTIP 2 Mu2.0010 In2.009 In1.012 0.07230990 -0.00052248 0.00025122 -0.00000013 VJTIP 2 Mu2.0011 In2.009 In1.012 0.14527415 0.00005501 -0.00003503 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 0.19268609 0.00008837 -0.00009833 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.012 0.21042558 -0.00019647 0.00022528 -0.00000004 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25031844 0.00022859 -0.00029729 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26165669 0.00009919 -0.00013093 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58204827 0.00050285 0.00069578 0.00000035 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53319525 -0.00054539 -0.00069586 0.00000038 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48938853 -0.00019294 -0.00025384 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43967256 0.00082882 0.00113120 0.00000094 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37372181 0.00129613 0.00177366 0.00000230 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32520729 0.00046936 0.00066107 0.00000031 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.11078277 0.00046358 0.00032734 0.00000015 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.03339640 -0.00013167 -0.00002983 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.03314453 -0.00044804 0.00010260 -0.00000005 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06148094 -0.00011112 0.00004144 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13444519 0.00002853 0.00000459 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18185713 -0.00010907 0.00012238 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.013 0.19959662 0.00063112 -0.00074476 -0.00000047 VJTIP 2 Mu2.0014 In2.009 In1.013 0.23948948 -0.00006083 0.00006845 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.013 0.25082773 0.00014965 -0.00019145 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.013 0.29957541 -0.00022829 0.00029446 -0.00000007 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61471500 0.00119736 0.00164736 0.00000197 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56586197 -0.00050059 -0.00066328 0.00000033 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52205526 0.00157148 0.00223386 0.00000351 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47233929 -0.00023926 -0.00025298 0.00000006 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40638854 -0.00062615 -0.00092063 0.00000058 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35787402 0.00017577 0.00032346 0.00000006 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.14344950 -0.00016898 -0.00015350 0.00000003 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.06606312 0.00004307 0.00002416 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 0.00047780 0.00053177 -0.00000193 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.014 0.02881421 0.00020413 -0.00004907 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10177846 -0.00001805 0.00001243 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.14919041 -0.00012876 0.00012904 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.014 0.16692989 0.00063327 -0.00071561 -0.00000045 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20682276 -0.00029614 0.00035453 -0.00000010 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21816100 0.00018286 -0.00021547 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26690868 -0.00001630 0.00002722 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62745918 -0.00121440 -0.00168492 0.00000205 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57860615 -0.00034883 -0.00039262 0.00000014 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53479944 -0.00018661 -0.00027454 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48508347 -0.00075963 -0.00100233 0.00000076 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.41913272 -0.00024232 -0.00033253 0.00000008 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.37061820 -0.00017339 -0.00028668 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.15619368 -0.00009081 -0.00007651 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.07880730 -0.00009615 -0.00005172 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.01226638 -0.00078927 -0.00006694 0.00000005 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01607003 -0.00026946 0.00003114 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.015 0.08903428 0.00002996 -0.00000706 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.13644622 0.00011174 -0.00010371 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.15418571 -0.00050679 0.00052579 -0.00000027 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19407857 0.00020312 -0.00023782 -0.00000005 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20541682 -0.00011234 0.00011746 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25416450 0.00031934 -0.00037475 -0.00000012 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65904869 -0.00116404 -0.00158638 0.00000185 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.61019566 0.00006028 0.00014863 0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56638895 0.00007924 0.00006256 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51667297 -0.00067131 -0.00090038 0.00000060 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.45072222 -0.00106154 -0.00149918 0.00000159 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.40220771 -0.00042300 -0.00062418 0.00000026 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.18778319 -0.00040587 -0.00042076 0.00000017 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.11039681 -0.00017949 -0.00012890 0.00000002 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.04385589 -0.00125376 -0.00037786 0.00000047 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01551948 -0.00040796 -0.00004324 0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.016 0.05744478 0.00002083 -0.00000148 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.10485672 0.00014134 -0.00011272 -0.00000002 VJTIP 2 Mu2.0013 In2.009 In1.016 0.12259620 -0.00054922 0.00047998 -0.00000026 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16248907 0.00024031 -0.00026754 -0.00000006 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17382732 0.00005965 -0.00005731 0.00000000 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22257499 0.00011199 -0.00011450 -0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.67147357 0.00005860 0.00009990 0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.62262054 -0.00056323 -0.00075944 0.00000043 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.57881383 0.00146215 0.00208910 0.00000305 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.52909785 -0.00057256 -0.00070588 0.00000040 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.46314711 -0.00114277 -0.00159299 0.00000182 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41463259 -0.00017387 -0.00021291 0.00000004 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.20020807 -0.00040671 -0.00044284 0.00000018 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.12282169 -0.00014347 -0.00010434 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.05628077 -0.00074282 -0.00026920 0.00000020 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02794436 -0.00020946 -0.00003640 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.04501989 0.00001112 -0.00001183 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.09243184 0.00001089 -0.00001003 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.11017132 0.00007185 -0.00006256 0.00000000 VJTIP 2 Mu2.0014 In2.009 In1.017 0.15006419 -0.00004081 0.00004837 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16140243 0.00022518 -0.00021099 -0.00000005 VJTIP 2 Mu2.0016 In2.009 In1.017 0.21015011 0.00002321 -0.00001546 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 0.29764992 0.00040324 -0.00053423 -0.00000022 VJTIM 1 Mu1.0001 In1.009 In1.008 0.28957410 0.00008395 -0.00006207 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.007 0.23715880 0.00004160 -0.00007357 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.21354640 0.00001190 -0.00002827 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.34834351 -0.00025972 -0.00028146 0.00000007 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22553615 -0.00004152 -0.00002329 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17595990 0.00000643 0.00002830 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13368487 -0.00001538 -0.00000841 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08515646 -0.00012622 -0.00007296 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09373412 -0.00002673 0.00001002 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.14168186 0.00013159 -0.00010020 -0.00000001 VJTIM 1 Mu1.0008 In1.010 In1.009 0.14405980 -0.00053633 0.00040976 -0.00000022 VJTIM 1 Mu1.0009 In1.010 In1.009 0.14839382 -0.00043377 0.00035277 -0.00000015 VJTIM 1 Mu1.0001 In1.011 In1.007 0.22383209 -0.00004821 0.00005034 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.20021968 0.00012033 -0.00009610 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.36167023 -0.00021992 -0.00028204 0.00000006 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.23886287 -0.00000624 0.00001608 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.18928661 -0.00003404 -0.00000429 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.14701158 0.00009344 0.00005515 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.09848317 0.00021842 0.00015554 0.00000003 VJTIM 1 Mu1.0006 In1.011 In1.009 0.08040741 -0.00024157 0.00012547 -0.00000003 VJTIM 1 Mu1.0007 In1.011 In1.009 0.12835515 -0.00087888 0.00061929 -0.00000054 VJTIM 1 Mu1.0008 In1.011 In1.009 0.13073309 0.00022979 -0.00017068 -0.00000004 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13506710 0.00005325 -0.00003497 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.43769793 0.00031480 0.00033329 0.00000010 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31489057 -0.00000458 0.00002244 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26531431 -0.00004614 -0.00007269 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22303928 0.00006610 0.00008010 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17451087 0.00019707 0.00019218 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00437971 0.00022344 -0.00000582 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.05232745 0.00053554 -0.00016253 -0.00000009 VJTIM 1 Mu1.0008 In1.011 In1.010 0.05470539 -0.00000851 0.00000067 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05903940 0.00009467 -0.00004182 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29496521 -0.00039720 0.00049935 -0.00000020 VJTIM 1 Mu1.0001 In1.012 In1.007 0.15357664 0.00010174 -0.00008152 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27638400 -0.00007920 0.00007155 -0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.008 0.12996423 0.00005425 -0.00000140 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25277159 0.00007236 -0.00006272 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.43192568 -0.00015704 -0.00013894 0.00000002 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30911832 -0.00004214 -0.00000633 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.25954206 0.00002779 0.00003549 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21726703 0.00002937 0.00001640 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16873862 0.00023608 0.00020487 0.00000005 VJTIM 1 Mu1.0006 In1.012 In1.009 0.01015196 -0.00010554 0.00000749 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.05809970 -0.00027919 0.00009749 -0.00000003 VJTIM 1 Mu1.0008 In1.012 In1.009 0.06047764 -0.00022661 0.00007867 -0.00000002 VJTIM 1 Mu1.0009 In1.012 In1.009 0.06481166 -0.00032481 0.00012550 -0.00000004 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.50795338 0.00009993 0.00003810 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.38514602 -0.00001197 0.00001517 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.33556976 -0.00003966 -0.00002505 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.29329473 0.00009671 0.00011864 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.24476632 0.00009188 0.00012822 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06587574 0.00005324 0.00002618 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.01792800 0.00051123 0.00005483 0.00000003 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.01555006 -0.00126860 -0.00011481 0.00000015 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.01121604 -0.00041088 -0.00002798 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22470976 -0.00015410 0.00019825 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.52128009 -0.00018972 -0.00015609 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.39847273 -0.00001981 -0.00000983 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.34889647 0.00008270 0.00007466 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.30662145 0.00002235 -0.00001791 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.25809304 0.00007580 0.00004927 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.07920246 -0.00023043 -0.00010687 0.00000002 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.03125471 -0.00063124 -0.00011764 0.00000007 VJTIM 1 Mu1.0008 In1.012 In1.011 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In1.011 -0.03537172 0.00038196 0.00007814 0.00000003 VJTIM 1 Mu1.0010 In1.013 In1.011 0.20055408 -0.00023367 0.00021430 -0.00000005 VJTIM 1 Mu1.0011 In1.013 In1.011 0.28195452 0.00042014 -0.00043234 -0.00000018 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.60236450 -0.00026143 -0.00034490 0.00000009 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.47955714 -0.00002131 -0.00000504 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.42998088 0.00003261 0.00002102 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.38770585 0.00014647 0.00013856 0.00000002 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.33917744 0.00007279 0.00007478 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.16028686 0.00004497 0.00003015 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.11233912 -0.00048832 -0.00030554 0.00000015 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.10996118 0.00042559 0.00026888 0.00000011 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.10562717 0.00023492 0.00014265 0.00000003 VJTIM 1 Mu1.0010 In1.013 In1.012 0.13029864 0.00008059 -0.00005973 0.00000000 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0.00095113 0.00098726 0.00000094 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.52305283 -0.00016837 -0.00020167 0.00000003 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.47347657 0.00027424 0.00032018 0.00000009 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.43120154 -0.00027493 -0.00024366 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.38267313 -0.00009993 -0.00006952 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.20378255 -0.00040253 -0.00036689 0.00000015 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.15583481 0.00047618 0.00035880 0.00000017 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.15345687 -0.00120050 -0.00095559 0.00000115 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.14912285 -0.00050290 -0.00038632 0.00000019 VJTIM 1 Mu1.0010 In1.014 In1.013 0.08680295 0.00037548 -0.00017955 -0.00000007 VJTIM 1 Mu1.0011 In1.014 In1.013 0.16820339 -0.00059393 0.00040016 -0.00000024 VJTIM 1 Mu1.0001 In1.015 In1.007 0.09733677 0.00022592 -0.00013407 -0.00000003 VJTIM 1 Mu1.0002 In1.015 In1.007 0.22014413 -0.00002215 0.00002387 0.00000000 VJTIM 1 Mu1.0003 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0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.00857179 -0.00065706 0.00003373 -0.00000002 VJTIM 1 Mu1.0010 In1.015 In1.009 0.24449759 0.00038529 -0.00047295 -0.00000018 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.56419324 0.00054442 0.00051418 0.00000028 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.44138588 -0.00000156 0.00002270 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.39180963 -0.00014342 -0.00018472 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.34953460 0.00005569 0.00003507 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.30100619 -0.00043762 -0.00042338 0.00000019 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.12211561 -0.00004335 -0.00002731 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.07416787 0.00089580 0.00038570 0.00000035 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.07178993 0.00011330 0.00002296 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.06745591 -0.00062372 -0.00025016 0.00000016 VJTIM 1 Mu1.0010 In1.015 In1.010 0.16846989 0.00012218 -0.00013572 -0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 0.24987033 -0.00053749 0.00083144 -0.00000045 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.57751996 -0.00011233 -0.00007941 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.45471260 -0.00013743 -0.00016722 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.40513634 0.00023170 0.00025908 0.00000006 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.36286131 -0.00013504 -0.00011129 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.31433290 0.00018456 0.00013983 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.13544232 -0.00004364 -0.00003856 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.08749458 -0.00028916 -0.00015830 0.00000005 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.08511665 -0.00008141 -0.00001335 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.08078263 0.00003621 0.00004184 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.011 0.15514318 0.00033588 -0.00027406 -0.00000009 VJTIM 1 Mu1.0011 In1.015 In1.011 0.23654361 0.00007715 -0.00027691 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.64777541 0.00046813 0.00044976 0.00000021 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Mu1.0005 In1.015 In1.014 -0.42808404 -0.00048456 -0.00053480 0.00000026 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.24919346 -0.00007713 -0.00008902 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.20124572 0.00063755 0.00058707 0.00000037 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.19886778 0.00019969 0.00015072 0.00000003 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.19453376 -0.00047679 -0.00041571 0.00000020 VJTIM 1 Mu1.0010 In1.015 In1.014 0.04139204 0.00041508 -0.00011377 -0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.014 0.12279248 -0.00042348 0.00026773 -0.00000011 VJTIM 1 Mu1.0001 In1.016 In1.007 0.06574727 0.00019829 -0.00009098 -0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.007 0.18855463 0.00002557 -0.00001720 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 0.23813089 -0.00009003 0.00008532 -0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 0.28040591 -0.00005175 0.00006723 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.04213486 0.00018801 -0.00002830 -0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.008 0.16494222 0.00003799 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In1.009 0.29430852 -0.00007401 0.00012274 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.59578275 0.00042741 0.00035143 0.00000015 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47297539 0.00000143 0.00002661 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42339913 -0.00009970 -0.00012564 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.38112410 0.00011174 0.00012882 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.33259569 0.00068110 0.00071450 0.00000049 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.15370511 0.00008090 0.00008524 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10575737 -0.00019385 -0.00013478 0.00000003 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10337943 0.00124789 0.00077472 0.00000097 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.09904542 0.00127697 0.00073507 0.00000094 VJTIM 1 Mu1.0010 In1.016 In1.010 0.13688039 -0.00039963 0.00033302 -0.00000013 VJTIM 1 Mu1.0011 In1.016 In1.010 0.21828082 0.00035583 -0.00039460 -0.00000014 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.60910947 -0.00031756 -0.00026757 0.00000008 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In1.016 In1.013 -0.42700682 0.00049848 0.00053570 0.00000027 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.24811624 -0.00006750 -0.00007478 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.20016850 -0.00017933 -0.00020729 0.00000004 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.19779056 0.00192175 0.00174407 0.00000335 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.19345654 0.00033873 0.00034980 0.00000012 VJTIM 1 Mu1.0010 In1.016 In1.013 0.04246926 -0.00021442 0.00005463 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 0.12386970 0.00011642 -0.00006243 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.72286060 0.00083117 0.00079698 0.00000066 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.60005324 -0.00017255 -0.00018407 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.55047698 0.00020560 0.00023457 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.50820195 0.00001772 0.00006678 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.45967354 0.00038269 0.00026646 0.00000010 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.28078296 -0.00030073 -0.00029868 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23283522 -0.00015519 -0.00019232 0.00000003 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.23045728 0.00201411 0.00195835 0.00000394 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22612327 0.00046014 0.00049618 0.00000023 VJTIM 1 Mu1.0010 In1.016 In1.014 0.00980254 0.00129062 -0.00008228 -0.00000011 VJTIM 1 Mu1.0011 In1.016 In1.014 0.09120297 -0.00096333 0.00049022 -0.00000047 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.73560478 -0.00048971 -0.00044048 0.00000022 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.61279742 0.00007033 0.00008744 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.56322116 0.00002510 0.00002498 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.52094613 -0.00022036 -0.00020598 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.47241772 0.00052216 0.00052340 0.00000027 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.29352714 0.00005016 0.00006015 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24557940 -0.00090663 -0.00097235 0.00000088 VJTIM 1 Mu1.0008 In1.016 In1.015 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Mu1.0005 In1.017 In1.008 0.29289703 0.00004499 -0.00004525 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.53217993 -0.00006854 -0.00012800 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.40937257 0.00005088 0.00007191 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.35979631 -0.00009700 -0.00007721 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31752128 0.00009846 0.00010970 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26899288 0.00042359 0.00053512 0.00000023 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.09010229 -0.00063476 -0.00030290 0.00000019 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04215455 -0.00112626 -0.00028051 0.00000032 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.03977662 0.00011399 0.00002981 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03544260 0.00033104 0.00005945 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.009 0.20048321 -0.00021124 0.00024158 -0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.009 0.28188364 -0.00138049 0.00148687 -0.00000205 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.60820763 -0.00003123 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VJTIM 1 Mu1.0005 In1.017 In1.012 -0.42860274 -0.00006952 -0.00003378 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.24971216 0.00027812 0.00025331 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.20176442 0.00019284 0.00019986 0.00000004 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.19938648 -0.00095738 -0.00084981 0.00000081 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.19505246 -0.00005172 -0.00006016 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 0.04087334 -0.00039974 0.00010677 -0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.012 0.12227378 0.00048519 -0.00032194 -0.00000016 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.70261875 0.00058455 0.00056596 0.00000033 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.57981139 -0.00020630 -0.00019937 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.53023514 0.00012605 0.00014769 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48796011 0.00014320 0.00020905 0.00000003 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.43943170 0.00035059 0.00045357 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.26054112 -0.00052465 -0.00049694 0.00000026 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21259338 0.00010059 0.00003197 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.21021544 -0.00087199 -0.00070366 0.00000061 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20588142 0.00021109 0.00027412 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.013 0.03004438 0.00009470 -0.00001746 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.11144482 -0.00024978 0.00015282 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.73528548 0.00059454 0.00058693 0.00000035 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.61247812 -0.00021082 -0.00019293 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.56290186 0.00012609 0.00014684 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.52062683 0.00007453 0.00013687 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.47209842 -0.00001166 0.00009681 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.29320784 -0.00009116 -0.00012217 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24526010 0.00026960 0.00027483 0.00000007 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24288216 -0.00218224 -0.00212110 0.00000463 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23854815 -0.00038400 -0.00039777 0.00000015 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.00262234 0.00108370 0.00001809 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.014 0.07877809 -0.00066188 0.00021965 -0.00000015 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29091017 -0.00036147 0.00041314 -0.00000015 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.74802966 -0.00068514 -0.00062881 0.00000043 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62522230 0.00024794 0.00020807 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57564604 -0.00012839 -0.00014783 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.53337101 0.00011571 0.00004583 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.48484261 -0.00023252 -0.00017893 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30595202 0.00013087 0.00015320 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25800428 -0.00023007 -0.00020685 0.00000005 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25562635 0.00049019 0.00036791 0.00000018 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.25129233 -0.00055640 -0.00065632 0.00000037 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.01536653 -0.00075819 -0.00007607 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.015 0.06603391 0.00036305 -0.00011434 -0.00000004 VJTIM 1 Mu1.0012 In1.017 In1.015 0.27816599 0.00048775 -0.00050417 -0.00000025 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.77961917 -0.00056099 -0.00052700 0.00000030 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.65681181 0.00022438 0.00018804 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.60723555 -0.00013293 -0.00014508 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.56496052 0.00021028 0.00018552 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.51643211 0.00076350 0.00081244 0.00000062 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.33754153 0.00034836 0.00031823 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.28959379 -0.00103201 -0.00114796 0.00000118 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28721585 0.00208914 0.00230616 0.00000482 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.28288183 0.00151848 0.00169521 0.00000257 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.04695603 -0.00113640 -0.00034056 0.00000039 VJTIM 1 Mu1.0011 In1.017 In1.016 0.03444441 0.00075604 -0.00014792 -0.00000011 VJTIM 1 Mu1.0012 In1.017 In1.016 0.24657648 0.00055937 -0.00054944 -0.00000031 VJTIM 1 Mu1.0013 In1.017 In1.016 0.29508993 0.00118307 -0.00130708 -0.00000155 VJTIM 1 Mu1.0001 In2.004 In2.003 0.21757828 0.00046550 -0.00046065 -0.00000021 VJTIM 1 Mu1.0001 In2.005 In2.003 0.14525425 -0.00059389 0.00045684 -0.00000027 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26806161 -0.00002545 0.00002827 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.47984199 0.00410079 0.00458908 0.00001882 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35703463 0.00013088 0.00014062 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30745837 0.00003115 0.00008052 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26518334 0.00001131 0.00000912 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21665493 0.00002211 0.00004763 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03776435 0.00003847 -0.00000085 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.01018339 -0.00042660 0.00002147 -0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 0.01256133 0.00014761 -0.00001014 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 0.01689535 0.00060512 -0.00006661 -0.00000004 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25282115 -0.00023711 0.00015210 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 0.09307921 -0.00148173 0.00078054 -0.00000116 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21588657 -0.00013140 0.00012172 -0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26546283 0.00012834 -0.00013152 -0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.53201702 0.00767730 0.00838588 0.00006438 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40920966 0.00023318 0.00024274 0.00000006 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.35963340 0.00019284 0.00022156 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31735837 -0.00001402 -0.00002191 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26882996 -0.00011397 -0.00015050 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.08993938 0.00035976 0.00021172 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04199164 0.00126341 0.00032287 0.00000041 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.03961370 0.00035966 0.00007448 0.00000003 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03527969 0.00063550 0.00015091 0.00000010 VJTIM 1 Mu1.0010 In2.006 In2.004 0.20064612 -0.00059316 0.00041505 -0.00000025 VJTIM 1 Mu1.0011 In2.006 In2.004 0.28204655 0.00076708 -0.00074537 -0.00000057 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.60434105 0.00414466 0.00420884 0.00001744 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48153369 0.00012842 0.00010554 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43195744 -0.00000661 0.00000619 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.38968241 0.00005318 0.00008076 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.34115400 0.00001587 0.00002692 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.16226342 -0.00027663 -0.00020946 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11431568 -0.00027714 -0.00017440 0.00000005 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.11193774 0.00007036 0.00004152 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.10760372 0.00009037 0.00005144 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 0.12832208 -0.00029967 0.00015053 -0.00000005 VJTIM 1 Mu1.0011 In2.006 In2.005 0.20972252 0.00003830 -0.00001459 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.003 0.08745266 -0.00021616 0.00012393 -0.00000003 VJTIM 1 Mu1.0002 In2.007 In2.003 0.21026002 0.00009345 -0.00008754 -0.00000001 VJTIM 1 Mu1.0003 In2.007 In2.003 0.25983628 -0.00025537 0.00026799 -0.00000007 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.53764357 -0.00050461 -0.00055538 0.00000028 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.41483621 0.00000150 -0.00007134 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36525995 0.00009003 0.00026292 0.00000002 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32298493 0.00007816 0.00009277 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27445652 0.00042038 0.00048328 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09556594 -0.00006414 -0.00012316 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.04761819 -0.00324014 -0.00090101 0.00000292 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.04524026 0.00013635 0.00003689 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.04090624 0.00275947 0.00059980 0.00000166 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19501956 0.00019485 -0.00014393 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.27642000 -0.00174784 0.00181974 -0.00000318 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.60996761 0.00381409 0.00394828 0.00001506 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.48716025 0.00020174 0.00024970 0.00000005 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.43758399 0.00003166 -0.00005262 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39530896 -0.00014104 -0.00015687 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34678055 -0.00000992 -0.00003714 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.16788997 0.00018435 0.00002403 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.11994223 0.00034880 0.00019198 0.00000007 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.11756429 -0.00014639 -0.00008688 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.11323027 -0.00080290 -0.00050202 0.00000040 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12269553 -0.00014924 0.00005123 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.20409597 0.00002927 -0.00005660 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.66214264 0.00546345 0.00552610 0.00003019 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.53933528 0.00043503 0.00057047 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.48975902 -0.00013544 -0.00030609 0.00000004 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44748399 -0.00037495 -0.00041291 0.00000015 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39895558 -0.00011027 -0.00012816 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.22006500 0.00003250 -0.00000489 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17211726 0.00023216 0.00015434 0.00000004 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.16973932 -0.00038535 -0.00030009 0.00000012 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16540531 -0.00128067 -0.00108035 0.00000138 VJTIM 1 Mu1.0010 In2.007 In2.006 0.07052050 0.00018283 -0.00012067 -0.00000002 VJTIM 1 Mu1.0011 In2.007 In2.006 0.15192093 -0.00136823 0.00103931 -0.00000142 VJTIM 1 Mu1.0001 In2.008 In2.003 0.04823044 -0.00063912 0.00018229 -0.00000012 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17103780 -0.00004458 0.00003852 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.22061406 0.00001229 -0.00002183 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26288909 -0.00000348 -0.00000139 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.57686579 0.00330827 0.00362140 0.00001198 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45405843 0.00007810 0.00011387 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40448217 0.00016868 0.00015364 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.36220714 0.00000803 -0.00000372 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31367874 -0.00004568 -0.00005522 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13478815 0.00028278 0.00016732 0.00000005 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08684041 0.00040456 0.00022189 0.00000009 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08446248 0.00009141 0.00003594 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.08012846 -0.00054999 -0.00018294 0.00000010 VJTIM 1 Mu1.0010 In2.008 In2.004 0.15579735 -0.00022558 0.00012862 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.23719778 0.00014868 -0.00010965 -0.00000002 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.64918983 0.00272274 0.00275619 0.00000750 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52638246 0.00007727 0.00004495 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47680621 0.00004904 0.00012589 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43453118 0.00000499 0.00001725 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38600277 0.00000378 -0.00000681 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20711219 0.00009972 0.00006730 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.15916445 0.00014999 0.00019920 0.00000003 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.15678651 0.00002208 0.00001511 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.15245249 0.00107900 0.00085027 0.00000092 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08347331 -0.00016583 0.00005765 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.16487375 -0.00001063 0.00001828 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.70136486 0.00057105 0.00063765 0.00000036 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57855750 0.00002547 0.00002615 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.52898124 0.00007943 0.00022507 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48670621 -0.00004245 -0.00002147 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43817780 0.00004093 0.00005427 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.25928722 0.00012768 0.00009114 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21133948 -0.00080708 -0.00069285 0.00000056 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.20896154 -0.00004841 -0.00003918 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20462753 0.00042192 0.00038885 0.00000016 VJTIM 1 Mu1.0010 In2.008 In2.006 0.03129828 -0.00003273 0.00000366 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.11269871 -0.00003173 0.00002865 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.70699141 -0.00260319 -0.00260814 0.00000679 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58418405 -0.00029492 -0.00036351 0.00000011 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53460779 -0.00004917 0.00014312 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49233276 0.00015655 0.00012124 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44380436 -0.00011307 -0.00013955 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26491377 -0.00022142 -0.00017687 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.21696603 -0.00179649 -0.00166191 0.00000299 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.21458810 0.00021938 0.00019173 0.00000004 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.21025408 0.00308666 0.00277387 0.00000856 VJTIM 1 Mu1.0010 In2.008 In2.007 0.02567172 0.00005154 0.00000050 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.10707216 0.00034707 -0.00020174 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.003 0.02836448 0.00079196 -0.00012526 -0.00000010 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15117184 0.00008590 -0.00006290 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20074809 -0.00028028 0.00023617 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24302312 0.00001286 -0.00001685 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29155153 0.00031753 -0.00032129 -0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.59673176 -0.00290514 -0.00296271 0.00000861 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47392439 -0.00017780 -0.00019135 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42434814 0.00049082 0.00053174 0.00000026 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38207311 -0.00017122 -0.00016988 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33354470 -0.00055151 -0.00061909 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15465412 0.00064079 0.00045973 0.00000029 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.10670638 0.00050715 0.00027351 0.00000014 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.10432844 -0.00087050 -0.00045132 0.00000039 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.09999442 -0.00108366 -0.00054940 0.00000060 VJTIM 1 Mu1.0010 In2.009 In2.004 0.13593138 0.00007046 -0.00005210 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.21733182 0.00194263 -0.00183727 -0.00000357 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.66905579 -0.00138571 -0.00134197 0.00000186 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54624843 0.00002185 0.00000313 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49667217 -0.00001264 -0.00002059 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45439714 0.00010708 0.00007000 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40586873 0.00000164 0.00000776 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22697815 -0.00011965 -0.00012657 0.00000002 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.17903041 -0.00004408 -0.00004446 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.17665247 0.00002567 0.00002276 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17231846 -0.00009046 -0.00007458 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06360735 0.00007079 -0.00002428 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.14500778 -0.00028692 0.00023920 -0.00000007 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.72123082 -0.00243952 -0.00227752 0.00000556 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59842346 0.00018209 0.00019557 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54884720 -0.00035272 -0.00039133 0.00000014 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50657218 0.00069306 0.00072414 0.00000050 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45804377 0.00021832 0.00026696 0.00000006 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27915319 0.00069712 0.00070937 0.00000049 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23120545 -0.00031225 -0.00028022 0.00000009 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.22882751 0.00056734 0.00052639 0.00000030 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22449349 0.00050166 0.00046897 0.00000024 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01143231 -0.00070510 0.00004850 -0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.006 0.09283275 0.00205209 -0.00101076 -0.00000207 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.72685738 0.00207730 0.00194696 0.00000404 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60405002 -0.00029011 -0.00025199 0.00000007 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55447376 0.00048840 0.00046002 0.00000022 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51219873 -0.00083665 -0.00081777 0.00000068 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46367032 -0.00032635 -0.00038584 0.00000013 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28477974 -0.00035477 -0.00035750 0.00000013 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.23683200 0.00087671 0.00080519 0.00000071 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.23445406 -0.00081208 -0.00075508 0.00000061 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.23012004 -0.00138269 -0.00127811 0.00000177 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00580576 0.00064004 -0.00002069 -0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.007 0.08720620 -0.00122404 0.00057161 -0.00000070 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29933827 -0.00092514 0.00105034 -0.00000097 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.76607959 -0.00065017 -0.00058606 0.00000038 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64327223 0.00009260 0.00003092 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59369598 0.00008980 0.00014008 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.55142095 0.00020202 0.00016723 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50289254 -0.00011335 -0.00011910 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32400196 0.00017027 0.00016832 0.00000003 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27605422 -0.00033311 -0.00030740 0.00000010 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27367628 -0.00002966 -0.00003811 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.26934226 0.00043475 0.00040881 0.00000018 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.03341646 -0.00012229 -0.00002649 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.04798398 0.00048129 -0.00012432 -0.00000006 VJTIM 1 Mu1.0012 In2.009 In2.008 0.26011606 0.00040364 -0.00043330 -0.00000017 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10284108 0.10508316 -0.02572222 -0.00270297 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95426199 0.14626913 -0.02984566 -0.00436550 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33493763 0.18202473 -0.04222267 -0.00768557 VJTIM 2 Mu2.0008 In2.002 In1.005 4.16176166 -0.12254275 0.02964528 -0.00363281 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20823854 -0.11684260 0.02795163 -0.00326594 VJTIM 2 Mu2.0001 In2.003 In1.009 0.17291133 -0.00012579 0.00012869 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.09688363 -0.00007765 0.00005686 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 0.08355692 -0.00005424 0.00002699 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.01330147 0.00008218 -0.00000715 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24757307 0.00004868 -0.00004253 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.25022030 -0.00030990 0.00029504 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29612487 -0.00003221 0.00002528 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.00247251 0.00009786 -0.00000175 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23674411 -0.00014472 0.00012980 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.23939134 0.00011505 -0.00000755 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28529591 0.00013663 -0.00014395 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.03019422 -0.00003402 -0.00000283 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20407739 -0.00004177 0.00004330 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.20672461 -0.00178263 0.00170941 -0.00000305 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25262919 0.00012294 -0.00011954 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29756222 -0.00033079 0.00035004 -0.00000012 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.04293840 0.00003481 0.00000549 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19133321 0.00011325 -0.00009933 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 0.19398043 0.00067269 -0.00066582 -0.00000045 VJTIM 2 Mu2.0004 In2.003 In1.015 0.23988501 -0.00015997 0.00014932 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28481804 -0.00002467 0.00001821 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.07452790 -0.00008394 -0.00004749 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.15974370 0.00003352 -0.00002568 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.16239092 -0.00009642 0.00009990 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 0.20829550 -0.00005657 0.00003650 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25322854 0.00002410 -0.00002704 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.08695279 -0.00010611 -0.00005512 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.017 0.14731882 0.00003209 -0.00002059 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 0.14996604 -0.00156074 0.00121597 -0.00000190 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19587062 -0.00006078 0.00006254 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24080366 -0.00017474 0.00018027 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.017 0.29044649 0.00012652 -0.00012966 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.13331742 -0.00011185 0.00004177 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 0.10970501 -0.00000555 0.00003645 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.45218490 0.00057670 0.00054556 0.00000031 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21791330 -0.00001986 -0.00002112 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.21526607 0.00175646 0.00171368 0.00000301 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16936149 0.00006386 0.00006007 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12442846 0.00004800 0.00004218 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07478562 0.00017422 0.00008977 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09974264 -0.00001593 0.00001472 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10640473 -0.00005966 0.00003281 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14824573 0.00030176 -0.00026028 -0.00000008 VJTIM 2 Mu2.0010 In2.004 In1.009 0.15439850 0.00051807 -0.00043636 -0.00000023 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15492630 0.00043929 -0.00036073 -0.00000016 VJTIM 2 Mu2.0012 In2.004 In1.009 0.20293375 -0.00019465 0.00018893 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52821260 -0.00011899 -0.00021728 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29394099 0.00006170 0.00005146 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.29129377 -0.00153321 -0.00189474 0.00000291 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24538919 0.00012073 0.00008497 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20045616 -0.00004386 -0.00004719 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15081332 0.00012480 0.00007173 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.02371494 0.00004995 -0.00000569 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.03037703 -0.00037903 0.00006957 -0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.010 0.07221803 -0.00026314 0.00007377 -0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.010 0.07837080 -0.00029935 0.00012552 -0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.010 0.07889860 0.00081637 -0.00032431 -0.00000026 VJTIM 2 Mu2.0012 In2.004 In1.010 0.12690605 -0.00302905 0.00209651 -0.00000635 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.54153932 0.00072989 0.00079069 0.00000058 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30726771 -0.00006243 -0.00008994 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.30462049 0.00371256 0.00427852 0.00001588 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.25871591 0.00000610 0.00006276 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21378287 0.00010959 0.00014717 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16414004 -0.00017063 -0.00012789 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.01038822 0.00017561 -0.00001088 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01705031 0.00014581 -0.00001561 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05889132 -0.00053376 0.00019585 -0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.011 0.06504408 -0.00008644 0.00002064 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06557188 -0.00042530 0.00012582 -0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.011 0.11357933 0.00205262 -0.00129466 -0.00000266 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.61179476 0.00010860 0.00003344 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37752316 -0.00001108 -0.00001210 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.37487593 0.00140425 0.00142655 0.00000200 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32897136 0.00012134 0.00009982 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28403832 0.00004338 0.00006731 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23439548 -0.00042071 -0.00039595 0.00000017 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.05986722 0.00005095 0.00001948 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05320513 -0.00018378 -0.00005090 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01136413 -0.00073011 -0.00004814 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.00521136 0.00012946 0.00000270 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00468356 -0.00006251 -0.00000253 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 0.04332389 -0.00072114 0.00018548 -0.00000013 VJTIM 2 Mu2.0013 In2.004 In1.012 0.23962616 -0.00024369 0.00035795 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.62262372 -0.00031173 -0.00035433 0.00000011 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38835212 -0.00001771 0.00003754 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.38570489 -0.00101637 -0.00109822 0.00000112 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.33980032 -0.00007644 -0.00016111 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29486728 -0.00001784 -0.00002268 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24522444 0.00013669 0.00014587 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07069619 -0.00029042 -0.00013998 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06403410 -0.00020421 -0.00004720 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02219309 0.00089981 0.00012629 0.00000011 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.01604032 0.00247939 0.00022558 0.00000056 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01551253 0.00040609 0.00003149 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.013 0.03249492 -0.00201160 0.00039007 -0.00000078 VJTIM 2 Mu2.0013 In2.004 In1.013 0.22879719 -0.00099935 0.00089585 -0.00000090 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.65529045 0.00153524 0.00149922 0.00000230 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42101884 -0.00019181 -0.00013146 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.41837162 0.00713811 0.00808703 0.00005773 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37246704 -0.00022638 -0.00029354 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32753401 0.00021115 0.00028883 0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27789117 -0.00061444 -0.00060610 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10336291 -0.00030570 -0.00016514 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09670082 0.00032893 0.00019474 0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05485982 -0.00085921 -0.00025622 0.00000022 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.04870705 0.00256530 0.00068533 0.00000176 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04817925 -0.00035975 -0.00011191 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.00017180 -0.00140560 -0.00000140 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 0.19613047 -0.00045132 0.00019150 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.66803463 -0.00064374 -0.00067139 0.00000043 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43376303 0.00010979 0.00006414 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.43111580 -0.00266951 -0.00321113 0.00000857 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38521122 0.00025630 0.00027819 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.34027819 -0.00014214 -0.00015703 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.29063535 -0.00040904 -0.00040428 0.00000017 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11610709 0.00043278 0.00025290 0.00000011 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.10944500 -0.00020914 -0.00012462 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06760400 -0.00076468 -0.00031318 0.00000024 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06145123 -0.00265756 -0.00091459 0.00000243 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.06092343 -0.00051896 -0.00019692 0.00000010 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01291598 -0.00082557 -0.00005949 0.00000005 VJTIM 2 Mu2.0013 In2.004 In1.015 0.18338629 0.00055796 -0.00031864 -0.00000018 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.69962414 0.00023958 0.00012242 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46535253 0.00005979 0.00002126 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.46270531 0.00087018 0.00087047 0.00000076 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41680073 0.00023334 0.00019688 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.37186769 0.00008318 0.00009084 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.32222486 0.00069711 0.00067243 0.00000047 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14769660 0.00047445 0.00033085 0.00000016 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.14103451 -0.00030224 -0.00021833 0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.09919350 0.00027309 0.00017114 0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09304074 0.00029030 0.00023813 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09251294 0.00132404 0.00068304 0.00000090 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04450549 -0.00231302 -0.00056468 0.00000131 VJTIM 2 Mu2.0013 In2.004 In1.016 0.15179678 0.00027328 -0.00010904 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.27407515 -0.00251095 0.00351564 -0.00000883 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.71204902 0.00153576 0.00138894 0.00000213 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47777741 -0.00010421 -0.00013881 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.47513019 0.00695632 0.00785731 0.00005466 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42922561 -0.00006654 0.00003052 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38429257 0.00022714 0.00033218 0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33464974 0.00004685 0.00007745 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.16012148 0.00004665 0.00005568 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15345939 -0.00000859 -0.00001682 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11161838 -0.00076545 -0.00044526 0.00000034 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.10546562 0.00075493 0.00045126 0.00000034 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10493782 0.00043623 0.00033813 0.00000015 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.05693037 0.00300301 0.00093840 0.00000282 VJTIM 2 Mu2.0013 In2.004 In1.017 0.13937190 -0.00021867 0.00020290 -0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.017 0.26165027 -0.00120905 0.00168065 -0.00000203 VJTIM 2 Mu2.0001 In2.005 In1.007 0.06099338 0.00011561 -0.00003719 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29526499 -0.00005501 0.00005634 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.29791221 -0.00002938 -0.00015467 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.03738098 -0.00002535 -0.00000373 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.27165258 0.00004989 -0.00004234 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.27429980 -0.00003693 0.00015285 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.52450893 -0.00033385 -0.00045895 0.00000015 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29023733 0.00003316 0.00003633 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.28759010 0.00141570 0.00146931 0.00000208 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24168553 -0.00009197 -0.00011738 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19675249 0.00005748 0.00002932 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14710966 0.00004132 0.00003707 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02741860 0.00014998 -0.00002432 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.03408069 -0.00002755 0.00000556 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.07592170 -0.00010771 0.00003252 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 0.08207447 -0.00021666 0.00009641 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.08260226 -0.00035124 0.00016665 -0.00000006 VJTIM 2 Mu2.0012 In2.005 In1.009 0.13060971 0.00003056 -0.00002130 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.60053663 0.00005392 0.00005448 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36626503 0.00007125 0.00010350 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.36361780 -0.00132273 -0.00163244 0.00000216 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.31771323 -0.00017442 -0.00018167 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27278019 -0.00003144 -0.00004775 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22313735 -0.00001870 -0.00003160 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.04860910 0.00000734 0.00000006 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.04194701 0.00023026 0.00005741 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.00010600 -0.00052883 -0.00000026 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 0.00604677 0.00008155 -0.00000266 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 0.00657456 -0.00104007 0.00004219 -0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.010 0.05458201 0.00027548 -0.00008238 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.010 0.25088428 -0.00076813 0.00113896 -0.00000087 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.61386335 -0.00042821 -0.00047586 0.00000020 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.37959175 -0.00002309 -0.00001059 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37694452 0.00259732 0.00299876 0.00000779 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33103994 0.00004181 0.00002093 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28610691 0.00005424 0.00002489 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.23646407 0.00006007 0.00008207 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06193581 -0.00012433 -0.00004570 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.05527372 -0.00010485 -0.00003356 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01343272 0.00029027 0.00001961 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.00727995 -0.00020672 -0.00000811 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.00675215 0.00052713 0.00002245 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.011 0.04125530 -0.00017409 0.00003948 -0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.011 0.23755757 0.00042511 -0.00059516 -0.00000025 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.68411880 0.00031441 0.00023464 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.44984719 0.00002249 0.00003055 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44719997 0.00083570 0.00096604 0.00000081 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40129539 -0.00010331 -0.00011980 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35636235 0.00003272 0.00000253 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30671952 0.00001879 0.00001564 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13219126 0.00011384 0.00004249 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.12552917 0.00023526 0.00015857 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.08368816 -0.00017597 -0.00006539 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.07753540 0.00001025 0.00000757 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.07700760 -0.00031899 -0.00013822 0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.02900015 0.00010405 0.00001683 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.16730212 0.00036007 -0.00029013 -0.00000010 VJTIM 2 Mu2.0014 In2.005 In1.012 0.28958049 -0.00072683 0.00110965 -0.00000081 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.69494776 0.00053512 0.00046915 0.00000025 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46067615 -0.00001724 -0.00005104 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45802893 -0.00058550 -0.00090647 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41212435 -0.00011116 -0.00010242 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.36719132 -0.00007359 -0.00007819 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.31754848 -0.00004166 -0.00007075 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.14302022 0.00061745 0.00038383 0.00000024 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.13635813 0.00037489 0.00026648 0.00000010 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.09451712 -0.00027511 -0.00010882 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.08836436 -0.00000640 -0.00000366 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.08783656 -0.00080846 -0.00040991 0.00000033 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.03982911 0.00019474 0.00004300 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.15647316 0.00055155 -0.00046466 -0.00000026 VJTIM 2 Mu2.0014 In2.005 In1.013 0.27875152 -0.00006793 0.00004766 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.72761448 -0.00108541 -0.00088682 0.00000096 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49334288 -0.00017258 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-0.74035866 0.00053450 0.00043948 0.00000023 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50608706 0.00013182 0.00018142 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.50343984 -0.00227588 -0.00260850 0.00000594 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45753526 -0.00004532 -0.00005670 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41260222 0.00003371 0.00000733 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36295939 0.00003049 0.00006657 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.18843113 -0.00020803 -0.00016917 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18176904 -0.00009296 -0.00008353 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.13992803 0.00005830 0.00006646 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.13377526 0.00001719 0.00002176 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13324747 -0.00017651 -0.00012127 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.08524002 0.00002104 0.00000945 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.11106225 -0.00009116 0.00007305 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 0.23334062 -0.00091897 0.00127064 -0.00000117 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.77194817 0.00012196 -0.00004980 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53767656 0.00010103 0.00011081 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.53502934 0.00070656 0.00087087 0.00000062 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48912476 0.00003493 0.00008739 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44419173 -0.00013086 -0.00013236 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39454889 -0.00000114 0.00001034 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22002063 -0.00033176 -0.00029983 0.00000010 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21335854 0.00011240 0.00011182 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17151754 -0.00002913 0.00002302 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.16536477 -0.00020348 -0.00016904 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16483697 -0.00067298 -0.00056033 0.00000038 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.11682952 0.00003155 0.00001873 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.07947275 -0.00036401 0.00024364 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.20175111 -0.00203767 0.00262450 -0.00000535 VJTIM 2 Mu2.0015 In2.005 In1.016 0.28731466 0.00068235 -0.00110241 -0.00000075 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.78437305 -0.00082947 -0.00080675 0.00000067 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.55010145 -0.00004960 -0.00004573 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.54745422 0.00554210 0.00623866 0.00003458 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50154965 -0.00007286 -0.00015406 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45661661 0.00005459 0.00002973 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40697377 0.00002802 0.00002690 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23244551 -0.00005080 -0.00006812 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22578342 -0.00006362 -0.00005300 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18394242 -0.00010971 -0.00013093 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.17778965 -0.00018467 -0.00015688 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17726185 0.00052880 0.00044964 0.00000024 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.12925440 -0.00008765 -0.00005812 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.017 0.06704787 -0.00011044 0.00007516 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.18932623 -0.00089018 0.00113718 -0.00000101 VJTIM 2 Mu2.0015 In2.005 In1.017 0.27488978 -0.00012208 0.00013904 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.007 0.00881835 0.00005581 0.00000392 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24308995 -0.00003335 0.00002894 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.24573718 -0.00027655 0.00025000 -0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29164175 0.00023126 -0.00024060 -0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.01479406 0.00009299 0.00002167 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.21947755 0.00017828 -0.00013413 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 0.22212477 -0.00044343 0.00056988 -0.00000025 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26802935 -0.00017411 0.00017463 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57668397 -0.00081200 -0.00084836 0.00000069 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34241236 0.00010398 0.00008222 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.33976514 0.00162736 0.00196590 0.00000320 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29386056 -0.00026267 -0.00028588 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24892753 0.00009074 0.00009433 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19928469 -0.00013606 -0.00018591 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02475643 0.00048018 0.00007190 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01809434 -0.00015307 -0.00001712 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02374667 -0.00121210 0.00017207 -0.00000021 VJTIM 2 Mu2.0010 In2.006 In1.009 0.02989943 -0.00066889 0.00011341 -0.00000008 VJTIM 2 Mu2.0011 In2.006 In1.009 0.03042723 -0.00037089 0.00005998 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.009 0.07843468 0.00003636 -0.00001796 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.27473695 -0.00033182 0.00054325 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.65271167 0.00084727 0.00089898 0.00000076 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41844006 0.00010736 0.00013935 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.41579284 -0.00154593 -0.00181114 0.00000280 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.36988826 -0.00038120 -0.00035801 0.00000014 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32495523 0.00000292 -0.00002072 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27531239 -0.00001740 0.00000710 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10078413 0.00021959 0.00011990 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09412204 0.00054362 0.00027368 0.00000015 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05228103 -0.00075085 -0.00020497 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.04612827 0.00039239 0.00009993 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04560047 -0.00106626 -0.00028568 0.00000030 VJTIM 2 Mu2.0012 In2.006 In1.010 0.00240698 0.00095321 -0.00001368 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.010 0.19870925 -0.00213023 0.00246451 -0.00000525 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.66603838 -0.00139612 -0.00143533 0.00000200 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43176678 0.00004075 0.00005246 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.42911956 0.00260632 0.00314344 0.00000819 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38321498 0.00002599 -0.00002874 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33828194 0.00005083 0.00004484 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28863911 0.00000544 -0.00003919 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11411085 -0.00007288 -0.00005351 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.10744876 -0.00038704 -0.00022021 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.06560775 -0.00007478 -0.00003910 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.05945498 -0.00058421 -0.00018640 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.05892719 0.00054520 0.00019751 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.01091974 -0.00064721 -0.00004211 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.011 0.18538253 0.00130599 -0.00143447 -0.00000187 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.73629383 -0.00036112 -0.00028661 0.00000010 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50202223 0.00010427 0.00007796 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.49937500 0.00068342 0.00068520 0.00000047 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45347042 -0.00028702 -0.00027939 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40853739 -0.00014640 -0.00015654 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35889455 0.00018072 0.00020589 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18436629 -0.00000059 -0.00001101 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.17770420 0.00036748 0.00028781 0.00000011 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.13586320 -0.00028509 -0.00017572 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.12971043 -0.00006642 -0.00002283 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.12918263 -0.00031650 -0.00020045 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.08117518 0.00026181 0.00012178 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.012 0.11512709 0.00171285 -0.00093162 -0.00000160 VJTIM 2 Mu2.0014 In2.006 In1.012 0.23740545 0.00016523 -0.00001785 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.74712279 0.00020739 0.00023604 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51285119 -0.00012667 -0.00021524 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.51020396 -0.00028871 -0.00019247 0.00000006 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46429939 -0.00016681 -0.00007805 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41936635 -0.00000484 -0.00004545 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36972351 0.00000408 0.00002310 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19519525 0.00049993 0.00044393 0.00000022 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.18853316 0.00033285 0.00027705 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.14669216 -0.00078729 -0.00058082 0.00000046 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.14053939 -0.00046125 -0.00033987 0.00000016 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.14001159 -0.00063500 -0.00046165 0.00000029 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.09200414 0.00056046 0.00029396 0.00000016 VJTIM 2 Mu2.0013 In2.006 In1.013 0.10429813 0.00092171 -0.00044468 -0.00000041 VJTIM 2 Mu2.0014 In2.006 In1.013 0.22657649 0.00033940 -0.00030218 -0.00000010 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.77978952 -0.00360285 -0.00303844 0.00001095 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54551791 -0.00030350 -0.00041105 0.00000012 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.54287069 0.00488157 0.00515334 0.00002516 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49696611 0.00014237 0.00023645 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45203308 0.00005916 0.00006523 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40239024 0.00043953 0.00046330 0.00000020 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.22786198 -0.00087147 -0.00079808 0.00000070 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22119989 -0.00019116 -0.00006508 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.17935888 -0.00029214 -0.00018119 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17320612 -0.00101939 -0.00086757 0.00000088 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17267832 -0.00002174 0.00000896 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.12467087 0.00011108 0.00008383 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.014 0.07163140 -0.00145677 0.00061697 -0.00000090 VJTIM 2 Mu2.0014 In2.006 In1.014 0.19390977 0.00079793 -0.00087294 -0.00000070 VJTIM 2 Mu2.0015 In2.006 In1.014 0.27947331 -0.00086014 0.00079974 -0.00000069 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.79253370 0.00175436 0.00152143 0.00000267 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55826209 0.00029346 0.00033951 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.55561487 -0.00192239 -0.00213098 0.00000410 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.50971029 -0.00026251 -0.00027049 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46477726 -0.00004317 -0.00005303 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41513442 -0.00008928 -0.00011593 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24060616 0.00052662 0.00045803 0.00000024 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23394407 0.00000482 -0.00003387 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19210307 -0.00039584 -0.00035029 0.00000014 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.18595030 0.00052004 0.00048193 0.00000025 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18542250 -0.00006053 -0.00000661 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.13741505 0.00022333 0.00015204 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.015 0.05888722 0.00136229 -0.00044802 -0.00000061 VJTIM 2 Mu2.0014 In2.006 In1.015 0.18116558 -0.00054914 0.00061736 -0.00000034 VJTIM 2 Mu2.0015 In2.006 In1.015 0.26672913 0.00041423 -0.00043958 -0.00000018 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.82412320 -0.00005753 -0.00011352 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.58985160 0.00019371 0.00019075 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.58720437 -0.00006036 0.00003080 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.54129980 0.00002460 0.00010248 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49636676 -0.00005881 -0.00005182 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44672393 -0.00028585 -0.00033830 0.00000010 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27219567 0.00029932 0.00026316 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26553358 -0.00005187 -0.00003892 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22369257 -0.00033666 -0.00030493 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.21753980 -0.00010666 -0.00018046 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21701201 -0.00061765 -0.00061321 0.00000038 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.16900456 0.00047886 0.00039474 0.00000019 VJTIM 2 Mu2.0013 In2.006 In1.016 0.02729771 0.00083229 -0.00008126 -0.00000007 VJTIM 2 Mu2.0014 In2.006 In1.016 0.14957608 -0.00102821 0.00108225 -0.00000111 VJTIM 2 Mu2.0015 In2.006 In1.016 0.23513962 0.00033728 -0.00056118 -0.00000019 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.83654808 -0.00316588 -0.00270793 0.00000857 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.60227648 0.00000377 0.00002038 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.59962926 0.00416739 0.00446676 0.00001861 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55372468 -0.00022672 -0.00035823 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50879164 0.00013824 0.00010373 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.45914881 0.00010378 0.00006038 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28462055 -0.00049347 -0.00050155 0.00000025 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27795846 0.00001884 0.00004601 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23611745 0.00008669 0.00002467 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.22996469 -0.00058817 -0.00056710 0.00000033 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22943689 0.00011902 0.00007274 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18142944 -0.00067300 -0.00058894 0.00000040 VJTIM 2 Mu2.0013 In2.006 In1.017 0.01487283 -0.00009414 0.00002274 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 0.13715120 -0.00024690 0.00029408 -0.00000007 VJTIM 2 Mu2.0015 In2.006 In1.017 0.22271474 -0.00039877 0.00035679 -0.00000014 VJTIM 2 Mu2.0001 In2.007 In1.007 0.00319180 0.00020358 -0.00000256 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23746340 -0.00014254 0.00012753 -0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 0.24011063 0.00058288 -0.00052439 -0.00000031 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28601520 0.00038747 -0.00040173 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.02042061 -0.00003896 0.00000391 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21385099 0.00002441 -0.00004399 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.21649822 0.00077704 -0.00081184 -0.00000063 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26240279 -0.00010237 0.00011234 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.58231052 -0.00085804 -0.00079235 0.00000068 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34803892 0.00007861 0.00011212 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.34539169 -0.00313093 -0.00347263 0.00001087 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.29948711 -0.00044765 -0.00052681 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25455408 -0.00020187 -0.00028137 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20491124 0.00057624 0.00062773 0.00000036 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03038298 0.00001387 -0.00000124 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02372089 0.00012458 0.00001974 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01812011 0.00058620 -0.00006577 -0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.009 0.02427288 0.00027402 -0.00004136 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02480068 -0.00069271 0.00009817 -0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.009 0.07280813 -0.00004655 0.00002838 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.26911040 -0.00145328 0.00157688 -0.00000229 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65833822 -0.00005755 0.00002504 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42406662 0.00013768 0.00017853 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.42141939 0.00245108 0.00286073 0.00000701 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37551481 -0.00066532 -0.00072664 0.00000048 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33058178 0.00005169 0.00011457 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28093894 -0.00006963 -0.00012339 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.10641068 -0.00000433 0.00001793 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.09974859 0.00023271 0.00014132 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.05790759 -0.00232936 -0.00076025 0.00000177 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.05175482 -0.00023842 -0.00005711 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.05122702 -0.00336402 -0.00094779 0.00000319 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.00321957 -0.00259127 -0.00004984 0.00000013 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19308270 -0.00097531 0.00114746 -0.00000112 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.67166494 -0.00056258 -0.00057189 0.00000032 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.43739333 0.00008545 0.00007879 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.43474611 -0.00299826 -0.00353158 0.00001059 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.38884153 0.00010998 0.00010248 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34390849 -0.00034338 -0.00046001 0.00000016 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29426566 0.00036527 0.00048883 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.11973740 -0.00006165 -0.00005656 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11307531 -0.00011541 -0.00009431 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.07123430 0.00145061 0.00058211 0.00000084 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.06508154 -0.00017389 -0.00006954 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.06455374 0.00183647 0.00065415 0.00000120 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.01654629 0.00188055 0.00018417 0.00000035 VJTIM 2 Mu2.0013 In2.007 In1.011 0.17975598 0.00094016 -0.00098932 -0.00000093 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.74192038 0.00015837 0.00021844 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50764878 0.00007695 0.00010631 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.50500155 -0.00006014 -0.00002839 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.45909698 -0.00037045 -0.00042220 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41416394 0.00008970 0.00005724 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36452110 -0.00039677 -0.00041232 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.18999284 0.00045369 0.00038150 0.00000017 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18333076 0.00084576 0.00067878 0.00000057 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14148975 -0.00101006 -0.00073033 0.00000074 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.13533698 0.00030209 0.00019149 0.00000006 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13480918 -0.00130599 -0.00089269 0.00000117 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.08680174 -0.00049334 -0.00025066 0.00000012 VJTIM 2 Mu2.0013 In2.007 In1.012 0.10950054 0.00247372 -0.00147211 -0.00000364 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23177890 0.00085320 -0.00110712 -0.00000094 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.75274934 0.00088150 0.00079607 0.00000070 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.51847774 0.00010464 0.00008498 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.51583051 -0.00086296 -0.00090915 0.00000078 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.46992594 -0.00056253 -0.00060803 0.00000034 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42499290 -0.00012253 -0.00009418 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37535007 -0.00029488 -0.00035975 0.00000011 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20082181 0.00123550 0.00108123 0.00000134 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19415972 0.00206046 0.00173047 0.00000357 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15231871 -0.00099085 -0.00073017 0.00000072 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.14616594 0.00229166 0.00168922 0.00000387 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.14563815 -0.00256361 -0.00185324 0.00000475 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.09763070 -0.00175883 -0.00096180 0.00000169 VJTIM 2 Mu2.0013 In2.007 In1.013 0.09867157 0.00159939 -0.00083665 -0.00000134 VJTIM 2 Mu2.0014 In2.007 In1.013 0.22094994 0.00024838 -0.00021314 -0.00000005 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.78541607 -0.00004932 -0.00018805 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55114446 -0.00004785 -0.00009218 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.54849724 -0.00470369 -0.00520187 0.00002447 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50259266 -0.00040178 -0.00041482 0.00000017 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45765963 -0.00033019 -0.00042147 0.00000014 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40801679 -0.00057935 -0.00052275 0.00000030 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23348853 0.00171637 0.00163434 0.00000281 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.22682644 0.00220804 0.00206024 0.00000455 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.18498544 -0.00140237 -0.00122828 0.00000172 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.17883267 0.00263923 0.00218424 0.00000576 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.17830487 -0.00195764 -0.00160608 0.00000314 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.13029742 -0.00139347 -0.00092423 0.00000129 VJTIM 2 Mu2.0013 In2.007 In1.014 0.06600485 -0.00040159 0.00018776 -0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.014 0.18828321 -0.00100941 0.00116103 -0.00000117 VJTIM 2 Mu2.0015 In2.007 In1.014 0.27384676 0.00064805 -0.00040427 -0.00000026 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.79816025 -0.00025218 -0.00008232 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56388865 0.00016281 0.00014747 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.56124142 0.00235267 0.00269260 0.00000633 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51533685 -0.00004871 -0.00006781 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.47040381 0.00061735 0.00064222 0.00000040 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42076097 0.00007387 0.00014342 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.24623271 -0.00087510 -0.00083441 0.00000073 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.23957062 -0.00093743 -0.00089035 0.00000083 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.19772962 -0.00055947 -0.00050607 0.00000028 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.19157685 -0.00233279 -0.00206010 0.00000481 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.19104905 -0.00104638 -0.00094207 0.00000099 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.14304160 -0.00075243 -0.00053180 0.00000040 VJTIM 2 Mu2.0013 In2.007 In1.015 0.05326067 0.00061656 -0.00021591 -0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.015 0.17553903 0.00095691 -0.00105928 -0.00000101 VJTIM 2 Mu2.0015 In2.007 In1.015 0.26110258 -0.00035136 0.00025115 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.82974976 -0.00074308 -0.00049061 0.00000036 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59547815 0.00027643 0.00024361 0.00000007 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.59283093 0.00060470 0.00061581 0.00000037 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54692635 0.00015893 0.00019867 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.50199331 -0.00075405 -0.00077369 0.00000058 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.45235048 0.00094620 0.00101525 0.00000096 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.27782222 -0.00048233 -0.00045827 0.00000022 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27116013 -0.00025846 -0.00023628 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.22931912 -0.00110546 -0.00102015 0.00000113 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22316636 -0.00018907 -0.00003239 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22263856 -0.00099438 -0.00081617 0.00000081 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.17463111 -0.00237537 -0.00190630 0.00000453 VJTIM 2 Mu2.0013 In2.007 In1.016 0.02167116 0.00125634 -0.00015469 -0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.016 0.14394953 0.00188872 -0.00186026 -0.00000351 VJTIM 2 Mu2.0015 In2.007 In1.016 0.22951307 -0.00063217 0.00081254 -0.00000051 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.84217464 -0.00078182 -0.00068926 0.00000054 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60790303 0.00015391 0.00017533 0.00000003 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.60525581 -0.00400943 -0.00438229 0.00001757 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55935123 -0.00031493 -0.00040152 0.00000013 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51441820 -0.00107593 -0.00112896 0.00000121 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46477536 0.00014770 0.00028706 0.00000004 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29024710 -0.00002197 -0.00003875 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28358501 -0.00001470 -0.00007027 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24174400 0.00121246 0.00120343 0.00000146 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.23559124 0.00034577 0.00037202 0.00000013 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23506344 0.00233183 0.00229212 0.00000534 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.18705599 0.00306242 0.00257200 0.00000788 VJTIM 2 Mu2.0013 In2.007 In1.017 0.00924628 0.00101091 -0.00005318 -0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.017 0.13152464 0.00078642 -0.00075960 -0.00000060 VJTIM 2 Mu2.0015 In2.007 In1.017 0.21708819 0.00011738 -0.00014956 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29703745 0.00064271 -0.00072535 -0.00000047 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.03603042 0.00006771 -0.00000058 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.19824118 -0.00007831 0.00006155 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.20088841 -0.00005448 0.00003780 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24679298 0.00019748 -0.00019385 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29172602 -0.00003474 0.00002791 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.05964283 0.00002384 0.00003708 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17462878 0.00005778 -0.00004642 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.17727600 -0.00009488 0.00011024 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22318058 -0.00010958 0.00010767 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.26811361 0.00000984 -0.00000683 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.62153274 -0.00054513 -0.00054340 0.00000030 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38726113 0.00006189 0.00006290 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.38461391 0.00035624 0.00048128 0.00000017 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33870933 -0.00028967 -0.00032372 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29377630 0.00005550 0.00006284 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24413346 -0.00011196 -0.00019841 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.06960520 0.00018885 0.00006425 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06294311 -0.00003592 -0.00000676 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02110211 -0.00045543 -0.00005381 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.01494934 -0.00054710 -0.00004807 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01442154 -0.00069254 -0.00005568 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.009 0.03358591 0.00035289 -0.00006979 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.009 0.22988818 -0.00075390 0.00083687 -0.00000063 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.69756044 0.00033842 0.00037950 0.00000013 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46328883 0.00011308 0.00013459 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.46064161 -0.00038760 -0.00045306 0.00000018 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41473703 -0.00041951 -0.00038219 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.36980400 0.00005556 0.00003564 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.32016116 -0.00006819 -0.00002640 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14563290 0.00000643 0.00001936 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.13897081 0.00012845 0.00007384 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.09712981 -0.00045968 -0.00021505 0.00000010 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.09097704 -0.00004780 -0.00006521 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.09044924 -0.00039874 -0.00017195 0.00000007 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.04244179 0.00422648 0.00101050 0.00000427 VJTIM 2 Mu2.0013 In2.008 In1.010 0.15386048 -0.00113309 0.00106540 -0.00000121 VJTIM 2 Mu2.0014 In2.008 In1.010 0.27613884 -0.00012403 0.00017392 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.71088716 -0.00062295 -0.00065578 0.00000041 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47661555 0.00004787 0.00002949 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.47396833 0.00066483 0.00079698 0.00000053 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42806375 0.00009142 0.00004059 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38313071 -0.00007068 -0.00003949 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33348788 -0.00006455 -0.00019555 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.15895962 0.00004789 0.00002402 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15229753 0.00000452 0.00000313 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11045652 0.00002097 0.00000967 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.10430376 0.00006320 0.00009138 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10377596 0.00002505 0.00002608 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.05576851 -0.00288244 -0.00089963 0.00000259 VJTIM 2 Mu2.0013 In2.008 In1.011 0.14053376 0.00080377 -0.00066814 -0.00000054 VJTIM 2 Mu2.0014 In2.008 In1.011 0.26281213 -0.00002620 -0.00001717 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.78114260 0.00000383 0.00001348 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54687100 0.00006467 0.00004061 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.54422377 0.00018941 0.00018814 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49831920 -0.00022653 -0.00022321 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45338616 -0.00013248 -0.00012220 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40374332 0.00016097 0.00013638 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.22921506 -0.00006466 -0.00004953 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22255297 0.00002506 0.00000249 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18071197 -0.00006309 -0.00001246 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.17455920 -0.00027794 -0.00019340 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17403140 0.00018026 0.00021726 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.12602395 0.00109672 0.00070748 0.00000078 VJTIM 2 Mu2.0013 In2.008 In1.012 0.07027832 0.00147944 -0.00055881 -0.00000083 VJTIM 2 Mu2.0014 In2.008 In1.012 0.19255668 0.00018191 -0.00013105 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.27812023 0.00009275 -0.00014944 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.79197156 0.00020543 0.00021736 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55769996 -0.00002295 -0.00005952 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.55505273 -0.00013502 -0.00010487 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50914816 -0.00031075 -0.00026201 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46421512 -0.00004424 -0.00006841 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41457228 0.00000141 0.00001056 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24004402 0.00012219 0.00008376 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23338194 -0.00010639 -0.00010523 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19154093 -0.00026272 -0.00021119 0.00000006 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.18538816 -0.00251679 -0.00218107 0.00000549 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18486036 -0.00055584 -0.00047089 0.00000026 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.13685292 0.00321966 0.00222304 0.00000716 VJTIM 2 Mu2.0013 In2.008 In1.013 0.05944936 0.00078017 -0.00025420 -0.00000020 VJTIM 2 Mu2.0014 In2.008 In1.013 0.18172772 0.00022819 -0.00018602 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.26729127 0.00017498 -0.00024154 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.82463829 -0.00156681 -0.00135720 0.00000213 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.59036668 -0.00013400 -0.00019389 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.58771946 0.00133487 0.00135181 0.00000180 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.54181488 -0.00015829 -0.00010689 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49688185 -0.00003472 0.00002026 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44723901 0.00001074 -0.00011548 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27271075 -0.00027399 -0.00026869 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26604866 -0.00012534 -0.00014716 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22420765 0.00014813 0.00016875 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.21805489 -0.00228876 -0.00200064 0.00000458 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21752709 0.00058199 0.00057583 0.00000034 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.16951964 0.00255214 0.00198397 0.00000506 VJTIM 2 Mu2.0013 In2.008 In1.014 0.02678263 -0.00063592 0.00010340 -0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.014 0.14906099 0.00017202 -0.00015416 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.014 0.23462454 -0.00023219 0.00019920 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.83738247 0.00080927 0.00072300 0.00000059 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.60311086 0.00019515 0.00017934 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.60046364 -0.00053784 -0.00056971 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55455906 -0.00009797 -0.00009451 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.50962603 0.00000073 -0.00002171 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.45998319 0.00063800 0.00061905 0.00000039 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28545493 0.00017006 0.00014657 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27879284 0.00016924 0.00013973 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23695184 0.00054561 0.00059068 0.00000032 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23079907 0.00259247 0.00260978 0.00000677 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.23027127 0.00110173 0.00117340 0.00000129 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18226382 0.00084602 0.00070477 0.00000060 VJTIM 2 Mu2.0013 In2.008 In1.015 0.01403845 0.00071978 -0.00005862 -0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.015 0.13631681 -0.00009637 0.00009419 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.22188036 0.00011002 -0.00010579 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.86897197 -0.00006673 -0.00008029 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.63470037 0.00026334 0.00021361 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.63205315 0.00000668 0.00005124 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58614857 -0.00000553 0.00006009 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.54121553 -0.00005173 -0.00003412 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.49157270 -0.00083343 -0.00079891 0.00000067 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31704444 0.00026126 0.00026226 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.31038235 0.00041985 0.00037681 0.00000016 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26854134 -0.00079733 -0.00090618 0.00000072 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26238858 -0.00137885 -0.00152525 0.00000210 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.26186078 -0.00105471 -0.00122432 0.00000129 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21385333 0.00299841 0.00265041 0.00000795 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.01755106 0.00071031 0.00005681 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.016 0.10472731 -0.00023451 0.00019266 -0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.016 0.19029085 0.00009015 -0.00014179 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 0.27024012 0.00079382 -0.00076864 -0.00000061 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.88139686 -0.00147334 -0.00128184 0.00000189 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64712525 0.00003044 0.00004134 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.64447803 0.00116906 0.00121642 0.00000142 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59857345 -0.00012324 -0.00023516 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.55364041 -0.00014531 -0.00007643 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.50399758 -0.00047698 -0.00061247 0.00000029 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.32946932 -0.00017215 -0.00012896 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.32280723 -0.00001954 0.00001004 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.28096622 -0.00083789 -0.00088622 0.00000074 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27481346 -0.00059668 -0.00070174 0.00000042 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27428566 -0.00116936 -0.00120567 0.00000141 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22627821 -0.00406787 -0.00369886 0.00001505 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.02997594 0.00031134 0.00003632 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.017 0.09230243 -0.00005118 0.00004621 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.17786597 -0.00010573 0.00007638 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.25781524 0.00030644 -0.00030681 -0.00000009 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.05589639 -0.00001822 0.00000225 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17837522 -0.00008020 0.00006593 -0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 0.18102244 -0.00052433 0.00048263 -0.00000025 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22692702 0.00040691 -0.00038192 -0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27186006 -0.00012511 0.00010803 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.07950879 -0.00009743 -0.00005897 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15476281 0.00001322 -0.00003074 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.15741004 -0.00061528 0.00038829 -0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20331461 -0.00004434 0.00004318 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24824765 -0.00016739 0.00017000 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29789048 0.00043208 -0.00044303 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.64139870 0.00035736 0.00035793 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40712710 -0.00005567 -0.00004620 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.40447987 0.00181617 0.00195825 0.00000356 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35857530 -0.00060595 -0.00071298 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31364226 0.00016367 0.00019232 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26399942 -0.00057311 -0.00061539 0.00000035 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.08947117 -0.00073875 -0.00034600 0.00000026 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08280908 0.00060015 0.00026928 0.00000016 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04096807 -0.00054294 -0.00011693 0.00000006 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03481530 0.00089847 0.00017066 0.00000015 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03428751 -0.00046480 -0.00008688 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.009 0.01371994 0.00036649 -0.00002609 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 0.21002221 -0.00207966 0.00202012 -0.00000420 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.71742640 -0.00036932 -0.00033201 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48315480 0.00024279 0.00024820 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.48050757 -0.00125374 -0.00125356 0.00000157 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43460300 -0.00056463 -0.00069182 0.00000039 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.38966996 0.00007485 0.00002264 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.34002712 0.00034046 0.00035498 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.16549886 0.00069970 0.00049517 0.00000035 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.15883678 -0.00007957 -0.00008526 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.11699577 0.00005656 0.00003061 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.11084300 -0.00047515 -0.00025247 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.11031520 -0.00033114 -0.00017720 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.06230776 -0.00041554 -0.00014222 0.00000006 VJTIM 2 Mu2.0013 In2.009 In1.010 0.13399452 0.00031137 -0.00024677 -0.00000008 VJTIM 2 Mu2.0014 In2.009 In1.010 0.25627288 -0.00029164 0.00034498 -0.00000010 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.73075312 0.00137185 0.00119994 0.00000165 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49648151 -0.00010230 -0.00013159 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.49383429 0.00009557 0.00007303 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44792971 -0.00013190 -0.00012551 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40299668 0.00006008 0.00009779 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35335384 -0.00082417 -0.00091473 0.00000075 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.17882558 0.00016978 0.00014339 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17216349 0.00059646 0.00042237 0.00000025 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.13032249 -0.00025148 -0.00015366 0.00000004 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.12416972 0.00114439 0.00068876 0.00000079 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12364192 -0.00034182 -0.00021932 0.00000007 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.07563447 0.00066576 0.00026283 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.011 0.12066780 0.00060141 -0.00037163 -0.00000022 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24294616 0.00016801 -0.00015831 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.80100857 0.00089699 0.00065543 0.00000059 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56673696 0.00001658 0.00009106 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.56408974 -0.00109369 -0.00107902 0.00000118 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51818516 -0.00041625 -0.00045550 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47325212 -0.00023096 -0.00021822 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42360929 -0.00010568 -0.00010790 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.24908103 0.00064308 0.00059048 0.00000038 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24241894 0.00002456 -0.00002020 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20057793 -0.00010186 -0.00009262 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.19442517 0.00008290 0.00006325 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19389737 -0.00049564 -0.00041668 0.00000021 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.14588992 0.00004333 0.00002409 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.05041235 0.00232714 -0.00064932 -0.00000151 VJTIM 2 Mu2.0014 In2.009 In1.012 0.17269072 0.00010841 -0.00008446 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.25825426 0.00003426 -0.00000315 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.81183753 -0.00089605 -0.00066805 0.00000060 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57756592 0.00028152 0.00031069 0.00000009 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.57491870 0.00172967 0.00176299 0.00000305 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52901412 -0.00019072 -0.00024370 0.00000005 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48408108 0.00003123 -0.00003665 0.00000000 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0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.016 0.28994299 0.00013267 -0.00018988 -0.00000003 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.016 0.29930434 -0.00001840 0.00003078 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.010 0.29053110 -0.00047775 0.00059927 -0.00000029 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.011 0.27720438 -0.00090508 0.00112553 -0.00000102 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.012 0.20694894 0.00011199 -0.00014434 -0.00000002 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.012 0.23247496 0.00048284 -0.00054898 -0.00000027 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.012 0.24409980 -0.00006640 0.00008101 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.012 0.26489022 0.00011645 -0.00017439 -0.00000002 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.012 0.27444336 0.00031607 -0.00040031 -0.00000013 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.013 0.19611998 0.00016031 -0.00016587 -0.00000003 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.013 0.22164599 0.00001553 -0.00002558 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.017 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In1.016 0.15627043 0.00011560 -0.00009555 -0.00000001 VJAIP 1 Mu1.0001 Se1.027 In1.017 In1.016 0.17706085 0.00032773 -0.00033753 -0.00000011 VJAIP 1 Mu1.0001 Se1.028 In1.017 In1.016 0.18661399 0.00018555 -0.00016895 -0.00000003 VJAIP 1 Mu1.0001 Se1.029 In1.017 In1.016 0.21375373 -0.00021673 0.00018673 -0.00000004 VJAIP 1 Mu1.0001 Se1.030 In1.017 In1.016 0.22952060 -0.00014115 0.00015022 -0.00000002 VJAIP 1 Mu1.0001 Se1.031 In1.017 In1.016 0.24095712 -0.00020534 0.00028124 -0.00000006 VJAIP 1 Mu1.0001 Se1.032 In1.017 In1.016 0.26235201 -0.00012269 0.00010782 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In1.017 In1.016 0.27751811 0.00049831 -0.00075995 -0.00000038 VJAIP 1 Mu1.0001 Se1.034 In1.017 In1.016 0.28687946 -0.00041120 0.00048544 -0.00000020 VJAIP 1 Mu1.0001 Se1.035 In1.017 In1.016 0.29483782 0.00067577 -0.00088457 -0.00000060 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.017 0.10669468 -0.00034367 0.00020557 -0.00000007 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.017 0.13222070 0.00028590 -0.00026000 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In2.005 0.29439768 0.00010288 -0.00013347 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.006 0.24222264 -0.00025489 0.00030062 -0.00000008 VJAIP 1 Mu1.0001 Se1.025 In2.006 In2.006 0.26774866 -0.00001801 0.00002018 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.006 In2.006 0.27937351 0.00026070 -0.00034304 -0.00000009 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.005 0.28877112 -0.00003096 0.00005029 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.006 0.23659609 0.00057205 -0.00068870 -0.00000039 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26212211 0.00001992 -0.00001101 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27374695 -0.00038350 0.00049559 -0.00000019 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29453738 -0.00077163 0.00100442 -0.00000078 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.007 0.23096954 -0.00039732 0.00047553 -0.00000019 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.007 0.25649556 -0.00020660 0.00023544 -0.00000005 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.007 0.26812040 0.00020137 -0.00025631 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In2.007 0.19174732 0.00011254 -0.00012338 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21727334 -0.00001899 0.00002100 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.007 0.22889818 0.00001022 -0.00000486 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.007 0.24968861 -0.00013664 0.00017093 -0.00000002 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.007 0.25924175 -0.00011995 0.00014586 -0.00000002 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28638148 0.00004303 -0.00005847 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.008 0.15252510 -0.00000115 0.00000116 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.008 0.17805112 -0.00000097 0.00000072 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.008 0.18967596 0.00001382 -0.00001535 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.008 0.21046639 -0.00000819 0.00000857 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.008 0.22001953 0.00000521 -0.00000234 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.008 0.24715926 0.00001608 -0.00002210 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.008 In2.008 0.26292614 0.00001681 -0.00002617 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In2.008 In2.008 0.27436266 0.00001097 -0.00001448 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In2.008 In2.008 0.29575754 -0.00001908 0.00002841 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.005 0.22968294 0.00000113 0.00000481 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25520896 0.00001338 -0.00001535 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26683381 0.00029056 -0.00034299 -0.00000010 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28762423 0.00008061 -0.00010329 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29717737 -0.00010064 0.00010884 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.006 0.17750791 -0.00041479 0.00041501 -0.00000017 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20303393 0.00000713 -0.00000547 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21465877 0.00019941 -0.00024636 -0.00000005 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23544919 0.00060741 -0.00072038 -0.00000044 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24500233 0.00044222 -0.00050311 -0.00000022 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27214207 -0.00029044 0.00036475 -0.00000011 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.006 0.28790894 0.00046507 -0.00059654 -0.00000028 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.006 0.29934547 0.00011681 -0.00017296 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17188135 0.00031989 -0.00031583 -0.00000010 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19740737 -0.00003087 0.00004537 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.007 0.20903222 0.00060639 -0.00066146 -0.00000040 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.007 0.22982264 -0.00050671 0.00060335 -0.00000031 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.007 0.23937578 -0.00100215 0.00120319 -0.00000121 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26651552 0.00016760 -0.00021828 -0.00000004 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28228239 -0.00062528 0.00081155 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In2.009 0.11279317 -0.00000842 0.00000412 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.13831919 0.00031942 -0.00026487 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.14994404 -0.00124460 0.00109756 -0.00000137 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.17073446 0.00010873 -0.00010494 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.18028760 0.00094829 -0.00096177 -0.00000091 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.20742734 -0.00007933 0.00008426 -0.00000001 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22319421 0.00053756 -0.00060857 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.23463073 0.00232332 -0.00271367 -0.00000630 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.25602562 0.00000642 -0.00000696 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.27119171 -0.00012534 0.00014879 -0.00000002 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.28055307 0.00188672 -0.00236467 -0.00000446 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.28851143 0.00109563 -0.00142918 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0.00002295 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.28745896 0.00026749 -0.00034053 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.21871859 -0.00003066 0.00001658 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.24424460 0.00002462 -0.00005404 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.25586945 0.00020189 -0.00025712 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.27665987 0.00011446 -0.00013657 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.28621301 -0.00015777 0.00016863 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.20629371 -0.00006571 0.00005898 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23181972 0.00008055 -0.00011394 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.24344457 -0.00005192 0.00003555 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.26423499 0.00013158 -0.00017220 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.27378813 0.00007231 -0.00010635 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 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In2.009 In1.011 0.28222377 -0.00015698 0.00019806 -0.00000003 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29799064 0.00015075 -0.00019430 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.012 0.11733416 0.00012637 -0.00009418 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14286018 0.00011154 -0.00008693 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15448502 0.00045068 -0.00041869 -0.00000019 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17527544 -0.00007551 0.00006705 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18482858 0.00026608 -0.00025610 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21196832 0.00001051 -0.00000905 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22773519 0.00000434 0.00000991 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23917172 0.00008504 -0.00011002 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26056660 -0.00014747 0.00015768 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.012 0.27573270 0.00001543 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Se1.032 In2.009 In1.013 0.24973764 0.00006877 -0.00006067 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26490374 -0.00078915 0.00099504 -0.00000079 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27426509 0.00064128 -0.00077262 -0.00000050 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28222345 -0.00053535 0.00069674 -0.00000037 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28752523 -0.00031511 0.00043328 -0.00000014 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07383847 -0.00012178 0.00005659 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09936449 0.00039822 -0.00024974 -0.00000010 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11098933 -0.00065991 0.00045812 -0.00000030 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13177976 0.00028177 -0.00022210 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14133290 0.00050731 -0.00043774 -0.00000022 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.16847263 -0.00019352 0.00018550 -0.00000004 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18423951 0.00065551 -0.00066039 -0.00000043 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.19567603 0.00142016 -0.00151064 -0.00000215 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.21707091 0.00005551 -0.00003374 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23223701 0.00006549 -0.00006981 0.00000000 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24159837 0.00116940 -0.00138752 -0.00000162 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.24955673 0.00090084 -0.00109253 -0.00000098 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25485851 -0.00013796 0.00023637 -0.00000003 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27037714 0.00113628 -0.00140235 -0.00000159 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28257140 -0.00077355 0.00099018 -0.00000077 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.28752176 -0.00043576 0.00055414 -0.00000024 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06109429 -0.00002123 0.00000795 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08662031 -0.00023750 0.00013451 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09824515 0.00081055 -0.00050743 -0.00000041 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11903558 -0.00002993 0.00001486 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12858872 -0.00014281 0.00011475 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15572845 0.00003011 -0.00002314 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17149533 -0.00030240 0.00030072 -0.00000009 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18293185 -0.00097204 0.00098614 -0.00000096 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20432673 0.00005593 -0.00008596 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21949283 0.00017870 -0.00020828 -0.00000004 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22885419 -0.00130720 0.00150971 -0.00000197 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23681254 -0.00041597 0.00049282 -0.00000021 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24211433 -0.00042684 0.00045361 -0.00000019 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.25763295 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Mu2.0001 Se1.031 In2.009 In1.016 0.15134234 -0.00082354 0.00074416 -0.00000061 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17273723 -0.00018793 0.00017151 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18790332 0.00030476 -0.00033818 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19726468 -0.00110863 0.00118564 -0.00000131 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20522304 -0.00011360 0.00015623 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21052482 -0.00027843 0.00024998 -0.00000007 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22604345 -0.00036578 0.00043141 -0.00000016 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23823772 0.00033753 -0.00038743 -0.00000013 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24318808 0.00021080 -0.00026617 -0.00000006 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26823859 -0.00071999 0.00089700 -0.00000065 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.27933445 0.00067996 -0.00087595 -0.00000060 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.01707990 -0.00010397 0.00001091 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.27357903 -0.00006289 0.00008323 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04260592 0.00007568 -0.00002288 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.29910505 0.00028364 -0.00037339 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.05423077 -0.00002760 0.00000124 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.07502119 0.00020531 -0.00010261 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.08457433 0.00049175 -0.00026909 -0.00000013 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11171407 -0.00012070 0.00007819 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.12748094 0.00028079 -0.00021719 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.13891746 0.00047472 -0.00039600 -0.00000019 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16031235 0.00000436 -0.00001474 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17547844 0.00026323 -0.00028779 -0.00000008 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18483980 -0.00000935 0.00002533 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19279816 0.00049146 -0.00051260 -0.00000025 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19809994 -0.00003820 0.00006439 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21361857 0.00041425 -0.00044421 -0.00000018 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22581284 -0.00029807 0.00034029 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23076320 -0.00024184 0.00026505 -0.00000006 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25581370 0.00008227 -0.00007750 -0.00000001 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26690957 0.00017877 -0.00022582 -0.00000004 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29357286 -0.00004189 0.00003951 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25209662 -0.00020059 0.00028316 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28188131 -0.00017895 0.00025080 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24126766 0.00012327 -0.00013316 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27105235 -0.00003925 0.00006409 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23043869 -0.00025242 0.00030439 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26022338 -0.00036681 0.00046724 -0.00000017 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29218309 -0.00023058 0.00030135 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.27885638 0.00007983 -0.00011541 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.20860093 0.00020141 -0.00022953 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23838562 0.00009075 -0.00010531 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.28852105 0.00019953 -0.00027396 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.19777197 0.00014090 -0.00015770 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.22755666 -0.00023236 0.00027733 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.27769208 -0.00023815 0.00029448 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.16510524 0.00033624 -0.00032078 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19488993 -0.00010531 0.00012005 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.24502536 -0.00043269 0.00052487 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27242568 0.00021660 -0.00028570 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.29823148 -0.00027827 0.00035070 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.27943891 0.00022251 -0.00028983 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.26611220 -0.00022466 0.00029173 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29589689 -0.00007224 0.00011283 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19585675 -0.00018688 0.00020191 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22564144 -0.00013677 0.00016855 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27577686 -0.00020509 0.00027544 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18502779 0.00019200 -0.00019772 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21481248 0.00036744 -0.00042426 -0.00000016 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26494790 0.00026639 -0.00033248 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29234822 0.00012918 -0.00017876 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15236106 -0.00024835 0.00022345 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18214575 0.00022097 -0.00023648 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23228118 0.00049324 -0.00058207 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25968149 -0.00018352 0.00023087 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.28548730 0.00019942 -0.00024454 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.29446322 0.00063105 -0.00081630 -0.00000052 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.29937386 0.00005507 -0.00008830 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.13961688 -0.00003019 0.00002966 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.16940157 -0.00030889 0.00030721 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.21953700 -0.00042435 0.00049392 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.24693731 -0.00002821 0.00004046 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.27274311 0.00003063 -0.00004069 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.28171903 -0.00026013 0.00033250 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.28662968 -0.00014662 0.00019525 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.24784941 0.00015999 -0.00020082 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.27763410 -0.00008378 0.00009515 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.23452269 -0.00015215 0.00019649 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26430738 -0.00007489 0.00011119 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.16426724 -0.00014490 0.00013897 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.19405193 -0.00014648 0.00016530 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.24418736 -0.00015904 0.00020330 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27158768 0.00016715 -0.00022230 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.29739348 0.00018441 -0.00024679 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15343828 0.00020496 -0.00018547 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18322297 0.00036726 -0.00038004 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23335840 0.00016327 -0.00019719 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26075871 0.00007254 -0.00009676 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28656452 -0.00032507 0.00041924 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29554044 0.00004802 -0.00006067 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12077156 -0.00016231 0.00011902 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15055625 0.00026139 -0.00023873 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20069167 0.00034350 -0.00037551 -0.00000013 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22809199 -0.00019821 0.00022524 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25389779 0.00007176 -0.00007931 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26287371 0.00041699 -0.00052433 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26778435 -0.00006897 0.00007419 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29134679 0.00061105 -0.00079312 -0.00000048 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10802738 -0.00008024 0.00005915 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13781207 -0.00040839 0.00034694 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18794749 -0.00041455 0.00044463 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21534781 0.00004278 -0.00004006 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24115361 0.00012573 -0.00015386 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25012953 -0.00021955 0.00027160 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25504017 0.00002745 -0.00001983 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27860261 -0.00060935 0.00078106 -0.00000048 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29843007 0.00038005 -0.00048821 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.07643787 -0.00007158 0.00003924 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.10622256 -0.00027510 0.00018948 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.15635798 -0.00022481 0.00021492 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.18375830 0.00006898 -0.00006655 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.20956410 0.00012512 -0.00014617 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.21854002 -0.00008519 0.00009982 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.22345066 0.00009223 -0.00010071 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.24701311 -0.00036346 0.00044654 -0.00000016 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.26684057 0.00024663 -0.00030909 -0.00000008 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.27406727 -0.00011092 0.00014238 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23542453 -0.00006841 0.00007842 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26520921 -0.00003055 0.00003656 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22209781 -0.00005581 0.00007330 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25188250 -0.00011278 0.00014259 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15184236 0.00006413 -0.00005587 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18162705 -0.00005763 0.00006973 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23176248 0.00001769 -0.00002133 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25916280 0.00005369 -0.00007916 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28496860 -0.00011515 0.00013861 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29394452 0.00002323 -0.00003591 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29885516 -0.00010638 0.00014664 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14101340 0.00025931 -0.00022770 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17079809 0.00015153 -0.00015091 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22093352 -0.00006936 0.00006979 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24833383 0.00006121 -0.00007819 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27413964 -0.00041600 0.00053643 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28311555 -0.00024534 0.00031886 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28802620 0.00006611 -0.00007512 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10834668 0.00018894 -0.00013177 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13813137 0.00012266 -0.00010047 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18826679 -0.00019102 0.00019378 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21566711 0.00006092 -0.00008205 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24147291 -0.00024287 0.00028929 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25044883 -0.00029609 0.00034967 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25535947 0.00014634 -0.00016350 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27892191 0.00006369 -0.00008434 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29874937 0.00033237 -0.00041348 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09560249 -0.00017218 0.00010942 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12538718 -0.00018660 0.00014635 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17552261 0.00011551 -0.00010603 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20292293 -0.00002707 0.00003531 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22872873 0.00024181 -0.00028527 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23770465 0.00027963 -0.00032776 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24261529 -0.00014735 0.00016178 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26617773 -0.00015928 0.00020371 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28600519 -0.00033664 0.00041599 -0.00000014 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29323189 -0.00036414 0.00048070 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06401299 -0.00013296 0.00005846 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09379768 -0.00015182 0.00009699 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14393310 0.00007240 -0.00005626 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17133342 -0.00001341 0.00001018 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19713922 0.00018512 -0.00020813 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20611514 0.00020375 -0.00022530 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21102578 -0.00013518 0.00014357 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23458823 -0.00012558 0.00015890 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25441568 -0.00026329 0.00031881 -0.00000008 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26164239 -0.00026976 0.00034333 -0.00000009 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29948977 -0.00009089 0.00010517 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.05158811 0.00001724 -0.00000506 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.08137280 -0.00001149 0.00000977 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.13150822 -0.00007479 0.00006086 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.15890854 0.00002413 -0.00002954 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.18471434 -0.00002479 0.00001665 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.19369026 -0.00004112 0.00003656 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.19860090 0.00001969 -0.00001789 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.22216334 -0.00001107 0.00001500 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.24199080 0.00005989 -0.00006543 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.24921751 0.00006212 -0.00007065 0.00000000 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.28706489 0.00004652 -0.00006177 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.29383061 0.00005113 -0.00006128 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29146614 0.00011896 -0.00010793 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.23929110 0.00086359 -0.00107710 -0.00000093 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26907579 0.00001686 -0.00009029 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.18711607 -0.00037226 0.00039709 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.21690076 -0.00083575 0.00096061 -0.00000080 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.26703618 -0.00139420 0.00191996 -0.00000268 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.29443650 0.00045986 -0.00067310 -0.00000031 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23366455 0.00084793 -0.00100466 -0.00000085 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26344924 -0.00009283 0.00009360 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18148952 0.00128874 -0.00131610 -0.00000170 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21127421 -0.00018024 0.00023956 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26140963 -0.00105496 0.00124272 -0.00000131 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28880995 0.00080609 -0.00113881 -0.00000092 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17586296 0.00048519 -0.00045310 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20564765 -0.00072603 0.00084312 -0.00000061 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25578308 -0.00115023 0.00138782 -0.00000160 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28318340 0.00030975 -0.00046622 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26676636 -0.00016412 0.00015320 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29655105 0.00016443 -0.00027368 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19444233 0.00061253 -0.00066449 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22422702 -0.00007515 0.00005597 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27436245 -0.00036868 0.00055545 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14226730 0.00029501 -0.00023534 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17205199 -0.00057199 0.00059788 -0.00000034 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22218741 -0.00101387 0.00129876 -0.00000132 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24958773 0.00037020 -0.00047274 -0.00000018 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27539353 -0.00088223 0.00107946 -0.00000095 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28436945 0.00036401 -0.00047584 -0.00000017 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28928009 0.00055327 -0.00060577 -0.00000034 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13664074 0.00072244 -0.00058525 -0.00000042 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16642543 -0.00041902 0.00043299 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21656086 -0.00096513 0.00107765 -0.00000104 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24396118 0.00041205 -0.00054116 -0.00000022 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26976698 -0.00158647 0.00196242 -0.00000311 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27874290 0.00025324 -0.00032158 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28365354 0.00041706 -0.00045303 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09741853 0.00021951 -0.00012211 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12720322 -0.00024908 0.00020951 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17733864 -0.00061844 0.00067773 -0.00000042 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.20473896 0.00008348 -0.00008093 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.23054476 -0.00062181 0.00071163 -0.00000044 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.23952068 0.00015481 -0.00018877 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.24443132 0.00037953 -0.00039531 -0.00000015 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.26799376 -0.00006108 0.00007900 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.28782122 -0.00039465 0.00049977 -0.00000020 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.29504792 0.00044251 -0.00058197 -0.00000026 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24690040 -0.00034600 0.00042568 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27668509 0.00028891 -0.00031357 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17457637 0.00012391 -0.00010960 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20436106 -0.00017637 0.00018780 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25449648 -0.00022458 0.00023585 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28189680 0.00005211 -0.00006961 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12240133 0.00086741 -0.00066987 -0.00000058 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15218602 0.00016573 -0.00015621 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20232145 -0.00047711 0.00045532 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22972176 0.00016337 -0.00017171 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25552757 -0.00173024 0.00212496 -0.00000368 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26450349 0.00073972 -0.00090860 -0.00000067 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26941413 0.00020732 -0.00024595 -0.00000005 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29297657 -0.00002465 0.00006593 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11677478 0.00042006 -0.00029944 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14655947 -0.00100602 0.00086390 -0.00000087 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19669489 -0.00142888 0.00153180 -0.00000219 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22409521 0.00022073 -0.00020369 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24990101 -0.00111838 0.00132936 -0.00000149 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25887693 0.00061031 -0.00072308 -0.00000044 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26378757 0.00046573 -0.00051895 -0.00000024 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28735002 -0.00153208 0.00195004 -0.00000299 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07755256 0.00060223 -0.00030836 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10733725 -0.00026115 0.00016780 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15747268 -0.00081152 0.00070550 -0.00000057 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18487299 0.00024928 -0.00024491 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21067880 -0.00120706 0.00133316 -0.00000161 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21965471 0.00024420 -0.00027887 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22456536 0.00053336 -0.00057659 -0.00000031 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24812780 -0.00061519 0.00074630 -0.00000046 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26795526 -0.00067593 0.00084389 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27518196 0.00079761 -0.00100178 -0.00000080 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.05768660 0.00109817 -0.00041197 -0.00000045 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.08747129 -0.00082388 0.00046306 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.13760671 -0.00138603 0.00113870 -0.00000158 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.16500703 0.00072382 -0.00068369 -0.00000049 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19081283 -0.00125127 0.00127717 -0.00000160 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.19978875 -0.00090667 0.00096524 -0.00000088 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20469939 0.00054648 -0.00052735 -0.00000029 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.22826183 -0.00162234 0.00185915 -0.00000302 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.24808929 0.00043503 -0.00050227 -0.00000022 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.25531600 0.00167853 -0.00204702 -0.00000344 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.29316338 0.00074124 -0.00092706 -0.00000069 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.29992910 0.00075459 -0.00097542 -0.00000074 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.29637423 0.00012422 -0.00016855 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.26370751 -0.00020639 0.00027370 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.28923352 -0.00036775 0.00048866 -0.00000018 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.25287854 -0.00022060 0.00026241 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.27840456 -0.00028082 0.00037784 -0.00000011 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.29002941 0.00147963 -0.00186823 -0.00000276 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.25096332 0.00007347 -0.00010039 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.27648934 0.00036020 -0.00047163 -0.00000017 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.28811419 -0.00000610 0.00000839 0.00000000 VJAIM 1 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Mu1.0001 Se1.027 In1.017 In1.013 0.25406126 -0.00008255 0.00015286 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.013 0.26361440 -0.00012378 0.00018366 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.013 0.29075414 -0.00005217 0.00004804 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.014 0.16345325 -0.00013067 0.00008906 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.014 0.18897927 -0.00024837 0.00026042 -0.00000006 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.014 0.20060411 0.00005509 -0.00003645 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.014 0.22139454 0.00016333 -0.00024946 -0.00000004 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.014 0.23094768 0.00053100 -0.00059797 -0.00000032 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.25808741 0.00002129 -0.00006262 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.27385429 0.00005826 -0.00003149 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.28529081 -0.00025948 0.00040006 -0.00000010 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.15070907 0.00029009 -0.00024058 -0.00000007 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.17623509 0.00009282 -0.00005939 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.18785993 -0.00029151 0.00029715 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.20865036 -0.00062287 0.00069299 -0.00000043 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.21820350 -0.00027154 0.00028991 -0.00000008 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.24534323 0.00036186 -0.00038906 -0.00000014 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.26111011 -0.00026837 0.00035891 -0.00000010 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.27254663 0.00042287 -0.00057968 -0.00000025 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.015 0.29394151 -0.00016252 0.00028107 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.11911956 0.00011816 -0.00005716 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.016 0.14464558 -0.00010819 0.00010343 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.016 0.15627043 -0.00031713 0.00026883 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.016 0.17706085 -0.00004722 0.00010557 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.016 0.18661399 0.00010663 -0.00011852 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.016 0.21375373 -0.00000160 0.00003001 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.016 0.22952060 -0.00026452 0.00028321 -0.00000007 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.016 0.24095712 0.00037044 -0.00050563 -0.00000019 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.016 0.26235201 0.00012116 -0.00004335 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.017 In1.016 0.27751811 -0.00051444 0.00081121 -0.00000042 VJAIM 1 Mu1.0001 Se1.034 In1.017 In1.016 0.28687946 0.00065675 -0.00076313 -0.00000050 VJAIM 1 Mu1.0001 Se1.035 In1.017 In1.016 0.29483782 -0.00030176 0.00048049 -0.00000014 VJAIM 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29439768 0.00006452 -0.00006980 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.005 0.28877112 -0.00013757 0.00019365 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.006 0.23659609 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Se1.029 In2.008 In2.006 0.29200804 0.00001680 -0.00002735 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19174732 0.00007671 -0.00007388 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.21727334 -0.00002095 0.00000791 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.22889818 0.00005364 -0.00005192 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.007 0.24968861 -0.00009746 0.00010583 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.007 0.25924175 -0.00015875 0.00019540 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.008 In2.007 0.28638148 0.00002495 -0.00002483 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.005 0.22968294 0.00005618 -0.00007417 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25520896 -0.00018043 0.00021783 -0.00000004 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.005 0.26683381 -0.00028097 0.00038610 -0.00000011 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.005 0.28762423 -0.00029310 0.00038107 -0.00000011 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29717737 0.00003703 -0.00007666 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.006 0.17750791 0.00069955 -0.00069555 -0.00000049 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20303393 0.00015453 -0.00016643 -0.00000003 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.006 0.21465877 -0.00093895 0.00104023 -0.00000098 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.006 0.23544919 -0.00092413 0.00106809 -0.00000099 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.006 0.24500233 -0.00022192 0.00029265 -0.00000006 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27214207 0.00044824 -0.00055349 -0.00000025 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.006 0.28790894 -0.00047399 0.00060578 -0.00000029 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.006 0.29934547 0.00122223 -0.00156283 -0.00000191 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17188135 -0.00046634 0.00045813 -0.00000021 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.19740737 -0.00059186 0.00062969 -0.00000037 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.007 0.20903222 0.00138562 -0.00151815 -0.00000210 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.007 0.22982264 0.00053559 -0.00061853 -0.00000033 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.007 0.23937578 -0.00007998 0.00007199 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.007 0.26651552 -0.00008508 0.00010771 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28228239 -0.00005635 0.00006861 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29371892 -0.00110311 0.00143390 -0.00000158 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.13265914 0.00013440 -0.00010684 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.15818515 -0.00003451 0.00002007 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.16981000 -0.00001430 0.00002745 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19060042 -0.00015580 0.00015745 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20015356 -0.00017746 0.00018973 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.008 0.22729330 0.00004396 -0.00004564 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.008 0.24306017 -0.00023661 0.00026244 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.008 0.25449670 0.00031128 -0.00039634 -0.00000012 VJAIM 1 Mu1.0001 Se1.032 In2.009 In2.008 0.27589158 0.00009828 -0.00011923 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In2.009 In2.008 0.29105768 -0.00039349 0.00050986 -0.00000020 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.27661603 -0.00008960 0.00012516 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.26419115 -0.00061032 0.00079189 -0.00000048 VJAIM 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29397584 -0.00031378 0.00048184 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.26877468 0.00073407 -0.00088535 -0.00000065 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.014 0.29855937 0.00110468 -0.00139036 -0.00000154 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.25603050 -0.00037307 0.00044514 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.28581519 -0.00033303 0.00039714 -0.00000013 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.22444099 0.00014507 -0.00016871 -0.00000002 VJAIM 1 Mu1.0001 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0.00030748 -0.00041747 -0.00000013 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.20638956 -0.00041356 0.00042920 -0.00000018 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.23617425 0.00007202 -0.00015476 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.28630968 -0.00093950 0.00121812 -0.00000114 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.26742160 0.00015221 -0.00017672 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.29720629 -0.00006253 0.00006916 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.25659263 0.00011921 -0.00014774 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.28637732 -0.00016168 0.00021383 -0.00000003 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.22392591 0.00005270 -0.00004800 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.25371060 0.00031569 -0.00036949 -0.00000012 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.21118173 0.00004996 -0.00004725 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24096642 -0.00027440 0.00033637 -0.00000009 VJAIM 1 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0.00040293 -0.00042901 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.013 0.26651136 0.00086304 -0.00109599 -0.00000095 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.20405995 0.00001071 -0.00000926 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23384463 -0.00047351 0.00052320 -0.00000025 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28398006 -0.00010083 0.00014532 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.19131576 -0.00013816 0.00013661 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22110045 -0.00057323 0.00065189 -0.00000037 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27123588 -0.00071819 0.00089395 -0.00000064 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.015 0.29863620 -0.00013888 0.00016056 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.15972626 -0.00004980 0.00005127 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.016 0.18951095 -0.00087141 0.00089199 -0.00000078 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.23964637 -0.00061041 0.00074781 -0.00000046 VJAIM 1 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Mu2.0001 Se1.026 In2.007 In1.016 0.12574383 -0.00005299 0.00006760 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.016 0.14653425 0.00033802 -0.00032027 -0.00000011 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.016 0.15608739 -0.00017141 0.00017302 -0.00000003 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.016 0.18322713 -0.00005645 0.00003172 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.016 0.19899400 0.00036432 -0.00036928 -0.00000013 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.016 0.21043053 0.00047081 -0.00052028 -0.00000024 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.016 0.23182541 0.00042245 -0.00055529 -0.00000023 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.016 0.24699151 0.00050843 -0.00070689 -0.00000036 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.016 0.25635286 0.00039201 -0.00056412 -0.00000022 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.016 0.26431122 0.00080137 -0.00106310 -0.00000085 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.016 0.26961300 0.00019871 -0.00022087 -0.00000004 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.016 0.28513163 0.00014223 -0.00025211 -0.00000004 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.016 0.29732590 0.00014938 -0.00018128 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.017 0.07616809 0.00001459 -0.00001532 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.017 0.10169410 0.00005078 -0.00003581 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.017 0.11331895 -0.00006472 0.00005009 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.017 0.13410937 -0.00003121 0.00001314 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.017 0.14366251 -0.00049207 0.00042544 -0.00000021 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.017 0.17080225 0.00005095 -0.00006137 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.017 0.18656912 0.00002086 -0.00001571 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.017 0.19800565 -0.00035871 0.00037902 -0.00000014 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.017 0.21940053 0.00003157 -0.00005018 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.017 0.23456663 -0.00000930 -0.00003975 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.017 0.24392798 0.00026684 -0.00033701 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.017 0.25188634 -0.00013948 0.00015108 -0.00000002 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.017 0.25718812 0.00010137 -0.00011482 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.017 0.27270675 -0.00008885 0.00008016 -0.00000001 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.017 0.28490102 0.00029559 -0.00035613 -0.00000011 VJAIM 2 Mu2.0001 Se1.039 In2.007 In1.017 0.28985138 -0.00018746 0.00020477 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.009 0.29680998 0.00023626 -0.00032375 -0.00000008 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.010 0.22078228 -0.00055610 0.00064314 -0.00000036 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.010 0.24630830 0.00017464 -0.00021638 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.010 0.25793315 -0.00041024 0.00051332 -0.00000021 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.010 0.27872357 0.00022014 -0.00030553 -0.00000007 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.010 0.28827671 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Mu2.0001 Se1.030 In2.008 In1.012 0.24760116 0.00035230 -0.00043776 -0.00000015 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.012 0.25903768 -0.00024409 0.00030674 -0.00000007 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.012 0.28043257 0.00027938 -0.00039756 -0.00000011 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.012 0.29559866 0.00030018 -0.00042069 -0.00000013 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.013 0.12637116 -0.00023399 0.00018019 -0.00000004 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.013 0.15189718 -0.00013809 0.00013585 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.013 0.16352202 -0.00071156 0.00067794 -0.00000048 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.013 0.18431245 0.00020224 -0.00021689 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.013 0.19386559 -0.00035279 0.00038473 -0.00000014 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.013 0.22100532 -0.00003432 0.00003887 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.013 0.23677220 0.00013297 -0.00013951 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.013 0.24820872 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Mu2.0001 Se1.032 In2.008 In1.014 0.23693688 -0.00030960 0.00040667 -0.00000013 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.014 0.25210298 0.00018761 -0.00022324 -0.00000004 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.014 0.26146433 -0.00004168 0.00005985 0.00000000 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.014 0.26942269 -0.00001587 0.00002102 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.014 0.27472447 0.00010308 -0.00013346 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.014 0.29024310 -0.00025612 0.00036972 -0.00000009 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.015 0.08096025 -0.00009265 0.00004594 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.015 0.10648627 0.00010572 -0.00008799 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.015 0.11811112 -0.00012655 0.00009590 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.015 0.13890154 0.00024334 -0.00019270 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.14845468 -0.00029973 0.00026872 -0.00000008 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.17559442 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Mu2.0001 Se1.027 In2.009 In1.011 0.24553089 -0.00031862 0.00039861 -0.00000013 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.011 0.25508403 -0.00041672 0.00048671 -0.00000020 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.011 0.28222377 0.00022546 -0.00027767 -0.00000006 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.011 0.29799064 -0.00042258 0.00056493 -0.00000024 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.012 0.11733416 -0.00020622 0.00015655 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.012 0.14286018 -0.00023299 0.00020457 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.012 0.15448502 -0.00037175 0.00031754 -0.00000012 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.012 0.17527544 0.00015325 -0.00015673 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.012 0.18482858 -0.00059849 0.00062783 -0.00000038 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21196832 -0.00004079 0.00005688 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.012 0.22773519 -0.00007602 0.00008677 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.012 0.23917172 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Mu2.0001 Se1.030 In2.009 In1.013 0.21690623 0.00051838 -0.00060052 -0.00000031 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.013 0.22834276 0.00069158 -0.00079864 -0.00000055 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.013 0.24973764 -0.00022448 0.00024731 -0.00000006 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.013 0.26490374 0.00096318 -0.00122844 -0.00000118 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.013 0.27426509 0.00048579 -0.00061594 -0.00000030 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.013 0.28222345 0.00138116 -0.00177728 -0.00000245 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.013 0.28752523 0.00055802 -0.00070579 -0.00000039 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.014 0.07383847 0.00023129 -0.00011065 -0.00000003 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.014 0.09936449 -0.00025026 0.00015783 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.014 0.11098933 -0.00023853 0.00016554 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13177976 -0.00044365 0.00033783 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14133290 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Mu2.0001 Se1.024 In2.009 In1.015 0.06109429 -0.00001815 0.00000851 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.015 0.08662031 0.00005595 -0.00002352 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.015 0.09824515 0.00004850 -0.00003010 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.015 0.11903558 0.00004650 -0.00003516 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.015 0.12858872 -0.00061526 0.00047222 -0.00000029 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.15572845 0.00000204 0.00000821 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17149533 0.00002762 -0.00001132 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18293185 -0.00056521 0.00056482 -0.00000032 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.015 0.20432673 -0.00000847 0.00001971 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.015 0.21949283 -0.00002023 0.00004642 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.22885419 0.00014460 -0.00016137 -0.00000002 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.23681254 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Mu2.0001 Se1.029 In2.009 In1.016 0.12413895 0.00005943 -0.00003926 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.016 0.13990582 -0.00010986 0.00008298 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15134234 -0.00031619 0.00028366 -0.00000009 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.17273723 0.00034383 -0.00029591 -0.00000010 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.18790332 -0.00024411 0.00029466 -0.00000007 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.19726468 0.00022980 -0.00025109 -0.00000006 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.20522304 -0.00044795 0.00048490 -0.00000022 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21052482 0.00033918 -0.00038859 -0.00000013 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.22604345 -0.00054245 0.00067609 -0.00000037 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.23823772 0.00029531 -0.00034540 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24318808 0.00039612 -0.00040385 -0.00000016 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26823859 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Mu2.0001 Se1.032 In2.009 In1.017 0.16031235 -0.00000374 0.00000647 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.17547844 -0.00044579 0.00048141 -0.00000021 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.18483980 0.00020379 -0.00019077 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19279816 -0.00068035 0.00073641 -0.00000050 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.19809994 0.00009585 -0.00009368 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21361857 -0.00045854 0.00054123 -0.00000025 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.22581284 0.00032839 -0.00037975 -0.00000012 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23076320 0.00037522 -0.00041477 -0.00000016 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25581370 0.00002071 -0.00002155 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.26690957 -0.00041074 0.00048896 -0.00000020 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29357286 0.00009391 -0.00009871 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24126766 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Mu2.0001 Se2.015 In1.015 In1.011 0.29589689 -0.00008724 0.00009717 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.19585675 0.00026505 -0.00027572 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22564144 0.00000789 0.00000702 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.27577686 0.00003812 -0.00004530 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.18502779 -0.00025293 0.00025453 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21481248 -0.00006153 0.00007105 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.26494790 0.00018249 -0.00022043 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29234822 -0.00007982 0.00009296 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15236106 0.00038770 -0.00033944 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18214575 0.00023712 -0.00023223 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23228118 -0.00003230 0.00003647 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.25968149 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Mu2.0001 Se2.018 In1.016 In1.012 0.29739348 -0.00026338 0.00033414 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.15343828 -0.00016231 0.00014075 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18322297 0.00003846 -0.00003264 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.23335840 0.00008433 -0.00010853 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26075871 -0.00015661 0.00017710 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.28656452 0.00011781 -0.00015471 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.013 0.29554044 0.00011239 -0.00014857 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12077156 0.00035195 -0.00025510 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15055625 0.00031263 -0.00027174 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20069167 -0.00009526 0.00009253 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.22809199 0.00008338 -0.00009915 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.25389779 -0.00039129 0.00046876 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.26287371 -0.00040522 0.00049881 -0.00000020 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.26778435 -0.00005985 0.00007360 0.00000000 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29134679 0.00023750 -0.00030819 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.10802738 -0.00005489 0.00003706 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.13781207 -0.00012945 0.00010463 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.18794749 0.00006746 -0.00006075 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.21534781 0.00010798 -0.00011568 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.24115361 0.00011960 -0.00014178 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.25012953 0.00008957 -0.00010665 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.25504017 0.00028645 -0.00034450 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.27860261 -0.00010269 0.00012920 -0.00000001 VJAIM 2 Mu2.0001 Se2.022 In1.016 In1.015 0.29843007 0.00011988 -0.00015761 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.23542453 0.00001001 -0.00001160 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26520921 -0.00000798 -0.00000991 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22209781 -0.00008598 0.00008818 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25188250 -0.00010611 0.00012557 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15184236 -0.00005951 0.00004888 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18162705 -0.00013184 0.00014508 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23176248 -0.00001090 0.00001129 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.25916280 0.00008236 -0.00011154 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.28496860 0.00008387 -0.00009570 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.012 0.29394452 0.00003669 -0.00004120 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.012 0.29885516 -0.00006167 0.00009341 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14101340 0.00024280 -0.00020694 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17079809 0.00025443 -0.00023692 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22093352 -0.00015285 0.00016189 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.24833383 0.00008285 -0.00010863 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.27413964 -0.00033893 0.00042888 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.28311555 -0.00043927 0.00056347 -0.00000025 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.28802620 0.00020441 -0.00025439 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.10834668 0.00019012 -0.00012874 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.13813137 0.00030237 -0.00025256 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.18826679 -0.00014755 0.00015418 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.21566711 0.00000401 -0.00000765 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.24147291 -0.00031943 0.00039186 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.25044883 -0.00030481 0.00038030 -0.00000012 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.25535947 0.00018875 -0.00023332 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.27892191 0.00027915 -0.00035861 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.014 0.29874937 0.00041195 -0.00054370 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.09560249 -0.00023335 0.00013957 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.12538718 -0.00034148 0.00025987 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.17552261 0.00017180 -0.00016858 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.20292293 -0.00002093 0.00002305 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.22872873 0.00037345 -0.00043589 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.23770465 0.00037184 -0.00044255 -0.00000016 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.24261529 -0.00025082 0.00029618 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.26617773 -0.00033869 0.00041181 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.28600519 -0.00048949 0.00062760 -0.00000031 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.015 0.29323189 -0.00054098 0.00068766 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.06401299 -0.00019462 0.00007939 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.09379768 -0.00027165 0.00016056 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.14393310 0.00012422 -0.00010482 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.17133342 -0.00001486 0.00001596 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.19713922 0.00029684 -0.00031576 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.20611514 0.00028980 -0.00031814 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.21102578 -0.00017852 0.00020155 -0.00000004 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.23458823 -0.00025759 0.00030025 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.25441568 -0.00035734 0.00044209 -0.00000016 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.26164239 -0.00043328 0.00052311 -0.00000023 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.29948977 -0.00015620 0.00020356 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.23929110 -0.00102606 0.00123856 -0.00000127 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.26907579 -0.00048024 0.00063415 -0.00000030 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23366455 -0.00021725 0.00028616 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26344924 -0.00011403 0.00016816 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18148952 0.00077112 -0.00074289 -0.00000057 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21127421 0.00008862 -0.00002671 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26140963 0.00039105 -0.00052103 -0.00000020 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.28880995 0.00041822 -0.00058304 -0.00000024 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.26676636 0.00013337 -0.00013221 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.29655105 -0.00000064 0.00005001 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19444233 -0.00051007 0.00056693 -0.00000029 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22422702 -0.00032300 0.00038734 -0.00000013 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27436245 -0.00007908 0.00002118 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.14226730 0.00026996 -0.00023555 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17205199 -0.00030150 0.00029004 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.22218741 0.00008674 -0.00011259 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.24958773 -0.00011186 0.00011383 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.27539353 -0.00028900 0.00037595 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.28436945 -0.00007713 0.00009526 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.28928009 0.00016132 -0.00022169 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13664074 -0.00013790 0.00010366 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16642543 0.00007490 -0.00011668 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21656086 -0.00027679 0.00032852 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24396118 -0.00015323 0.00018330 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26976698 0.00009139 -0.00013597 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27874290 0.00006521 -0.00008787 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28365354 0.00069421 -0.00086458 -0.00000060 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.24690040 0.00074929 -0.00091333 -0.00000068 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.27668509 -0.00057953 0.00069893 -0.00000041 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17457637 -0.00000298 0.00001558 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20436106 0.00009760 -0.00012674 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25449648 -0.00023108 0.00029647 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28189680 0.00009537 -0.00010046 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12240133 -0.00077098 0.00055429 -0.00000043 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15218602 -0.00053456 0.00046687 -0.00000025 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20232145 0.00030672 -0.00028665 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.22972176 -0.00024312 0.00028389 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.25552757 0.00098858 -0.00116129 -0.00000115 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.26450349 0.00096635 -0.00120102 -0.00000116 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.26941413 0.00012960 -0.00016961 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29297657 -0.00021457 0.00027469 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11677478 0.00114993 -0.00081123 -0.00000093 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14655947 0.00030904 -0.00025429 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19669489 0.00000397 -0.00000561 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22409521 0.00069176 -0.00078328 -0.00000054 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24990101 -0.00089767 0.00108165 -0.00000097 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25887693 -0.00111624 0.00136793 -0.00000153 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26378757 0.00023479 -0.00029089 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28735002 0.00004995 -0.00006055 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07755256 0.00006569 -0.00003377 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10733725 -0.00026926 0.00017691 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15747268 0.00019244 -0.00016994 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18487299 0.00010673 -0.00010369 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21067880 0.00026764 -0.00029234 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.21965471 0.00009847 -0.00012855 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22456536 -0.00031733 0.00036190 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24812780 -0.00033025 0.00039516 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26795526 0.00056670 -0.00068469 -0.00000039 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27518196 0.00006268 -0.00007522 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3949 -0.1284 0.0147 -0.0518 0.0020 0.0009 0.0845 0.0077 0.0566 -0.0270 2 FE1 1s 0.6931 -0.2252 0.0239 -0.0969 0.0042 0.0019 0.1560 0.0146 0.1055 -0.0508 3 FE1 1s 0.4635 -0.1536 0.0346 -0.0762 0.0012 0.0010 0.1375 0.0115 0.0984 -0.0449 4 FE1 1s 0.0309 0.0053 0.0394 -0.0043 0.0207 0.0150 -0.0566 0.0282 0.0862 -0.0647 5 FE1 1s -0.0029 -0.0302 -0.0830 0.1485 -0.1001 -0.0290 0.0132 -0.1115 -0.2215 0.1959 6 FE1 1s -0.0053 0.0098 0.0106 -0.0327 -0.0162 -0.0163 0.0069 -0.0137 0.0746 -0.0040 7 FE1 2px 0.0000 0.0000 0.0013 -0.0039 -0.0460 -0.0514 -0.0036 -0.0098 -0.0331 -0.0789 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0256 -0.3017 -0.3375 -0.0237 -0.0647 -0.2202 -0.5242 9 FE1 2px -0.0002 0.0001 0.0068 -0.0141 -0.1565 -0.1754 -0.0123 -0.0185 -0.1233 -0.2945 10 FE1 2px 0.0004 -0.0010 -0.0011 -0.0017 -0.0247 -0.0060 -0.0014 0.0036 0.0001 0.0070 11 FE1 2px 0.0035 -0.0017 -0.0146 -0.0030 -0.0810 -0.1158 -0.0078 -0.0961 0.0480 0.1382 12 FE1 2pz 0.0005 -0.0010 -0.0936 0.0271 0.0001 -0.0001 0.0013 0.0055 0.0410 -0.0212 13 FE1 2pz 0.0034 -0.0062 -0.6182 0.1797 0.0009 -0.0008 0.0090 0.0367 0.2744 -0.1416 14 FE1 2pz -0.0036 -0.0014 -0.3293 0.0834 0.0014 0.0003 0.0246 0.0239 0.1831 -0.0922 15 FE1 2pz 0.0245 -0.0252 -0.0930 0.1025 -0.0133 -0.0098 -0.0609 -0.0345 -0.2599 0.1277 16 FE1 2pz 0.0297 -0.0127 -0.0471 0.0566 0.0404 0.0299 -0.0832 0.0284 -0.1718 0.0168 17 FE1 3d0 -0.0012 0.0082 0.0074 0.0528 -0.0078 -0.0085 -0.0102 0.0065 -0.0079 0.0072 18 FE1 3d0 0.0035 0.0033 0.0041 0.0181 -0.0048 -0.0047 -0.0027 0.0013 0.0084 0.0011 19 FE1 3d0 -0.0038 0.0262 0.0255 -0.0811 0.0535 0.0380 -0.0209 0.0634 0.1272 -0.1243 20 FE1 3d1+ 0.0001 -0.0005 -0.0025 -0.0039 -0.0053 -0.0131 0.0010 -0.0324 0.0097 0.0199 21 FE1 3d1+ 0.0001 -0.0002 -0.0028 -0.0027 -0.0166 -0.0247 -0.0002 -0.0367 0.0142 0.0315 22 FE1 3d1+ -0.0020 0.0021 -0.0028 -0.0135 -0.0944 -0.1367 0.0106 -0.1015 0.0891 0.1493 23 FE1 3d2+ -0.0001 -0.0001 0.0008 0.0015 0.0088 0.0100 -0.0011 0.0243 -0.0099 -0.0163 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0023 0.0153 0.0190 -0.0008 0.0261 -0.0144 -0.0242 25 FE1 3d2+ -0.0035 0.0035 0.0108 -0.0081 0.0250 -0.0125 0.0097 0.0378 0.0147 -0.0240 26 FE1 4f0 -0.0002 0.0000 -0.0021 0.0005 -0.0001 -0.0001 -0.0003 -0.0002 0.0016 0.0003 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0018 0.0024 0.0003 0.0010 0.0013 0.0032 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0006 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0001 30 FE2 1s 0.1255 0.4015 -0.0140 0.0169 -0.0039 0.0004 0.0731 -0.0025 -0.0548 0.0209 31 FE2 1s 0.2232 0.7140 -0.0279 0.0311 -0.0074 0.0010 0.1381 -0.0053 -0.1097 0.0420 32 FE2 1s 0.1398 0.4545 -0.0133 0.0296 -0.0054 -0.0006 0.1144 -0.0015 -0.0721 0.0271 33 FE2 1s 0.0202 0.0286 0.0151 0.0502 -0.0182 -0.0073 -0.0941 -0.0250 -0.0028 0.0255 34 FE2 1s -0.0024 0.0212 0.0602 -0.1454 0.1093 0.0358 -0.0233 0.1163 0.1712 -0.1864 35 FE2 1s 0.0101 -0.0055 -0.0199 0.0273 0.0117 0.0106 -0.0252 0.0076 -0.0734 0.0128 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0024 -0.0646 0.0735 -0.0007 -0.0212 -0.0001 -0.0085 37 FE2 2px -0.0002 -0.0005 -0.0053 -0.0163 -0.4276 0.4872 -0.0050 -0.1416 -0.0009 -0.0569 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0086 -0.2173 0.2478 -0.0031 -0.0599 -0.0016 -0.0299 39 FE2 2px -0.0002 -0.0004 -0.0022 0.0001 -0.0542 0.0002 0.0026 -0.0202 0.0157 0.0387 40 FE2 2px 0.0000 -0.0009 -0.0015 0.0028 -0.0298 0.0827 0.0027 -0.0333 -0.0170 -0.0289 41 FE2 2pz 0.0003 -0.0015 0.0241 0.0874 -0.0062 -0.0036 0.0378 0.0019 0.0166 -0.0069 42 FE2 2pz 0.0019 -0.0093 0.1593 0.5793 -0.0410 -0.0239 0.2508 0.0127 0.1114 -0.0466 43 FE2 2pz 0.0019 -0.0009 0.0854 0.2907 -0.0209 -0.0126 0.1159 0.0074 0.0763 -0.0309 44 FE2 2pz 0.0043 -0.0367 -0.0036 0.1321 -0.0132 -0.0091 0.0295 -0.0228 -0.1940 0.0922 45 FE2 2pz -0.0006 -0.0207 0.0031 0.0386 0.0158 0.0078 0.0346 0.0154 -0.0747 0.0073 46 FE2 3d0 0.0039 0.0029 0.0089 -0.0025 -0.0003 -0.0018 -0.0075 0.0029 0.0107 -0.0038 47 FE2 3d0 0.0039 0.0022 0.0029 0.0017 0.0010 0.0000 -0.0117 0.0001 -0.0096 0.0035 48 FE2 3d0 0.0103 -0.0301 -0.0407 0.0780 -0.0291 -0.0122 -0.0140 -0.0428 -0.1536 0.0980 49 FE2 3d1+ 0.0012 0.0026 0.0013 -0.0017 0.0069 -0.0255 -0.0041 0.0441 0.0024 0.0067 50 FE2 3d1+ 0.0005 0.0010 0.0002 -0.0020 0.0092 -0.0275 -0.0042 0.0364 0.0027 0.0072 51 FE2 3d1+ -0.0007 0.0012 0.0004 -0.0026 -0.0025 -0.1013 0.0034 -0.0012 0.0329 0.0644 52 FE2 3d2+ 0.0009 0.0042 -0.0013 -0.0003 0.0071 -0.0140 0.0007 0.0221 0.0017 0.0076 53 FE2 3d2+ 0.0004 0.0016 -0.0002 -0.0004 0.0060 -0.0184 0.0001 0.0175 0.0028 0.0088 54 FE2 3d2+ 0.0024 0.0019 0.0007 0.0003 0.0551 0.0504 -0.0138 0.0651 -0.0342 -0.0710 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0010 0.0014 -0.0001 0.0005 -0.0004 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0022 -0.0034 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0013 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0002 0.0054 0.0119 -0.0235 -0.0056 -0.0472 0.0831 0.0228 0.0179 60 H1 1s 0.0013 0.0003 -0.0159 -0.0052 -0.0417 -0.0173 -0.0160 -0.0426 0.0131 0.0513 61 H23 1s 0.0010 0.0002 0.0102 0.0280 0.0244 0.0076 -0.0889 -0.0848 0.0360 -0.0377 62 H23 1s 0.0035 0.0030 -0.0227 -0.0015 0.0447 0.0199 -0.0416 0.0390 -0.0404 -0.0398 63 O1 1s -0.0215 -0.0093 -0.0709 -0.0747 0.1568 0.0254 0.1930 -0.3118 -0.0918 -0.0537 64 O1 1s 0.0240 0.0101 0.0797 0.0862 -0.2249 -0.0434 -0.2238 0.3289 0.1242 0.0988 65 O1 2px -0.0105 -0.0049 -0.0233 -0.0122 0.0210 -0.0004 -0.0074 0.0281 0.0075 0.0150 66 O1 2px -0.0105 -0.0055 -0.0140 -0.0108 0.0433 0.0068 0.0076 0.0313 0.0007 -0.0130 67 O1 2px -0.0006 -0.0004 0.0156 0.0106 0.0586 0.0211 -0.0027 0.0807 -0.0138 -0.0584 68 O1 2pz 0.0071 -0.0137 0.0118 -0.0079 -0.0029 -0.0502 -0.0239 0.0186 -0.0075 0.0052 69 O1 2pz 0.0057 -0.0103 0.0086 -0.0057 -0.0057 -0.0587 -0.0202 0.0097 -0.0019 0.0181 70 O1 2pz -0.0112 0.0315 0.0556 -0.1107 0.0731 0.1179 -0.0049 0.0947 0.1570 -0.2174 71 O1 3d0 0.0001 0.0001 -0.0009 -0.0008 0.0002 0.0006 0.0020 -0.0046 -0.0010 -0.0008 72 O1 3d1+ -0.0003 0.0008 0.0002 0.0004 0.0000 0.0036 0.0005 0.0012 0.0022 -0.0022 73 O1 3d2+ 0.0007 0.0003 0.0029 0.0031 -0.0059 -0.0010 -0.0073 0.0117 0.0034 0.0025 74 O23 1s -0.0426 -0.0188 -0.1397 -0.1754 -0.1514 -0.0288 0.3493 0.3143 -0.1569 0.1386 75 O23 1s 0.0495 0.0235 0.1640 0.2097 0.2217 0.0501 -0.4146 -0.3300 0.1657 -0.2013 76 O23 2px 0.0113 0.0050 0.0244 0.0097 -0.0377 -0.0025 0.0056 0.0254 0.0045 0.0177 77 O23 2px 0.0110 0.0062 0.0179 0.0103 -0.0112 0.0025 -0.0101 0.0276 -0.0051 -0.0015 78 O23 2px -0.0003 0.0060 0.0037 -0.0033 0.1318 0.0527 -0.0048 0.1656 -0.0635 -0.1302 79 O23 2py 0.0165 0.0080 0.0389 0.0264 0.0397 -0.0035 0.0189 0.0181 -0.0070 0.0130 80 O23 2py 0.0182 0.0090 0.0224 0.0299 0.0471 -0.0011 -0.0122 0.0122 -0.0246 0.0081 81 O23 2py -0.0016 -0.0006 -0.0184 -0.0091 -0.0260 -0.0258 0.0116 -0.0228 -0.0061 0.0492 82 O23 2pz 0.0142 -0.0242 0.0197 -0.0133 0.0026 0.0499 -0.0386 -0.0164 -0.0130 0.0056 83 O23 2pz 0.0105 -0.0197 0.0165 -0.0070 0.0060 0.0621 -0.0294 -0.0056 -0.0230 -0.0096 84 O23 2pz -0.0287 0.0697 0.1142 -0.2569 0.0249 -0.0967 0.0157 0.0398 0.5046 -0.1470 85 O23 3d2- 0.0013 0.0007 0.0052 0.0059 0.0040 0.0006 -0.0116 -0.0107 0.0054 -0.0047 86 O23 3d1- 0.0005 -0.0015 -0.0003 -0.0002 0.0002 0.0041 -0.0006 0.0007 -0.0055 0.0009 87 O23 3d0 0.0002 0.0003 -0.0015 -0.0017 -0.0001 -0.0006 0.0037 0.0045 -0.0016 0.0017 88 O23 3d1+ 0.0003 -0.0008 0.0001 -0.0002 -0.0001 0.0000 -0.0002 -0.0005 -0.0022 0.0012 89 O23 3d2+ -0.0008 -0.0003 -0.0029 -0.0036 -0.0042 -0.0006 0.0067 0.0059 -0.0029 0.0026 90 N12 1s 0.0162 -0.0046 -0.0361 0.0263 -0.0321 -0.0355 -0.0466 -0.0423 -0.0545 0.0772 91 N12 2px -0.0347 0.0103 0.0845 -0.0628 0.0780 0.0847 0.1090 0.1033 0.1306 -0.1892 92 N12 2px -0.0331 0.0125 0.0857 -0.0608 0.1398 0.1585 0.0959 0.1581 0.0905 -0.2756 93 N12 2py -0.0603 0.0179 0.1471 -0.1085 0.1395 0.1523 0.1895 0.1821 0.2244 -0.3338 94 N12 2py -0.0558 0.0227 0.1392 -0.1137 0.1431 0.1427 0.1654 0.1881 0.2243 -0.3305 95 N12 2pz -0.0488 0.0147 0.1184 -0.0866 0.1140 0.1241 0.1534 0.1486 0.1801 -0.2711 96 N12 2pz -0.0624 0.0165 0.1527 -0.1076 0.1198 0.1388 0.1950 0.1617 0.2365 -0.3126 97 N3 1s 0.0076 -0.0022 -0.0133 0.0174 0.0340 0.0380 -0.0239 0.0337 -0.0607 -0.0309 98 N3 2px 0.0190 -0.0055 -0.0362 0.0477 0.0904 0.1005 -0.0641 0.0899 -0.1655 -0.0823 99 N3 2px 0.0108 -0.0061 -0.0205 0.0440 0.1046 0.1170 -0.0379 0.1079 -0.1569 -0.1138 100 N3 2pz -0.0357 0.0105 0.0670 -0.0903 -0.1825 -0.2027 0.1212 -0.1825 0.3222 0.1727 101 N3 2pz -0.0466 0.0127 0.0872 -0.1112 -0.2244 -0.2557 0.1545 -0.2230 0.3997 0.2137 102 N45 1s 0.0046 0.0138 -0.0045 -0.0302 -0.0122 0.0203 -0.0344 -0.0142 0.0375 -0.0166 103 N45 2px -0.0096 -0.0302 0.0101 0.0732 0.0292 -0.0474 0.0808 0.0338 -0.0952 0.0415 104 N45 2px -0.0075 -0.0293 0.0052 0.0696 0.0427 -0.1054 0.0662 0.0371 -0.0826 0.0693 105 N45 2py -0.0166 -0.0523 0.0176 0.1265 0.0541 -0.0869 0.1391 0.0619 -0.1647 0.0713 106 N45 2py -0.0104 -0.0476 0.0059 0.1149 0.0530 -0.0609 0.1012 0.0599 -0.1660 0.0571 107 N45 2pz 0.0133 0.0423 -0.0142 -0.1012 -0.0451 0.0715 -0.1118 -0.0511 0.1325 -0.0575 108 N45 2pz 0.0171 0.0469 -0.0217 -0.1275 -0.0425 0.0848 -0.1371 -0.0522 0.1484 -0.0725 109 N6 1s 0.0026 0.0076 -0.0015 -0.0158 0.0168 -0.0206 -0.0196 0.0176 0.0201 -0.0059 110 N6 2px 0.0109 0.0335 -0.0064 -0.0761 0.0835 -0.0989 -0.0926 0.0883 0.1000 -0.0328 111 N6 2px 0.0079 0.0316 0.0007 -0.0720 0.0994 -0.1059 -0.0758 0.1032 0.0978 -0.0413 112 N6 2pz 0.0076 0.0233 -0.0044 -0.0523 0.0602 -0.0709 -0.0643 0.0632 0.0689 -0.0228 113 N6 2pz 0.0089 0.0255 -0.0075 -0.0637 0.0562 -0.0888 -0.0735 0.0577 0.0848 -0.0110 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9849 1.9815 1.9745 1.9730 1.9715 1.9689 1.9678 1.8543 1.0176 1 FE1 1s 0.0104 -0.0014 0.0029 -0.0347 -0.0414 0.0077 0.0181 0.0063 -0.0035 0.0003 2 FE1 1s 0.0128 -0.0020 0.0048 -0.0699 -0.0847 0.0158 0.0344 0.0129 -0.0062 0.0016 3 FE1 1s 0.0443 -0.0054 -0.0022 -0.0549 -0.0612 0.0117 0.0459 0.0118 -0.0142 -0.0039 4 FE1 1s -0.0209 0.0147 0.0681 0.0876 0.0658 -0.0179 -0.1542 -0.0262 0.0486 0.0172 5 FE1 1s 0.0657 -0.1251 -0.0249 -0.1827 -0.1368 0.0240 0.3512 0.0401 -0.0098 0.0019 6 FE1 1s -0.0395 -0.0051 0.0010 -0.0022 0.0036 -0.0004 -0.0177 -0.0077 0.0062 -0.0009 7 FE1 2px 0.0000 -0.0015 -0.0005 -0.0069 0.0016 -0.0135 0.0000 -0.0075 -0.0005 -0.0006 8 FE1 2px 0.0002 -0.0099 -0.0030 -0.0471 0.0110 -0.0931 0.0003 -0.0519 -0.0034 -0.0043 9 FE1 2px 0.0009 -0.0026 -0.0021 -0.0181 0.0014 -0.0455 0.0010 -0.0197 -0.0008 0.0043 10 FE1 2px -0.0018 -0.0297 -0.0067 0.0045 0.0149 0.0506 -0.0158 0.0656 -0.0008 0.0096 11 FE1 2px -0.0015 0.0610 -0.0093 -0.0187 0.0113 0.0029 -0.0042 -0.0120 -0.0045 -0.0241 12 FE1 2pz 0.0182 -0.0013 0.0007 0.0100 0.0133 -0.0023 -0.0010 -0.0011 -0.0002 0.0001 13 FE1 2pz 0.1226 -0.0085 0.0049 0.0686 0.0917 -0.0161 -0.0073 -0.0075 -0.0012 0.0011 14 FE1 2pz 0.0731 -0.0060 0.0040 0.0389 0.0493 -0.0082 -0.0144 -0.0059 0.0029 0.0012 15 FE1 2pz 0.0268 0.0031 -0.0251 -0.0568 -0.0303 0.0082 0.1462 0.0245 -0.0510 -0.0271 16 FE1 2pz -0.0221 0.0299 0.0007 0.0231 0.0132 -0.0012 -0.0196 0.0063 -0.0131 -0.0026 17 FE1 3d0 -0.0223 0.0252 0.8072 -0.0335 -0.0239 -0.0045 -0.1685 -0.0363 0.0698 0.0692 18 FE1 3d0 -0.0185 0.0092 0.3192 -0.0126 -0.0091 -0.0027 -0.0729 -0.0159 0.0362 0.0274 19 FE1 3d0 -0.1195 0.0238 0.0524 0.0392 0.0067 -0.0006 -0.1399 -0.0121 0.0233 0.0202 20 FE1 3d1+ 0.0015 0.0016 -0.0628 -0.0250 0.0124 -0.0481 0.0130 -0.0182 -0.0115 0.5303 21 FE1 3d1+ -0.0001 0.0041 -0.0270 -0.0179 0.0092 -0.0234 0.0062 -0.0193 -0.0059 0.1701 22 FE1 3d1+ 0.0163 0.0819 0.0008 -0.0089 -0.0068 -0.0311 0.0173 -0.0439 0.0027 -0.0557 23 FE1 3d2+ -0.0006 -0.0006 0.0042 -0.0134 0.0185 0.0447 -0.0064 0.0237 -0.0003 -0.1378 24 FE1 3d2+ -0.0009 -0.0055 0.0030 -0.0129 0.0142 0.0265 -0.0059 0.0163 -0.0009 -0.0382 25 FE1 3d2+ 0.0138 0.0875 -0.0040 0.0250 -0.0165 0.0110 0.0115 0.0166 0.0061 0.0242 26 FE1 4f0 0.0008 0.0000 -0.0008 0.0006 0.0006 -0.0001 -0.0013 -0.0004 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0008 -0.0004 0.0014 0.0003 -0.0006 0.0000 0.0001 28 FE1 4f2+ -0.0002 0.0000 0.0000 0.0008 -0.0010 -0.0020 0.0002 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0005 0.0000 -0.0002 0.0007 0.0007 -0.0001 -0.0013 -0.0003 0.0003 0.0001 30 FE2 1s 0.0725 -0.0042 -0.0193 -0.0061 -0.0247 0.0067 -0.0606 -0.0087 0.0025 0.0025 31 FE2 1s 0.1381 -0.0088 -0.0413 -0.0133 -0.0526 0.0139 -0.1270 -0.0186 0.0043 0.0050 32 FE2 1s 0.1330 -0.0023 -0.0212 -0.0049 -0.0327 0.0096 -0.1005 -0.0161 0.0095 0.0045 33 FE2 1s -0.0156 -0.0178 0.0477 -0.0317 0.0486 -0.0180 0.3503 0.0595 -0.0603 -0.0284 34 FE2 1s -0.0777 0.1264 -0.0061 0.1649 0.1026 -0.0127 -0.4081 -0.0472 0.0112 0.0021 35 FE2 1s 0.0025 0.0077 -0.0023 0.0045 -0.0020 -0.0013 0.0212 0.0082 -0.0048 -0.0005 36 FE2 2px 0.0011 0.0497 -0.0014 -0.0066 0.0050 -0.0029 -0.0049 0.0155 -0.0002 0.0000 37 FE2 2px 0.0078 0.3354 -0.0097 -0.0457 0.0344 -0.0201 -0.0341 0.1078 -0.0018 -0.0003 38 FE2 2px 0.0050 0.1822 -0.0050 -0.0151 0.0105 -0.0106 -0.0130 0.0389 0.0008 0.0005 39 FE2 2px -0.0006 -0.0721 0.0064 0.0298 -0.0341 -0.0121 0.0383 -0.1207 0.0082 -0.0162 40 FE2 2px -0.0153 -0.2335 0.0093 -0.0145 0.0190 0.0286 -0.0012 -0.0008 -0.0066 -0.0040 41 FE2 2pz -0.0483 0.0028 -0.0125 -0.0037 -0.0096 0.0020 -0.0143 -0.0016 -0.0004 -0.0002 42 FE2 2pz -0.3255 0.0186 -0.0855 -0.0255 -0.0669 0.0142 -0.0996 -0.0111 -0.0027 -0.0016 43 FE2 2pz -0.1897 0.0091 -0.0367 -0.0081 -0.0263 0.0055 -0.0503 -0.0069 0.0061 0.0025 44 FE2 2pz 0.2508 0.0058 0.0234 -0.0246 0.0305 -0.0068 0.1926 0.0282 -0.0546 -0.0265 45 FE2 2pz 0.1280 0.0222 0.0001 0.0313 0.0106 -0.0054 -0.0261 0.0024 -0.0043 -0.0026 46 FE2 3d0 -0.0041 0.0053 0.0368 0.0570 0.0393 -0.0062 -0.0700 -0.0135 -0.7561 -0.3630 47 FE2 3d0 -0.0042 0.0029 0.0115 0.0194 0.0192 -0.0041 -0.0187 -0.0035 -0.2126 -0.0939 48 FE2 3d0 0.0717 -0.0383 0.0064 -0.0465 0.0109 0.0100 0.0366 -0.0116 -0.0195 -0.0108 49 FE2 3d1+ 0.0039 0.1111 -0.0011 0.0660 -0.0474 0.0216 0.0318 -0.1367 -0.2747 0.2693 50 FE2 3d1+ 0.0024 0.1021 -0.0025 0.0372 -0.0322 0.0060 0.0214 -0.0749 -0.0727 0.0700 51 FE2 3d1+ 0.0238 0.2027 -0.0039 0.0247 -0.0334 -0.0273 0.0267 -0.0316 0.0112 -0.0224 52 FE2 3d2+ 0.0037 0.0691 -0.0090 -0.0386 0.0074 0.0111 0.0312 -0.1308 0.3690 -0.5447 53 FE2 3d2+ 0.0049 0.0654 -0.0042 -0.0207 0.0078 0.0044 0.0120 -0.0727 0.0969 -0.1315 54 FE2 3d2+ -0.0216 0.0218 -0.0001 0.0096 -0.0034 0.0049 -0.0064 -0.0418 0.0004 0.0358 55 FE2 4f0 -0.0021 0.0018 0.0004 0.0004 0.0000 -0.0001 -0.0026 -0.0003 0.0009 0.0004 56 FE2 4f1+ -0.0019 -0.0031 -0.0002 0.0008 -0.0006 0.0018 0.0000 -0.0007 0.0002 -0.0003 57 FE2 4f2+ 0.0007 -0.0025 0.0003 -0.0008 0.0009 0.0012 0.0007 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 -0.0001 0.0004 -0.0003 0.0001 0.0000 0.0023 0.0003 -0.0003 -0.0002 59 H1 1s 0.0238 -0.0100 -0.0054 -0.1171 -0.0906 -0.1511 -0.0706 0.0608 -0.0143 -0.0165 60 H1 1s -0.0315 -0.0635 0.0001 -0.0510 -0.0326 -0.0567 -0.0394 0.0199 -0.0082 -0.0278 61 H23 1s 0.0453 -0.0005 0.0013 -0.0792 -0.2129 0.2074 -0.0710 -0.0685 -0.0165 0.0063 62 H23 1s -0.0544 0.0612 -0.0017 -0.0281 -0.0950 0.0831 -0.0377 -0.0267 -0.0010 0.0263 63 O1 1s -0.1019 0.0453 0.0132 0.0137 -0.0122 -0.0490 -0.0149 0.0212 -0.0059 -0.0307 64 O1 1s 0.1167 -0.1064 -0.0355 -0.0327 0.0488 0.1040 0.0204 -0.0358 0.0071 0.0535 65 O1 2px 0.0045 -0.0067 -0.0244 -0.2417 -0.1899 -0.3209 -0.1526 0.1336 -0.0268 -0.0374 66 O1 2px 0.0180 0.0297 -0.0042 -0.1916 -0.1522 -0.2699 -0.1298 0.1112 -0.0272 -0.0434 67 O1 2px 0.0335 0.0841 0.0200 -0.0212 -0.0162 -0.0595 -0.0089 0.0235 -0.0014 -0.0019 68 O1 2pz 0.0212 0.0200 -0.0374 0.1173 0.1316 0.1831 -0.3525 0.3416 0.0581 0.0214 69 O1 2pz 0.0203 0.0438 -0.0284 0.1006 0.1030 0.1459 -0.2789 0.2768 0.0520 0.0233 70 O1 2pz -0.1291 -0.1122 0.0147 0.0747 0.0596 0.0434 -0.1967 0.0256 0.0235 0.0402 71 O1 3d0 -0.0016 -0.0004 -0.0010 0.0044 0.0040 0.0074 0.0061 -0.0058 0.0008 0.0007 72 O1 3d1+ -0.0013 -0.0029 0.0012 0.0012 0.0011 0.0025 0.0019 -0.0009 0.0003 0.0022 73 O1 3d2+ 0.0038 -0.0023 0.0010 -0.0086 -0.0049 -0.0097 -0.0041 0.0032 -0.0013 -0.0018 74 O23 1s -0.2083 -0.0195 0.0116 -0.0006 0.0129 0.0494 -0.0084 -0.0207 -0.0061 0.0256 75 O23 1s 0.2397 0.0739 -0.0510 0.0360 -0.0188 -0.1054 0.0218 0.0355 0.0212 -0.0424 76 O23 2px -0.0025 -0.0225 0.0390 0.6066 -0.1845 -0.3971 0.1389 0.2137 0.0768 -0.0587 77 O23 2px -0.0133 0.0118 0.0175 0.4985 -0.1615 -0.3359 0.1134 0.1805 0.0746 -0.0511 78 O23 2px -0.0185 0.1947 -0.0162 0.1194 -0.0832 -0.0821 0.0268 0.0429 0.0252 0.0402 79 O23 2py -0.0014 0.0204 0.0065 -0.1642 0.6193 -0.2780 0.0910 0.0462 -0.0099 0.0139 80 O23 2py -0.0209 0.0405 -0.0176 -0.1410 0.4957 -0.2277 0.0849 0.0381 -0.0040 0.0037 81 O23 2py -0.0305 -0.0080 -0.0358 -0.0512 0.0656 -0.0321 -0.0021 0.0050 -0.0001 -0.0240 82 O23 2pz 0.0271 -0.0320 -0.0820 0.2056 0.0979 -0.2062 -0.4946 -0.5196 0.0792 0.0351 83 O23 2pz 0.0257 -0.0553 -0.0563 0.1676 0.0858 -0.1686 -0.3966 -0.4188 0.0669 0.0252 84 O23 2pz -0.2031 0.2219 0.0042 0.1434 0.0785 -0.0673 -0.3517 -0.1018 0.0492 -0.0095 85 O23 3d2- 0.0067 0.0010 0.0024 -0.0048 -0.0102 0.0127 -0.0034 -0.0045 -0.0015 0.0010 86 O23 3d1- 0.0016 -0.0032 -0.0017 0.0012 -0.0029 0.0022 -0.0016 -0.0003 -0.0012 0.0017 87 O23 3d0 -0.0028 0.0009 -0.0021 0.0026 0.0088 -0.0094 0.0070 0.0074 0.0004 -0.0004 88 O23 3d1+ 0.0016 -0.0005 -0.0013 -0.0026 0.0013 0.0021 -0.0021 -0.0019 -0.0003 0.0000 89 O23 3d2+ -0.0039 -0.0008 -0.0013 0.0012 0.0080 -0.0040 0.0023 0.0007 0.0001 -0.0001 90 N12 1s -0.0327 0.0075 -0.0044 -0.0105 -0.0035 -0.0020 0.0107 -0.0026 -0.0039 -0.0064 91 N12 2px 0.0763 -0.0159 0.0045 0.0253 0.0111 0.0073 -0.0260 0.0098 0.0087 0.0221 92 N12 2px 0.0522 -0.0409 0.0186 0.0318 0.0120 -0.0038 -0.0444 0.0048 0.0087 0.0458 93 N12 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-0.0055 105 N45 2py 0.3736 0.3064 0.0018 0.0077 -0.0316 -0.0159 0.0721 -0.0028 -0.0087 0.0035 106 N45 2py 0.2943 0.2494 0.0042 -0.0047 -0.0198 -0.0138 0.0645 -0.0199 -0.0086 0.0068 107 N45 2pz -0.3006 -0.2523 -0.0011 -0.0044 0.0225 0.0125 -0.0510 0.0056 0.0115 0.0036 108 N45 2pz -0.3704 -0.2864 -0.0034 -0.0151 0.0513 0.0289 -0.1420 -0.0176 0.0022 -0.0010 109 N6 1s -0.0384 0.0721 -0.0034 0.0065 -0.0045 -0.0043 -0.0061 -0.0060 0.0039 0.0016 110 N6 2px -0.1889 0.3630 -0.0179 0.0307 -0.0221 -0.0206 -0.0336 -0.0260 0.0163 0.0100 111 N6 2px -0.1539 0.4087 -0.0202 0.0338 -0.0240 -0.0261 -0.0390 -0.0197 0.0226 0.0155 112 N6 2pz -0.1301 0.2604 -0.0127 0.0180 -0.0139 -0.0133 -0.0201 -0.0164 0.0167 0.0071 113 N6 2pz -0.1530 0.2843 -0.0137 0.0269 -0.0166 -0.0206 -0.0513 -0.0251 0.0145 0.0036 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0018 0.9917 0.1586 0.0242 0.0215 0.0209 0.0189 0.0178 0.0171 0.0128 1 FE1 1s -0.0003 -0.0021 -0.0001 0.0240 -0.1097 0.0188 -0.0013 -0.0245 -0.0095 0.0676 2 FE1 1s -0.0006 -0.0048 -0.0005 0.0645 -0.2922 0.0500 -0.0047 -0.0560 -0.0229 0.2058 3 FE1 1s -0.0012 -0.0041 0.0004 0.0225 -0.0873 0.0157 0.0036 -0.0541 -0.0182 -0.0233 4 FE1 1s 0.0066 0.0095 -0.0097 -0.1612 0.6403 -0.0815 -0.0090 0.2643 0.0917 -0.3470 5 FE1 1s -0.0155 0.0386 0.0652 1.0585 -0.9389 0.0802 -0.0121 -0.3722 0.0236 -0.1323 6 FE1 1s -0.0033 0.0091 0.0030 0.0136 -0.0321 -0.0031 -0.0029 -0.0049 0.0087 -0.0053 7 FE1 2px -0.0001 0.0017 -0.0001 -0.0006 -0.0018 -0.0093 -0.0081 -0.0023 0.0166 0.0000 8 FE1 2px -0.0010 0.0126 -0.0007 -0.0051 -0.0143 -0.0751 -0.0671 -0.0190 0.1372 -0.0002 9 FE1 2px 0.0023 -0.0025 -0.0013 0.0025 0.0053 0.0240 0.0037 0.0051 -0.0334 0.0008 10 FE1 2px 0.0032 -0.0291 0.0342 0.0004 0.0100 0.0398 0.1865 0.0621 -0.3538 0.0052 11 FE1 2px -0.0159 0.0315 -0.0132 -0.0125 -0.0096 -0.0572 -0.0126 -0.0003 0.0000 -0.0015 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0041 0.0136 -0.0022 0.0005 0.0057 0.0011 -0.0076 13 FE1 2pz 0.0002 -0.0031 -0.0004 0.0325 0.1121 -0.0186 0.0039 0.0468 0.0095 -0.0652 14 FE1 2pz 0.0001 0.0001 0.0005 -0.0170 -0.0009 -0.0004 -0.0011 -0.0110 0.0006 0.0281 15 FE1 2pz -0.0011 -0.0040 0.0029 0.0769 -0.1998 0.0080 0.0100 -0.1300 -0.0472 0.0526 16 FE1 2pz 0.0085 -0.0193 -0.0143 -0.1832 0.1645 -0.0135 0.0060 0.0809 -0.0124 0.0666 17 FE1 3d0 -0.0106 -0.0310 0.0090 -0.1554 -0.0823 0.0127 0.0313 -0.4073 -0.0943 -0.3674 18 FE1 3d0 -0.0048 -0.0037 0.0017 0.1295 0.0793 -0.0097 -0.0426 0.5232 0.1278 0.5771 19 FE1 3d0 0.0084 -0.0187 -0.0120 -0.1731 0.1280 0.0140 -0.0046 0.2022 0.0116 0.1254 20 FE1 3d1+ -0.2046 -0.6716 -0.0050 0.0045 0.0238 0.0612 -0.0444 0.0241 -0.0115 0.0283 21 FE1 3d1+ -0.0703 -0.2101 -0.0028 -0.0079 -0.0152 -0.0258 0.0665 -0.0341 -0.0010 -0.0489 22 FE1 3d1+ -0.0367 0.0825 -0.0443 0.0202 -0.0053 -0.0043 -0.1074 -0.0365 0.1742 -0.0071 23 FE1 3d2+ -0.8550 0.1760 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0.0249 -0.0390 0.0049 -0.0586 0.1325 0.0188 0.0118 0.0204 -0.0314 -0.1259 94 N12 2py 0.0265 -0.0696 -0.0088 -0.0701 0.1173 0.0143 0.0447 0.0581 -0.0406 -0.0161 95 N12 2pz 0.0124 -0.0341 0.0040 -0.0338 0.1022 0.0061 0.0081 0.0597 -0.0159 -0.0527 96 N12 2pz 0.0275 -0.0581 0.0124 -0.0682 0.1299 0.0091 0.0443 0.0007 -0.0529 -0.0734 97 N3 1s 0.0042 -0.0102 0.0010 0.0085 -0.0133 0.0151 0.0024 -0.0003 -0.0151 0.0191 98 N3 2px 0.0142 -0.0230 0.0021 0.0215 -0.0287 0.0362 0.0033 0.0159 -0.0317 0.0612 99 N3 2px 0.0256 -0.0547 0.0025 0.0405 -0.0438 0.0266 0.0297 -0.0222 -0.0365 -0.0046 100 N3 2pz -0.0291 0.0642 -0.0043 -0.0375 0.0677 -0.0697 -0.0199 0.0091 0.0763 -0.0814 101 N3 2pz -0.0522 0.1082 -0.0125 -0.0470 0.0689 -0.0733 -0.0557 -0.0231 0.0875 -0.0445 102 N45 1s 0.0008 -0.0001 0.0229 -0.0507 0.0073 -0.0169 0.0054 0.0162 -0.0152 0.0521 103 N45 2px -0.0021 -0.0001 -0.0616 0.1124 -0.0140 0.0294 -0.0171 -0.0407 0.0589 -0.1070 104 N45 2px -0.0060 0.0161 -0.1059 0.1007 -0.0109 0.0400 -0.0029 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No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0575 -0.0723 -0.0460 -0.0352 -0.0255 -0.0307 -0.1471 0.0013 0.0283 0.0033 2 FE1 1s -0.1559 -0.2302 -0.1416 -0.1189 -0.0886 -0.1123 -0.5072 0.0148 0.1168 0.0152 3 FE1 1s -0.0693 0.0356 0.0036 0.0401 0.0361 0.0633 0.1592 -0.0456 -0.1077 -0.0189 4 FE1 1s 0.6101 0.7260 0.4818 0.2005 0.1848 0.1749 1.4827 0.1877 -0.0040 0.0192 5 FE1 1s -0.9603 -0.0291 -0.3234 -0.4750 -0.4518 -0.8493 1.8266 0.8873 1.1531 0.1590 6 FE1 1s -0.0409 0.0660 0.0089 -0.0407 -0.0318 -0.0508 0.1979 0.0793 0.0963 0.0114 7 FE1 2px -0.0111 -0.0144 0.0320 0.0161 0.0160 -0.0297 -0.0050 0.0362 -0.0305 0.0256 8 FE1 2px -0.0972 -0.1279 0.2851 0.1483 0.1489 -0.2814 -0.0473 0.3433 -0.2996 0.2489 9 FE1 2px 0.0547 0.0791 -0.1700 -0.1095 -0.1099 0.2238 0.0423 -0.3124 0.2934 -0.2515 10 FE1 2px 0.1299 0.1414 -0.3122 -0.2897 -0.3399 0.4848 0.0492 -0.5177 0.3696 -0.1122 11 FE1 2px -0.0130 0.0262 -0.0536 0.0780 -0.1345 -0.0807 0.0242 -0.1864 0.0366 -0.0999 12 FE1 2pz -0.0227 -0.0389 -0.0248 -0.0201 -0.0139 -0.0180 0.0353 0.0224 0.0333 0.0049 13 FE1 2pz -0.1965 -0.3437 -0.2199 -0.1856 -0.1297 -0.1711 0.3337 0.2168 0.3333 0.0494 14 FE1 2pz 0.1552 0.2405 0.1603 0.1402 0.0974 0.1312 -0.3006 -0.1743 -0.2864 -0.0413 15 FE1 2pz 0.0468 0.2290 0.1334 0.2788 0.2082 0.3563 -1.1380 -0.5584 -0.6374 -0.1313 16 FE1 2pz 0.2063 -0.1604 0.0008 0.1561 0.1105 0.2072 -0.5238 -0.2608 -0.3344 -0.0477 17 FE1 3d0 -0.1421 -0.1395 -0.0861 0.0876 0.0250 0.0592 -0.0389 -0.1117 -0.1651 -0.0430 18 FE1 3d0 0.3297 0.2831 0.1847 -0.1976 -0.0857 -0.1749 0.1241 0.3263 0.5022 0.1214 19 FE1 3d0 0.0860 -0.0527 -0.0044 -0.1516 -0.0090 0.0732 0.2325 0.1251 0.1512 0.0617 20 FE1 3d1+ 0.0185 0.0693 -0.0705 0.3116 -0.3591 -0.2446 0.0051 0.0646 -0.1140 -0.0904 21 FE1 3d1+ -0.0222 -0.1083 0.1003 -0.5672 0.6579 0.5732 -0.0283 -0.0263 0.2309 0.2484 22 FE1 3d1+ -0.0046 0.0171 0.0650 0.1462 0.1326 -0.2876 0.0161 0.0648 -0.0951 -0.0196 23 FE1 3d2+ -0.0289 -0.0790 0.1627 -0.0440 -0.2599 0.3708 -0.0146 0.1945 -0.0504 -0.0780 24 FE1 3d2+ 0.0343 0.1101 -0.2162 0.1100 0.3802 -0.7533 0.0388 -0.4270 0.0820 0.1137 25 FE1 3d2+ 0.0372 0.0409 -0.0590 -0.0283 0.0880 -0.0627 0.0259 -0.1003 0.0032 0.0264 26 FE1 4f0 0.0265 0.0274 0.0205 0.0035 -0.0014 -0.0060 -0.0113 0.0212 0.0491 0.0104 27 FE1 4f1+ -0.0070 -0.0035 -0.0030 0.0138 0.0023 0.0084 -0.0008 0.0041 0.0252 0.0332 28 FE1 4f2+ 0.0008 -0.0011 0.0059 -0.0047 0.0029 -0.0051 0.0016 -0.0080 -0.0048 0.0027 29 FE1 4f3+ 0.0016 0.0038 0.0019 -0.0028 -0.0018 -0.0031 -0.0059 0.0046 0.0123 0.0017 30 FE2 1s 0.0501 -0.0771 -0.0151 0.0402 0.0228 0.0185 0.1351 -0.0021 -0.0025 0.0017 31 FE2 1s 0.1414 -0.2607 -0.0565 0.1410 0.0813 0.0691 0.4732 -0.0169 -0.0189 0.0019 32 FE2 1s 0.0507 0.0879 0.0385 -0.0584 -0.0381 -0.0437 -0.1635 0.0449 0.0491 0.0135 33 FE2 1s -0.6930 0.7098 0.1157 -0.2273 -0.1223 -0.0813 -1.3233 -0.1743 -0.1854 -0.0954 34 FE2 1s 1.0367 -0.6015 0.0718 0.5183 0.4380 0.8073 -1.8493 -0.9020 -1.0775 -0.1181 35 FE2 1s 0.0309 0.0125 0.0240 0.0388 0.0352 0.0512 -0.1943 -0.0792 -0.1044 -0.0155 36 FE2 2px -0.0045 -0.0124 0.0325 -0.0021 -0.0275 -0.0071 0.0059 -0.0467 0.0155 0.0221 37 FE2 2px -0.0373 -0.1092 0.2858 -0.0199 -0.2516 -0.0664 0.0544 -0.4405 0.1476 0.2182 38 FE2 2px 0.0246 0.0702 -0.1856 0.0104 0.1963 0.0585 -0.0486 0.4055 -0.1528 -0.2038 39 FE2 2px 0.0464 0.1489 -0.4020 0.1138 0.4746 -0.0610 -0.0636 0.5919 -0.1815 -0.2084 40 FE2 2px -0.0152 0.0335 -0.0763 0.0436 0.0633 0.0585 -0.0287 0.1948 -0.0723 0.0784 41 FE2 2pz -0.0301 0.0382 0.0087 -0.0167 -0.0077 -0.0110 0.0336 0.0187 0.0211 0.0034 42 FE2 2pz -0.2572 0.3338 0.0757 -0.1533 -0.0708 -0.1041 0.3143 0.1811 0.2091 0.0333 43 FE2 2pz 0.1847 -0.2166 -0.0433 0.1113 0.0507 0.0744 -0.2756 -0.1434 -0.1716 -0.0266 44 FE2 2pz 0.1882 -0.4964 -0.1548 0.3250 0.1612 0.2999 -1.1647 -0.5613 -0.6095 -0.1231 45 FE2 2pz 0.2186 -0.0111 0.0805 0.1407 0.1287 0.2080 -0.5410 -0.2591 -0.3168 -0.0438 46 FE2 3d0 0.3707 -0.0202 0.0678 0.0064 -0.0460 -0.0772 -0.0135 0.1454 0.2792 0.0542 47 FE2 3d0 -0.7308 0.0084 -0.1393 0.0790 0.1423 0.2241 -0.0202 -0.3895 -0.6930 -0.1302 48 FE2 3d0 -0.0667 -0.0456 -0.0780 -0.0180 -0.0917 -0.0516 -0.4202 -0.0757 -0.0306 -0.0378 49 FE2 3d1+ 0.1242 -0.0233 0.0520 -0.2080 -0.0182 -0.1301 0.0225 0.0824 -0.1037 -0.3271 50 FE2 3d1+ -0.2404 0.0173 -0.0435 0.3556 0.0773 0.2233 -0.0379 -0.1426 0.1516 0.5671 51 FE2 3d1+ 0.0058 0.0333 -0.0434 0.1500 0.1384 -0.1272 0.0066 0.1206 0.0018 0.0124 52 FE2 3d2+ -0.1501 -0.0448 0.0927 0.2284 0.1798 0.0486 -0.0324 0.0118 0.1982 -0.2287 53 FE2 3d2+ 0.2794 0.0558 -0.1028 -0.4348 -0.3190 -0.1468 0.0644 0.0233 -0.4151 0.4426 54 FE2 3d2+ 0.0076 0.0336 -0.1265 -0.1026 0.0197 0.1068 -0.0229 -0.0016 -0.0370 0.0128 55 FE2 4f0 0.0049 0.0022 0.0035 -0.0106 -0.0082 -0.0120 0.0207 0.0199 0.0410 0.0113 56 FE2 4f1+ 0.0038 0.0017 -0.0097 0.0122 -0.0070 0.0047 -0.0071 0.0344 -0.0083 0.0090 57 FE2 4f2+ 0.0040 0.0012 -0.0144 0.0044 0.0088 0.0136 -0.0133 0.0194 -0.0120 0.0096 58 FE2 4f3+ 0.0051 -0.0015 -0.0040 0.0050 0.0094 0.0052 -0.0059 0.0024 -0.0135 -0.0091 59 H1 1s 0.0170 -0.0194 -0.1185 0.0493 -0.0328 0.0616 -0.0305 0.0667 0.0216 0.0343 60 H1 1s 0.0303 -0.0055 -0.0827 0.0421 -0.0065 0.0176 -0.0237 0.0590 0.0149 -0.0246 61 H23 1s 0.0087 -0.1425 0.0282 -0.1025 0.0038 -0.0786 -0.0190 -0.0751 -0.0769 -0.0630 62 H23 1s 0.0339 -0.1100 0.0391 -0.0332 0.0056 -0.0205 -0.0052 -0.0490 0.0305 0.0333 63 O1 1s 0.2207 0.1058 -0.6255 0.1156 -0.0355 0.0733 -0.0081 -0.0189 0.0541 0.3370 64 O1 1s 0.0818 0.0231 -0.1587 0.0142 0.0237 0.1011 -0.0307 0.0362 0.0456 0.2870 65 O1 2px 0.0112 0.0404 -0.1984 0.1333 -0.0875 -0.0244 0.0043 0.0074 0.0112 0.1217 66 O1 2px -0.0438 0.0150 0.1842 -0.0596 0.0135 -0.1375 0.0424 -0.1331 -0.0740 -0.1013 67 O1 2px -0.0150 -0.0229 0.2194 -0.0940 0.0034 -0.0528 0.0044 -0.0332 -0.0025 -0.0167 68 O1 2pz -0.0417 -0.0843 0.0517 0.0904 0.0173 0.1948 0.1757 -0.3015 -0.0138 0.0475 69 O1 2pz 0.0210 0.0745 -0.0474 -0.1797 0.0523 -0.1125 -0.3861 0.5334 -0.0236 0.0866 70 O1 2pz 0.1642 -0.0128 -0.0466 -0.0885 0.2325 0.1831 -0.4784 0.5089 -0.2803 0.1403 71 O1 3d0 0.0483 0.0567 -0.0320 -0.0803 0.0654 -0.0486 0.0100 -0.0773 -0.0412 -0.0148 72 O1 3d1+ 0.0192 0.0040 -0.0084 -0.0231 0.0896 0.0606 -0.3279 0.2464 -0.1776 0.2416 73 O1 3d2+ -0.0056 -0.0033 -0.0723 0.0576 -0.0495 0.0135 -0.0187 0.0458 0.0011 0.0631 74 O23 1s 0.1092 -0.5123 0.4997 0.0355 0.0365 -0.0539 0.0074 0.0487 0.1534 -0.2929 75 O23 1s 0.0769 -0.1179 0.1431 0.0951 -0.0191 -0.0568 -0.0266 -0.0014 0.1776 -0.2406 76 O23 2px -0.0442 0.2038 -0.3532 0.2377 -0.0484 0.2008 -0.0373 0.0828 0.1052 -0.0472 77 O23 2px 0.0964 -0.2449 0.4002 -0.3406 0.0799 -0.4671 0.0406 -0.2142 -0.2122 0.1461 78 O23 2px 0.0458 -0.2194 0.3332 -0.2578 0.1426 -0.1955 0.0519 -0.1562 -0.0888 0.1615 79 O23 2py 0.0449 0.0901 0.0432 0.0317 -0.0710 -0.1394 -0.0188 -0.0424 -0.0387 0.1714 80 O23 2py -0.0411 -0.1040 -0.1262 0.1154 -0.0475 0.0881 -0.0121 -0.0162 0.0480 -0.2202 81 O23 2py -0.0195 -0.1207 -0.0062 0.1216 -0.0291 0.0186 0.0190 0.0156 0.0329 -0.1083 82 O23 2pz 0.1159 -0.0825 -0.0736 0.2412 0.1803 0.0581 0.3028 0.0514 -0.4179 -0.1158 83 O23 2pz -0.1146 0.1081 0.0596 -0.2833 -0.3247 -0.2218 -0.6536 -0.2254 0.6724 0.0184 84 O23 2pz 0.2972 -0.0075 0.1720 -0.0837 -0.1762 0.0379 -0.7209 -0.6367 0.1791 -0.0976 85 O23 3d2- -0.0272 -0.0459 -0.0326 -0.0011 -0.0315 0.0924 -0.0216 0.0131 0.0173 -0.1893 86 O23 3d1- -0.0574 -0.0100 -0.0213 0.0782 0.2605 0.0292 0.4758 0.2972 -0.0473 0.2309 87 O23 3d0 0.0113 0.0503 0.1028 0.1601 -0.0512 0.0659 -0.0365 0.0915 0.1419 0.0301 88 O23 3d1+ 0.0184 -0.0012 -0.0092 -0.0943 -0.2043 0.1377 0.3158 0.1444 -0.3116 0.1019 89 O23 3d2+ -0.0207 0.0739 -0.0897 0.2471 -0.1008 0.2063 -0.0270 0.1361 0.2196 -0.1138 90 N12 1s -0.0666 -0.1019 -0.0378 -0.0242 -0.0152 -0.0411 -0.0207 0.0609 0.0427 0.0343 91 N12 2px 0.1309 0.1815 0.0506 0.0116 0.0751 0.1046 0.0474 -0.1258 -0.0615 -0.0439 92 N12 2px 0.0231 -0.0314 0.1230 -0.1055 0.0212 0.2350 -0.0589 0.0597 0.0736 0.0742 93 N12 2py 0.2165 0.2996 0.1313 0.0592 0.0340 0.2011 0.0791 -0.1717 -0.1352 -0.1071 94 N12 2py 0.0986 0.0457 0.0222 -0.1425 0.1337 0.2625 -0.0774 0.0854 0.0610 0.1131 95 N12 2pz 0.2069 0.2849 0.1186 0.0350 0.0647 0.1461 0.0714 -0.1444 -0.0704 -0.0696 96 N12 2pz 0.0792 0.0577 0.0639 -0.1099 0.0343 0.2339 -0.1216 0.0710 0.1061 0.0939 97 N3 1s -0.0125 -0.0281 -0.0411 -0.0409 -0.0297 -0.0098 0.0037 -0.0218 0.0023 -0.0320 98 N3 2px -0.0099 -0.0306 -0.0655 -0.0786 -0.0746 -0.0153 0.0026 -0.0361 0.0013 -0.0652 99 N3 2px -0.0265 -0.0383 0.0059 -0.1036 0.0522 0.1600 -0.0073 0.0965 0.1212 0.0965 100 N3 2pz 0.0597 0.1161 0.1618 0.2185 0.1008 -0.0565 0.0037 0.0839 -0.0369 0.1113 101 N3 2pz 0.0294 0.0765 -0.0028 0.1551 -0.0694 -0.3694 -0.0160 -0.1353 -0.1661 -0.1833 102 N45 1s 0.0647 -0.1080 -0.0036 0.0460 -0.0112 0.0263 0.0037 -0.0551 -0.0169 0.0504 103 N45 2px -0.0967 0.1951 -0.0110 -0.1087 0.0113 -0.0632 -0.0118 0.1058 0.0170 -0.1244 104 N45 2px -0.0579 0.0078 0.0913 0.0389 -0.0052 -0.0925 0.0115 0.0433 0.0518 0.0016 105 N45 2py -0.2103 0.3253 0.0113 -0.1239 0.0564 -0.0821 -0.0296 0.1821 0.0803 -0.1963 106 N45 2py -0.0863 0.0925 -0.0545 -0.0917 -0.0306 -0.0096 0.0048 -0.0018 0.0612 -0.0439 107 N45 2pz 0.2075 -0.2841 0.0035 0.1301 -0.0288 0.0674 0.0253 -0.1367 -0.0097 0.1694 108 N45 2pz 0.0465 -0.0573 -0.0360 -0.0647 -0.0912 0.0243 -0.1730 -0.0272 -0.0011 0.0331 109 N6 1s 0.0391 -0.0430 -0.0326 0.0112 0.0408 0.0040 -0.0037 0.0204 -0.0245 -0.0597 110 N6 2px 0.1354 -0.1469 -0.1169 0.0445 0.1649 0.0108 -0.0072 0.0837 -0.0796 -0.2621 111 N6 2px 0.0763 -0.0498 0.0020 0.0121 0.0310 0.0204 -0.0078 -0.0334 0.0351 -0.0162 112 N6 2pz 0.1303 -0.1118 -0.0828 0.0250 0.1046 0.0041 -0.0005 0.0732 -0.0510 -0.1820 113 N6 2pz 0.0433 -0.0280 -0.0157 0.0232 0.0146 -0.0489 -0.0726 0.0193 0.0441 -0.0271 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0038 0.0033 0.0031 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0012 0.0064 -0.1271 0.0633 0.0047 0.0078 -0.0017 0.0130 0.0124 0.0694 2 FE1 1s -0.0084 0.0219 -0.4869 0.2179 0.0185 0.0382 -0.0065 0.0535 0.0510 0.2715 3 FE1 1s 0.0201 -0.0022 0.2950 -0.0269 -0.0118 -0.0645 0.0037 -0.0440 -0.0439 -0.1562 4 FE1 1s -0.0757 -0.1616 1.2645 -1.0834 -0.0240 0.7341 0.1101 0.3351 0.2214 -0.4301 5 FE1 1s -0.3117 -0.1381 -0.7790 1.1794 0.0032 -1.4049 -0.2909 0.8548 0.0404 1.0074 6 FE1 1s -0.0331 -0.0250 -0.0038 -0.0449 -0.0021 -0.0319 -0.0132 0.0230 -0.0181 0.0861 7 FE1 2px -0.0307 0.0146 0.0021 0.0019 0.0062 0.0000 0.0094 0.0059 -0.0273 -0.0117 8 FE1 2px -0.3079 0.1443 0.0207 0.0192 0.0558 0.0009 0.1020 0.0656 -0.2985 -0.1301 9 FE1 2px 0.3373 -0.1678 -0.0227 -0.0268 -0.0782 0.0010 -0.1177 -0.0785 0.3653 0.1612 10 FE1 2px 0.1673 0.6003 0.0981 -0.0177 -0.1850 0.0752 0.1235 0.1332 -0.3763 -0.0768 11 FE1 2px -0.1445 -0.1550 -0.0354 0.0348 0.0486 -0.0545 0.0392 -0.0470 0.0057 -0.0688 12 FE1 2pz -0.0062 -0.0076 0.0098 0.0447 -0.0001 0.0171 -0.0008 0.0003 0.0042 -0.0256 13 FE1 2pz -0.0636 -0.0763 0.0859 0.4701 -0.0011 0.1780 -0.0083 0.0056 0.0445 -0.2647 14 FE1 2pz 0.0565 0.0809 -0.1307 -0.5523 0.0006 -0.2276 0.0089 -0.0058 -0.0624 0.3465 15 FE1 2pz 0.0635 -0.0420 0.2302 -0.4803 -0.0070 0.4207 -0.0062 0.0165 0.0928 -0.4605 16 FE1 2pz 0.0934 0.0535 0.1642 0.1014 0.0047 0.2924 0.0405 -0.2612 -0.0124 -0.2597 17 FE1 3d0 0.0178 -0.0101 0.0648 -0.0061 0.0015 -0.0778 -0.0041 -0.0435 -0.0164 0.0009 18 FE1 3d0 -0.0629 0.0204 -0.1446 0.0100 -0.0090 0.1935 0.0090 0.1077 0.0270 0.0249 19 FE1 3d0 0.1507 0.1753 -0.0350 0.1842 -0.0084 -0.2393 0.0724 -0.2554 -0.1705 0.2221 20 FE1 3d1+ 0.0004 0.0836 0.0065 0.0003 -0.0313 0.0110 -0.0100 -0.0106 0.0771 0.0643 21 FE1 3d1+ 0.0955 -0.1189 0.0152 -0.0345 0.1454 -0.0126 0.0096 0.0194 -0.1651 -0.1532 22 FE1 3d1+ 0.0255 -0.2853 -0.0074 -0.0687 -0.0616 -0.0221 -0.0027 -0.1070 0.3702 0.0680 23 FE1 3d2+ -0.0511 0.0160 -0.0094 -0.0014 -0.0107 0.0039 -0.0592 -0.0281 0.1437 0.1011 24 FE1 3d2+ 0.0523 -0.0711 0.0023 0.0258 -0.0149 -0.0164 0.1463 0.0663 -0.3474 -0.2399 25 FE1 3d2+ -0.1264 -0.0814 0.0184 -0.1098 -0.0478 -0.0075 -0.0815 -0.0684 0.2907 0.0981 26 FE1 4f0 -0.0244 -0.0097 -0.0034 -0.0880 -0.0084 -0.0178 0.0079 -0.0177 -0.1080 0.6670 27 FE1 4f1+ 0.0514 -0.0371 0.0008 0.0162 0.0568 -0.0106 -0.0090 0.0019 -0.0399 -0.0998 28 FE1 4f2+ -0.0298 0.0144 0.0000 0.0048 -0.0371 -0.0031 0.0199 0.0083 -0.0489 -0.0457 29 FE1 4f3+ -0.0070 -0.0081 0.0168 0.0017 0.0000 0.0360 0.0033 0.0176 0.0021 0.0692 30 FE2 1s 0.0026 0.0151 -0.0956 -0.0183 0.0025 0.0883 -0.0099 -0.0928 -0.0280 -0.0201 31 FE2 1s 0.0119 0.0595 -0.3730 -0.0721 0.0108 0.3424 -0.0383 -0.3576 -0.1051 -0.0954 32 FE2 1s -0.0156 -0.0415 0.2458 0.0427 -0.0105 -0.2087 0.0218 0.1812 0.0368 0.1323 33 FE2 1s -0.0541 -0.1848 0.9773 0.2419 0.0038 -0.2148 0.1304 1.4309 0.6638 -0.4413 34 FE2 1s 0.3631 0.2808 -0.2697 -0.8497 0.0138 1.2463 0.1731 -1.5839 -0.3723 -0.8180 35 FE2 1s 0.0300 0.0211 0.0155 -0.0119 0.0021 0.0093 0.0246 0.0126 0.0313 -0.0829 36 FE2 2px -0.0146 0.0220 0.0050 -0.0018 -0.0053 -0.0042 -0.0327 -0.0011 0.0052 -0.0085 37 FE2 2px -0.1461 0.2180 0.0495 -0.0175 -0.0676 -0.0431 -0.3476 -0.0135 0.0574 -0.0913 38 FE2 2px 0.1704 -0.2453 -0.0557 0.0208 0.0662 0.0520 0.4152 0.0179 -0.0698 0.1175 39 FE2 2px -0.2783 0.0244 -0.0136 0.0165 -0.0235 -0.0905 0.3960 -0.2471 0.4236 -0.1031 40 FE2 2px -0.0210 0.0351 0.0005 0.0157 -0.1062 0.0091 -0.3508 0.0855 -0.1419 -0.0439 41 FE2 2pz -0.0022 0.0014 -0.0136 -0.0148 -0.0002 -0.0320 0.0059 0.0378 0.0104 -0.0068 42 FE2 2pz -0.0222 0.0112 -0.1260 -0.1492 -0.0017 -0.3434 0.0632 0.4140 0.1119 -0.0744 43 FE2 2pz 0.0145 -0.0188 0.1640 0.1828 0.0006 0.4058 -0.0738 -0.4922 -0.1383 0.1094 44 FE2 2pz 0.0626 -0.0111 -0.0403 -0.1306 0.0095 0.3072 -0.0481 -0.2838 -0.0185 -0.5384 45 FE2 2pz 0.0945 0.0710 -0.0664 -0.3258 0.0018 0.1305 0.0746 -0.0555 0.0373 -0.2383 46 FE2 3d0 -0.0658 -0.0392 0.0691 -0.0237 -0.0142 -0.0913 -0.0027 -0.0479 -0.0799 0.0310 47 FE2 3d0 0.1534 0.0855 -0.1414 0.0713 0.0341 0.2325 0.0171 0.1454 0.2059 -0.1061 48 FE2 3d0 -0.0784 -0.0840 -0.0139 -0.0940 -0.0256 -0.1349 -0.1831 -0.2056 -0.1381 -0.1609 49 FE2 3d1+ 0.0970 0.0602 -0.0065 0.0019 0.0701 -0.0019 0.0461 -0.0520 0.0653 -0.0605 50 FE2 3d1+ -0.2347 -0.1011 -0.0051 0.0084 -0.2516 0.0252 -0.1971 0.1532 -0.1698 0.1483 51 FE2 3d1+ -0.2641 0.0076 0.0358 -0.0418 0.0768 -0.1262 -0.0190 -0.1756 0.3330 -0.1557 52 FE2 3d2+ -0.0595 -0.0108 0.0062 -0.0042 0.0375 0.0218 0.0931 0.0436 -0.0895 0.1022 53 FE2 3d2+ 0.1126 0.0376 -0.0089 0.0101 -0.1410 -0.0614 -0.2849 -0.0986 0.2027 -0.2554 54 FE2 3d2+ -0.0323 0.0412 -0.0415 0.0389 -0.0491 0.1077 0.0669 0.1195 -0.2498 0.1763 55 FE2 4f0 -0.0012 0.0002 0.0017 -0.0104 0.0094 -0.0273 -0.0142 0.0081 -0.0210 0.0273 56 FE2 4f1+ 0.0454 -0.0318 -0.0023 -0.0050 0.0385 -0.0141 0.0028 -0.0114 -0.0126 -0.0102 57 FE2 4f2+ 0.0219 -0.0338 -0.0019 0.0050 0.0280 0.0260 0.0374 -0.0129 -0.0359 0.0530 58 FE2 4f3+ -0.0051 -0.0035 0.0199 0.0238 -0.0075 0.0573 0.0198 0.0002 0.0175 0.0005 59 H1 1s 0.1769 -0.1460 0.1234 -0.0341 0.0227 -0.1368 -0.0065 -0.0502 -0.0591 -0.0272 60 H1 1s 0.0979 -0.0915 -0.1142 -0.0464 0.0469 0.0044 -0.0203 -0.0289 -0.0257 0.0021 61 H23 1s -0.1847 0.0935 0.2516 -0.0371 -0.0350 -0.2350 0.0076 -0.0702 -0.0598 0.1017 62 H23 1s -0.0965 0.1255 -0.2196 -0.0600 -0.0485 0.0138 0.0091 -0.0204 -0.0100 0.1526 63 O1 1s -0.1820 0.3126 -0.2291 -0.0990 0.4107 0.2230 -0.0267 0.1583 0.0902 0.2328 64 O1 1s -0.0473 0.1693 -0.1749 -0.0382 0.5237 0.3218 -0.0463 0.1632 0.1169 0.3752 65 O1 2px 0.1271 -0.0694 0.0151 -0.0265 0.1089 -0.0360 -0.0246 -0.0175 -0.0361 0.0367 66 O1 2px -0.3743 0.2515 -0.0842 0.0603 -0.3165 0.1096 0.0127 0.1034 0.0961 -0.1055 67 O1 2px 0.0304 0.0906 0.2919 0.1363 0.0273 0.1054 0.1526 0.0183 0.1055 0.0294 68 O1 2pz 0.0194 -0.0359 0.0102 -0.0117 0.0131 0.0178 0.0140 -0.0015 -0.0365 -0.0471 69 O1 2pz -0.0686 0.0056 -0.0329 0.0463 -0.0389 -0.0672 -0.0883 0.0104 0.1601 0.0832 70 O1 2pz 0.0711 0.0918 -0.0225 -0.0262 -0.0172 0.2501 0.1031 -0.1862 -0.2372 -0.0175 71 O1 3d0 -0.1534 0.0638 0.1183 0.1930 -0.5700 0.4423 0.1937 0.1525 0.1888 0.2186 72 O1 3d1+ -0.1361 -0.1232 -0.0584 0.0675 -0.0383 -0.0168 0.0025 0.0207 0.0710 -0.0940 73 O1 3d2+ 0.3761 -0.3545 0.3414 0.0763 -0.3195 -0.0794 0.0573 -0.0801 -0.0845 0.0404 74 O23 1s 0.1135 -0.2637 -0.6341 -0.1153 -0.3821 0.3542 0.0744 0.2515 0.1099 0.0746 75 O23 1s -0.0188 -0.1319 -0.4844 0.0257 -0.5020 0.4884 0.1029 0.2256 0.0744 0.1171 76 O23 2px -0.0271 -0.0152 0.0011 -0.0110 0.1612 0.0394 -0.0164 0.0386 0.0312 0.0187 77 O23 2px 0.0176 -0.0071 0.0499 0.0234 -0.3464 -0.1058 0.0092 -0.1027 -0.1002 0.0332 78 O23 2px 0.1640 0.0631 -0.2777 -0.1615 0.1340 0.0086 0.1807 0.0131 0.1216 0.3939 79 O23 2py 0.1596 -0.0708 0.0011 0.0141 0.0372 0.0527 -0.0218 0.0260 0.0093 -0.1509 80 O23 2py -0.4612 0.2487 0.1072 0.0208 -0.1863 -0.1749 0.0172 -0.1022 -0.0864 0.4350 81 O23 2py -0.0633 0.1421 -0.4627 -0.1971 -0.0262 -0.1947 0.0762 -0.0710 -0.0242 0.0109 82 O23 2pz 0.0586 0.0755 0.0190 -0.0217 -0.0078 0.0427 -0.0268 -0.0521 0.0645 -0.1117 83 O23 2pz -0.0306 -0.0473 -0.0471 0.1125 0.0323 -0.0993 0.1263 0.1807 -0.1786 0.2029 84 O23 2pz 0.1431 0.0915 0.0832 -0.3327 0.0283 0.3918 0.1768 -0.5775 0.0548 -0.1681 85 O23 3d2- -0.5269 0.2729 0.6786 0.1641 -0.0120 -0.2135 -0.0029 -0.1969 -0.1635 -0.1747 86 O23 3d1- -0.1020 -0.0839 0.0590 -0.0834 -0.0876 -0.0890 -0.2583 -0.3131 0.4985 0.2142 87 O23 3d0 0.0729 -0.1657 0.3195 0.3366 0.5726 0.7221 -0.1651 0.2580 0.1347 -0.1821 88 O23 3d1+ -0.0632 -0.0856 -0.0540 0.0349 0.0655 0.1517 0.4122 0.3406 -0.8755 0.0964 89 O23 3d2+ -0.1305 0.0421 -0.3535 -0.0958 -0.5938 -0.0679 0.1121 -0.0486 -0.1121 -0.6479 90 N12 1s 0.0448 0.0797 0.0640 -0.1792 -0.0095 0.0684 0.0089 0.0193 0.0040 -0.0118 91 N12 2px -0.0752 -0.1353 -0.0915 0.2554 0.0235 -0.1079 -0.0156 -0.0266 -0.0328 -0.0200 92 N12 2px 0.2166 0.2658 0.2682 -0.5377 0.0207 0.2481 0.0538 0.0719 -0.1223 -0.1602 93 N12 2py -0.1315 -0.2182 -0.1582 0.4354 0.0386 -0.1786 -0.0405 -0.0573 0.0117 0.0194 94 N12 2py 0.2572 0.3438 0.4618 -0.9910 -0.1198 0.4174 0.0842 0.0423 0.1201 -0.1373 95 N12 2pz -0.1108 -0.1945 -0.1395 0.3805 0.0339 -0.1324 -0.0262 -0.0338 -0.0078 -0.0053 96 N12 2pz 0.1589 0.2898 0.3102 -0.9335 -0.0314 0.4939 0.0536 0.1902 -0.0281 -0.2362 97 N3 1s -0.0820 -0.1223 -0.0038 -0.0678 0.0065 0.0161 -0.0021 0.0035 0.0060 -0.0074 98 N3 2px -0.1693 -0.2234 -0.0091 -0.1117 0.0163 0.0370 -0.0096 0.0111 0.0176 -0.0058 99 N3 2px 0.2341 0.3651 -0.0680 0.2528 -0.0466 -0.0770 0.0053 0.0065 0.0153 0.0846 100 N3 2pz 0.2978 0.4339 0.0196 0.2184 -0.0399 -0.0522 0.0209 -0.0118 -0.0162 0.0053 101 N3 2pz -0.5353 -0.7796 0.0255 -0.5689 0.0474 0.1927 -0.0558 0.0227 0.1961 -0.1261 102 N45 1s -0.0134 -0.0067 0.0253 0.0063 0.0346 -0.0824 0.1420 0.1207 0.1122 -0.0131 103 N45 2px 0.0240 0.0163 -0.0368 -0.0089 -0.0363 0.1036 -0.2087 -0.1679 -0.1451 -0.0032 104 N45 2px -0.0449 -0.0527 0.1325 0.0103 0.1693 -0.3190 0.4043 0.2744 0.4351 -0.0951 105 N45 2py 0.0226 0.0168 -0.0612 -0.0168 -0.0586 0.1883 -0.3276 -0.2842 -0.2830 0.0436 106 N45 2py -0.0242 -0.0251 0.1808 0.0586 0.1171 -0.3992 0.7181 0.6193 0.4325 0.0493 107 N45 2pz -0.0385 -0.0206 0.0577 0.0101 0.0438 -0.1771 0.2640 0.2473 0.2043 -0.0160 108 N45 2pz 0.0316 -0.0065 -0.1123 -0.0595 -0.1923 0.3924 -0.6879 -0.6643 -0.6701 0.0006 109 N6 1s 0.0187 0.0054 0.0095 0.0048 -0.0326 -0.0250 -0.1132 0.1172 -0.0157 0.0002 110 N6 2px 0.0529 0.0228 0.0267 0.0133 -0.0641 -0.0582 -0.3141 0.3257 -0.0475 0.0073 111 N6 2px -0.0033 0.0162 -0.1076 -0.0295 0.1970 0.1992 0.7550 -0.6886 0.0998 -0.0120 112 N6 2pz 0.0432 0.0157 0.0224 0.0094 -0.0457 -0.0593 -0.2186 0.2374 -0.0287 -0.0007 113 N6 2pz -0.0752 -0.0217 -0.0339 -0.0523 0.1664 0.0870 0.4540 -0.6277 0.1213 -0.0815 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0023 0.0023 0.0022 0.0022 0.0022 0.0020 0.0020 0.0019 1 FE1 1s -0.0908 0.0462 0.0245 -0.0743 0.0564 0.2375 0.0141 -0.0124 -0.4297 -0.1210 2 FE1 1s -0.3631 0.2009 0.1134 -0.3135 0.2414 1.0070 0.0693 -0.0560 -1.8800 -0.5451 3 FE1 1s 0.2443 -0.1997 -0.1416 0.2668 -0.2144 -0.8459 -0.1037 0.0605 1.7583 0.5712 4 FE1 1s 0.1722 0.2746 0.3724 0.0213 0.0375 -0.1963 0.3992 -0.0438 -0.5145 -0.3655 5 FE1 1s -0.7704 0.5170 0.7676 -0.2258 0.4668 0.8149 0.4678 0.2833 1.9134 -0.3798 6 FE1 1s -0.0648 0.0581 0.0564 -0.0108 0.0188 0.0384 0.0641 0.0218 0.1248 -0.0241 7 FE1 2px -0.0092 0.0436 -0.0375 0.0039 -0.0469 0.0090 0.0043 0.0077 0.0009 0.0043 8 FE1 2px -0.0989 0.4938 -0.4274 0.0473 -0.5666 0.1130 0.0555 0.0966 0.0100 0.0509 9 FE1 2px 0.1291 -0.6080 0.5244 -0.0509 0.7379 -0.1443 -0.0686 -0.1274 -0.0145 -0.0741 10 FE1 2px -0.0789 0.1021 -0.0964 -0.0502 -0.6508 0.1207 0.0433 -0.2095 0.0292 0.1337 11 FE1 2px -0.0873 0.0303 -0.0132 -0.0021 -0.0425 0.0043 -0.0158 -0.0698 0.0112 -0.0089 12 FE1 2pz 0.0227 -0.0085 -0.0104 0.0021 -0.0096 -0.0439 0.0335 -0.0068 -0.0361 0.0078 13 FE1 2pz 0.2398 -0.1039 -0.1231 0.0324 -0.1200 -0.5416 0.3965 -0.0822 -0.4389 0.0877 14 FE1 2pz -0.3000 0.1364 0.1710 -0.0337 0.1559 0.7019 -0.5269 0.1135 0.6363 -0.1385 15 FE1 2pz 0.2506 -0.3413 -0.5301 -0.0668 -0.1657 -0.5133 0.2718 -0.2037 -1.5896 0.4053 16 FE1 2pz 0.2224 -0.1518 -0.1693 0.0511 -0.0980 -0.1157 -0.2542 -0.0758 -0.4168 0.0993 17 FE1 3d0 0.0118 -0.0019 -0.0080 0.0102 -0.0145 -0.0473 0.0127 -0.0086 -0.0535 0.0206 18 FE1 3d0 -0.0242 0.0289 0.0672 -0.0304 0.0604 0.1485 0.0117 0.0314 0.2109 -0.0761 19 FE1 3d0 -0.0557 0.1212 0.0460 0.0057 -0.0766 0.0215 -0.0692 0.0391 0.3906 -0.1103 20 FE1 3d1+ 0.0689 -0.0425 0.0330 -0.0044 0.0402 -0.0121 0.0032 -0.0141 -0.0076 0.0122 21 FE1 3d1+ -0.1510 0.1963 -0.1573 0.0154 -0.1283 0.0246 -0.0026 0.0991 -0.0002 -0.0370 22 FE1 3d1+ 0.1113 0.0783 -0.1007 0.0555 0.1252 -0.0463 0.0657 0.0563 -0.1198 -0.0163 23 FE1 3d2+ 0.1144 0.0779 -0.0644 0.0137 -0.0407 0.0148 0.0077 -0.0021 -0.0055 0.0061 24 FE1 3d2+ -0.2828 -0.2511 0.2082 -0.0378 0.1212 -0.0353 -0.0250 -0.0302 0.0317 -0.0106 25 FE1 3d2+ 0.1537 0.0771 -0.0414 -0.0081 -0.0113 -0.0238 0.0032 -0.1023 -0.0801 -0.0039 26 FE1 4f0 -0.4815 -0.0943 -0.1693 0.1326 -0.0491 -0.4418 0.0458 -0.0535 -0.0866 -0.0294 27 FE1 4f1+ -0.0085 0.4541 -0.3853 0.1223 0.7151 -0.1143 -0.0624 -0.2182 0.0344 0.0259 28 FE1 4f2+ -0.0627 -0.1955 0.1707 -0.0445 0.0683 -0.0380 -0.0215 -0.1929 0.0078 0.2294 29 FE1 4f3+ -0.0739 0.0201 -0.0054 -0.0547 0.0350 0.1667 0.0321 0.0097 -0.0879 0.9274 30 FE2 1s 0.0278 -0.0698 -0.0692 0.1041 -0.0269 -0.0278 -0.2765 0.0590 -0.0119 0.0447 31 FE2 1s 0.1222 -0.2857 -0.2857 0.4276 -0.1157 -0.1239 -1.1758 0.2555 -0.0512 0.1978 32 FE2 1s -0.1252 0.2091 0.2173 -0.3135 0.1079 0.1366 0.9963 -0.2286 0.0419 -0.1939 33 FE2 1s 0.0451 0.1951 0.1918 -0.2415 -0.0330 -0.3069 0.3459 0.0199 -0.0582 0.2398 34 FE2 1s 0.7934 -0.6361 -0.8843 0.2556 -0.4550 -0.5925 -0.8500 -0.2886 -1.7609 0.2938 35 FE2 1s 0.0558 -0.0629 -0.0706 0.0104 -0.0224 -0.0792 -0.0046 -0.0190 -0.1598 0.0385 36 FE2 2px -0.0111 0.0123 -0.0045 -0.0142 0.0130 -0.0161 -0.0053 0.0702 -0.0088 0.0036 37 FE2 2px -0.1233 0.1371 -0.0358 -0.1382 0.1573 -0.1797 -0.0462 0.8597 -0.1023 0.0429 38 FE2 2px 0.1580 -0.1727 0.0542 0.1544 -0.2036 0.2175 0.0450 -1.1154 0.1287 -0.0514 39 FE2 2px -0.1831 -0.0061 -0.0284 0.0548 0.3385 -0.1042 0.0625 0.9003 -0.0768 -0.0062 40 FE2 2px -0.0396 -0.0311 0.0158 0.0083 0.0559 -0.0071 0.0001 -0.0219 0.0049 -0.0045 41 FE2 2pz 0.0089 -0.0211 -0.0220 0.0150 -0.0029 0.0137 -0.0483 0.0010 -0.0230 -0.0019 42 FE2 2pz 0.0987 -0.2215 -0.2287 0.1720 -0.0419 0.1451 -0.5954 -0.0030 -0.2865 -0.0201 43 FE2 2pz -0.1281 0.2705 0.2857 -0.1910 0.0591 -0.1839 0.7619 0.0196 0.3988 0.0272 44 FE2 2pz 0.4403 -0.2592 -0.3305 -0.1212 -0.1503 -0.0962 -0.4203 -0.2248 -1.0206 0.1546 45 FE2 2pz 0.1655 -0.1828 -0.2679 0.0357 -0.1164 -0.2637 -0.0367 -0.0676 -0.5334 0.1175 46 FE2 3d0 0.0876 -0.0022 0.0136 -0.0096 0.0167 0.0397 0.0327 0.0062 0.0266 -0.0089 47 FE2 3d0 -0.1762 -0.0028 -0.0477 0.0207 -0.0600 -0.1589 -0.0656 -0.0286 -0.1398 0.0618 48 FE2 3d0 0.2212 -0.1128 -0.1071 -0.1252 0.0147 0.0150 0.0974 -0.0854 -0.2165 -0.0632 49 FE2 3d1+ -0.0907 0.0292 -0.0129 -0.0253 0.0191 -0.0383 -0.0179 0.0948 -0.0142 0.0075 50 FE2 3d1+ 0.2120 -0.1154 0.0512 0.0884 -0.0302 0.1062 0.0472 -0.2936 0.0465 -0.0226 51 FE2 3d1+ -0.1888 -0.0336 -0.0347 0.1071 0.1039 0.0084 0.0627 -0.0423 -0.0404 -0.0419 52 FE2 3d2+ 0.1504 0.0192 0.0097 -0.0348 0.0364 -0.0112 -0.0018 0.1074 -0.0119 0.0088 53 FE2 3d2+ -0.3687 -0.0791 -0.0099 0.1027 -0.0808 0.0421 0.0158 -0.3226 0.0364 -0.0287 54 FE2 3d2+ 0.2363 0.0484 -0.0166 -0.0013 0.0678 0.0191 -0.0267 0.1553 0.0251 -0.0024 55 FE2 4f0 -0.0023 0.5042 0.6273 0.2297 -0.0737 -0.1623 -0.2046 -0.0128 -0.0966 0.0009 56 FE2 4f1+ -0.0203 0.2222 0.1464 -0.4062 -0.1347 -0.2873 -0.3598 -0.2364 -0.1550 0.0771 57 FE2 4f2+ 0.0671 0.0896 0.0729 -0.1957 -0.0186 -0.0913 -0.0421 0.0133 0.0608 -0.0183 58 FE2 4f3+ -0.0237 0.0455 0.1990 0.7191 0.0178 0.1065 0.1534 0.0593 -0.1070 0.0559 59 H1 1s -0.0440 0.0082 -0.0329 0.0166 -0.0338 0.0185 -0.0101 0.0641 -0.0187 0.0111 60 H1 1s -0.0817 0.0470 -0.0883 -0.0403 0.0912 -0.1173 0.0253 -0.0302 -0.0784 0.0298 61 H23 1s 0.1009 -0.0471 0.0026 0.0218 0.0464 0.0261 -0.0393 -0.0519 -0.0302 0.0141 62 H23 1s -0.0585 -0.1566 -0.0869 0.0717 -0.0977 -0.0100 0.1714 0.0285 -0.0205 0.0752 63 O1 1s 0.0235 0.2167 -0.2507 0.0128 -0.0908 0.1515 -0.1951 0.2662 -0.0531 0.0298 64 O1 1s 0.0700 0.2739 -0.3478 0.0271 -0.0927 0.1486 -0.1835 0.3013 -0.0681 0.0858 65 O1 2px -0.0422 0.0456 -0.0891 0.0122 -0.0236 0.0454 -0.0851 0.1080 -0.0589 0.0177 66 O1 2px 0.1290 -0.1867 0.2994 -0.0207 0.0432 -0.0347 0.1335 -0.3152 0.1725 -0.0957 67 O1 2px 0.1217 -0.0323 0.1228 -0.0123 -0.0070 0.0448 0.0062 -0.0474 0.1174 -0.0109 68 O1 2pz 0.0378 -0.0727 0.0040 0.0152 -0.0265 -0.0963 -0.0622 0.0039 -0.0643 0.0169 69 O1 2pz -0.0733 0.1560 -0.0724 0.0046 0.0653 0.1787 0.1076 0.0196 0.1078 -0.0137 70 O1 2pz 0.0987 -0.0977 -0.0102 0.0555 0.0927 -0.1081 -0.1782 0.2685 -0.0134 0.0101 71 O1 3d0 0.1443 0.1226 -0.0593 -0.0489 0.0428 0.0490 -0.1491 0.0008 0.0524 -0.0486 72 O1 3d1+ 0.1102 -0.3109 0.1219 0.0639 0.2023 -0.3445 -0.2096 0.2526 -0.0176 0.0628 73 O1 3d2+ -0.0460 0.0829 -0.1330 0.0316 -0.1040 0.1274 -0.1578 0.2262 -0.0920 -0.0081 74 O23 1s -0.4893 -0.3261 0.0376 0.1379 0.1184 0.3455 -0.3797 -0.1765 0.0059 0.0360 75 O23 1s -0.7128 -0.4606 0.0055 0.2282 0.1112 0.3748 -0.3289 -0.1852 0.0108 0.1932 76 O23 2px 0.1177 0.1060 -0.0217 -0.0366 -0.0665 -0.0541 0.0942 0.1355 0.0383 0.0104 77 O23 2px -0.2476 -0.3022 0.0399 0.1115 0.1645 0.0908 -0.1278 -0.3366 -0.1015 0.0410 78 O23 2px 0.3607 -0.0229 -0.0729 0.0051 0.0591 -0.0197 -0.0077 0.0077 -0.0979 0.0033 79 O23 2py -0.0097 0.0942 0.0316 -0.0645 -0.0166 -0.1309 0.1294 0.0032 0.0513 -0.0263 80 O23 2py -0.0068 -0.3607 -0.0728 0.2101 0.0175 0.2646 -0.1351 -0.0683 -0.1158 0.1801 81 O23 2py -0.2160 -0.2032 -0.0613 0.0515 -0.0123 -0.0213 0.0446 -0.0197 -0.1313 0.0299 82 O23 2pz 0.0521 -0.0592 -0.1229 0.1433 -0.0424 -0.1516 -0.0736 -0.0331 -0.1345 -0.0008 83 O23 2pz -0.0950 0.0666 0.2281 -0.3385 0.0223 0.2429 0.0727 0.0369 0.2517 0.1163 84 O23 2pz 0.1297 -0.0137 -0.2317 0.1946 -0.3265 -0.1324 -0.2450 -0.2924 -0.2148 0.0014 85 O23 3d2- -0.3608 -0.1911 0.0497 0.0377 0.1595 0.1495 -0.3363 -0.1941 -0.1477 -0.0805 86 O23 3d1- -0.2439 0.0780 0.2633 -0.3475 0.2354 0.3280 0.2464 0.0798 -0.0488 -0.0547 87 O23 3d0 -0.4972 -0.1111 0.0382 -0.0059 -0.0345 0.1565 -0.2320 0.0102 0.1431 -0.1078 88 O23 3d1+ -0.0077 -0.1249 0.3143 -0.2375 0.4125 0.1345 0.1563 0.2759 -0.0768 -0.0768 89 O23 3d2+ -0.6620 0.0594 0.0232 -0.0454 -0.0360 -0.1531 0.1374 -0.0085 0.1031 -0.0197 90 N12 1s 0.0039 -0.0149 0.0238 -0.0033 0.0234 -0.0025 -0.0056 -0.0064 0.0142 -0.0094 91 N12 2px -0.0163 0.0413 -0.0457 0.0065 -0.0658 -0.0020 0.0169 0.0065 -0.0620 0.0068 92 N12 2px -0.0186 -0.0493 0.0069 -0.0161 -0.0196 -0.0699 0.0631 -0.0523 -0.1752 -0.0186 93 N12 2py 0.0314 0.0667 -0.0748 0.0125 -0.0860 -0.0074 0.0300 0.0087 -0.1121 0.0069 94 N12 2py 0.1478 0.0099 -0.0638 -0.0235 -0.0738 -0.1438 0.1465 -0.0572 -0.3905 -0.0204 95 N12 2pz 0.0034 0.0506 -0.0697 -0.0006 -0.0657 -0.0123 0.0470 0.0044 -0.1244 0.0102 96 N12 2pz 0.0593 -0.0563 -0.0316 -0.0073 -0.0180 -0.0820 0.1149 -0.0514 -0.3459 0.0163 97 N3 1s -0.0037 0.0214 -0.0107 0.0035 -0.0132 0.0070 -0.0025 0.0087 0.0159 -0.0026 98 N3 2px 0.0001 0.0331 -0.0231 -0.0012 -0.0376 0.0116 0.0059 0.0095 0.0187 0.0050 99 N3 2px -0.0106 -0.0029 0.0133 -0.0001 -0.0392 0.0686 -0.0272 -0.0007 0.1255 0.0176 100 N3 2pz 0.0234 -0.1093 0.0727 -0.0129 0.0951 -0.0449 0.0200 -0.0371 -0.1045 -0.0115 101 N3 2pz 0.0382 0.0108 -0.0254 0.0122 0.0565 -0.0530 0.0511 0.0053 -0.1648 -0.0202 102 N45 1s -0.0303 0.0059 0.0018 -0.0037 -0.0016 -0.0078 0.0162 -0.0120 0.0002 -0.0011 103 N45 2px 0.0198 0.0071 -0.0007 -0.0055 0.0154 -0.0028 -0.0228 0.0818 0.0006 0.0067 104 N45 2px -0.2130 0.0269 0.0586 -0.0293 0.0383 -0.0668 0.1343 0.0114 0.0822 -0.0109 105 N45 2py 0.1060 0.0086 0.0034 -0.0119 0.0233 0.0080 -0.0331 0.0938 0.0091 0.0101 106 N45 2py -0.0875 0.1188 0.0613 -0.0788 0.0538 -0.0953 0.2188 0.2590 0.1702 -0.0018 107 N45 2pz -0.0413 -0.0104 0.0013 0.0065 -0.0131 0.0137 0.0212 -0.0759 -0.0155 -0.0093 108 N45 2pz 0.3117 -0.1195 -0.0686 0.0095 -0.0487 0.1270 -0.1455 -0.1922 -0.1115 -0.0596 109 N6 1s -0.0002 0.0035 0.0012 -0.0079 -0.0008 -0.0070 0.0066 0.0109 -0.0021 0.0023 110 N6 2px 0.0007 0.0183 -0.0078 -0.0258 0.0186 -0.0332 0.0161 0.1025 -0.0217 0.0062 111 N6 2px 0.0247 -0.0239 -0.0498 0.0184 0.0312 0.0219 -0.1296 0.1733 -0.1080 0.0074 112 N6 2pz -0.0015 0.0163 -0.0058 -0.0236 0.0086 -0.0194 0.0015 0.0614 -0.0205 0.0058 113 N6 2pz 0.0131 -0.0276 -0.0506 -0.0025 0.0414 0.0089 -0.0671 0.1022 -0.0985 -0.0304 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0465 -0.0610 0.1292 0.0002 -0.0062 0.0414 -0.0132 -0.0273 0.1374 -0.0167 2 FE1 1s 0.2062 -0.2729 0.5804 -0.0032 -0.0394 0.2312 -0.0549 -0.1483 0.7526 -0.0852 3 FE1 1s -0.2025 0.2726 -0.5874 0.0219 0.0906 -0.3910 -0.0287 0.2141 -1.1088 0.0797 4 FE1 1s 0.0926 -0.1960 0.6012 -0.1248 -0.2039 0.9402 0.9429 -0.0841 1.8228 -0.2064 5 FE1 1s -0.0435 0.2850 1.9920 0.3208 -1.3258 1.7819 1.2193 -1.1506 2.5466 0.2848 6 FE1 1s 0.0130 0.0170 0.1652 0.0129 0.0407 -0.0253 0.0261 -0.0047 0.0261 -0.0745 7 FE1 2px 0.0208 0.0027 -0.0006 0.0015 0.0090 0.0070 0.0004 -0.0064 -0.0014 0.0023 8 FE1 2px 0.2505 0.0302 -0.0074 0.0112 0.1166 0.1242 0.0189 -0.1159 -0.0070 0.1028 9 FE1 2px -0.3532 -0.0441 0.0110 -0.0277 -0.2443 -0.2514 -0.0346 0.2118 0.0065 -0.1869 10 FE1 2px 0.5043 0.0150 0.0057 0.1982 1.3833 1.2075 0.0104 -0.1678 0.2029 0.5174 11 FE1 2px -0.0145 0.0043 0.0075 0.0251 -0.1303 0.2190 -0.0260 -0.1767 -0.0347 0.2125 12 FE1 2pz -0.0019 -0.0072 -0.0022 -0.0030 0.0009 -0.0014 0.0020 0.0023 -0.0055 0.0001 13 FE1 2pz -0.0216 -0.0917 -0.0268 -0.0417 0.0103 -0.0240 0.0294 0.0454 -0.0955 -0.0112 14 FE1 2pz 0.0318 0.1315 0.0532 0.0588 -0.0333 0.0775 -0.0371 -0.0988 0.2535 0.0220 15 FE1 2pz -0.0466 -0.2684 -0.6240 -0.1041 0.4087 -1.0609 -0.8166 0.4650 -2.2275 0.1368 16 FE1 2pz -0.0186 -0.0511 -0.6799 -0.0913 0.1208 -0.2180 -0.1233 0.2510 -0.5282 0.1905 17 FE1 3d0 0.0008 -0.0182 -0.0248 -0.0133 0.0520 -0.0745 -0.0684 0.0197 -0.1020 -0.0239 18 FE1 3d0 -0.0039 0.0686 0.1493 0.0517 -0.2013 0.3393 0.3174 -0.0961 0.5098 0.0440 19 FE1 3d0 0.0731 0.0611 -0.0276 -0.0500 0.4521 -0.4695 -0.4044 0.0605 -0.2902 -0.2101 20 FE1 3d1+ 0.0270 -0.0058 -0.0034 0.0057 0.2000 0.0422 0.0236 0.0025 0.0363 0.0561 21 FE1 3d1+ -0.0809 0.0250 0.0089 -0.0208 -0.8193 -0.2008 -0.0983 -0.1321 -0.2247 -0.2129 22 FE1 3d1+ -0.0437 -0.0474 0.0140 -0.0860 0.2596 -0.3726 0.1065 0.0288 0.0885 0.1723 23 FE1 3d2+ 0.0379 0.0087 0.0069 -0.0170 -0.1562 0.0030 -0.0187 0.0110 -0.0175 0.0314 24 FE1 3d2+ -0.0911 -0.0273 -0.0230 0.0528 0.6339 0.0089 0.0806 0.0185 0.1173 -0.1173 25 FE1 3d2+ 0.0775 -0.0206 0.0672 0.0367 -0.8282 0.8483 -0.2370 -0.1544 -0.2420 0.7142 26 FE1 4f0 -0.0008 -0.0453 -0.0959 -0.0332 -0.0212 0.0259 0.0247 0.0056 -0.0025 0.0420 27 FE1 4f1+ 0.0924 -0.0061 -0.0054 -0.0025 0.0840 0.0247 -0.0007 0.0608 0.0342 -0.0178 28 FE1 4f2+ 0.8746 0.1155 0.0081 -0.0397 -0.1394 -0.0626 0.0033 -0.0264 -0.0239 -0.0400 29 FE1 4f3+ -0.2224 -0.1150 -0.0514 -0.0178 -0.0345 0.0429 0.0142 -0.0206 0.0768 0.0146 30 FE2 1s 0.0134 -0.1249 0.3851 -0.0415 0.0299 -0.0709 -0.0862 0.0262 -0.1427 0.0922 31 FE2 1s 0.0589 -0.5561 1.7085 -0.1993 0.1461 -0.3696 -0.4408 0.1473 -0.7838 0.5078 32 FE2 1s -0.0550 0.5521 -1.6532 0.2458 -0.1774 0.4794 0.4880 -0.2442 1.1642 -0.7308 33 FE2 1s -0.0283 -0.3673 1.0480 -0.2938 0.1039 -0.5633 -0.1697 0.6742 -2.3015 1.4023 34 FE2 1s 0.0329 -0.1537 -2.5999 -0.2837 1.1540 -1.6042 -0.9588 0.9580 -2.3884 -0.2267 35 FE2 1s -0.0101 -0.0295 -0.0812 -0.0044 -0.0004 -0.0279 -0.1102 0.0089 -0.0272 -0.0127 36 FE2 2px 0.0097 0.0139 -0.0046 0.0064 -0.0083 -0.0086 0.0020 -0.0001 0.0009 -0.0008 37 FE2 2px 0.1293 0.1525 -0.0648 0.0357 -0.1015 -0.1786 0.0554 -0.0273 0.0431 0.0096 38 FE2 2px -0.1634 -0.1932 0.0868 0.0084 0.1715 0.3692 -0.1125 0.0174 -0.1090 -0.0116 39 FE2 2px -0.0031 0.1182 -0.1051 -0.4680 -0.2766 -1.7959 0.4254 0.8930 0.8362 -0.1213 40 FE2 2px -0.0309 -0.0098 0.0017 0.0046 -0.0068 -0.1797 0.0093 -0.0929 -0.0174 -0.0936 41 FE2 2pz 0.0025 -0.0036 -0.0412 0.0081 0.0010 -0.0037 -0.0042 0.0008 -0.0045 0.0031 42 FE2 2pz 0.0209 -0.0233 -0.5166 0.0622 0.0130 -0.0572 -0.0925 0.0027 -0.0715 0.0465 43 FE2 2pz -0.0252 0.0324 0.7391 -0.0461 -0.0361 0.1234 0.1688 -0.0273 0.2148 -0.1240 44 FE2 2pz -0.0355 -0.1235 -1.7209 -0.2795 0.2462 -0.7364 -0.1250 0.6628 -2.4164 0.9422 45 FE2 2pz 0.0055 -0.0893 -0.3631 -0.0347 0.3141 -0.4280 -0.4204 0.1741 -0.4927 -0.2537 46 FE2 3d0 0.0013 0.0235 0.0569 0.0154 -0.0073 0.0176 -0.0198 -0.0370 0.1163 -0.0306 47 FE2 3d0 -0.0102 -0.0843 -0.1986 -0.0711 0.0543 -0.1328 0.0970 0.1934 -0.5802 0.1382 48 FE2 3d0 -0.0034 0.0327 -0.2676 0.0310 -0.1129 0.1405 -0.4328 -0.3554 0.4336 0.1780 49 FE2 3d1+ 0.0249 0.0008 -0.0166 0.0398 0.0081 0.2343 -0.0945 -0.0572 -0.1255 -0.0754 50 FE2 3d1+ -0.0834 -0.0156 0.0383 -0.1483 0.0218 -0.8451 0.3253 0.3796 0.5065 0.2483 51 FE2 3d1+ -0.1009 -0.0852 0.0117 -0.1361 -0.2085 -0.0358 -0.1449 0.2856 0.0894 -0.6450 52 FE2 3d2+ 0.0291 0.0444 -0.0007 0.0015 0.0322 0.1214 -0.0514 0.0100 -0.0571 0.0203 53 FE2 3d2+ -0.0920 -0.1319 0.0074 -0.0175 -0.0775 -0.4502 0.1828 0.0405 0.2616 -0.1044 54 FE2 3d2+ -0.0310 0.1118 -0.0289 -0.1385 -0.1958 -0.1041 -0.1262 0.4677 -0.1486 0.5695 55 FE2 4f0 0.0247 -0.2967 -0.1307 -0.2970 0.0272 -0.0011 -0.0425 -0.0254 0.0061 -0.0352 56 FE2 4f1+ -0.1450 0.5778 0.1293 0.2160 -0.0074 -0.0550 0.0124 0.0912 0.0573 -0.0232 57 FE2 4f2+ 0.1059 -0.5317 -0.0689 0.7612 -0.0530 -0.1081 0.0249 0.1057 0.0530 0.0426 58 FE2 4f3+ -0.0196 0.3873 0.0536 0.4590 -0.0067 -0.0301 0.0104 0.0318 -0.0638 0.0426 59 H1 1s 0.0216 0.0060 0.0044 0.0010 -0.0406 -0.3172 -0.3417 -0.8841 0.0338 -0.0214 60 H1 1s -0.0697 0.0442 0.0475 0.1488 0.1481 -0.4021 -0.0957 -0.7292 -0.0543 0.3895 61 H23 1s -0.0219 0.0016 0.0190 0.0241 0.0972 -0.0855 -1.2893 0.5006 0.4954 0.4635 62 H23 1s 0.0516 0.0024 0.0615 -0.0170 -0.0785 0.0175 -0.8314 0.4688 0.0949 -1.1243 63 O1 1s 0.0696 0.0678 0.0143 0.1308 -0.3888 0.3720 -0.1957 0.0120 -0.4542 -0.6079 64 O1 1s 0.0075 0.0853 0.0351 0.2647 -0.5888 0.5615 -0.3563 0.0211 -0.8371 -1.2362 65 O1 2px 0.0254 0.0183 0.0200 0.0580 -0.0078 -0.1071 -0.1251 -0.3576 -0.0693 0.0164 66 O1 2px -0.0201 -0.0872 -0.0705 -0.2279 0.2836 0.3071 0.6311 1.4353 0.3949 0.1038 67 O1 2px -0.0165 -0.0269 -0.1126 -0.0225 0.3989 -0.1217 0.0617 0.3943 0.0615 -0.3347 68 O1 2pz 0.0272 -0.0070 -0.0473 0.0632 0.0955 0.2752 -0.0524 -0.1668 0.0882 -0.0258 69 O1 2pz -0.1382 -0.0060 0.0760 -0.2462 -0.4668 -1.1632 0.1383 0.5785 -0.3952 0.0789 70 O1 2pz 0.0011 0.0753 -0.3263 -0.1104 0.1795 -1.0973 -0.1467 0.3400 -0.3928 -0.2866 71 O1 3d0 0.0036 0.0406 -0.0636 0.0139 -0.0671 -0.0636 -0.1263 -0.3643 -0.0334 -0.0406 72 O1 3d1+ -0.0127 -0.0164 -0.0040 0.0375 0.3607 0.4152 -0.0263 -0.0913 0.0870 -0.0467 73 O1 3d2+ 0.1013 -0.0050 0.0444 -0.0263 -0.1565 0.3107 0.1214 0.4861 -0.0824 -0.1446 74 O23 1s -0.0238 -0.0159 0.0301 0.0748 0.6191 -0.4443 0.5685 0.0799 0.3601 -0.1159 75 O23 1s 0.0088 0.0537 0.0558 0.1194 0.9889 -0.7498 0.9490 0.1633 0.6428 -0.1380 76 O23 2px 0.0821 0.0392 -0.0250 -0.0405 0.0931 -0.0397 0.2738 -0.0327 0.0161 -0.1696 77 O23 2px -0.1990 -0.0666 0.0841 0.1216 -0.1225 -0.0232 -0.9715 0.1897 0.1032 0.3662 78 O23 2px -0.0465 -0.0287 0.1265 0.0548 -0.2662 0.2478 -0.1976 0.4159 -0.1658 -0.2948 79 O23 2py -0.0303 0.0032 -0.0409 -0.0019 -0.1292 0.1254 0.3105 -0.2492 -0.2103 0.3540 80 O23 2py 0.0681 0.0163 0.1234 0.0398 0.6468 -0.5812 -1.2496 0.9520 0.9270 -1.0811 81 O23 2py 0.0064 -0.0720 0.1559 0.0552 0.4983 -0.2981 0.0188 -0.0004 0.4089 -0.5898 82 O23 2pz -0.0373 -0.0545 -0.1043 -0.0532 -0.1778 -0.1049 -0.0177 0.0199 0.3883 -0.0183 83 O23 2pz 0.1415 0.0649 0.1606 0.1538 0.7761 0.4398 -0.1224 -0.0384 -1.5778 0.2259 84 O23 2pz 0.0810 -0.0501 -0.4827 -0.0063 0.7044 -0.0686 -0.6698 0.2496 -0.8560 0.2040 85 O23 3d2- -0.1609 -0.1391 0.1136 0.0931 0.0454 -0.0389 0.6770 -0.2825 -0.2030 -0.1701 86 O23 3d1- 0.0859 0.1086 -0.0663 0.1096 0.4846 0.2555 -0.1543 0.0029 -0.3868 0.1515 87 O23 3d0 0.0274 -0.0210 -0.1629 -0.0490 0.0538 -0.0194 -0.3874 0.2032 0.2405 0.2186 88 O23 3d1+ -0.1232 0.1144 -0.0251 -0.0336 0.0069 -0.0365 -0.0677 0.0341 -0.1718 0.0421 89 O23 3d2+ -0.1523 -0.0568 -0.0744 0.1022 -0.1453 0.0952 -0.4523 0.0831 -0.0483 -0.0204 90 N12 1s -0.0084 0.0003 0.0082 0.0005 -0.0240 0.0185 0.0097 -0.0007 -0.0004 0.0104 91 N12 2px 0.0350 -0.0092 -0.0015 -0.0006 0.0425 0.1845 0.0465 -0.0462 0.1292 0.2616 92 N12 2px -0.0210 -0.0404 -0.0184 -0.0214 0.0625 -0.1596 -0.0512 0.0947 -0.1073 -0.1635 93 N12 2py 0.0365 -0.0163 -0.0027 -0.0113 0.0392 0.0087 0.0962 -0.0203 0.1900 -0.0982 94 N12 2py 0.0790 -0.0859 0.0005 -0.0411 0.0572 0.0587 -0.1246 0.0597 -0.2295 0.1233 95 N12 2pz 0.0258 -0.0147 -0.0011 -0.0065 0.0543 -0.1547 -0.1129 -0.0133 -0.2407 -0.0194 96 N12 2pz 0.0327 -0.0495 0.0610 0.0228 0.0173 0.1110 0.0166 0.0392 -0.0218 -0.1100 97 N3 1s 0.0087 0.0032 0.0021 -0.0028 0.0068 0.0078 0.0211 -0.0099 0.0154 0.0119 98 N3 2px 0.0277 0.0079 -0.0006 0.0022 0.1392 -0.0988 -0.0263 0.0877 -0.0377 -0.2033 99 N3 2px 0.0263 0.0268 0.0281 0.0454 -0.0667 0.1528 -0.0174 0.0126 0.0983 -0.0758 100 N3 2pz -0.0502 -0.0300 0.0038 -0.0011 -0.0831 0.0031 -0.0591 0.0637 -0.0265 -0.0724 101 N3 2pz -0.0246 -0.0322 0.0419 -0.0151 -0.0691 -0.0514 0.1154 -0.0256 0.1094 -0.0250 102 N45 1s -0.0036 -0.0098 0.0215 -0.0070 -0.0131 0.0056 -0.0061 0.0087 -0.0130 0.0136 103 N45 2px 0.0128 0.0151 0.0096 -0.0204 0.0084 -0.1557 0.0663 0.1623 0.0017 0.2199 104 N45 2px -0.0087 -0.0610 0.3436 0.0126 0.0022 0.1423 -0.0867 -0.0394 0.1314 -0.1990 105 N45 2py 0.0218 0.0171 0.0302 0.0041 0.0177 -0.0032 0.0439 -0.0443 -0.1166 -0.0848 106 N45 2py 0.0434 -0.0067 0.5610 -0.0460 -0.1015 0.0289 -0.1096 0.0470 0.2578 0.2310 107 N45 2pz -0.0174 -0.0157 -0.0512 -0.0165 -0.0067 -0.0547 0.0544 0.1540 -0.1369 0.0395 108 N45 2pz -0.0081 0.0749 -0.5646 0.0545 0.0998 0.0359 -0.0889 -0.1577 0.1566 0.1539 109 N6 1s 0.0049 -0.0016 0.0097 0.0069 0.0142 -0.0045 0.0073 -0.0052 -0.0030 -0.0072 110 N6 2px 0.0255 0.0179 -0.0232 0.0256 0.0107 -0.0260 0.0012 -0.0400 0.1132 -0.1124 111 N6 2px 0.0181 0.0673 -0.3834 -0.0832 0.0082 -0.0857 0.0100 0.2221 -0.1118 -0.0151 112 N6 2pz 0.0182 0.0132 -0.0282 0.0204 0.0091 0.0049 0.0382 -0.0523 -0.1498 0.1359 113 N6 2pz 0.0071 0.0592 -0.2909 -0.0604 -0.1272 -0.0019 -0.0765 0.0160 0.0792 0.0230 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0421 0.0544 0.0348 0.1698 0.0026 -0.0384 -0.0149 0.0607 0.1428 -0.1052 2 FE1 1s -0.2336 0.3073 0.1977 0.9455 0.0197 -0.2311 -0.0873 0.3677 0.8811 -0.6613 3 FE1 1s 0.3405 -0.4793 -0.3145 -1.2798 -0.0469 0.4035 0.1193 -0.5743 -1.3575 1.1149 4 FE1 1s -0.9481 1.1569 0.7693 3.2696 0.2528 -1.2972 -0.5437 1.6695 4.7335 -2.0162 5 FE1 1s 0.7182 -0.1307 -0.2608 2.2789 -2.2750 -0.5156 1.2898 -1.1618 -0.6635 3.9783 6 FE1 1s 0.0739 -0.0614 -0.0322 0.5014 -0.1540 -0.1795 0.0465 0.0404 0.0298 -0.1349 7 FE1 2px 0.0005 0.0014 -0.0009 0.0003 0.0018 0.0002 -0.0032 -0.0005 0.0003 -0.0005 8 FE1 2px 0.0221 -0.0002 0.0170 -0.0071 -0.0255 0.0295 -0.0463 0.0270 -0.0300 0.0131 9 FE1 2px -0.0014 0.0238 -0.0115 0.0167 0.0425 -0.0586 0.0913 -0.0323 0.0596 -0.0289 10 FE1 2px -0.8072 -0.6457 -0.4105 -0.0676 0.2077 0.2281 0.1832 -0.2186 -0.2374 -0.0102 11 FE1 2px 0.1649 0.0331 0.1306 -0.0400 -0.1186 0.1029 0.1830 0.0914 -0.0677 0.0779 12 FE1 2pz 0.0001 -0.0008 -0.0004 -0.0031 0.0000 0.0013 0.0005 0.0001 0.0036 -0.0013 13 FE1 2pz -0.0062 -0.0076 -0.0031 -0.1177 0.0522 -0.0236 -0.0132 -0.0250 -0.0329 0.0986 14 FE1 2pz -0.0003 0.0437 0.0261 0.2615 -0.0931 -0.0030 0.0256 0.0737 0.1074 -0.2767 15 FE1 2pz -0.0183 -0.5444 -0.4358 -1.9814 0.2106 1.0765 -0.0071 -0.7192 -1.4147 2.2971 16 FE1 2pz -0.4891 0.2934 0.1798 -0.8069 0.5402 0.5224 -0.2933 0.2466 0.2923 -0.3957 17 FE1 3d0 0.0265 -0.0437 -0.0297 -0.0145 0.0030 0.0154 -0.0078 0.0038 0.0027 -0.0043 18 FE1 3d0 -0.0541 0.1458 0.1129 0.1482 -0.0082 -0.1008 0.0233 -0.0038 0.0051 -0.0451 19 FE1 3d0 0.3195 -0.1620 -0.0888 0.7868 -0.1710 -0.6589 0.0287 0.3632 0.3061 -1.5126 20 FE1 3d1+ -0.0493 -0.0654 -0.0405 -0.0185 -0.0719 -0.0052 0.0425 -0.0348 0.0229 0.0005 21 FE1 3d1+ 0.3310 0.3656 0.1921 0.0885 0.2713 0.0135 -0.3091 0.1751 -0.1040 -0.0096 22 FE1 3d1+ 0.3671 -0.0415 -0.2009 -0.1401 -1.0467 -0.2440 0.2797 0.4050 0.2273 0.2307 23 FE1 3d2+ 0.0035 -0.0263 -0.0575 0.0027 -0.0212 -0.0170 -0.0528 0.0048 -0.0007 -0.0062 24 FE1 3d2+ -0.1049 0.0212 0.1999 -0.0201 0.1057 0.0701 0.2806 -0.0469 0.0135 0.0128 25 FE1 3d2+ -0.1421 -0.4857 -0.7862 -0.0149 -0.6208 -0.1318 -0.4547 0.0471 -0.0179 0.2629 26 FE1 4f0 -0.0592 0.0535 0.0282 -0.0430 0.0125 0.0188 -0.0048 0.0190 0.0526 -0.0279 27 FE1 4f1+ -0.0657 -0.0407 0.0065 -0.0054 0.0200 0.0085 0.0125 -0.0155 -0.0074 0.0012 28 FE1 4f2+ 0.0711 0.0818 0.0308 -0.0001 -0.0168 -0.0011 -0.0067 0.0034 0.0027 -0.0084 29 FE1 4f3+ -0.0165 0.0323 0.0216 0.0050 0.0028 -0.0139 0.0040 0.0142 0.0152 -0.0608 30 FE2 1s -0.1054 0.0639 0.0238 -0.1640 0.0276 0.0818 -0.0117 0.0191 0.1187 0.0456 31 FE2 1s -0.5848 0.3599 0.1359 -0.9252 0.1568 0.4559 -0.0686 0.1164 0.7403 0.2892 32 FE2 1s 0.8615 -0.5492 -0.2048 1.3203 -0.2174 -0.5657 0.0929 -0.1799 -1.1145 -0.4728 33 FE2 1s -1.8661 1.2036 0.5616 -3.1080 0.9191 1.2096 -0.4796 0.7008 3.8052 1.4010 34 FE2 1s -0.1211 -0.2139 0.0166 -2.6045 1.6758 0.1839 -0.7081 0.3450 -2.5180 -4.1130 35 FE2 1s -0.0154 -0.0044 -0.0011 -0.4775 0.1938 0.1772 -0.0858 -0.0590 -0.0529 0.1728 36 FE2 2px 0.0016 0.0013 0.0026 -0.0003 -0.0032 -0.0003 -0.0032 -0.0018 -0.0003 -0.0023 37 FE2 2px 0.0008 -0.0208 -0.0020 -0.0033 -0.0161 -0.0143 -0.0332 0.0781 0.0159 0.0506 38 FE2 2px 0.0000 0.0480 -0.0127 0.0149 0.0513 0.0282 0.0688 -0.1436 -0.0351 -0.1036 39 FE2 2px -0.1107 -0.4730 0.4271 -0.1464 -0.4220 -0.1534 0.1841 0.4660 0.2462 0.3470 40 FE2 2px -0.0080 -0.0347 -0.1185 0.0411 0.2100 -0.0566 0.1621 0.3690 0.0334 0.1574 41 FE2 2pz -0.0028 0.0016 0.0010 -0.0025 0.0001 -0.0011 0.0001 -0.0007 -0.0020 -0.0002 42 FE2 2pz -0.0495 0.0205 0.0023 -0.1074 0.0124 0.0922 -0.0021 0.0043 0.0169 0.0292 43 FE2 2pz 0.1426 -0.0756 -0.0144 0.2690 -0.0307 -0.1647 0.0038 -0.0129 -0.0630 -0.0839 44 FE2 2pz -1.2413 0.6769 0.1506 -2.3375 0.4589 0.5423 -0.1263 0.0401 0.6756 1.4596 45 FE2 2pz 0.2035 -0.2415 -0.1203 -1.1229 0.5774 -0.0100 -0.2323 -0.0885 -0.7385 -0.4516 46 FE2 3d0 0.0601 -0.0384 -0.0096 0.0095 0.0175 0.0122 0.0012 0.0031 0.0133 -0.0205 47 FE2 3d0 -0.2452 0.1341 0.0237 -0.1105 -0.0466 -0.0293 -0.0118 -0.0422 -0.0587 0.2098 48 FE2 3d0 0.1816 -0.1033 -0.0350 -1.6221 0.3723 0.3837 0.1341 0.1050 0.0237 0.2404 49 FE2 3d1+ 0.0389 0.0419 0.0404 -0.0085 -0.0630 -0.0137 -0.0561 0.0483 -0.0017 0.0211 50 FE2 3d1+ -0.1986 -0.2348 -0.0763 0.0183 0.2031 0.0473 0.3103 -0.2001 0.0143 -0.0992 51 FE2 3d1+ -0.0029 -0.0398 0.0811 -0.3514 -1.3669 -0.2323 -0.4811 0.1936 0.3180 0.5688 52 FE2 3d2+ 0.0593 -0.0014 0.1009 0.0217 0.0238 -0.0009 -0.0535 -0.0121 -0.0059 -0.0062 53 FE2 3d2+ -0.2564 -0.0438 -0.3561 -0.1016 -0.1334 0.0008 0.2517 0.0170 0.0402 0.0347 54 FE2 3d2+ 0.6509 -0.1240 1.1099 0.2936 0.5679 0.0189 -0.4596 0.2233 -0.1682 -0.2495 55 FE2 4f0 0.0561 -0.0437 -0.0298 -0.0445 0.0188 0.0143 0.0011 -0.0160 -0.0457 0.0104 56 FE2 4f1+ -0.0443 -0.0417 0.0142 -0.0185 -0.0462 -0.0044 0.0131 0.0048 0.0065 0.0056 57 FE2 4f2+ -0.0171 -0.0546 0.0594 -0.0043 -0.0331 -0.0038 -0.0007 0.0057 0.0087 0.0117 58 FE2 4f3+ -0.0531 0.0326 0.0171 -0.0142 -0.0119 -0.0051 0.0047 0.0024 0.0040 0.0099 59 H1 1s -0.5138 -0.2066 0.5293 0.0177 -0.1826 -0.3208 -0.2471 -0.1245 -0.1918 0.1307 60 H1 1s 1.3157 0.6422 -1.0045 0.5202 -0.1762 1.3061 -0.4640 0.0809 -0.8269 0.1729 61 H23 1s -0.0867 0.7094 -0.3191 0.1531 0.0379 -0.5419 0.3209 -0.1531 -0.3318 0.2778 62 H23 1s -0.2729 -1.9728 0.2795 0.7159 -0.6443 2.3075 0.6387 -0.7937 -1.4168 -0.1486 63 O1 1s 0.5410 -0.1242 0.0505 -0.0589 0.3370 -0.3474 0.3190 0.0795 -0.0974 -0.0015 64 O1 1s 0.9308 -0.2836 0.1317 -0.0807 0.6794 -0.7087 0.8182 0.0670 -0.2435 0.0288 65 O1 2px 0.3106 0.1500 -0.1448 0.1509 -0.0562 0.2407 -0.2125 0.0080 -0.1676 0.0829 66 O1 2px -1.1546 -0.3357 0.3407 -0.5761 0.2151 -0.7482 0.8163 0.0517 0.9839 -0.4600 67 O1 2px -0.5478 0.2899 0.1466 -0.1285 0.2265 -0.1001 0.1323 0.1153 1.4744 -0.3524 68 O1 2pz -0.0844 -0.0552 -0.1317 -0.0743 0.1778 0.0254 0.0211 -0.0009 -0.0076 -0.1648 69 O1 2pz 0.2376 0.1849 0.3655 -0.0165 -0.5007 -0.0201 -0.0745 0.0134 0.0168 0.7072 70 O1 2pz -0.1411 -0.0989 0.2120 -0.2263 1.5326 -0.0154 0.0007 0.3391 -0.1220 -1.9440 71 O1 3d0 -0.0745 0.0893 0.1032 0.0089 -0.0664 -0.0563 -0.0963 -0.0736 -0.0960 -0.0223 72 O1 3d1+ 0.0678 -0.0060 0.0846 0.2279 -0.1022 -0.0703 -0.0065 0.0052 0.0184 -0.0834 73 O1 3d2+ 0.2451 0.0307 -0.1555 -0.0370 0.0522 0.0287 0.0342 -0.0218 -0.0693 -0.0013 74 O23 1s 0.5560 -0.7726 -0.4112 -0.3503 0.0625 -0.5550 -0.4189 -0.1001 -0.1442 0.4529 75 O23 1s 1.1051 -1.4235 -0.8214 -0.6067 0.0594 -1.1155 -1.0224 -0.2479 -0.4231 1.2091 76 O23 2px -0.1267 0.4136 -0.0820 -0.1898 -0.0788 -0.2090 -0.2670 -0.2677 0.1822 -0.1124 77 O23 2px 0.4797 -1.2352 0.0174 0.6271 0.1274 0.6975 0.8705 0.5433 -0.9846 0.5245 78 O23 2px 0.2924 0.1181 -0.2574 0.1344 -0.4545 -0.0471 -0.6015 -1.9074 -1.2453 -0.4921 79 O23 2py 0.1465 0.3287 0.0897 -0.1496 0.1736 -0.3955 -0.0974 0.3748 0.1930 -0.0552 80 O23 2py -0.3174 -1.3545 -0.5115 0.5692 -0.6221 1.2907 0.5346 -1.4767 -1.2980 0.5659 81 O23 2py 0.1460 -0.5562 -0.1801 0.0004 -0.2904 0.1800 1.0528 -0.2606 -2.4156 0.4085 82 O23 2pz 0.2365 0.0175 0.1966 -0.2192 -0.0103 0.0487 -0.0458 0.0595 -0.0046 -0.3776 83 O23 2pz -0.7947 -0.0719 -0.5895 0.1694 0.0684 0.0456 0.1502 -0.3225 -0.0583 1.5161 84 O23 2pz 0.3314 -0.0697 0.0228 -1.2420 -0.3977 0.0811 -0.5747 0.3514 -0.3950 -3.7268 85 O23 3d2- 0.2137 -0.2158 0.0009 -0.0700 0.0262 0.0429 -0.0002 -0.0218 -0.1388 -0.0415 86 O23 3d1- -0.0438 0.0230 0.1169 -0.4128 0.0598 0.1767 -0.0134 -0.0708 -0.0734 0.1019 87 O23 3d0 -0.1148 0.0903 -0.0390 0.0328 -0.0507 -0.0875 0.1670 -0.0141 -0.2064 -0.0144 88 O23 3d1+ -0.0450 -0.0021 -0.0428 -0.2715 -0.0942 0.0694 -0.0108 -0.0230 -0.0062 0.1111 89 O23 3d2+ 0.0063 0.3493 -0.0148 0.0752 0.0476 -0.0303 0.0497 -0.0083 0.0687 -0.0557 90 N12 1s 0.0119 0.0019 -0.0013 0.0184 -0.0167 -0.0022 0.0089 -0.0064 -0.0364 0.0108 91 N12 2px -0.2464 -0.1581 -0.2404 -0.0179 -0.0166 0.0365 -0.4444 -0.0504 -0.0572 0.0506 92 N12 2px -0.1420 0.0923 0.0097 0.1614 0.3284 0.0085 -0.5131 -0.0941 0.0506 -0.2997 93 N12 2py -0.0474 0.3234 0.2911 -0.0560 0.1040 0.2217 0.2514 0.0757 -0.1587 0.3846 94 N12 2py -0.1411 -0.0903 -0.1817 0.2107 -0.0944 -0.0541 -0.0147 0.3634 0.1715 0.0626 95 N12 2pz 0.2375 -0.1801 -0.1043 -0.0235 -0.1966 -0.2202 0.1449 -0.0915 0.1777 -0.3509 96 N12 2pz 0.0445 -0.1451 0.0054 -0.0893 0.2839 -0.0806 -0.1466 -0.1911 0.0962 -0.4667 97 N3 1s -0.0112 -0.0023 0.0000 -0.0003 -0.0251 0.0093 0.0174 -0.0170 -0.0181 0.0091 98 N3 2px -0.0697 -0.0187 -0.0240 0.0694 0.3290 -0.0344 -0.2641 0.2329 -0.1840 -0.0483 99 N3 2px -0.0877 -0.0746 -0.1700 -0.0677 0.2221 0.0074 -0.2931 0.1325 -0.2663 0.1375 100 N3 2pz -0.0741 -0.0197 -0.0320 0.0241 0.1845 -0.0038 -0.1863 0.0663 -0.1137 0.0179 101 N3 2pz 0.0573 0.0124 -0.0060 -0.0833 -0.0591 -0.0177 0.0503 0.2590 0.0235 -0.0447 102 N45 1s 0.0107 -0.0038 0.0084 -0.0281 0.0025 0.0170 0.0025 0.0065 -0.0605 -0.0459 103 N45 2px 0.0389 -0.0258 0.3094 0.1183 -0.0889 0.0128 -0.3694 -0.1566 -0.1105 -0.1734 104 N45 2px -0.0407 0.0483 0.0344 -0.2928 -0.3911 0.0502 -0.3810 -0.1567 0.2075 0.0707 105 N45 2py -0.2595 0.1661 -0.2106 0.0458 -0.1783 0.0141 0.2305 0.3748 -0.2218 -0.3260 106 N45 2py 0.1930 -0.0368 0.3604 -0.2981 0.1821 0.2202 0.0241 0.5028 0.0282 -0.2732 107 N45 2pz -0.1982 0.1306 0.0743 -0.0015 -0.3501 0.0473 -0.1135 0.3566 -0.2456 -0.3583 108 N45 2pz -0.0224 0.0776 0.0394 -0.2394 0.2795 0.1832 0.1622 0.3930 -0.3880 -0.8927 109 N6 1s -0.0097 0.0023 -0.0064 -0.0162 -0.0018 0.0069 0.0035 -0.0014 -0.0209 -0.0043 110 N6 2px 0.0266 -0.0298 -0.0950 -0.1440 -0.0893 -0.0013 -0.0273 0.1701 0.0529 0.1585 111 N6 2px 0.1035 -0.0296 0.2579 0.1612 -0.1686 -0.1050 -0.2178 0.1654 -0.1438 0.0889 112 N6 2pz -0.0735 0.0544 -0.0045 0.1421 0.2362 0.0322 0.1589 -0.2518 -0.0312 -0.1827 113 N6 2pz -0.0085 -0.0271 0.0462 -0.1324 -0.1146 0.0134 -0.0663 -0.1525 -0.0253 -0.2878 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.0081 -0.0335 -0.0234 0.0377 0.0061 -0.0104 -0.0460 -0.0257 0.0078 -0.0052 2 FE1 1s 0.0504 -0.2121 -0.1481 0.2410 0.0430 -0.0721 -0.3379 -0.2306 0.0429 0.0599 3 FE1 1s -0.1033 0.4124 0.2918 -0.4375 -0.0548 0.1229 0.5471 0.3524 -0.1448 -0.0875 4 FE1 1s -0.1374 0.1731 0.2172 0.1053 -0.1814 0.3298 -0.4385 -1.5299 1.2242 -0.4198 5 FE1 1s -0.4678 -1.0126 -0.9647 1.5385 -2.3754 -1.6440 5.8058 15.9045 1.3266 -0.3680 6 FE1 1s -0.0068 -0.0390 0.0308 0.0045 -0.1389 -0.0904 0.1086 0.7318 0.8280 0.4876 7 FE1 2px 0.0063 -0.0014 -0.0057 -0.0080 0.0067 0.0000 0.0021 0.0035 -0.0022 0.0001 8 FE1 2px -0.1165 0.0098 0.1489 0.1524 -0.0459 -0.0100 -0.0158 -0.0107 0.0100 -0.0001 9 FE1 2px 0.2288 -0.0213 -0.3544 -0.3498 0.0960 0.0206 0.0481 0.0226 -0.0280 0.0006 10 FE1 2px -1.0030 0.5721 1.5740 1.9287 -0.4770 -0.4866 -0.2500 -0.1798 0.2408 0.1256 11 FE1 2px -0.5156 0.0721 0.4611 0.4577 -0.0647 -0.5797 0.1073 -0.1758 0.1248 -0.0192 12 FE1 2pz 0.0004 -0.0018 -0.0012 0.0010 -0.0048 -0.0007 0.0061 0.0214 0.0317 -0.0582 13 FE1 2pz -0.0206 0.0836 0.0614 -0.0635 0.0343 0.0123 -0.0126 -0.0851 -0.0933 0.0368 14 FE1 2pz 0.0557 -0.2248 -0.1671 0.1804 -0.0745 -0.0428 -0.0070 0.2183 0.2680 -0.1305 15 FE1 2pz -0.3228 0.9338 0.5777 -0.6330 0.5707 -0.0211 0.0524 -1.1669 -3.2680 0.6426 16 FE1 2pz 0.0235 0.4030 0.2907 -0.4473 0.5166 0.5213 -0.7583 -3.8602 -1.3606 -1.3426 17 FE1 3d0 -0.0015 -0.0044 -0.0037 0.0061 0.0039 -0.0256 -0.0689 -0.0013 0.0292 -0.0020 18 FE1 3d0 0.0022 0.0381 0.0599 -0.0426 -0.0480 0.1566 0.4195 0.0342 -0.0980 0.0355 19 FE1 3d0 0.3305 -0.5423 -0.5528 0.1232 0.1535 -0.8685 -3.4575 -0.6572 3.2996 -0.6015 20 FE1 3d1+ 0.0274 0.0045 -0.0048 -0.0081 -0.0344 0.0198 -0.0108 -0.0066 -0.0061 -0.0005 21 FE1 3d1+ -0.1590 -0.0343 0.0053 -0.0069 0.2234 -0.0699 0.0239 0.0420 0.0308 0.0166 22 FE1 3d1+ 0.5106 -0.6331 -1.5841 -1.4556 -1.8942 0.3817 0.1789 -0.3932 -0.2871 0.1733 23 FE1 3d2+ -0.0197 0.0001 -0.0320 -0.0087 -0.0661 0.0311 -0.0170 -0.0046 -0.0076 0.0024 24 FE1 3d2+ 0.1131 0.0092 0.1699 0.0631 0.3729 -0.1935 0.1234 0.0248 0.0442 -0.0301 25 FE1 3d2+ -0.1219 -0.0425 0.0361 0.3128 -2.5051 1.0480 -0.9073 -0.2720 -0.2291 0.2605 26 FE1 4f0 0.0070 -0.0356 -0.0298 0.0373 0.0028 0.0066 0.0158 -0.0107 -0.0201 -0.0150 27 FE1 4f1+ -0.0180 0.0059 0.0396 0.0369 0.0079 -0.0007 -0.0121 0.0033 0.0036 0.0057 28 FE1 4f2+ -0.0096 0.0043 -0.0630 -0.0459 0.0026 -0.0031 0.0159 -0.0018 -0.0046 -0.0001 29 FE1 4f3+ 0.0159 -0.0497 -0.0384 0.0417 -0.0004 -0.0100 -0.0196 0.0177 0.0183 -0.0025 30 FE2 1s -0.0062 -0.0285 -0.0396 0.0434 -0.0021 -0.0183 -0.0029 0.0411 -0.0180 -0.0084 31 FE2 1s -0.0395 -0.1809 -0.2540 0.2793 -0.0216 -0.1270 -0.0089 0.3830 -0.1505 0.0555 32 FE2 1s 0.0590 0.3355 0.4572 -0.5105 0.0036 0.2199 0.0601 -0.6024 0.3168 -0.0745 33 FE2 1s -0.4856 0.3916 0.0563 0.1774 -0.3827 0.1817 1.5909 1.1403 -1.3872 -0.1891 34 FE2 1s 0.8927 -0.0107 0.1157 -0.8231 2.7072 1.3249 -6.4554 -15.9065 -1.1215 -1.1855 35 FE2 1s -0.0046 0.0620 -0.0074 -0.0146 0.1567 0.0946 -0.1270 -0.6572 -0.8723 0.2807 36 FE2 2px -0.0066 0.0071 -0.0021 0.0071 -0.0050 -0.0097 0.0009 -0.0033 0.0019 -0.0010 37 FE2 2px 0.0913 -0.1643 0.0373 -0.1134 0.0475 0.0600 -0.0030 0.0081 -0.0047 -0.0008 38 FE2 2px -0.1677 0.3677 -0.0885 0.2512 -0.1114 -0.1305 0.0069 -0.0231 0.0152 0.0026 39 FE2 2px 0.7313 -1.6044 -0.0878 -1.4789 0.6306 0.4115 0.1960 0.1315 -0.1308 -0.0236 40 FE2 2px 0.6384 -0.4579 0.0951 -0.3932 0.4956 -0.1142 0.2078 0.0506 0.0168 -0.0488 41 FE2 2pz 0.0003 -0.0003 0.0018 -0.0019 -0.0036 0.0004 0.0084 0.0292 0.0354 0.0676 42 FE2 2pz 0.0071 -0.0571 -0.0707 0.0719 0.0408 -0.0140 -0.0644 -0.0823 -0.0876 -0.0388 43 FE2 2pz -0.0164 0.1625 0.1975 -0.2067 -0.1025 0.0524 0.1789 0.1954 0.2596 0.1528 44 FE2 2pz -0.1676 -0.4201 -0.7240 0.8966 0.6039 -0.1480 -0.2764 -1.4498 -2.9891 -0.9332 45 FE2 2pz 0.1599 -0.0990 -0.1864 0.0773 0.7726 0.1576 -1.6677 -3.4051 -1.6319 1.0434 46 FE2 3d0 0.0003 -0.0053 -0.0077 0.0078 -0.0060 -0.0190 -0.0115 0.0376 -0.0409 -0.0052 47 FE2 3d0 -0.0268 0.0793 0.0483 -0.0474 0.0541 0.1288 0.0829 -0.2561 0.1838 0.0384 48 FE2 3d0 -0.0049 -0.7040 -0.5485 0.7130 -0.1265 -1.3215 -0.2761 2.3055 -4.0285 -0.5222 49 FE2 3d1+ 0.0519 -0.0366 0.0094 -0.0281 -0.0150 -0.0089 0.0083 -0.0108 0.0001 0.0035 50 FE2 3d1+ -0.2737 0.1485 -0.0741 0.0820 0.1037 0.0499 -0.0242 0.0490 0.0013 -0.0206 51 FE2 3d1+ 0.6231 -1.9173 0.2205 -1.2321 -0.8812 -0.7176 0.4410 -0.4821 0.0035 0.0845 52 FE2 3d2+ 0.0275 0.0104 -0.0161 -0.0098 0.0206 0.0646 -0.0252 0.0252 -0.0094 -0.0041 53 FE2 3d2+ -0.1277 -0.0904 0.0733 0.0242 -0.1226 -0.3808 0.1537 -0.1461 0.0540 0.0200 54 FE2 3d2+ -0.1236 0.2419 -0.2398 -0.2689 1.2882 2.2336 -0.8656 0.8778 -0.2962 -0.1613 55 FE2 4f0 -0.0027 0.0343 0.0297 -0.0327 -0.0044 -0.0034 0.0046 0.0052 -0.0265 0.0121 56 FE2 4f1+ -0.0054 -0.0331 0.0079 -0.0194 -0.0017 0.0070 -0.0002 0.0005 -0.0014 0.0022 57 FE2 4f2+ -0.0219 -0.0547 0.0177 -0.0179 0.0139 0.0060 -0.0034 0.0011 0.0005 -0.0034 58 FE2 4f3+ 0.0023 -0.0418 -0.0422 0.0460 0.0139 -0.0144 -0.0299 -0.0032 -0.0164 -0.0060 59 H1 1s -0.1343 0.0542 0.1399 -0.0511 -0.0997 0.4203 0.0529 -0.0384 -0.0026 0.0253 60 H1 1s 0.3551 -0.2345 0.2868 -0.0289 0.2940 -0.1712 0.1496 -0.0435 0.0806 0.3479 61 H23 1s 0.0620 0.2665 0.1237 -0.1668 0.0987 -0.0087 0.6270 -0.2352 0.1371 -0.0668 62 H23 1s -0.0908 0.0424 -0.3480 -0.1114 -0.0144 0.2564 -0.1738 0.0722 -0.1057 1.1237 63 O1 1s -0.0195 0.9642 -0.3384 -0.7296 -0.1707 -0.4007 0.2185 -0.0173 -0.0203 -0.1134 64 O1 1s -0.0904 2.2844 -0.8909 -1.6654 -0.4152 -0.7778 0.7053 -0.1329 -0.0386 -0.2343 65 O1 2px 0.0080 0.0809 0.1143 -0.1110 -0.0216 0.1293 0.0630 -0.0211 -0.0029 0.0379 66 O1 2px -0.0107 -0.5728 -0.4696 0.6905 0.1304 -0.6521 -0.4143 0.1288 0.0037 -0.2515 67 O1 2px -0.2633 0.4781 -0.3835 -0.1768 -0.2922 -0.3037 -0.0127 0.0166 -0.1229 -0.6909 68 O1 2pz 0.2707 0.0773 0.1132 0.0655 -0.0164 0.0489 -0.0202 -0.0382 0.0599 0.0115 69 O1 2pz -0.7967 -0.3697 -0.5034 -0.4412 0.1358 -0.1380 0.0990 0.1851 -0.2840 -0.0542 70 O1 2pz 2.3290 0.2317 0.2887 -0.8686 2.3736 1.4451 -1.7749 -2.6796 2.3510 -0.1937 71 O1 3d0 0.0280 -0.0726 -0.0542 0.0524 0.0430 -0.0562 0.0012 0.0093 0.0062 0.0019 72 O1 3d1+ -0.0742 0.0364 0.0512 0.0822 -0.0461 -0.0315 -0.0106 0.0255 0.0581 0.0025 73 O1 3d2+ 0.0321 -0.0259 0.0231 -0.0137 0.0470 -0.0967 0.0098 0.0101 0.0076 0.0271 74 O23 1s -0.2878 0.4790 1.6863 -0.8644 -0.1839 0.2019 -0.3675 0.1980 -0.0772 -0.2666 75 O23 1s -0.6171 1.0385 3.9661 -1.9135 -0.3362 0.6899 -0.4750 0.2720 -0.0866 -0.6235 76 O23 2px -0.0112 -0.1444 0.0069 0.1310 0.0177 0.0222 -0.1493 0.0657 -0.0144 -0.0530 77 O23 2px -0.0255 0.8039 0.1386 -0.6876 -0.1561 0.1899 0.6766 -0.2804 0.0514 0.3248 78 O23 2px -0.2135 0.8400 -1.4395 -0.0861 -1.0186 2.7227 -1.1620 0.5333 -0.4700 0.8688 79 O23 2py 0.0493 -0.1631 -0.1896 0.1715 -0.0099 -0.0609 -0.1675 0.0390 -0.0215 -0.0297 80 O23 2py -0.2345 0.8638 1.2443 -0.9597 0.1240 0.2548 1.0350 -0.2924 0.1447 0.3053 81 O23 2py 0.2223 -0.5362 -0.0143 0.1971 0.8731 -1.4723 1.1612 -0.4889 0.3759 1.6773 82 O23 2pz -0.1831 -0.0894 -0.0200 -0.1731 -0.0248 0.0211 0.0379 -0.1178 0.1001 0.0253 83 O23 2pz 0.4743 0.4831 0.1683 0.7808 0.0569 -0.1301 -0.1769 0.4797 -0.4581 -0.1043 84 O23 2pz -1.3312 -0.0507 0.3638 -0.6791 -1.3292 0.0008 -3.2058 -7.6106 4.9509 0.3274 85 O23 3d2- -0.0108 0.1187 -0.1645 -0.0377 -0.0759 0.1007 -0.0867 0.0427 -0.0371 0.0608 86 O23 3d1- -0.0921 0.1086 0.0494 0.1091 0.0939 0.0255 0.0008 -0.0438 -0.0832 -0.0117 87 O23 3d0 0.0317 -0.1291 -0.1215 0.1280 0.0029 0.0322 -0.0545 0.0266 -0.0084 0.0193 88 O23 3d1+ -0.0142 -0.0703 -0.0231 -0.0501 -0.1735 -0.0638 0.0160 -0.1034 -0.0547 0.0147 89 O23 3d2+ 0.0178 0.1781 -0.2472 -0.0538 -0.0608 0.0825 0.0136 -0.0024 -0.0193 -0.0273 90 N12 1s 0.0294 -0.0488 -0.0582 -0.0120 -0.0184 -0.0241 0.0663 0.1846 0.1212 -0.6623 91 N12 2px -0.1843 0.0712 -0.4107 -0.4649 0.4017 -0.2807 0.0553 0.0403 0.0382 0.0030 92 N12 2px -0.4639 0.1356 -0.0043 -0.0242 1.0950 -0.6165 -0.3222 -0.2159 0.3426 -0.1116 93 N12 2py 0.0930 0.0613 0.1049 -0.0652 -0.3115 -0.0390 -0.2768 0.0261 0.0422 -0.1036 94 N12 2py 0.1869 -0.0772 0.0094 0.0297 -0.8613 0.1485 -1.2494 -0.6710 0.2736 0.1912 95 N12 2pz 0.0383 -0.1031 0.0750 0.2950 0.0646 0.1897 0.4895 0.0931 -0.1794 -0.1838 96 N12 2pz -0.0401 0.1268 0.5328 0.4117 0.4852 0.4775 0.7218 -0.4691 -0.4664 0.7261 97 N3 1s -0.0192 0.0070 0.0305 0.0531 0.0076 0.0044 -0.0019 0.0849 0.0549 -0.2808 98 N3 2px -0.0932 -0.1591 -0.1247 0.1023 -0.2694 0.0386 0.2281 0.0525 0.0445 -0.1687 99 N3 2px -0.1192 -0.0808 0.0372 0.1355 -0.4709 0.1739 0.3994 0.2140 -0.1896 0.3103 100 N3 2pz -0.0666 -0.0455 0.0212 0.0970 -0.0968 0.0531 0.0600 0.1168 0.0084 -0.1921 101 N3 2pz 0.0392 -0.1396 -0.3096 -0.3089 -0.4203 0.1091 0.5214 -0.5240 -0.3308 0.5751 102 N45 1s -0.0143 0.0113 -0.0229 0.0503 0.0342 -0.0367 -0.0631 -0.2094 -0.0968 -0.5155 103 N45 2px 0.4776 0.4120 0.0322 0.1806 -0.2642 -0.4341 0.1027 -0.0807 -0.0499 0.0112 104 N45 2px 0.7105 -0.2599 0.0970 -0.0386 -0.5646 -0.9234 0.3592 0.3237 -0.2817 0.0377 105 N45 2py -0.1869 0.0833 0.1580 -0.1843 0.1441 0.1278 -0.0810 0.1725 -0.0525 -0.0722 106 N45 2py -0.3183 0.0483 -0.0704 -0.0032 0.3737 0.4641 -0.2136 1.2515 -0.7571 0.0666 107 N45 2pz 0.1266 0.2641 0.1938 -0.1005 -0.0220 -0.0819 -0.0083 0.3950 -0.2418 0.1397 108 N45 2pz 0.1114 0.3708 0.0291 0.1649 0.2602 -0.2807 -0.4633 -0.0645 -0.6911 -0.6668 109 N6 1s 0.0287 -0.0468 -0.0070 -0.0215 0.0174 0.0360 -0.0389 -0.1032 -0.0468 -0.2505 110 N6 2px 0.0206 0.2070 -0.1309 0.2439 0.1208 0.0226 0.0305 -0.0151 0.0702 0.0090 111 N6 2px 0.0812 0.0687 -0.0068 -0.0767 0.3302 0.5003 -0.1570 -0.4383 0.3045 -0.0360 112 N6 2pz -0.0798 -0.1929 0.1241 -0.2378 -0.1690 -0.1342 0.0207 0.1023 -0.1404 0.0956 113 N6 2pz 0.0526 -0.5749 0.1227 -0.3544 -0.3333 -0.2987 -0.1721 -0.1371 -0.3575 -0.3317 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0007 0.0011 0.0073 -0.0038 -0.0121 -0.0004 0.0056 0.0012 0.0046 -0.0139 2 FE1 1s 0.0430 -0.0183 -0.1313 0.0792 0.0081 0.0073 -0.0292 -0.0117 -0.0361 0.0517 3 FE1 1s -0.0823 0.0332 0.2493 -0.1529 -0.0059 -0.0057 0.0742 0.0307 0.0829 -0.1288 4 FE1 1s 0.2681 0.0049 -0.4725 0.2901 -0.7119 -0.0640 -0.6199 -0.1089 -0.9454 0.5296 5 FE1 1s -1.2499 0.1730 5.4920 -2.7791 0.6994 -2.5076 -0.6935 -1.3395 4.6786 -1.5056 6 FE1 1s 0.0183 -0.1125 0.0348 0.0770 0.4681 -0.1838 -0.0298 -0.1818 0.3131 0.0870 7 FE1 2px -0.0207 0.0083 0.0048 0.0337 -0.0102 -0.0443 0.0299 -0.0347 -0.0037 -0.0928 8 FE1 2px -0.0031 -0.0044 -0.0034 -0.0111 -0.0018 -0.0035 0.0043 -0.0038 0.0004 -0.0220 9 FE1 2px -0.0074 0.0156 0.0160 0.0713 -0.0061 -0.0437 0.0339 -0.0372 -0.0108 -0.0638 10 FE1 2px -0.2653 -0.2426 -0.1916 -0.6304 -0.0887 -0.1275 -0.0873 0.2091 0.0866 0.3517 11 FE1 2px 0.5503 0.1195 0.0944 0.1148 0.1115 0.2778 -0.1252 0.2293 -0.1142 0.0945 12 FE1 2pz -0.0037 0.0027 0.0304 -0.0161 -0.0651 -0.0064 -0.0023 -0.0107 0.0478 -0.0023 13 FE1 2pz 0.0003 0.0061 0.0053 -0.0030 -0.0009 0.0091 0.0113 0.0008 0.0119 -0.0036 14 FE1 2pz -0.0059 -0.0159 0.0148 -0.0087 -0.0740 -0.0390 -0.0424 -0.0174 0.0278 0.0079 15 FE1 2pz 0.1070 0.2658 -0.1408 0.1608 0.7172 0.3381 0.4631 0.0468 0.1951 0.1316 16 FE1 2pz 0.0009 0.2429 -0.5439 0.0732 -1.0639 0.8721 0.6157 0.6387 -0.7578 -0.2202 17 FE1 3d0 -0.0009 0.0016 0.0077 -0.0074 -0.0033 0.0026 -0.0025 0.0027 -0.0067 -0.0011 18 FE1 3d0 -0.0010 -0.0049 -0.0310 0.0379 0.0079 -0.0466 -0.0111 -0.0302 0.0640 0.0221 19 FE1 3d0 0.2752 -0.3462 -0.4822 0.0020 0.0496 1.3510 0.7772 0.7085 -1.7305 -0.4888 20 FE1 3d1+ 0.0230 0.0010 0.0023 0.0053 0.0018 0.0009 0.0032 0.0037 -0.0011 0.0063 21 FE1 3d1+ -0.1588 -0.0139 -0.0086 -0.0214 -0.0197 -0.0166 -0.0439 -0.0572 0.0182 -0.0767 22 FE1 3d1+ 0.4305 -0.3271 0.1753 0.3836 0.0649 -0.3926 0.0401 0.9560 0.0060 -0.4266 23 FE1 3d2+ -0.0177 0.0046 -0.0047 0.0056 -0.0001 -0.0085 0.0017 -0.0006 0.0008 -0.0066 24 FE1 3d2+ 0.1218 -0.0023 0.0245 -0.0228 0.0045 0.0587 0.0269 -0.0244 -0.0183 0.0706 25 FE1 3d2+ -0.3978 -0.2354 -0.1389 -0.2380 0.1420 -0.0324 -0.6381 1.3612 0.1967 -0.1411 26 FE1 4f0 -0.0014 0.0015 0.0041 -0.0016 -0.0106 -0.0060 -0.0048 -0.0016 0.0041 -0.0013 27 FE1 4f1+ -0.0139 -0.0151 -0.0017 -0.0168 -0.0013 -0.0018 -0.0053 0.0092 0.0014 -0.0077 28 FE1 4f2+ 0.0051 -0.0083 0.0050 0.0056 0.0002 -0.0008 0.0079 0.0044 -0.0026 0.0030 29 FE1 4f3+ 0.0003 -0.0033 0.0004 -0.0013 0.0027 0.0021 0.0027 0.0030 -0.0037 -0.0041 30 FE2 1s -0.0012 0.0020 0.0008 -0.0020 -0.0215 0.0056 0.0074 0.0069 0.0003 -0.0018 31 FE2 1s -0.0029 0.0066 0.0789 -0.0393 0.0528 -0.0481 -0.0487 -0.0248 -0.0008 0.0009 32 FE2 1s 0.0066 -0.0154 -0.1560 0.0779 -0.0957 0.1059 0.1145 0.0559 0.0129 -0.0077 33 FE2 1s -0.1157 0.1634 0.6968 -0.2857 -0.4849 -0.9266 -0.9644 -0.4654 0.5992 0.1948 34 FE2 1s 0.9746 0.0169 -4.7164 2.1196 -2.5615 2.8521 0.9693 1.6926 -4.2572 0.7388 35 FE2 1s 0.0660 0.0671 -0.3085 0.1298 0.1712 0.1493 0.0177 0.1116 -0.4412 0.1085 36 FE2 2px -0.0252 0.0185 -0.0070 0.0149 -0.0045 -0.0282 0.0298 0.0152 0.0094 0.0323 37 FE2 2px 0.0037 -0.0094 0.0078 0.0089 -0.0024 -0.0006 0.0064 0.0027 0.0035 0.0114 38 FE2 2px -0.0376 0.0379 -0.0294 -0.0120 0.0001 -0.0357 0.0233 0.0137 0.0017 0.0134 39 FE2 2px 0.1874 -0.3075 0.2749 0.2396 -0.0467 0.0491 0.1779 -0.1189 -0.0803 0.0059 40 FE2 2px 0.0730 0.2104 -0.1741 -0.1937 0.0022 -0.0699 -0.0061 -0.2651 0.1387 -0.1065 41 FE2 2pz 0.0032 -0.0073 -0.0179 0.0186 0.0818 -0.0115 0.0031 -0.0234 0.0556 0.0214 42 FE2 2pz 0.0004 0.0041 0.0046 -0.0021 0.0125 -0.0099 -0.0085 -0.0062 0.0072 0.0100 43 FE2 2pz 0.0018 -0.0184 -0.0324 0.0272 0.0650 0.0152 0.0329 -0.0115 0.0617 -0.0015 44 FE2 2pz -0.0528 0.2658 0.2734 -0.1647 -0.7135 -0.3025 -0.3662 -0.0154 0.0221 0.0765 45 FE2 2pz 0.3557 0.0540 -1.3460 0.7069 0.2492 0.2943 -0.3246 0.1779 -1.5166 0.6035 46 FE2 3d0 0.0013 0.0007 -0.0049 0.0017 -0.0085 0.0000 0.0001 -0.0009 0.0067 0.0005 47 FE2 3d0 -0.0045 -0.0001 0.0142 -0.0044 0.0377 0.0020 -0.0025 0.0069 -0.0818 0.0088 48 FE2 3d0 -0.1824 0.2584 0.6858 -0.3207 0.0543 -0.2501 0.1871 -0.2430 2.4970 -0.3584 49 FE2 3d1+ -0.0118 -0.0065 0.0093 0.0182 0.0012 0.0044 -0.0054 0.0076 0.0036 -0.0010 50 FE2 3d1+ 0.0882 0.0258 -0.0463 -0.1023 -0.0063 -0.0063 0.0301 -0.0724 -0.0221 0.0141 51 FE2 3d1+ 0.0414 0.2122 0.1542 0.7625 0.0839 -0.3960 0.0333 0.9131 -0.0291 -0.4277 52 FE2 3d2+ -0.0113 0.0028 0.0078 0.0118 -0.0016 0.0047 -0.0014 0.0007 0.0032 0.0046 53 FE2 3d2+ 0.0768 -0.0024 -0.0477 -0.0596 0.0089 -0.0434 0.0208 0.0143 -0.0208 -0.0334 54 FE2 3d2+ -0.1897 -0.3450 0.3464 -0.0398 -0.0722 0.9059 -0.4743 -1.0433 0.1333 0.2980 55 FE2 4f0 -0.0006 0.0003 0.0000 -0.0009 0.0053 -0.0007 0.0007 -0.0013 0.0024 0.0004 56 FE2 4f1+ -0.0009 -0.0163 0.0079 0.0012 0.0001 0.0088 -0.0006 -0.0074 0.0003 0.0037 57 FE2 4f2+ 0.0062 0.0108 0.0018 0.0094 0.0021 0.0008 -0.0043 0.0073 0.0008 -0.0011 58 FE2 4f3+ 0.0005 0.0009 -0.0017 0.0005 0.0023 0.0030 0.0042 0.0009 0.0072 -0.0013 59 H1 1s -0.3697 -0.1592 0.0956 0.0209 -0.2279 -0.2323 0.1623 -0.0551 -0.0592 0.1191 60 H1 1s 1.4737 0.7015 -0.4526 0.0013 1.1940 1.2190 -0.9976 0.2747 0.3338 -0.7104 61 H23 1s 0.3383 0.2004 0.0432 -0.1050 -0.2446 0.0259 -0.4937 -0.0109 0.0486 -0.1184 62 H23 1s -1.3993 -0.8413 -0.3390 0.5526 1.3031 -0.3304 2.6787 -0.0049 -0.4104 0.8004 63 O1 1s 0.0214 -0.0044 0.0150 0.0088 -0.0182 -0.0577 0.3022 -0.0050 0.0442 -0.1048 64 O1 1s -0.1225 -0.1234 0.0882 0.0370 -0.2118 -0.3861 0.9713 -0.0922 0.0222 -0.1876 65 O1 2px -0.0387 -0.0181 0.0056 0.0113 0.0091 0.0137 0.0061 0.0042 0.0105 -0.0141 66 O1 2px 0.0903 0.0148 0.0141 -0.0731 -0.1635 -0.1481 0.0296 -0.0390 -0.0857 0.1489 67 O1 2px -1.6055 -0.8288 0.5320 -0.0179 -1.3220 -1.3160 1.4805 -0.2548 -0.2803 0.5827 68 O1 2pz -0.0164 -0.0032 -0.0246 -0.0054 -0.0044 -0.0067 -0.0007 0.0274 0.0153 0.0288 69 O1 2pz 0.0792 0.0113 0.1738 0.0401 0.0351 0.0415 0.0222 -0.1630 -0.1614 -0.2278 70 O1 2pz 0.1802 -0.2611 -1.0987 0.5632 -0.3876 1.0593 0.3967 -0.1863 -1.2730 0.9658 71 O1 3d0 -0.0205 0.0289 -0.0056 0.0293 0.0000 -0.0273 0.0247 -0.0082 -0.0055 -0.0024 72 O1 3d1+ 0.0094 -0.0016 0.0002 0.0019 0.0049 0.0097 -0.0066 -0.0042 0.0057 0.0050 73 O1 3d2+ -0.0089 0.0172 -0.0085 0.0170 0.0242 -0.0002 0.0054 0.0004 0.0024 -0.0025 74 O23 1s -0.0284 0.0202 0.0776 -0.1044 0.0271 0.3731 0.0189 0.1322 0.2262 -0.1018 75 O23 1s 0.0836 0.1803 0.2299 -0.3193 -0.0999 0.9905 -0.4420 0.3514 0.6134 -0.3342 76 O23 2px 0.0151 0.0386 0.0020 0.0077 -0.0079 0.0082 -0.0276 -0.0005 -0.0013 0.0081 77 O23 2px -0.0895 -0.2478 -0.0125 -0.0525 0.1214 0.0012 0.2307 0.0170 0.0000 0.0006 78 O23 2px -1.2899 -0.6058 -0.1268 0.4025 0.6301 -0.1791 0.9722 0.0499 -0.2334 0.8224 79 O23 2py -0.0453 -0.0533 0.0125 -0.0014 -0.0176 -0.0192 -0.0317 -0.0048 -0.0104 -0.0065 80 O23 2py 0.1101 0.1991 -0.0921 0.0587 0.2208 0.0686 0.3745 0.0185 0.0195 0.1146 81 O23 2py -0.9796 -0.7655 -0.4686 0.6103 1.2100 -0.9217 2.4773 -0.2789 -0.7731 0.7847 82 O23 2pz 0.0232 -0.0087 -0.0339 0.0424 -0.0075 -0.0041 -0.0060 -0.0305 0.0115 -0.0155 83 O23 2pz -0.1234 0.0514 0.2120 -0.2924 0.0685 0.0292 0.0237 0.2268 -0.1625 0.0971 84 O23 2pz 0.7679 -0.4528 -2.7731 1.2978 -0.4322 1.1554 0.3341 1.3516 -3.0638 -0.2724 85 O23 3d2- -0.0003 -0.0443 -0.0090 -0.0040 0.0417 0.0050 0.0231 -0.0010 -0.0015 0.0062 86 O23 3d1- 0.0107 0.0072 0.0086 -0.0035 -0.0026 0.0344 -0.0021 -0.0302 -0.0197 0.0150 87 O23 3d0 0.0247 -0.0344 -0.0013 -0.0241 0.0103 0.0219 -0.0328 0.0056 0.0026 0.0023 88 O23 3d1+ 0.0014 0.0046 -0.0135 0.0078 0.0046 -0.0288 -0.0062 0.0630 -0.0032 -0.0210 89 O23 3d2+ -0.0229 -0.0297 0.0150 -0.0058 -0.0303 -0.0094 0.0017 -0.0010 0.0012 -0.0062 90 N12 1s -0.6150 -0.1495 -0.9614 0.1615 0.1659 0.0468 -0.4239 -0.0916 -0.0245 0.0807 91 N12 2px -0.0462 -0.2408 0.0096 -0.1668 -0.0269 0.0328 -0.1938 0.4497 0.1573 0.5363 92 N12 2px 0.0855 0.4800 -0.2348 0.2940 0.0730 0.1983 0.4966 -1.3218 -0.5919 -1.1833 93 N12 2py -0.0045 0.2776 -0.1579 0.2193 -0.0439 -0.1348 -0.0875 -0.4408 0.0725 0.0901 94 N12 2py -0.1000 -0.6224 -0.0879 -0.3203 0.2259 0.4704 0.2120 1.4140 -0.4940 -0.2225 95 N12 2pz -0.0973 -0.2327 -0.0909 -0.1067 0.1985 0.2313 0.1959 0.2597 -0.2096 -0.4589 96 N12 2pz 0.0020 0.4156 -0.2491 0.3947 -0.2969 -0.8264 -0.7691 -0.9678 0.7359 1.4248 97 N3 1s 0.6489 -0.5268 -0.0843 0.3697 -0.0816 -0.3193 0.0879 0.0460 0.0086 0.0305 98 N3 2px 0.1154 0.2209 0.0448 0.0263 0.0700 0.2931 0.1821 -0.0114 -0.1149 0.3021 99 N3 2px -0.3938 -0.3654 0.0324 -0.1885 -0.2121 -0.8143 -0.5414 0.0855 0.5055 -0.6584 100 N3 2pz 0.1432 0.0045 0.0233 0.0680 0.0180 0.1045 0.1425 -0.0074 -0.0459 0.1305 101 N3 2pz 0.0417 -0.1068 -0.1837 0.1780 0.0361 -0.5051 -0.4606 0.0846 0.2013 -0.1548 102 N45 1s -0.3343 -0.0196 0.8647 0.4188 0.6784 -0.2332 -0.4234 0.0156 -0.1035 0.0117 103 N45 2px -0.0143 -0.2986 0.1025 -0.1677 0.0012 0.1777 -0.1693 -0.3811 -0.2314 -0.0165 104 N45 2px 0.0324 0.5906 -0.0290 0.4507 0.1496 -0.6155 0.3717 1.1570 0.7613 -0.0854 105 N45 2py 0.0005 0.3375 0.0328 0.1682 0.0678 -0.2933 -0.0862 0.3048 -0.2830 0.0066 106 N45 2py -0.1424 -0.6311 0.3140 -0.3673 0.0402 0.6653 0.0537 -1.0325 1.1086 0.0216 107 N45 2pz 0.0788 0.2319 -0.1289 -0.0334 -0.2119 -0.1997 -0.1627 0.1223 -0.5385 0.0153 108 N45 2pz -0.1233 -0.3059 0.1050 -0.1382 0.0732 0.5970 0.5821 -0.3668 1.8809 -0.1352 109 N6 1s 0.2349 0.0432 -0.0902 -0.7557 0.3303 -0.4147 0.0932 -0.1818 -0.0626 0.0769 110 N6 2px -0.0117 0.1329 -0.0449 0.1279 -0.0183 0.0155 0.0457 0.0828 0.1296 -0.0964 111 N6 2px -0.0156 -0.2902 0.0625 -0.0261 -0.0898 0.1668 -0.1426 -0.1538 -0.5539 0.2704 112 N6 2pz -0.0426 -0.2075 0.0927 0.0181 -0.1250 0.1011 -0.1299 -0.1045 -0.2155 0.1109 113 N6 2pz 0.0301 0.3384 -0.1049 0.1700 0.0895 -0.1329 0.3828 0.4216 0.8049 -0.3889 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0084 -0.0533 0.0029 -0.0077 0.0014 -0.0089 -0.0209 0.0235 0.5658 -1.6164 2 FE1 1s 0.0093 0.0464 0.0025 -0.0298 -0.0239 -0.0213 -0.0193 0.0205 0.5707 -1.6844 3 FE1 1s -0.0295 -0.1628 -0.0025 0.0554 0.0461 0.0266 0.0095 -0.0089 -0.3448 1.0933 4 FE1 1s 0.3872 1.4567 0.0048 -0.2051 -0.1457 -0.0257 0.0018 -0.1275 0.2784 -1.0619 5 FE1 1s -0.0502 -0.1934 0.2667 -1.5730 0.0772 -0.2481 0.3523 1.3800 0.1725 -0.0336 6 FE1 1s -0.0131 0.0082 0.0436 -0.1493 0.0780 0.0573 0.0950 0.1077 0.0176 -0.3348 7 FE1 2px -0.0202 -0.0090 0.4098 0.0651 -0.7663 0.8612 0.1887 0.0919 0.0015 -0.0022 8 FE1 2px -0.0119 -0.0045 0.2772 0.0443 -0.5280 0.5945 0.1349 0.0734 0.0011 -0.0019 9 FE1 2px 0.0088 0.0025 -0.1562 -0.0255 0.3169 -0.3591 -0.0852 -0.0662 -0.0006 0.0016 10 FE1 2px -0.0198 -0.1245 -0.1520 -0.0105 -0.2297 0.2785 0.7426 0.2981 -0.0045 0.0013 11 FE1 2px 0.0838 0.3145 0.5387 0.1509 0.0556 -0.0101 -1.5918 3.1383 -0.0359 0.0604 12 FE1 2pz -0.0021 0.0249 -0.0006 0.7982 0.7411 0.5968 0.0230 -0.0420 -0.0048 0.0094 13 FE1 2pz -0.0021 0.0065 -0.0001 0.5508 0.5154 0.4157 0.0166 -0.0328 -0.0083 0.0191 14 FE1 2pz 0.0036 0.0174 0.0005 -0.3394 -0.3166 -0.2566 -0.0111 0.0273 0.0150 -0.0492 15 FE1 2pz -0.1309 -0.3072 -0.0560 0.6972 0.2765 0.2269 0.0466 -0.0587 0.0539 0.5112 16 FE1 2pz -0.1796 -0.9046 -0.1140 0.4195 -0.2044 -0.1492 -0.2400 -0.4596 -0.1141 0.5010 17 FE1 3d0 0.0018 0.0025 -0.0006 0.0042 0.0012 0.0013 0.0011 -0.0010 0.0033 0.0090 18 FE1 3d0 -0.0195 -0.0484 0.0090 -0.0472 0.0114 0.0073 -0.0077 0.0112 -0.0344 -0.0470 19 FE1 3d0 0.3981 1.1059 -0.0214 -0.0951 -0.1936 -0.0893 0.0338 -0.2489 -0.0167 -0.3547 20 FE1 3d1+ -0.0014 0.0030 -0.0021 -0.0001 -0.0002 0.0009 -0.0048 0.0030 0.0001 -0.0002 21 FE1 3d1+ 0.0181 -0.0348 0.0228 0.0009 -0.0009 -0.0039 0.0149 -0.0220 -0.0009 0.0020 22 FE1 3d1+ -0.4079 0.0977 -0.0060 -0.0015 0.0972 -0.1236 0.1270 -0.5866 0.0058 -0.0108 23 FE1 3d2+ -0.0042 -0.0008 -0.0002 0.0000 -0.0003 0.0006 -0.0005 -0.0037 0.0000 -0.0002 24 FE1 3d2+ 0.0369 0.0145 -0.0092 -0.0018 0.0018 -0.0030 0.0088 0.0134 0.0007 0.0004 25 FE1 3d2+ -0.5154 0.0925 0.1972 0.0654 -0.0521 0.0966 -0.4562 0.7211 -0.0126 0.0028 26 FE1 4f0 -0.0003 0.0002 -0.0009 0.0066 -0.0003 -0.0011 -0.0006 0.0007 0.0053 0.0006 27 FE1 4f1+ -0.0001 -0.0018 -0.0035 -0.0005 -0.0001 0.0000 0.0033 -0.0005 -0.0001 0.0002 28 FE1 4f2+ 0.0005 0.0034 0.0019 0.0005 0.0013 -0.0018 -0.0019 0.0043 0.0000 0.0000 29 FE1 4f3+ -0.0001 -0.0022 0.0002 -0.0021 -0.0020 -0.0018 -0.0010 0.0001 0.0019 -0.0037 30 FE2 1s -0.0097 -0.0493 -0.0031 0.0156 -0.0040 -0.0045 -0.0061 0.0195 1.6231 0.5726 31 FE2 1s 0.0152 0.0218 -0.0092 0.0424 -0.0220 -0.0194 -0.0034 0.0179 1.6792 0.6105 32 FE2 1s -0.0435 -0.1016 0.0145 -0.0711 0.0344 0.0292 -0.0012 -0.0088 -1.0683 -0.4144 33 FE2 1s 0.2312 1.0971 -0.0307 0.2057 -0.0276 -0.0349 0.0613 0.0811 0.9812 0.4335 34 FE2 1s 0.1216 0.4423 -0.3254 1.6449 -0.4099 -0.0844 -0.4183 -1.2884 -0.6524 0.2721 35 FE2 1s -0.0318 -0.1655 -0.0345 0.1161 0.0250 0.0397 -0.0047 -0.1980 0.0726 0.2860 36 FE2 2px 0.1162 -0.0206 1.1355 0.1289 0.1743 -0.4033 0.1234 -0.1658 0.0021 0.0007 37 FE2 2px 0.0386 -0.0071 0.7795 0.0873 0.1231 -0.2814 0.0871 -0.1297 0.0017 0.0005 38 FE2 2px 0.0624 -0.0107 -0.4621 -0.0499 -0.0801 0.1763 -0.0513 0.1077 -0.0015 -0.0003 39 FE2 2px -0.5143 0.1091 0.2018 0.0023 0.2068 -0.3282 0.6536 -0.4387 0.0093 -0.0036 40 FE2 2px -0.1433 0.0168 0.1419 -0.0742 -0.2802 0.3485 -2.1833 -2.7697 0.0229 -0.0402 41 FE2 2pz -0.0156 -0.0059 -0.1933 0.9403 -0.6023 -0.5071 -0.0269 -0.0165 0.0033 0.0002 42 FE2 2pz -0.0056 0.0019 -0.1353 0.6539 -0.4230 -0.3555 -0.0197 -0.0127 0.0152 0.0034 43 FE2 2pz -0.0071 -0.0141 0.0854 -0.4100 0.2663 0.2227 0.0136 0.0113 -0.0442 -0.0164 44 FE2 2pz 0.0257 0.1887 -0.1293 0.7775 -0.2031 -0.1807 0.0091 -0.0175 0.3177 0.3594 45 FE2 2pz 0.2094 0.7248 -0.0881 0.3797 0.0309 0.1323 -0.1126 -0.5977 0.0589 0.4061 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0015 0.0010 0.0000 0.0010 -0.0053 -0.0087 47 FE2 3d0 -0.0007 -0.0451 -0.0025 0.0431 0.0114 0.0125 -0.0048 -0.0073 0.0163 0.0590 48 FE2 3d0 -0.0960 0.6447 -0.0508 0.1076 -0.0574 -0.1459 0.1516 0.1317 0.2635 0.2531 49 FE2 3d1+ 0.0056 -0.0011 0.0012 0.0002 -0.0018 0.0023 0.0019 -0.0012 0.0000 -0.0001 50 FE2 3d1+ -0.0367 0.0057 -0.0169 -0.0031 0.0130 -0.0154 -0.0056 -0.0091 0.0001 0.0000 51 FE2 3d1+ -0.4714 0.1888 0.1234 0.0078 0.0565 -0.0709 -0.3837 -0.5812 0.0042 -0.0104 52 FE2 3d2+ 0.0035 -0.0007 0.0006 0.0000 0.0001 -0.0006 0.0010 0.0018 0.0000 0.0001 53 FE2 3d2+ -0.0209 0.0082 -0.0102 -0.0005 0.0027 0.0000 -0.0037 -0.0093 -0.0002 -0.0004 54 FE2 3d2+ -0.2346 -0.0969 0.1672 -0.0217 -0.0608 0.0372 -0.5011 -0.6721 0.0079 -0.0053 55 FE2 4f0 -0.0013 -0.0012 0.0008 0.0055 0.0016 0.0004 0.0008 -0.0004 -0.0024 0.0048 56 FE2 4f1+ 0.0028 -0.0004 -0.0028 0.0012 0.0004 -0.0024 0.0024 0.0002 0.0001 0.0001 57 FE2 4f2+ -0.0026 0.0001 0.0005 -0.0011 0.0023 -0.0014 0.0019 0.0034 0.0002 0.0000 58 FE2 4f3+ -0.0011 -0.0025 0.0002 0.0019 -0.0013 -0.0014 -0.0003 0.0003 0.0036 0.0005 59 H1 1s -0.0451 0.2675 0.0064 -0.0001 -0.0197 -0.0176 0.0588 0.0072 0.0034 -0.0020 60 H1 1s 0.2206 -1.6663 0.2908 0.0353 0.0323 0.2395 -1.0345 0.0381 -0.1417 0.0744 61 H23 1s 0.1971 0.3623 -0.0185 -0.0026 -0.0356 -0.0241 -0.0314 -0.0287 0.0057 -0.0012 62 H23 1s -1.1729 -2.4348 -0.1982 -0.0443 0.3710 0.0645 0.8293 0.0957 -0.2678 0.1229 63 O1 1s 0.1586 0.0855 -0.0725 -0.0138 0.0237 -0.0228 0.1703 -0.0188 -0.0439 0.0224 64 O1 1s 0.4425 0.4283 -0.2879 -0.0490 0.1275 -0.0835 0.6196 -0.0535 -0.1192 0.0665 65 O1 2px 0.0061 -0.0206 0.0272 0.0031 -0.0131 0.0057 -0.0016 0.0026 -0.0139 0.0064 66 O1 2px -0.0540 0.2988 -0.1091 -0.0053 -0.0154 -0.0754 0.1066 -0.0098 0.1374 -0.0717 67 O1 2px -0.0469 1.6243 -0.6708 -0.0722 0.0426 -0.4643 2.9621 -0.2170 0.1909 -0.1015 68 O1 2pz 0.0206 -0.0011 -0.0031 0.0049 -0.0001 0.0023 0.0044 0.0022 -0.0046 -0.0087 69 O1 2pz -0.1424 0.0170 0.0416 0.0299 0.0442 -0.0696 -0.0174 -0.0285 0.0467 0.0998 70 O1 2pz 0.6013 0.0684 -0.0880 0.0875 -0.1037 0.0621 -0.1754 -1.7827 -0.1253 -0.2852 71 O1 3d0 0.0118 0.0085 -0.0013 0.0001 -0.0082 -0.0060 -0.0034 0.0017 0.0015 -0.0023 72 O1 3d1+ 0.0036 0.0023 0.0013 -0.0054 0.0031 -0.0008 0.0010 0.0265 -0.0103 -0.0194 73 O1 3d2+ -0.0044 -0.0229 0.0040 -0.0011 0.0000 0.0033 0.0062 -0.0014 -0.0087 0.0042 74 O23 1s -0.1248 0.2103 0.0678 -0.0060 -0.0157 0.0215 -0.1222 -0.0128 -0.0900 0.0433 75 O23 1s -0.2302 0.8370 0.2828 -0.0065 -0.0359 0.1426 -0.4767 -0.0503 -0.2470 0.1330 76 O23 2px -0.0056 0.0150 0.0099 0.0019 -0.0019 0.0045 0.0321 -0.0061 0.0139 -0.0069 77 O23 2px -0.0311 -0.2181 -0.0151 -0.0123 0.0668 0.0385 -0.2067 0.0440 -0.1366 0.0735 78 O23 2px -1.1500 -1.4999 -0.5212 -0.0784 0.3812 -0.1543 2.8802 -0.2189 -0.1686 0.0559 79 O23 2py 0.0282 0.0246 0.0262 0.0054 -0.0038 0.0146 -0.0181 0.0053 0.0239 -0.0107 80 O23 2py -0.2623 -0.3831 -0.0814 -0.0335 0.1231 0.0246 0.2071 -0.0194 -0.2355 0.1190 81 O23 2py -0.5034 -2.3245 -0.3395 -0.0681 0.4558 0.0646 1.5211 0.0118 -0.2995 0.1408 82 O23 2pz -0.0305 0.0094 0.0024 0.0103 0.0035 -0.0003 -0.0036 0.0010 -0.0090 -0.0167 83 O23 2pz 0.2163 -0.0709 -0.0558 0.0481 -0.0580 0.0601 0.0077 -0.0104 0.0918 0.1928 84 O23 2pz -0.3372 0.6982 0.0262 0.4002 -0.0459 0.0605 0.0457 1.2248 -0.3070 -0.4946 85 O23 3d2- -0.0040 -0.0393 -0.0121 -0.0030 0.0095 -0.0020 0.0088 0.0022 -0.0149 0.0071 86 O23 3d1- 0.0102 0.0006 -0.0061 0.0103 -0.0058 0.0033 0.0042 0.0143 0.0177 0.0343 87 O23 3d0 -0.0080 0.0112 -0.0022 0.0005 -0.0151 -0.0134 0.0057 -0.0024 0.0032 -0.0045 88 O23 3d1+ -0.0116 0.0038 0.0071 0.0090 0.0093 -0.0127 -0.0027 0.0198 0.0098 0.0195 89 O23 3d2+ 0.0143 0.0154 -0.0163 0.0000 0.0032 -0.0074 0.0312 -0.0019 0.0086 -0.0045 90 N12 1s 0.0372 0.0450 0.0117 -0.0229 -0.0180 -0.0206 -0.0621 0.1391 -0.0012 -0.0006 91 N12 2px -0.1663 0.0063 0.0521 0.0059 -0.0265 0.0412 -0.0937 0.0937 0.0002 -0.0012 92 N12 2px 0.5500 0.0315 -0.2472 0.0128 0.0937 -0.1193 0.5922 -0.5392 0.0187 -0.0665 93 N12 2py 0.0318 -0.0843 -0.0109 -0.0034 0.0137 0.0035 0.0148 0.0280 0.0030 0.0003 94 N12 2py -0.1283 0.4268 0.0273 0.1091 -0.0570 0.0718 0.0063 -0.1919 0.0192 -0.1242 95 N12 2pz 0.0837 0.0983 0.0057 0.0244 0.0053 -0.0106 -0.0297 0.0072 0.0054 0.0117 96 N12 2pz -0.1945 -0.3793 -0.0577 -0.0289 0.0317 0.1381 0.2684 -0.1430 -0.0015 -0.1297 97 N3 1s -0.0362 -0.0106 -0.0119 -0.0252 -0.0231 -0.0112 0.0461 -0.1513 -0.0001 0.0020 98 N3 2px 0.0004 0.1273 0.0142 -0.0040 -0.0333 0.0198 -0.0147 0.0279 0.0000 -0.0033 99 N3 2px -0.0957 -0.4462 -0.0695 -0.0664 0.0368 -0.0413 0.2372 -0.2378 -0.0168 0.0783 100 N3 2pz -0.0175 0.0226 -0.0108 -0.0043 -0.0125 0.0017 0.0314 -0.0664 0.0021 0.0047 101 N3 2pz -0.0602 -0.0211 0.0895 0.0441 0.1026 -0.0023 -0.2527 0.3892 -0.0039 -0.0554 102 N45 1s -0.0446 0.0596 -0.0092 0.0258 -0.0167 -0.0005 -0.0774 -0.1204 0.0162 -0.0030 103 N45 2px -0.5376 0.0540 0.0689 0.0010 0.0011 -0.0021 -0.0931 -0.0888 0.0030 -0.0022 104 N45 2px 1.2142 -0.0283 -0.2446 -0.0590 0.0605 -0.0370 0.6129 0.4512 0.0539 0.0417 105 N45 2py 0.0356 -0.0428 -0.0107 0.0050 0.0118 0.0030 0.0103 -0.0076 0.0025 -0.0050 106 N45 2py -0.1308 0.2012 0.0912 -0.1135 0.0195 -0.0362 0.0960 0.1116 0.1036 0.0771 107 N45 2pz -0.2681 -0.0181 0.0060 0.0338 0.0058 -0.0185 0.0278 0.0152 -0.0032 0.0094 108 N45 2pz 0.5635 0.1123 -0.0579 -0.0306 -0.1097 0.0356 -0.2083 -0.1355 -0.0426 -0.0814 109 N6 1s 0.0665 0.0331 0.0044 0.0186 0.0008 -0.0145 0.0934 0.1342 0.0070 0.0013 110 N6 2px -0.2637 0.0870 0.0222 -0.0004 0.0025 -0.0140 -0.0319 -0.0415 -0.0018 0.0012 111 N6 2px 0.5622 -0.2830 -0.0559 0.0639 0.0110 -0.0242 0.3258 0.2423 -0.0592 -0.0351 112 N6 2pz 0.3310 -0.1185 -0.0107 0.0145 -0.0214 0.0214 -0.0558 -0.0435 -0.0011 0.0048 113 N6 2pz -0.8141 0.3351 0.0385 0.0063 0.0734 -0.1508 0.3603 0.2941 -0.0244 -0.0388 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1740 0.0434 0.0717 2 FE1 1s 0.1844 0.0535 0.0931 3 FE1 1s -0.1151 -0.0500 -0.0868 4 FE1 1s 0.4778 0.1704 0.4107 5 FE1 1s -8.9469 1.7177 -6.9001 6 FE1 1s -0.9216 -0.1873 -5.0446 7 FE1 2px 0.0175 0.0016 0.0023 8 FE1 2px 0.0147 0.0011 0.0019 9 FE1 2px -0.0132 -0.0003 -0.0015 10 FE1 2px 0.0716 0.0201 0.0216 11 FE1 2px 0.2850 -0.1974 -0.0160 12 FE1 2pz 0.0576 -0.0164 0.0017 13 FE1 2pz 0.0450 -0.0140 0.0016 14 FE1 2pz -0.0371 0.0144 -0.0030 15 FE1 2pz 0.0739 -0.0100 0.1138 16 FE1 2pz 4.1454 -0.4875 3.8035 17 FE1 3d0 -0.0022 0.0002 -0.0008 18 FE1 3d0 0.0103 -0.0092 0.0014 19 FE1 3d0 0.1788 0.1636 0.2308 20 FE1 3d1+ 0.0002 -0.0003 0.0000 21 FE1 3d1+ -0.0029 0.0010 0.0011 22 FE1 3d1+ -0.0711 0.0446 -0.0082 23 FE1 3d2+ -0.0012 0.0001 -0.0006 24 FE1 3d2+ 0.0085 -0.0005 0.0032 25 FE1 3d2+ -0.0092 -0.0283 -0.0342 26 FE1 4f0 0.0012 -0.0010 -0.0001 27 FE1 4f1+ -0.0005 0.0003 0.0002 28 FE1 4f2+ 0.0004 -0.0002 -0.0001 29 FE1 4f3+ 0.0028 -0.0010 0.0007 30 FE2 1s -0.0878 0.0362 -0.0259 31 FE2 1s -0.0986 0.0472 -0.0385 32 FE2 1s 0.0678 -0.0482 0.0420 33 FE2 1s -0.5220 0.1891 -0.3658 34 FE2 1s 8.7825 0.2354 7.1981 35 FE2 1s 1.0686 -1.7427 4.7339 36 FE2 2px -0.0020 0.0054 0.0036 37 FE2 2px -0.0018 0.0048 0.0028 38 FE2 2px 0.0026 -0.0051 -0.0017 39 FE2 2px 0.0021 0.0568 0.0094 40 FE2 2px -0.3394 -0.0050 -0.0154 41 FE2 2pz 0.0341 0.0089 0.0065 42 FE2 2pz 0.0278 0.0064 0.0063 43 FE2 2pz -0.0270 -0.0038 -0.0098 44 FE2 2pz 0.0834 -0.0896 0.1189 45 FE2 2pz 4.2405 -0.3414 3.9266 46 FE2 3d0 0.0016 0.0000 0.0019 47 FE2 3d0 -0.0107 -0.0102 -0.0120 48 FE2 3d0 -0.0969 0.2145 -0.1103 49 FE2 3d1+ -0.0003 0.0007 -0.0003 50 FE2 3d1+ 0.0017 -0.0033 0.0024 51 FE2 3d1+ -0.0713 0.0247 -0.0086 52 FE2 3d2+ -0.0007 -0.0001 -0.0004 53 FE2 3d2+ 0.0036 0.0005 0.0023 54 FE2 3d2+ -0.0884 -0.0151 -0.0106 55 FE2 4f0 0.0012 0.0007 0.0000 56 FE2 4f1+ 0.0002 0.0003 0.0000 57 FE2 4f2+ 0.0007 0.0001 0.0001 58 FE2 4f3+ -0.0022 -0.0013 -0.0006 59 H1 1s 0.0025 0.0080 0.0004 60 H1 1s -0.0481 -0.1681 -0.0417 61 H23 1s 0.0018 0.0149 -0.0019 62 H23 1s 0.0345 -0.2210 -0.0251 63 O1 1s 0.0118 -0.0253 -0.0003 64 O1 1s 0.0405 -0.0407 0.0040 65 O1 2px -0.0025 0.0031 -0.0011 66 O1 2px 0.0216 0.0026 0.0131 67 O1 2px 0.0850 0.4937 0.1046 68 O1 2pz -0.0030 -0.0006 0.0030 69 O1 2pz 0.0282 0.0036 -0.0180 70 O1 2pz 0.3104 -0.0504 0.5907 71 O1 3d0 0.0000 -0.0014 -0.0004 72 O1 3d1+ 0.0044 0.0012 -0.0022 73 O1 3d2+ -0.0006 -0.0014 -0.0010 74 O23 1s -0.0033 -0.0686 -0.0155 75 O23 1s -0.0038 -0.1476 -0.0395 76 O23 2px -0.0011 -0.0019 -0.0006 77 O23 2px 0.0018 -0.0089 -0.0025 78 O23 2px -0.0032 -0.2074 -0.0659 79 O23 2py 0.0007 -0.0062 0.0007 80 O23 2py -0.0011 0.0116 -0.0100 81 O23 2py 0.1162 -0.5348 -0.0536 82 O23 2pz -0.0042 -0.0013 0.0064 83 O23 2pz 0.0479 0.0055 -0.0384 84 O23 2pz 1.0711 -0.2154 1.1718 85 O23 3d2- -0.0030 -0.0035 -0.0021 86 O23 3d1- 0.0002 -0.0044 0.0046 87 O23 3d0 0.0002 -0.0015 0.0000 88 O23 3d1+ -0.0017 -0.0014 0.0013 89 O23 3d2+ -0.0028 0.0031 -0.0002 90 N12 1s 0.1732 -0.0757 -0.0067 91 N12 2px 0.0211 -0.0228 -0.0176 92 N12 2px -0.0684 0.1499 0.1205 93 N12 2py 0.0294 -0.0333 -0.0267 94 N12 2py -0.1185 0.2150 0.1677 95 N12 2pz 0.0964 -0.0249 0.0077 96 N12 2pz -0.5638 0.1029 -0.1419 97 N3 1s 0.0959 -0.0312 0.0063 98 N3 2px -0.0018 0.0149 0.0103 99 N3 2px 0.0125 -0.0871 -0.0873 100 N3 2pz 0.0598 -0.0133 0.0057 101 N3 2pz -0.2890 0.0389 -0.0850 102 N45 1s -0.1529 -0.0841 -0.0182 103 N45 2px -0.0167 -0.0259 0.0069 104 N45 2px 0.0902 0.1794 -0.0437 105 N45 2py -0.0236 -0.0395 0.0126 106 N45 2py 0.0990 0.2626 -0.0790 107 N45 2pz 0.0730 0.0259 0.0110 108 N45 2pz -0.4945 -0.0998 -0.1622 109 N6 1s -0.0529 -0.0409 -0.0092 110 N6 2px 0.0071 0.0245 -0.0088 111 N6 2px -0.0088 -0.1501 0.0515 112 N6 2pz 0.0290 0.0058 0.0088 113 N6 2pz -0.2010 -0.0211 -0.0897 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9841 1.9739 1.9715 1.9708 1.9638 1.0963 1 FE1 2py 0.0669 0.0336 -0.0006 0.0811 0.0017 -0.0081 0.0075 0.0126 -0.0044 -0.0004 2 FE1 2py 0.4396 0.2216 -0.0036 0.5393 0.0115 -0.0552 0.0516 0.0865 -0.0303 -0.0029 3 FE1 2py 0.2274 0.1124 0.0156 0.3063 0.0016 -0.0209 0.0244 0.0412 -0.0115 -0.0024 4 FE1 2py 0.0285 -0.0109 0.0044 -0.0076 0.0294 0.0096 -0.0327 -0.0539 0.0708 -0.0012 5 FE1 2py 0.1349 0.0962 -0.1084 -0.1790 -0.0512 -0.0074 0.0043 0.0026 -0.0244 0.0017 6 FE1 3d2- 0.0100 0.0096 -0.0236 -0.0172 0.0017 0.0184 0.0238 0.0425 -0.0204 0.0017 7 FE1 3d2- 0.0192 0.0140 -0.0253 -0.0264 -0.0017 0.0179 0.0140 0.0253 -0.0165 0.0023 8 FE1 3d2- 0.0380 0.0007 -0.0484 -0.0428 0.0715 -0.0499 0.0040 0.0067 0.0174 0.0063 9 FE1 3d1- 0.0113 0.0175 -0.0317 -0.0253 -0.0010 -0.0315 0.0257 0.0444 -0.0071 -0.1618 10 FE1 3d1- 0.0259 0.0246 -0.0369 -0.0393 -0.0032 -0.0231 0.0140 0.0230 -0.0123 -0.0543 11 FE1 3d1- 0.1165 0.0846 -0.0914 -0.1590 -0.0595 0.0012 0.0234 0.0370 -0.0638 0.0136 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0015 -0.0008 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0012 -0.0009 -0.0018 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0004 -0.0034 0.0001 0.0009 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0233 -0.0806 -0.0482 0.0153 -0.0556 -0.0061 -0.0006 -0.0005 0.0147 -0.0003 16 FE2 2py 0.1534 -0.5330 -0.3206 0.1018 -0.3748 -0.0417 -0.0044 -0.0032 0.1026 -0.0025 17 FE2 2py 0.0773 -0.2730 -0.1528 0.0531 -0.2013 -0.0126 0.0000 -0.0002 0.0327 0.0011 18 FE2 2py 0.0457 -0.0198 -0.0214 -0.0419 0.0605 0.0250 0.0132 0.0378 -0.1350 0.0106 19 FE2 2py 0.0049 -0.1012 -0.0374 0.0393 0.2536 -0.0395 -0.0159 -0.0205 0.0410 0.0009 20 FE2 3d2- 0.0019 -0.0077 -0.0126 0.0064 0.0374 0.0457 -0.0068 0.0021 0.1014 -0.7285 21 FE2 3d2- -0.0004 -0.0122 -0.0108 0.0086 0.0429 0.0296 -0.0050 -0.0007 0.0626 -0.1745 22 FE2 3d2- 0.0634 0.0088 -0.0603 -0.0688 0.0526 0.0087 -0.0016 0.0121 0.0326 0.0139 23 FE2 3d1- 0.0028 0.0111 0.0262 -0.0060 -0.0614 0.0502 -0.0025 -0.0101 -0.1193 -0.5098 24 FE2 3d1- 0.0011 0.0196 0.0248 -0.0081 -0.0724 0.0328 0.0015 -0.0018 -0.0713 -0.1228 25 FE2 3d1- 0.0317 0.0851 -0.0017 -0.0712 -0.1796 0.0539 0.0124 0.0371 -0.0980 0.0200 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0016 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0005 -0.0011 0.0005 -0.0024 0.0015 0.0003 0.0008 0.0021 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0008 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0004 29 H23 1s -0.0452 0.0411 -0.1442 0.0487 0.0371 0.0661 -0.1274 -0.2420 -0.1648 0.0027 30 H23 1s -0.0832 0.0006 0.0661 0.0948 -0.1080 0.0363 -0.0536 -0.0946 -0.0877 -0.0015 31 O1 2py 0.0276 -0.0184 0.0003 -0.0036 0.0172 0.4672 0.3578 -0.0641 0.0495 0.0570 32 O1 2py 0.0131 -0.0153 0.0073 0.0076 0.0043 0.3840 0.3012 -0.0536 0.0450 0.0495 33 O1 2py -0.0823 -0.0023 0.0870 0.0869 -0.1147 0.0980 0.0854 -0.0168 -0.0055 -0.0004 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0017 0.0043 -0.0002 0.0012 0.0006 35 O1 3d1- 0.0004 0.0009 0.0000 -0.0003 -0.0005 -0.0022 -0.0018 0.0004 -0.0004 0.0005 36 O23 1s 0.2772 -0.2176 0.4894 -0.1615 -0.0059 -0.0252 -0.0354 -0.0730 -0.0698 -0.0075 37 O23 1s -0.3978 0.2616 -0.5118 0.2566 -0.0842 0.0940 0.0730 0.1560 0.0858 0.0206 38 O23 2px -0.0372 0.0197 0.0363 -0.0143 -0.0429 -0.4431 0.6401 -0.1346 0.1773 -0.0536 39 O23 2px -0.0438 0.0219 0.0260 -0.0011 -0.0508 -0.3612 0.5350 -0.1116 0.1412 -0.0446 40 O23 2px 0.0144 0.0084 -0.0033 -0.0248 -0.0021 -0.0891 0.1338 -0.0484 0.0309 0.0044 41 O23 2py -0.0107 0.0048 0.0595 -0.0316 -0.0486 0.0999 -0.0589 0.6709 0.3166 0.0262 42 O23 2py -0.0500 0.0149 0.0604 0.0127 -0.0910 0.0883 -0.0508 0.5639 0.2590 0.0264 43 O23 2py -0.1363 -0.0019 0.1620 0.1332 -0.2103 0.0423 -0.0286 0.1295 0.0266 0.0050 44 O23 2pz -0.0429 -0.0771 -0.0637 0.0129 0.0944 -0.0672 0.2361 0.3710 -0.6496 -0.0281 45 O23 2pz -0.0527 -0.0948 -0.0402 0.0412 0.1216 -0.0669 0.1918 0.2975 -0.5149 -0.0244 46 O23 2pz 0.1089 0.1307 -0.0779 -0.1758 -0.2024 0.0491 0.0634 0.1028 -0.1511 0.0075 47 O23 3d2- -0.0097 0.0070 -0.0165 0.0061 0.0011 0.0063 -0.0104 -0.0098 -0.0079 0.0005 48 O23 3d1- -0.0019 -0.0049 0.0008 0.0019 0.0042 -0.0007 -0.0003 -0.0046 -0.0005 -0.0009 49 O23 3d0 0.0008 -0.0008 0.0082 -0.0022 -0.0037 -0.0011 0.0050 0.0108 0.0129 -0.0005 50 O23 3d1+ -0.0018 -0.0038 0.0001 0.0015 0.0030 0.0020 -0.0033 0.0007 -0.0010 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0098 -0.0037 -0.0010 -0.0024 -0.0006 0.0122 0.0057 0.0004 52 N12 1s 0.0740 0.0426 -0.0614 -0.0916 -0.0038 -0.0104 0.0038 0.0052 -0.0070 0.0011 53 N12 2px -0.1846 -0.1049 0.1536 0.2328 0.0072 0.0260 -0.0061 -0.0116 0.0143 -0.0040 54 N12 2px -0.1842 -0.1033 0.1587 0.2332 -0.0051 0.0338 -0.0137 -0.0126 0.0115 -0.0101 55 N12 2py -0.3144 -0.1787 0.2631 0.3973 0.0116 0.0436 -0.0172 -0.0214 0.0290 -0.0083 56 N12 2py -0.3990 -0.2254 0.3265 0.5015 0.0178 0.0495 -0.0145 -0.0213 0.0342 -0.0206 57 N12 2pz -0.2630 -0.1490 0.2188 0.3314 0.0097 0.0312 -0.0121 -0.0168 0.0205 -0.0083 58 N12 2pz -0.3101 -0.1812 0.2564 0.3948 0.0284 0.0382 -0.0204 -0.0284 0.0499 -0.0164 59 N3 2py 0.0024 0.0014 -0.0013 -0.0027 -0.0004 -0.0007 0.0000 -0.0024 0.0021 -0.0007 60 N3 2py -0.0399 -0.0241 0.0252 0.0490 0.0150 -0.0037 -0.0002 0.0046 0.0060 -0.0017 61 N45 1s 0.0137 -0.0451 -0.0279 0.0056 0.1231 -0.0149 -0.0030 -0.0032 0.0292 -0.0026 62 N45 2px -0.0351 0.1103 0.0687 -0.0116 -0.3100 0.0368 0.0085 0.0041 -0.0660 0.0022 63 N45 2px -0.0495 0.1013 0.0800 0.0067 -0.3019 0.0236 0.0098 0.0030 -0.0712 0.0046 64 N45 2py -0.0599 0.1879 0.1170 -0.0202 -0.5296 0.0599 0.0113 0.0130 -0.1214 0.0110 65 N45 2py -0.0792 0.2473 0.1470 -0.0265 -0.6804 0.0732 0.0138 0.0175 -0.1380 0.0124 66 N45 2pz 0.0498 -0.1549 -0.0963 0.0162 0.4345 -0.0435 -0.0087 -0.0066 0.0946 -0.0113 67 N45 2pz 0.0342 -0.1750 -0.0903 0.0415 0.4752 -0.0817 -0.0165 -0.0326 0.1262 -0.0107 68 N6 2py 0.0004 -0.0018 -0.0011 0.0000 0.0045 -0.0020 0.0023 0.0006 -0.0032 0.0036 69 N6 2py 0.0042 0.0318 0.0024 -0.0181 -0.0690 0.0153 0.0014 0.0041 -0.0042 0.0019 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0036 0.9989 0.9085 0.0210 0.0191 0.0179 0.0135 0.0091 0.0068 0.0062 1 FE1 2py 0.0004 0.0016 -0.0001 0.0081 0.0079 0.0176 -0.0005 -0.0348 0.0114 0.0323 2 FE1 2py 0.0028 0.0119 -0.0005 0.0652 0.0656 0.1450 -0.0046 -0.3082 0.1046 0.3018 3 FE1 2py -0.0025 -0.0054 -0.0019 -0.0208 -0.0041 -0.0350 0.0025 0.1813 -0.0846 -0.2380 4 FE1 2py -0.0050 -0.0321 0.0412 -0.0195 -0.1878 -0.3665 0.0107 0.3581 -0.0548 -0.5946 5 FE1 2py 0.0204 0.0550 -0.0061 0.0112 0.0273 0.0192 0.0030 0.0507 0.1231 0.0536 6 FE1 3d2- -0.8512 -0.2062 0.1144 0.0835 -0.0154 -0.0251 -0.0054 0.1690 -0.1693 0.3422 7 FE1 3d2- -0.2593 -0.0535 0.0296 -0.0641 -0.0101 0.0040 0.0048 -0.2243 0.2155 -0.6409 8 FE1 3d2- 0.0171 0.0442 0.0392 0.0849 0.0222 0.0435 -0.0070 -0.0577 0.1359 0.0053 9 FE1 3d1- 0.1726 -0.8488 -0.0753 -0.0611 0.0422 -0.0238 0.0044 0.1033 0.3920 0.1874 10 FE1 3d1- 0.0621 -0.2644 -0.0261 0.0255 -0.0639 0.0057 -0.0045 -0.1506 -0.7104 -0.4226 11 FE1 3d1- 0.0336 0.0994 -0.0501 -0.0394 0.1199 0.2028 -0.0029 -0.0693 -0.0480 0.2765 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0102 0.0000 -0.0003 0.0002 13 FE1 4f2- -0.0004 -0.0004 0.0000 0.0050 -0.0001 0.0015 -0.0002 0.0049 0.0036 0.0020 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0024 0.0025 0.0060 0.0002 0.0021 0.0138 0.0088 15 FE2 2py -0.0003 0.0001 0.0022 0.0171 -0.0058 -0.0200 0.0001 -0.0314 0.0226 -0.0187 16 FE2 2py -0.0023 0.0010 0.0158 0.1381 -0.0464 -0.1641 0.0007 -0.2749 0.2054 -0.1731 17 FE2 2py -0.0032 -0.0005 -0.0080 -0.0393 0.0181 0.0431 0.0022 0.1743 -0.1596 0.1357 18 FE2 2py 0.0207 0.0314 -0.0459 -0.3157 0.1081 0.5057 -0.0339 0.3771 -0.3209 0.4474 19 FE2 2py 0.0037 -0.0116 0.0645 0.0622 -0.0278 0.0004 -0.0091 0.1147 0.0380 0.0015 20 FE2 3d2- -0.1070 0.1591 -0.5002 0.0756 0.0187 0.1028 -0.0006 0.1461 0.0075 -0.2807 21 FE2 3d2- -0.0257 0.0316 -0.1057 -0.0734 -0.0185 -0.0975 0.0006 -0.2287 -0.0488 0.5263 22 FE2 3d2- 0.0187 0.0307 0.0364 -0.0457 0.0040 -0.1122 -0.0174 -0.1069 0.0903 0.0792 23 FE2 3d1- 0.0899 0.0477 0.7414 0.0715 -0.0179 0.0097 -0.0046 -0.1148 -0.2714 0.0324 24 FE2 3d1- 0.0236 0.0109 0.1622 -0.0514 0.0217 -0.0160 0.0068 0.1974 0.5312 -0.0952 25 FE2 3d1- 0.0072 0.0415 -0.1212 -0.2200 0.0673 0.2080 -0.0291 0.0180 -0.0763 0.2598 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0005 0.0001 0.0009 0.0102 -0.0008 0.0002 0.0001 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0038 -0.0006 -0.0030 -0.0003 -0.0111 0.0045 0.0004 28 FE2 4f1- -0.0003 -0.0001 -0.0006 -0.0015 -0.0017 -0.0050 -0.0007 0.0089 0.0126 0.0039 29 H23 1s -0.0101 -0.0382 -0.0442 -0.0542 -0.5367 0.2103 -0.0084 -0.1708 -0.1017 -0.0071 30 H23 1s -0.0300 -0.0668 -0.0778 -0.1167 -0.6560 0.2539 -0.0182 -0.1413 -0.0549 -0.0159 31 O1 2py 0.0500 -0.0296 -0.0078 0.6289 -0.0894 0.1823 -0.5655 0.1960 0.0513 0.0172 32 O1 2py 0.0464 -0.0315 -0.0086 -0.3744 0.0706 -0.1343 0.5384 -0.2453 -0.1421 -0.0200 33 O1 2py -0.0104 -0.0419 -0.0432 -0.1745 0.0374 -0.0555 0.3406 -0.1947 -0.1583 -0.0387 34 O1 3d2- 0.0016 -0.0008 -0.0001 0.0134 0.0074 -0.0022 0.0409 -0.0574 -0.1124 -0.0127 35 O1 3d1- -0.0015 0.0004 0.0002 0.0090 -0.0044 -0.0080 -0.0040 0.0041 0.0505 -0.1736 36 O23 1s -0.0389 -0.0684 -0.0761 0.1803 -0.3533 0.1333 -0.0064 -1.1085 -0.0138 0.0474 37 O23 1s 0.0679 0.1099 0.0967 -0.1281 0.2617 -0.0201 -0.0080 -0.2474 0.1313 0.0940 38 O23 2px -0.0251 0.0660 0.0635 -0.7766 -0.4363 0.0073 -0.8999 0.0117 0.1006 0.0070 39 O23 2px -0.0201 0.0759 0.0608 0.3924 0.0402 0.1178 0.8420 0.0910 0.1026 0.0518 40 O23 2px 0.0055 0.0390 0.0277 0.2259 -0.0348 0.0563 0.5351 -0.0063 0.0897 0.0221 41 O23 2py 0.0560 0.0544 0.0946 0.0151 -0.9580 0.4240 0.5191 0.4259 0.2456 0.0780 42 O23 2py 0.0588 0.0673 0.0888 -0.1309 0.2227 -0.1068 -0.4965 -0.3461 -0.0642 0.0070 43 O23 2py -0.0095 -0.0153 -0.0426 -0.0747 0.0498 -0.0451 -0.3313 -0.4414 -0.1708 -0.0220 44 O23 2pz 0.0464 0.1004 -0.1667 0.2146 -0.4479 -1.0853 0.0001 0.1132 -0.0735 0.2380 45 O23 2pz 0.0478 0.0980 -0.1375 -0.0587 0.2615 0.5951 0.0073 -0.1303 0.0986 -0.0856 46 O23 2pz 0.0302 0.0967 -0.1002 -0.1842 0.2308 0.2918 0.0101 -0.1832 0.1095 -0.1111 47 O23 3d2- -0.0002 -0.0042 -0.0036 -0.0002 -0.0552 0.0206 -0.0445 -0.1276 -0.1875 -0.0385 48 O23 3d1- -0.0021 -0.0052 0.0040 0.0038 -0.0112 -0.0172 0.0046 0.0330 0.0028 -0.1079 49 O23 3d0 -0.0016 0.0023 0.0034 -0.0066 0.0368 -0.0390 0.0001 -0.0988 0.2246 0.0467 50 O23 3d1+ 0.0005 -0.0032 0.0019 -0.0103 -0.0002 0.0013 -0.0099 0.0169 -0.0603 0.1437 51 O23 3d2+ 0.0019 0.0016 0.0021 0.0124 0.0436 -0.0171 -0.0698 0.0010 -0.0224 0.0044 52 N12 1s 0.0062 0.0196 -0.0014 0.0159 0.0044 0.0233 -0.0009 -0.0359 0.0206 0.0373 53 N12 2px -0.0264 -0.0552 0.0034 -0.0366 -0.0112 -0.0465 0.0107 0.0488 -0.0401 -0.1311 54 N12 2px -0.0299 -0.0925 -0.0087 -0.0428 -0.0407 -0.0468 -0.0129 0.0104 -0.1605 -0.1600 55 N12 2py -0.0346 -0.1011 0.0053 -0.0576 -0.0300 -0.0986 -0.0017 0.1102 -0.1197 -0.2111 56 N12 2py -0.0678 -0.1894 0.0078 -0.0405 -0.0642 -0.0836 0.0090 -0.0988 -0.2043 -0.3561 57 N12 2pz -0.0245 -0.0845 0.0028 -0.0354 -0.0201 -0.0639 0.0023 0.0871 -0.1079 -0.1564 58 N12 2pz -0.0574 -0.1555 0.0192 -0.0288 -0.0885 -0.1372 0.0020 -0.0304 -0.1355 -0.3576 59 N3 2py 0.0054 -0.0026 -0.0003 0.0032 -0.0051 -0.0084 0.0048 0.0129 -0.0233 0.0079 60 N3 2py -0.0082 -0.0141 0.0108 0.0120 0.0060 0.0012 -0.0092 -0.0588 0.0355 -0.0362 61 N45 1s 0.0021 -0.0017 0.0294 0.0298 -0.0126 -0.0239 0.0002 -0.0307 0.0551 -0.0353 62 N45 2px -0.0082 0.0039 -0.0820 -0.0632 0.0203 0.0402 0.0101 0.0391 -0.1200 0.1046 63 N45 2px -0.0140 -0.0041 -0.0989 -0.0135 0.0079 0.0744 0.0100 0.0071 -0.1083 0.0226 64 N45 2py -0.0130 0.0076 -0.1430 -0.1093 0.0443 0.1007 -0.0069 0.0851 -0.2289 0.1572 65 N45 2py -0.0221 0.0141 -0.2202 -0.0823 0.0172 0.0713 -0.0107 -0.1205 -0.1475 0.1482 66 N45 2pz 0.0121 -0.0052 0.1147 0.0677 -0.0283 -0.0709 0.0005 -0.0719 0.1847 -0.1136 67 N45 2pz 0.0115 -0.0219 0.1782 0.1864 -0.0496 -0.1246 0.0175 0.0700 0.1457 -0.2121 68 N6 2py 0.0006 0.0003 -0.0002 0.0012 0.0042 0.0156 0.0058 0.0091 -0.0106 -0.0123 69 N6 2py 0.0011 0.0103 -0.0225 -0.0283 0.0013 -0.0306 -0.0029 -0.0671 0.0181 0.0554 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0257 -0.0103 -0.0502 -0.0326 -0.0028 -0.0138 -0.0023 -0.0010 0.0008 -0.0275 2 FE1 2py 0.2403 -0.1007 -0.4829 -0.3252 -0.0300 -0.1372 -0.0157 -0.0089 0.0091 -0.3009 3 FE1 2py -0.2012 0.0836 0.4531 0.3640 0.0341 0.1605 0.0329 0.0138 -0.0102 0.3654 4 FE1 2py -0.2789 0.0305 0.6025 -0.2287 0.5524 0.2125 0.1859 0.0378 0.0165 -0.4170 5 FE1 2py -0.1824 -0.1100 0.1761 -0.0391 -0.2829 -0.0614 -0.0358 -0.0061 -0.0001 0.0087 6 FE1 3d2- 0.0134 -0.3308 0.0784 0.0576 0.0279 -0.0347 0.0057 -0.0028 0.0042 -0.1526 7 FE1 3d2- 0.0614 0.6909 -0.1525 -0.0977 0.0405 0.0515 -0.0424 -0.0011 -0.0112 0.3639 8 FE1 3d2- 0.0124 0.0319 -0.1065 0.0667 -0.0044 -0.0264 -0.0313 -0.0176 0.0068 -0.2796 9 FE1 3d1- -0.3111 -0.0154 -0.1556 -0.0493 0.0309 0.0364 0.0296 0.0079 -0.0014 0.0797 10 FE1 3d1- 0.6605 0.1459 0.2696 0.1479 0.0959 -0.1284 -0.1207 -0.0312 0.0001 -0.1748 11 FE1 3d1- -0.0101 -0.0546 -0.0716 0.2076 -0.1268 -0.0608 0.0885 0.0292 -0.0054 0.3637 12 FE1 4f3- -0.0002 0.0001 0.0005 -0.0003 -0.0009 -0.0004 0.0014 0.0029 -0.0608 -0.0002 13 FE1 4f2- -0.0033 0.0122 -0.0001 0.0278 0.0149 -0.0096 -0.0297 -0.0067 -0.0024 0.0530 14 FE1 4f1- 0.0197 -0.0001 0.0163 0.0603 0.0032 -0.0343 -0.0513 -0.0140 -0.0007 -0.0531 15 FE2 2py -0.0118 -0.0415 0.0329 -0.0246 0.0124 0.0135 -0.0112 -0.0017 -0.0006 0.0170 16 FE2 2py -0.1093 -0.3911 0.3093 -0.2420 0.1220 0.1419 -0.1083 -0.0152 -0.0056 0.1864 17 FE2 2py 0.0912 0.3474 -0.3002 0.2749 -0.1320 -0.1663 0.1393 0.0215 0.0069 -0.2242 18 FE2 2py 0.1824 0.4481 -0.3866 -0.2273 -0.1611 -0.4498 0.2919 0.0759 0.0058 0.4043 19 FE2 2py 0.1897 0.0734 -0.1840 -0.0197 -0.0056 0.3475 -0.1300 -0.0286 -0.0016 -0.0683 20 FE2 3d2- -0.0289 -0.2505 -0.2526 0.0484 0.0401 0.0254 -0.0170 0.0038 -0.0019 0.1244 21 FE2 3d2- -0.0179 0.5444 0.5488 -0.0868 -0.0626 -0.1737 0.0330 -0.0123 0.0040 -0.2993 22 FE2 3d2- 0.0013 -0.0488 0.0830 0.0562 0.0142 0.0113 -0.0742 -0.0016 -0.0063 0.2623 23 FE2 3d1- -0.3725 0.1249 -0.1338 0.0355 0.0462 -0.0418 -0.0209 -0.0017 -0.0010 0.0650 24 FE2 3d1- 0.8052 -0.3165 0.2004 -0.1130 -0.1546 0.2854 0.0721 0.0113 0.0040 -0.1565 25 FE2 3d1- -0.0178 0.1068 0.0179 -0.2069 -0.0733 -0.1737 -0.0605 0.0023 -0.0072 0.3607 26 FE2 4f3- 0.0005 0.0000 0.0057 -0.0039 -0.0015 0.0003 0.0136 -0.0636 -0.0108 -0.0123 27 FE2 4f2- -0.0089 -0.0153 0.0096 -0.0255 0.0046 0.0359 0.0014 0.0083 0.0039 0.0420 28 FE2 4f1- -0.0023 0.0169 -0.0217 0.0474 0.0123 -0.0139 -0.0368 0.0045 0.0035 0.0114 29 H23 1s -0.0590 -0.1755 -0.0175 -0.3847 -0.0449 0.0746 0.0423 0.0087 -0.0009 0.0187 30 H23 1s -0.0414 -0.1064 0.0167 -0.2380 0.0408 -0.0198 0.0886 0.0192 0.0003 0.0285 31 O1 2py 0.0136 0.1845 0.0802 -0.0570 -0.0017 -0.0262 -0.0671 0.0296 0.0619 0.0052 32 O1 2py -0.0156 -0.3329 -0.1441 0.1630 0.0032 0.0418 0.1175 -0.0557 -0.1111 -0.0133 33 O1 2py -0.0036 -0.1657 -0.0606 0.0787 0.0996 -0.1130 -0.0343 0.1004 0.1325 0.0292 34 O1 3d2- -0.0131 -0.2006 -0.1030 0.2320 0.0810 -0.1290 -0.3555 0.2658 0.4316 0.0649 35 O1 3d1- -0.1345 0.0017 -0.1016 0.0017 -0.0473 -0.1199 -0.0463 0.4306 -0.3396 -0.7165 36 O23 1s -0.0235 0.0277 0.0132 0.5299 -0.4652 0.5174 0.5594 0.1496 0.0271 -0.0251 37 O23 1s -0.0482 -0.0804 0.0574 0.1998 -0.4416 0.5968 0.7261 0.1946 0.0378 -0.0580 38 O23 2px -0.0071 -0.1904 -0.0742 0.1848 0.0568 -0.0388 -0.0621 0.0675 0.1137 -0.0176 39 O23 2px -0.0119 0.1079 0.1059 -0.5400 -0.1312 0.1663 0.1790 -0.1063 -0.2001 0.0360 40 O23 2px -0.0239 0.0683 0.0387 -0.1012 0.0098 -0.0149 0.0172 0.2013 0.2408 0.0103 41 O23 2py 0.0200 0.0641 0.0333 0.1849 0.0960 -0.1315 -0.1673 -0.0915 -0.0763 -0.0117 42 O23 2py -0.0566 -0.5128 -0.1062 -0.5759 -0.2223 0.3839 0.4092 0.1893 0.1379 0.0230 43 O23 2py -0.0566 -0.2064 -0.0592 -0.0221 0.2152 -0.2168 0.1366 -0.0871 -0.1424 0.0797 44 O23 2pz -0.0368 0.1375 -0.3932 -0.0404 0.0291 0.0375 0.0144 0.0063 -0.0020 0.0928 45 O23 2pz -0.4018 -0.2458 0.7264 0.0609 0.0254 -0.0702 -0.0027 -0.0121 0.0077 -0.3423 46 O23 2pz -0.6022 -0.4131 1.0010 0.0110 0.1005 0.0531 -0.0187 0.0116 -0.0071 0.2664 47 O23 3d2- -0.0536 -0.1584 -0.0443 -0.6273 0.0500 -0.1333 -0.4490 -0.4683 -0.4691 0.0553 48 O23 3d1- 0.2951 0.1211 -0.4902 -0.0361 -0.2537 -0.2528 0.1530 -0.4414 0.3539 -0.2094 49 O23 3d0 0.0533 0.1965 0.0663 0.2708 0.0808 -0.2797 -0.9886 -0.2359 -0.0399 -0.0819 50 O23 3d1+ 0.3281 0.0700 -0.1654 -0.0251 -0.0887 -0.0160 -0.1756 0.7813 -0.6190 0.6377 51 O23 3d2+ 0.0143 -0.1484 -0.0943 0.6314 0.0605 -0.0554 0.1885 -0.5760 -0.7742 0.0548 52 N12 1s 0.0461 0.0169 -0.0394 -0.0147 0.2425 0.0204 0.0240 0.0048 0.0009 -0.0125 53 N12 2px -0.0669 0.0214 0.0776 0.0129 -0.3772 -0.0281 -0.0532 -0.0100 -0.0035 0.0398 54 N12 2px 0.1700 0.1659 0.0282 -0.0122 0.6675 0.0576 0.1443 0.0641 -0.0779 0.0482 55 N12 2py -0.0880 0.0052 0.1586 0.0293 -0.6626 -0.0543 -0.0942 -0.0194 -0.0032 0.0293 56 N12 2py 0.3301 0.2986 0.0488 -0.0026 1.2044 0.0931 0.1681 0.0187 0.0536 -0.1000 57 N12 2pz -0.0590 -0.0059 0.1439 0.0372 -0.5408 -0.0508 -0.0760 -0.0158 -0.0026 0.0164 58 N12 2pz 0.2560 0.2589 0.0469 -0.0585 1.0029 0.0870 0.0906 0.0128 0.0085 -0.2565 59 N3 2py 0.0128 -0.0145 0.0101 0.0015 -0.0037 -0.0024 -0.0012 -0.0001 0.0000 -0.0183 60 N3 2py 0.0160 0.0071 -0.0006 0.0054 0.0256 -0.0023 -0.0476 0.0029 -0.0456 -0.0942 61 N45 1s -0.0018 -0.0478 0.0479 -0.0201 0.0092 -0.2354 0.0721 0.0169 0.0015 0.0421 62 N45 2px -0.0149 0.1355 -0.0597 0.0204 -0.0188 0.3394 -0.1181 -0.0302 -0.0023 -0.0773 63 N45 2px -0.1430 0.0994 0.0683 -0.0221 0.0431 -0.6613 0.3195 -0.0202 0.0152 0.0324 64 N45 2py -0.0657 0.2199 -0.1374 0.0415 -0.0287 0.5939 -0.2102 -0.0504 -0.0045 -0.1083 65 N45 2py -0.2620 0.1786 0.1514 -0.0363 0.0666 -1.2781 0.4296 0.1491 0.0069 0.2459 66 N45 2pz 0.0625 -0.1794 0.1338 -0.0437 0.0183 -0.5002 0.1768 0.0420 0.0038 0.0858 67 N45 2pz 0.2085 -0.1843 -0.1234 0.0868 -0.0180 0.9709 -0.2736 -0.0695 -0.0036 -0.3434 68 N6 2py -0.0196 -0.0077 -0.0175 0.0025 0.0022 0.0070 -0.0037 -0.0006 -0.0001 0.0122 69 N6 2py -0.0067 0.0066 0.0114 0.0002 -0.0041 -0.0458 -0.0344 -0.0537 0.0007 0.0945 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0023 0.0023 0.0022 0.0021 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0176 -0.0430 -0.0347 0.0443 0.0213 -0.0145 0.0064 0.0186 -0.0010 -0.0139 2 FE1 2py 0.1912 -0.4888 -0.3964 0.5386 0.2589 -0.1706 0.0753 0.2302 -0.0076 -0.2051 3 FE1 2py -0.2418 0.6043 0.4868 -0.6891 -0.3451 0.2439 -0.1080 -0.3157 0.0199 0.3880 4 FE1 2py 0.1255 -0.1076 -0.0246 0.5422 0.0618 -0.4456 0.2045 0.3168 -0.1639 -1.5695 5 FE1 2py 0.0977 -0.0281 -0.0087 0.0890 -0.0364 -0.0275 0.0154 -0.0197 -0.0133 -0.0622 6 FE1 3d2- 0.1500 0.0975 0.0642 -0.0512 -0.0044 0.0264 -0.0113 -0.0427 -0.0141 -0.1246 7 FE1 3d2- -0.3578 -0.3058 -0.2118 0.1483 0.0552 -0.0607 0.0255 0.1181 0.0463 0.5046 8 FE1 3d2- 0.1924 0.1456 0.0836 -0.0573 -0.0282 0.1385 -0.0651 -0.0851 0.0540 -0.1622 9 FE1 3d1- -0.0959 0.0415 0.0304 -0.0490 -0.0274 -0.0140 0.0068 0.0129 -0.0084 -0.2064 10 FE1 3d1- 0.2281 -0.1988 -0.1552 0.1440 0.1331 0.0507 -0.0246 -0.0283 0.0327 0.8268 11 FE1 3d1- -0.1296 -0.1016 -0.1432 -0.0713 0.0144 0.0904 -0.0383 0.0154 0.0462 -0.5255 12 FE1 4f3- 0.0004 -0.0057 -0.0001 -0.0001 -0.0011 0.4107 0.9086 -0.0001 0.0039 0.0000 13 FE1 4f2- -0.0798 -0.1671 -0.1310 0.1784 0.1502 0.6250 -0.2833 -0.6171 -0.0312 -0.1136 14 FE1 4f1- 0.1001 -0.4062 -0.5019 -0.5654 -0.4704 0.0051 -0.0054 -0.0320 -0.0022 -0.0461 15 FE2 2py 0.0202 -0.0125 -0.0137 -0.0391 0.0677 0.0056 -0.0026 0.0122 0.0030 0.0117 16 FE2 2py 0.2212 -0.1359 -0.1547 -0.4599 0.8019 0.0710 -0.0326 0.1589 0.0542 0.1698 17 FE2 2py -0.2780 0.1682 0.2033 0.5720 -1.0083 -0.1156 0.0530 -0.2205 -0.1089 -0.3038 18 FE2 2py 0.2153 0.0771 -0.1109 -0.4074 0.4274 0.3820 -0.1742 0.2046 0.4328 0.9637 19 FE2 2py 0.0845 0.0221 -0.0061 -0.0849 0.0249 0.0201 -0.0123 -0.0135 -0.0053 0.0704 20 FE2 3d2- 0.1926 0.0426 -0.0163 0.0773 -0.0906 0.0025 -0.0005 -0.0271 -0.0122 0.0617 21 FE2 3d2- -0.4685 -0.1450 0.0218 -0.2177 0.2991 -0.0222 0.0075 0.0816 0.0214 -0.2110 22 FE2 3d2- 0.2868 0.0931 -0.0186 0.1396 -0.1081 -0.0772 0.0439 -0.0286 -0.1379 -0.3491 23 FE2 3d1- 0.1150 -0.0062 -0.0311 -0.0382 0.0674 -0.0143 0.0065 0.0021 -0.0341 -0.0924 24 FE2 3d1- -0.2821 0.0748 0.1117 0.1251 -0.2804 0.0662 -0.0298 -0.0175 0.1291 0.3427 25 FE2 3d1- 0.2525 0.0441 -0.1004 -0.0341 -0.0233 0.1172 -0.0482 0.0070 0.0510 -0.1302 26 FE2 4f3- -0.0600 0.3306 -0.3908 0.0249 0.1140 -0.3885 0.1748 -0.4640 0.5626 -0.0190 27 FE2 4f2- 0.1033 -0.1760 0.2314 0.0173 -0.1321 0.3046 -0.1421 0.3020 0.7956 -0.0959 28 FE2 4f1- 0.1050 -0.5570 0.5533 -0.0777 0.0550 -0.3623 0.1604 -0.4245 0.0707 0.0295 29 H23 1s -0.1505 0.0306 0.0587 -0.0368 -0.1253 0.0066 -0.0028 -0.0526 -0.0064 -0.0643 30 H23 1s -0.1065 0.1577 0.0379 0.1250 0.0913 0.0229 -0.0076 0.2057 0.0918 0.3427 31 O1 2py -0.0849 -0.0254 -0.0207 0.0053 0.0535 -0.0064 0.0135 0.0451 0.0232 -0.0264 32 O1 2py 0.1706 0.0449 0.0390 -0.0222 -0.1188 0.0148 -0.0195 -0.1145 -0.0508 0.0840 33 O1 2py -0.3184 -0.0855 -0.0020 -0.0430 0.0111 -0.0050 -0.0338 -0.0123 -0.0373 0.1834 34 O1 3d2- -0.6012 -0.0854 -0.0122 -0.0108 0.0586 -0.0385 0.0498 0.1283 0.0907 -0.0376 35 O1 3d1- -0.0746 0.0726 0.0689 -0.1524 0.0807 0.0792 -0.0625 -0.0413 0.0678 0.1413 36 O23 1s 0.3400 0.5145 0.3462 -0.0090 -0.5578 0.0563 -0.0217 -0.1179 0.0683 -0.4711 37 O23 1s 0.5686 0.6766 0.4469 -0.0031 -0.6395 0.0355 -0.0115 -0.0156 0.1766 -0.7906 38 O23 2px 0.0915 -0.0363 -0.0479 -0.0043 0.0480 -0.0051 0.0198 -0.0388 -0.0242 -0.0035 39 O23 2px -0.2223 0.2029 0.1666 0.0318 -0.1727 0.0193 -0.0277 0.1142 0.0940 -0.1508 40 O23 2px 0.1638 0.1535 0.0867 0.0527 -0.1126 0.0201 -0.0631 0.0054 -0.0398 -0.2964 41 O23 2py -0.0006 -0.1385 -0.0973 -0.0021 0.1920 -0.0201 -0.0016 0.0517 -0.0206 -0.0505 42 O23 2py -0.0604 0.4738 0.3308 0.0211 -0.5438 0.0570 -0.0109 -0.0674 0.0873 -0.1102 43 O23 2py -0.3551 0.1371 0.0990 -0.0107 -0.1372 0.0530 0.0139 -0.0848 -0.0280 -0.1176 44 O23 2pz 0.0195 -0.0325 -0.0762 0.0623 -0.0792 0.0772 -0.0343 -0.0003 0.0808 0.2859 45 O23 2pz -0.0460 0.1170 0.2191 -0.1345 0.1766 -0.3099 0.1393 0.0287 -0.3068 -1.3219 46 O23 2pz 0.0442 -0.1557 -0.1128 0.4512 -0.1892 -0.1890 0.1010 0.0200 -0.1422 -1.2620 47 O23 3d2- -0.3956 0.1116 0.2049 -0.0731 -0.3491 -0.0009 -0.0327 -0.0864 -0.0075 -0.1609 48 O23 3d1- -0.0233 0.2996 0.2839 -0.7058 0.3732 0.1248 -0.0255 -0.0319 -0.0382 -0.6382 49 O23 3d0 0.5351 0.2696 0.0707 0.1087 -0.0417 0.0380 -0.0160 0.0404 0.0184 -0.0425 50 O23 3d1+ 0.0516 0.1282 0.0383 -0.2315 0.1345 -0.0893 -0.0078 -0.0114 -0.0477 -0.5370 51 O23 3d2+ -0.4337 -0.2147 -0.0804 0.0337 0.2553 -0.0529 -0.0339 0.2420 0.0596 0.0499 52 N12 1s -0.0032 0.0345 0.0288 -0.0356 -0.0179 0.0061 -0.0027 -0.0159 -0.0025 0.0203 53 N12 2px -0.0200 -0.0831 -0.0597 0.0787 0.0362 -0.0189 0.0109 0.0352 0.0040 -0.0563 54 N12 2px -0.0681 -0.0279 -0.0233 0.0257 0.0290 -0.0313 0.0584 0.0495 -0.0186 -0.0726 55 N12 2py 0.0130 -0.1436 -0.1089 0.1516 0.0730 -0.0484 0.0191 0.0706 0.0031 -0.1650 56 N12 2py 0.0132 0.0336 0.0243 0.0245 -0.0211 -0.0358 -0.0047 0.0082 -0.0181 0.1246 57 N12 2pz 0.0235 -0.1123 -0.0865 0.1043 0.0541 -0.0258 0.0107 0.0437 0.0059 -0.1030 58 N12 2pz 0.0575 0.0350 0.0419 0.0074 -0.0135 -0.0522 0.0216 0.0261 -0.0131 -0.0026 59 N3 2py 0.0216 0.0003 -0.0013 0.0060 0.0045 -0.0051 0.0041 0.0057 -0.0032 -0.0186 60 N3 2py 0.0639 0.0427 0.0331 -0.0136 -0.0341 0.0354 0.0077 -0.0373 0.0066 0.1418 61 N45 1s 0.0109 0.0055 0.0052 0.0212 -0.0402 0.0008 -0.0007 -0.0088 0.0044 0.0127 62 N45 2px -0.0446 -0.0209 -0.0158 -0.0575 0.0929 -0.0004 -0.0010 0.0204 -0.0032 -0.0025 63 N45 2px -0.0709 -0.0074 -0.0132 -0.0438 0.0740 0.0246 -0.0144 0.0230 0.0975 0.1623 64 N45 2py -0.0243 -0.0324 -0.0322 -0.1060 0.1773 0.0136 -0.0051 0.0449 0.0049 0.0303 65 N45 2py 0.0825 0.0206 0.0099 -0.0378 0.0275 0.0543 -0.0262 0.0322 0.0447 0.0353 66 N45 2pz 0.0084 0.0301 0.0262 0.0770 -0.1331 0.0027 -0.0012 -0.0273 0.0050 -0.0098 67 N45 2pz -0.1553 0.0008 0.0353 0.0424 -0.0622 -0.0515 0.0211 -0.0353 -0.0815 -0.1159 68 N6 2py 0.0263 0.0028 -0.0039 -0.0033 0.0087 0.0044 -0.0029 0.0025 0.0158 0.0165 69 N6 2py 0.1001 0.0351 -0.0062 0.0181 -0.0419 -0.0164 0.0097 -0.0317 -0.0101 -0.1227 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0012 -0.0043 -0.0031 0.0035 0.0001 -0.0012 -0.0016 -0.0022 0.0012 0.0009 2 FE1 2py -0.0022 -0.0586 -0.0438 0.0383 0.0379 -0.0423 -0.0479 -0.0647 0.0434 -0.0142 3 FE1 2py 0.0036 0.0953 0.1442 -0.0575 -0.0619 0.0854 0.0939 0.1333 -0.0862 0.0140 4 FE1 2py -0.1551 0.4110 -1.7299 -0.1117 0.1019 -0.4846 -0.0014 -0.1854 0.0562 0.1573 5 FE1 2py 0.0411 -0.0825 0.0937 0.0525 0.0235 -0.1330 0.0363 0.0357 -0.0114 -0.0339 6 FE1 3d2- -0.0375 -0.0102 0.0092 -0.0396 -0.0209 -0.0849 0.0154 0.0226 -0.0130 -0.0205 7 FE1 3d2- 0.1924 -0.0466 0.0777 0.2219 0.0776 0.3475 -0.1010 -0.1314 0.0862 0.0670 8 FE1 3d2- -0.6641 -0.1435 0.6068 -0.4270 -0.2486 -1.0226 0.2424 0.3664 -0.2239 -0.0395 9 FE1 3d1- -0.0894 0.0474 -0.0669 -0.0440 0.0045 0.0589 0.0109 0.0148 -0.0142 0.0219 10 FE1 3d1- 0.3820 -0.3424 0.4112 0.2888 0.0006 -0.2117 -0.1159 -0.1432 0.1189 -0.0931 11 FE1 3d1- -0.4278 0.0359 0.9785 -0.1710 -0.0850 1.2487 0.1273 0.4119 -0.2120 -0.2333 12 FE1 4f3- 0.0004 -0.0014 0.0009 -0.0001 0.0026 0.0020 0.0202 -0.0010 0.0172 -0.0047 13 FE1 4f2- -0.0104 0.0582 -0.1232 -0.0295 0.0380 0.0071 0.0016 -0.0087 0.0002 -0.0040 14 FE1 4f1- -0.0154 0.0746 -0.0716 -0.0593 -0.0133 -0.0390 0.0058 -0.0012 -0.0001 0.0072 15 FE2 2py -0.0089 -0.0029 0.0055 -0.0007 -0.0003 0.0013 -0.0016 -0.0014 0.0013 0.0038 16 FE2 2py -0.1698 -0.0550 0.0536 -0.0273 0.0193 0.0723 -0.0413 -0.0296 0.0273 -0.0863 17 FE2 2py 0.3159 0.0670 -0.1322 0.0949 -0.0309 -0.1446 0.0872 0.0630 -0.0587 0.1535 18 FE2 2py -1.3690 0.6656 0.8886 -1.1095 0.1656 0.5760 -0.0933 0.1263 0.0012 -0.4638 19 FE2 2py 0.0370 -0.1655 -0.0317 0.0411 0.0857 0.1467 0.0504 0.1376 -0.1006 -0.4084 20 FE2 3d2- -0.1044 -0.0099 -0.0338 -0.0185 -0.0864 0.0519 0.0108 0.0288 -0.0151 -0.0104 21 FE2 3d2- 0.4524 -0.0579 0.1282 0.1634 0.3491 -0.2126 -0.0670 -0.1470 0.0836 0.0038 22 FE2 3d2- -0.3923 -0.2910 -0.6406 -0.0793 -1.2779 0.6386 0.2340 0.3852 -0.2799 0.3395 23 FE2 3d1- 0.2221 -0.0583 0.0137 0.0316 -0.0313 0.0422 -0.0133 -0.0059 0.0072 -0.0302 24 FE2 3d1- -0.8941 0.3965 -0.0645 -0.2596 0.1176 -0.1706 0.1046 0.0973 -0.0756 0.1272 25 FE2 3d1- 0.5361 0.1888 0.8794 -0.8089 -0.6564 1.2346 -0.3113 -0.1323 0.1455 0.1270 26 FE2 4f3- 0.0141 -0.0062 -0.0080 0.0045 -0.0086 0.0010 -0.0099 -0.0054 -0.0229 -0.0079 27 FE2 4f2- 0.1118 -0.0948 -0.0474 0.0849 -0.0565 -0.0115 0.0080 0.0075 -0.0148 -0.0034 28 FE2 4f1- -0.0489 0.0788 0.0024 -0.0766 -0.0189 0.0228 -0.0002 0.0080 -0.0023 0.0003 29 H23 1s 0.0117 1.4327 0.2078 1.0862 -0.3170 -0.0637 0.3166 0.3774 -0.2391 -0.1485 30 H23 1s 0.7832 1.0159 -1.0581 -2.6875 0.3625 -0.1364 0.5982 0.7548 -0.5674 0.5977 31 O1 2py -0.0662 0.0437 -0.0162 -0.0741 -0.2577 -0.0338 -0.0992 0.0265 0.1116 0.2200 32 O1 2py 0.1962 -0.1583 0.0882 0.2775 0.6663 0.0879 0.2472 -0.0370 -0.2766 -0.6417 33 O1 2py 0.3857 0.1427 0.0940 0.3106 0.0620 0.0343 -0.3321 0.0420 0.5041 0.6714 34 O1 3d2- -0.1007 0.0743 -0.0632 -0.1012 0.0409 0.0315 -0.0218 -0.0748 0.0043 0.0100 35 O1 3d1- -0.0514 0.0045 0.0412 -0.0218 -0.0455 0.1028 0.0233 0.0105 0.0298 0.0031 36 O23 1s -1.2147 0.3121 -0.3082 -0.2762 0.0280 0.1949 -0.6016 -0.7688 0.5176 0.1078 37 O23 1s -1.9341 0.6283 -0.5593 -0.3142 0.1073 0.4345 -1.3770 -1.7783 1.2030 0.1519 38 O23 2px 0.0606 -0.3311 0.1405 0.3665 0.2605 0.0316 -0.1682 0.0809 0.1896 -0.2995 39 O23 2px -0.4217 1.3501 -0.5626 -1.1601 -0.7410 -0.1142 0.5152 -0.0503 -0.5609 0.9109 40 O23 2px -0.5069 0.1138 -0.2617 -0.4513 -0.0457 -0.1559 -0.0201 1.1536 0.2382 -0.8025 41 O23 2py -0.0463 -0.4720 0.2684 0.4555 -0.2253 0.0158 -0.1668 -0.3574 0.1152 0.0716 42 O23 2py -0.2993 1.9942 -0.9353 -1.3819 0.4350 -0.0790 0.6315 1.1392 -0.4765 -0.1190 43 O23 2py -0.1605 0.5255 -0.0344 -0.2808 -0.7372 -0.1794 0.3862 -0.0972 -0.5288 1.1083 44 O23 2pz -0.2011 0.1376 0.5419 -0.1703 0.0268 0.0484 -0.0610 -0.0217 0.0461 0.0675 45 O23 2pz 0.7464 -0.3734 -1.8598 0.5604 -0.0444 -0.2802 0.1848 0.0300 -0.1363 -0.1452 46 O23 2pz 0.3901 0.2751 0.5896 -0.1600 -0.7057 0.9854 -0.2206 -0.2001 0.2260 0.9970 47 O23 3d2- -0.4758 -0.6033 -0.1100 -0.3396 0.1900 0.0524 -0.1144 -0.0880 0.0953 -0.0385 48 O23 3d1- 0.2517 0.0130 -0.0549 -0.0122 0.0026 -0.0304 -0.0320 -0.0130 -0.0282 0.0445 49 O23 3d0 -0.1088 0.6165 -0.0591 0.0905 0.0563 -0.0028 0.0979 0.1214 -0.0719 -0.1225 50 O23 3d1+ 0.2044 -0.0042 -0.0737 0.0171 0.0555 -0.1287 0.0578 -0.0094 0.0604 0.0252 51 O23 3d2+ 0.1608 0.4303 -0.0208 0.0816 -0.0263 0.0056 -0.0073 0.0577 0.0335 -0.0155 52 N12 1s 0.0322 0.0037 0.0017 0.0214 0.0204 0.0167 -0.0098 -0.0017 -0.0011 -0.0020 53 N12 2px -0.0594 -0.0188 0.1607 -0.0822 -0.1491 -0.4639 -0.5227 0.4165 -0.2403 -0.1858 54 N12 2px 0.1305 0.0946 -0.2501 0.0763 0.0335 0.1161 -0.5580 0.1474 -0.1639 -0.2292 55 N12 2py -0.0992 0.0267 -0.1201 -0.0452 -0.0941 -0.1510 0.2472 -0.3596 0.2621 -0.1857 56 N12 2py 0.1717 0.0675 -0.3969 0.1174 -0.0349 -0.0592 0.0717 -0.4860 0.3824 -0.1070 57 N12 2pz -0.0827 -0.0929 0.2742 0.0379 0.1493 0.5019 0.1421 0.3058 -0.2464 0.3259 58 N12 2pz 0.1423 0.0047 -0.2416 0.0813 0.2067 -0.0973 0.0086 -0.0527 -0.0339 0.4162 59 N3 2py 0.0095 0.0519 -0.2675 0.0750 0.1110 0.1987 -0.4641 -0.0205 0.0028 0.1864 60 N3 2py -0.0206 -0.0132 -0.0615 0.0201 -0.0384 -0.2216 -0.3591 -0.0377 -0.0312 0.2722 61 N45 1s 0.0282 0.0035 0.0073 0.0219 0.0309 -0.0077 0.0045 0.0017 0.0024 0.0092 62 N45 2px -0.0361 -0.0748 -0.1483 0.0256 -0.2982 0.1781 0.1094 0.5086 0.5090 -0.2065 63 N45 2px -0.0417 0.1244 0.1478 0.0008 0.3412 -0.1662 0.0286 0.2271 0.5367 -0.3060 64 N45 2py -0.1393 0.0437 0.0617 -0.1093 -0.1120 0.1224 -0.1577 -0.3048 -0.2221 -0.2816 65 N45 2py 0.1188 0.1617 0.3612 -0.2249 0.1215 0.1087 -0.2935 -0.4021 -0.0437 -0.2521 66 N45 2pz 0.0847 0.1432 0.1873 -0.2372 -0.2101 0.3280 -0.2224 -0.1483 0.1853 -0.4463 67 N45 2pz -0.0051 -0.0708 -0.2016 0.1463 0.0445 -0.2329 -0.0049 0.0410 0.0083 -0.5755 68 N6 2py -0.0378 0.0782 0.1384 -0.0626 0.2194 -0.0926 -0.0679 0.0055 0.4260 0.2246 69 N6 2py 0.0924 -0.0396 0.0403 -0.1001 -0.2331 0.1914 -0.0160 0.0541 0.2965 0.3060 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py 0.0009 -0.0054 -0.0034 0.0089 -0.0067 -0.0037 -0.0070 -0.0036 -0.0315 -0.0202 2 FE1 2py -0.0196 0.1192 0.0543 -0.2032 0.0638 0.0138 0.0003 -0.0041 0.0061 0.0105 3 FE1 2py 0.0363 -0.2263 -0.1115 0.4729 -0.1459 -0.0328 -0.0084 0.0029 -0.0402 -0.0525 4 FE1 2py -0.2121 0.8919 0.9648 -2.1901 0.9887 -0.0949 -0.0471 -0.1927 0.1644 0.4873 5 FE1 2py -0.1413 0.6402 0.1760 -0.5331 0.4662 -0.5010 0.2455 0.4846 0.2144 -0.2514 6 FE1 3d2- 0.0124 -0.0264 -0.0018 -0.0294 -0.0482 -0.0614 0.0025 0.0055 0.0174 -0.0015 7 FE1 3d2- -0.0649 0.1597 -0.0121 0.1723 0.2698 0.3734 -0.0171 -0.0433 -0.0935 0.0083 8 FE1 3d2- 0.1532 -0.4470 0.2493 0.0280 -2.1532 -2.2459 0.0033 0.2176 -0.0078 -0.2075 9 FE1 3d1- 0.0024 -0.0254 -0.0084 0.0099 0.0279 0.0359 0.0085 0.0171 0.0120 -0.0068 10 FE1 3d1- -0.0219 0.1596 0.0322 -0.0203 -0.1895 -0.1575 -0.0486 -0.0986 -0.0842 0.0266 11 FE1 3d1- 0.0096 -0.0692 -0.9909 2.0585 1.2006 0.9824 0.0845 0.0441 0.4489 -0.3735 12 FE1 4f3- -0.0234 -0.0076 -0.0015 -0.0021 -0.0019 -0.0007 0.0210 -0.0057 -0.0024 0.0018 13 FE1 4f2- 0.0105 -0.0107 -0.0052 -0.0706 0.0164 0.0055 0.0023 0.0078 -0.0100 0.0065 14 FE1 4f1- -0.0024 0.0060 0.0089 -0.0471 -0.0028 0.0026 -0.0047 -0.0169 0.0094 0.0105 15 FE2 2py -0.0023 0.0055 0.0111 -0.0010 0.0107 -0.0046 -0.0040 0.0013 -0.0363 -0.0021 16 FE2 2py 0.0519 -0.0753 -0.2018 0.0116 -0.0867 0.0119 0.0021 -0.0042 0.0066 -0.0107 17 FE2 2py -0.1000 0.1369 0.4531 -0.0184 0.2039 -0.0236 -0.0111 0.0073 -0.0497 0.0322 18 FE2 2py 0.4054 -0.6321 -2.0560 0.6293 -1.1217 -0.1376 0.0054 -0.1729 0.2834 -0.3782 19 FE2 2py 0.2765 -0.4567 -0.5929 0.0826 -0.3926 -0.4870 -0.0104 0.2565 -0.1716 0.3212 20 FE2 3d2- -0.0064 0.0339 -0.0251 -0.0097 0.0480 -0.0543 0.0019 0.0049 0.0114 0.0119 21 FE2 3d2- 0.0392 -0.1702 0.1452 0.0332 -0.2700 0.3322 -0.0113 -0.0381 -0.0598 -0.0675 22 FE2 3d2- -0.1530 0.3297 -0.3117 0.0051 2.2365 -1.7804 0.0137 0.3126 -0.1856 0.2625 23 FE2 3d1- 0.0102 -0.0120 -0.0215 0.0024 0.0274 -0.0172 -0.0026 -0.0103 -0.0048 -0.0162 24 FE2 3d1- -0.0604 0.1027 0.1087 0.0132 -0.1770 0.0650 0.0169 0.0599 0.0515 0.0891 25 FE2 3d1- 0.1517 -0.0576 -2.2632 0.4743 0.9240 -0.6620 0.0417 0.1455 -0.3593 -0.5976 26 FE2 4f3- -0.0252 -0.0077 0.0006 -0.0001 0.0001 -0.0001 -0.0197 0.0069 0.0043 -0.0013 27 FE2 4f2- -0.0060 -0.0229 0.0542 0.0134 0.0213 0.0018 -0.0061 -0.0106 0.0092 0.0079 28 FE2 4f1- 0.0001 0.0024 -0.0343 -0.0002 -0.0076 0.0041 -0.0014 -0.0116 0.0119 -0.0068 29 H23 1s 0.0272 -0.1470 0.0444 0.1469 0.0457 -0.6577 0.2100 0.5702 0.2035 0.1224 30 H23 1s -0.1520 0.2558 0.4682 0.3606 0.0174 0.8256 -0.9700 -2.4843 -0.7820 -0.4701 31 O1 2py -0.2346 -0.1159 -0.0436 -0.0616 -0.0482 0.0239 0.0075 0.0323 -0.0162 -0.0017 32 O1 2py 0.6262 0.3208 0.2016 0.2917 0.1656 0.0787 -0.0335 -0.1542 0.1149 0.0146 33 O1 2py -1.5584 -0.6209 0.4194 0.5095 -0.1683 2.2599 -0.0365 -0.2169 -0.1563 -0.0776 34 O1 3d2- 0.1179 0.0455 -0.1170 -0.1575 -0.0048 -0.1010 0.0091 0.0246 -0.0185 -0.0010 35 O1 3d1- 0.0001 0.0137 -0.0962 0.0611 0.1190 0.0025 0.0462 -0.0126 -0.0122 0.0064 36 O23 1s 0.1113 0.0320 -1.0011 -1.3614 -0.2168 0.5232 0.0669 0.0438 -0.0260 -0.0137 37 O23 1s 0.2813 0.0783 -2.3904 -3.2880 -0.4839 1.0869 0.2993 0.4550 -0.0206 0.0200 38 O23 2px -0.2840 -0.0250 -0.0187 0.0193 0.0362 0.0280 -0.0212 -0.0543 0.0097 -0.0058 39 O23 2px 0.7771 0.0553 -0.0718 -0.2707 -0.1358 -0.3270 0.0539 0.1589 -0.0869 0.0076 40 O23 2px -2.1339 -0.3426 -0.3517 -0.2285 0.1230 -2.0687 -0.5132 -1.2109 -0.1925 -0.1675 41 O23 2py 0.1823 0.0166 -0.0201 -0.0495 -0.0294 0.1301 -0.0049 -0.0333 -0.0144 -0.0109 42 O23 2py -0.4922 -0.0542 -0.0062 -0.0055 0.0835 -0.5097 -0.0215 -0.0066 0.0778 0.0347 43 O23 2py 1.0489 0.1717 1.0038 0.9797 -0.0753 1.2189 -1.0276 -2.6933 -0.6652 -0.4374 44 O23 2pz -0.1188 0.4170 -0.1046 0.1501 -0.0871 -0.0242 0.0049 0.0076 0.0121 -0.0315 45 O23 2pz 0.3192 -1.1954 0.6829 -0.8465 0.5203 0.1142 -0.0293 -0.0228 -0.0576 0.2125 46 O23 2pz -1.2838 4.0189 0.2192 -0.0487 3.7163 0.1627 0.1676 0.1973 0.1412 0.0877 47 O23 3d2- -0.0855 0.0163 -0.0540 -0.0713 0.0043 0.1049 0.0056 0.0046 0.0285 0.0072 48 O23 3d1- -0.0498 0.1408 0.0935 -0.0879 0.1330 0.0013 -0.0383 0.0280 0.0150 -0.0041 49 O23 3d0 0.0174 0.0140 -0.0133 -0.0045 0.0026 0.1048 0.0105 -0.0103 0.0847 0.0198 50 O23 3d1+ -0.0187 0.0635 0.1688 -0.1237 -0.0634 -0.0052 0.0844 -0.0240 0.0021 0.0028 51 O23 3d2+ -0.1482 -0.0420 -0.1380 -0.1574 -0.0102 -0.1902 0.0066 0.0325 -0.0373 -0.0058 52 N12 1s 0.0089 -0.0194 -0.0427 0.0847 -0.0041 -0.0315 -0.3386 -0.5921 -0.9129 0.6722 53 N12 2px 0.2426 -0.0264 -0.1045 -0.0198 0.3020 0.1646 0.5754 0.0610 -0.3595 0.0084 54 N12 2px 0.3127 0.1047 -0.2215 0.0109 0.8899 0.8131 -0.8865 -0.2341 0.5084 0.0784 55 N12 2py -0.1315 0.0921 -0.1184 0.4784 -0.0265 -0.1516 -0.3098 0.1430 -0.1192 -0.0153 56 N12 2py -0.2313 0.2995 0.0246 -0.0901 0.2002 0.0524 0.3663 -0.3881 0.0194 0.2283 57 N12 2pz -0.0007 -0.1377 0.1826 -0.3608 -0.1936 -0.0565 -0.1197 -0.3692 0.1809 0.1999 58 N12 2pz 0.0190 -0.2305 0.4107 -0.9356 -0.6469 -0.1641 0.0750 0.3852 -0.4984 -0.1146 59 N3 2py 0.0583 0.1505 0.0620 0.3252 -0.2555 -0.2209 0.3018 -0.1972 0.1592 0.0476 60 N3 2py 0.0763 0.1869 0.2370 -0.0072 -0.6459 -0.6473 -0.4323 0.3606 -0.2979 -0.0605 61 N45 1s -0.0093 0.0298 0.0696 -0.0200 0.0367 -0.0368 -0.0789 -0.3943 -0.4178 -1.2359 62 N45 2px 0.2948 0.2815 0.1117 -0.0586 -0.2964 0.1270 -0.4146 0.4250 -0.2609 -0.1239 63 N45 2px 0.3455 0.2269 0.2323 -0.0752 -0.8875 0.6209 0.5933 -0.7928 0.4646 0.0731 64 N45 2py -0.1474 -0.2280 0.5076 -0.0388 0.1365 -0.1723 0.2701 -0.0715 -0.1652 -0.0726 65 N45 2py -0.0545 -0.3732 -0.0929 0.0133 -0.2184 0.0730 -0.4047 0.0065 0.2200 -0.1737 66 N45 2pz 0.0643 -0.1226 0.4710 -0.0874 -0.1092 0.0170 0.0688 0.3456 -0.3151 0.1688 67 N45 2pz 0.0584 -0.1630 1.0345 -0.1709 -0.4667 0.0421 -0.1108 -0.4636 0.5700 0.0504 68 N6 2py 0.2150 -0.2521 0.1915 0.0455 0.3463 -0.1791 -0.2796 -0.0639 0.2735 0.0145 69 N6 2py 0.2273 -0.2792 -0.1991 0.0908 0.6692 -0.5056 0.4103 0.1761 -0.4836 -0.0588 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0170 -0.0407 0.0196 0.1086 0.0095 0.4690 1.0485 -0.3755 -0.2906 2 FE1 2py 0.0009 -0.0054 0.0031 0.0261 -0.0029 0.3177 0.7208 -0.2580 -0.2173 3 FE1 2py 0.0206 -0.0403 0.0181 0.0816 0.0262 -0.1818 -0.4307 0.1488 0.1637 4 FE1 2py -0.0135 -0.0923 -0.0731 -0.6357 -0.1127 -0.3304 0.3029 -0.5981 -0.5541 5 FE1 2py -0.0812 0.2511 -0.1480 -0.0646 0.0414 1.2888 -0.4742 1.9644 -2.6904 6 FE1 3d2- 0.0004 0.0019 0.0005 -0.0054 0.0018 0.0009 -0.0013 0.0015 -0.0030 7 FE1 3d2- -0.0117 0.0138 -0.0275 0.0432 -0.0203 0.0053 0.0078 -0.0093 0.0139 8 FE1 3d2- 0.2823 -0.6493 1.3767 0.0031 0.4803 -0.3722 -0.0105 -0.4411 0.6372 9 FE1 3d1- 0.0019 0.0001 -0.0042 -0.0028 -0.0018 -0.0009 0.0006 0.0048 -0.0019 10 FE1 3d1- -0.0161 0.0113 0.0666 0.0249 0.0200 0.0184 0.0019 -0.0242 0.0205 11 FE1 3d1- 0.0871 -0.0278 -1.1632 0.7154 -0.1692 -0.1649 -0.0874 -0.3048 0.6083 12 FE1 4f3- -0.0163 -0.0077 0.0000 -0.0004 -0.0002 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0031 0.0070 0.0081 -0.0051 -0.0020 -0.0023 0.0036 -0.0021 0.0032 14 FE1 4f1- -0.0022 0.0012 -0.0095 0.0024 -0.0006 -0.0035 0.0005 -0.0012 -0.0004 15 FE2 2py 0.0102 -0.0294 -0.0136 -0.0622 0.0962 0.9636 -0.5531 -0.5131 0.2157 16 FE2 2py 0.0038 -0.0064 -0.0049 -0.0190 0.0243 0.6580 -0.3834 -0.3573 0.1642 17 FE2 2py 0.0046 -0.0253 -0.0061 -0.0333 0.0714 -0.3851 0.2348 0.2173 -0.1302 18 FE2 2py 0.1179 -0.2038 0.0003 0.3050 -0.5111 -0.1085 -0.3879 -0.7187 0.3627 19 FE2 2py 0.0733 0.0096 0.1356 0.1319 -0.2543 0.6962 0.9273 1.3083 3.1195 20 FE2 3d2- 0.0018 -0.0009 -0.0027 0.0057 -0.0025 -0.0010 0.0015 -0.0003 0.0046 21 FE2 3d2- -0.0187 0.0253 0.0319 -0.0437 0.0049 0.0157 -0.0031 0.0037 -0.0228 22 FE2 3d2- 0.2666 -0.6113 -1.1929 0.4186 0.5351 -0.3308 -0.1806 -0.3231 -0.7289 23 FE2 3d1- -0.0032 0.0041 -0.0053 -0.0005 0.0064 0.0011 0.0013 -0.0021 -0.0057 24 FE2 3d1- 0.0188 -0.0257 0.0676 -0.0025 -0.0419 -0.0181 -0.0107 0.0095 0.0334 25 FE2 3d1- 0.0785 -0.0502 -1.0938 0.6938 -0.2480 0.1239 -0.0212 0.1022 0.6831 26 FE2 4f3- -0.0196 -0.0082 0.0011 0.0000 -0.0009 0.0000 0.0000 -0.0004 0.0005 27 FE2 4f2- -0.0003 -0.0064 0.0076 -0.0015 0.0013 0.0004 0.0034 0.0017 0.0032 28 FE2 4f1- -0.0009 0.0009 0.0062 -0.0022 0.0002 -0.0010 -0.0027 -0.0012 0.0006 29 H23 1s -0.2031 0.6083 0.0072 0.0662 0.1944 0.0015 0.0205 0.0669 0.0551 30 H23 1s 1.1964 -3.4090 -0.0317 -0.4247 -1.0004 -0.9878 -0.3614 -1.2873 -0.3970 31 O1 2py -0.0011 0.0114 0.0042 -0.0060 -0.0092 -0.0130 -0.0021 -0.0232 0.0010 32 O1 2py 0.0348 -0.0080 -0.0261 0.0333 0.0508 0.0872 0.0140 0.1663 0.0029 33 O1 2py -0.5418 0.0661 -0.0395 -0.2337 -0.4791 -0.5274 -0.1134 -0.8971 -0.0999 34 O1 3d2- 0.0204 0.0179 0.0020 -0.0041 -0.0066 0.0170 0.0047 0.0118 0.0007 35 O1 3d1- 0.0042 -0.0028 -0.0458 0.0124 0.0001 0.0016 -0.0099 -0.0028 -0.0005 36 O23 1s -0.1610 0.3920 -0.0322 -0.1334 -0.3380 0.2116 0.0542 0.2026 0.0354 37 O23 1s -0.6259 1.6011 -0.1039 -0.3732 -0.8752 0.8144 0.2437 0.7088 0.1368 38 O23 2px -0.0011 -0.0022 -0.0057 0.0088 0.0163 0.0361 0.0098 0.0128 -0.0034 39 O23 2px 0.1297 -0.1141 0.0282 -0.0847 -0.1454 -0.1945 -0.0510 -0.1915 -0.0149 40 O23 2px 0.1130 -2.6088 0.0316 0.0618 0.1068 -0.9256 -0.2889 -1.2873 -0.2626 41 O23 2py -0.0145 0.0228 0.0001 0.0037 0.0110 0.0370 0.0139 -0.0238 -0.0034 42 O23 2py 0.1025 -0.3318 -0.0111 -0.0731 -0.1648 -0.1618 -0.0626 0.0033 -0.0149 43 O23 2py 1.5565 -3.1978 0.0162 -0.4371 -0.6537 -2.6728 -0.7283 -4.0474 -0.7087 44 O23 2pz 0.0021 0.0106 0.0450 0.0550 -0.0294 0.0023 -0.0029 -0.0022 0.0083 45 O23 2pz -0.0216 -0.0351 -0.2732 -0.4495 0.2068 -0.0454 0.1432 0.0312 -0.0848 46 O23 2pz -0.0791 0.3167 -1.0684 1.4345 -0.3707 0.1232 -0.5124 0.1678 -2.7162 47 O23 3d2- -0.0220 -0.0075 -0.0027 -0.0010 -0.0090 0.0078 -0.0003 0.0191 0.0038 48 O23 3d1- -0.0092 0.0171 -0.0097 -0.0029 0.0040 0.0017 -0.0167 0.0030 -0.0452 49 O23 3d0 -0.0227 0.0566 -0.0089 -0.0096 -0.0269 -0.0007 -0.0005 -0.0046 0.0018 50 O23 3d1+ -0.0010 0.0106 0.0454 -0.0161 0.0061 -0.0010 0.0029 0.0054 -0.0235 51 O23 3d2+ -0.0412 -0.0122 0.0025 -0.0017 -0.0063 0.0157 0.0056 0.0034 0.0004 52 N12 1s -0.3068 0.4958 0.1515 -0.1203 0.0000 0.0834 -0.0453 0.1544 -0.2465 53 N12 2px -0.4101 -0.2206 0.3815 0.0210 0.0587 -0.0226 -0.0032 -0.0143 -0.0062 54 N12 2px 0.6819 0.5093 -1.1750 -0.0346 -0.2347 0.0393 0.0749 -0.0423 0.0652 55 N12 2py 0.2245 0.1544 -0.0141 -0.5079 -0.1935 0.0626 0.0250 0.0686 -0.1100 56 N12 2py -0.4523 -0.2066 0.0935 1.0706 0.4193 -0.4108 0.0113 -0.5830 0.5236 57 N12 2pz -0.0730 0.1246 -0.2772 0.5158 0.1815 0.0549 -0.0322 0.0763 -0.0484 58 N12 2pz 0.0934 -0.2462 0.9085 -1.3282 -0.3362 -0.3338 0.2199 -0.5132 0.3577 59 N3 2py -0.2736 -0.0656 -0.3468 -0.2505 -0.1586 0.0511 0.0206 0.0475 -0.0335 60 N3 2py 0.4972 0.0748 1.0945 0.5323 0.4372 -0.2431 -0.0720 -0.2624 0.1662 61 N45 1s -0.2274 0.4408 -0.1562 0.0662 -0.0427 0.0175 0.0648 0.0834 0.2530 62 N45 2px -0.4701 -0.2344 -0.3191 0.0725 0.0673 -0.0247 -0.0128 -0.0196 -0.0040 63 N45 2px 0.7545 0.5633 1.0158 -0.2652 -0.2655 0.1026 -0.0237 -0.0067 -0.0762 64 N45 2py 0.2825 0.1782 -0.0097 0.2070 -0.4717 0.0520 -0.0066 0.0205 0.0892 65 N45 2py -0.5433 -0.2542 -0.0480 -0.4478 1.0354 -0.2912 -0.1533 -0.3950 -0.5914 66 N45 2pz 0.0873 -0.0861 -0.2656 0.2741 -0.4794 -0.0329 -0.0672 -0.0839 -0.0896 67 N45 2pz -0.1544 0.1550 0.8716 -0.7709 1.0426 0.1717 0.3591 0.4888 0.5198 68 N6 2py -0.3121 -0.0414 0.2779 0.0633 -0.3389 0.0516 0.0053 0.0290 0.0506 69 N6 2py 0.5805 -0.0117 -0.9106 -0.0368 0.8311 -0.2418 -0.0504 -0.1930 -0.2359 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1138 2.3242 0.4592 0.9320 1.8300 3.6578 0.0627 0.0314 0.0624 0.0306 2px 2.0874 2.1919 0.0000 0.0000 1.5226 3.6268 0.6062 0.3499 0.5648 1.1394 2pz 2.2649 2.4351 0.0000 0.0000 1.6104 3.2590 1.2623 1.5743 1.1542 0.5746 3d0 1.9606 1.6673 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8101 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0498 1.1156 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0906 2.1753 0.0000 0.0000 1.9102 3.2318 1.8316 -0.0147 1.7337 -0.0175 3d2- 1.0364 1.1443 0.0000 0.0000 0.0033 0.0127 0.0000 0.0000 0.0000 0.0000 3d1- 1.1285 1.2024 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8666 15.0806 0.4592 0.9320 6.8956 13.8201 3.7628 1.9409 3.5151 1.7272 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16621591 0.00000000 -3.22330408 Total nuclear -0.00113384 0.00000000 1.19052737 Total 0.16508207 0.00000000 -2.03277671 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.26224714 0.00000000 1.74596405 -214.25022536 0.00000000 -453.45439796 Total nuclear 184.04612900 0.00000000 -0.00004574 184.03777158 0.00000000 456.84632035 Total -29.21611814 0.00000000 1.74591830 -30.21245378 0.00000000 3.39192239 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.01171238) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.59006452 0.00000000 2.61894607 119.10809719 0.00000000 -239.69816171 Total nuclear -136.39591697 0.00000000 -0.00006862 -136.40845309 0.00000000 272.80437006 Total -15.80585245 0.00000000 2.61887745 -17.30035590 0.00000000 33.10620835 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000202 -0.00000300 -0.00000098 VJTIP 0.00000276 0.00000083 0.00000359 VJTIM 0.00000210 -0.00000190 0.00000019 ATVX -0.00001016 -0.00000244 -0.00001260 AIVX -0.00000711 -0.00000170 -0.00000881 VJAIP -0.00000531 0.00000146 -0.00000385 VJAIM -0.00000479 0.00000116 -0.00000363 BVATP -0.00000042 -0.00000026 -0.00000068 BVATM -0.00000019 -0.00000102 -0.00000121 BJATP 0.00000338 -0.00000077 0.00000261 BJATM 0.00000243 -0.00000060 0.00000183 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001529 -0.00000825 -0.00002354 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13299.6217173.59 Properties 649.40 715.19 Gradients 484.18 487.70 Total time34087.4643702.45 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09235355 -0.00002354 -0.00002105 -0.00636234 1 2 1 -0.09235355 -0.00002354 2 -0.00002105 -0.00636234 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09235355 2 -0.00002230 -0.00636234 Energies and eigenvectors: -305.09235356 -305.00636234 0.99999997 -0.00025929 0.00025929 0.99999997 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3010 u220du 2ud0 -0.110672 0.012248 3017 u220du d20u 0.122451 0.014994 3019 u220du dudu 0.220752 0.048731 3020 u220du uddu 0.157715 0.024874 3022 u220du d02u -0.116756 0.013632 3025 u220du u20d 0.061050 0.003727 3027 u220du duud 0.156078 0.024360 3028 u220du udud 0.071674 0.005137 3030 u220du uudd 0.080262 0.006442 3031 u220du u02d -0.058223 0.003390 3040 u220du 0ud2 0.105810 0.011196 3115 u2dudu 2ud0 0.088192 0.007778 3122 u2dudu d20u -0.097681 0.009541 3124 u2dudu dudu -0.176021 0.030983 3125 u2dudu uddu -0.125773 0.015819 3127 u2dudu d02u 0.093128 0.008673 3132 u2dudu duud -0.124473 0.015493 3133 u2dudu udud -0.057152 0.003266 3135 u2dudu uudd -0.064019 0.004098 3145 u2dudu 0ud2 -0.084345 0.007114 3299 u2uddu dudu 0.054814 0.003005 3395 u202du 2ud0 0.108442 0.011760 3402 u202du d20u -0.120068 0.014416 3404 u202du dudu -0.216420 0.046838 3405 u202du uddu -0.154628 0.023910 3407 u202du d02u 0.114486 0.013107 3410 u202du u20d -0.059870 0.003584 3412 u202du duud -0.153027 0.023417 3413 u202du udud -0.070267 0.004937 3415 u202du uudd -0.078706 0.006195 3416 u202du u02d 0.057098 0.003260 3425 u202du 0ud2 -0.103722 0.010758 4968 u220ud 2ud0 0.063887 0.004082 4969 u220uu 2dd0 -0.052428 0.002749 4978 u220ud d20u -0.070610 0.004986 4980 u220ud dudu -0.127306 0.016207 4981 u220ud uddu -0.090995 0.008280 4982 u220uu dddu -0.132304 0.017504 4984 u220ud d02u 0.067327 0.004533 4989 u220uu d20d -0.061783 0.003817 4991 u220ud duud -0.090029 0.008105 4993 u220uu ddud -0.057890 0.003351 4997 u220uu dudd -0.097039 0.009417 4998 u220uu uddd -0.073657 0.005425 5001 u220uu d02d 0.058905 0.003470 5013 u220ud 0ud2 -0.061080 0.003731 5014 u220uu 0dd2 0.050117 0.002512 5121 u2duud 2ud0 -0.051063 0.002607 5131 u2duud d20u 0.056501 0.003192 5133 u2duud dudu 0.101818 0.010367 5134 u2duud uddu 0.072785 0.005298 5135 u2duuu dddu 0.105568 0.011145 5137 u2duud d02u -0.053865 0.002901 5144 u2duud duud 0.072017 0.005186 5150 u2duuu dudd 0.077389 0.005989 5151 u2duuu uddd 0.058768 0.003454 5529 u202ud 2ud0 -0.062600 0.003919 5530 u202uu 2dd0 0.051372 0.002639 5539 u202ud d20u 0.069237 0.004794 5541 u202ud dudu 0.124810 0.015578 5542 u202ud uddu 0.089215 0.007959 5543 u202uu dddu 0.129716 0.016826 5545 u202ud d02u -0.066019 0.004359 5550 u202uu d20d 0.060576 0.003669 5552 u202ud duud 0.088271 0.007792 5554 u202uu ddud 0.056753 0.003221 5558 u202uu dudd 0.095124 0.009049 5559 u202uu uddd 0.072220 0.005216 5562 u202uu d02d -0.057755 0.003336 5574 u202ud 0ud2 0.059874 0.003585 5937 u2uudd 2ud0 -0.073554 0.005410 5938 u2uudu 2dd0 0.060312 0.003638 5947 u2uudd d20u 0.081391 0.006624 5949 u2uudd dudu 0.146730 0.021530 5950 u2uudd uddu 0.104887 0.011001 5951 u2uudu dddu 0.152391 0.023223 5953 u2uudd d02u -0.077612 0.006024 5958 u2uudu d20d 0.071095 0.005055 5960 u2uudd duud 0.103749 0.010764 5962 u2uudu ddud 0.066540 0.004428 5965 u2uudd uudd 0.053391 0.002851 5966 u2uudu dudd 0.111707 0.012478 5967 u2uudu uddd 0.084733 0.007180 5970 u2uudu d02d -0.067787 0.004595 5982 u2uudd 0ud2 0.070343 0.004948 5983 u2uudu 0dd2 -0.057672 0.003326 11497 u2uuud dddu -0.117998 0.013923 11499 u2uuud d20d -0.055149 0.003041 11500 u2uuud ddud -0.051752 0.002678 11502 u2uuud dudd -0.086574 0.007495 11503 u2uuud uddd -0.065822 0.004333 11504 u2uuuu dddd -0.099897 0.009979 11506 u2uuud d02d 0.052584 0.002765 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.060271 0.003633 1676 u22020 2du0 -0.122164 0.014924 1680 u22020 2ud0 -0.056410 0.003182 1685 u22020 ud20 -0.064402 0.004148 1701 u22020 u20d 0.165534 0.027401 1703 u22020 20ud 0.050007 0.002501 1705 u22020 udud 0.389968 0.152075 1706 u22020 02ud -0.052072 0.002712 1707 u22020 uudd 0.086630 0.007505 1708 u22020 u02d -0.157537 0.024818 1713 u22020 ud02 0.061929 0.003835 1714 u22020 0202 0.050070 0.002507 1716 u22020 0du2 0.116654 0.013608 1718 u22020 0ud2 0.053878 0.002903 1719 u22020 0022 -0.054672 0.002989 1829 u2du20 2du0 0.097248 0.009457 1838 u2du20 ud20 0.051222 0.002624 1854 u2du20 u20d -0.131940 0.017408 1858 u2du20 udud -0.310765 0.096575 1860 u2du20 uudd -0.068974 0.004757 1861 u2du20 u02d 0.125561 0.015766 1869 u2du20 0du2 -0.092937 0.008637 2113 u2ud20 udud 0.097035 0.009416 2234 u20220 2200 0.058950 0.003475 2237 u20220 2du0 0.119485 0.014277 2241 u20220 2ud0 0.055170 0.003044 2246 u20220 ud20 0.062966 0.003965 2262 u20220 u20d -0.162085 0.026272 2266 u20220 udud -0.381842 0.145803 2267 u20220 02ud 0.051011 0.002602 2268 u20220 uudd -0.084823 0.007195 2269 u20220 u02d 0.154292 0.023806 2274 u20220 ud02 -0.060627 0.003676 2277 u20220 0du2 -0.114199 0.013041 2279 u20220 0ud2 -0.052742 0.002782 2280 u20220 0022 0.053535 0.002866 3009 u220du d2u0 0.109176 0.011919 3011 u220du u2d0 -0.062998 0.003969 3114 u2dudu d2u0 -0.086972 0.007564 3116 u2dudu u2d0 0.050186 0.002519 3394 u202du d2u0 -0.106941 0.011436 3396 u202du u2d0 0.061710 0.003808 4494 u2uu20 2dd0 0.089379 0.007989 4501 u2uu20 d20d 0.105436 0.011117 4502 u2uu20 ddud 0.240364 0.057775 4505 u2uu20 dudd 0.065028 0.004229 4506 u2uu20 uddd 0.203268 0.041318 4508 u2uu20 d02d -0.100339 0.010068 4512 u2uu20 0dd2 -0.085397 0.007293 4967 u220ud d2u0 -0.062872 0.003953 4971 u220uu d2d0 0.051409 0.002643 5120 u2duud d2u0 0.050270 0.002527 5528 u202ud d2u0 0.061634 0.003799 5532 u202uu d2d0 -0.050411 0.002541 5936 u2uudd d2u0 0.072494 0.005255 5940 u2uudu d2d0 -0.059213 0.003506 6979 u22002 udud -0.052006 0.002705 7540 u20202 udud 0.051353 0.002637 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409334.97 8184.0010766118.92 60 LUSCR2 22974.69 3672.00 796358.73 126.00 21520.12 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323576.84 17899.0011316086.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2875.81 0.08 SIGMA1 39034 299.21 0.01 CNTRCT 780 1894.87 0.06 SBDIAG 2 10710.63 0.31 PCG 2 692.38 0.02 SIGMA 24 14416.24 0.42 DIADNS 52 733.21 0.02 TRDNS2O 2 412.02 0.01 MKTG3 2 755.28 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34088.06 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Jan 9 04:50:48 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Thu Jan 9 04:50:49 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart